============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. HIS 3 0.900 1.435 5.909 43.063 -99.200 -91.000 TYR 7 0.840 8.306 18.092 35.745 -99.200 -91.000 PHE 8 1.000 5.140 22.367 43.286 -99.200 -91.000 PHE 22 1.000 13.331 27.943 34.118 -99.200 -91.000 TYR 27 0.840 8.518 18.939 44.447 -99.200 -91.000 PHE 33 1.000 10.764 13.303 39.185 -99.200 -91.000 PHE 36 1.000 18.343 24.033 34.283 -99.200 -91.000 TYR 45 0.840 15.408 17.608 34.639 -99.200 -91.000 TRP 51 1.040 13.585 7.263 43.279 -99.200 -91.000 TRP6 51 1.020 12.285 8.047 41.484 -99.200 -91.000 TYR 59 0.840 14.969 11.974 32.129 -99.200 -91.000 TRP 60 1.040 20.007 11.786 33.578 -99.200 -91.000 TRP6 60 1.020 18.652 12.617 35.329 -99.200 -91.000 PHE 74 1.000 8.514 30.030 32.738 -99.200 -91.000 TYR 84 0.840 0.459 41.008 29.144 -99.200 -91.000 TYR 85 0.840 0.174 42.425 36.198 -99.200 -91.000 HIS 93 0.900 7.842 42.919 39.455 -99.200 -91.000 TYR 113 0.840 -2.195 19.652 39.196 -99.200 -91.000 TYR 116 0.840 1.693 29.663 33.705 -99.200 -91.000 TYR 118 0.840 4.294 39.483 37.609 -99.200 -91.000 TYR 123 0.840 -1.053 36.144 34.458 -99.200 -91.000 TRP 133 1.040 -6.774 28.556 28.964 -99.200 -91.000 TRP6 133 1.020 -4.797 27.608 29.850 -99.200 -91.000 HIS 145 0.900 -10.055 37.191 26.194 -99.200 -91.000 TRP 147 1.040 -1.391 30.797 26.646 -99.200 -91.000 TRP6 147 1.020 -0.983 30.204 28.884 -99.200 -91.000 TYR 159 0.840 3.171 17.934 30.013 -99.200 -91.000 TRP 167 1.040 7.768 11.171 29.871 -99.200 -91.000 TRP6 167 1.020 9.938 10.275 29.690 -99.200 -91.000 TYR 171 0.840 9.976 10.562 35.659 -99.200 -91.000 HIS 188 0.900 11.796 13.219 74.473 -99.200 -91.000 HIS 191 0.900 6.917 18.033 85.474 -99.200 -91.000 HIS 192 0.900 10.217 21.876 79.446 -99.200 -91.000 TRP 204 1.040 10.028 17.123 73.220 -99.200 -91.000 TRP6 204 1.020 11.231 18.741 71.997 -99.200 -91.000 PHE 208 1.000 7.472 12.723 62.679 -99.200 -91.000 TYR 209 0.840 9.732 10.392 54.226 -99.200 -91.000 TRP 217 1.040 -0.163 16.342 75.341 -99.200 -91.000 TRP6 217 1.020 0.910 15.254 77.132 -99.200 -91.000 PHE 241 1.000 9.746 15.871 57.180 -99.200 -91.000 TRP 244 1.040 7.816 21.038 70.380 -99.200 -91.000 TRP6 244 1.020 6.301 22.577 71.337 -99.200 -91.000 TYR 256 0.840 -5.123 12.383 88.419 -99.200 -91.000 TYR 257 0.840 -3.945 16.770 82.271 -99.200 -91.000 HIS 260 0.900 -3.472 8.298 73.469 -99.200 -91.000 TYR 262 0.840 -3.509 8.939 67.466 -99.200 -91.000 HIS 263 0.900 4.658 8.403 60.807 -99.200 -91.000 TRP 274 1.040 6.086 13.282 83.911 -99.200 -91.000 TRP6 274 1.020 8.340 13.929 84.253 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ol3H1 GLY 1 HA2 -0.09 -0.12 0.16 -0.51 4.01 3.45 2ol3H1 GLY 1 HA3 -0.11 -0.01 0.24 -0.51 4.01 3.62 2ol3H1 PRO 2 HA -0.25 0.07 0.59 -0.51 4.44 4.34 2ol3H1 PRO 2 HB2 -0.08 0.06 -0.02 -0.04 2.28 2.20 2ol3H1 PRO 2 HB3 -0.09 -0.16 0.14 -0.04 2.02 1.88 2ol3H1 PRO 2 HG2 -0.10 0.06 0.07 -0.04 2.03 2.02 2ol3H1 PRO 2 HG3 -0.07 -0.01 0.06 -0.04 2.03 1.97 2ol3H1 PRO 2 HD2 -0.12 0.17 0.21 -0.04 3.68 3.90 2ol3H1 PRO 2 HD3 -0.10 0.01 0.14 -0.04 3.65 3.66 2ol3H1 HIS 3 H -0.07 0.61 0.31 -0.55 8.41 8.72 2ol3H1 HIS 3 HA 0.01 0.16 0.78 -0.75 4.63 4.83 2ol3H1 HIS 3 HB2 0.01 -0.04 -0.07 -0.04 3.26 3.12 2ol3H1 HIS 3 HB3 0.00 -0.10 0.12 -0.04 3.20 3.17 2ol3H1 HIS 3 HD2 -0.02 -0.06 -0.13 -0.04 6.97 6.73 2ol3H1 HIS 3 HE1 -0.03 0.02 -0.13 -0.04 7.75 7.58 2ol3H1 SER 4 H 0.15 0.24 0.27 -0.55 8.46 8.57 2ol3H1 SER 4 HA 0.12 0.12 0.84 -0.75 4.49 4.82 2ol3H1 SER 4 HB2 0.16 0.17 0.07 -0.04 3.95 4.32 2ol3H1 SER 4 HB3 0.12 0.06 -0.13 -0.04 3.93 3.94 2ol3H1 LEU 5 H 0.12 0.54 0.39 -0.55 8.37 8.87 2ol3H1 LEU 5 HA 0.09 0.29 1.14 -0.75 4.35 5.11 2ol3H1 LEU 5 HB2 0.17 0.01 0.10 -0.04 1.64 1.88 2ol3H1 LEU 5 HB3 0.16 -0.02 0.25 -0.04 1.64 1.99 2ol3H1 LEU 5 HG 0.30 -0.06 -0.23 -0.04 1.64 1.60 2ol3H1 LEU 5 HD13 0.17 0.04 0.06 -0.04 0.93 1.16 2ol3H1 LEU 5 HD23 0.45 0.03 -0.04 -0.04 0.89 1.29 2ol3H1 ARG 6 H 0.17 0.56 0.36 -0.55 8.46 9.00 2ol3H1 ARG 6 HA 0.18 0.31 1.22 -0.75 4.34 5.30 2ol3H1 ARG 6 HB2 0.40 -0.08 -0.07 -0.04 1.90 2.11 2ol3H1 ARG 6 HB3 0.31 0.00 -0.05 -0.04 1.80 2.03 2ol3H1 ARG 6 HG2 0.24 0.08 -0.31 -0.04 1.67 1.64 2ol3H1 ARG 6 HG3 0.24 -0.08 -0.39 -0.04 1.67 1.41 2ol3H1 ARG 6 HD2 0.47 -0.01 -0.18 -0.04 3.22 3.46 2ol3H1 ARG 6 HD3 0.41 0.01 -0.23 -0.04 3.22 3.38 2ol3H1 TYR 7 H 0.28 0.63 0.42 -0.55 8.29 9.06 2ol3H1 TYR 7 HA 0.38 0.30 1.13 -0.75 4.56 5.61 2ol3H1 TYR 7 HB2 0.14 -0.01 0.15 -0.04 3.06 3.30 2ol3H1 TYR 7 HB3 0.14 -0.02 -0.03 -0.04 2.98 3.02 2ol3H1 TYR 7 HD2 0.20 0.02 -0.21 -0.04 7.15 7.12 2ol3H1 TYR 7 HE2 0.25 -0.01 -0.14 -0.04 6.85 6.91 2ol3H1 PHE 8 H 0.60 0.62 0.30 -0.55 8.34 9.31 2ol3H1 PHE 8 HA 0.12 0.30 1.11 -0.75 4.62 5.39 2ol3H1 PHE 8 HB2 0.28 -0.03 0.19 -0.04 3.15 3.56 2ol3H1 PHE 8 HB3 0.10 0.01 0.01 -0.04 3.06 3.15 2ol3H1 PHE 8 HD2 0.12 -0.03 -0.18 -0.04 7.28 7.15 2ol3H1 PHE 8 HE2 -0.07 -0.01 -0.14 -0.04 7.38 7.11 2ol3H1 PHE 8 HZ -0.09 0.01 -0.12 -0.04 7.32 7.08 2ol3H1 VAL 9 H 0.02 0.74 0.45 -0.55 8.24 8.90 2ol3H1 VAL 9 HA -0.11 0.36 1.40 -0.75 4.13 5.03 2ol3H1 VAL 9 HB -0.07 -0.08 0.10 -0.04 2.12 2.03 2ol3H1 VAL 9 HG13 -0.63 0.01 -0.19 -0.04 0.97 0.13 2ol3H1 VAL 9 HG23 0.01 -0.01 -0.22 -0.04 0.95 0.69 2ol3H1 THR 10 H -0.28 0.80 0.51 -0.55 8.28 8.76 2ol3H1 THR 10 HA -0.01 0.37 1.37 -0.75 4.39 5.37 2ol3H1 THR 10 HB -0.06 -0.05 0.12 -0.04 4.32 4.29 2ol3H1 THR 10 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.14 2ol3H1 ALA 11 H 0.09 0.61 0.37 -0.55 8.40 8.92 2ol3H1 ALA 11 HA 0.12 0.32 0.99 -0.75 4.34 5.02 2ol3H1 ALA 11 HB3 0.30 -0.02 0.02 -0.04 1.41 1.67 2ol3H1 VAL 12 H 0.09 0.75 0.27 -0.55 8.24 8.80 2ol3H1 VAL 12 HA 