============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. PHE 4 1.000 61.335 60.812 0.870 -99.200 -91.000 TYR 8 0.840 65.793 65.624 8.178 -99.200 -91.000 PHE 9 1.000 62.213 57.942 5.337 -99.200 -91.000 TYR 19 0.840 68.034 58.083 19.342 -99.200 -91.000 TYR 22 0.840 64.143 46.475 13.528 -99.200 -91.000 TYR 27 0.840 55.901 36.745 16.232 -99.200 -91.000 HIS 37 0.900 45.196 30.169 7.544 -99.200 -91.000 TYR 38 0.840 43.365 31.440 15.581 -99.200 -91.000 TYR 40 0.840 42.552 36.312 5.262 -99.200 -91.000 HIS 45 0.900 35.941 31.468 7.942 -99.200 -91.000 HIS 46 0.900 33.077 40.113 12.340 -99.200 -91.000 PHE 47 1.000 35.884 42.678 8.856 -99.200 -91.000 TYR 76 0.840 54.737 40.590 10.469 -99.200 -91.000 TRP 78 1.040 48.407 44.678 19.914 -99.200 -91.000 TRP6 78 1.020 48.468 46.212 18.110 -99.200 -91.000 HIS 92 0.900 37.813 48.129 17.745 -99.200 -91.000 TYR 93 0.840 43.639 48.147 16.650 -99.200 -91.000 TYR 95 0.840 33.872 46.069 12.125 -99.200 -91.000 TYR 107 0.840 23.968 67.526 11.337 -99.200 -91.000 TYR 113 0.840 26.970 58.128 19.941 -99.200 -91.000 PHE 114 1.000 23.594 60.445 26.352 -99.200 -91.000 HIS 125 0.900 28.108 55.788 10.429 -99.200 -91.000 TRP 127 1.040 32.899 51.974 11.211 -99.200 -91.000 TRP6 127 1.020 33.675 52.763 13.296 -99.200 -91.000 TRP 128 1.040 29.322 55.157 16.096 -99.200 -91.000 TRP6 128 1.020 31.123 54.463 17.463 -99.200 -91.000 HIS 134 0.900 34.390 42.397 16.581 -99.200 -91.000 PHE 135 1.000 34.786 48.612 21.214 -99.200 -91.000 HIS 141 0.900 40.759 38.590 23.663 -99.200 -91.000 PHE 142 1.000 42.655 44.072 25.632 -99.200 -91.000 PHE 145 1.000 43.218 52.757 33.149 -99.200 -91.000 PHE 157 1.000 39.586 55.842 13.159 -99.200 -91.000 PHE 158 1.000 31.348 58.061 13.974 -99.200 -91.000 TRP 162 1.040 31.322 64.856 11.539 -99.200 -91.000 TRP6 162 1.020 29.689 64.528 13.222 -99.200 -91.000 TYR 166 0.840 33.346 69.433 7.540 -99.200 -91.000 PHE 168 1.000 40.390 73.796 8.978 -99.200 -91.000 PHE 171 1.000 39.995 78.509 10.374 -99.200 -91.000 HIS 175 0.900 51.173 78.462 15.731 -99.200 -91.000 TYR 177 0.840 43.077 71.163 12.504 -99.200 -91.000 PHE 180 1.000 41.061 68.954 17.767 -99.200 -91.000 HIS 189 0.900 44.736 58.011 25.221 -99.200 -91.000 TRP 196 1.040 49.450 47.378 28.387 -99.200 -91.000 TRP6 196 1.020 51.711 46.708 28.510 -99.200 -91.000 PHE 201 1.000 51.395 42.227 30.139 -99.200 -91.000 PHE 207 1.000 45.473 52.963 36.981 -99.200 -91.000 TRP 220 1.040 58.158 55.132 19.294 -99.200 -91.000 TRP6 220 1.020 57.665 53.172 18.064 -99.200 -91.000 TRP 223 1.040 54.445 62.540 16.909 -99.200 -91.000 TRP6 223 1.020 55.166 63.006 19.115 -99.200 -91.000 PHE 230 1.000 58.043 63.573 4.440 -99.200 -91.000 TYR 231 0.840 59.431 56.821 -1.121 -99.200 -91.000 PHE 234 1.000 58.506 64.737 -1.068 -99.200 -91.000 TYR 247 0.840 53.508 69.281 13.168 -99.200 -91.000 HIS 256 0.900 64.506 70.179 5.688 -99.200 -91.000 HIS 268 0.900 62.440 64.054 24.216 -99.200 -91.000 PHE 277 1.000 57.133 52.208 29.924 -99.200 -91.000 PHE 291 1.000 52.887 48.976 18.924 -99.200 -91.000 HIS 293 0.900 62.755 45.949 18.821 -99.200 -91.000 TYR 295 0.840 53.141 51.076 14.320 -99.200 -91.000 TRP 298 1.040 52.113 46.430 9.135 -99.200 -91.000 TRP6 298 1.020 51.243 48.599 9.488 -99.200 -91.000 HIS 299 0.900 54.701 51.777 9.962 -99.200 -91.000 TYR 305 0.840 52.799 51.921 5.650 -99.200 -91.000 TYR 311 0.840 67.132 46.887 0.037 -99.200 -91.000 PHE 325 1.000 66.310 52.257 4.565 -99.200 -91.000 PHE 328 1.000 68.807 49.051 12.001 -99.200 -91.000 TYR 329 0.840 63.621 46.695 2.684 -99.200 -91.000 TRP 343 1.040 49.802 35.970 5.273 -99.200 -91.000 TRP6 343 1.020 48.307 37.721 5.791 -99.200 -91.000 TYR 345 0.840 45.392 29.891 2.827 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jfaA1 MET 1 HA 0.08 -0.03 0.15 -0.75 4.52 3.97 1jfaA1 MET 1 HB2 0.32 0.15 0.01 -0.04 2.15 2.59 1jfaA1 MET 1 HB3 0.13 -0.12 0.17 -0.04 2.03 2.16 1jfaA1 MET 1 HG2 0.10 -0.00 0.04 -0.04 2.63 2.73 1jfaA1 MET 1 HG3 0.11 -0.05 0.06 -0.04 2.56 2.64 1jfaA1 MET 1 HE3 0.26 -0.01 0.00 -0.04 2.10 2.31 1jfaA1 GLU 2 H 0.15 -0.15 0.18 -0.55 8.60 8.23 1jfaA1 GLU 2 HA 0.07 0.26 0.76 -0.75 4.29 4.63 1jfaA1 GLU 2 HB2 0.04 0.04 -0.09 -0.04 2.09 2.04 1jfaA1 GLU 2 HB3 0.07 -0.06 0.01 -0.04 1.99 1.97 1jfaA1 GLU 2 HG2 0.03 -0.02 0.01 -0.04 2.34 2.32 1jfaA1 GLU 2 HG3 0.07 -0.04 0.01 -0.04 2.34 2.35 1jfaA1 ASN 3 H 0.21 -0.14 0.16 -0.55 8.53 8.22 1jfaA1 ASN 3 HA 0.18 0.20 0.89 -0.75 4.76 5.27 1jfaA1 ASN 3 HB2 0.09 -0.08 0.11 -0.04 2.88 2.96 1jfaA1 ASN 3 HB3 0.07 0.01 -0.06 -0.04 2.79 2.77 1jfaA1 ASN 3 HD21 0.05 0.03 -0.01 -0.04 7.03 7.06 1jfaA1 ASN 3 HD22 0.05 -0.04 -0.02 -0.04 7.74 7.69 1jfaA1 PHE 4 H 0.10 0.17 0.09 -0.55 8.34 8.14 1jfaA1 PHE 4 HA -0.94 0.19 0.39 -0.75 4.62 3.50 1jfaA1 PHE 4 HB2 -0.46 0.09 0.06 -0.04 3.15 2.79 1jfaA1 PHE 4 HB3 -0.17 -0.06 0.09 -0.04 3.06 2.88 1jfaA1 PHE 4 HD2 -0.99 -0.02 -0.14 -0.04 7.28 6.09 1jfaA1 PHE 4 HE2 -0.53 0.04 -0.21 -0.04 7.38 6.64 1jfaA1 PHE 4 HZ -0.88 0.01 -0.14 -0.04 7.32 6.27 1jfaA1 PRO 5 HA -0.09 0.04 0.38 -0.51 4.44 4.26 1jfaA1 PRO 5 HB2 -0.15 -0.03 0.20 -0.04 2.28 2.26 1jfaA1 PRO 5 HB3 0.13 -0.02 0.12 -0.04 2.02 2.21 1jfaA1 PRO 5 HG2 0.10 0.06 0.05 -0.04 2.03 2.20 1jfaA1 PRO 5 HG3 0.07 0.09 0.08 -0.04 2.03 2.23 1jfaA1 PRO 5 HD2 -1.12 0.11 0.06 -0.04 3.68 2.69 1jfaA1 PRO 5 HD3 -0.55 0.24 0.20 -0.04 3.65 3.50 1jfaA1 THR 6 H -0.06 0.65 0.34 -0.55 8.28 8.66 1jfaA1 THR 6 HA 0.06 0.10 0.27 -0.75 4.39 4.06 1jfaA1 THR 6 HB 0.02 -0.07 0.09 -0.04 4.32 4.32 1jfaA1 THR 6 HG23 0.03 0.01 -0.04 -0.04 1.22 1.18 1jfaA1 GLU 7 H 0.01 0.14 -0.05 -0.55 8.60 8.15 1jfaA1 GLU 7 HA 0.02 0.07 0.38 -0.75 4.29 4.00 1jfaA1 GLU 7 HB2 0.04 -0.08 0.09 -0.04 2.09 2.11 1jfaA1 GLU 7 HB3 0.02 0.02 0.01 -0.04 1.99 2.01 1jfaA1 GLU 7 HG2 0.01 0.03 0.05 -0.04 2.34 2.38 1jfaA1 GLU 7 HG3 0.01 -0.02 0.10 -0.04 2.34 2.38 1jfaA1 TYR 8 H 0.14 0.08 -0.15 -0.55 8.29 7.80 1jfaA1 TYR 8 HA -0.03 0.02 0.35 -0.75 4.56 4.14 1jfaA1 TYR 8 HB2 0.01 -0.04 0.09 -0.04 3.06 3.08 1jfaA1 TYR 8 HB3 -0.04 0.13 0.06 -0.04 2.98 3.09 1jfaA1 TYR 8 HD2 -0.01 -0.04 0.05 -0.04 7.15 7.11 1jfaA1 TYR 8 HE2 -0.30 0.01 -0.05 -0.04 6.85 6.46 1jfaA1 PHE 9 H 0.05 0.61 -0.26 -0.55 8.34 8.20 1jfaA1 PHE 9 HA -0.27 0.00 0.35 -0.75 4.62 3.96 1jfaA1 PHE 9 HB2 -0.31 0.05 0.01 -0.04 3.15 2.86 1jfaA1 PHE 9 HB3 -0.10 0.04 0.06 -0.04 3.06 3.02 1jfaA1 PHE 9 HD2 -0.07 -0.02 -0.10 -0.04 7.28 7.06 1jfaA1 PHE 9 HE2 0.04 0.13 -0.04 -0.04 7.38 7.47 1jfaA1 PHE 9 HZ 0.08 0.07 -0.02 -0.04 7.32 7.40 1jfaA1 LEU 10 H -0.01 0.66 -0.07 -0.55 8.37 8.41 1jfaA1 LEU 10 HA -0.38 0.03 0.39 -0.75 4.35 3.64 1jfaA1 LEU 10 HB2 -0.05 0.08 0.20 -0.04 1.64 1.83 1jfaA1 LEU 10 HB3 -0.08 -0.12 -0.10 -0.04 1.64 1.30 1jfaA1 LEU 10 HG -0.13 0.12 0.05 -0.04 1.64 1.64 1jfaA1 LEU 10 HD13 -0.04 -0.05 -0.09 -0.04 0.93 0.71 1jfaA1 LEU 10 HD23 -0.69 0.00 -0.06 -0.04 0.89 0.11 1jfaA1 ASN 11 H -0.01 0.64 -0.07 -0.55 8.53 8.53 1jfaA1 ASN 11 HA 0.03 -0.05 0.36 -0.75 4.76 4.35 1jfaA1 ASN 11 HB2 0.05 -0.04 0.09 -0.04 2.88 2.95 1jfaA1 ASN 11 HB3 0.09 0.11 0.18 -0.04 2.79 3.14 1jfaA1 ASN 11 HD21 0.06 0.02 -0.02 -0.04 7.03 7.05 1jfaA1 ASN 11 HD22 0.05 -0.07 0.03 -0.04 7.74 7.72 1jfaA1 THR 12 H -0.09 0.51 -0.00 -0.55 8.28 8.15 1jfaA1 THR 12 HA -0.06 -0.02 0.36 -0.75 4.39 3.91 1jfaA1 THR 12 HB -0.22 -0.02 0.03 -0.04 4.32 4.07 1jfaA1 THR 12 HG23 -0.17 0.02 0.07 -0.04 1.22 1.10 1jfaA1 THR 13 H -0.35 0.53 -0.26 -0.55 8.28 7.66 1jfaA1 THR 13 HA -0.24 0.00 0.36 -0.75 4.39 3.76 1jfaA1 THR 13 HB -0.19 0.09 0.14 -0.04 4.32 4.32 1jfaA1 THR 13 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.11 1jfaA1 VAL 14 H -0.00 0.59 -0.09 -0.55 8.24 8.20 1jfaA1 VAL 14 HA 0.17 0.03 0.41 -0.75 4.13 3.99 1jfaA1 VAL 14 HB 0.12 0.12 0.19 -0.04 2.12 2.51 1jfaA1 VAL 14 HG13 0.27 -0.02 -0.13 -0.04 0.97 1.05 1jfaA1 VAL 14 HG23 0.26 0.03 -0.00 -0.04 0.95 1.20 1jfaA1 ARG 15 H 0.07 0.62 -0.00 -0.55 8.46 8.60 1jfaA1 ARG 15 HA 0.26 -0.02 0.39 -0.75 4.34 4.22 1jfaA1 ARG 15 HB2 0.04 0.11 0.16 -0.04 1.90 2.17 1jfaA1 ARG 15 HB3 0.36 -0.05 0.05 -0.04 1.80 2.12 1jfaA1 ARG 15 HG2 0.16 -0.06 0.02 -0.04 1.67 1.74 1jfaA1 ARG 15 HG3 0.08 0.37 -0.05 -0.04 1.67 2.03 1jfaA1 ARG 15 HD2 0.08 -0.07 -0.10 -0.04 3.22 3.10 1jfaA1 ARG 15 HD3 0.05 -0.02 -0.08 -0.04 3.22 3.14 1jfaA1 LEU 16 H -0.01 0.84 -0.14 -0.55 8.37 8.51 1jfaA1 LEU 16 HA 0.04 -0.04 0.35 -0.75 4.35 3.94 1jfaA1 LEU 16 HB2 -0.10 -0.02 0.07 -0.04 1.64 1.54 1jfaA1 LEU 16 HB3 -0.10 0.20 0.22 -0.04 1.64 1.92 1jfaA1 LEU 16 HG 0.06 0.01 -0.28 -0.04 1.64 1.39 1jfaA1 LEU 16 HD13 0.08 -0.03 -0.04 -0.04 0.93 0.90 1jfaA1 LEU 16 HD23 -0.17 -0.01 -0.03 -0.04 0.89 0.64 1jfaA1 LEU 17 H -0.13 0.63 -0.02 -0.55 8.37 8.30 1jfaA1 LEU 17 HA -0.12 0.01 0.37 -0.75 4.35 3.87 1jfaA1 LEU 17 HB2 -0.94 0.08 0.14 -0.04 1.64 0.88 1jfaA1 LEU 17 HB3 -1.24 -0.05 0.06 -0.04 1.64 0.37 1jfaA1 LEU 17 HG -0.44 0.20 0.08 -0.04 1.64 1.45 1jfaA1 LEU 17 HD13 -1.06 -0.02 -0.04 -0.04 0.93 -0.22 1jfaA1 LEU 17 HD23 -0.57 -0.02 -0.04 -0.04 0.89 0.22 1jfaA1 GLU 18 H 0.13 0.52 -0.31 -0.55 8.60 8.40 1jfaA1 GLU 18 HA 0.22 0.05 0.59 -0.75 4.29 4.39 1jfaA1 GLU 18 HB2 0.18 0.06 0.21 -0.04 2.09 2.50 1jfaA1 GLU 18 HB3 0.09 -0.06 0.04 -0.04 1.99 2.02 1jfaA1 GLU 18 HG2 0.34 -0.02 0.00 -0.04 2.34 2.62 1jfaA1 GLU 18 HG3 0.32 0.30 0.03 -0.04 2.34 2.95 1jfaA1 TYR 19 H 0.44 0.79 0.14 -0.55 8.29 9.10 1jfaA1 TYR 19 HA 0.10 -0.03 0.33 -0.75 4.56 4.20 1jfaA1 TYR 19 HB2 0.13 0.13 0.16 -0.04 3.06 3.44 1jfaA1 TYR 19 HB3 0.13 -0.08 -0.08 -0.04 2.98 2.92 1jfaA1 TYR 19 HD2 0.09 0.42 0.12 -0.04 7.15 7.74 1jfaA1 TYR 19 HE2 0.06 -0.06 0.00 -0.04 6.85 6.81 1jfaA1 ILE 20 H 0.25 0.38 -0.43 -0.55 8.25 7.91 1jfaA1 ILE 20 HA 0.16 0.11 0.66 -0.75 4.18 4.36 1jfaA1 ILE 20 HB 0.18 -0.04 0.05 -0.04 1.89 2.04 1jfaA1 ILE 20 HG12 0.22 0.23 0.06 -0.04 1.49 1.96 1jfaA1 ILE 20 HG13 0.31 0.01 -0.27 -0.04 1.21 1.22 1jfaA1 ILE 20 HG23 0.36 0.00 -0.05 -0.04 0.93 1.20 1jfaA1 ILE 20 HD13 0.37 -0.04 -0.15 -0.04 0.88 1.01 1jfaA1 ARG 21 H 0.19 0.51 -0.37 -0.55 8.46 8.24 1jfaA1 ARG 21 HA 0.15 0.03 0.34 -0.75 4.34 4.11 1jfaA1 ARG 21 HB2 0.22 0.24 0.20 -0.04 1.90 2.51 1jfaA1 ARG 21 HB3 0.13 -0.10 0.17 -0.04 1.80 1.96 1jfaA1 ARG 21 HG2 0.09 -0.05 -0.03 -0.04 1.67 1.64 1jfaA1 ARG 21 HG3 0.12 0.08 -0.36 -0.04 1.67 1.46 1jfaA1 ARG 21 HD2 0.08 0.03 -0.08 -0.04 3.22 3.22 1jfaA1 ARG 21 HD3 0.08 -0.05 -0.02 -0.04 3.22 3.19 1jfaA1 TYR 22 H 0.19 0.74 0.16 -0.55 8.29 8.83 1jfaA1 TYR 22 HA -0.84 0.01 0.38 -0.75 4.56 3.36 1jfaA1 TYR 22 HB2 -0.21 0.02 0.19 -0.04 3.06 3.01 1jfaA1 TYR 22 HB3 -0.14 -0.08 0.08 -0.04 2.98 2.81 1jfaA1 TYR 22 HD2 0.02 -0.02 -0.03 -0.04 7.15 7.08 1jfaA1 TYR 22 HE2 0.06 0.10 0.02 -0.04 6.85 6.99 1jfaA1 ARG 23 H -0.83 0.28 0.28 -0.55 8.46 7.63 1jfaA1 ARG 23 HA -0.17 0.01 0.52 -0.75 4.34 3.95 1jfaA1 ARG 23 HB2 -0.05 -0.12 0.12 -0.04 1.90 1.80 1jfaA1 ARG 23 HB3 -0.03 0.10 -0.17 -0.04 1.80 1.66 1jfaA1 ARG 23 HG2 -0.04 0.27 0.01 -0.04 1.67 1.88 1jfaA1 ARG 23 HG3 -0.04 0.07 -0.15 -0.04 1.67 1.51 1jfaA1 ARG 23 HD2 0.01 -0.08 -0.02 -0.04 3.22 3.09 1jfaA1 ARG 23 HD3 0.04 -0.01 -0.05 -0.04 3.22 3.16 1jfaA1 ASP 24 H -0.10 0.06 0.13 -0.55 8.40 7.94 1jfaA1 ASP 24 HA -0.14 0.07 0.43 -0.75 4.63 4.24 1jfaA1 ASP 24 HB2 -0.04 -0.02 0.05 -0.04 2.71 2.65 1jfaA1 ASP 24 HB3 -0.05 0.05 0.10 -0.04 2.70 2.77 1jfaA1 SER 25 H -0.03 0.18 0.21 -0.55 8.46 8.27 1jfaA1 SER 25 HA 0.00 0.22 0.87 -0.75 4.49 4.83 1jfaA1 SER 25 HB2 0.03 -0.12 0.17 -0.04 3.95 3.98 1jfaA1 SER 25 HB3 0.03 0.17 -0.05 -0.04 3.93 4.05 1jfaA1 ASN 26 H 0.02 0.19 0.12 -0.55 8.53 8.32 1jfaA1 ASN 26 HA 0.02 0.14 0.54 -0.75 4.76 4.71 1jfaA1 ASN 26 HB2 0.02 0.02 0.06 -0.04 2.88 2.94 1jfaA1 ASN 26 HB3 0.02 -0.01 0.16 -0.04 2.79 2.92 1jfaA1 ASN 26 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 1jfaA1 ASN 26 HD22 0.00 0.01 0.03 -0.04 7.74 7.75 1jfaA1 TYR 27 H 0.12 0.04 -0.49 -0.55 8.29 7.41 1jfaA1 TYR 27 HA -0.03 0.05 0.58 -0.75 4.56 4.41 1jfaA1 TYR 27 HB2 -0.04 -0.05 0.06 -0.04 3.06 3.00 1jfaA1 TYR 27 HB3 -0.08 0.03 0.11 -0.04 2.98 3.00 1jfaA1 TYR 27 HD2 -0.07 -0.03 0.03 -0.04 7.15 7.04 1jfaA1 TYR 27 HE2 -0.01 0.07 -0.03 -0.04 6.85 6.85 1jfaA1 THR 28 H 0.05 0.13 0.18 -0.55 8.28 8.10 1jfaA1 THR 28 HA -0.05 0.25 0.62 -0.75 4.39 4.45 1jfaA1 THR 28 HB -0.03 -0.07 0.17 -0.04 4.32 4.35 1jfaA1 THR 28 HG23 0.01 0.09 0.02 -0.04 1.22 1.29 1jfaA1 ARG 29 H -0.07 0.22 0.21 -0.55 8.46 8.27 1jfaA1 ARG 29 HA -0.16 0.25 0.48 -0.75 4.34 4.16 1jfaA1 ARG 29 HB2 -0.04 -0.03 0.24 -0.04 1.90 2.02 1jfaA1 ARG 29 HB3 -0.03 -0.03 -0.00 -0.04 1.80 1.70 1jfaA1 ARG 29 HG2 -0.04 0.04 0.03 -0.04 1.67 1.66 1jfaA1 ARG 29 HG3 -0.07 0.08 0.21 -0.04 1.67 1.85 1jfaA1 ARG 29 HD2 0.00 0.18 -0.04 -0.04 3.22 3.32 1jfaA1 ARG 29 HD3 -0.01 0.00 0.11 -0.04 3.22 3.28 1jfaA1 GLU 30 H -0.04 0.07 -0.11 -0.55 8.60 7.98 1jfaA1 GLU 30 HA -0.00 0.12 0.37 -0.75 4.29 4.02 1jfaA1 GLU 30 HB2 -0.01 -0.05 0.06 -0.04 2.09 2.06 1jfaA1 GLU 30 HB3 0.01 0.05 -0.00 -0.04 1.99 2.00 1jfaA1 GLU 30 HG2 0.01 0.04 0.03 -0.04 2.34 2.37 1jfaA1 GLU 30 HG3 0.01 0.05 0.04 -0.04 2.34 2.40 1jfaA1 GLU 31 H -0.06 0.07 -0.35 -0.55 8.60 7.71 1jfaA1 GLU 31 HA 0.01 0.06 0.51 -0.75 4.29 4.12 1jfaA1 GLU 31 HB2 -0.06 0.12 0.11 -0.04 2.09 2.22 1jfaA1 GLU 31 HB3 0.15 0.06 0.04 -0.04 1.99 2.20 1jfaA1 GLU 31 HG2 0.05 0.03 0.04 -0.04 2.34 2.42 1jfaA1 GLU 31 HG3 0.02 -0.12 0.06 -0.04 2.34 2.26 1jfaA1 ARG 32 H -0.29 0.53 -0.12 -0.55 8.46 8.02 1jfaA1 ARG 32 HA -0.31 0.06 0.42 -0.75 4.34 3.75 1jfaA1 ARG 32 HB2 -0.26 0.09 0.18 -0.04 1.90 1.87 1jfaA1 ARG 32 HB3 -0.17 -0.01 -0.04 -0.04 1.80 1.54 1jfaA1 ARG 32 HG2 -1.16 -0.03 -0.06 -0.04 1.67 0.38 1jfaA1 ARG 32 HG3 -0.83 0.09 -0.13 -0.04 1.67 0.77 1jfaA1 ARG 32 HD2 -0.49 0.30 -0.03 -0.04 3.22 2.96 1jfaA1 ARG 32 HD3 -1.08 -0.05 -0.06 -0.04 3.22 2.00 1jfaA1 ILE 33 H -0.06 0.63 -0.15 -0.55 8.25 8.12 1jfaA1 ILE 33 HA -0.02 0.00 0.33 -0.75 4.18 3.75 1jfaA1 ILE 33 HB 0.04 0.06 0.12 -0.04 1.89 2.06 1jfaA1 ILE 33 HG12 0.10 -0.05 -0.06 -0.04 1.49 1.44 1jfaA1 ILE 33 HG13 0.01 0.19 0.04 -0.04 1.21 1.40 1jfaA1 ILE 33 HG23 0.15 -0.01 -0.12 -0.04 0.93 0.90 1jfaA1 ILE 33 HD13 0.07 -0.03 -0.06 -0.04 0.88 0.83 1jfaA1 GLU 34 H 0.03 0.34 -0.33 -0.55 8.60 8.09 1jfaA1 GLU 34 HA 0.14 0.03 0.42 -0.75 4.29 4.12 1jfaA1 GLU 34 HB2 0.05 0.14 0.23 -0.04 2.09 2.46 1jfaA1 GLU 34 HB3 0.07 -0.07 -0.00 -0.04 1.99 1.94 1jfaA1 GLU 34 HG2 0.07 -0.04 0.06 -0.04 2.34 2.38 1jfaA1 GLU 34 HG3 0.04 0.28 0.13 -0.04 2.34 2.75 1jfaA1 ASN 35 H 0.05 0.61 -0.08 -0.55 8.53 8.56 1jfaA1 ASN 35 HA 0.11 -0.05 0.48 -0.75 4.76 4.55 1jfaA1 ASN 35 HB2 0.09 0.12 0.18 -0.04 2.88 3.22 1jfaA1 ASN 35 HB3 0.11 -0.04 0.03 -0.04 2.79 2.85 1jfaA1 ASN 35 HD21 0.28 -0.05 -0.01 -0.04 7.03 7.21 1jfaA1 ASN 35 HD22 0.45 0.05 -0.03 -0.04 7.74 8.17 1jfaA1 LEU 36 H -0.04 0.88 -0.02 -0.55 8.37 8.64 1jfaA1 LEU 36 HA -0.22 -0.02 0.30 -0.75 4.35 3.66 1jfaA1 LEU 36 HB2 -0.31 0.07 0.11 -0.04 1.64 1.48 1jfaA1 LEU 36 HB3 -1.29 -0.09 -0.10 -0.04 1.64 0.12 1jfaA1 LEU 36 HG -0.25 0.13 -0.00 -0.04 1.64 1.48 1jfaA1 LEU 36 HD13 -0.76 -0.02 -0.18 -0.04 0.93 -0.06 1jfaA1 LEU 36 HD23 -1.03 -0.01 -0.11 -0.04 0.89 -0.31 1jfaA1 HIS 37 H 0.26 0.59 -0.16 -0.55 8.41 8.56 1jfaA1 HIS 37 HA 0.33 0.12 0.43 -0.75 4.63 4.75 1jfaA1 HIS 37 HB2 0.21 0.04 0.24 -0.04 3.26 3.71 1jfaA1 HIS 37 HB3 0.16 0.06 0.18 -0.04 3.20 3.56 1jfaA1 HIS 37 HD2 0.12 -0.04 -0.07 -0.04 6.97 6.94 1jfaA1 HIS 37 HE1 -0.46 0.11 0.06 -0.04 7.75 7.41 1jfaA1 TYR 38 H 0.27 0.51 -0.16 -0.55 8.29 8.36 1jfaA1 TYR 38 HA -0.07 -0.00 0.42 -0.75 4.56 4.16 1jfaA1 TYR 38 HB2 0.06 0.11 0.16 -0.04 3.06 3.35 1jfaA1 TYR 38 HB3 0.03 0.06 0.18 -0.04 2.98 3.21 1jfaA1 TYR 38 HD2 0.02 0.08 -0.13 -0.04 7.15 7.07 1jfaA1 TYR 38 HE2 0.00 -0.03 -0.16 -0.04 6.85 6.62 1jfaA1 ALA 39 H 0.18 0.83 -0.01 -0.55 8.40 8.85 1jfaA1 ALA 39 HA 0.04 -0.08 0.40 -0.75 4.34 3.95 1jfaA1 ALA 39 HB3 0.06 0.02 0.01 -0.04 1.41 1.46 1jfaA1 TYR 40 H 0.25 0.74 -0.03 -0.55 8.29 8.70 1jfaA1 TYR 40 HA 0.11 -0.06 0.32 -0.75 4.56 4.18 1jfaA1 TYR 40 HB2 0.57 -0.04 0.04 -0.04 3.06 3.59 1jfaA1 TYR 40 HB3 0.22 0.19 0.13 -0.04 2.98 3.48 1jfaA1 TYR 40 HD2 0.03 0.09 -0.12 -0.04 7.15 7.12 1jfaA1 TYR 40 HE2 -0.07 0.07 -0.23 -0.04 6.85 6.58 1jfaA1 ASN 41 H -0.07 0.81 -0.11 -0.55 8.53 8.61 1jfaA1 ASN 41 HA -0.09 0.00 0.37 -0.75 4.76 4.29 1jfaA1 ASN 41 HB2 -0.54 0.10 0.18 -0.04 2.88 2.58 1jfaA1 ASN 41 HB3 -0.36 0.06 0.18 -0.04 2.79 2.63 1jfaA1 ASN 41 HD21 -0.25 -0.07 -0.08 -0.04 7.03 6.59 1jfaA1 ASN 41 HD22 -0.31 0.02 -0.12 -0.04 7.74 7.29 1jfaA1 LYS 42 H -0.26 0.55 -0.13 -0.55 8.42 8.03 1jfaA1 LYS 42 HA -0.17 0.04 0.54 -0.75 4.32 3.97 1jfaA1 LYS 42 HB2 -0.39 0.04 0.13 -0.04 1.87 1.61 1jfaA1 LYS 42 HB3 -0.18 0.05 0.11 -0.04 1.79 1.73 1jfaA1 LYS 42 HG2 -0.10 -0.03 -0.09 -0.04 1.46 1.20 1jfaA1 LYS 42 HG3 -0.15 -0.02 0.04 -0.04 1.46 1.29 1jfaA1 LYS 42 HD2 -0.08 -0.03 0.00 -0.04 1.69 1.54 1jfaA1 LYS 42 HD3 -0.06 -0.02 -0.09 -0.04 1.68 1.47 1jfaA1 LYS 42 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.88 1jfaA1 LYS 42 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.90 1jfaA1 ALA 43 H -0.15 0.61 -0.03 -0.55 8.40 8.28 1jfaA1 ALA 43 HA -0.18 -0.02 0.41 -0.75 4.34 3.80 1jfaA1 ALA 43 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 1jfaA1 ALA 44 H -0.35 0.87 -0.04 -0.55 8.40 8.33 1jfaA1 ALA 44 HA -0.12 -0.07 0.31 -0.75 4.34 3.71 1jfaA1 ALA 44 HB3 -0.58 0.01 -0.02 -0.04 1.41 0.79 1jfaA1 HIS 45 H 0.04 0.46 -0.30 -0.55 8.41 8.06 1jfaA1 HIS 45 HA -0.06 0.03 0.37 -0.75 4.63 4.21 1jfaA1 HIS 45 HB2 -0.09 0.15 0.16 -0.04 3.26 3.43 1jfaA1 HIS 45 HB3 -0.06 -0.07 -0.01 -0.04 3.20 3.01 1jfaA1 HIS 45 HD2 -0.03 -0.03 0.01 -0.04 6.97 6.88 1jfaA1 HIS 45 HE1 -0.01 -0.02 0.02 -0.04 7.75 7.70 1jfaA1 HIS 46 H -0.01 0.38 -0.37 -0.55 8.41 7.87 1jfaA1 HIS 46 HA -0.14 0.01 0.45 -0.75 4.63 4.19 1jfaA1 HIS 46 HB2 -0.25 0.02 0.11 -0.04 3.26 3.11 1jfaA1 HIS 46 HB3 -0.55 0.17 0.24 -0.04 3.20 3.02 1jfaA1 HIS 46 HD2 -2.05 0.03 -0.16 -0.04 6.97 4.74 1jfaA1 HIS 46 HE1 -0.05 -0.01 -0.05 -0.04 7.75 7.59 1jfaA1 PHE 47 H -0.12 0.64 0.03 -0.55 8.34 8.34 1jfaA1 PHE 47 HA -0.20 0.02 0.39 -0.75 4.62 4.07 1jfaA1 PHE 47 HB2 -0.12 0.04 0.02 -0.04 3.15 3.05 1jfaA1 PHE 47 HB3 -0.10 -0.04 0.01 -0.04 3.06 2.89 1jfaA1 PHE 47 HD2 -0.16 0.03 -0.10 -0.04 7.28 7.02 1jfaA1 PHE 47 HE2 -0.69 -0.02 -0.06 -0.04 7.38 6.57 1jfaA1 PHE 47 HZ -0.77 0.13 0.03 -0.04 7.32 6.66 1jfaA1 ALA 48 H -0.06 0.24 -0.80 -0.55 8.40 7.23 1jfaA1 ALA 48 HA -0.02 0.04 0.50 -0.75 4.34 4.11 1jfaA1 ALA 48 HB3 -0.08 0.01 -0.12 -0.04 1.41 1.17 1jfaA1 GLN 49 H -0.13 0.36 -0.30 -0.55 8.47 7.86 1jfaA1 GLN 49 HA -0.05 0.13 0.48 -0.75 4.36 4.17 1jfaA1 GLN 49 HB2 -0.15 -0.20 0.07 -0.04 2.15 1.84 1jfaA1 GLN 49 HB3 -0.07 -0.08 0.12 -0.04 2.02 1.95 1jfaA1 GLN 49 HG2 -0.07 0.01 0.09 -0.04 2.40 2.40 1jfaA1 GLN 49 HG3 -0.19 0.34 0.29 -0.04 2.39 2.80 1jfaA1 GLN 49 HE21 -0.14 -0.08 0.03 -0.04 6.97 6.74 1jfaA1 GLN 49 HE22 -0.67 0.26 0.20 -0.04 7.69 7.45 1jfaA1 PRO 50 HA -0.01 0.13 0.41 -0.51 4.44 4.46 1jfaA1 PRO 50 HB2 -0.01 -0.00 0.02 -0.04 2.28 2.25 1jfaA1 PRO 50 HB3 -0.01 0.11 0.13 -0.04 2.02 2.22 1jfaA1 PRO 50 HG2 -0.02 -0.10 0.14 -0.04 2.03 2.01 1jfaA1 PRO 50 HG3 -0.01 0.08 0.11 -0.04 2.03 2.17 1jfaA1 PRO 50 HD2 -0.03 0.06 0.27 -0.04 3.68 3.94 1jfaA1 PRO 50 HD3 -0.02 0.28 0.24 -0.04 3.65 4.11 1jfaA1 ARG 51 H -0.03 0.14 -0.10 -0.55 8.46 7.92 1jfaA1 ARG 51 HA -0.00 0.06 0.39 -0.75 4.34 4.03 1jfaA1 ARG 51 HB2 -0.01 0.01 0.08 -0.04 1.90 1.95 1jfaA1 ARG 51 HB3 -0.03 -0.01 0.06 -0.04 1.80 1.78 1jfaA1 ARG 51 HG2 0.00 0.02 -0.27 -0.04 1.67 1.38 1jfaA1 ARG 51 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 1jfaA1 ARG 51 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.16 1jfaA1 ARG 51 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.15 1jfaA1 GLN 52 H -0.06 0.13 -0.29 -0.55 8.47 7.69 1jfaA1 GLN 52 HA 0.03 -0.04 0.34 -0.75 4.36 3.94 1jfaA1 GLN 52 HB2 -0.07 0.28 -0.03 -0.04 2.15 2.28 1jfaA1 GLN 52 HB3 -0.02 -0.07 0.01 -0.04 2.02 1.90 1jfaA1 GLN 52 HG2 -0.21 -0.18 0.04 -0.04 2.40 2.01 1jfaA1 GLN 52 HG3 -0.59 0.52 0.10 -0.04 2.39 2.37 1jfaA1 GLN 52 HE21 -0.03 0.00 -0.06 -0.04 6.97 6.85 1jfaA1 GLN 52 HE22 -0.14 -0.04 -0.03 -0.04 7.69 7.44 1jfaA1 GLN 53 H -0.01 0.51 -0.23 -0.55 8.47 8.20 1jfaA1 GLN 53 HA 0.03 0.05 0.40 -0.75 4.36 4.09 1jfaA1 GLN 53 HB2 -0.00 0.02 0.07 -0.04 2.15 2.20 1jfaA1 GLN 53 HB3 0.00 -0.09 -0.03 -0.04 2.02 1.86 1jfaA1 GLN 53 HG2 -0.00 0.19 -0.15 -0.04 2.40 2.39 1jfaA1 GLN 53 HG3 -0.01 0.03 -0.16 -0.04 2.39 2.21 1jfaA1 GLN 53 HE21 0.00 -0.22 -0.07 -0.04 6.97 6.65 1jfaA1 GLN 53 HE22 0.03 0.65 0.07 -0.04 7.69 8.39 1jfaA1 GLN 54 H 0.01 0.44 -0.29 -0.55 8.47 8.09 1jfaA1 GLN 54 HA 0.02 0.05 0.49 -0.75 4.36 4.16 1jfaA1 GLN 54 HB2 0.02 0.07 0.19 -0.04 2.15 2.39 1jfaA1 GLN 54 HB3 0.02 -0.08 -0.05 -0.04 2.02 1.87 1jfaA1 GLN 54 HG2 0.01 -0.05 -0.01 -0.04 2.40 2.31 1jfaA1 GLN 54 HG3 0.01 0.16 0.01 -0.04 2.39 2.52 1jfaA1 GLN 54 HE21 0.00 -0.06 -0.08 -0.04 6.97 6.80 1jfaA1 GLN 54 HE22 0.00 0.01 -0.15 -0.04 7.69 7.51 1jfaA1 LEU 55 H 0.04 0.54 0.03 -0.55 8.37 8.44 1jfaA1 LEU 55 HA 0.05 0.09 0.57 -0.75 4.35 4.32 1jfaA1 LEU 55 HB2 0.07 0.03 -0.01 -0.04 1.64 1.70 1jfaA1 LEU 55 HB3 0.08 -0.11 0.07 -0.04 1.64 1.63 1jfaA1 LEU 55 HG 0.04 0.20 0.07 -0.04 1.64 1.90 1jfaA1 LEU 55 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.88 1jfaA1 LEU 55 HD23 0.03 -0.03 -0.11 -0.04 0.89 0.75 1jfaA1 LEU 56 H 0.09 0.52 -0.26 -0.55 8.37 8.17 1jfaA1 LEU 56 HA 0.17 0.01 0.63 -0.75 4.35 4.41 1jfaA1 LEU 56 HB2 0.20 -0.02 0.07 -0.04 1.64 1.85 1jfaA1 LEU 56 HB3 0.11 0.10 0.16 -0.04 1.64 1.98 1jfaA1 LEU 56 HG 0.13 -0.01 -0.24 -0.04 1.64 1.48 1jfaA1 LEU 56 HD13 0.38 -0.02 -0.07 -0.04 0.93 1.18 1jfaA1 LEU 56 HD23 0.11 -0.01 -0.07 -0.04 0.89 0.88 1jfaA1 LYS 57 H 0.09 0.20 0.02 -0.55 8.42 8.18 1jfaA1 LYS 57 HA 0.03 0.12 0.44 -0.75 4.32 4.16 1jfaA1 LYS 57 HB2 0.04 -0.05 0.18 -0.04 1.87 2.00 1jfaA1 LYS 57 HB3 0.02 -0.05 0.03 -0.04 1.79 1.75 1jfaA1 LYS 57 HG2 0.04 0.10 -0.02 -0.04 1.46 1.54 1jfaA1 LYS 57 HG3 0.01 -0.08 0.03 -0.04 1.46 1.39 1jfaA1 LYS 57 HD2 0.01 -0.08 -0.01 -0.04 1.69 1.57 1jfaA1 LYS 57 HD3 0.02 0.13 -0.11 -0.04 1.68 1.68 1jfaA1 LYS 57 HE2 0.01 -0.10 0.01 -0.04 2.99 2.86 1jfaA1 LYS 57 HE3 0.01 -0.04 0.00 -0.04 2.99 2.93 1jfaA1 VAL 58 H 0.02 0.44 0.27 -0.55 8.24 8.42 1jfaA1 VAL 58 HA 0.00 0.12 0.68 -0.75 4.13 4.18 1jfaA1 VAL 58 HB -0.02 -0.02 -0.16 -0.04 2.12 1.88 1jfaA1 VAL 58 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.87 1jfaA1 VAL 58 HG23 0.03 0.09 -0.50 -0.04 0.95 0.53 1jfaA1 ASP 59 H -0.01 0.15 0.12 -0.55 8.40 8.11 1jfaA1 ASP 59 HA -0.01 0.18 0.51 -0.75 4.63 4.56 1jfaA1 ASP 59 HB2 -0.01 0.12 0.15 -0.04 2.71 2.92 1jfaA1 ASP 59 HB3 -0.02 -0.07 0.18 -0.04 2.70 2.75 1jfaA1 PRO 60 HA -0.03 0.13 0.43 -0.51 4.44 4.46 1jfaA1 PRO 60 HB2 -0.02 -0.04 0.13 -0.04 2.28 2.31 1jfaA1 PRO 60 HB3 -0.02 0.01 0.10 -0.04 2.02 2.08 1jfaA1 PRO 60 HG2 -0.01 0.05 0.12 -0.04 2.03 2.15 1jfaA1 PRO 60 HG3 -0.01 0.18 0.14 -0.04 2.03 2.30 1jfaA1 PRO 60 HD2 -0.01 0.03 0.25 -0.04 3.68 3.91 1jfaA1 PRO 60 HD3 -0.01 0.28 0.33 -0.04 3.65 4.21 1jfaA1 LYS 61 H -0.02 0.17 -0.12 -0.55 8.42 7.89 1jfaA1 LYS 61 HA -0.02 0.06 0.41 -0.75 4.32 4.01 1jfaA1 LYS 61 HB2 -0.02 0.01 0.03 -0.04 1.87 1.85 1jfaA1 LYS 61 HB3 -0.02 0.05 0.01 -0.04 1.79 1.79 1jfaA1 LYS 61 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 1jfaA1 LYS 61 HG3 -0.02 0.01 0.05 -0.04 1.46 1.47 1jfaA1 LYS 61 HD2 -0.02 0.03 0.00 -0.04 1.69 1.66 1jfaA1 LYS 61 HD3 -0.02 0.01 0.02 -0.04 1.68 1.64 1jfaA1 LYS 61 HE2 -0.02 0.02 0.00 -0.04 2.99 2.96 1jfaA1 LYS 61 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1jfaA1 ARG 62 H -0.03 0.16 -0.32 -0.55 8.46 7.72 1jfaA1 ARG 62 HA -0.02 0.08 0.55 -0.75 4.34 4.19 1jfaA1 ARG 62 HB2 -0.03 0.06 0.13 -0.04 1.90 2.02 1jfaA1 ARG 62 HB3 -0.02 0.06 0.02 -0.04 1.80 1.82 1jfaA1 ARG 62 HG2 -0.02 0.03 0.00 -0.04 1.67 1.64 1jfaA1 ARG 62 HG3 -0.02 -0.10 0.01 -0.04 1.67 1.52 1jfaA1 ARG 62 HD2 -0.02 0.02 0.02 -0.04 3.22 3.20 1jfaA1 ARG 62 HD3 -0.02 -0.05 0.07 -0.04 3.22 3.18 1jfaA1 LEU 63 H -0.05 0.61 -0.10 -0.55 8.37 8.28 1jfaA1 LEU 63 HA -0.13 0.05 0.34 -0.75 4.35 3.86 1jfaA1 LEU 63 HB2 -0.09 0.06 -0.05 -0.04 1.64 1.52 1jfaA1 LEU 63 HB3 -0.08 0.06 0.11 -0.04 1.64 1.69 1jfaA1 LEU 63 HG -0.22 -0.07 -0.24 -0.04 1.64 1.06 1jfaA1 LEU 63 HD13 -0.55 -0.01 -0.03 -0.04 0.93 0.31 1jfaA1 LEU 63 HD23 -0.10 0.02 -0.08 -0.04 0.89 0.68 1jfaA1 GLN 64 H -0.04 0.64 -0.11 -0.55 8.47 8.41 1jfaA1 GLN 64 HA 0.00 -0.01 0.38 -0.75 4.36 3.98 1jfaA1 GLN 64 HB2 -0.01 -0.00 0.13 -0.04 2.15 2.23 1jfaA1 GLN 64 HB3 -0.02 0.14 0.15 -0.04 2.02 2.25 1jfaA1 GLN 64 HG2 -0.02 -0.01 0.00 -0.04 2.40 2.33 1jfaA1 GLN 64 HG3 -0.01 0.04 -0.15 -0.04 2.39 2.22 1jfaA1 GLN 64 HE21 0.11 -0.10 0.13 -0.04 6.97 7.07 1jfaA1 GLN 64 HE22 0.00 0.08 0.04 -0.04 7.69 7.77 1jfaA1 ALA 65 H -0.02 0.46 -0.23 -0.55 8.40 8.06 1jfaA1 ALA 65 HA 0.01 0.01 0.49 -0.75 4.34 4.09 1jfaA1 ALA 65 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1jfaA1 SER 66 H -0.02 0.69 -0.12 -0.55 8.46 8.46 1jfaA1 SER 66 HA 0.04 0.01 0.48 -0.75 4.49 4.27 1jfaA1 SER 66 HB2 -0.07 0.08 0.16 -0.04 3.95 4.08 1jfaA1 SER 66 HB3 -0.02 -0.03 -0.01 -0.04 3.93 3.83 1jfaA1 LEU 67 H -0.04 0.67 -0.08 -0.55 8.37 8.37 1jfaA1 LEU 67 HA -0.01 0.03 0.39 -0.75 4.35 4.01 1jfaA1 LEU 67 HB2 -0.15 0.05 0.07 -0.04 1.64 1.57 1jfaA1 LEU 67 HB3 0.05 0.08 0.13 -0.04 1.64 1.86 1jfaA1 LEU 67 HG 0.18 -0.03 -0.21 -0.04 1.64 1.54 1jfaA1 LEU 67 HD13 0.06 -0.02 -0.02 -0.04 0.93 0.91 1jfaA1 LEU 67 HD23 -0.13 -0.00 -0.11 -0.04 0.89 0.61 1jfaA1 GLN 68 H 0.12 0.46 -0.20 -0.55 8.47 8.31 1jfaA1 GLN 68 HA 0.50 0.01 0.41 -0.75 4.36 4.53 1jfaA1 GLN 68 HB2 0.09 0.10 0.17 -0.04 2.15 2.47 1jfaA1 GLN 68 HB3 0.18 -0.05 0.04 -0.04 2.02 2.15 1jfaA1 GLN 68 HG2 -0.29 -0.05 0.04 -0.04 2.40 2.06 1jfaA1 GLN 68 HG3 0.06 0.13 0.10 -0.04 2.39 2.64 1jfaA1 GLN 68 HE21 -0.16 -0.05 -0.03 -0.04 6.97 6.69 1jfaA1 GLN 68 HE22 -0.08 0.00 -0.03 -0.04 7.69 7.55 1jfaA1 THR 69 H 0.16 0.48 -0.20 -0.55 8.28 8.16 1jfaA1 THR 69 HA 0.35 0.01 0.47 -0.75 4.39 4.46 1jfaA1 THR 69 HB 0.18 0.13 0.17 -0.04 4.32 4.77 1jfaA1 THR 69 HG23 0.51 -0.02 -0.10 -0.04 1.22 1.57 1jfaA1 ILE 70 H 0.13 0.58 -0.12 -0.55 8.25 8.28 1jfaA1 ILE 70 HA -0.07 0.02 0.42 -0.75 4.18 3.80 1jfaA1 ILE 70 HB 0.04 0.10 0.13 -0.04 1.89 2.12 1jfaA1 ILE 70 HG12 0.08 0.14 0.06 -0.04 1.49 1.72 1jfaA1 ILE 70 HG13 0.04 0.01 -0.18 -0.04 1.21 1.04 1jfaA1 ILE 70 HG23 0.01 -0.02 -0.22 -0.04 0.93 0.66 1jfaA1 ILE 70 HD13 0.04 -0.03 -0.07 -0.04 0.88 0.77 1jfaA1 VAL 71 H 0.12 0.72 -0.01 -0.55 8.24 8.53 1jfaA1 VAL 71 HA -0.02 0.00 0.38 -0.75 4.13 3.74 1jfaA1 VAL 71 HB 0.33 0.08 0.11 -0.04 2.12 2.60 1jfaA1 VAL 71 HG13 -0.02 -0.00 -0.10 -0.04 0.97 0.80 1jfaA1 VAL 71 HG23 0.20 0.02 -0.05 -0.04 0.95 1.08 1jfaA1 GLY 72 H 0.03 0.41 -0.39 -0.55 8.43 7.93 1jfaA1 GLY 72 HA2 -0.49 -0.00 0.36 -0.51 4.01 3.36 1jfaA1 GLY 72 HA3 -0.16 0.10 0.27 -0.51 4.01 3.71 1jfaA1 MET 73 H -0.44 0.47 -0.16 -0.55 8.47 7.79 1jfaA1 MET 73 HA -1.49 0.00 0.33 -0.75 4.52 2.61 1jfaA1 MET 73 HB2 -2.27 0.04 0.10 -0.04 2.15 -0.02 1jfaA1 MET 73 HB3 -0.64 0.11 0.17 -0.04 2.03 1.64 1jfaA1 MET 73 HG2 -0.18 -0.03 -0.28 -0.04 2.63 2.10 1jfaA1 MET 73 HG3 -1.25 -0.02 -0.01 -0.04 2.56 1.23 1jfaA1 MET 73 HE3 -0.36 0.00 -0.07 -0.04 2.10 1.63 1jfaA1 VAL 74 H -0.23 0.62 -0.18 -0.55 8.24 7.90 1jfaA1 VAL 74 HA 0.17 -0.00 0.37 -0.75 4.13 3.91 1jfaA1 VAL 74 HB -0.13 0.07 0.11 -0.04 2.12 2.12 1jfaA1 VAL 74 HG13 -0.33 0.02 -0.13 -0.04 0.97 0.50 1jfaA1 VAL 74 HG23 -0.43 0.02 -0.13 -0.04 0.95 0.36 1jfaA1 VAL 75 H -0.03 0.67 -0.03 -0.55 8.24 8.29 1jfaA1 VAL 75 HA 0.17 0.01 0.28 -0.75 4.13 3.84 1jfaA1 VAL 75 HB -0.01 0.11 0.08 -0.04 2.12 2.26 1jfaA1 VAL 75 HG13 0.19 -0.01 -0.11 -0.04 0.97 1.00 1jfaA1 VAL 75 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.78 1jfaA1 TYR 76 H 0.22 0.54 -0.31 -0.55 8.29 8.19 1jfaA1 TYR 76 HA 0.26 0.05 0.51 -0.75 4.56 4.63 1jfaA1 TYR 76 HB2 0.09 0.18 0.04 -0.04 3.06 3.33 1jfaA1 TYR 76 HB3 0.15 -0.04 0.02 -0.04 2.98 3.08 1jfaA1 TYR 76 HD2 0.09 -0.11 -0.23 -0.04 7.15 6.87 1jfaA1 TYR 76 HE2 -0.08 -0.05 -0.04 -0.04 6.85 6.64 1jfaA1 SER 77 H 0.32 0.33 -0.28 -0.55 8.46 8.28 1jfaA1 SER 77 HA 0.02 0.18 1.03 -0.75 4.49 4.97 1jfaA1 SER 77 HB2 0.30 0.07 0.08 -0.04 3.95 4.36 1jfaA1 SER 77 HB3 -0.56 -0.06 0.09 -0.04 3.93 3.36 1jfaA1 TRP 78 H 0.61 0.78 0.05 -0.55 7.97 8.87 1jfaA1 TRP 78 HA -0.01 0.11 0.69 -0.75 4.62 4.66 1jfaA1 TRP 78 HB2 0.02 0.22 0.12 -0.04 3.23 3.54 1jfaA1 TRP 78 HB3 -0.02 -0.12 0.16 -0.04 3.23 3.20 1jfaA1 TRP 78 HD1 -0.07 0.03 -0.06 -0.04 7.22 7.08 1jfaA1 TRP 78 HE1 -0.08 -0.05 -0.40 -0.04 10.20 9.62 1jfaA1 TRP 78 HE3 0.03 0.12 0.10 -0.04 7.59 7.79 1jfaA1 TRP 78 HZ2 -0.13 -0.06 -0.07 -0.04 7.44 7.14 1jfaA1 TRP 78 HZ3 -0.09 0.04 -0.22 -0.04 7.13 6.81 1jfaA1 TRP 78 HH2 -0.36 -0.02 -0.10 -0.04 7.19 6.67 1jfaA1 ALA 79 H 0.03 0.28 -0.91 -0.55 8.40 7.26 1jfaA1 ALA 79 HA -0.14 0.17 0.23 -0.75 4.34 3.85 1jfaA1 ALA 79 HB3 -0.37 0.01 -0.03 -0.04 1.41 0.97 1jfaA1 LYS 80 H -0.06 0.07 -0.37 -0.55 8.42 7.52 1jfaA1 LYS 80 HA -0.08 0.15 0.61 -0.75 4.32 4.24 1jfaA1 LYS 80 HB2 0.01 0.04 -0.01 -0.04 1.87 1.87 1jfaA1 LYS 80 HB3 0.01 -0.04 0.10 -0.04 1.79 1.82 1jfaA1 LYS 80 HG2 -0.09 -0.02 -0.08 -0.04 1.46 1.23 1jfaA1 LYS 80 HG3 -0.01 -0.02 -0.07 -0.04 1.46 1.32 1jfaA1 LYS 80 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.56 1jfaA1 LYS 80 HD3 -0.10 0.07 -0.13 -0.04 1.68 1.48 1jfaA1 LYS 80 HE2 -0.12 0.01 -0.11 -0.04 2.99 2.74 1jfaA1 LYS 80 HE3 -0.05 0.01 -0.11 -0.04 2.99 2.80 1jfaA1 VAL 81 H 0.06 0.53 -0.17 -0.55 8.24 8.11 1jfaA1 VAL 81 HA 0.03 0.09 0.78 -0.75 4.13 4.27 1jfaA1 VAL 81 HB -0.01 -0.17 0.11 -0.04 2.12 2.01 1jfaA1 VAL 81 HG13 0.17 0.02 -0.04 -0.04 0.97 1.08 1jfaA1 VAL 81 HG23 0.06 0.14 -0.14 -0.04 0.95 0.96 1jfaA1 SER 82 H -0.04 0.04 0.15 -0.55 8.46 8.06 1jfaA1 SER 82 HA -0.04 0.17 0.37 -0.75 4.49 4.23 1jfaA1 SER 82 HB2 -0.04 -0.03 0.17 -0.04 3.95 4.01 1jfaA1 SER 82 HB3 -0.03 0.10 0.17 -0.04 3.93 4.13 1jfaA1 LYS 83 H -0.11 0.16 0.18 -0.55 8.42 8.10 1jfaA1 LYS 83 HA -0.03 0.19 0.44 -0.75 4.32 4.16 1jfaA1 LYS 83 HB2 -0.47 -0.07 0.16 -0.04 1.87 1.45 1jfaA1 LYS 83 HB3 -0.89 0.05 -0.01 -0.04 1.79 0.90 1jfaA1 LYS 83 HG2 -0.12 0.06 0.06 -0.04 1.46 1.42 1jfaA1 LYS 83 HG3 -0.18 -0.00 0.09 -0.04 1.46 1.32 1jfaA1 LYS 83 HD2 -0.52 -0.03 0.02 -0.04 1.69 1.12 1jfaA1 LYS 83 HD3 -0.67 0.03 -0.00 -0.04 1.68 0.99 1jfaA1 LYS 83 HE2 -0.05 0.03 -0.06 -0.04 2.99 2.87 1jfaA1 LYS 83 HE3 -0.04 0.01 -0.12 -0.04 2.99 2.81 1jfaA1 GLU 84 H -0.03 0.08 -0.08 -0.55 8.60 8.03 1jfaA1 GLU 84 HA 0.27 0.11 0.38 -0.75 4.29 4.29 1jfaA1 GLU 84 HB2 0.10 -0.07 0.09 -0.04 2.09 2.17 1jfaA1 GLU 84 HB3 0.21 0.09 -0.05 -0.04 1.99 2.19 1jfaA1 GLU 84 HG2 0.15 -0.03 0.05 -0.04 2.34 2.47 1jfaA1 GLU 84 HG3 0.10 0.04 0.03 -0.04 2.34 2.47 1jfaA1 CYS 85 H -0.14 0.02 -0.33 -0.55 8.50 7.51 1jfaA1 CYS 85 HA -0.85 0.07 0.41 -0.75 4.58 3.46 1jfaA1 CYS 85 HB2 -0.56 -0.09 0.11 -0.04 2.97 2.38 1jfaA1 CYS 85 HB3 -0.21 0.15 0.01 -0.04 2.97 2.88 1jfaA1 MET 86 H -0.06 0.51 -0.29 -0.55 8.47 8.09 1jfaA1 MET 86 HA -0.13 0.03 0.33 -0.75 4.52 3.99 1jfaA1 MET 86 HB2 0.05 0.11 0.12 -0.04 2.15 2.39 1jfaA1 MET 86 HB3 0.02 -0.07 -0.07 -0.04 2.03 1.86 1jfaA1 MET 86 HG2 0.05 0.02 -0.11 -0.04 2.63 2.54 1jfaA1 MET 86 HG3 0.01 0.34 -0.10 -0.04 2.56 2.77 1jfaA1 MET 86 HE3 0.12 0.06 -0.11 -0.04 2.10 2.13 1jfaA1 ALA 87 H 0.05 0.48 -0.20 -0.55 8.40 8.19 1jfaA1 ALA 87 HA -0.00 0.02 0.46 -0.75 4.34 4.06 1jfaA1 ALA 87 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 1jfaA1 ASP 88 H 0.00 0.68 0.05 -0.55 8.40 8.59 1jfaA1 ASP 88 HA 0.04 -0.00 0.35 -0.75 4.63 4.26 1jfaA1 ASP 88 HB2 0.07 0.05 0.10 -0.04 2.71 2.89 1jfaA1 ASP 88 HB3 0.08 -0.07 -0.19 -0.04 2.70 2.48 1jfaA1 LEU 89 H -0.11 0.65 -0.23 -0.55 8.37 8.13 1jfaA1 LEU 89 HA -0.17 -0.03 0.44 -0.75 4.35 3.83 1jfaA1 LEU 89 HB2 -0.30 0.16 0.10 -0.04 1.64 1.56 1jfaA1 LEU 89 HB3 -0.33 -0.07 -0.02 -0.04 1.64 1.18 1jfaA1 LEU 89 HG -0.11 0.08 0.07 -0.04 1.64 1.64 1jfaA1 LEU 89 HD13 -0.50 0.01 -0.07 -0.04 0.93 0.33 1jfaA1 LEU 89 HD23 -0.06 -0.03 -0.02 -0.04 0.89 0.74 1jfaA1 SER 90 H -0.08 0.48 -0.38 -0.55 8.46 7.93 1jfaA1 SER 90 HA -0.02 -0.01 0.33 -0.75 4.49 4.04 1jfaA1 SER 90 HB2 -0.03 0.24 0.21 -0.04 3.95 4.33 1jfaA1 SER 90 HB3 0.01 -0.10 -0.07 -0.04 3.93 3.73 1jfaA1 ILE 91 H -0.07 0.44 -0.19 -0.55 8.25 7.88 1jfaA1 ILE 91 HA -0.05 0.03 0.43 -0.75 4.18 3.84 1jfaA1 ILE 91 HB -0.23 0.13 0.14 -0.04 1.89 1.90 1jfaA1 ILE 91 HG12 -0.43 -0.05 0.03 -0.04 1.49 1.00 1jfaA1 ILE 91 HG13 -0.18 0.22 0.02 -0.04 1.21 1.22 1jfaA1 ILE 91 HG23 -1.36 -0.02 -0.12 -0.04 0.93 -0.61 1jfaA1 ILE 91 HD13 -0.44 -0.01 -0.10 -0.04 0.88 0.28 1jfaA1 HIS 92 H 0.02 0.53 -0.12 -0.55 8.41 8.29 1jfaA1 HIS 92 HA -0.00 0.00 0.33 -0.75 4.63 4.20 1jfaA1 HIS 92 HB2 -0.16 0.06 0.10 -0.04 3.26 3.22 1jfaA1 HIS 92 HB3 -0.51 0.09 0.11 -0.04 3.20 2.85 1jfaA1 HIS 92 HD2 -0.70 0.02 -0.15 -0.04 6.97 6.09 1jfaA1 HIS 92 HE1 -1.32 -0.01 -0.05 -0.04 7.75 6.33 1jfaA1 TYR 93 H -0.11 0.74 -0.09 -0.55 8.29 8.29 1jfaA1 TYR 93 HA -0.11 -0.00 0.44 -0.75 4.56 4.13 1jfaA1 TYR 93 HB2 -0.13 0.12 0.03 -0.04 3.06 3.04 1jfaA1 TYR 93 HB3 -0.08 -0.04 0.05 -0.04 2.98 2.86 1jfaA1 TYR 93 HD2 -0.23 0.04 -0.07 -0.04 7.15 6.85 1jfaA1 TYR 93 HE2 -0.29 -0.03 -0.08 -0.04 6.85 6.41 1jfaA1 THR 94 H 0.02 0.39 -0.61 -0.55 8.28 7.53 1jfaA1 THR 94 HA -0.00 0.05 0.55 -0.75 4.39 4.23 1jfaA1 THR 94 HB 0.03 0.17 0.17 -0.04 4.32 4.64 1jfaA1 THR 94 HG23 -0.49 -0.04 -0.14 -0.04 1.22 0.51 1jfaA1 TYR 95 H 0.03 0.51 -0.06 -0.55 8.29 8.22 1jfaA1 TYR 95 HA 0.12 0.01 0.36 -0.75 4.56 4.29 1jfaA1 TYR 95 HB2 -0.30 0.22 0.23 -0.04 3.06 3.17 1jfaA1 TYR 95 HB3 -0.36 -0.07 -0.05 -0.04 2.98 2.46 1jfaA1 TYR 95 HD2 -0.16 -0.02 -0.07 -0.04 7.15 6.86 1jfaA1 TYR 95 HE2 -0.23 -0.00 -0.11 -0.04 6.85 6.47 1jfaA1 THR 96 H 0.06 0.45 -0.15 -0.55 8.28 8.09 1jfaA1 THR 96 HA 0.50 0.01 0.34 -0.75 4.39 4.48 1jfaA1 THR 96 HB -0.94 0.01 -0.05 -0.04 4.32 3.31 1jfaA1 THR 96 HG23 -0.17 0.01 -0.01 -0.04 1.22 1.00 1jfaA1 LEU 97 H 0.08 0.38 -0.37 -0.55 8.37 7.91 1jfaA1 LEU 97 HA 0.13 0.03 0.38 -0.75 4.35 4.13 1jfaA1 LEU 97 HB2 0.08 0.07 0.14 -0.04 1.64 1.89 1jfaA1 LEU 97 HB3 0.05 0.08 0.14 -0.04 1.64 1.86 1jfaA1 LEU 97 HG 0.05 -0.03 -0.16 -0.04 1.64 1.46 1jfaA1 LEU 97 HD13 0.11 -0.01 0.04 -0.04 0.93 1.03 1jfaA1 LEU 97 HD23 0.08 -0.02 0.02 -0.04 0.89 0.94 1jfaA1 VAL 98 H 0.13 0.57 -0.26 -0.55 8.24 8.13 1jfaA1 VAL 98 HA 0.04 -0.01 0.37 -0.75 4.13 3.78 1jfaA1 VAL 98 HB 0.22 0.16 0.13 -0.04 2.12 2.58 1jfaA1 VAL 98 HG13 0.12 -0.03 -0.20 -0.04 0.97 0.82 1jfaA1 VAL 98 HG23 -0.09 0.00 -0.03 -0.04 0.95 0.79 1jfaA1 LEU 99 H 0.18 0.46 -0.24 -0.55 8.37 8.23 1jfaA1 LEU 99 HA -0.20 -0.02 0.36 -0.75 4.35 3.74 1jfaA1 LEU 99 HB2 -1.05 -0.00 0.09 -0.04 1.64 0.64 1jfaA1 LEU 99 HB3 -0.27 0.16 0.05 -0.04 1.64 1.54 1jfaA1 LEU 99 HG -0.68 0.04 -0.00 -0.04 1.64 0.96 1jfaA1 LEU 99 HD13 -0.93 -0.03 0.06 -0.04 0.93 -0.01 1jfaA1 LEU 99 HD23 -1.76 -0.01 -0.02 -0.04 0.89 -0.95 1jfaA1 ASP 100 H 0.02 0.39 -0.57 -0.55 8.40 7.69 1jfaA1 ASP 100 HA -0.11 0.10 0.51 -0.75 4.63 4.38 1jfaA1 ASP 100 HB2 0.07 -0.00 0.08 -0.04 2.71 2.81 1jfaA1 ASP 100 HB3 0.04 0.13 0.06 -0.04 2.70 2.89 1jfaA1 ASP 101 H -0.03 0.58 -0.32 -0.55 8.40 8.08 1jfaA1 ASP 101 HA -0.03 0.07 0.60 -0.75 4.63 4.51 1jfaA1 ASP 101 HB2 -0.00 0.33 0.18 -0.04 2.71 3.18 1jfaA1 ASP 101 HB3 -0.01 -0.10 0.10 -0.04 2.70 2.65 1jfaA1 SER 102 H -0.09 0.35 -0.33 -0.55 8.46 7.85 1jfaA1 SER 102 HA -0.05 0.04 0.83 -0.75 4.49 4.57 1jfaA1 SER 102 HB2 -0.05 -0.01 0.09 -0.04 3.95 3.94 1jfaA1 SER 102 HB3 -0.14 0.18 0.14 -0.04 3.93 4.07 1jfaA1 LYS 103 H -0.06 0.05 0.23 -0.55 8.42 8.08 1jfaA1 LYS 103 HA -0.08 0.24 0.70 -0.75 4.32 4.43 1jfaA1 LYS 103 HB2 -0.05 0.07 0.01 -0.04 1.87 1.86 1jfaA1 LYS 103 HB3 -0.05 -0.06 0.10 -0.04 1.79 1.74 1jfaA1 LYS 103 HG2 -0.06 -0.07 -0.06 -0.04 1.46 1.23 1jfaA1 LYS 103 HG3 -0.06 0.08 0.11 -0.04 1.46 1.54 1jfaA1 LYS 103 HD2 -0.04 0.03 0.02 -0.04 1.69 1.66 1jfaA1 LYS 103 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.56 1jfaA1 LYS 103 HE2 -0.05 -0.05 0.01 -0.04 2.99 2.86 1jfaA1 LYS 103 HE3 -0.05 0.06 0.03 -0.04 2.99 2.98 1jfaA1 ASP 104 H -0.07 -0.05 0.05 -0.55 8.40 7.78 1jfaA1 ASP 104 HA -0.07 -0.02 0.39 -0.75 4.63 4.18 1jfaA1 ASP 104 HB2 -0.08 -0.00 0.07 -0.04 2.71 2.66 1jfaA1 ASP 104 HB3 -0.09 0.06 -0.06 -0.04 2.70 2.57 1jfaA1 ASP 105 H -0.08 0.07 0.20 -0.55 8.40 8.05 1jfaA1 ASP 105 HA -0.16 0.17 0.46 -0.75 4.63 4.35 1jfaA1 ASP 105 HB2 -0.05 0.10 0.18 -0.04 2.71 2.90 1jfaA1 ASP 105 HB3 -0.04 -0.05 0.20 -0.04 2.70 2.77 1jfaA1 PRO 106 HA -0.13 0.06 0.44 -0.51 4.44 4.30 1jfaA1 PRO 106 HB2 -1.98 -0.02 -0.01 -0.04 2.28 0.24 1jfaA1 PRO 106 HB3 -0.44 -0.01 0.07 -0.04 2.02 1.61 1jfaA1 PRO 106 HG2 -0.96 0.02 0.09 -0.04 2.03 1.13 1jfaA1 PRO 106 HG3 -0.51 0.17 0.07 -0.04 2.03 1.72 1jfaA1 PRO 106 HD2 -1.08 0.01 0.23 -0.04 3.68 2.80 1jfaA1 PRO 106 HD3 -0.37 0.30 0.26 -0.04 3.65 3.79 1jfaA1 TYR 107 H -0.34 0.14 -0.22 -0.55 8.29 7.32 1jfaA1 TYR 107 HA -0.02 0.01 0.27 -0.75 4.56 4.07 1jfaA1 TYR 107 HB2 0.29 0.03 0.08 -0.04 3.06 3.42 1jfaA1 TYR 107 HB3 0.06 0.06 0.05 -0.04 2.98 3.10 1jfaA1 TYR 107 HD2 0.26 0.04 -0.22 -0.04 7.15 7.18 1jfaA1 TYR 107 HE2 0.13 0.00 -0.05 -0.04 6.85 6.89 1jfaA1 PRO 108 HA 0.20 0.04 0.51 -0.51 4.44 4.69 1jfaA1 PRO 108 HB2 0.08 0.04 -0.00 -0.04 2.28 2.35 1jfaA1 PRO 108 HB3 0.15 0.01 0.10 -0.04 2.02 2.24 1jfaA1 PRO 108 HG2 0.02 0.10 -0.01 -0.04 2.03 2.10 1jfaA1 PRO 108 HG3 0.05 0.03 0.04 -0.04 2.03 2.10 1jfaA1 PRO 108 HD2 0.06 0.21 -0.30 -0.04 3.68 3.61 1jfaA1 PRO 108 HD3 0.22 0.07 0.05 -0.04 3.65 3.95 1jfaA1 THR 109 H 0.02 0.42 -0.29 -0.55 8.28 7.88 1jfaA1 THR 109 HA 0.08 0.13 0.67 -0.75 4.39 4.52 1jfaA1 THR 109 HB 0.17 -0.18 -0.00 -0.04 4.32 4.27 1jfaA1 THR 109 HG23 -0.05 0.02 -0.10 -0.04 1.22 1.05 1jfaA1 MET 110 H 0.02 0.52 -0.25 -0.55 8.47 8.21 1jfaA1 MET 110 HA 0.20 0.09 0.90 -0.75 4.52 4.95 1jfaA1 MET 110 HB2 0.04 0.12 -0.02 -0.04 2.15 2.25 1jfaA1 MET 110 HB3 0.26 -0.06 0.08 -0.04 2.03 2.27 1jfaA1 MET 110 HG2 0.13 0.09 -0.18 -0.04 2.63 2.63 1jfaA1 MET 110 HG3 0.22 -0.01 -0.10 -0.04 2.56 2.64 1jfaA1 MET 110 HE3 -0.23 0.00 -0.00 -0.04 2.10 1.83 1jfaA1 VAL 111 H 0.03 0.30 -0.13 -0.55 8.24 7.89 1jfaA1 VAL 111 HA -0.02 0.07 0.39 -0.75 4.13 3.81 1jfaA1 VAL 111 HB 0.05 0.05 0.10 -0.04 2.12 2.27 1jfaA1 VAL 111 HG13 0.05 -0.01 -0.09 -0.04 0.97 0.88 1jfaA1 VAL 111 HG23 -0.03 0.04 0.08 -0.04 0.95 1.00 1jfaA1 ASN 112 H 0.09 0.16 -0.33 -0.55 8.53 7.90 1jfaA1 ASN 112 HA 0.08 0.20 0.86 -0.75 4.76 5.15 1jfaA1 ASN 112 HB2 0.05 0.05 0.01 -0.04 2.88 2.95 1jfaA1 ASN 112 HB3 0.03 -0.05 0.13 -0.04 2.79 2.86 1jfaA1 ASN 112 HD21 0.05 0.03 -0.06 -0.04 7.03 7.01 1jfaA1 ASN 112 HD22 0.05 0.03 -0.04 -0.04 7.74 7.74 1jfaA1 TYR 113 H 0.22 0.51 -0.40 -0.55 8.29 8.06 1jfaA1 TYR 113 HA -0.03 0.04 0.36 -0.75 4.56 4.18 1jfaA1 TYR 113 HB2 0.05 0.03 0.19 -0.04 3.06 3.29 1jfaA1 TYR 113 HB3 0.07 0.04 0.16 -0.04 2.98 3.21 1jfaA1 TYR 113 HD2 -0.10 -0.03 -0.01 -0.04 7.15 6.97 1jfaA1 TYR 113 HE2 -0.71 0.00 -0.03 -0.04 6.85 6.07 1jfaA1 PHE 114 H 0.28 0.18 -0.08 -0.55 8.34 8.16 1jfaA1 PHE 114 HA -0.34 0.10 0.44 -0.75 4.62 4.06 1jfaA1 PHE 114 HB2 0.06 0.04 0.09 -0.04 3.15 3.30 1jfaA1 PHE 114 HB3 0.00 0.01 0.06 -0.04 3.06 3.09 1jfaA1 PHE 114 HD2 -0.02 0.01 -0.14 -0.04 7.28 7.09 1jfaA1 PHE 114 HE2 -0.02 0.02 -0.04 -0.04 7.38 7.30 1jfaA1 PHE 114 HZ -0.03 0.03 -0.02 -0.04 7.32 7.26 1jfaA1 ASP 115 H 0.11 0.12 -0.20 -0.55 8.40 7.88 1jfaA1 ASP 115 HA -0.03 0.06 0.40 -0.75 4.63 4.31 1jfaA1 ASP 115 HB2 0.03 0.05 0.06 -0.04 2.71 2.81 1jfaA1 ASP 115 HB3 0.01 0.03 0.01 -0.04 2.70 2.71 1jfaA1 ASP 116 H -0.12 0.51 -0.22 -0.55 8.40 8.01 1jfaA1 ASP 116 HA -0.10 0.02 0.46 -0.75 4.63 4.26 1jfaA1 ASP 116 HB2 -0.14 0.05 0.06 -0.04 2.71 2.65 1jfaA1 ASP 116 HB3 -0.10 0.17 -0.19 -0.04 2.70 2.54 1jfaA1 LEU 117 H -0.44 0.42 -0.13 -0.55 8.37 7.67 1jfaA1 LEU 117 HA -0.34 0.06 0.39 -0.75 4.35 3.70 1jfaA1 LEU 117 HB2 -0.86 0.06 0.14 -0.04 1.64 0.95 1jfaA1 LEU 117 HB3 -0.74 0.04 0.21 -0.04 1.64 1.11 1jfaA1 LEU 117 HG -0.38 0.02 -0.14 -0.04 1.64 1.10 1jfaA1 LEU 117 HD13 -0.38 -0.01 0.00 -0.04 0.93 0.50 1jfaA1 LEU 117 HD23 -0.40 -0.02 -0.03 -0.04 0.89 0.40 1jfaA1 GLN 118 H -0.61 0.69 0.03 -0.55 8.47 8.03 1jfaA1 GLN 118 HA -0.32 0.02 0.38 -0.75 4.36 3.68 1jfaA1 GLN 118 HB2 -0.80 -0.05 0.09 -0.04 2.15 1.36 1jfaA1 GLN 118 HB3 -0.31 0.03 0.11 -0.04 2.02 1.80 1jfaA1 GLN 118 HG2 -0.01 -0.06 -0.04 -0.04 2.40 2.25 1jfaA1 GLN 118 HG3 -0.10 0.05 -0.21 -0.04 2.39 2.09 1jfaA1 GLN 118 HE21 0.00 -0.03 0.00 -0.04 6.97 6.91 1jfaA1 GLN 118 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.63 1jfaA1 ALA 119 H -0.19 0.38 -0.38 -0.55 8.40 7.67 1jfaA1 ALA 119 HA -0.08 0.06 0.57 -0.75 4.34 4.14 1jfaA1 ALA 119 HB3 -0.07 -0.03 0.09 -0.04 1.41 1.36 1jfaA1 GLY 120 H -0.15 0.37 -0.29 -0.55 8.43 7.81 1jfaA1 GLY 120 HA2 -0.11 0.02 0.28 -0.51 4.01 3.70 1jfaA1 GLY 120 HA3 -0.08 0.03 0.53 -0.51 4.01 3.98 1jfaA1 ARG 121 H -0.10 0.40 0.03 -0.55 8.46 8.24 1jfaA1 ARG 121 HA -0.04 0.09 0.66 -0.75 4.34 4.30 1jfaA1 ARG 121 HB2 -0.06 -0.07 0.03 -0.04 1.90 1.76 1jfaA1 ARG 121 HB3 -0.03 0.01 -0.01 -0.04 1.80 1.74 1jfaA1 ARG 121 HG2 -0.03 0.04 -0.09 -0.04 1.67 1.54 1jfaA1 ARG 121 HG3 -0.05 0.01 -0.15 -0.04 1.67 1.45 1jfaA1 ARG 121 HD2 -0.02 -0.00 -0.04 -0.04 3.22 3.12 1jfaA1 ARG 121 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.10 1jfaA1 GLU 122 H -0.02 0.09 0.08 -0.55 8.60 8.21 1jfaA1 GLU 122 HA -0.01 0.04 0.34 -0.75 4.29 3.90 1jfaA1 GLU 122 HB2 0.00 0.01 0.09 -0.04 2.09 2.15 1jfaA1 GLU 122 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 1jfaA1 GLU 122 HG2 0.05 0.26 -0.22 -0.04 2.34 2.39 1jfaA1 GLU 122 HG3 0.03 -0.05 0.04 -0.04 2.34 2.32 1jfaA1 GLN 123 H 0.03 0.08 0.07 -0.55 8.47 8.10 1jfaA1 GLN 123 HA 0.02 0.04 0.37 -0.75 4.36 4.03 1jfaA1 GLN 123 HB2 0.18 -0.02 -0.07 -0.04 2.15 2.20 1jfaA1 GLN 123 HB3 0.24 -0.09 -0.01 -0.04 2.02 2.12 1jfaA1 GLN 123 HG2 -0.10 0.09 -0.02 -0.04 2.40 2.33 1jfaA1 GLN 123 HG3 -0.11 -0.02 -0.03 -0.04 2.39 2.19 1jfaA1 GLN 123 HE21 -0.48 0.25 0.14 -0.04 6.97 6.83 1jfaA1 GLN 123 HE22 -0.35 0.07 -0.12 -0.04 7.69 7.25 1jfaA1 ALA 124 H 0.12 0.10 0.15 -0.55 8.40 8.22 1jfaA1 ALA 124 HA 0.08 0.12 0.40 -0.75 4.34 4.18 1jfaA1 ALA 124 HB3 0.09 0.03 0.11 -0.04 1.41 1.60 1jfaA1 HIS 125 H 0.33 0.07 -0.04 -0.55 8.41 8.22 1jfaA1 HIS 125 HA 0.15 0.17 0.58 -0.75 4.63 4.78 1jfaA1 HIS 125 HB2 0.29 0.09 0.09 -0.04 3.26 3.69 1jfaA1 HIS 125 HB3 0.44 -0.14 0.11 -0.04 3.20 3.57 1jfaA1 HIS 125 HD2 0.20 0.01 0.02 -0.04 6.97 7.15 1jfaA1 HIS 125 HE1 0.10 0.07 0.03 -0.04 7.75 7.91 1jfaA1 PRO 126 HA 0.16 0.08 0.38 -0.51 4.44 4.56 1jfaA1 PRO 126 HB2 0.13 0.18 0.07 -0.04 2.28 2.62 1jfaA1 PRO 126 HB3 0.08 0.06 0.15 -0.04 2.02 2.27 1jfaA1 PRO 126 HG2 0.13 -0.04 0.15 -0.04 2.03 2.22 1jfaA1 PRO 126 HG3 0.01 0.09 0.15 -0.04 2.03 2.24 1jfaA1 PRO 126 HD2 -0.40 0.01 0.29 -0.04 3.68 3.54 1jfaA1 PRO 126 HD3 -0.03 0.31 0.32 -0.04 3.65 4.22 1jfaA1 TRP 127 H 0.83 0.14 -0.20 -0.55 7.97 8.20 1jfaA1 TRP 127 HA 0.02 0.12 0.38 -0.75 4.62 4.38 1jfaA1 TRP 127 HB2 0.13 0.07 0.08 -0.04 3.23 3.47 1jfaA1 TRP 127 HB3 -0.32 -0.05 0.02 -0.04 3.23 2.83 1jfaA1 TRP 127 HD1 0.05 0.03 -0.03 -0.04 7.22 