0.11 0.31 1.35 -0.75 4.13 5.14 2ol3H1 VAL 12 HB 0.05 -0.08 -0.00 -0.04 2.12 2.04 2ol3H1 VAL 12 HG13 0.03 -0.01 0.08 -0.04 0.97 1.03 2ol3H1 VAL 12 HG23 0.02 0.02 -0.12 -0.04 0.95 0.84 2ol3H1 SER 13 H 0.10 0.48 0.36 -0.55 8.46 8.86 2ol3H1 SER 13 HA 0.08 0.03 0.65 -0.75 4.49 4.50 2ol3H1 SER 13 HB2 0.08 0.05 0.02 -0.04 3.95 4.07 2ol3H1 SER 13 HB3 0.12 -0.01 0.07 -0.04 3.93 4.08 2ol3H1 ARG 14 H 0.05 0.19 -0.13 -0.55 8.46 8.02 2ol3H1 ARG 14 HA 0.01 0.16 0.77 -0.75 4.34 4.53 2ol3H1 ARG 14 HB2 0.02 0.06 -0.07 -0.04 1.90 1.87 2ol3H1 ARG 14 HB3 0.01 0.03 0.01 -0.04 1.80 1.81 2ol3H1 ARG 14 HG2 0.01 -0.01 -0.07 -0.04 1.67 1.56 2ol3H1 ARG 14 HG3 0.02 0.04 -0.43 -0.04 1.67 1.26 2ol3H1 ARG 14 HD2 0.04 -0.12 0.02 -0.04 3.22 3.12 2ol3H1 ARG 14 HD3 0.04 -0.05 -0.04 -0.04 3.22 3.12 2ol3H1 PRO 15 HA 0.03 -0.07 0.30 -0.51 4.44 4.19 2ol3H1 PRO 15 HB2 0.01 0.03 0.06 -0.04 2.28 2.34 2ol3H1 PRO 15 HB3 0.03 0.01 0.02 -0.04 2.02 2.03 2ol3H1 PRO 15 HG2 0.01 -0.01 -0.71 -0.04 2.03 1.29 2ol3H1 PRO 15 HG3 0.05 0.14 -0.28 -0.04 2.03 1.89 2ol3H1 PRO 15 HD2 0.00 0.08 -0.01 -0.04 3.68 3.72 2ol3H1 PRO 15 HD3 0.02 0.07 -0.47 -0.04 3.65 3.23 2ol3H1 GLY 16 H 0.02 0.10 0.17 -0.55 8.43 8.17 2ol3H1 GLY 16 HA2 0.01 -0.04 0.37 -0.51 4.01 3.84 2ol3H1 GLY 16 HA3 0.01 0.02 0.37 -0.51 4.01 3.91 2ol3H1 LEU 17 H 0.02 0.45 -0.16 -0.55 8.37 8.13 2ol3H1 LEU 17 HA 0.01 0.07 0.71 -0.75 4.35 4.38 2ol3H1 LEU 17 HB2 0.01 0.14 -0.26 -0.04 1.64 1.49 2ol3H1 LEU 17 HB3 0.01 0.02 -0.02 -0.04 1.64 1.60 2ol3H1 LEU 17 HG 0.00 -0.03 0.13 -0.04 1.64 1.70 2ol3H1 LEU 17 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 2ol3H1 LEU 17 HD23 0.00 -0.02 0.07 -0.04 0.89 0.90 2ol3H1 GLY 18 H 0.02 -0.01 0.04 -0.55 8.43 7.93 2ol3H1 GLY 18 HA2 0.01 -0.04 0.29 -0.51 4.01 3.76 2ol3H1 GLY 18 HA3 0.02 0.25 0.91 -0.51 4.01 4.68 2ol3H1 GLU 19 H 0.02 0.09 0.13 -0.55 8.60 8.30 2ol3H1 GLU 19 HA 0.04 0.08 0.61 -0.75 4.29 4.26 2ol3H1 GLU 19 HB2 0.03 -0.00 0.09 -0.04 2.09 2.17 2ol3H1 GLU 19 HB3 0.04 0.10 0.13 -0.04 1.99 2.22 2ol3H1 GLU 19 HG2 0.02 -0.08 0.03 -0.04 2.34 2.27 2ol3H1 GLU 19 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 2ol3H1 PRO 20 HA 0.07 0.08 0.59 -0.51 4.44 4.67 2ol3H1 PRO 20 HB2 0.14 -0.01 -0.13 -0.04 2.28 2.23 2ol3H1 PRO 20 HB3 0.12 -0.01 -0.31 -0.04 2.02 1.78 2ol3H1 PRO 20 HG2 0.09 0.05 0.05 -0.04 2.03 2.18 2ol3H1 PRO 20 HG3 0.08 -0.01 0.05 -0.04 2.03 2.11 2ol3H1 PRO 20 HD2 0.07 0.10 0.20 -0.04 3.68 4.01 2ol3H1 PRO 20 HD3 0.05 0.11 0.23 -0.04 3.65 4.01 2ol3H1 ARG 21 H 0.07 0.62 0.33 -0.55 8.46 8.93 2ol3H1 ARG 21 HA 0.08 0.06 0.65 -0.75 4.34 4.38 2ol3H1 ARG 21 HB2 0.03 0.08 0.11 -0.04 1.90 2.08 2ol3H1 ARG 21 HB3 0.04 -0.04 0.17 -0.04 1.80 1.93 2ol3H1 ARG 21 HG2 0.01 -0.01 -0.25 -0.04 1.67 1.38 2ol3H1 ARG 21 HG3 0.02 -0.07 0.04 -0.04 1.67 1.61 2ol3H1 ARG 21 HD2 0.00 0.07 -0.01 -0.04 3.22 3.24 2ol3H1 ARG 21 HD3 -0.00 -0.00 -0.05 -0.04 3.22 3.13 2ol3H1 PHE 22 H 0.20 0.14 0.27 -0.55 8.34 8.41 2ol3H1 PHE 22 HA 0.00 0.32 1.10 -0.75 4.62 5.29 2ol3H1 PHE 22 HB2 0.06 0.08 0.01 -0.04 3.15 3.25 2ol3H1 PHE 22 HB3 0.11 -0.05 0.17 -0.04 3.06 3.25 2ol3H1 PHE 22 HD2 0.10 -0.02 -0.14 -0.04 7.28 7.18 2ol3H1 PHE 22 HE2 -0.65 -0.04 -0.18 -0.04 7.38 6.47 2ol3H1 PHE 22 HZ -0.20 -0.04 -0.17 -0.04 7.32 6.87 2ol3H1 ILE 23 H -0.51 0.77 0.44 -0.55 8.25 8.40 2ol3H1 ILE 23 HA -0.11 0.41 1.11 -0.75 4.18 4.83 2ol3H1 ILE 23 HB -0.12 -0.05 0.15 -0.04 1.89 1.84 2ol3H1 ILE 23 HG12 -0.07 -0.03 0.05 -0.04 1.49 1.40 2ol3H1 ILE 23 HG13 -0.06 -0.07 -0.51 -0.04 1.21 0.54 2ol3H1 ILE 23 HG23 -0.07 -0.00 -0.14 -0.04 0.93 0.68 2ol3H1 ILE 23 HD13 -0.04 0.00 -0.06 -0.04 0.88 0.74 2ol3H1 SER 24 H 0.01 0.54 0.31 -0.55 8.46 8.77 2ol3H1 SER 24 HA -0.10 0.22 1.03 -0.75 4.49 4.89 2ol3H1 SER 24 HB2 -0.14 -0.01 -0.05 -0.04 3.95 3.71 2ol3H1 SER 24 HB3 0.15 -0.02 0.11 -0.04 3.93 4.14 2ol3H1 VAL 25 H 0.13 0.62 0.30 -0.55 8.24 8.73 2ol3H1 VAL 25 HA -0.09 0.19 1.11 -0.75 4.13 4.58 2ol3H1 VAL 25 HB 0.17 -0.02 0.15 -0.04 2.12 2.39 2ol3H1 VAL 25 HG13 -0.41 0.03 0.02 -0.04 0.97 0.57 2ol3H1 VAL 25 HG23 -0.02 -0.00 -0.09 -0.04 0.95 0.79 2ol3H1 GLY 26 H -0.31 0.64 0.38 -0.55 8.43 8.60 2ol3H1 GLY 26 HA2 -0.17 0.29 1.11 -0.51 4.01 4.72 2ol3H1 GLY 26 HA3 -0.41 -0.01 0.34 -0.51 4.01 3.43 2ol3H1 TYR 27 H 0.27 0.72 0.41 -0.55 8.29 9.14 2ol3H1 TYR 27 HA 0.30 0.31 0.84 -0.75 4.56 5.26 2ol3H1 TYR 27 HB2 0.15 -0.06 -0.07 -0.04 3.06 3.04 2ol3H1 TYR 27 HB3 0.09 -0.11 -0.27 -0.04 2.98 2.65 2ol3H1 TYR 27 HD2 0.09 0.02 -0.51 -0.04 7.15 6.70 2ol3H1 TYR 27 HE2 -0.16 0.02 -0.13 -0.04 6.85 6.54 2ol3H1 VAL 28 H 0.18 0.67 0.14 -0.55 8.24 8.68 2ol3H1 VAL 28 HA -0.02 0.29 1.01 -0.75 4.13 4.65 2ol3H1 VAL 28 HB -0.06 0.05 0.13 -0.04 2.12 2.20 2ol3H1 VAL 28 HG13 -0.11 0.01 -0.10 -0.04 0.97 0.73 2ol3H1 VAL 28 HG23 -0.99 -0.02 -0.13 -0.04 0.95 -0.23 2ol3H1 ASP 29 H 0.09 0.54 0.27 -0.55 8.40 8.76 2ol3H1 ASP 29 HA 0.10 0.01 0.37 -0.75 4.63 4.35 2ol3H1 ASP 29 HB2 0.06 0.21 0.06 -0.04 2.71 3.00 2ol3H1 ASP 29 HB3 0.09 0.07 0.24 -0.04 2.70 3.06 2ol3H1 ASN 30 H 0.14 0.03 -0.24 -0.55 8.53 7.91 2ol3H1 ASN 30 HA 0.06 -0.06 0.15 -0.75 4.76 4.16 2ol3H1 ASN 30 HB2 0.06 0.32 -0.22 -0.04 2.88 2.99 2ol3H1 ASN 30 HB3 0.04 -0.03 0.16 -0.04 2.79 2.93 2ol3H1 ASN 30 HD21 -0.02 -0.01 -0.07 -0.04 7.03 6.89 2ol3H1 ASN 30 HD22 -0.03 0.01 -0.02 -0.04 7.74 7.66 2ol3H1 THR 31 H 0.23 0.24 -0.74 -0.55 8.28 7.46 2ol3H1 THR 31 HA 0.26 0.15 0.96 -0.75 4.39 5.00 2ol3H1 THR 31 HB 0.23 0.16 0.14 -0.04 4.32 4.82 2ol3H1 THR 31 HG23 0.27 0.01 -0.12 -0.04 1.22 1.34 2ol3H1 GLU 32 H 0.13 0.16 0.08 -0.55 8.60 8.42 2ol3H1 GLU 32 HA -0.53 0.20 0.63 -0.75 4.29 3.83 2ol3H1 GLU 32 HB2 -0.43 -0.02 0.10 -0.04 2.09 1.70 2ol3H1 GLU 32 HB3 -0.10 0.01 0.12 -0.04 1.99 1.98 2ol3H1 GLU 32 HG2 -0.21 -0.05 -0.20 -0.04 2.34 1.85 2ol3H1 GLU 32 HG3 -0.43 0.08 0.15 -0.04 2.34 2.11 2ol3H1 PHE 33 H -0.01 0.49 0.43 -0.55 8.34 8.70 2ol3H1 PHE 33 HA -0.22 0.12 0.86 -0.75 4.62 4.63 2ol3H1 PHE 33 HB2 -0.48 -0.05 0.09 -0.04 3.15 2.67 2ol3H1 PHE 33 HB3 0.13 0.15 -0.13 -0.04 3.06 3.17 2ol3H1 PHE 33 HD2 -0.33 0.05 -0.30 -0.04 7.28 6.66 2ol3H1 PHE 33 HE2 -1.14 -0.01 -0.12 -0.04 7.38 6.07 2ol3H1 PHE 33 HZ -0.18 -0.01 -0.10 -0.04 7.32 6.99 2ol3H1 VAL 34 H -0.53 0.30 0.38 -0.55 8.24 7.84 2ol3H1 VAL 34 HA -0.38 0.18 0.81 -0.75 4.13 3.99 2ol3H1 VAL 34 HB -0.97 0.06 -0.01 -0.04 2.12 1.16 2ol3H1 VAL 34 HG13 -0.39 0.03 -0.12 -0.04 0.97 0.45 2ol3H1 VAL 34 HG23 -1.19 -0.05 -0.05 -0.04 0.95 -0.39 2ol3H1 ARG 35 H -0.44 0.65 0.28 -0.55 8.46 8.40 2ol3H1 ARG 35 HA -0.22 0.18 0.75 -0.75 4.34 4.28 2ol3H1 ARG 35 HB2 -0.21 0.05 -0.07 -0.04 1.90 1.63 2ol3H1 ARG 35 HB3 -0.18 0.02 -0.05 -0.04 1.80 1.55 2ol3H1 ARG 35 HG2 -0.11 -0.05 -0.19 -0.04 1.67 1.28 2ol3H1 ARG 35 HG3 -0.10 -0.01 0.04 -0.04 1.67 1.56 2ol3H1 ARG 35 HD2 -0.12 0.03 -0.08 -0.04 3.22 3.01 2ol3H1 ARG 35 HD3 -0.09 -0.02 -0.08 -0.04 3.22 2.98 2ol3H1 PHE 36 H 0.02 0.38 0.22 -0.55 8.34 8.40 2ol3H1 PHE 36 HA -0.02 0.25 0.83 -0.75 4.62 4.92 2ol3H1 PHE 36 HB2 0.16 0.03 -0.13 -0.04 3.15 3.17 2ol3H1 PHE 36 HB3 0.10 -0.08 0.16 -0.04 3.06 3.20 2ol3H1 PHE 36 HD2 0.22 -0.05 -0.40 -0.04 7.28 7.02 2ol3H1 PHE 36 HE2 0.16 0.05 -0.31 -0.04 7.38 7.24 2ol3H1 PHE 36 HZ 0.06 0.04 -0.13 -0.04 7.32 7.25 2ol3H1 ASP 37 H -0.37 0.28 0.16 -0.55 8.40 7.92 2ol3H1 ASP 37 HA -0.16 0.25 1.11 -0.75 4.63 5.07 2ol3H1 ASP 37 HB2 -0.13 0.01 0.01 -0.04 2.71 2.56 2ol3H1 ASP 37 HB3 -0.17 0.01 0.12 -0.04 2.70 2.62 2ol3H1 SER 38 H -0.08 0.60 0.34 -0.55 8.46 8.78 2ol3H1 SER 38 HA -0.24 0.12 0.57 -0.75 4.49 4.18 2ol3H1 SER 38 HB2 0.10 0.04 0.17 -0.04 3.95 4.22 2ol3H1 SER 38 HB3 0.21 0.08 0.27 -0.04 3.93 4.45 2ol3H1 ASP 39 H -0.08 0.01 -0.14 -0.55 8.40 7.64 2ol3H1 ASP 39 HA -0.03 0.19 0.59 -0.75 4.63 4.64 2ol3H1 ASP 39 HB2 -0.04 -0.08 0.05 -0.04 2.71 2.61 2ol3H1 ASP 39 HB3 -0.03 0.02 0.07 -0.04 2.70 2.72 2ol3H1 ALA 40 H -0.14 0.16 -0.62 -0.55 8.40 7.26 2ol3H1 ALA 40 HA -0.07 0.06 0.57 -0.75 4.34 4.15 2ol3H1 ALA 40 HB3 -0.13 0.01 0.01 -0.04 1.41 1.26 2ol3H1 GLU 41 H -0.05 0.09 0.08 -0.55 8.60 8.17 2ol3H1 GLU 41 HA -0.03 0.05 0.47 -0.75 4.29 4.03 2ol3H1 GLU 41 HB2 -0.03 0.00 0.11 -0.04 2.09 2.13 2ol3H1 GLU 41 HB3 -0.02 -0.00 0.03 -0.04 1.99 1.96 2ol3H1 GLU 41 HG2 -0.03 -0.03 0.11 -0.04 2.34 2.34 2ol3H1 GLU 41 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 2ol3H1 ASN 42 H -0.02 0.10 0.16 -0.55 8.53 8.22 2ol3H1 ASN 42 HA 0.01 0.01 0.36 -0.75 4.76 4.37 2ol3H1 ASN 42 HB2 -0.00 -0.07 -0.01 -0.04 2.88 2.76 2ol3H1 ASN 42 HB3 -0.01 0.14 0.05 -0.04 2.79 2.94 2ol3H1 ASN 42 HD21 0.02 -0.04 -0.06 -0.04 7.03 6.91 2ol3H1 ASN 42 HD22 0.00 0.02 0.07 -0.04 7.74 7.79 2ol3H1 PRO 43 HA -0.15 -0.00 0.27 -0.51 4.44 4.04 2ol3H1 PRO 43 HB2 -0.32 -0.07 -0.08 -0.04 2.28 1.78 2ol3H1 PRO 43 HB3 -0.30 0.13 0.16 -0.04 2.02 1.98 2ol3H1 PRO 43 HG2 0.13 -0.03 0.09 -0.04 2.03 2.18 2ol3H1 PRO 43 HG3 0.05 0.04 0.12 -0.04 2.03 2.19 2ol3H1 PRO 43 HD2 0.02 -0.02 0.20 -0.04 3.68 3.84 2ol3H1 PRO 43 HD3 -0.03 0.34 0.18 -0.04 3.65 4.10 2ol3H1 ARG 44 H -0.05 0.19 0.25 -0.55 8.46 8.29 2ol3H1 ARG 44 HA 0.27 0.14 0.81 -0.75 4.34 4.80 2ol3H1 ARG 44 HB2 0.02 -0.02 0.03 -0.04 1.90 1.88 2ol3H1 ARG 44 HB3 0.09 -0.02 -0.04 -0.04 1.80 1.79 2ol3H1 ARG 44 HG2 0.07 0.18 -0.32 -0.04 1.67 1.56 2ol3H1 ARG 44 HG3 0.01 0.09 -0.08 -0.04 1.67 1.65 2ol3H1 ARG 44 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.15 2ol3H1 ARG 44 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 2ol3H1 TYR 45 H 0.39 0.18 0.10 -0.55 8.29 8.41 2ol3H1 TYR 45 HA 0.32 0.25 0.74 -0.75 4.56 5.11 2ol3H1 TYR 45 HB2 0.09 -0.04 -0.03 -0.04 3.06 3.04 2ol3H1 TYR 45 HB3 0.21 0.05 0.19 -0.04 2.98 3.39 2ol3H1 TYR 45 HD2 0.20 -0.00 -0.10 -0.04 7.15 7.21 2ol3H1 TYR 45 HE2 -0.06 -0.01 -0.12 -0.04 6.85 6.62 2ol3H1 GLU 46 H -0.01 0.43 0.29 -0.55 8.60 8.75 2ol3H1 GLU 46 HA -0.24 0.10 0.43 -0.75 4.29 3.83 2ol3H1 GLU 46 HB2 -0.14 -0.07 0.05 -0.04 2.09 1.89 2ol3H1 GLU 46 HB3 -0.18 0.09 -0.04 -0.04 1.99 1.82 2ol3H1 GLU 46 HG2 -0.06 0.10 -0.01 -0.04 2.34 2.32 2ol3H1 GLU 46 HG3 -0.11 -0.04 0.01 -0.04 2.34 2.16 2ol3H1 PRO 47 HA -0.01 0.10 0.75 -0.51 4.44 4.77 2ol3H1 PRO 47 HB2 -0.16 0.07 -0.03 -0.04 2.28 2.12 2ol3H1 PRO 47 HB3 -0.28 0.05 0.02 -0.04 2.02 1.78 2ol3H1 PRO 47 HG2 -0.32 0.02 0.12 -0.04 2.03 1.81 2ol3H1 PRO 47 HG3 -0.62 0.04 0.06 -0.04 2.03 1.48 2ol3H1 PRO 47 HD2 -0.41 0.06 0.19 -0.04 3.68 3.48 2ol3H1 PRO 47 HD3 -1.06 0.17 0.20 -0.04 3.65 2.91 2ol3H1 ARG 48 H -0.22 0.31 -0.21 -0.55 8.46 7.78 2ol3H1 ARG 48 HA -0.16 0.15 0.44 -0.75 4.34 4.01 2ol3H1 ARG 48 HB2 -0.17 -0.05 -0.47 -0.04 1.90 1.17 2ol3H1 ARG 48 HB3 -0.13 0.02 -0.16 -0.04 1.80 1.49 2ol3H1 ARG 48 HG2 -0.25 -0.04 -0.36 -0.04 1.67 0.97 2ol3H1 ARG 48 HG3 -0.23 0.02 -0.35 -0.04 1.67 1.06 2ol3H1 ARG 48 HD2 -0.16 0.08 -0.34 -0.04 3.22 2.76 2ol3H1 ARG 48 HD3 -0.17 -0.04 -0.23 -0.04 3.22 2.73 2ol3H1 ALA 49 H -0.29 0.18 0.00 -0.55 8.40 7.75 2ol3H1 ALA 49 HA -0.12 0.22 0.91 -0.75 4.34 4.60 2ol3H1 ALA 49 HB3 -0.41 0.04 0.07 -0.04 1.41 1.06 2ol3H1 ARG 50 H -0.05 0.21 0.13 -0.55 8.46 8.20 2ol3H1 ARG 50 HA -0.07 0.11 0.40 -0.75 4.34 4.03 2ol3H1 ARG 50 HB2 0.10 -0.03 0.17 -0.04 1.90 2.11 2ol3H1 ARG 50 HB3 0.05 0.04 0.03 -0.04 1.80 1.88 2ol3H1 ARG 50 HG2 -0.02 0.01 0.09 -0.04 1.67 1.71 2ol3H1 ARG 50 HG3 0.02 0.04 0.06 -0.04 1.67 1.76 2ol3H1 ARG 50 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 2ol3H1 