7.23 1jfaA1 TRP 127 HE1 0.06 0.41 -0.04 -0.04 10.20 10.58 1jfaA1 TRP 127 HE3 -1.33 -0.05 -0.24 -0.04 7.59 5.92 1jfaA1 TRP 127 HZ2 -0.09 -0.02 -0.33 -0.04 7.44 6.96 1jfaA1 TRP 127 HZ3 -1.78 0.00 -0.09 -0.04 7.13 5.23 1jfaA1 TRP 127 HH2 -0.18 0.02 -0.07 -0.04 7.19 6.92 1jfaA1 TRP 128 H 0.41 0.15 -0.25 -0.55 7.97 7.73 1jfaA1 TRP 128 HA -0.08 0.03 0.38 -0.75 4.62 4.20 1jfaA1 TRP 128 HB2 0.12 0.11 0.08 -0.04 3.23 3.49 1jfaA1 TRP 128 HB3 0.06 -0.01 -0.07 -0.04 3.23 3.17 1jfaA1 TRP 128 HD1 -0.30 -0.02 0.01 -0.04 7.22 6.88 1jfaA1 TRP 128 HE1 -2.08 0.02 -0.01 -0.04 10.20 8.08 1jfaA1 TRP 128 HE3 -0.02 -0.07 0.04 -0.04 7.59 7.49 1jfaA1 TRP 128 HZ2 -0.17 0.02 0.03 -0.04 7.44 7.29 1jfaA1 TRP 128 HZ3 0.20 0.00 -0.09 -0.04 7.13 7.19 1jfaA1 TRP 128 HH2 0.27 -0.01 -0.24 -0.04 7.19 7.17 1jfaA1 ALA 129 H 0.24 0.37 -0.33 -0.55 8.40 8.14 1jfaA1 ALA 129 HA 0.10 -0.04 0.36 -0.75 4.34 4.00 1jfaA1 ALA 129 HB3 0.09 0.09 0.03 -0.04 1.41 1.58 1jfaA1 LEU 130 H -0.07 0.50 -0.20 -0.55 8.37 8.06 1jfaA1 LEU 130 HA -0.05 0.05 0.45 -0.75 4.35 4.05 1jfaA1 LEU 130 HB2 -0.39 0.07 0.14 -0.04 1.64 1.42 1jfaA1 LEU 130 HB3 -0.17 -0.03 -0.05 -0.04 1.64 1.35 1jfaA1 LEU 130 HG 0.02 0.13 -0.01 -0.04 1.64 1.74 1jfaA1 LEU 130 HD13 0.17 -0.01 -0.10 -0.04 0.93 0.95 1jfaA1 LEU 130 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.75 1jfaA1 VAL 131 H -0.71 0.70 0.04 -0.55 8.24 7.72 1jfaA1 VAL 131 HA -0.79 0.01 0.35 -0.75 4.13 2.95 1jfaA1 VAL 131 HB -0.85 0.03 0.09 -0.04 2.12 1.35 1jfaA1 VAL 131 HG13 -0.56 -0.01 -0.14 -0.04 0.97 0.22 1jfaA1 VAL 131 HG23 -2.30 0.02 0.01 -0.04 0.95 -1.36 1jfaA1 ASN 132 H 0.04 0.67 -0.16 -0.55 8.53 8.54 1jfaA1 ASN 132 HA 0.31 -0.00 0.47 -0.75 4.76 4.78 1jfaA1 ASN 132 HB2 0.12 0.21 0.10 -0.04 2.88 3.26 1jfaA1 ASN 132 HB3 0.07 -0.02 -0.02 -0.04 2.79 2.79 1jfaA1 ASN 132 HD21 -0.34 -0.06 -0.02 -0.04 7.03 6.58 1jfaA1 ASN 132 HD22 -0.07 0.01 -0.03 -0.04 7.74 7.61 1jfaA1 GLU 133 H 0.01 0.36 -0.34 -0.55 8.60 8.08 1jfaA1 GLU 133 HA 0.03 0.02 0.47 -0.75 4.29 4.06 1jfaA1 GLU 133 HB2 0.02 0.00 0.15 -0.04 2.09 2.22 1jfaA1 GLU 133 HB3 0.02 0.14 0.24 -0.04 1.99 2.36 1jfaA1 GLU 133 HG2 0.06 -0.01 -0.26 -0.04 2.34 2.10 1jfaA1 GLU 133 HG3 0.03 -0.05 0.04 -0.04 2.34 2.32 1jfaA1 HIS 134 H 0.07 0.46 -0.19 -0.55 8.41 8.21 1jfaA1 HIS 134 HA 0.02 0.09 0.63 -0.75 4.63 4.62 1jfaA1 HIS 134 HB2 0.10 -0.00 0.02 -0.04 3.26 3.34 1jfaA1 HIS 134 HB3 -0.06 0.09 0.06 -0.04 3.20 3.24 1jfaA1 HIS 134 HD2 -0.19 0.02 0.00 -0.04 6.97 6.76 1jfaA1 HIS 134 HE1 -0.11 0.09 -0.03 -0.04 7.75 7.66 1jfaA1 PHE 135 H 0.12 0.50 -0.10 -0.55 8.34 8.31 1jfaA1 PHE 135 HA -0.09 -0.06 0.33 -0.75 4.62 4.05 1jfaA1 PHE 135 HB2 -0.00 0.17 0.19 -0.04 3.15 3.47 1jfaA1 PHE 135 HB3 -0.04 -0.01 -0.04 -0.04 3.06 2.92 1jfaA1 PHE 135 HD2 -0.03 -0.07 0.01 -0.04 7.28 7.15 1jfaA1 PHE 135 HE2 -0.06 -0.02 -0.08 -0.04 7.38 7.18 1jfaA1 PHE 135 HZ 0.06 0.08 -0.26 -0.04 7.32 7.17 1jfaA1 PRO 136 HA -0.03 -0.04 0.42 -0.51 4.44 4.29 1jfaA1 PRO 136 HB2 -0.05 0.07 -0.01 -0.04 2.28 2.26 1jfaA1 PRO 136 HB3 -0.04 -0.02 0.06 -0.04 2.02 1.98 1jfaA1 PRO 136 HG2 -0.01 0.10 0.02 -0.04 2.03 2.10 1jfaA1 PRO 136 HG3 -0.02 -0.03 0.02 -0.04 2.03 1.96 1jfaA1 PRO 136 HD2 0.00 0.31 -0.43 -0.04 3.68 3.52 1jfaA1 PRO 136 HD3 0.10 0.22 -0.07 -0.04 3.65 3.86 1jfaA1 ASN 137 H -0.24 0.67 -0.22 -0.55 8.53 8.19 1jfaA1 ASN 137 HA -0.13 0.03 0.45 -0.75 4.76 4.35 1jfaA1 ASN 137 HB2 -0.66 0.21 0.10 -0.04 2.88 2.48 1jfaA1 ASN 137 HB3 -0.14 -0.07 0.02 -0.04 2.79 2.55 1jfaA1 ASN 137 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.97 1jfaA1 ASN 137 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.67 1jfaA1 VAL 138 H -0.06 0.52 -0.20 -0.55 8.24 7.95 1jfaA1 VAL 138 HA 0.21 0.09 0.64 -0.75 4.13 4.31 1jfaA1 VAL 138 HB 0.14 0.08 0.11 -0.04 2.12 2.41 1jfaA1 VAL 138 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.79 1jfaA1 VAL 138 HG23 -0.09 0.01 -0.10 -0.04 0.95 0.73 1jfaA1 LEU 139 H 0.09 0.54 0.08 -0.55 8.37 8.54 1jfaA1 LEU 139 HA 0.25 0.02 0.34 -0.75 4.35 4.21 1jfaA1 LEU 139 HB2 -0.03 0.05 0.02 -0.04 1.64 1.65 1jfaA1 LEU 139 HB3 -0.02 -0.03 0.02 -0.04 1.64 1.57 1jfaA1 LEU 139 HG -0.01 0.16 -0.04 -0.04 1.64 1.70 1jfaA1 LEU 139 HD13 -0.43 -0.01 -0.10 -0.04 0.93 0.35 1jfaA1 LEU 139 HD23 -0.17 -0.03 -0.07 -0.04 0.89 0.58 1jfaA1 ARG 140 H -0.06 0.46 -0.34 -0.55 8.46 7.97 1jfaA1 ARG 140 HA -0.07 0.04 0.38 -0.75 4.34 3.94 1jfaA1 ARG 140 HB2 -0.18 -0.08 0.08 -0.04 1.90 1.68 1jfaA1 ARG 140 HB3 -0.13 0.08 0.11 -0.04 1.80 1.83 1jfaA1 ARG 140 HG2 -0.28 0.12 -0.13 -0.04 1.67 1.34 1jfaA1 ARG 140 HG3 -0.76 -0.06 -0.26 -0.04 1.67 0.56 1jfaA1 ARG 140 HD2 -0.22 -0.08 -0.03 -0.04 3.22 2.85 1jfaA1 ARG 140 HD3 -0.16 -0.00 0.00 -0.04 3.22 3.02 1jfaA1 HIS 141 H -0.06 0.39 -0.55 -0.55 8.41 7.64 1jfaA1 HIS 141 HA -0.22 0.05 0.59 -0.75 4.63 4.29 1jfaA1 HIS 141 HB2 -0.74 0.23 0.06 -0.04 3.26 2.77 1jfaA1 HIS 141 HB3 -0.75 -0.15 0.16 -0.04 3.20 2.42 1jfaA1 HIS 141 HD2 -0.02 0.15 0.19 -0.04 6.97 7.25 1jfaA1 HIS 141 HE1 -0.05 -0.12 -0.12 -0.04 7.75 7.42 1jfaA1 PHE 142 H 0.14 0.68 -0.24 -0.55 8.34 8.37 1jfaA1 PHE 142 HA 0.11 -0.03 1.14 -0.75 4.62 5.09 1jfaA1 PHE 142 HB2 0.05 0.04 -0.07 -0.04 3.15 3.13 1jfaA1 PHE 142 HB3 0.09 -0.14 0.05 -0.04 3.06 3.03 1jfaA1 PHE 142 HD2 0.11 0.08 -0.18 -0.04 7.28 7.24 1jfaA1 PHE 142 HE2 0.06 0.06 -0.17 -0.04 7.38 7.29 1jfaA1 PHE 142 HZ 0.02 0.11 0.02 -0.04 7.32 7.44 1jfaA1 GLY 143 H 0.28 0.09 0.21 -0.55 8.43 8.46 1jfaA1 GLY 143 HA2 0.12 0.23 0.56 -0.51 4.01 4.40 1jfaA1 GLY 143 HA3 0.16 -0.08 0.42 -0.51 4.01 4.00 1jfaA1 PRO 144 HA 0.05 0.15 0.42 -0.51 4.44 4.55 1jfaA1 PRO 144 HB2 0.09 0.06 0.02 -0.04 2.28 2.40 1jfaA1 PRO 144 HB3 0.05 0.10 0.13 -0.04 2.02 2.27 1jfaA1 PRO 144 HG2 0.15 -0.09 0.12 -0.04 2.03 2.16 1jfaA1 PRO 144 HG3 0.08 0.11 0.10 -0.04 2.03 2.27 1jfaA1 PRO 144 HD2 0.12 0.02 0.26 -0.04 3.68 4.03 1jfaA1 PRO 144 HD3 0.07 0.23 0.23 -0.04 3.65 4.14 1jfaA1 PHE 145 H 0.27 0.08 -0.14 -0.55 8.34 8.00 1jfaA1 PHE 145 HA 0.06 0.12 0.41 -0.75 4.62 4.46 1jfaA1 PHE 145 HB2 0.16 0.02 0.07 -0.04 3.15 3.37 1jfaA1 PHE 145 HB3 0.06 -0.07 0.08 -0.04 3.06 3.09 1jfaA1 PHE 145 HD2 -0.01 -0.01 -0.05 -0.04 7.28 7.16 1jfaA1 PHE 145 HE2 -0.16 0.02 -0.06 -0.04 7.38 7.13 1jfaA1 PHE 145 HZ -0.23 0.02 -0.03 -0.04 7.32 7.04 1jfaA1 CYS 146 H 0.18 0.04 -0.12 -0.55 8.50 8.06 1jfaA1 CYS 146 HA -0.22 0.06 0.39 -0.75 4.58 4.06 1jfaA1 CYS 146 HB2 0.19 -0.07 0.08 -0.04 2.97 3.13 1jfaA1 CYS 146 HB3 -0.08 0.14 -0.08 -0.04 2.97 2.90 1jfaA1 SER 147 H 0.02 0.48 -0.38 -0.55 8.46 8.04 1jfaA1 SER 147 HA -0.12 0.02 0.31 -0.75 4.49 3.95 1jfaA1 SER 147 HB2 -0.02 0.07 0.09 -0.04 3.95 4.05 1jfaA1 SER 147 HB3 -0.09 -0.05 -0.04 -0.04 3.93 3.71 1jfaA1 LEU 148 H -0.09 0.56 -0.11 -0.55 8.37 8.18 1jfaA1 LEU 148 HA -0.09 -0.01 0.36 -0.75 4.35 3.86 1jfaA1 LEU 148 HB2 -0.03 0.03 0.14 -0.04 1.64 1.73 1jfaA1 LEU 148 HB3 -0.15 0.16 0.18 -0.04 1.64 1.79 1jfaA1 LEU 148 HG -0.06 -0.02 -0.21 -0.04 1.64 1.30 1jfaA1 LEU 148 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 1jfaA1 LEU 148 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.87 1jfaA1 ASN 149 H -0.27 0.43 -0.34 -0.55 8.53 7.81 1jfaA1 ASN 149 HA -0.08 -0.04 0.37 -0.75 4.76 4.26 1jfaA1 ASN 149 HB2 -0.25 0.19 0.17 -0.04 2.88 2.94 1jfaA1 ASN 149 HB3 -0.11 0.08 -0.03 -0.04 2.79 2.69 1jfaA1 ASN 149 HD21 -1.64 -0.09 -0.08 -0.04 7.03 5.18 1jfaA1 ASN 149 HD22 -0.94 0.40 -0.02 -0.04 7.74 7.14 1jfaA1 LEU 150 H -0.13 0.52 -0.14 -0.55 8.37 8.07 1jfaA1 LEU 150 HA 0.04 -0.05 0.36 -0.75 4.35 3.95 1jfaA1 LEU 150 HB2 -0.14 0.14 0.16 -0.04 1.64 1.76 1jfaA1 LEU 150 HB3 0.06 -0.04 -0.08 -0.04 1.64 1.54 1jfaA1 LEU 150 HG -0.11 -0.03 0.02 -0.04 1.64 1.48 1jfaA1 LEU 150 HD13 -0.35 0.00 -0.14 -0.04 0.93 0.40 1jfaA1 LEU 150 HD23 -0.29 -0.01 -0.12 -0.04 0.89 0.43 1jfaA1 ILE 151 H -0.10 0.65 -0.09 -0.55 8.25 8.16 1jfaA1 ILE 151 HA 0.11 0.02 0.38 -0.75 4.18 3.94 1jfaA1 ILE 151 HB -0.08 0.08 0.11 -0.04 1.89 1.95 1jfaA1 ILE 151 HG12 -0.74 -0.03 -0.02 -0.04 1.49 0.66 1jfaA1 ILE 151 HG13 -0.37 0.19 -0.01 -0.04 1.21 0.98 1jfaA1 ILE 151 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.73 1jfaA1 ILE 151 HD13 -0.22 -0.02 -0.10 -0.04 0.88 0.50 1jfaA1 ARG 152 H 0.04 0.67 -0.12 -0.55 8.46 8.49 1jfaA1 ARG 152 HA 0.11 0.03 0.45 -0.75 4.34 4.18 1jfaA1 ARG 152 HB2 0.07 0.07 0.14 -0.04 1.90 2.13 1jfaA1 ARG 152 HB3 0.07 -0.06 -0.01 -0.04 1.80 1.76 1jfaA1 ARG 152 HG2 0.05 -0.05 0.01 -0.04 1.67 1.64 1jfaA1 ARG 152 HG3 0.01 0.30 0.05 -0.04 1.67 2.00 1jfaA1 ARG 152 HD2 0.06 -0.03 -0.03 -0.04 3.22 3.18 1jfaA1 ARG 152 HD3 0.04 -0.02 -0.05 -0.04 3.22 3.14 1jfaA1 SER 153 H 0.12 0.68 -0.09 -0.55 8.46 8.62 1jfaA1 SER 153 HA 0.08 0.02 0.39 -0.75 4.49 4.23 1jfaA1 SER 153 HB2 0.12 0.03 0.00 -0.04 3.95 4.07 1jfaA1 SER 153 HB3 0.16 0.18 0.05 -0.04 3.93 4.28 1jfaA1 THR 154 H 0.31 0.48 -0.35 -0.55 8.28 8.17 1jfaA1 THR 154 HA 0.37 0.04 0.46 -0.75 4.39 4.52 1jfaA1 THR 154 HB 0.61 0.11 0.09 -0.04 4.32 5.09 1jfaA1 THR 154 HG23 0.37 -0.02 -0.07 -0.04 1.22 1.46 1jfaA1 LEU 155 H 0.38 0.44 -0.14 -0.55 8.37 8.50 1jfaA1 LEU 155 HA 0.75 0.00 0.48 -0.75 4.35 4.83 1jfaA1 LEU 155 HB2 0.29 0.10 0.17 -0.04 1.64 2.15 1jfaA1 LEU 155 HB3 0.22 0.13 0.21 -0.04 1.64 2.16 1jfaA1 LEU 155 HG 0.18 -0.03 -0.07 -0.04 1.64 1.68 1jfaA1 LEU 155 HD13 0.08 -0.02 0.05 -0.04 0.93 0.99 1jfaA1 LEU 155 HD23 0.12 -0.01 -0.01 -0.04 0.89 0.95 1jfaA1 ASP 156 H 0.23 0.58 -0.13 -0.55 8.40 8.53 1jfaA1 ASP 156 HA 0.11 -0.04 0.40 -0.75 4.63 4.34 1jfaA1 ASP 156 HB2 0.10 0.07 0.24 -0.04 2.71 3.08 1jfaA1 ASP 156 HB3 0.01 0.05 0.11 -0.04 2.70 2.84 1jfaA1 PHE 157 H 0.33 0.51 -0.11 -0.55 8.34 8.51 1jfaA1 PHE 157 HA 0.01 0.13 0.51 -0.75 4.62 4.51 1jfaA1 PHE 157 HB2 0.10 -0.01 0.15 -0.04 3.15 3.35 1jfaA1 PHE 157 HB3 0.14 0.10 0.18 -0.04 3.06 3.44 1jfaA1 PHE 157 HD2 -0.02 -0.01 -0.07 -0.04 7.28 7.15 1jfaA1 PHE 157 HE2 -0.09 0.07 0.02 -0.04 7.38 7.34 1jfaA1 PHE 157 HZ -0.04 0.11 -0.05 -0.04 7.32 7.30 1jfaA1 PHE 158 H 0.36 0.47 -0.28 -0.55 8.34 8.33 1jfaA1 PHE 158 HA -0.48 0.02 0.42 -0.75 4.62 3.83 1jfaA1 PHE 158 HB2 -0.06 0.06 0.14 -0.04 3.15 3.25 1jfaA1 PHE 158 HB3 0.30 0.14 0.16 -0.04 3.06 3.62 1jfaA1 PHE 158 HD2 -0.51 0.03 -0.10 -0.04 7.28 6.66 1jfaA1 PHE 158 HE2 -0.54 -0.05 -0.04 -0.04 7.38 6.71 1jfaA1 PHE 158 HZ -0.21 -0.03 -0.02 -0.04 7.32 7.02 1jfaA1 GLU 159 H 0.23 0.50 -0.12 -0.55 8.60 8.67 1jfaA1 GLU 159 HA 0.23 -0.03 0.44 -0.75 4.29 4.17 1jfaA1 GLU 159 HB2 0.15 -0.03 0.12 -0.04 2.09 2.29 1jfaA1 GLU 159 HB3 0.04 0.20 0.15 -0.04 1.99 2.34 1jfaA1 GLU 159 HG2 -0.07 -0.00 -0.19 -0.04 2.34 2.04 1jfaA1 GLU 159 HG3 -0.10 -0.07 0.07 -0.04 2.34 2.20 1jfaA1 GLY 160 H -0.12 0.55 -0.30 -0.55 8.43 8.01 1jfaA1 GLY 160 HA2 -0.16 -0.06 0.34 -0.51 4.01 3.62 1jfaA1 GLY 160 HA3 -0.23 0.09 0.13 -0.51 4.01 3.49 1jfaA1 CYS 161 H -0.51 0.58 -0.10 -0.55 8.50 7.92 1jfaA1 CYS 161 HA -0.28 0.01 0.38 -0.75 4.58 3.94 1jfaA1 CYS 161 HB2 -0.69 0.07 0.14 -0.04 2.97 2.45 1jfaA1 CYS 161 HB3 -0.45 0.06 -0.01 -0.04 2.97 2.53 1jfaA1 TRP 162 H -0.11 0.42 -0.24 -0.55 7.97 7.50 1jfaA1 TRP 162 HA -0.16 0.03 0.39 -0.75 4.62 4.12 1jfaA1 TRP 162 HB2 -0.30 0.06 0.16 -0.04 3.23 3.12 1jfaA1 TRP 162 HB3 -0.10 0.14 0.20 -0.04 3.23 3.42 1jfaA1 TRP 162 HD1 0.18 0.04 -0.06 -0.04 7.22 7.34 1jfaA1 TRP 162 HE1 0.25 -0.02 -0.00 -0.04 10.20 10.38 1jfaA1 TRP 162 HE3 0.10 0.05 -0.04 -0.04 7.59 7.66 1jfaA1 TRP 162 HZ2 0.24 -0.03 -0.01 -0.04 7.44 7.60 1jfaA1 TRP 162 HZ3 0.13 -0.00 -0.06 -0.04 7.13 7.16 1jfaA1 TRP 162 HH2 -0.01 0.01 -0.07 -0.04 7.19 7.08 1jfaA1 ILE 163 H 0.07 0.59 -0.09 -0.55 8.25 8.26 1jfaA1 ILE 163 HA 0.07 -0.03 0.37 -0.75 4.18 3.84 1jfaA1 ILE 163 HB -0.01 0.17 0.14 -0.04 1.89 2.15 1jfaA1 ILE 163 HG12 -0.09 -0.08 0.03 -0.04 1.49 1.30 1jfaA1 ILE 163 HG13 -0.10 0.17 0.10 -0.04 1.21 1.34 1jfaA1 ILE 163 HG23 0.17 -0.04 -0.11 -0.04 0.93 0.91 1jfaA1 ILE 163 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 1jfaA1 GLU 164 H 0.02 0.58 -0.20 -0.55 8.60 8.46 1jfaA1 GLU 164 HA 0.11 -0.08 0.44 -0.75 4.29 4.00 1jfaA1 GLU 164 HB2 -0.05 0.15 0.11 -0.04 2.09 2.26 1jfaA1 GLU 164 HB3 0.00 -0.06 0.09 -0.04 1.99 1.98 1jfaA1 GLU 164 HG2 0.01 -0.12 -0.02 -0.04 2.34 2.16 1jfaA1 GLU 164 HG3 -0.08 0.32 -0.03 -0.04 2.34 2.51 1jfaA1 GLN 165 H 0.15 0.52 -0.44 -0.55 8.47 8.15 1jfaA1 GLN 165 HA -0.01 0.05 0.42 -0.75 4.36 4.07 1jfaA1 GLN 165 HB2 0.17 0.22 0.17 -0.04 2.15 2.66 1jfaA1 GLN 165 HB3 -0.08 -0.10 0.08 -0.04 2.02 1.89 1jfaA1 GLN 165 HG2 -0.07 0.02 0.05 -0.04 2.40 2.36 1jfaA1 GLN 165 HG3 -0.05 0.20 0.06 -0.04 2.39 2.56 1jfaA1 GLN 165 HE21 -0.18 0.46 -0.42 -0.04 6.97 6.79 1jfaA1 GLN 165 HE22 -0.18 0.08 -0.21 -0.04 7.69 7.34 1jfaA1 TYR 166 H 0.37 0.45 -0.42 -0.55 8.29 8.13 1jfaA1 TYR 166 HA 0.04 0.12 0.66 -0.75 4.56 4.63 1jfaA1 TYR 166 HB2 0.07 0.20 0.11 -0.04 3.06 3.39 1jfaA1 TYR 166 HB3 0.00 -0.09 0.02 -0.04 2.98 2.88 1jfaA1 TYR 166 HD2 0.04 0.09 0.03 -0.04 7.15 7.27 1jfaA1 TYR 166 HE2 0.18 -0.03 -0.02 -0.04 6.85 6.94 1jfaA1 ASN 167 H 0.14 0.48 -0.33 -0.55 8.53 8.27 1jfaA1 ASN 167 HA 0.10 -0.02 0.29 -0.75 4.76 4.37 1jfaA1 ASN 167 HB2 0.04 0.08 -0.08 -0.04 2.88 2.88 1jfaA1 ASN 167 HB3 0.06 0.13 -0.35 -0.04 2.79 2.59 1jfaA1 ASN 167 HD21 0.02 -0.02 0.04 -0.04 7.03 7.02 1jfaA1 ASN 167 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 1jfaA1 PHE 168 H 0.27 0.16 -0.14 -0.55 8.34 8.07 1jfaA1 PHE 168 HA -0.02 0.17 0.89 -0.75 4.62 4.91 1jfaA1 PHE 168 HB2 0.01 0.16 -0.18 -0.04 3.15 3.10 1jfaA1 PHE 168 HB3 0.02 0.01 0.01 -0.04 3.06 3.06 1jfaA1 PHE 168 HD2 -0.21 0.09 -0.04 -0.04 7.28 7.09 1jfaA1 PHE 168 HE2 -0.65 0.04 -0.09 -0.04 7.38 6.63 1jfaA1 PHE 168 HZ -2.11 -0.04 -0.05 -0.04 7.32 5.07 1jfaA1 GLY 169 H -0.25 0.25 0.07 -0.55 8.43 7.95 1jfaA1 GLY 169 HA2 -0.07 0.08 0.58 -0.51 4.01 4.09 1jfaA1 GLY 169 HA3 -0.16 0.06 0.30 -0.51 4.01 3.70 1jfaA1 GLY 170 H -2.63 -0.01 -0.38 -0.55 8.43 4.87 1jfaA1 GLY 170 HA2 -2.05 -0.05 0.27 -0.51 4.01 1.67 1jfaA1 GLY 170 HA3 -0.88 0.18 0.63 -0.51 4.01 3.42 1jfaA1 PHE 171 H -0.32 0.04 0.11 -0.55 8.34 7.61 1jfaA1 PHE 171 HA 0.00 0.15 0.52 -0.75 4.62 4.53 1jfaA1 PHE 171 HB2 0.01 -0.10 0.05 -0.04 3.15 3.08 1jfaA1 PHE 171 HB3 0.02 0.15 0.02 -0.04 3.06 3.21 1jfaA1 PHE 171 HD2 0.11 0.03 0.01 -0.04 7.28 7.39 1jfaA1 PHE 171 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 1jfaA1 PHE 171 HZ -0.13 0.01 -0.01 -0.04 7.32 7.15 1jfaA1 PRO 172 HA 0.08 0.28 0.61 -0.51 4.44 4.90 1jfaA1 PRO 172 HB2 0.06 -0.07 0.14 -0.04 2.28 2.37 