ARG 50 HD3 -0.02 -0.01 0.05 -0.04 3.22 3.19 2ol3H1 TRP 51 H 0.14 0.11 -0.08 -0.55 7.97 7.59 2ol3H1 TRP 51 HA 0.07 0.07 0.29 -0.75 4.62 4.29 2ol3H1 TRP 51 HB2 0.07 0.47 0.24 -0.04 3.23 3.97 2ol3H1 TRP 51 HB3 0.05 -0.08 0.20 -0.04 3.23 3.36 2ol3H1 TRP 51 HD1 0.04 -0.05 0.06 -0.04 7.22 7.22 2ol3H1 TRP 51 HE1 0.05 0.06 -0.02 -0.04 10.20 10.25 2ol3H1 TRP 51 HE3 0.11 0.02 -0.43 -0.04 7.59 7.26 2ol3H1 TRP 51 HZ2 -0.00 0.04 -0.06 -0.04 7.44 7.37 2ol3H1 TRP 51 HZ3 0.16 -0.06 -0.04 -0.04 7.13 7.15 2ol3H1 TRP 51 HH2 -0.34 -0.06 -0.11 -0.04 7.19 6.63 2ol3H1 MET 52 H -0.41 0.34 -0.94 -0.55 8.47 6.92 2ol3H1 MET 52 HA 0.01 0.15 0.76 -0.75 4.52 4.69 2ol3H1 MET 52 HB2 -0.35 0.23 0.14 -0.04 2.15 2.13 2ol3H1 MET 52 HB3 0.22 -0.06 0.07 -0.04 2.03 2.22 2ol3H1 MET 52 HG2 -1.78 -0.06 -0.07 -0.04 2.63 0.68 2ol3H1 MET 52 HG3 -0.34 0.18 0.10 -0.04 2.56 2.46 2ol3H1 MET 52 HE3 -0.07 -0.01 -0.01 -0.04 2.10 1.96 2ol3H1 GLU 53 H 0.01 0.68 0.14 -0.55 8.60 8.88 2ol3H1 GLU 53 HA 0.09 0.03 0.41 -0.75 4.29 4.06 2ol3H1 GLU 53 HB2 0.02 0.17 0.19 -0.04 2.09 2.43 2ol3H1 GLU 53 HB3 0.01 -0.04 0.12 -0.04 1.99 2.04 2ol3H1 GLU 53 HG2 -0.12 -0.03 0.09 -0.04 2.34 2.24 2ol3H1 GLU 53 HG3 -0.13 0.00 0.07 -0.04 2.34 2.24 2ol3H1 GLN 54 H 0.18 0.14 -0.90 -0.55 8.47 7.34 2ol3H1 GLN 54 HA 0.14 0.11 0.54 -0.75 4.36 4.40 2ol3H1 GLN 54 HB2 0.12 -0.06 0.14 -0.04 2.15 2.32 2ol3H1 GLN 54 HB3 0.15 -0.01 0.01 -0.04 2.02 2.12 2ol3H1 GLN 54 HG2 0.22 0.19 -0.02 -0.04 2.40 2.75 2ol3H1 GLN 54 HG3 0.16 -0.08 -0.13 -0.04 2.39 2.29 2ol3H1 GLN 54 HE21 0.10 -0.02 0.05 -0.04 6.97 7.07 2ol3H1 GLN 54 HE22 0.11 -0.06 0.06 -0.04 7.69 7.75 2ol3H1 GLU 55 H 0.41 0.32 -0.39 -0.55 8.60 8.39 2ol3H1 GLU 55 HA 0.09 0.08 0.87 -0.75 4.29 4.58 2ol3H1 GLU 55 HB2 0.24 0.12 0.12 -0.04 2.09 2.52 2ol3H1 GLU 55 HB3 -0.36 -0.11 0.03 -0.04 1.99 1.51 2ol3H1 GLU 55 HG2 0.05 0.07 -0.05 -0.04 2.34 2.36 2ol3H1 GLU 55 HG3 -0.57 -0.03 0.03 -0.04 2.34 1.72 2ol3H1 GLY 56 H 0.11 0.09 0.18 -0.55 8.43 8.26 2ol3H1 GLY 56 HA2 0.21 0.21 0.46 -0.51 4.01 4.37 2ol3H1 GLY 56 HA3 0.15 -0.03 0.39 -0.51 4.01 4.01 2ol3H1 PRO 57 HA 0.53 0.11 0.42 -0.51 4.44 5.00 2ol3H1 PRO 57 HB2 0.14 0.03 0.04 -0.04 2.28 2.45 2ol3H1 PRO 57 HB3 0.16 0.10 0.14 -0.04 2.02 2.39 2ol3H1 PRO 57 HG2 0.12 -0.01 0.04 -0.04 2.03 2.14 2ol3H1 PRO 57 HG3 0.11 0.10 0.08 -0.04 2.03 2.28 2ol3H1 PRO 57 HD2 0.15 0.06 0.26 -0.04 3.68 4.10 2ol3H1 PRO 57 HD3 0.18 0.25 0.23 -0.04 3.65 4.27 2ol3H1 GLU 58 H 0.16 0.07 -0.50 -0.55 8.60 7.78 2ol3H1 GLU 58 HA 0.08 0.11 0.44 -0.75 4.29 4.16 2ol3H1 GLU 58 HB2 0.09 0.02 0.07 -0.04 2.09 2.23 2ol3H1 GLU 58 HB3 0.10 -0.01 0.02 -0.04 1.99 2.06 2ol3H1 GLU 58 HG2 0.06 0.01 -0.09 -0.04 2.34 2.29 2ol3H1 GLU 58 HG3 0.05 0.01 0.05 -0.04 2.34 2.40 2ol3H1 TYR 59 H 0.15 0.24 -0.11 -0.55 8.29 8.02 2ol3H1 TYR 59 HA -0.14 0.03 0.48 -0.75 4.56 4.18 2ol3H1 TYR 59 HB2 -0.10 -0.03 0.12 -0.04 3.06 3.01 2ol3H1 TYR 59 HB3 -0.40 0.25 0.14 -0.04 2.98 2.92 2ol3H1 TYR 59 HD2 -1.26 0.02 -0.06 -0.04 7.15 5.82 2ol3H1 TYR 59 HE2 -1.04 0.03 -0.06 -0.04 6.85 5.75 2ol3H1 TRP 60 H 0.02 0.34 -0.17 -0.55 7.97 7.62 2ol3H1 TRP 60 HA -0.16 0.05 0.29 -0.75 4.62 4.05 2ol3H1 TRP 60 HB2 0.07 0.03 0.09 -0.04 3.23 3.38 2ol3H1 TRP 60 HB3 0.07 0.03 0.05 -0.04 3.23 3.34 2ol3H1 TRP 60 HD1 0.14 -0.11 -0.39 -0.04 7.22 6.83 2ol3H1 TRP 60 HE1 0.14 0.26 -0.04 -0.04 10.20 10.52 2ol3H1 TRP 60 HE3 0.29 0.10 0.10 -0.04 7.59 8.04 2ol3H1 TRP 60 HZ2 0.06 0.32 -0.03 -0.04 7.44 7.75 2ol3H1 TRP 60 HZ3 0.12 -0.03 -0.26 -0.04 7.13 6.92 2ol3H1 TRP 60 HH2 -0.01 -0.04 0.00 -0.04 7.19 7.10 2ol3H1 GLU 61 H 0.11 0.44 -0.33 -0.55 8.60 8.27 2ol3H1 GLU 61 HA 0.05 0.06 0.57 -0.75 4.29 4.21 2ol3H1 GLU 61 HB2 0.08 0.06 0.13 -0.04 2.09 2.31 2ol3H1 GLU 61 HB3 0.03 0.06 0.15 -0.04 1.99 2.19 2ol3H1 GLU 61 HG2 0.02 -0.01 -0.00 -0.04 2.34 2.30 2ol3H1 GLU 61 HG3 -0.01 -0.03 -0.14 -0.04 2.34 2.12 2ol3H1 ARG 62 H -0.12 0.50 -0.12 -0.55 8.46 8.17 2ol3H1 ARG 62 HA -0.12 0.02 0.45 -0.75 4.34 3.93 2ol3H1 ARG 62 HB2 -0.10 0.16 0.21 -0.04 1.90 2.14 2ol3H1 ARG 62 HB3 -0.30 0.06 0.26 -0.04 1.80 1.78 2ol3H1 ARG 62 HG2 -0.19 -0.04 -0.10 -0.04 1.67 1.30 2ol3H1 ARG 62 HG3 -0.09 -0.02 0.03 -0.04 1.67 1.55 2ol3H1 ARG 62 HD2 0.00 0.00 -0.01 -0.04 3.22 3.17 2ol3H1 ARG 62 HD3 -0.06 -0.01 -0.00 -0.04 3.22 3.11 2ol3H1 GLU 63 H -0.58 0.71 0.04 -0.55 8.60 8.22 2ol3H1 GLU 63 HA -0.57 -0.01 0.31 -0.75 4.29 3.25 2ol3H1 GLU 63 HB2 -1.22 0.13 0.05 -0.04 2.09 1.01 2ol3H1 GLU 63 HB3 -2.04 -0.03 -0.03 -0.04 1.99 -0.15 2ol3H1 GLU 63 HG2 -1.19 0.03 0.03 -0.04 2.34 1.16 2ol3H1 GLU 63 HG3 -1.25 0.02 -0.04 -0.04 2.34 1.02 2ol3H1 THR 64 H -0.24 0.38 -0.47 -0.55 8.28 7.41 2ol3H1 THR 64 HA -0.19 -0.01 0.52 -0.75 4.39 3.95 2ol3H1 THR 64 HB -0.00 0.11 0.21 -0.04 4.32 4.60 2ol3H1 THR 64 HG23 0.15 -0.01 -0.03 -0.04 1.22 1.29 2ol3H1 GLN 65 H -0.14 0.61 -0.05 -0.55 8.47 8.34 2ol3H1 GLN 65 HA -0.10 0.02 0.48 -0.75 4.36 4.01 2ol3H1 GLN 65 HB2 -0.10 0.14 0.18 -0.04 2.15 2.33 2ol3H1 GLN 65 HB3 -0.08 -0.07 0.07 -0.04 2.02 1.90 2ol3H1 GLN 65 HG2 -0.04 0.18 0.12 -0.04 2.40 2.62 2ol3H1 GLN 65 HG3 -0.04 -0.05 0.04 -0.04 2.39 2.30 2ol3H1 GLN 65 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 2ol3H1 GLN 65 HE22 0.00 0.03 0.00 -0.04 7.69 7.68 2ol3H1 LYS 66 H -0.25 0.42 -0.34 -0.55 8.42 7.70 2ol3H1 LYS 66 HA -0.15 0.03 0.44 -0.75 4.32 3.89 2ol3H1 LYS 66 HB2 -0.32 0.13 0.12 -0.04 1.87 1.76 2ol3H1 LYS 66 HB3 -0.21 -0.06 -0.04 -0.04 1.79 1.44 2ol3H1 LYS 66 HG2 -0.15 -0.05 -0.03 -0.04 1.46 1.19 2ol3H1 LYS 66 HG3 -0.20 0.20 -0.05 -0.04 1.46 1.37 2ol3H1 LYS 66 HD2 -0.23 -0.03 -0.14 -0.04 1.69 1.26 2ol3H1 LYS 66 HD3 -0.37 -0.03 -0.13 -0.04 1.68 1.12 2ol3H1 LYS 66 HE2 -0.23 -0.00 -0.07 -0.04 2.99 2.65 2ol3H1 LYS 66 HE3 -0.14 -0.01 -0.06 -0.04 2.99 2.74 2ol3H1 ALA 67 H -0.34 0.55 -0.13 -0.55 8.40 7.94 2ol3H1 ALA 67 HA -0.13 -0.02 0.34 -0.75 4.34 3.77 2ol3H1 ALA 67 HB3 -0.69 0.05 0.06 -0.04 1.41 0.79 2ol3H1 LYS 68 H -0.33 0.61 -0.11 -0.55 8.42 8.03 2ol3H1 LYS 68 HA -0.11 0.00 0.33 -0.75 4.32 3.79 2ol3H1 LYS 68 HB2 -0.10 0.10 0.13 -0.04 1.87 1.95 2ol3H1 LYS 68 HB3 -0.05 -0.03 -0.04 -0.04 1.79 1.64 2ol3H1 LYS 68 HG2 0.11 -0.04 0.03 -0.04 1.46 1.52 2ol3H1 LYS 68 HG3 0.02 0.07 0.03 -0.04 1.46 1.54 2ol3H1 LYS 68 HD2 -0.01 -0.01 -0.08 -0.04 1.69 1.55 2ol3H1 LYS 68 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 2ol3H1 LYS 68 HE2 0.16 0.10 -0.02 -0.04 2.99 3.19 2ol3H1 LYS 68 HE3 0.06 -0.03 -0.03 -0.04 2.99 2.96 2ol3H1 GLY 69 H -0.15 0.43 -0.43 -0.55 8.43 7.74 2ol3H1 GLY 69 HA2 -0.08 0.01 0.44 -0.51 4.01 3.87 2ol3H1 GLY 69 HA3 -0.09 0.10 0.30 -0.51 4.01 3.81 2ol3H1 ASN 70 H -0.15 0.64 -0.02 -0.55 8.53 8.45 2ol3H1 ASN 70 HA 0.06 -0.03 0.52 -0.75 4.76 4.55 2ol3H1 ASN 70 HB2 -0.06 0.14 0.17 -0.04 2.88 3.08 2ol3H1 ASN 70 HB3 0.20 -0.08 -0.07 -0.04 2.79 2.81 2ol3H1 ASN 70 HD21 -0.05 -0.04 -0.10 -0.04 7.03 6.80 2ol3H1 ASN 70 HD22 -0.00 -0.02 -0.15 -0.04 7.74 7.54 2ol3H1 GLU 71 H -0.60 0.88 -0.08 -0.55 8.60 8.25 2ol3H1 GLU 71 HA -1.55 -0.04 0.32 -0.75 4.29 2.27 2ol3H1 GLU 71 HB2 -0.91 -0.05 0.02 -0.04 2.09 1.11 2ol3H1 GLU 71 HB3 -0.33 0.23 0.14 -0.04 1.99 1.98 2ol3H1 GLU 71 HG2 -0.11 0.00 -0.26 -0.04 2.34 1.94 2ol3H1 GLU 71 HG3 -0.10 -0.06 0.05 -0.04 2.34 2.19 2ol3H1 GLN 72 H -0.16 0.32 -0.64 -0.55 8.47 7.44 2ol3H1 GLN 72 HA -0.03 0.06 0.52 -0.75 4.36 4.15 2ol3H1 GLN 72 HB2 -0.05 0.26 0.21 -0.04 2.15 2.53 2ol3H1 GLN 72 HB3 -0.03 -0.07 -0.00 -0.04 2.02 1.88 2ol3H1 GLN 72 HG2 -0.07 0.32 0.08 -0.04 2.40 2.69 2ol3H1 GLN 72 HG3 -0.04 -0.05 0.02 -0.04 2.39 2.28 2ol3H1 GLN 72 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 2ol3H1 GLN 72 HE22 -0.02 -0.02 0.05 -0.04 7.69 7.66 2ol3H1 SER 73 H -0.00 0.46 0.07 -0.55 8.46 8.44 2ol3H1 SER 73 HA -0.02 0.04 0.41 -0.75 4.49 4.17 2ol3H1 SER 73 HB2 -0.01 0.06 0.14 -0.04 3.95 4.10 2ol3H1 SER 73 HB3 0.03 0.07 0.12 -0.04 3.93 4.11 2ol3H1 PHE 74 H 0.26 0.66 -0.31 -0.55 8.34 8.40 2ol3H1 PHE 74 HA 0.09 -0.04 0.41 -0.75 4.62 4.33 2ol3H1 PHE 74 HB2 0.04 0.18 0.05 -0.04 3.15 3.38 2ol3H1 PHE 74 HB3 0.21 -0.03 -0.10 -0.04 3.06 3.10 2ol3H1 PHE 74 HD2 0.16 0.21 -0.03 -0.04 7.28 7.58 2ol3H1 PHE 74 HE2 0.21 -0.02 -0.14 -0.04 7.38 7.39 2ol3H1 PHE 74 HZ 0.19 -0.02 -0.13 -0.04 7.32 7.32 2ol3H1 ARG 75 H 0.12 0.47 -0.23 -0.55 8.46 8.26 2ol3H1 ARG 75 HA 0.11 -0.02 0.40 -0.75 4.34 4.08 2ol3H1 ARG 75 HB2 0.04 0.26 0.27 -0.04 1.90 2.43 2ol3H1 ARG 75 HB3 0.03 0.03 0.02 -0.04 1.80 1.84 2ol3H1 ARG 75 HG2 0.04 -0.04 0.06 -0.04 1.67 1.68 2ol3H1 ARG 75 HG3 0.07 -0.06 0.12 -0.04 1.67 1.76 2ol3H1 ARG 75 HD2 0.05 -0.05 0.08 -0.04 3.22 3.26 2ol3H1 ARG 75 HD3 0.04 0.13 0.05 -0.04 3.22 3.39 2ol3H1 VAL 76 H 0.02 0.33 -0.57 -0.55 8.24 7.46 2ol3H1 VAL 76 HA -0.02 0.07 0.57 -0.75 4.13 4.00 2ol3H1 VAL 76 HB -0.04 0.25 0.20 -0.04 2.12 2.49 2ol3H1 VAL 76 HG13 -0.06 -0.03 -0.14 -0.04 0.97 0.70 2ol3H1 VAL 76 HG23 -0.02 0.03 -0.01 -0.04 0.95 0.91 2ol3H1 ASP 77 H -0.06 0.50 0.07 -0.55 8.40 8.37 2ol3H1 ASP 77 HA -0.14 -0.01 0.38 -0.75 4.63 4.11 2ol3H1 ASP 77 HB2 -0.15 0.08 0.18 -0.04 2.71 2.78 2ol3H1 ASP 77 HB3 -0.18 -0.08 0.03 -0.04 2.70 2.42 2ol3H1 LEU 78 H 0.04 0.68 -0.11 -0.55 8.37 8.43 2ol3H1 LEU 78 HA 0.03 -0.05 0.30 -0.75 4.35 3.88 2ol3H1 LEU 78 HB2 0.08 0.16 0.01 -0.04 1.64 1.85 2ol3H1 LEU 78 HB3 0.11 -0.00 -0.08 -0.04 1.64 1.64 2ol3H1 LEU 78 HG 0.21 0.08 -0.02 -0.04 1.64 1.86 2ol3H1 LEU 78 HD13 0.16 -0.01 -0.17 -0.04 0.93 0.87 2ol3H1 LEU 78 HD23 0.26 0.00 -0.11 -0.04 0.89 1.01 2ol3H1 ARG 79 H -0.03 0.34 -0.47 -0.55 8.46 7.75 2ol3H1 ARG 79 HA -0.03 0.06 0.49 -0.75 4.34 4.10 2ol3H1 ARG 79 HB2 -0.05 0.19 0.15 -0.04 1.90 2.14 2ol3H1 ARG 79 HB3 -0.06 -0.06 0.03 -0.04 1.80 1.67 2ol3H1 ARG 79 HG2 0.00 -0.03 0.03 -0.04 1.67 1.63 2ol3H1 ARG 79 HG3 0.01 0.14 0.08 -0.04 1.67 1.86 2ol3H1 ARG 79 HD2 -0.02 -0.04 0.02 -0.04 3.22 3.14 2ol3H1 ARG 79 HD3 -0.00 -0.04 0.02 -0.04 3.22 3.16 2ol3H1 THR 80 H -0.16 0.46 -0.10 -0.55 8.28 7.92 2ol3H1 THR 80 HA -0.33 0.05 0.39 -0.75 4.39 3.75 2ol3H1 THR 80 HB -0.31 0.05 0.15 -0.04 4.32 4.17 2ol3H1 THR 80 HG23 -0.67 -0.03 -0.06 -0.04 1.22 0.42 2ol3H1 LEU 81 H -0.29 0.63 -0.06 -0.55 8.37 8.11 2ol3H1 LEU 81 HA -0.28 -0.01 0.46 -0.75 4.35 3.77 2ol3H1 LEU 81 HB2 -0.41 0.14 0.07 -0.04 1.64 1.40 2ol3H1 LEU 81 HB3 -0.63 -0.02 -0.06 -0.04 1.64 0.88 2ol3H1 LEU 81 HG -0.35 0.07 -0.04 -0.04 1.64 1.27 2ol3H1 LEU 81 HD13 -0.81 -0.01 -0.08 -0.04 0.93 -0.01 2ol3H1 LEU 81 HD23 -0.30 -0.02 -0.05 -0.04 0.89 0.48 2ol3H1 LEU 82 H -0.13 0.50 -0.18 -0.55 8.37 8.01 2ol3H1 LEU 82 HA -0.00 -0.00 0.35 -0.75 4.35 3.94 2ol3H1 LEU 82 HB2 -0.03 0.25 0.26 -0.04 1.64 2.07 2ol3H1 LEU 82 HB3 -0.05 0.12 0.02 -0.04 1.64 1.69 2ol3H1 LEU 82 HG 0.02 0.13 -0.08 -0.04 1.64 1.67 2ol3H1 LEU 82 HD13 0.03 0.01 -0.04 -0.04 0.93 0.89 2ol3H1 LEU 82 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 2ol3H1 GLY 83 H -0.21 0.31 -0.72 -0.55 8.43 7.26 2ol3H1 GLY 83 HA2 -0.05 0.07 0.70 -0.51 4.01 4.22 2ol3H1 GLY 83 HA3 -0.15 0.07 0.28 -0.51 4.01 3.70 2ol3H1 TYR 84 H -0.22 0.33 -0.01 -0.55 8.29 7.84 2ol3H1 TYR 84 HA -0.18 0.06 0.55 -0.75 4.56 4.23 2ol3H1 TYR 84 HB2 -0.53 0.06 0.21 -0.04 3.06 2.76 2ol3H1 TYR 84 HB3 -0.50 -0.13 0.07 -0.04 2.98 2.38 2ol3H1 TYR 84 HD2 -0.24 -0.02 -0.01 -0.04 7.15 6.84 2ol3H1 TYR 84 HE2 -0.19 -0.03 -0.06 -0.04 6.85 6.54 2ol3H1 TYR 85 H 0.06 0.47 -0.21 -0.55 8.29 8.06 2ol3H1 TYR 85 HA 0.06 0.11 0.71 -0.75 4.56 4.69 2ol3H1 TYR 85 HB2 0.04 0.08 -0.06 -0.04 3.06 3.08 2ol3H1 TYR 85 HB3 0.07 -0.00 0.01 -0.04 2.98 3.03 2ol3H1 TYR 85 HD2 0.01 0.06 -0.09 -0.04 7.15 7.09 2ol3H1 TYR 85 HE2 -0.08 -0.07 -0.03 -0.04 6.85 6.63 2ol3H1 ASN 86 H 0.06 0.07 -0.49 -0.55 8.53 7.63 2ol3H1 ASN 86 HA 0.03 0.03 0.37 -0.75 4.76 4.44 2ol3H1 ASN 86 HB2 0.06 0.09 0.09 -0.04 2.88 3.08 2ol3H1 ASN 86 HB3 0.04 -0.07 0.12 -0.04 2.79 2.84 2ol3H1 ASN 86 HD21 0.03 0.00 -0.12 -0.04 7.03 6.90 2ol3H1 ASN 86 HD22 0.06 0.02 -0.35 -0.04 7.74 7.42 2ol3H1 GLN 87 H 0.06 0.64 0.15 -0.55 8.47 8.77 2ol3H1 GLN 87 HA 0.07 0.13 0.90 -0.75 4.36 4.71 2ol3H1 GLN 87 HB2 0.01 0.01 0.01 -0.04 2.15 2.14 2ol3H1 GLN 87 HB3 0.10 -0.03 0.04 -0.04 2.02 2.09 2ol3H1 GLN 87 HG2 0.10 0.16 -0.29 -0.04 2.40 2.33 2ol3H1 GLN 87 HG3 0.15 -0.08 -0.25 -0.04 2.39 2.16 2ol3H1 GLN 87 HE21 0.24 -0.04 -0.10 -0.04 6.97 7.02 2ol3H1 GLN 87 HE22 0.27 -0.02 -0.18 -0.04 7.69 7.71 2ol3H1 SER 88 H 0.08 0.10 0.14 -0.55 8.46 8.23 2ol3H1 SER 88 HA 0.04 0.06 0.36 -0.75 4.49 4.20 2ol3H1 SER 88 HB2 0.04 0.07 0.13 -0.04 3.95 4.15 2ol3H1 SER 88 HB3 0.06 0.04 0.15 -0.04 3.93 4.15 2ol3H1 LYS 89 H 0.04 0.11 0.21 -0.55 8.42 8.22 2ol3H1 LYS 89 HA 0.07 0.20 0.48 -0.75 4.32 4.31 2ol3H1 LYS 89 HB2 0.03 -0.05 0.10 -0.04 1.87 1.91 2ol3H1 LYS 89 HB3 0.03 0.01 0.10 -0.04 1.79 1.89 2ol3H1 LYS 89 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 2ol3H1 LYS 89 HG3 0.02 0.11 0.01 -0.04 1.46 1.57 2ol3H1 LYS 89 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 2ol3H1 LYS 89 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 2ol3H1 LYS 89 HE2 0.02 -0.13 0.15 -0.04 2.99 3.00 2ol3H1 LYS 89 HE3 0.01 0.00 0.04 -0.04 2.99 3.00 2ol3H1 GLY 90 H 0.05 -0.06 -0.22 -0.55 8.43 7.65 2ol3H1 GLY 90 HA2 0.03 0.06 0.29 -0.51 4.01 3.88 2ol3H1 GLY 90 HA3 0.03 -0.02 0.23 -0.51 4.01 3.73 2ol3H1 GLY 91 H 0.08 0.12 -0.40 -0.55 8.43 7.68 2ol3H1 GLY 91 HA2 -0.03 0.06 0.62 -0.51 4.01 4.15 2ol3H1 GLY 91 HA3 -0.01 0.01 0.25 -0.51 4.01 3.75 2ol3H1 SER 92 H -0.13 0.05 0.16 -0.55 8.46 8.00 2ol3H1 SER 92 HA -0.02 0.09 0.58 -0.75 4.49 4.39 2ol3H1 SER 92 HB2 -0.04 0.06 0.15 -0.04 3.95 4.08 2ol3H1 SER 92 HB3 -0.10 -0.09 0.15 -0.04 3.93 3.84 2ol3H1 HIS 93 H 0.05 0.19 0.32 -0.55 8.41 8.42 2ol3H1 HIS 93 HA -0.09 0.11 0.55 -0.75 4.63 4.44 2ol3H1 HIS 93 HB2 0.13 -0.01 -0.05 -0.04 3.26 3.30 2ol3H1 HIS 93 HB3 -0.10 -0.09 0.10 -0.04 3.20 3.06 2ol3H1 HIS 93 HD2 0.07 0.15 -0.35 -0.04 6.97 6.80 2ol3H1 HIS 93 HE1 -0.05 -0.05 -0.01 -0.04 7.75 7.59 2ol3H1 THR 94 H -0.08 0.17 0.24 -0.55 8.28 8.07 2ol3H1 THR 94 HA 0.13 0.42 1.21 -0.75 4.39 5.40 2ol3H1 THR 94 HB 0.01 -0.16 0.07 -0.04 4.32 4.20 2ol3H1 THR 94 HG23 0.07 0.01 -0.18 -0.04 1.22 1.07 2ol3H1 ILE 95 H 0.20 0.60 0.41 -0.55 8.25 8.91 2ol3H1 ILE 95 HA 0.30 0.33 1.16 -0.75 4.18 5.21 2ol3H1 ILE 95 HB 0.39 0.00 0.20 -0.04 1.89 2.44 2ol3H1 ILE 95 HG12 0.28 0.03 0.04 -0.04 1.49 1.80 2ol3H1 ILE 95 HG13 0.36 -0.03 -0.24 -0.04 1.21 1.25 2ol3H1 ILE 95 HG23 0.43 -0.01 -0.10 -0.04 0.93 1.21 2ol3H1 ILE 95 HD13 0.08 0.00 -0.10 -0.04 0.88 0.81 2ol3H1 GLN 96 H 0.21 0.51 0.46 -0.55 8.47 9.09 2ol3H1 GLN 96 HA 0.09 0.57 1.29 -0.75 4.36 5.55 2ol3H1 GLN 96 HB2 0.11 -0.11 0.04 -0.04 2.15 2.15 2ol3H1 GLN 96 HB3 0.08 0.04 0.02 -0.04 2.02 2.12 2ol3H1 GLN 96 HG2 0.07 0.08 -0.02 -0.04 2.40 2.49 2ol3H1 GLN 96 HG3 0.09 -0.12 -0.43 -0.04 2.39 1.89 2ol3H1 GLN 96 HE21 0.08 0.02 -0.09 -0.04 6.97 6.93 2ol3H1 GLN 96 HE22 0.10 0.04 -0.09 -0.04 7.69 7.69 2ol3H1 VAL 97 H 0.01 0.51 0.47 -0.55 8.24 8.68 2ol3H1 VAL 97 HA -0.15 0.35 1.13 -0.75 4.13 4.70 2ol3H1 VAL 97 HB -0.04 -0.06 0.05 -0.04 2.12 2.03 2ol3H1 VAL 97 HG13 -0.48 0.00 -0.09 -0.04 0.97 0.36 2ol3H1 VAL 97 HG23 0.06 0.00 -0.26 -0.04 0.95 0.72 2ol3H1 ILE 98 H -0.11 0.55 0.38 -0.55 8.25 8.52 2ol3H1 ILE 98 HA -0.32 0.32 1.09 -0.75 4.18 4.52 2ol3H1 ILE 98 HB -0.07 -0.08 0.16 -0.04 1.89 1.86 2ol3H1 ILE 98 HG12 -0.99 0.06 -0.05 -0.04 1.49 0.47 2ol3H1 ILE 98 HG13 -0.20 -0.08 -0.43 -0.04 1.21 0.45 2ol3H1 ILE 98 HG23 -0.26 0.00 -0.18 -0.04 0.93 0.46 2ol3H1 ILE 98 HD13 -0.14 -0.00 -0.11 -0.04 0.88 0.59 2ol3H1 SER 99 H 0.01 0.55 0.39 -0.55 8.46 8.86 2ol3H1 SER 99 HA -0.03 0.35 1.15 -0.75 4.49 5.20 2ol3H1 SER 99 HB2 0.12 -0.02 0.09 -0.04 3.95 4.10 2ol3H1 SER 99 HB3 0.07 0.03 0.13 -0.04 3.93 4.12 2ol3H1 GLY 100 H -0.32 0.58 0.45 -0.55 8.43 8.60 2ol3H1 GLY 100 HA2 0.09 0.00 0.43 -0.51 4.01 4.02 2ol3H1 GLY 100 HA3 -0.05 0.20 0.92 -0.51 4.01 4.57 2ol3H1 CYS 101 H 0.01 0.51 0.44 -0.55 8.50 8.90 2ol3H1 CYS 101 HA -0.05 0.22 1.13 -0.75 4.58 5.13 2ol3H1 CYS 101 HB2 0.02 0.00 0.04 -0.04 2.97 2.99 2ol3H1 CYS 101 HB3 -0.02 0.02 -0.01 -0.04 2.97 2.91 2ol3H1 GLU 102 H 0.14 0.64 0.35 -0.55 8.60 9.19 2ol3H1 GLU 102 HA 0.12 0.17 1.10 -0.75 4.29 4.92 2ol3H1 GLU 102 HB2 0.20 -0.04 -0.07 -0.04 2.09 2.15 2ol3H1 GLU 102 HB3 0.14 -0.03 0.16 -0.04 1.99 2.22 2ol3H1 GLU 102 HG2 0.05 -0.02 -0.23 -0.04 2.34 2.09 2ol3H1 GLU 102 HG3 0.07 0.11 -0.09 -0.04 2.34 2.39 2ol3H1 VAL 103 H 0.07 0.65 0.36 -0.55 8.24 8.78 2ol3H1 VAL 103 HA 0.03 0.06 1.07 -0.75 4.13 4.54 2ol3H1 VAL 103 HB 0.05 0.03 -0.06 -0.04 2.12 2.10 2ol3H1 VAL 103 HG13 0.02 -0.03 -0.34 -0.04 0.97 0.58 2ol3H1 VAL 103 HG23 0.05 -0.01 -0.14 -0.04 0.95 0.82 2ol3H1 GLY 104 H 0.00 0.49 0.24 -0.55 8.43 8.62 2ol3H1 GLY 104 HA2 -0.04 0.14 0.62 -0.51 4.01 4.22 2ol3H1 GLY 104 HA3 -0.02 -0.01 0.36 -0.51 4.01 3.83 2ol3H1 SER 105 H -0.06 0.15 0.05 -0.55 8.46 8.06 2ol3H1 SER 105 HA -0.05 0.36 0.35 -0.75 4.49 4.38 2ol3H1 SER 105 HB2 -0.03 0.08 0.06 -0.04 3.95 4.01 2ol3H1 SER 105 HB3 -0.07 -0.02 -0.09 -0.04 3.93 3.71 2ol3H1 ASP 106 H -0.02 -0.05 -0.42 -0.55 8.40 7.36 2ol3H1 ASP 106 HA -0.01 0.18 