1jfaA1 PRO 172 HB3 0.06 0.06 0.14 -0.04 2.02 2.24 1jfaA1 PRO 172 HG2 0.07 -0.03 0.13 -0.04 2.03 2.15 1jfaA1 PRO 172 HG3 0.06 0.18 0.14 -0.04 2.03 2.37 1jfaA1 PRO 172 HD2 0.15 0.02 0.23 -0.04 3.68 4.04 1jfaA1 PRO 172 HD3 0.17 0.15 0.25 -0.04 3.65 4.17 1jfaA1 GLY 173 H 0.13 0.83 0.35 -0.55 8.43 9.19 1jfaA1 GLY 173 HA2 -0.04 -0.01 0.39 -0.51 4.01 3.84 1jfaA1 GLY 173 HA3 -0.03 0.13 0.80 -0.51 4.01 4.40 1jfaA1 SER 174 H 0.08 0.76 -0.13 -0.55 8.46 8.62 1jfaA1 SER 174 HA 0.00 0.07 0.64 -0.75 4.49 4.44 1jfaA1 SER 174 HB2 0.14 0.03 0.09 -0.04 3.95 4.17 1jfaA1 SER 174 HB3 0.05 0.06 0.25 -0.04 3.93 4.25 1jfaA1 HIS 175 H -0.18 0.47 -0.04 -0.55 8.41 8.12 1jfaA1 HIS 175 HA 0.12 0.08 0.19 -0.75 4.63 4.26 1jfaA1 HIS 175 HB2 0.07 -0.02 0.04 -0.04 3.26 3.31 1jfaA1 HIS 175 HB3 0.08 -0.02 0.03 -0.04 3.20 3.25 1jfaA1 HIS 175 HD2 0.04 -0.04 0.03 -0.04 6.97 6.95 1jfaA1 HIS 175 HE1 0.04 0.07 0.07 -0.04 7.75 7.89 1jfaA1 ASP 176 H 0.14 0.09 -0.29 -0.55 8.40 7.79 1jfaA1 ASP 176 HA 0.16 0.13 0.56 -0.75 4.63 4.72 1jfaA1 ASP 176 HB2 0.06 0.01 -0.00 -0.04 2.71 2.74 1jfaA1 ASP 176 HB3 0.07 0.00 0.03 -0.04 2.70 2.76 1jfaA1 TYR 177 H 0.23 0.42 -0.29 -0.55 8.29 8.11 1jfaA1 TYR 177 HA 0.09 0.01 0.34 -0.75 4.56 4.25 1jfaA1 TYR 177 HB2 -0.01 -0.07 0.11 -0.04 3.06 3.05 1jfaA1 TYR 177 HB3 0.01 0.23 0.14 -0.04 2.98 3.31 1jfaA1 TYR 177 HD2 -0.03 0.06 -0.16 -0.04 7.15 6.98 1jfaA1 TYR 177 HE2 0.07 0.05 -0.14 -0.04 6.85 6.79 1jfaA1 PRO 178 HA -0.09 0.06 0.33 -0.51 4.44 4.23 1jfaA1 PRO 178 HB2 0.05 -0.03 0.04 -0.04 2.28 2.30 1jfaA1 PRO 178 HB3 -0.29 0.05 -0.01 -0.04 2.02 1.73 1jfaA1 PRO 178 HG2 0.26 0.05 -0.06 -0.04 2.03 2.24 1jfaA1 PRO 178 HG3 0.16 0.14 -0.11 -0.04 2.03 2.17 1jfaA1 PRO 178 HD2 0.22 0.31 -0.27 -0.04 3.68 3.89 1jfaA1 PRO 178 HD3 0.29 0.24 0.08 -0.04 3.65 4.23 1jfaA1 GLN 179 H 0.12 0.26 -0.18 -0.55 8.47 8.12 1jfaA1 GLN 179 HA 0.04 0.02 0.45 -0.75 4.36 4.12 1jfaA1 GLN 179 HB2 0.18 0.09 0.03 -0.04 2.15 2.40 1jfaA1 GLN 179 HB3 0.15 0.00 0.00 -0.04 2.02 2.14 1jfaA1 GLN 179 HG2 0.33 -0.02 -0.03 -0.04 2.40 2.64 1jfaA1 GLN 179 HG3 0.31 -0.00 -0.02 -0.04 2.39 2.64 1jfaA1 GLN 179 HE21 0.26 0.01 -0.03 -0.04 6.97 7.17 1jfaA1 GLN 179 HE22 0.38 0.01 -0.02 -0.04 7.69 8.02 1jfaA1 PHE 180 H 0.14 0.36 -0.33 -0.55 8.34 7.95 1jfaA1 PHE 180 HA -0.04 0.00 0.43 -0.75 4.62 4.25 1jfaA1 PHE 180 HB2 -0.02 -0.03 0.09 -0.04 3.15 3.15 1jfaA1 PHE 180 HB3 -0.13 0.20 0.26 -0.04 3.06 3.35 1jfaA1 PHE 180 HD2 -0.24 0.03 -0.02 -0.04 7.28 7.01 1jfaA1 PHE 180 HE2 -0.02 -0.00 -0.06 -0.04 7.38 7.25 1jfaA1 PHE 180 HZ -0.04 0.00 -0.06 -0.04 7.32 7.18 1jfaA1 LEU 181 H -0.23 0.64 -0.09 -0.55 8.37 8.14 1jfaA1 LEU 181 HA -0.62 0.05 0.42 -0.75 4.35 3.44 1jfaA1 LEU 181 HB2 -0.65 0.01 0.02 -0.04 1.64 0.98 1jfaA1 LEU 181 HB3 -0.36 0.10 0.07 -0.04 1.64 1.42 1jfaA1 LEU 181 HG -0.15 -0.04 -0.27 -0.04 1.64 1.14 1jfaA1 LEU 181 HD13 -0.15 -0.00 0.00 -0.04 0.93 0.74 1jfaA1 LEU 181 HD23 0.00 0.00 -0.11 -0.04 0.89 0.75 1jfaA1 ARG 182 H -0.14 0.54 -0.04 -0.55 8.46 8.26 1jfaA1 ARG 182 HA -0.06 0.05 0.33 -0.75 4.34 3.90 1jfaA1 ARG 182 HB2 -0.05 0.03 0.07 -0.04 1.90 1.91 1jfaA1 ARG 182 HB3 -0.02 0.03 0.08 -0.04 1.80 1.85 1jfaA1 ARG 182 HG2 0.07 -0.06 -0.05 -0.04 1.67 1.59 1jfaA1 ARG 182 HG3 -0.04 0.01 -0.16 -0.04 1.67 1.44 1jfaA1 ARG 182 HD2 0.01 0.01 0.06 -0.04 3.22 3.26 1jfaA1 ARG 182 HD3 0.01 -0.05 -0.00 -0.04 3.22 3.14 1jfaA1 ARG 183 H -0.12 0.59 -0.25 -0.55 8.46 8.13 1jfaA1 ARG 183 HA -0.10 -0.01 0.50 -0.75 4.34 3.98 1jfaA1 ARG 183 HB2 -0.11 0.17 0.12 -0.04 1.90 2.04 1jfaA1 ARG 183 HB3 -0.12 -0.09 -0.00 -0.04 1.80 1.56 1jfaA1 ARG 183 HG2 -0.11 -0.07 -0.03 -0.04 1.67 1.42 1jfaA1 ARG 183 HG3 -0.05 0.15 0.05 -0.04 1.67 1.77 1jfaA1 ARG 183 HD2 -0.04 -0.05 -0.03 -0.04 3.22 3.06 1jfaA1 ARG 183 HD3 -0.03 -0.03 -0.04 -0.04 3.22 3.09 1jfaA1 MET 184 H -0.27 0.36 -0.33 -0.55 8.47 7.68 1jfaA1 MET 184 HA -0.17 -0.04 0.34 -0.75 4.52 3.90 1jfaA1 MET 184 HB2 -0.61 0.13 0.16 -0.04 2.15 1.80 1jfaA1 MET 184 HB3 -0.32 0.16 0.17 -0.04 2.03 2.00 1jfaA1 MET 184 HG2 -0.25 -0.02 -0.14 -0.04 2.63 2.18 1jfaA1 MET 184 HG3 -0.15 0.11 -0.07 -0.04 2.56 2.41 1jfaA1 MET 184 HE3 -0.06 -0.01 0.07 -0.04 2.10 2.06 1jfaA1 ASN 185 H -0.09 0.46 -0.23 -0.55 8.53 8.12 1jfaA1 ASN 185 HA 0.13 0.17 0.92 -0.75 4.76 5.23 1jfaA1 ASN 185 HB2 0.01 0.01 0.11 -0.04 2.88 2.96 1jfaA1 ASN 185 HB3 -0.14 -0.06 -0.05 -0.04 2.79 2.50 1jfaA1 ASN 185 HD21 -0.04 -0.11 -0.16 -0.04 7.03 6.68 1jfaA1 ASN 185 HD22 -0.08 0.01 -0.10 -0.04 7.74 7.53 1jfaA1 GLY 186 H 0.02 0.26 -0.36 -0.55 8.43 7.80 1jfaA1 GLY 186 HA2 0.10 0.12 0.48 -0.51 4.01 4.20 1jfaA1 GLY 186 HA3 0.02 0.01 0.35 -0.51 4.01 3.89 1jfaA1 LEU 187 H 0.11 0.25 -0.15 -0.55 8.37 8.04 1jfaA1 LEU 187 HA 0.12 0.01 0.26 -0.75 4.35 3.99 1jfaA1 LEU 187 HB2 0.08 0.36 -0.16 -0.04 1.64 1.88 1jfaA1 LEU 187 HB3 0.18 -0.14 0.16 -0.04 1.64 1.80 1jfaA1 LEU 187 HG -0.02 0.07 -0.22 -0.04 1.64 1.43 1jfaA1 LEU 187 HD13 -0.35 0.02 -0.11 -0.04 0.93 0.45 1jfaA1 LEU 187 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.78 1jfaA1 GLY 188 H 0.02 0.14 -0.34 -0.55 8.43 7.70 1jfaA1 GLY 188 HA2 0.02 0.17 0.29 -0.51 4.01 3.98 1jfaA1 GLY 188 HA3 0.04 0.07 0.28 -0.51 4.01 3.89 1jfaA1 HIS 189 H 0.09 0.12 -0.16 -0.55 8.41 7.92 1jfaA1 HIS 189 HA -0.03 0.13 0.50 -0.75 4.63 4.47 1jfaA1 HIS 189 HB2 0.01 0.01 0.02 -0.04 3.26 3.26 1jfaA1 HIS 189 HB3 -0.05 0.00 0.03 -0.04 3.20 3.14 1jfaA1 HIS 189 HD2 -0.03 -0.07 -0.29 -0.04 6.97 6.53 1jfaA1 HIS 189 HE1 0.01 0.01 -0.05 -0.04 7.75 7.68 1jfaA1 CYS 190 H 0.14 0.10 -0.49 -0.55 8.50 7.70 1jfaA1 CYS 190 HA 0.08 0.05 0.32 -0.75 4.58 4.27 1jfaA1 CYS 190 HB2 0.18 -0.11 0.03 -0.04 2.97 3.03 1jfaA1 CYS 190 HB3 0.27 0.18 0.11 -0.04 2.97 3.48 1jfaA1 VAL 191 H 0.14 0.68 -0.02 -0.55 8.24 8.49 1jfaA1 VAL 191 HA 0.40 0.05 0.32 -0.75 4.13 4.14 1jfaA1 VAL 191 HB -0.05 0.05 0.09 -0.04 2.12 2.17 1jfaA1 VAL 191 HG13 -0.59 0.00 -0.22 -0.04 0.97 0.12 1jfaA1 VAL 191 HG23 0.11 0.02 -0.02 -0.04 0.95 1.01 1jfaA1 GLY 192 H -0.06 0.61 -0.09 -0.55 8.43 8.34 1jfaA1 GLY 192 HA2 -0.25 0.03 0.21 -0.51 4.01 3.49 1jfaA1 GLY 192 HA3 -0.08 0.04 0.25 -0.51 4.01 3.71 1jfaA1 ALA 193 H -0.03 0.39 -0.55 -0.55 8.40 7.67 1jfaA1 ALA 193 HA 0.20 0.05 0.59 -0.75 4.34 4.43 1jfaA1 ALA 193 HB3 -0.11 -0.02 0.08 -0.04 1.41 1.31 1jfaA1 SER 194 H -0.04 0.57 -0.13 -0.55 8.46 8.31 1jfaA1 SER 194 HA -0.75 -0.02 0.36 -0.75 4.49 3.33 1jfaA1 SER 194 HB2 0.19 -0.08 0.08 -0.04 3.95 4.10 1jfaA1 SER 194 HB3 -0.09 -0.01 0.07 -0.04 3.93 3.86 1jfaA1 LEU 195 H -0.34 0.24 -0.76 -0.55 8.37 6.97 1jfaA1 LEU 195 HA -0.37 0.07 0.44 -0.75 4.35 3.74 1jfaA1 LEU 195 HB2 -1.55 0.15 -0.05 -0.04 1.64 0.14 1jfaA1 LEU 195 HB3 -1.72 -0.08 0.02 -0.04 1.64 -0.18 1jfaA1 LEU 195 HG -0.83 0.20 -0.13 -0.04 1.64 0.85 1jfaA1 LEU 195 HD13 -0.85 -0.01 -0.09 -0.04 0.93 -0.06 1jfaA1 LEU 195 HD23 -1.27 -0.01 -0.06 -0.04 0.89 -0.50 1jfaA1 TRP 196 H 0.01 0.32 -0.52 -0.55 7.97 7.23 1jfaA1 TRP 196 HA -0.24 0.24 0.93 -0.75 4.62 4.80 1jfaA1 TRP 196 HB2 0.01 -0.04 0.13 -0.04 3.23 3.30 1jfaA1 TRP 196 HB3 -0.24 -0.10 -0.02 -0.04 3.23 2.83 1jfaA1 TRP 196 HD1 -0.13 0.03 0.08 -0.04 7.22 7.16 1jfaA1 TRP 196 HE1 -0.26 0.19 0.03 -0.04 10.20 10.12 1jfaA1 TRP 196 HE3 -2.48 -0.02 -0.10 -0.04 7.59 4.94 1jfaA1 TRP 196 HZ2 -0.42 0.01 -0.06 -0.04 7.44 6.93 1jfaA1 TRP 196 HZ3 -0.56 -0.04 -0.02 -0.04 7.13 6.47 1jfaA1 TRP 196 HH2 -0.38 0.05 -0.01 -0.04 7.19 6.81 1jfaA1 PRO 197 HA -0.33 0.29 0.54 -0.51 4.44 4.42 1jfaA1 PRO 197 HB2 0.07 -0.16 0.14 -0.04 2.28 2.29 1jfaA1 PRO 197 HB3 -0.17 0.06 0.20 -0.04 2.02 2.07 1jfaA1 PRO 197 HG2 0.05 -0.02 0.07 -0.04 2.03 2.08 1jfaA1 PRO 197 HG3 -0.06 0.15 0.04 -0.04 2.03 2.13 1jfaA1 PRO 197 HD2 0.35 0.07 0.05 -0.04 3.68 4.12 1jfaA1 PRO 197 HD3 0.13 0.26 -0.52 -0.04 3.65 3.48 1jfaA1 LYS 198 H -0.01 0.58 0.43 -0.55 8.42 8.87 1jfaA1 LYS 198 HA 0.18 0.24 0.55 -0.75 4.32 4.54 1jfaA1 LYS 198 HB2 0.08 -0.05 0.14 -0.04 1.87 2.00 1jfaA1 LYS 198 HB3 0.12 -0.17 0.12 -0.04 1.79 1.81 1jfaA1 LYS 198 HG2 -0.01 0.14 -0.18 -0.04 1.46 1.37 1jfaA1 LYS 198 HG3 0.02 0.01 -0.24 -0.04 1.46 1.21 1jfaA1 LYS 198 HD2 0.04 -0.09 -0.09 -0.04 1.69 1.51 1jfaA1 LYS 198 HD3 0.05 0.05 -0.35 -0.04 1.68 1.38 1jfaA1 LYS 198 HE2 -0.04 0.31 -0.00 -0.04 2.99 3.22 1jfaA1 LYS 198 HE3 -0.01 -0.08 -0.05 -0.04 2.99 2.81 1jfaA1 GLU 199 H 0.02 0.07 -0.36 -0.55 8.60 7.78 1jfaA1 GLU 199 HA 0.01 0.09 0.46 -0.75 4.29 4.10 1jfaA1 GLU 199 HB2 0.00 0.01 0.09 -0.04 2.09 2.15 1jfaA1 GLU 199 HB3 0.01 -0.03 0.05 -0.04 1.99 1.98 1jfaA1 GLU 199 HG2 -0.01 0.04 -0.07 -0.04 2.34 2.26 1jfaA1 GLU 199 HG3 -0.01 0.01 0.07 -0.04 2.34 2.37 1jfaA1 GLN 200 H 0.11 0.33 -0.22 -0.55 8.47 8.15 1jfaA1 GLN 200 HA -0.14 0.19 0.91 -0.75 4.36 4.56 1jfaA1 GLN 200 HB2 -0.22 0.04 -0.08 -0.04 2.15 1.85 1jfaA1 GLN 200 HB3 -0.29 -0.01 0.07 -0.04 2.02 1.75 1jfaA1 GLN 200 HG2 0.10 -0.08 0.04 -0.04 2.40 2.42 1jfaA1 GLN 200 HG3 0.10 0.10 0.00 -0.04 2.39 2.56 1jfaA1 GLN 200 HE21 -0.01 0.00 -0.04 -0.04 6.97 6.88 1jfaA1 GLN 200 HE22 0.00 -0.08 0.01 -0.04 7.69 7.58 1jfaA1 PHE 201 H 0.30 0.54 0.07 -0.55 8.34 8.70 1jfaA1 PHE 201 HA 0.08 0.16 0.91 -0.75 4.62 5.02 1jfaA1 PHE 201 HB2 0.25 0.06 -0.18 -0.04 3.15 3.24 1jfaA1 PHE 201 HB3 0.10 -0.11 -0.08 -0.04 3.06 2.93 1jfaA1 PHE 201 HD2 0.17 -0.01 -0.12 -0.04 7.28 7.28 1jfaA1 PHE 201 HE2 0.18 -0.04 -0.20 -0.04 7.38 7.27 1jfaA1 PHE 201 HZ 0.15 0.06 -0.06 -0.04 7.32 7.43 1jfaA1 ASN 202 H 0.17 0.17 0.08 -0.55 8.53 8.41 1jfaA1 ASN 202 HA 0.11 0.23 0.90 -0.75 4.76 5.25 1jfaA1 ASN 202 HB2 0.05 0.17 0.07 -0.04 2.88 3.14 1jfaA1 ASN 202 HB3 0.06 -0.05 0.24 -0.04 2.79 2.99 1jfaA1 ASN 202 HD21 0.03 0.03 0.04 -0.04 7.03 7.09 1jfaA1 ASN 202 HD22 0.03 0.12 0.04 -0.04 7.74 7.89 1jfaA1 GLU 203 H 0.13 0.32 0.15 -0.55 8.60 8.66 1jfaA1 GLU 203 HA 0.07 0.12 0.27 -0.75 4.29 3.99 1jfaA1 GLU 203 HB2 0.16 0.09 0.21 -0.04 2.09 2.51 1jfaA1 GLU 203 HB3 0.14 0.01 0.08 -0.04 1.99 2.18 1jfaA1 GLU 203 HG2 0.21 0.04 0.01 -0.04 2.34 2.56 1jfaA1 GLU 203 HG3 0.21 0.12 0.07 -0.04 2.34 2.70 1jfaA1 ARG 204 H 0.07 0.07 -0.22 -0.55 8.46 7.83 1jfaA1 ARG 204 HA 0.09 0.14 0.63 -0.75 4.34 4.44 1jfaA1 ARG 204 HB2 0.03 -0.01 0.09 -0.04 1.90 1.96 1jfaA1 ARG 204 HB3 -0.00 0.08 0.02 -0.04 1.80 1.85 1jfaA1 ARG 204 HG2 0.00 0.05 0.03 -0.04 1.67 1.71 1jfaA1 ARG 204 HG3 0.06 -0.12 0.00 -0.04 1.67 1.57 1jfaA1 ARG 204 HD2 0.03 -0.00 0.04 -0.04 3.22 3.25 1jfaA1 ARG 204 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 1jfaA1 SER 205 H 0.04 0.05 -0.07 -0.55 8.46 7.93 1jfaA1 SER 205 HA 0.01 0.11 0.50 -0.75 4.49 4.36 1jfaA1 SER 205 HB2 0.03 0.01 0.16 -0.04 3.95 4.11 1jfaA1 SER 205 HB3 0.02 0.04 0.10 -0.04 3.93 4.05 1jfaA1 LEU 206 H 0.02 0.59 -0.16 -0.55 8.37 8.27 1jfaA1 LEU 206 HA -0.04 0.19 0.90 -0.75 4.35 4.65 1jfaA1 LEU 206 HB2 -0.09 0.10 -0.00 -0.04 1.64 1.61 1jfaA1 LEU 206 HB3 -0.19 -0.08 0.16 -0.04 1.64 1.48 1jfaA1 LEU 206 HG 0.04 -0.06 -0.13 -0.04 1.64 1.45 1jfaA1 LEU 206 HD13 0.17 -0.01 0.00 -0.04 0.93 1.06 1jfaA1 LEU 206 HD23 0.00 0.03 0.01 -0.04 0.89 0.89 1jfaA1 PHE 207 H 0.08 0.32 -0.47 -0.55 8.34 7.72 1jfaA1 PHE 207 HA -0.20 0.07 0.40 -0.75 4.62 4.13 1jfaA1 PHE 207 HB2 -0.17 0.11 0.27 -0.04 3.15 3.32 1jfaA1 PHE 207 HB3 -0.15 -0.02 0.11 -0.04 3.06 2.96 1jfaA1 PHE 207 HD2 -0.30 0.01 -0.14 -0.04 7.28 6.80 1jfaA1 PHE 207 HE2 -0.71 -0.01 -0.02 -0.04 7.38 6.59 1jfaA1 PHE 207 HZ -0.53 0.02 -0.01 -0.04 7.32 6.76 1jfaA1 LEU 208 H 0.07 0.17 -0.21 -0.55 8.37 7.85 1jfaA1 LEU 208 HA 0.03 0.08 0.45 -0.75 4.35 4.16 1jfaA1 LEU 208 HB2 -0.00 0.01 0.06 -0.04 1.64 1.66 1jfaA1 LEU 208 HB3 -0.00 0.05 0.02 -0.04 1.64 1.67 1jfaA1 LEU 208 HG 0.07 -0.03 0.05 -0.04 1.64 1.69 1jfaA1 LEU 208 HD13 -0.00 0.02 0.02 -0.04 0.93 0.93 1jfaA1 LEU 208 HD23 0.10 0.01 -0.02 -0.04 0.89 0.93 1jfaA1 GLU 209 H -0.10 0.14 -0.15 -0.55 8.60 7.95 1jfaA1 GLU 209 HA 0.03 0.12 0.52 -0.75 4.29 4.20 1jfaA1 GLU 209 HB2 -0.18 0.03 -0.03 -0.04 2.09 1.88 1jfaA1 GLU 209 HB3 0.04 0.03 0.10 -0.04 1.99 2.12 1jfaA1 GLU 209 HG2 -0.17 0.22 0.21 -0.04 2.34 2.57 1jfaA1 GLU 209 HG3 -0.10 -0.03 0.09 -0.04 2.34 2.27 1jfaA1 ILE 210 H -0.36 0.63 -0.08 -0.55 8.25 7.89 1jfaA1 ILE 210 HA -0.85 0.09 0.41 -0.75 4.18 3.08 1jfaA1 ILE 210 HB -0.42 0.05 0.09 -0.04 1.89 1.57 1jfaA1 ILE 210 HG12 -1.69 0.02 -0.05 -0.04 1.49 -0.26 1jfaA1 ILE 210 HG13 -0.59 0.13 -0.04 -0.04 1.21 0.68 1jfaA1 ILE 210 HG23 -0.29 -0.00 -0.13 -0.04 0.93 0.47 1jfaA1 ILE 210 HD13 -0.23 -0.01 -0.13 -0.04 0.88 0.47 1jfaA1 THR 211 H -0.36 0.64 -0.00 -0.55 8.28 8.02 1jfaA1 THR 211 HA -0.08 -0.00 0.35 -0.75 4.39 3.91 1jfaA1 THR 211 HB -0.17 0.08 0.14 -0.04 4.32 4.34 1jfaA1 THR 211 HG23 -0.00 -0.01 -0.10 -0.04 1.22 1.06 1jfaA1 SER 212 H -0.07 0.44 -0.35 -0.55 8.46 7.94 1jfaA1 SER 212 HA 0.01 -0.01 0.40 -0.75 4.49 4.14 1jfaA1 SER 212 HB2 0.12 0.10 0.14 -0.04 3.95 4.28 1jfaA1 SER 212 HB3 0.01 -0.04 0.01 -0.04 3.93 3.87 1jfaA1 ALA 213 H 0.03 0.56 -0.19 -0.55 8.40 8.26 1jfaA1 ALA 213 HA 0.07 -0.01 0.43 -0.75 4.34 4.08 1jfaA1 ALA 213 HB3 -0.10 0.04 0.12 -0.04 1.41 1.42 1jfaA1 ILE 214 H -0.04 0.64 -0.18 -0.55 8.25 8.12 1jfaA1 ILE 214 HA -0.06 -0.01 0.36 -0.75 4.18 3.71 1jfaA1 ILE 214 HB -0.15 0.14 0.13 -0.04 1.89 1.97 1jfaA1 ILE 214 HG12 -0.03 -0.10 -0.35 -0.04 1.49 0.98 1jfaA1 ILE 214 HG13 -0.02 0.28 -0.09 -0.04 1.21 1.34 1jfaA1 ILE 214 HG23 -0.42 -0.03 -0.14 -0.04 0.93 0.29 1jfaA1 ILE 214 HD13 -0.12 -0.04 -0.11 -0.04 0.88 0.57 1jfaA1 ALA 215 H -0.05 0.59 -0.10 -0.55 8.40 8.29 1jfaA1 ALA 215 HA -0.04 -0.03 0.33 -0.75 4.34 3.85 1jfaA1 ALA 215 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 1jfaA1 GLN 216 H 0.05 0.60 -0.16 -0.55 8.47 8.42 1jfaA1 GLN 216 HA 0.05 0.06 0.64 -0.75 4.36 4.35 1jfaA1 GLN 216 HB2 0.18 0.08 0.12 -0.04 2.15 2.49 1jfaA1 GLN 216 HB3 0.13 -0.02 -0.01 -0.04 2.02 2.07 1jfaA1 GLN 216 HG2 0.06 -0.05 -0.04 -0.04 2.40 2.33 1jfaA1 GLN 216 HG3 0.07 0.06 0.02 -0.04 2.39 2.49 1jfaA1 GLN 216 HE21 0.03 0.15 -0.13 -0.04 6.97 6.97 1jfaA1 GLN 216 HE22 0.11 -0.02 -0.16 -0.04 7.69 7.57 1jfaA1 MET 217 H 0.00 0.89 0.07 -0.55 8.47 8.89 1jfaA1 MET 217 HA 0.06 -0.02 0.44 -0.75 4.52 4.25 1jfaA1 MET 217 HB2 -0.14 0.05 0.16 -0.04 2.15 2.18 1jfaA1 MET 217 HB3 -0.12 0.03 0.10 -0.04 2.03 2.00 1jfaA1 MET 217 HG2 -0.52 0.03 -0.07 -0.04 2.63 2.02 1jfaA1 MET 217 HG3 -0.21 -0.09 -0.03 -0.04 2.56 2.18 1jfaA1 MET 217 HE3 0.38 -0.02 0.06 -0.04 2.10 2.48 1jfaA1 GLU 218 H -0.01 0.48 -0.42 -0.55 8.60 8.10 1jfaA1 GLU 218 HA -0.01 -0.02 0.38 -0.75 4.29 3.88 