0.51 -0.75 4.63 4.56 2ol3H1 ASP 106 HB2 -0.01 0.04 0.09 -0.04 2.71 2.79 2ol3H1 ASP 106 HB3 -0.01 0.02 0.03 -0.04 2.70 2.70 2ol3H1 GLY 107 H -0.00 0.58 -0.42 -0.55 8.43 8.04 2ol3H1 GLY 107 HA2 0.01 0.07 0.23 -0.51 4.01 3.81 2ol3H1 GLY 107 HA3 -0.00 0.11 0.47 -0.51 4.01 4.07 2ol3H1 ARG 108 H -0.00 -0.09 -0.29 -0.55 8.46 7.53 2ol3H1 ARG 108 HA -0.00 0.20 0.66 -0.75 4.34 4.44 2ol3H1 ARG 108 HB2 -0.01 0.05 -0.09 -0.04 1.90 1.82 2ol3H1 ARG 108 HB3 -0.00 -0.06 -0.07 -0.04 1.80 1.63 2ol3H1 ARG 108 HG2 -0.00 0.11 -0.03 -0.04 1.67 1.72 2ol3H1 ARG 108 HG3 -0.00 -0.03 0.10 -0.04 1.67 1.70 2ol3H1 ARG 108 HD2 -0.00 0.00 0.00 -0.04 3.22 3.18 2ol3H1 ARG 108 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 2ol3H1 LEU 109 H 0.00 0.15 0.15 -0.55 8.37 8.12 2ol3H1 LEU 109 HA 0.02 0.07 0.50 -0.75 4.35 4.18 2ol3H1 LEU 109 HB2 0.00 0.03 0.16 -0.04 1.64 1.80 2ol3H1 LEU 109 HB3 0.01 0.01 0.08 -0.04 1.64 1.69 2ol3H1 LEU 109 HG 0.01 0.09 -0.03 -0.04 1.64 1.67 2ol3H1 LEU 109 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 2ol3H1 LEU 109 HD23 0.04 0.01 -0.26 -0.04 0.89 0.64 2ol3H1 LEU 110 H 0.03 0.52 0.48 -0.55 8.37 8.86 2ol3H1 LEU 110 HA 0.01 0.16 0.94 -0.75 4.35 4.72 2ol3H1 LEU 110 HB2 0.03 0.18 0.08 -0.04 1.64 1.89 2ol3H1 LEU 110 HB3 0.02 -0.04 0.02 -0.04 1.64 1.60 2ol3H1 LEU 110 HG 0.01 -0.08 -0.02 -0.04 1.64 1.50 2ol3H1 LEU 110 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 2ol3H1 LEU 110 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.80 2ol3H1 ARG 111 H 0.07 0.26 0.19 -0.55 8.46 8.42 2ol3H1 ARG 111 HA 0.07 0.08 0.50 -0.75 4.34 4.25 2ol3H1 ARG 111 HB2 0.04 0.20 -0.03 -0.04 1.90 2.07 2ol3H1 ARG 111 HB3 0.09 -0.09 -0.05 -0.04 1.80 1.72 2ol3H1 ARG 111 HG2 0.24 0.03 -0.31 -0.04 1.67 1.59 2ol3H1 ARG 111 HG3 0.07 0.04 0.09 -0.04 1.67 1.82 2ol3H1 ARG 111 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 2ol3H1 ARG 111 HD3 -0.06 -0.04 -0.09 -0.04 3.22 2.99 2ol3H1 GLY 112 H 0.10 0.22 0.18 -0.55 8.43 8.39 2ol3H1 GLY 112 HA2 0.03 0.21 1.13 -0.51 4.01 4.87 2ol3H1 GLY 112 HA3 0.04 -0.00 0.38 -0.51 4.01 3.91 2ol3H1 TYR 113 H -0.26 0.50 0.38 -0.55 8.29 8.36 2ol3H1 TYR 113 HA 0.03 0.05 0.44 -0.75 4.56 4.33 2ol3H1 TYR 113 HB2 0.05 -0.09 0.01 -0.04 3.06 2.99 2ol3H1 TYR 113 HB3 0.03 0.27 -0.05 -0.04 2.98 3.19 2ol3H1 TYR 113 HD2 0.03 -0.01 -0.62 -0.04 7.15 6.51 2ol3H1 TYR 113 HE2 0.02 -0.01 -0.32 -0.04 6.85 6.50 2ol3H1 GLN 114 H 0.24 0.21 0.18 -0.55 8.47 8.55 2ol3H1 GLN 114 HA 0.14 0.37 1.03 -0.75 4.36 5.14 2ol3H1 GLN 114 HB2 0.14 0.08 -0.07 -0.04 2.15 2.26 2ol3H1 GLN 114 HB3 0.21 -0.08 0.04 -0.04 2.02 2.15 2ol3H1 GLN 114 HG2 0.64 -0.07 -0.09 -0.04 2.40 2.84 2ol3H1 GLN 114 HG3 0.37 0.07 -0.28 -0.04 2.39 2.51 2ol3H1 GLN 114 HE21 0.12 0.02 -0.08 -0.04 6.97 6.98 2ol3H1 GLN 114 HE22 0.37 -0.04 -0.11 -0.04 7.69 7.87 2ol3H1 GLN 115 H 0.12 0.64 0.43 -0.55 8.47 9.11 2ol3H1 GLN 115 HA 0.35 0.27 1.34 -0.75 4.36 5.57 2ol3H1 GLN 115 HB2 0.10 -0.02 0.06 -0.04 2.15 2.26 2ol3H1 GLN 115 HB3 0.17 0.04 0.09 -0.04 2.02 2.27 2ol3H1 GLN 115 HG2 0.20 -0.00 -0.32 -0.04 2.40 2.23 2ol3H1 GLN 115 HG3 0.16 0.02 -0.11 -0.04 2.39 2.42 2ol3H1 GLN 115 HE21 0.02 0.01 -0.06 -0.04 6.97 6.91 2ol3H1 GLN 115 HE22 0.03 0.01 -0.07 -0.04 7.69 7.61 2ol3H1 TYR 116 H 0.46 0.52 0.45 -0.55 8.29 9.17 2ol3H1 TYR 116 HA 0.21 0.38 1.18 -0.75 4.56 5.57 2ol3H1 TYR 116 HB2 0.34 -0.09 0.23 -0.04 3.06 3.50 2ol3H1 TYR 116 HB3 0.21 0.00 0.09 -0.04 2.98 3.24 2ol3H1 TYR 116 HD2 0.28 0.03 -0.09 -0.04 7.15 7.33 2ol3H1 TYR 116 HE2 0.27 0.00 -0.12 -0.04 6.85 6.96 2ol3H1 ALA 117 H 0.28 0.55 0.42 -0.55 8.40 9.11 2ol3H1 ALA 117 HA 0.28 0.17 0.78 -0.75 4.34 4.82 2ol3H1 ALA 117 HB3 0.15 -0.01 -0.21 -0.04 1.41 1.29 2ol3H1 TYR 118 H 0.29 0.59 0.17 -0.55 8.29 8.79 2ol3H1 TYR 118 HA 0.08 0.39 1.20 -0.75 4.56 5.48 2ol3H1 TYR 118 HB2 -0.01 -0.08 0.00 -0.04 3.06 2.93 2ol3H1 TYR 118 HB3 0.12 0.02 0.18 -0.04 2.98 3.27 2ol3H1 TYR 118 HD2 -0.09 0.05 0.04 -0.04 7.15 7.11 2ol3H1 TYR 118 HE2 -0.10 0.01 -0.10 -0.04 6.85 6.62 2ol3H1 ASP 119 H -0.07 0.49 0.23 -0.55 8.40 8.50 2ol3H1 ASP 119 HA -0.11 0.00 0.35 -0.75 4.63 4.12 2ol3H1 ASP 119 HB2 -0.27 0.30 0.08 -0.04 2.71 2.78 2ol3H1 ASP 119 HB3 -0.13 0.02 0.27 -0.04 2.70 2.81 2ol3H1 GLY 120 H 0.04 0.02 -0.29 -0.55 8.43 7.66 2ol3H1 GLY 120 HA2 0.05 -0.02 0.17 -0.51 4.01 3.70 2ol3H1 GLY 120 HA3 0.02 0.17 0.48 -0.51 4.01 4.18 2ol3H1 CYS 121 H 0.08 0.16 -0.44 -0.55 8.50 7.76 2ol3H1 CYS 121 HA 0.07 0.19 0.93 -0.75 4.58 5.02 2ol3H1 CYS 121 HB2 0.09 0.04 0.02 -0.04 2.97 3.08 2ol3H1 CYS 121 HB3 0.08 0.04 -0.00 -0.04 2.97 3.05 2ol3H1 ASP 122 H 0.09 0.16 0.09 -0.55 8.40 8.19 2ol3H1 ASP 122 HA 0.17 0.08 0.41 -0.75 4.63 4.54 2ol3H1 ASP 122 HB2 0.09 0.01 0.11 -0.04 2.71 2.88 2ol3H1 ASP 122 HB3 0.11 -0.00 -0.07 -0.04 2.70 2.70 2ol3H1 TYR 123 H 0.32 0.74 0.38 -0.55 8.29 9.18 2ol3H1 TYR 123 HA 0.12 0.15 0.88 -0.75 4.56 4.95 2ol3H1 TYR 123 HB2 0.20 -0.04 -0.05 -0.04 3.06 3.13 2ol3H1 TYR 123 HB3 0.20 -0.07 -0.06 -0.04 2.98 3.01 2ol3H1 TYR 123 HD2 0.02 0.05 -0.05 -0.04 7.15 7.13 2ol3H1 TYR 123 HE2 -0.28 -0.00 -0.09 -0.04 6.85 6.43 2ol3H1 ILE 124 H 0.35 0.26 0.30 -0.55 8.25 8.61 2ol3H1 ILE 124 HA 0.01 0.30 0.81 -0.75 4.18 4.55 2ol3H1 ILE 124 HB -0.37 -0.04 -0.10 -0.04 1.89 1.34 2ol3H1 ILE 124 HG12 0.39 0.06 -0.16 -0.04 1.49 1.74 2ol3H1 ILE 124 HG13 0.04 0.11 -0.13 -0.04 1.21 1.19 2ol3H1 ILE 124 HG23 0.10 -0.01 -0.10 -0.04 0.93 0.88 2ol3H1 ILE 124 HD13 -0.43 -0.01 -0.15 -0.04 0.88 0.25 2ol3H1 ALA 125 H 0.24 0.54 0.35 -0.55 8.40 8.99 2ol3H1 ALA 125 HA 0.41 0.31 1.13 -0.75 4.34 5.44 2ol3H1 ALA 125 HB3 0.17 0.01 0.02 -0.04 1.41 1.57 2ol3H1 LEU 126 H 0.25 0.41 0.33 -0.55 8.37 8.82 2ol3H1 LEU 126 