1jfaA1 GLU 218 HB2 0.16 0.00 -0.04 -0.04 2.09 2.17 1jfaA1 GLU 218 HB3 0.01 0.20 0.07 -0.04 1.99 2.23 1jfaA1 GLU 218 HG2 -0.13 0.02 -0.28 -0.04 2.34 1.91 1jfaA1 GLU 218 HG3 -0.05 -0.13 -0.05 -0.04 2.34 2.07 1jfaA1 ASN 219 H -0.15 0.32 -0.16 -0.55 8.53 7.99 1jfaA1 ASN 219 HA -0.82 0.02 0.50 -0.75 4.76 3.70 1jfaA1 ASN 219 HB2 -0.35 0.13 0.10 -0.04 2.88 2.71 1jfaA1 ASN 219 HB3 -2.32 -0.05 0.01 -0.04 2.79 0.39 1jfaA1 ASN 219 HD21 -0.06 -0.03 0.02 -0.04 7.03 6.92 1jfaA1 ASN 219 HD22 -0.07 0.05 0.05 -0.04 7.74 7.73 1jfaA1 TRP 220 H 0.14 0.45 -0.14 -0.55 7.97 7.88 1jfaA1 TRP 220 HA 0.19 0.01 0.36 -0.75 4.62 4.43 1jfaA1 TRP 220 HB2 0.06 0.08 0.04 -0.04 3.23 3.37 1jfaA1 TRP 220 HB3 0.02 0.03 0.10 -0.04 3.23 3.34 1jfaA1 TRP 220 HD1 0.13 -0.05 -0.24 -0.04 7.22 7.02 1jfaA1 TRP 220 HE1 0.08 -0.00 -0.02 -0.04 10.20 10.23 1jfaA1 TRP 220 HE3 0.10 0.02 -0.24 -0.04 7.59 7.43 1jfaA1 TRP 220 HZ2 0.08 0.01 -0.06 -0.04 7.44 7.43 1jfaA1 TRP 220 HZ3 -0.03 0.04 -0.06 -0.04 7.13 7.04 1jfaA1 TRP 220 HH2 0.10 0.21 0.06 -0.04 7.19 7.52 1jfaA1 MET 221 H 0.26 0.65 -0.06 -0.55 8.47 8.77 1jfaA1 MET 221 HA 0.14 0.02 0.35 -0.75 4.52 4.27 1jfaA1 MET 221 HB2 0.13 0.02 0.11 -0.04 2.15 2.36 1jfaA1 MET 221 HB3 0.01 0.08 0.14 -0.04 2.03 2.22 1jfaA1 MET 221 HG2 -0.40 -0.03 -0.01 -0.04 2.63 2.14 1jfaA1 MET 221 HG3 -0.09 -0.02 -0.05 -0.04 2.56 2.36 1jfaA1 MET 221 HE3 0.01 -0.01 -0.13 -0.04 2.10 1.93 1jfaA1 VAL 222 H -0.09 0.45 -0.15 -0.55 8.24 7.89 1jfaA1 VAL 222 HA 0.09 0.09 0.43 -0.75 4.13 3.99 1jfaA1 VAL 222 HB -0.03 -0.07 0.01 -0.04 2.12 1.98 1jfaA1 VAL 222 HG13 -0.04 0.05 0.07 -0.04 0.97 1.01 1jfaA1 VAL 222 HG23 -0.48 0.04 0.05 -0.04 0.95 0.51 1jfaA1 TRP 223 H -0.13 0.67 -0.07 -0.55 7.97 7.89 1jfaA1 TRP 223 HA -0.03 -0.06 0.45 -0.75 4.62 4.22 1jfaA1 TRP 223 HB2 -0.12 0.19 0.15 -0.04 3.23 3.40 1jfaA1 TRP 223 HB3 -0.10 -0.07 0.00 -0.04 3.23 3.02 1jfaA1 TRP 223 HD1 0.02 -0.07 -0.05 -0.04 7.22 7.08 1jfaA1 TRP 223 HE1 0.08 -0.05 -0.05 -0.04 10.20 10.14 1jfaA1 TRP 223 HE3 0.02 0.05 -0.28 -0.04 7.59 7.34 1jfaA1 TRP 223 HZ2 0.08 -0.03 -0.03 -0.04 7.44 7.41 1jfaA1 TRP 223 HZ3 0.03 0.03 -0.06 -0.04 7.13 7.09 1jfaA1 TRP 223 HH2 0.05 -0.00 -0.03 -0.04 7.19 7.17 1jfaA1 VAL 224 H -0.20 0.81 -0.09 -0.55 8.24 8.21 1jfaA1 VAL 224 HA -0.30 -0.04 0.41 -0.75 4.13 3.45 1jfaA1 VAL 224 HB -0.56 0.17 0.10 -0.04 2.12 1.78 1jfaA1 VAL 224 HG13 -0.41 -0.01 -0.15 -0.04 0.97 0.35 1jfaA1 VAL 224 HG23 -1.81 0.00 0.02 -0.04 0.95 -0.88 1jfaA1 ASN 225 H 0.08 0.48 -0.27 -0.55 8.53 8.27 1jfaA1 ASN 225 HA -0.23 0.03 0.45 -0.75 4.76 4.25 1jfaA1 ASN 225 HB2 0.47 0.07 0.11 -0.04 2.88 3.49 1jfaA1 ASN 225 HB3 0.22 0.11 0.19 -0.04 2.79 3.26 1jfaA1 ASN 225 HD21 0.47 -0.02 -0.02 -0.04 7.03 7.42 1jfaA1 ASN 225 HD22 0.66 0.02 0.02 -0.04 7.74 8.40 1jfaA1 ASP 226 H 0.11 0.56 -0.11 -0.55 8.40 8.41 1jfaA1 ASP 226 HA 0.14 0.01 0.43 -0.75 4.63 4.46 1jfaA1 ASP 226 HB2 0.18 0.15 0.20 -0.04 2.71 3.20 1jfaA1 ASP 226 HB3 0.14 -0.13 -0.01 -0.04 2.70 2.66 1jfaA1 LEU 227 H 0.01 0.63 -0.14 -0.55 8.37 8.32 1jfaA1 LEU 227 HA 0.11 -0.02 0.45 -0.75 4.35 4.13 1jfaA1 LEU 227 HB2 -0.07 -0.00 0.07 -0.04 1.64 1.59 1jfaA1 LEU 227 HB3 -0.10 0.14 0.15 -0.04 1.64 1.79 1jfaA1 LEU 227 HG -0.03 0.02 -0.20 -0.04 1.64 1.39 1jfaA1 LEU 227 HD13 -0.09 -0.03 0.01 -0.04 0.93 0.78 1jfaA1 LEU 227 HD23 -0.21 -0.01 -0.08 -0.04 0.89 0.55 1jfaA1 MET 228 H -0.15 0.66 -0.03 -0.55 8.47 8.40 1jfaA1 MET 228 HA 0.16 -0.00 0.42 -0.75 4.52 4.34 1jfaA1 MET 228 HB2 -0.75 0.09 0.12 -0.04 2.15 1.57 1jfaA1 MET 228 HB3 -0.39 -0.03 0.04 -0.04 2.03 1.61 1jfaA1 MET 228 HG2 -0.42 0.20 0.13 -0.04 2.63 2.50 1jfaA1 MET 228 HG3 -0.96 0.00 0.01 -0.04 2.56 1.57 1jfaA1 MET 228 HE3 -0.16 0.01 0.01 -0.04 2.10 1.92 1jfaA1 SER 229 H 0.08 0.44 -0.40 -0.55 8.46 8.04 1jfaA1 SER 229 HA 0.30 0.06 0.56 -0.75 4.49 4.66 1jfaA1 SER 229 HB2 0.18 0.09 0.12 -0.04 3.95 4.30 1jfaA1 SER 229 HB3 0.19 -0.11 0.04 -0.04 3.93 4.01 1jfaA1 PHE 230 H 0.32 0.38 -0.35 -0.55 8.34 8.14 1jfaA1 PHE 230 HA 0.14 -0.03 0.26 -0.75 4.62 4.23 1jfaA1 PHE 230 HB2 0.15 0.07 0.19 -0.04 3.15 3.52 1jfaA1 PHE 230 HB3 0.18 0.08 0.09 -0.04 3.06 3.37 1jfaA1 PHE 230 HD2 0.15 -0.01 -0.08 -0.04 7.28 7.30 1jfaA1 PHE 230 HE2 -0.02 -0.04 -0.06 -0.04 7.38 7.22 1jfaA1 PHE 230 HZ 0.33 0.00 -0.06 -0.04 7.32 7.55 1jfaA1 TYR 231 H 0.10 0.27 -0.38 -0.55 8.29 7.72 1jfaA1 TYR 231 HA -0.80 0.00 0.42 -0.75 4.56 3.42 1jfaA1 TYR 231 HB2 -0.77 -0.05 0.04 -0.04 3.06 2.24 1jfaA1 TYR 231 HB3 -0.28 0.17 0.08 -0.04 2.98 2.90 1jfaA1 TYR 231 HD2 -1.54 0.09 -0.08 -0.04 7.15 5.58 1jfaA1 TYR 231 HE2 -0.39 0.01 -0.01 -0.04 6.85 6.42 1jfaA1 LYS 232 H -0.03 0.25 -0.04 -0.55 8.42 8.05 1jfaA1 LYS 232 HA -0.39 0.03 0.40 -0.75 4.32 3.61 1jfaA1 LYS 232 HB2 -0.12 -0.00 0.10 -0.04 1.87 1.81 1jfaA1 LYS 232 HB3 -0.01 0.07 0.16 -0.04 1.79 1.97 1jfaA1 LYS 232 HG2 0.05 0.12 0.14 -0.04 1.46 1.73 1jfaA1 LYS 232 HG3 -0.05 -0.04 -0.30 -0.04 1.46 1.02 1jfaA1 LYS 232 HD2 -0.13 0.04 0.02 -0.04 1.69 1.57 1jfaA1 LYS 232 HD3 -0.12 -0.01 -0.02 -0.04 1.68 1.49 1jfaA1 LYS 232 HE2 -0.13 -0.03 -0.05 -0.04 2.99 2.74 1jfaA1 LYS 232 HE3 0.08 -0.02 -0.01 -0.04 2.99 3.00 1jfaA1 GLU 233 H -0.08 0.52 -0.21 -0.55 8.60 8.28 1jfaA1 GLU 233 HA -0.09 0.07 0.59 -0.75 4.29 4.11 1jfaA1 GLU 233 HB2 -0.00 0.03 -0.06 -0.04 2.09 2.01 1jfaA1 GLU 233 HB3 -0.02 0.01 0.06 -0.04 1.99 2.00 1jfaA1 GLU 233 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.26 1jfaA1 GLU 233 HG3 0.02 0.04 -0.04 -0.04 2.34 2.32 1jfaA1 PHE 234 H -0.19 0.34 -0.50 -0.55 8.34 7.43 1jfaA1 PHE 234 HA -0.33 0.01 0.30 -0.75 4.62 3.86 1jfaA1 PHE 234 HB2 -0.43 0.16 0.17 -0.04 3.15 3.01 1jfaA1 PHE 234 HB3 -0.36 -0.03 0.08 -0.04 3.06 2.72 1jfaA1 PHE 234 HD2 -0.35 0.02 -0.14 -0.04 7.28 6.77 1jfaA1 PHE 234 HE2 0.14 0.00 -0.41 -0.04 7.38 7.07 1jfaA1 PHE 234 HZ 0.10 -0.04 -0.53 -0.04 7.32 6.80 1jfaA1 ASP 235 H -0.12 0.20 -0.15 -0.55 8.40 7.78 1jfaA1 ASP 235 HA -0.21 0.24 0.84 -0.75 4.63 4.75 1jfaA1 ASP 235 HB2 -0.08 0.01 0.06 -0.04 2.71 2.67 1jfaA1 ASP 235 HB3 -0.07 -0.05 0.19 -0.04 2.70 2.73 1jfaA1 ASP 236 H -0.14 0.34 -0.53 -0.55 8.40 7.53 1jfaA1 ASP 236 HA -0.08 0.09 0.82 -0.75 4.63 4.70 1jfaA1 ASP 236 HB2 -0.10 0.16 0.10 -0.04 2.71 2.83 1jfaA1 ASP 236 HB3 -0.08 0.11 0.23 -0.04 2.70 2.91 1jfaA1 GLU 237 H -0.07 0.26 0.13 -0.55 8.60 8.38 1jfaA1 GLU 237 HA -0.06 0.15 0.23 -0.75 4.29 3.85 1jfaA1 GLU 237 HB2 -0.04 -0.04 0.04 -0.04 2.09 2.01 1jfaA1 GLU 237 HB3 -0.04 0.00 0.08 -0.04 1.99 1.99 1jfaA1 GLU 237 HG2 -0.06 0.04 -0.03 -0.04 2.34 2.24 1jfaA1 GLU 237 HG3 -0.06 0.11 0.07 -0.04 2.34 2.42 1jfaA1 ARG 238 H -0.05 -0.04 -0.54 -0.55 8.46 7.28 1jfaA1 ARG 238 HA -0.03 0.11 0.55 -0.75 4.34 4.22 1jfaA1 ARG 238 HB2 -0.04 -0.06 0.04 -0.04 1.90 1.80 1jfaA1 ARG 238 HB3 -0.03 0.04 -0.11 -0.04 1.80 1.66 1jfaA1 ARG 238 HG2 -0.03 0.03 0.02 -0.04 1.67 1.65 1jfaA1 ARG 238 HG3 -0.03 -0.04 -0.03 -0.04 1.67 1.52 1jfaA1 ARG 238 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 1jfaA1 ARG 238 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 1jfaA1 ASP 239 H -0.04 0.14 -0.11 -0.55 8.40 7.85 1jfaA1 ASP 239 HA -0.01 0.03 0.59 -0.75 4.63 4.49 1jfaA1 ASP 239 HB2 -0.02 -0.05 0.09 -0.04 2.71 2.69 1jfaA1 ASP 239 HB3 -0.03 0.09 0.21 -0.04 2.70 2.93 1jfaA1 GLN 240 H -0.00 0.24 0.18 -0.55 8.47 8.35 1jfaA1 GLN 240 HA -0.01 0.17 0.57 -0.75 4.36 4.34 1jfaA1 GLN 240 HB2 0.01 0.00 0.08 -0.04 2.15 2.20 1jfaA1 GLN 240 HB3 0.01 -0.05 0.01 -0.04 2.02 1.94 1jfaA1 GLN 240 HG2 -0.01 -0.04 -0.03 -0.04 2.40 2.28 1jfaA1 GLN 240 HG3 -0.01 0.15 -0.19 -0.04 2.39 2.30 1jfaA1 GLN 240 HE21 0.00 -0.04 0.03 -0.04 6.97 6.92 1jfaA1 GLN 240 HE22 -0.00 -0.04 0.02 -0.04 7.69 7.63 1jfaA1 ILE 241 H 0.02 0.13 -0.03 -0.55 8.25 7.82 1jfaA1 ILE 241 HA 0.02 0.21 1.00 -0.75 4.18 4.66 1jfaA1 ILE 241 HB 0.04 -0.02 -0.11 -0.04 1.89 1.77 1jfaA1 ILE 241 HG12 0.03 -0.02 0.04 -0.04 1.49 1.50 1jfaA1 ILE 241 HG13 0.03 0.00 -0.06 -0.04 1.21 1.14 1jfaA1 ILE 241 HG23 0.04 -0.01 -0.45 -0.04 0.93 0.48 1jfaA1 ILE 241 HD13 0.06 -0.00 -0.02 -0.04 0.88 0.88 1jfaA1 SER 242 H 0.02 0.34 0.15 -0.55 8.46 8.42 1jfaA1 SER 242 HA 0.03 0.16 0.37 -0.75 4.49 4.30 1jfaA1 SER 242 HB2 0.08 -0.05 0.09 -0.04 3.95 4.03 1jfaA1 SER 242 HB3 0.05 0.33 -0.09 -0.04 3.93 4.18 1jfaA1 LEU 243 H 0.02 0.26 0.10 -0.55 8.37 8.20 1jfaA1 LEU 243 HA -0.18 0.11 0.35 -0.75 4.35 3.88 1jfaA1 LEU 243 HB2 0.00 0.08 0.09 -0.04 1.64 1.77 1jfaA1 LEU 243 HB3 0.03 -0.01 0.10 -0.04 1.64 1.71 1jfaA1 LEU 243 HG -0.50 -0.01 -0.23 -0.04 1.64 0.86 1jfaA1 LEU 243 HD13 -0.23 -0.00 -0.11 -0.04 0.93 0.54 1jfaA1 LEU 243 HD23 0.33 0.02 -0.06 -0.04 0.89 1.13 1jfaA1 VAL 244 H 0.06 0.15 -0.15 -0.55 8.24 7.75 1jfaA1 VAL 244 HA 0.20 0.08 0.38 -0.75 4.13 4.03 1jfaA1 VAL 244 HB 0.23 0.05 0.01 -0.04 2.12 2.36 1jfaA1 VAL 244 HG13 0.21 0.00 -0.20 -0.04 0.97 0.94 1jfaA1 VAL 244 HG23 0.10 0.02 -0.06 -0.04 0.95 0.96 1jfaA1 LYS 245 H 0.08 0.09 -0.25 -0.55 8.42 7.78 1jfaA1 LYS 245 HA 0.08 0.06 0.37 -0.75 4.32 4.08 1jfaA1 LYS 245 HB2 0.03 -0.11 0.00 -0.04 1.87 1.75 1jfaA1 LYS 245 HB3 0.03 0.14 0.03 -0.04 1.79 1.95 1jfaA1 LYS 245 HG2 0.05 -0.02 -0.04 -0.04 1.46 1.41 1jfaA1 LYS 245 HG3 0.07 -0.11 -0.11 -0.04 1.46 1.27 1jfaA1 LYS 245 HD2 0.01 -0.04 -0.45 -0.04 1.69 1.18 1jfaA1 LYS 245 HD3 -0.00 0.03 -0.04 -0.04 1.68 1.62 1jfaA1 LYS 245 HE2 -0.04 0.17 -0.00 -0.04 2.99 3.07 1jfaA1 LYS 245 HE3 -0.05 -0.08 -0.05 -0.04 2.99 2.77 1jfaA1 ASN 246 H -0.01 0.52 -0.27 -0.55 8.53 8.23 1jfaA1 ASN 246 HA 0.01 0.13 0.61 -0.75 4.76 4.76 1jfaA1 ASN 246 HB2 -0.07 0.01 0.11 -0.04 2.88 2.88 1jfaA1 ASN 246 HB3 0.10 0.06 0.09 -0.04 2.79 3.00 1jfaA1 ASN 246 HD21 0.04 -0.02 -0.14 -0.04 7.03 6.87 1jfaA1 ASN 246 HD22 -0.02 -0.05 -0.13 -0.04 7.74 7.50 1jfaA1 TYR 247 H 0.02 0.43 -0.16 -0.55 8.29 8.02 1jfaA1 TYR 247 HA 0.05 -0.00 0.44 -0.75 4.56 4.29 1jfaA1 TYR 247 HB2 0.03 0.20 0.23 -0.04 3.06 3.48 1jfaA1 TYR 247 HB3 0.00 -0.08 -0.03 -0.04 2.98 2.83 1jfaA1 TYR 247 HD2 0.01 -0.02 0.01 -0.04 7.15 7.12 1jfaA1 TYR 247 HE2 0.01 -0.03 -0.05 -0.04 6.85 6.73 1jfaA1 VAL 248 H 0.15 0.43 -0.26 -0.55 8.24 8.01 1jfaA1 VAL 248 HA 0.08 -0.05 0.30 -0.75 4.13 3.71 1jfaA1 VAL 248 HB 0.07 0.24 0.16 -0.04 2.12 2.55 1jfaA1 VAL 248 HG13 0.05 0.07 -0.08 -0.04 0.97 0.97 1jfaA1 VAL 248 HG23 0.11 0.02 -0.15 -0.04 0.95 0.89 1jfaA1 VAL 249 H 0.05 0.42 -0.08 -0.55 8.24 8.08 1jfaA1 VAL 249 HA 0.03 0.02 0.44 -0.75 4.13 3.87 1jfaA1 VAL 249 HB -0.03 0.11 0.15 -0.04 2.12 2.30 1jfaA1 VAL 249 HG13 -0.06 -0.02 -0.16 -0.04 0.97 0.69 1jfaA1 VAL 249 HG23 -0.00 0.04 0.09 -0.04 0.95 1.04 1jfaA1 SER 250 H 0.07 0.79 -0.02 -0.55 8.46 8.75 1jfaA1 SER 250 HA 0.07 0.11 0.38 -0.75 4.49 4.30 1jfaA1 SER 250 HB2 0.17 0.01 0.08 -0.04 3.95 4.18 1jfaA1 SER 250 HB3 0.18 -0.02 -0.19 -0.04 3.93 3.85 1jfaA1 ASP 251 H 0.13 0.62 0.04 -0.55 8.40 8.64 1jfaA1 ASP 251 HA 0.08 0.04 0.60 -0.75 4.63 4.59 1jfaA1 ASP 251 HB2 0.02 0.19 0.06 -0.04 2.71 2.94 1jfaA1 ASP 251 HB3 -0.15 -0.07 0.05 -0.04 2.70 2.49 1jfaA1 GLU 252 H 0.08 0.22 -0.52 -0.55 8.60 7.83 1jfaA1 GLU 252 HA 0.05 0.21 0.35 -0.75 4.29 4.14 1jfaA1 GLU 252 HB2 0.07 0.10 0.14 -0.04 2.09 2.35 1jfaA1 GLU 252 HB3 0.05 -0.07 0.14 -0.04 1.99 2.07 1jfaA1 GLU 252 HG2 0.07 0.16 -0.04 -0.04 2.34 2.49 1jfaA1 GLU 252 HG3 0.12 -0.02 -0.42 -0.04 2.34 1.98 1jfaA1 ILE 253 H 0.04 0.31 0.10 -0.55 8.25 8.15 1jfaA1 ILE 253 HA 0.02 0.18 0.82 -0.75 4.18 4.44 1jfaA1 ILE 253 HB -0.00 -0.19 0.07 -0.04 1.89 1.73 1jfaA1 ILE 253 HG12 0.03 0.13 -0.29 -0.04 1.49 1.32 1jfaA1 ILE 253 HG13 0.03 0.02 -0.42 -0.04 1.21 0.80 1jfaA1 ILE 253 HG23 -0.04 0.05 -0.33 -0.04 0.93 0.57 1jfaA1 ILE 253 HD13 -0.08 -0.04 -0.27 -0.04 0.88 0.44 1jfaA1 SER 254 H 0.04 0.07 0.15 -0.55 8.46 8.17 1jfaA1 SER 254 HA 0.06 0.25 0.59 -0.75 4.49 4.63 1jfaA1 SER 254 HB2 0.08 0.05 0.16 -0.04 3.95 4.20 1jfaA1 SER 254 HB3 0.05 0.14 0.14 -0.04 3.93 4.22 1jfaA1 LEU 255 H 0.10 0.29 0.19 -0.55 8.37 8.40 1jfaA1 LEU 255 HA 0.13 0.09 0.34 -0.75 4.35 4.16 1jfaA1 LEU 255 HB2 0.11 0.09 0.15 -0.04 1.64 1.95 1jfaA1 LEU 255 HB3 0.17 0.07 0.10 -0.04 1.64 1.94 1jfaA1 LEU 255 HG 0.39 -0.08 -0.11 -0.04 1.64 1.79 1jfaA1 LEU 255 HD13 0.25 -0.01 -0.02 -0.04 0.93 1.11 1jfaA1 LEU 255 HD23 0.12 0.06 -0.02 -0.04 0.89 1.02 1jfaA1 HIS 256 H 0.20 0.05 -0.34 -0.55 8.41 7.78 1jfaA1 HIS 256 HA 0.10 0.14 0.46 -0.75 4.63 4.58 1jfaA1 HIS 256 HB2 0.07 0.08 0.07 -0.04 3.26 3.45 1jfaA1 HIS 256 HB3 0.04 -0.06 0.07 -0.04 3.20 3.20 1jfaA1 HIS 256 HD2 -0.03 0.01 -0.12 -0.04 6.97 6.79 1jfaA1 HIS 256 HE1 -0.04 -0.04 -0.01 -0.04 7.75 7.62 1jfaA1 GLU 257 H 0.10 0.07 -0.09 -0.55 8.60 8.13 1jfaA1 GLU 257 HA -0.06 0.05 0.39 -0.75 4.29 3.91 1jfaA1 GLU 257 HB2 -0.00 0.08 0.09 -0.04 2.09 2.22 1jfaA1 GLU 257 HB3 -0.04 0.06 0.03 -0.04 1.99 2.00 1jfaA1 GLU 257 HG2 0.03 0.04 0.06 -0.04 2.34 2.44 1jfaA1 GLU 257 HG3 0.07 -0.10 0.13 -0.04 2.34 2.39 1jfaA1 ALA 258 H 0.01 0.59 -0.34 -0.55 8.40 8.12 1jfaA1 ALA 258 HA -0.10 0.02 0.34 -0.75 4.34 3.84 1jfaA1 ALA 258 HB3 0.13 0.05 -0.00 -0.04 1.41 1.55 1jfaA1 LEU 259 H -0.07 0.47 -0.21 -0.55 8.37 8.01 1jfaA1 LEU 259 HA -0.26 -0.01 0.42 -0.75 4.35 3.75 1jfaA1 LEU 259 HB2 -0.43 0.05 0.12 -0.04 1.64 1.34 1jfaA1 LEU 259 HB3 -0.22 0.11 0.19 -0.04 1.64 1.68 1jfaA1 LEU 259 HG -0.58 -0.04 -0.21 -0.04 1.64 0.77 1jfaA1 LEU 259 HD13 -0.88 -0.01 0.04 -0.04 0.93 0.04 1jfaA1 LEU 259 HD23 -0.41 -0.00 -0.02 -0.04 0.89 0.41 1jfaA1 GLU 260 H -0.17 0.45 -0.33 -0.55 8.60 8.00 1jfaA1 GLU 260 HA 0.00 0.00 0.44 -0.75 4.29 3.98 1jfaA1 GLU 260 HB2 -0.13 0.17 0.22 -0.04 2.09 2.30 1jfaA1 GLU 260 HB3 -0.09 -0.03 -0.05 -0.04 1.99 1.77 1jfaA1 GLU 260 HG2 -0.06 -0.04 0.01 -0.04 2.34 2.21 1jfaA1 GLU 260 HG3 -0.34 0.06 -0.04 -0.04 2.34 1.97 1jfaA1 LYS 261 H -0.18 0.60 -0.06 -0.55 8.42 8.21 1jfaA1 LYS 261 HA -0.22 -0.00 0.38 -0.75 4.32 3.72 1jfaA1 LYS 261 HB2 -0.32 0.05 0.13 -0.04 1.87 1.69 1jfaA1 LYS 261 HB3 -0.42 0.16 0.20 -0.04 1.79 1.69 1jfaA1 LYS 261 HG2 -0.48 -0.02 -0.15 -0.04 1.46 0.77 1jfaA1 LYS 261 HG3 -0.32 -0.03 0.02 -0.04 1.46 1.09 1jfaA1 LYS 261 HD2 -0.45 0.01 -0.01 -0.04 1.69 1.19 1jfaA1 LYS 261 HD3 -1.36 0.00 -0.00 -0.04 1.68 0.28 1jfaA1 LYS 261 HE2 -0.34 0.03 -0.01 -0.04 2.99 2.62 1jfaA1 LYS 261 HE3 -0.49 -0.02 -0.04 -0.04 2.99 2.40 1jfaA1 LEU 262 H -0.18 0.54 -0.12 -0.55 8.37 8.06 1jfaA1 LEU 262 HA -0.35 -0.02 0.31 -0.75 4.35 3.54 1jfaA1 LEU 262 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.64 1jfaA1 LEU 262 HB3 -0.18 0.12 0.12 -0.04 1.64 1.66 1jfaA1 LEU 262 HG -0.16 0.02 -0.28 -0.04 1.64 1.18 1jfaA1 LEU 262 HD13 -0.09 0.01 0.05 -0.04 0.93 0.85 1jfaA1 LEU 262 HD23 -0.04 -0.02 -0.14 -0.04 0.89 0.65 1jfaA1 THR 263 H -0.24 0.55 -0.21 -0.55 8.28 7.83 1jfaA1 THR 263 HA -0.22 0.00 0.42 -0.75 4.39 3.84 1jfaA1 THR 263 HB -0.18 -0.08 0.06 -0.04 4.32 4.08 1jfaA1 THR 263 HG23 -0.43 0.05 0.06 -0.04 1.22 0.86 1jfaA1 GLN 264 H -0.18 0.69 -0.07 -0.55 8.47 8.36 1jfaA1 GLN 264 HA -0.11 -0.02 0.46 -0.75 4.36 3.93 1jfaA1 GLN 264 HB2 -0.16 0.16 0.19 -0.04 2.15 2.29 1jfaA1 GLN 264 HB3 -0.11 -0.06 0.02 -0.04 2.02 1.84 1jfaA1 GLN 264 HG2 -0.07 -0.05 0.03 -0.04 2.40 2.27 1jfaA1 GLN 264 HG3 -0.08 0.02 0.05 -0.04 2.39 2.34 1jfaA1 GLN 264 HE21 -0.08 -0.04 -0.09 -0.04 6.97 6.72 1jfaA1 GLN 264 HE22 -0.06 -0.01 -0.07 -0.04 7.69 7.51 1jfaA1 ASP 265 H -0.37 0.60 -0.10 -0.55 8.40 7.98 1jfaA1 ASP 265 HA -0.29 0.01 0.45 -0.75 4.63 4.05 1jfaA1 ASP 265 HB2 -1.28 0.12 0.12 -0.04 2.71 1.63 1jfaA1 ASP 265 HB3 -2.46 -0.05 -0.01 -0.04 2.70 0.14 1jfaA1 THR 266 H -0.35 0.63 -0.07 -0.55 8.28 7.94 1jfaA1 THR 266 HA 0.09 0.02 0.37 -0.75 4.39 4.13 1jfaA1 THR 266 HB -0.17 0.05 0.13 -0.04 4.32 4.28 1jfaA1 THR 266 HG23 -0.19 -0.01 -0.14 -0.04 1.22 0.84 1jfaA1 LEU 267 H -0.14 0.67 -0.07 -0.55 8.37 8.28 1jfaA1 LEU 267 HA -0.22 0.06 0.47 -0.75 4.35 3.91 1jfaA1 LEU 267 HB2 -0.18 0.08 0.16 -0.04 1.64 1.66 1jfaA1 LEU 267 HB3 -0.52 -0.05 0.00 -0.04 1.64 1.03 1jfaA1 LEU 267 HG -0.19 0.08 0.08 -0.04 1.64 1.57 1jfaA1 LEU 267 HD13 -0.13 -0.03 -0.02 -0.04 0.93 0.71 1jfaA1 LEU 267 HD23 -0.38 0.01 -0.07 -0.04 0.89 0.41 1jfaA1 HIS 268 H 0.04 0.58 -0.10 -0.55 8.41 8.38 1jfaA1 HIS 268 HA 0.03 -0.01 0.42 -0.75 4.63 4.32 1jfaA1 HIS 268 HB2 -0.02 0.04 0.15 -0.04 3.26 3.39 1jfaA1 HIS 268 HB3 -0.00 0.08 0.15 -0.04 3.20 3.38 1jfaA1 HIS 268 HD2 0.02 -0.00 -0.03 -0.04 6.97 6.91 1jfaA1 HIS 268 HE1 0.06 -0.01 -0.02 -0.04 7.75 7.74 1jfaA1 SER 269 H 0.16 0.57 -0.29 -0.55 8.46 8.36 1jfaA1 SER 269 HA 0.13 -0.02 0.36 -0.75 4.49 4.21 1jfaA1 SER 269 HB2 0.59 0.01 0.06 -0.04 3.95 4.58 1jfaA1 SER 269 HB3 0.45 0.14 0.14 -0.04 3.93 4.62 1jfaA1 SER 270 H 0.29 0.45 -0.26 -0.55 8.46 8.39 1jfaA1 SER 270 HA 0.29 0.01 0.40 -0.75 4.49 4.44 1jfaA1 SER 270 HB2 0.16 0.06 0.17 -0.04 3.95 4.31 1jfaA1 SER 270 HB3 0.37 -0.00 -0.06 -0.04 3.93 4.19 1jfaA1 LYS 271 H 0.20 0.64 0.00 -0.55 8.42 8.71 1jfaA1 LYS 271 HA 0.31 0.06 0.42 -0.75 4.32 4.36 1jfaA1 LYS 271 HB2 0.40 0.07 0.16 -0.04 1.87 2.46 1jfaA1 LYS 271 HB3 0.30 0.06 0.15 -0.04 1.79 2.26 1jfaA1 LYS 271 HG2 0.20 -0.04 -0.06 -0.04 1.46 1.53 1jfaA1 LYS 271 HG3 0.28 0.00 0.08 -0.04 1.46 1.78 1jfaA1 LYS 271 HD2 0.47 -0.01 0.00 -0.04 1.69 2.11 1jfaA1 LYS 271 HD3 0.22 -0.01 -0.00 -0.04 1.68 1.85 1jfaA1 LYS 271 HE2 0.11 -0.01 -0.02 -0.04 2.99 3.03 1jfaA1 LYS 271 HE3 0.10 0.00 0.00 -0.04 2.99 3.06 1jfaA1 GLN 272 H 0.17 0.61 -0.23 -0.55 8.47 8.47 1jfaA1 GLN 272 HA 0.10 -0.03 0.45 -0.75 4.36 4.13 1jfaA1 GLN 272 HB2 0.03 0.14 0.08 -0.04 2.15 2.36 1jfaA1 GLN 272 HB3 0.03 -0.08 0.02 -0.04 2.02 1.95 1jfaA1 GLN 272 HG2 0.16 0.19 0.06 -0.04 2.40 2.76 1jfaA1 GLN 272 HG3 -0.03 -0.06 -0.01 -0.04 2.39 2.25 1jfaA1 GLN 272 HE21 0.08 -0.01 -0.02 -0.04 6.97 6.97 1jfaA1 GLN 272 HE22 0.05 -0.00 0.01 -0.04 7.69 7.72 1jfaA1 MET 273 H 0.12 0.48 -0.26 -0.55 8.47 8.26 1jfaA1 MET 273 HA 0.16 -0.04 0.45 -0.75 4.52 4.33 1jfaA1 MET 273 HB2 -0.01 0.07 0.13 -0.04 2.15 2.29 1jfaA1 MET 273 HB3 -0.05 0.18 0.17 -0.04 2.03 2.29 1jfaA1 MET 273 HG2 -0.38 0.01 -0.05 -0.04 2.63 2.17 1jfaA1 MET 273 HG3 -0.03 -0.03 -0.15 -0.04 2.56 2.31 1jfaA1 MET 273 HE3 -0.10 -0.01 -0.19 -0.04 2.10 1.77 1jfaA1 VAL 274 H 0.09 0.52 -0.12 -0.55 8.24 8.18 1jfaA1 VAL 274 HA 0.08 0.02 0.49 -0.75 4.13 3.97 1jfaA1 VAL 274 HB 0.10 0.11 0.21 -0.04 2.12 2.51 1jfaA1 VAL 274 HG13 0.06 -0.02 -0.09 -0.04 0.97 0.88 1jfaA1 VAL 274 HG23 0.08 0.09 0.08 -0.04 0.95 1.16 1jfaA1 ALA 275 H 0.08 0.58 0.05 -0.55 8.40 8.56 1jfaA1 ALA 275 HA 0.03 -0.01 0.32 -0.75 4.34 3.92 1jfaA1 ALA 275 HB3 0.04 -0.00 0.09 -0.04 1.41 1.50 1jfaA1 VAL 276 H -0.03 0.45 -0.42 -0.55 8.24 7.69 1jfaA1 VAL 276 HA -0.16 0.06 0.54 -0.75 4.13 3.81 1jfaA1 VAL 276 HB -0.38 0.12 0.11 -0.04 2.12 1.94 1jfaA1 VAL 276 HG13 -0.84 -0.04 -0.15 -0.04 0.97 -0.10 1jfaA1 VAL 276 HG23 -0.13 -0.00 0.01 -0.04 0.95 0.80 1jfaA1 PHE 277 H 0.05 0.49 -0.02 -0.55 8.34 8.31 1jfaA1 PHE 277 HA -0.01 0.12 0.87 -0.75 4.62 4.84 1jfaA1 PHE 277 HB2 -0.03 0.21 0.09 -0.04 3.15 3.39 1jfaA1 PHE 277 HB3 -0.01 -0.10 0.04 -0.04 3.06 2.95 1jfaA1 PHE 277 HD2 -0.04 0.10 0.04 -0.04 7.28 7.33 1jfaA1 PHE 277 HE2 -0.08 -0.03 -0.02 -0.04 7.38 7.21 1jfaA1 PHE 277 HZ -0.07 -0.08 -0.28 -0.04 7.32 6.85 1jfaA1 SER 278 H 0.07 0.62 -0.03 -0.55 8.46 8.58 1jfaA1 SER 278 HA 0.07 0.03 0.39 -0.75 4.49 4.23 1jfaA1 SER 278 HB2 0.03 0.00 0.05 -0.04 3.95 4.00 1jfaA1 SER 278 HB3 0.04 -0.05 -0.02 -0.04 3.93 3.86 1jfaA1 ASP 279 H 0.02 0.18 -0.30 -0.55 8.40 7.75 1jfaA1 ASP 279 HA 0.03 0.18 0.74 -0.75 4.63 4.83 1jfaA1 ASP 279 HB2 0.01 -0.05 0.17 -0.04 2.71 2.80 1jfaA1 ASP 279 HB3 0.01 -0.02 0.02 -0.04 2.70 2.66 1jfaA1 LYS 280 H 0.07 0.49 -0.50 -0.55 8.42 7.93 1jfaA1 LYS 280 HA 0.03 0.14 0.85 -0.75 4.32 4.58 1jfaA1 LYS 280 HB2 0.15 0.14 0.12 -0.04 1.87 2.24 1jfaA1 LYS 280 HB3 0.12 -0.17 0.15 -0.04 1.79 1.85 1jfaA1 LYS 280 HG2 -0.04 -0.03 0.03 -0.04 1.46 1.37 1jfaA1 LYS 280 HG3 -0.01 -0.08 0.07 -0.04 1.46 1.40 1jfaA1 LYS 280 HD2 -0.02 -0.08 -0.63 -0.04 1.69 0.92 1jfaA1 LYS 280 HD3 -0.10 0.56 0.11 -0.04 1.68 2.22 1jfaA1 LYS 280 HE2 -0.05 -0.07 -0.02 -0.04 2.99 2.81 1jfaA1 LYS 280 HE3 -0.08 0.01 -0.00 -0.04 2.99 2.88 1jfaA1 ASP 281 H 0.05 0.06 0.15 -0.55 8.40 8.11 1jfaA1 ASP 281 HA 0.04 0.12 0.41 -0.75 4.63 4.45 1jfaA1 ASP 281 HB2 0.04 0.06 0.20 -0.04 2.71 2.97 1jfaA1 ASP 281 HB3 0.07 -0.07 0.18 -0.04 2.70 2.84 1jfaA1 PRO 282 HA 0.06 0.19 0.50 -0.51 4.44 4.68 1jfaA1 PRO 282 HB2 0.03 0.02 0.03 -0.04 2.28 2.32 1jfaA1 PRO 282 HB3 0.03 0.11 0.15 -0.04 2.02 2.27 1jfaA1 PRO 282 HG2 0.03 -0.06 0.13 -0.04 2.03 2.08 1jfaA1 PRO 282 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 1jfaA1 PRO 282 HD2 0.04 -0.00 0.26 -0.04 3.68 3.93 1jfaA1 PRO 282 HD3 0.03 0.25 0.17 -0.04 3.65 4.06 1jfaA1 GLN 283 H 0.08 0.09 -0.16 -0.55 8.47 7.93 1jfaA1 GLN 283 HA 0.09 0.12 0.46 -0.75 4.36 4.28 1jfaA1 GLN 283 HB2 0.04 -0.04 0.12 -0.04 2.15 2.23 1jfaA1 GLN 283 HB3 0.22 0.02 -0.04 -0.04 2.02 2.17 1jfaA1 GLN 283 HG2 -0.03 0.01 0.08 -0.04 2.40 2.42 1jfaA1 GLN 283 HG3 -0.07 -0.00 0.05 -0.04 2.39 2.33 1jfaA1 GLN 283 HE21 -0.83 0.11 0.04 -0.04 6.97 6.25 1jfaA1 GLN 283 HE22 -0.36 -0.03 0.01 -0.04 7.69 7.27 1jfaA1 VAL 284 H 0.21 0.08 -0.26 -0.55 8.24 7.73 1jfaA1 VAL 284 HA 0.53 0.06 0.39 -0.75 4.13 4.36 1jfaA1 VAL 284 HB 0.10 0.25 0.13 -0.04 2.12 2.56 1jfaA1 VAL 284 HG13 -0.14 0.00 -0.16 -0.04 0.97 0.63 1jfaA1 VAL 284 HG23 -0.04 -0.04 0.03 -0.04 0.95 0.85 1jfaA1 MET 285 H 0.11 0.56 -0.05 -0.55 8.47 8.53 1jfaA1 MET 285 HA 0.01 -0.01 0.29 -0.75 4.52 4.06 1jfaA1 MET 285 HB2 0.10 0.23 0.05 -0.04 2.15 2.49 1jfaA1 MET 285 HB3 0.06 0.03 0.07 -0.04 2.03 2.15 1jfaA1 MET 285 HG2 0.05 0.09 0.01 -0.04 2.63 2.74 1jfaA1 MET 285 HG3 0.02 -0.05 -0.18 -0.04 2.56 2.32 1jfaA1 MET 285 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 1jfaA1 ASP 286 H 0.08 0.32 -0.58 -0.55 8.40 7.67 1jfaA1 ASP 286 HA -0.02 0.04 0.50 -0.75 4.63 4.40 1jfaA1 ASP 286 HB2 0.03 0.14 0.16 -0.04 2.71 3.00 1jfaA1 ASP 286 HB3 0.06 0.10 0.18 -0.04 2.70 3.01 1jfaA1 THR 287 H 0.10 0.52 0.05 -0.55 8.28 8.40 1jfaA1 THR 287 HA -0.12 -0.03 0.44 -0.75 4.39 3.93 1jfaA1 THR 287 HB -0.08 0.08 0.22 -0.04 4.32 4.50 1jfaA1 THR 287 HG23 -0.97 0.03 -0.09 -0.04 1.22 0.14 1jfaA1 ILE 288 H -0.08 0.60 -0.14 -0.55 8.25 8.08 1jfaA1 ILE 288 HA -0.28 0.02 0.40 -0.75 4.18 3.56 1jfaA1 ILE 288 HB -0.18 0.08 0.07 -0.04 1.89 1.82 1jfaA1 ILE 288 HG12 -0.28 -0.03 0.00 -0.04 1.49 1.14 1jfaA1 ILE 288 HG13 0.02 0.05 -0.01 -0.04 1.21 1.23 1jfaA1 ILE 288 HG23 -0.29 -0.00 -0.15 -0.04 0.93 0.44 1jfaA1 ILE 288 HD13 -1.07 -0.02 -0.09 -0.04 0.88 -0.35 1jfaA1 GLU 289 H -0.15 0.57 -0.15 -0.55 8.60 8.32 1jfaA1 GLU 289 HA -0.35 0.03 0.47 -0.75 4.29 3.68 1jfaA1 GLU 289 HB2 -0.12 0.34 0.27 -0.04 2.09 2.54 1jfaA1 GLU 289 HB3 -0.20 -0.04 0.06 -0.04 1.99 1.76 1jfaA1 GLU 289 HG2 -0.40 0.04 0.08 -0.04 2.34 2.02 1jfaA1 GLU 289 HG3 -0.14 -0.04 0.06 -0.04 2.34 2.18 1jfaA1 CYS 290 H -0.16 0.78 0.01 -0.55 8.50 8.59 1jfaA1 CYS 290 HA -0.10 -0.01 0.49 -0.75 4.58 4.21 1jfaA1 CYS 290 HB2 -0.11 0.12 0.19 -0.04 2.97 3.12 1jfaA1 CYS 290 HB3 -0.10 -0.06 0.03 -0.04 2.97 2.81 1jfaA1 PHE 291 H -0.12 0.50 -0.21 -0.55 8.34 7.96 1jfaA1 PHE 291 HA -0.24 0.25 0.65 -0.75 4.62 4.52 1jfaA1 PHE 291 HB2 -0.57 0.06 0.16 -0.04 3.15 2.75 1jfaA1 PHE 291 HB3 -0.44 0.07 0.17 -0.04 3.06 2.83 1jfaA1 PHE 291 HD2 -0.75 0.06 -0.17 -0.04 7.28 6.38 1jfaA1 PHE 291 HE2 -0.71 -0.03 -0.09 -0.04 7.38 6.51 1jfaA1 PHE 291 HZ -0.86 -0.02 -0.06 -0.04 7.32 6.33 1jfaA1 MET 292 H -0.23 0.50 -0.11 -0.55 8.47 8.08 1jfaA1 MET 292 HA -0.18 -0.02 0.43 -0.75 4.52 3.99 1jfaA1 MET 292 HB2 -0.40 0.18 0.21 -0.04 2.15 2.09 1jfaA1 MET 292 HB3 -0.29 -0.06 -0.02 -0.04 2.03 1.61 1jfaA1 MET 292 HG2 -2.15 -0.10 0.01 -0.04 2.63 0.35 1jfaA1 MET 292 HG3 -0.64 0.20 0.09 -0.04 2.56 2.17 1jfaA1 MET 292 HE3 -0.30 0.01 -0.09 -0.04 2.10 1.67 1jfaA1 HIS 293 H -0.13 0.65 -0.03 -0.55 8.41 8.36 1jfaA1 HIS 293 HA 0.35 -0.02 0.46 -0.75 4.63 4.67 1jfaA1 HIS 293 HB2 0.04 0.07 0.17 -0.04 3.26 3.50 1jfaA1 HIS 293 HB3 0.09 -0.06 0.05 -0.04 3.20 3.23 1jfaA1 HIS 293 HD2 0.23 -0.12 -0.18 -0.04 6.97 6.86 1jfaA1 HIS 293 HE1 0.01 0.01 0.02 -0.04 7.75 7.75 1jfaA1 GLY 294 H 0.08 0.74 -0.02 -0.55 8.43 8.69 1jfaA1 GLY 294 HA2 0.20 -0.08 0.42 -0.51 4.01 4.05 1jfaA1 GLY 294 HA3 0.12 0.48 0.43 -0.51 4.01 4.52 1jfaA1 TYR 295 H -0.03 0.71 -0.18 -0.55 8.29 8.24 1jfaA1 TYR 295 HA 0.07 -0.02 0.33 -0.75 4.56 4.19 1jfaA1 TYR 295 HB2 -0.92 0.27 0.17 -0.04 3.06 2.54 1jfaA1 TYR 295 HB3 0.09 0.05 0.07 -0.04 2.98 3.15 1jfaA1 TYR 295 HD2 -0.06 0.02 -0.05 -0.04 7.15 7.01 1jfaA1 TYR 295 HE2 0.08 0.02 -0.01 -0.04 6.85 6.89 1jfaA1 VAL 296 H 0.29 0.50 -0.28 -0.55 8.24 8.20 1jfaA1 VAL 296 HA 0.06 0.01 0.50 -0.75 4.13 3.95 1jfaA1 VAL 296 HB 0.05 0.14 0.15 -0.04 2.12 2.42 1jfaA1 VAL 296 HG13 -0.32 -0.04 -0.13 -0.04 0.97 0.43 1jfaA1 VAL 296 HG23 0.17 0.04 0.01 -0.04 0.95 1.13 1jfaA1 THR 297 H 0.25 0.72 -0.06 -0.55 8.28 8.64 1jfaA1 THR 297 HA 0.12 -0.06 0.36 -0.75 4.39 4.05 1jfaA1 THR 297 HB 0.28 0.18 0.15 -0.04 4.32 4.89 1jfaA1 THR 297 HG23 0.12 -0.04 -0.07 -0.04 1.22 1.18 1jfaA1 TRP 298 H 0.38 0.71 -0.20 -0.55 7.97 8.31 1jfaA1 TRP 298 HA 0.05 -0.01 0.32 -0.75 4.62 4.23 1jfaA1 TRP 298 HB2 0.04 0.07 -0.00 -0.04 3.23 3.29 1jfaA1 TRP 298 HB3 -0.15 0.15 0.09 -0.04 3.23 3.28 1jfaA1 TRP 298 HD1 -0.25 -0.01 -0.16 -0.04 7.22 6.75 1jfaA1 TRP 298 HE1 -0.04 0.08 0.09 -0.04 10.20 10.29 1jfaA1 TRP 298 HE3 -1.00 0.17 -0.00 -0.04 7.59 6.72 1jfaA1 TRP 298 HZ2 0.05 -0.04 -0.08 -0.04 7.44 7.33 1jfaA1 TRP 298 HZ3 -0.68 -0.00 -0.03 -0.04 7.13 6.37 1jfaA1 TRP 298 HH2 0.08 -0.01 -0.05 -0.04 7.19 7.16 1jfaA1 HIS 299 H -0.02 0.44 -0.26 -0.55 8.41 8.03 1jfaA1 HIS 299 HA -1.01 -0.02 0.42 -0.75 4.63 3.27 1jfaA1 HIS 299 HB2 -0.30 0.16 0.18 -0.04 3.26 3.26 1jfaA1 HIS 299 HB3 -0.46 -0.07 -0.02 -0.04 3.20 2.60 1jfaA1 HIS 299 HD2 -1.84 -0.04 -0.02 -0.04 6.97 5.03 1jfaA1 HIS 299 HE1 -0.93 -0.02 -0.05 -0.04 7.75 6.71 1jfaA1 LEU 300 H -0.06 0.53 -0.22 -0.55 8.37 8.08 1jfaA1 LEU 300 HA -0.01 -0.04 0.45 -0.75 4.35 3.99 1jfaA1 LEU 300 HB2 -0.13 0.15 0.11 -0.04 1.64 1.72 1jfaA1 LEU 300 HB3 -0.35 -0.10 -0.01 -0.04 1.64 1.14 1jfaA1 LEU 300 HG -0.07 0.10 -0.00 -0.04 1.64 1.62 1jfaA1 LEU 300 HD13 -0.18 -0.02 -0.15 -0.04 0.93 0.54 1jfaA1 LEU 300 HD23 0.07 -0.04 -0.05 -0.04 0.89 0.83 1jfaA1 CYS 301 H -0.08 0.48 -0.22 -0.55 8.50 8.13 1jfaA1 CYS 301 HA -0.11 0.06 0.63 -0.75 4.58 4.41 1jfaA1 CYS 301 HB2 0.08 0.09 -0.01 -0.04 2.97 3.09 1jfaA1 CYS 301 HB3 0.06 -0.03 -0.17 -0.04 2.97 2.79 1jfaA1 ASP 302 H -0.23 0.59 -0.05 -0.55 8.40 8.17 1jfaA1 ASP 302 HA -0.05 0.04 0.64 -0.75 4.63 4.51 1jfaA1 ASP 302 HB2 -0.57 0.18 0.14 -0.04 2.71 2.42 1jfaA1 ASP 302 HB3 -0.32 -0.03 0.14 -0.04 2.70 2.45 1jfaA1 ARG 303 H -0.01 0.20 0.21 -0.55 8.46 8.31 1jfaA1 ARG 303 HA 0.01 0.03 0.34 -0.75 4.34 3.97 1jfaA1 ARG 303 HB2 -0.02 -0.00 0.12 -0.04 1.90 1.96 1jfaA1 ARG 303 HB3 -0.01 0.01 0.04 -0.04 1.80 1.80 1jfaA1 ARG 303 HG2 0.03 0.01 0.06 -0.04 1.67 1.73 1jfaA1 ARG 303 HG3 0.02 0.07 0.12 -0.04 1.67 1.84 1jfaA1 ARG 303 HD2 0.01 -0.00 0.04 -0.04 3.22 3.23 1jfaA1 ARG 303 HD3 0.01 -0.02 0.02 -0.04 3.22 3.20 1jfaA1 ARG 304 H -0.15 0.07 -0.31 -0.55 8.46 7.52 1jfaA1 ARG 304 HA -0.19 0.04 0.34 -0.75 4.34 3.78 1jfaA1 ARG 304 HB2 -0.24 0.00 0.07 -0.04 1.90 1.69 1jfaA1 ARG 304 HB3 -0.59 0.01 0.01 -0.04 1.80 1.19 1jfaA1 ARG 304 HG2 -0.89 0.05 -0.28 -0.04 1.67 0.50 1jfaA1 ARG 304 HG3 -0.31 -0.01 0.01 -0.04 1.67 1.31 1jfaA1 ARG 304 HD2 -0.39 -0.00 -0.04 -0.04 3.22 2.75 1jfaA1 ARG 304 HD3 -0.41 0.02 -0.07 -0.04 3.22 2.73 1jfaA1 TYR 305 H -0.18 0.41 -0.34 -0.55 8.29 7.64 1jfaA1 TYR 305 HA -0.03 0.10 0.63 -0.75 4.56 4.51 1jfaA1 TYR 305 HB2 -0.08 0.26 0.12 -0.04 3.06 3.32 1jfaA1 TYR 305 HB3 0.02 0.02 0.12 -0.04 2.98 3.10 1jfaA1 TYR 305 HD2 -0.25 0.08 0.02 -0.04 7.15 6.97 1jfaA1 TYR 305 HE2 -0.76 0.00 -0.05 -0.04 6.85 5.99 1jfaA1 ARG 306 H 0.03 0.53 -0.25 -0.55 8.46 8.21 1jfaA1 ARG 306 HA 0.09 -0.03 0.34 -0.75 4.34 3.99 1jfaA1 ARG 306 HB2 0.13 0.11 -0.14 -0.04 1.90 1.96 1jfaA1 ARG 306 HB3 0.13 -0.13 0.17 -0.04 1.80 1.92 1jfaA1 ARG 306 HG2 -0.00 -0.07 0.03 -0.04 1.67 1.59 1jfaA1 ARG 306 HG3 -0.03 0.23 -0.17 -0.04 1.67 1.66 1jfaA1 ARG 306 HD2 -0.07 -0.02 -0.01 -0.04 3.22 3.07 1jfaA1 ARG 306 HD3 -0.11 0.05 -0.07 -0.04 3.22 3.06 1jfaA1 LEU 307 H 0.18 0.26 -0.39 -0.55 8.37 7.87 1jfaA1 LEU 307 HA 0.08 0.06 0.44 -0.75 4.35 4.18 1jfaA1 LEU 307 HB2 0.24 0.16 0.05 -0.04 1.64 2.05 1jfaA1 LEU 307 HB3 0.37 -0.08 0.04 -0.04 1.64 1.92 1jfaA1 LEU 307 HG 0.21 0.09 -0.05 -0.04 1.64 1.85 1jfaA1 LEU 307 HD13 0.14 0.01 -0.15 -0.04 0.93 0.89 1jfaA1 LEU 307 HD23 0.24 0.01 0.03 -0.04 0.89 1.13 1jfaA1 SER 308 H 0.20 0.13 -0.33 -0.55 8.46 7.91 1jfaA1 SER 308 HA 0.13 0.07 0.32 -0.75 4.49 4.25 1jfaA1 SER 308 HB2 0.16 0.00 0.00 -0.04 3.95 4.07 1jfaA1 SER 308 HB3 0.23 0.10 0.04 -0.04 3.93 4.26 1jfaA1 GLU 309 H 0.10 0.36 -0.44 -0.55 8.60 8.08 1jfaA1 GLU 309 HA 0.04 0.03 0.36 -0.75 4.29 3.97 1jfaA1 GLU 309 HB2 0.14 0.25 0.12 -0.04 2.09 2.57 1jfaA1 GLU 309 HB3 0.08 -0.03 -0.06 -0.04 1.99 1.94 1jfaA1 GLU 309 HG2 0.07 -0.02 0.01 -0.04 2.34 2.35 1jfaA1 GLU 309 HG3 0.09 -0.08 0.01 -0.04 2.34 2.32 1jfaA1 ILE 310 H -0.16 0.30 -0.14 -0.55 8.25 7.70 1jfaA1 ILE 310 HA -0.17 0.02 0.34 -0.75 4.18 3.62 1jfaA1 ILE 310 HB 0.01 0.17 0.09 -0.04 1.89 2.12 1jfaA1 ILE 310 HG12 -0.74 -0.05 -0.01 -0.04 1.49 0.65 1jfaA1 ILE 310 HG13 -1.26 0.06 0.05 -0.04 1.21 0.02 1jfaA1 ILE 310 HG23 -0.14 -0.02 -0.13 -0.04 0.93 0.59 1jfaA1 ILE 310 HD13 -0.57 -0.00 -0.03 -0.04 0.88 0.24 1jfaA1 TYR 311 H 0.16 0.42 -0.33 -0.55 8.29 7.99 1jfaA1 TYR 311 HA 0.17 0.02 0.39 -0.75 4.56 4.38 1jfaA1 TYR 311 HB2 -0.69 0.01 0.03 -0.04 3.06 2.37 1jfaA1 TYR 311 HB3 -0.43 0.22 0.19 -0.04 2.98 2.92 1jfaA1 TYR 311 HD2 -0.31 0.00 -0.02 -0.04 7.15 6.79 1jfaA1 TYR 311 HE2 -0.08 0.01 0.00 -0.04 6.85 6.74 1jfaA1 GLU 312 H 0.04 0.69 0.00 -0.55 8.60 8.79 1jfaA1 GLU 312 HA -0.27 -0.02 0.38 -0.75 4.29 3.63 1jfaA1 GLU 312 HB2 0.05 0.11 0.14 -0.04 2.09 2.34 1jfaA1 GLU 312 HB3 -0.00 0.06 0.06 -0.04 1.99 2.07 1jfaA1 GLU 312 HG2 0.02 -0.02 0.04 -0.04 2.34 2.33 1jfaA1 GLU 312 HG3 -0.03 -0.02 0.15 -0.04 2.34 2.40 1jfaA1 LYS 313 H -0.07 0.22 -1.15 -0.55 8.42 6.86 1jfaA1 LYS 313 HA -0.05 0.17 0.92 -0.75 4.32 4.61 1jfaA1 LYS 313 HB2 -0.03 0.08 -0.04 -0.04 1.87 1.84 1jfaA1 LYS 313 HB3 -0.04 0.10 0.03 -0.04 1.79 1.84 1jfaA1 LYS 313 HG2 -0.02 -0.05 0.08 -0.04 1.46 1.43 1jfaA1 LYS 313 HG3 -0.01 -0.01 0.10 -0.04 1.46 1.50 1jfaA1 LYS 313 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 1jfaA1 LYS 313 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 1jfaA1 LYS 313 HE2 0.03 -0.04 0.02 -0.04 2.99 2.96 1jfaA1 LYS 313 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 1jfaA1 VAL 314 H -0.10 0.49 0.10 -0.55 8.24 8.18 1jfaA1 VAL 314 HA -0.03 0.12 0.72 -0.75 4.13 4.18 1jfaA1 VAL 314 HB 0.02 -0.14 0.14 -0.04 2.12 2.10 1jfaA1 VAL 314 HG13 -0.01 -0.00 -0.18 -0.04 0.97 0.74 1jfaA1 VAL 314 HG23 0.10 0.08 0.00 -0.04 0.95 1.10 1jfaA1 LYS 315 H -0.21 0.14 0.03 -0.55 8.42 7.82 1jfaA1 LYS 315 HA -0.44 0.03 0.36 -0.75 4.32 3.52 1jfaA1 LYS 315 HB2 -0.46 0.05 0.08 -0.04 1.87 1.50 1jfaA1 LYS 315 HB3 -0.20 -0.03 -0.03 -0.04 1.79 1.49 1jfaA1 LYS 315 HG2 -0.18 -0.01 -0.12 -0.04 1.46 1.11 1jfaA1 LYS 315 HG3 -0.59 -0.00 -0.01 -0.04 1.46 0.82 1jfaA1 LYS 315 HD2 -0.20 0.01 -0.02 -0.04 1.69 1.44 1jfaA1 LYS 315 HD3 -0.11 -0.00 -0.06 -0.04 1.68 1.47 1jfaA1 LYS 315 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.87 1jfaA1 LYS 315 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1jfaA1 GLU 316 H -0.09 0.09 -0.56 -0.55 8.60 7.49 1jfaA1 GLU 316 HA -0.03 0.18 0.76 -0.75 4.29 4.44 1jfaA1 GLU 316 HB2 -0.03 -0.03 0.09 -0.04 2.09 2.08 1jfaA1 GLU 316 HB3 -0.03 0.06 -0.03 -0.04 1.99 1.94 1jfaA1 GLU 316 HG2 -0.05 0.04 -0.15 -0.04 2.34 2.13 1jfaA1 GLU 316 HG3 -0.07 -0.09 -0.09 -0.04 2.34 2.05 1jfaA1 GLU 317 H -0.01 0.44 -0.07 -0.55 8.60 8.41 1jfaA1 GLU 317 HA -0.01 0.11 0.73 -0.75 4.29 4.37 1jfaA1 GLU 317 HB2 -0.01 0.05 -0.12 -0.04 2.09 1.97 1jfaA1 GLU 317 HB3 0.01 -0.06 0.13 -0.04 1.99 2.03 1jfaA1 GLU 317 HG2 0.00 -0.11 0.01 -0.04 2.34 2.20 1jfaA1 GLU 317 HG3 -0.00 0.09 0.08 -0.04 2.34 2.47 1jfaA1 LYS 318 H 0.00 0.18 0.06 -0.55 8.42 8.10 1jfaA1 LYS 318 HA 0.01 0.19 0.45 -0.75 4.32 4.21 1jfaA1 LYS 318 HB2 0.00 -0.01 0.09 -0.04 1.87 1.90 1jfaA1 LYS 318 HB3 0.00 0.03 0.17 -0.04 1.79 1.95 1jfaA1 LYS 318 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.42 1jfaA1 LYS 318 HG3 0.00 0.02 0.01 -0.04 1.46 1.46 1jfaA1 LYS 318 HD2 0.00 0.03 -0.03 -0.04 1.69 1.64 1jfaA1 LYS 318 HD3 0.00 -0.01 -0.24 -0.04 1.68 1.39 1jfaA1 LYS 318 HE2 -0.00 0.04 -0.08 -0.04 2.99 2.90 1jfaA1 LYS 318 HE3 -0.00 0.01 -0.13 -0.04 2.99 2.82 1jfaA1 THR 319 H 0.01 0.11 -0.63 -0.55 8.28 7.23 1jfaA1 THR 319 HA 0.01 0.14 0.58 -0.75 4.39 4.37 1jfaA1 THR 319 HB 0.02 -0.05 0.10 -0.04 4.32 4.34 1jfaA1 THR 319 HG23 0.01 0.02 -0.04 -0.04 1.22 1.16 1jfaA1 GLU 320 H 0.02 0.13 0.15 -0.55 8.60 8.35 1jfaA1 GLU 320 HA 0.03 0.18 0.40 -0.75 4.29 4.15 1jfaA1 GLU 320 HB2 0.02 0.07 0.12 -0.04 2.09 2.26 1jfaA1 GLU 320 HB3 0.03 -0.09 0.17 -0.04 1.99 2.06 1jfaA1 GLU 320 HG2 0.04 -0.01 -0.28 -0.04 2.34 2.06 1jfaA1 GLU 320 HG3 0.03 0.04 -0.01 -0.04 2.34 2.35 1jfaA1 ASP 321 H 0.04 0.08 0.01 -0.55 8.40 7.98 1jfaA1 ASP 321 HA 0.09 0.12 0.35 -0.75 4.63 4.43 1jfaA1 ASP 321 HB2 0.04 -0.08 0.07 -0.04 2.71 2.70 1jfaA1 ASP 321 HB3 0.05 0.07 -0.15 -0.04 2.70 2.63 1jfaA1 ALA 322 H 0.05 0.01 -0.24 -0.55 8.40 7.67 1jfaA1 ALA 322 HA 0.13 0.02 0.31 -0.75 4.34 4.05 1jfaA1 ALA 322 HB3 0.05 0.06 0.07 -0.04 1.41 1.55 1jfaA1 GLN 323 H 0.06 0.38 -0.22 -0.55 8.47 8.15 1jfaA1 GLN 323 HA 0.07 0.07 0.43 -0.75 4.36 4.18 1jfaA1 GLN 323 HB2 0.03 0.04 0.08 -0.04 2.15 2.26 1jfaA1 GLN 323 HB3 0.02 -0.04 0.05 -0.04 2.02 2.01 1jfaA1 GLN 323 HG2 0.03 0.03 0.08 -0.04 2.40 2.50 1jfaA1 GLN 323 HG3 0.03 0.55 0.15 -0.04 2.39 3.08 1jfaA1 GLN 323 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.84 1jfaA1 GLN 323 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.62 1jfaA1 LYS 324 H 0.08 0.48 -0.08 -0.55 8.42 8.35 1jfaA1 LYS 324 HA -0.06 0.03 0.46 -0.75 4.32 3.99 1jfaA1 LYS 324 HB2 0.14 0.11 0.20 -0.04 1.87 2.28 1jfaA1 LYS 324 HB3 0.11 -0.03 0.01 -0.04 1.79 1.84 1jfaA1 LYS 324 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.41 1jfaA1 LYS 324 HG3 0.03 0.06 0.06 -0.04 1.46 1.56 1jfaA1 LYS 324 HD2 0.07 -0.08 -0.20 -0.04 1.69 1.44 1jfaA1 LYS 324 HD3 0.11 -0.01 -0.04 -0.04 1.68 1.70 1jfaA1 LYS 324 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 1jfaA1 LYS 324 HE3 0.05 -0.05 -0.06 -0.04 2.99 2.90 1jfaA1 PHE 325 H 0.30 0.62 -0.09 -0.55 8.34 8.62 1jfaA1 PHE 325 HA 0.29 0.02 0.41 -0.75 4.62 4.58 1jfaA1 PHE 325 HB2 0.11 -0.03 0.04 -0.04 3.15 3.24 1jfaA1 PHE 325 HB3 0.11 0.18 0.15 -0.04 3.06 3.46 1jfaA1 PHE 325 HD2 0.10 0.03 -0.07 -0.04 7.28 7.30 1jfaA1 PHE 325 HE2 0.11 -0.00 -0.18 -0.04 7.38 7.26 1jfaA1 PHE 325 HZ 0.20 0.03 -0.09 -0.04 7.32 7.43 1jfaA1 CYS 326 H 0.25 0.63 -0.03 -0.55 8.50 8.79 1jfaA1 CYS 326 HA 0.11 -0.03 0.38 -0.75 4.58 4.28 1jfaA1 CYS 326 HB2 0.13 0.10 0.10 -0.04 2.97 3.26 1jfaA1 CYS 326 HB3 0.31 -0.05 0.07 -0.04 2.97 3.26 1jfaA1 LYS 327 H 0.04 0.45 -0.37 -0.55 8.42 7.99 1jfaA1 LYS 327 HA 0.02 0.01 0.45 -0.75 4.32 4.05 1jfaA1 LYS 327 HB2 -0.08 0.18 0.24 -0.04 1.87 2.16 1jfaA1 LYS 327 HB3 -0.22 0.00 0.00 -0.04 1.79 1.54 1jfaA1 LYS 327 HG2 -0.04 -0.05 0.05 -0.04 1.46 1.38 1jfaA1 LYS 327 HG3 -0.02 0.01 0.03 -0.04 1.46 1.44 1jfaA1 LYS 327 HD2 -0.05 -0.04 -0.01 -0.04 1.69 1.55 1jfaA1 LYS 327 HD3 -0.09 -0.01 -0.02 -0.04 1.68 1.52 1jfaA1 LYS 327 HE2 -0.25 0.05 -0.03 -0.04 2.99 2.71 1jfaA1 LYS 327 HE3 -0.10 -0.02 -0.03 -0.04 2.99 2.79 1jfaA1 PHE 328 H 0.04 0.61 -0.05 -0.55 8.34 8.38 1jfaA1 PHE 328 HA 0.11 0.01 0.39 -0.75 4.62 4.38 1jfaA1 PHE 328 HB2 -0.03 0.14 0.23 -0.04 3.15 3.46 1jfaA1 PHE 328 HB3 -0.05 -0.04 -0.03 -0.04 3.06 2.89 1jfaA1 PHE 328 HD2 0.24 -0.04 -0.06 -0.04 7.28 7.38 1jfaA1 PHE 328 HE2 0.15 0.08 -0.03 -0.04 7.38 7.54 1jfaA1 PHE 328 HZ 0.11 0.01 -0.11 -0.04 7.32 7.28 1jfaA1 TYR 329 H 0.01 0.68 -0.11 -0.55 8.29 8.32 1jfaA1 TYR 329 HA -0.16 0.00 0.35 -0.75 4.56 4.00 1jfaA1 TYR 329 HB2 -0.67 0.03 0.04 -0.04 3.06 2.42 1jfaA1 TYR 329 HB3 -0.40 0.09 0.11 -0.04 2.98 2.73 1jfaA1 TYR 329 HD2 -0.44 0.03 -0.28 -0.04 7.15 6.41 1jfaA1 TYR 329 HE2 -0.21 -0.04 -0.18 -0.04 6.85 6.38 1jfaA1 GLU 330 H 0.07 0.62 -0.19 -0.55 8.60 8.55 1jfaA1 GLU 330 HA 0.03 -0.03 0.44 -0.75 4.29 3.98 1jfaA1 GLU 330 HB2 0.05 0.17 0.21 -0.04 2.09 2.48 1jfaA1 GLU 330 HB3 0.04 -0.07 0.02 -0.04 1.99 1.94 1jfaA1 GLU 330 HG2 0.10 -0.07 0.04 -0.04 2.34 2.36 1jfaA1 GLU 330 HG3 0.05 -0.04 0.06 -0.04 2.34 2.37 1jfaA1 GLN 331 H 0.07 0.51 -0.27 -0.55 8.47 8.23 1jfaA1 GLN 331 HA 0.01 -0.03 0.38 -0.75 4.36 3.97 1jfaA1 GLN 331 HB2 0.22 0.28 0.19 -0.04 2.15 2.80 1jfaA1 GLN 331 HB3 0.03 -0.08 -0.06 -0.04 2.02 1.87 1jfaA1 GLN 331 HG2 0.01 -0.09 0.02 -0.04 2.40 2.29 1jfaA1 GLN 331 HG3 0.04 0.27 0.04 -0.04 2.39 2.70 1jfaA1 GLN 331 HE21 -0.10 0.02 -0.08 -0.04 6.97 6.77 1jfaA1 GLN 331 HE22 -0.12 -0.01 -0.30 -0.04 7.69 7.22 1jfaA1 ALA 332 H 0.06 0.55 -0.11 -0.55 8.40 8.36 1jfaA1 ALA 332 HA 0.06 0.01 0.39 -0.75 4.34 4.05 1jfaA1 ALA 332 HB3 -0.08 0.05 0.09 -0.04 1.41 1.42 1jfaA1 ALA 333 H -0.18 0.67 -0.08 -0.55 8.40 8.26 1jfaA1 ALA 333 HA -0.09 -0.09 0.38 -0.75 4.34 3.79 1jfaA1 ALA 333 HB3 -0.09 0.03 0.10 -0.04 1.41 1.41 1jfaA1 ASN 334 H -0.03 0.52 -0.29 -0.55 8.53 8.18 1jfaA1 ASN 334 HA -0.01 -0.02 0.39 -0.75 4.76 4.37 1jfaA1 ASN 334 HB2 -0.02 0.23 0.16 -0.04 2.88 3.21 1jfaA1 ASN 334 HB3 -0.02 -0.10 0.04 -0.04 2.79 2.67 1jfaA1 ASN 334 HD21 0.01 -0.11 -0.07 -0.04 7.03 6.82 1jfaA1 ASN 334 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.69 1jfaA1 VAL 335 H -0.04 0.36 -0.23 -0.55 8.24 7.78 1jfaA1 VAL 335 HA -0.08 0.10 1.00 -0.75 4.13 4.40 1jfaA1 VAL 335 HB -0.19 -0.01 -0.02 -0.04 2.12 1.85 1jfaA1 VAL 335 HG13 -0.07 -0.05 -0.04 -0.04 0.97 0.77 1jfaA1 VAL 335 HG23 -0.08 0.05 0.06 -0.04 0.95 0.94 1jfaA1 GLY 336 H -0.03 0.79 0.21 -0.55 8.43 8.85 1jfaA1 GLY 336 HA2 0.07 0.08 0.57 -0.51 4.01 4.22 1jfaA1 GLY 336 HA3 0.13 -0.01 0.20 -0.51 4.01 3.82 1jfaA1 ALA 337 H 0.01 0.40 0.09 -0.55 8.40 8.35 1jfaA1 ALA 337 HA 0.07 0.02 0.51 -0.75 4.34 4.19 1jfaA1 ALA 337 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 1jfaA1 VAL 338 H 0.15 0.29 0.20 -0.55 8.24 8.34 1jfaA1 VAL 338 HA 0.12 0.10 0.76 -0.75 4.13 4.35 1jfaA1 VAL 338 HB 0.24 -0.01 -0.04 -0.04 2.12 2.26 1jfaA1 VAL 338 HG13 0.23 0.00 -0.13 -0.04 0.97 1.03 1jfaA1 VAL 338 HG23 0.09 0.05 -0.46 -0.04 0.95 0.59 1jfaA1 SER 339 H 0.13 0.14 0.08 -0.55 8.46 8.26 1jfaA1 SER 339 HA 0.09 0.15 0.51 -0.75 4.49 4.48 1jfaA1 SER 339 HB2 0.05 0.07 0.10 -0.04 3.95 4.13 1jfaA1 SER 339 HB3 0.07 -0.00 0.12 -0.04 3.93 4.07 1jfaA1 PRO 340 HA -0.74 0.08 0.43 -0.51 4.44 3.70 1jfaA1 PRO 340 HB2 -0.25 0.02 0.06 -0.04 2.28 2.08 1jfaA1 PRO 340 HB3 -0.53 0.05 0.15 -0.04 2.02 1.65 1jfaA1 PRO 340 HG2 -0.05 0.02 0.12 -0.04 2.03 2.09 1jfaA1 PRO 340 HG3 0.07 0.12 0.14 -0.04 2.03 2.32 1jfaA1 PRO 340 HD2 -0.02 0.05 0.23 -0.04 3.68 3.90 1jfaA1 PRO 340 HD3 0.08 0.23 0.33 -0.04 3.65 4.24 1jfaA1 SER 341 H -0.08 0.07 -0.44 -0.55 8.46 7.45 1jfaA1 SER 341 HA -0.10 0.14 0.29 -0.75 4.49 4.07 1jfaA1 SER 341 HB2 -0.08 0.04 0.03 -0.04 3.95 3.90 1jfaA1 SER 341 HB3 -0.07 -0.02 0.03 -0.04 3.93 3.84 1jfaA1 GLU 342 H 0.06 0.53 -0.47 -0.55 8.60 8.18 1jfaA1 GLU 342 HA 0.13 0.13 0.63 -0.75 4.29 4.42 1jfaA1 GLU 342 HB2 0.33 0.11 -0.01 -0.04 2.09 2.48 1jfaA1 GLU 342 HB3 0.20 -0.02 0.06 -0.04 1.99 2.18 1jfaA1 GLU 342 HG2 0.07 0.00 -0.05 -0.04 2.34 2.33 1jfaA1 GLU 342 HG3 0.09 -0.09 -0.04 -0.04 2.34 2.27 1jfaA1 TRP 343 H -0.14 0.21 -0.21 -0.55 7.97 7.29 1jfaA1 TRP 343 HA 0.06 0.20 0.79 -0.75 4.62 4.91 1jfaA1 TRP 343 HB2 0.09 -0.06 -0.21 -0.04 3.23 3.01 1jfaA1 TRP 343 HB3 0.10 0.07 -0.17 -0.04 3.23 3.18 1jfaA1 TRP 343 HD1 0.06 -0.02 -0.20 -0.04 7.22 7.02 1jfaA1 TRP 343 HE1 0.03 0.09 -0.25 -0.04 10.20 10.03 1jfaA1 TRP 343 HE3 0.00 0.06 -0.45 -0.04 7.59 7.16 1jfaA1 TRP 343 HZ2 0.01 0.02 0.00 -0.04 7.44 7.42 1jfaA1 TRP 343 HZ3 0.15 -0.03 -0.05 -0.04 7.13 7.16 1jfaA1 TRP 343 HH2 0.04 0.13 0.13 -0.04 7.19 7.44 1jfaA1 ALA 344 H -1.24 0.43 0.19 -0.55 8.40 7.22 1jfaA1 ALA 344 HA -1.69 0.13 0.62 -0.75 4.34 2.64 1jfaA1 ALA 344 HB3 -1.62 -0.02 0.13 -0.04 1.41 -0.14 1jfaA1 TYR 345 H -0.65 0.55 0.08 -0.55 8.29 7.72 1jfaA1 TYR 345 HA -0.09 -0.07 0.27 -0.75 4.56 3.92 1jfaA1 TYR 345 HB2 -0.03 -0.07 0.01 -0.04 3.06 2.93 1jfaA1 TYR 345 HB3 -0.14 0.08 -0.25 -0.04 2.98 2.62 1jfaA1 TYR 345 HD2 -0.03 -0.02 -0.51 -0.04 7.15 6.54 1jfaA1 TYR 345 HE2 -0.01 0.01 -0.41 -0.04 6.85 6.41 1jfaA1 PRO 346 HA 0.16 0.08 0.32 -0.51 4.44 4.48 1jfaA1 PRO 346 HB2 0.06 0.02 0.04 -0.04 2.28 2.36 1jfaA1 PRO 346 HB3 0.12 0.01 0.06 -0.04 2.02 2.17 1jfaA1 PRO 346 HG2 0.04 0.04 -0.12 -0.04 2.03 1.95 1jfaA1 PRO 346 HG3 0.07 0.03 -0.00 -0.04 2.03 2.08 1jfaA1 PRO 346 HD2 0.15 0.14 0.39 -0.04 3.68 4.31 1jfaA1 PRO 346 HD3 0.24 0.08 0.04 -0.04 3.65 3.97 1jfaA1 PRO 347 HA 0.11 0.14 0.46 -0.51 4.44 4.64 1jfaA1 PRO 347 HB2 0.01 -0.12 0.03 -0.04 2.28 2.16 1jfaA1 PRO 347 HB3 0.00 0.11 0.10 -0.04 2.02 2.19 1jfaA1 PRO 347 HG2 0.01 -0.09 0.09 -0.04 2.03 2.00 1jfaA1 PRO 347 HG3 0.00 0.10 0.07 -0.04 2.03 2.16 1jfaA1 PRO 347 HD2 0.04 0.11 0.19 -0.04 3.68 3.98 1jfaA1 PRO 347 HD3 0.02 0.19 0.14 -0.04 3.65 3.96 1jfaA1 VAL 348 H 0.07 0.16 0.13 -0.55 8.24 8.05 1jfaA1 VAL 348 HA -0.04 0.18 0.31 -0.75 4.13 3.83 1jfaA1 VAL 348 HB -0.01 -0.09 0.05 -0.04 2.12 2.03 1jfaA1 VAL 348 HG13 -0.00 0.06 -0.25 -0.04 0.97 0.74 1jfaA1 VAL 348 HG23 -0.03 0.01 0.02 -0.04 0.95 0.91 1jfaA1 ALA 349 H -0.00 0.04 -0.19 -0.55 8.40 7.70 1jfaA1 ALA 349 HA -0.01 0.15 0.34 -0.75 4.34 4.06 1jfaA1 ALA 349 HB3 -0.01 0.00 0.02 -0.04 1.41 1.39 1jfaA1 GLN 350 H -0.00 0.12 -0.38 -0.55 8.47 7.66 1jfaA1 GLN 350 HA -0.01 0.03 0.41 -0.75 4.36 4.04 1jfaA1 GLN 350 HB2 0.00 -0.07 0.07 -0.04 2.15 2.11 1jfaA1 GLN 350 HB3 0.01 0.20 0.05 -0.04 2.02 2.23 1jfaA1 GLN 350 HG2 0.00 0.06 -0.31 -0.04 2.40 2.11 1jfaA1 GLN 350 HG3 0.00 -0.03 0.01 -0.04 2.39 2.33 1jfaA1 GLN 350 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.93 1jfaA1 GLN 350 HE22 0.03 0.03 -0.06 -0.04 7.69 7.64 1jfaA1 LEU 351 H -0.04 0.38 -0.22 -0.55 8.37 7.94 1jfaA1 LEU 351 HA -0.06 -0.00 0.42 -0.75 4.35 3.96 1jfaA1 LEU 351 HB2 -0.13 0.14 0.02 -0.04 1.64 1.63 1jfaA1 LEU 351 HB3 -0.21 -0.01 -0.04 -0.04 1.64 1.34 1jfaA1 LEU 351 HG -0.10 0.04 -0.15 -0.04 1.64 1.38 1jfaA1 LEU 351 HD13 -0.55 -0.00 -0.22 -0.04 0.93 0.12 1jfaA1 LEU 351 HD23 -0.16 -0.02 -0.05 -0.04 0.89 0.62 1jfaA1 ALA 352 H -0.04 0.37 -0.25 -0.55 8.40 7.94 1jfaA1 ALA 352 HA -0.03 0.31 0.50 -0.75 4.34 4.36 1jfaA1 ALA 352 HB3 -0.02 -0.03 0.07 -0.04 1.41 1.40 1jfaA1 ASN 353 H -0.02 0.48 -0.08 -0.55 8.53 8.36 1jfaA1 ASN 353 HA -0.01 0.01 0.44 -0.75 4.76 4.46 1jfaA1 ASN 353 HB2 -0.01 -0.04 0.10 -0.04 2.88 2.89 1jfaA1 ASN 353 HB3 -0.01 0.02 0.16 -0.04 2.79 2.92 1jfaA1 ASN 353 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.91 1jfaA1 ASN 353 HD22 -0.01 -0.05 -0.02 -0.04 7.74 7.62 1jfaA1 VAL 354 H -0.01 0.46 -0.16 -0.55 8.24 7.98 1jfaA1 VAL 354 HA -0.00 -0.06 0.11 -0.75 4.13 3.43 1jfaA1 VAL 354 HB -0.01 0.21 0.05 -0.04 2.12 2.33 1jfaA1 VAL 354 HG13 0.01 -0.03 0.03 -0.04 0.97 0.93 1jfaA1 VAL 354 HG23 -0.00 0.10 0.05 -0.04 0.95 1.06