HA -0.36 0.12 0.84 -0.75 4.35 4.19 2ol3H1 LEU 126 HB2 -0.25 -0.00 0.09 -0.04 1.64 1.43 2ol3H1 LEU 126 HB3 -0.02 -0.09 0.20 -0.04 1.64 1.70 2ol3H1 LEU 126 HG -0.33 0.08 -0.07 -0.04 1.64 1.28 2ol3H1 LEU 126 HD13 -1.35 0.02 -0.15 -0.04 0.93 -0.59 2ol3H1 LEU 126 HD23 -0.14 0.00 -0.10 -0.04 0.89 0.62 2ol3H1 ASN 127 H -0.21 0.53 0.26 -0.55 8.53 8.56 2ol3H1 ASN 127 HA -0.01 0.15 0.40 -0.75 4.76 4.55 2ol3H1 ASN 127 HB2 -0.09 -0.12 0.06 -0.04 2.88 2.69 2ol3H1 ASN 127 HB3 -0.03 -0.05 0.10 -0.04 2.79 2.77 2ol3H1 ASN 127 HD21 0.03 0.15 -0.38 -0.04 7.03 6.79 2ol3H1 ASN 127 HD22 -0.02 -0.09 -0.19 -0.04 7.74 7.40 2ol3H1 GLU 128 H -0.01 0.16 0.16 -0.55 8.60 8.37 2ol3H1 GLU 128 HA 0.01 0.16 0.47 -0.75 4.29 4.16 2ol3H1 GLU 128 HB2 -0.00 0.06 0.15 -0.04 2.09 2.25 2ol3H1 GLU 128 HB3 -0.01 -0.09 0.15 -0.04 1.99 2.00 2ol3H1 GLU 128 HG2 -0.01 -0.00 -0.04 -0.04 2.34 2.25 2ol3H1 GLU 128 HG3 -0.01 0.03 -0.46 -0.04 2.34 1.85 2ol3H1 ASP 129 H -0.04 -0.02 -0.31 -0.55 8.40 7.48 2ol3H1 ASP 129 HA -0.03 0.17 0.32 -0.75 4.63 4.34 2ol3H1 ASP 129 HB2 -0.04 0.08 0.07 -0.04 2.71 2.79 2ol3H1 ASP 129 HB3 -0.03 0.03 0.05 -0.04 2.70 2.71 2ol3H1 LEU 130 H -0.09 0.60 -0.46 -0.55 8.37 7.87 2ol3H1 LEU 130 HA -0.16 0.03 0.23 -0.75 4.35 3.69 2ol3H1 LEU 130 HB2 -0.05 0.19 0.07 -0.04 1.64 1.81 2ol3H1 LEU 130 HB3 -0.06 -0.08 0.18 -0.04 1.64 1.63 2ol3H1 LEU 130 HG -0.02 0.18 -0.27 -0.04 1.64 1.48 2ol3H1 LEU 130 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.81 2ol3H1 LEU 130 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 2ol3H1 LYS 131 H -0.17 -0.23 -0.25 -0.55 8.42 7.21 2ol3H1 LYS 131 HA -0.12 0.19 0.80 -0.75 4.32 4.44 2ol3H1 LYS 131 HB2 -0.06 -0.10 -0.07 -0.04 1.87 1.59 2ol3H1 LYS 131 HB3 -0.04 -0.01 -0.03 -0.04 1.79 1.67 2ol3H1 LYS 131 HG2 -0.04 -0.01 -0.07 -0.04 1.46 1.30 2ol3H1 LYS 131 HG3 -0.06 0.24 -0.56 -0.04 1.46 1.04 2ol3H1 LYS 131 HD2 -0.03 0.08 -0.02 -0.04 1.69 1.68 2ol3H1 LYS 131 HD3 -0.03 -0.10 -0.05 -0.04 1.68 1.45 2ol3H1 LYS 131 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2ol3H1 LYS 131 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2ol3H1 THR 132 H -0.19 -0.13 0.12 -0.55 8.28 7.53 2ol3H1 THR 132 HA -0.09 0.27 0.93 -0.75 4.39 4.75 2ol3H1 THR 132 HB 0.00 0.11 0.12 -0.04 4.32 4.51 2ol3H1 THR 132 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.09 2ol3H1 TRP 133 H 0.20 0.22 0.21 -0.55 7.97 8.05 2ol3H1 TRP 133 HA 0.07 0.25 1.14 -0.75 4.62 5.32 2ol3H1 TRP 133 HB2 -0.01 -0.02 -0.02 -0.04 3.23 3.15 2ol3H1 TRP 133 HB3 0.05 0.02 0.00 -0.04 3.23 3.26 2ol3H1 TRP 133 HD1 0.07 0.03 -0.06 -0.04 7.22 7.21 2ol3H1 TRP 133 HE1 0.13 -0.04 -0.18 -0.04 10.20 10.07 2ol3H1 TRP 133 HE3 0.25 0.09 -0.38 -0.04 7.59 7.51 2ol3H1 TRP 133 HZ2 -0.10 -0.09 -0.29 -0.04 7.44 6.92 2ol3H1 TRP 133 HZ3 0.37 0.04 -0.18 -0.04 7.13 7.32 2ol3H1 TRP 133 HH2 -0.17 0.02 -0.16 -0.04 7.19 6.84 2ol3H1 THR 134 H 0.30 0.62 0.29 -0.55 8.28 8.94 2ol3H1 THR 134 HA 0.07 0.14 0.85 -0.75 4.39 4.70 2ol3H1 THR 134 HB 0.10 -0.04 0.09 -0.04 4.32 4.42 2ol3H1 THR 134 HG23 0.04 0.02 -0.15 -0.04 1.22 1.09 2ol3H1 ALA 135 H -0.01 0.18 0.11 -0.55 8.40 8.12 2ol3H1 ALA 135 HA -0.15 0.13 0.76 -0.75 4.34 4.32 2ol3H1 ALA 135 HB3 -0.16 -0.00 -0.03 -0.04 1.41 1.17 2ol3H1 ALA 136 H -0.18 0.42 0.30 -0.55 8.40 8.39 2ol3H1 ALA 136 HA -0.02 0.23 0.98 -0.75 4.34 4.78 2ol3H1 ALA 136 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 2ol3H1 ASP 137 H -0.12 0.14 0.06 -0.55 8.40 7.93 2ol3H1 ASP 137 HA -0.01 0.15 0.35 -0.75 4.63 4.37 2ol3H1 ASP 137 HB2 0.07 -0.04 0.21 -0.04 2.71 2.91 2ol3H1 ASP 137 HB3 0.05 0.39 0.16 -0.04 2.70 3.27 2ol3H1 MET 138 H -0.01 0.26 0.16 -0.55 8.47 8.33 2ol3H1 MET 138 HA -0.08 0.06 0.34 -0.75 4.52 4.09 2ol3H1 MET 138 HB2 -0.03 0.03 0.13 -0.04 2.15 2.23 2ol3H1 MET 138 HB3 -0.07 0.07 0.05 -0.04 2.03 2.03 2ol3H1 MET 138 HG2 -0.01 -0.06 0.14 -0.04 2.63 2.66 2ol3H1 MET 138 HG3 -0.01 0.08 0.08 -0.04 2.56 2.67 2ol3H1 MET 138 HE3 -0.02 0.02 0.02 -0.04 2.10 2.08 2ol3H1 ALA 139 H -0.09 0.10 -0.23 -0.55 8.40 7.63 2ol3H1 ALA 139 HA -0.45 0.14 0.40 -0.75 4.34 3.68 2ol3H1 ALA 139 HB3 -0.45 0.03 0.01 -0.04 1.41 0.96 2ol3H1 ALA 140 H -0.37 0.12 -0.09 -0.55 8.40 7.51 2ol3H1 ALA 140 HA -1.07 0.01 0.37 -0.75 4.34 2.90 2ol3H1 ALA 140 HB3 -0.80 -0.01 0.19 -0.04 1.41 0.75 2ol3H1 LEU 141 H -0.26 0.45 -0.29 -0.55 8.37 7.72 2ol3H1 LEU 141 HA -0.23 -0.06 0.39 -0.75 4.35 3.69 2ol3H1 LEU 141 HB2 -0.12 0.32 0.16 -0.04 1.64 1.96 2ol3H1 LEU 141 HB3 0.07 -0.01 -0.02 -0.04 1.64 1.64 2ol3H1 LEU 141 HG -0.09 -0.04 -0.03 -0.04 1.64 1.44 2ol3H1 LEU 141 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 2ol3H1 LEU 141 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 2ol3H1 ILE 142 H -0.36 0.50 -0.20 -0.55 8.25 7.65 2ol3H1 ILE 142 HA -0.16 0.02 0.46 -0.75 4.18 3.73 2ol3H1 ILE 142 HB -0.90 0.05 0.19 -0.04 1.89 1.19 2ol3H1 ILE 142 HG12 -0.25 -0.04 0.07 -0.04 1.49 1.23 2ol3H1 ILE 142 HG13 -0.34 0.10 0.18 -0.04 1.21 1.10 2ol3H1 ILE 142 HG23 -0.24 -0.01 -0.05 -0.04 0.93 0.60 2ol3H1 ILE 142 HD13 -0.57 -0.01 0.08 -0.04 0.88 0.34 2ol3H1 THR 143 H -0.50 0.29 0.00 -0.55 8.28 7.52 2ol3H1 THR 143 HA -0.60 0.02 0.38 -0.75 4.39 3.44 2ol3H1 THR 143 HB -0.61 0.09 0.12 -0.04 4.32 3.87 2ol3H1 THR 143 HG23 -1.87 -0.01 -0.13 -0.04 1.22 -0.83 2ol3H1 LYS 144 H -0.50 0.74 -0.24 -0.55 8.42 7.87 2ol3H1 LYS 144 HA -0.61 -0.06 0.28 -0.75 4.32 3.18 2ol3H1 LYS 144 HB2 -0.33 -0.06 -0.04 -0.04 1.87 1.41 2ol3H1 LYS 144 HB3 -0.40 0.18 0.20 -0.04 1.79 1.73 2ol3H1 LYS 144 HG2 -0.37 0.04 -0.24 -0.04 1.46 0.85 2ol3H1 LYS 144 HG3 -0.06 -0.09 -0.08 -0.04 1.46 1.19 2ol3H1 LYS 144 HD2 -0.10 -0.13 -0.14 -0.04 1.69 1.28 2ol3H1 LYS 144 HD3 -0.28 0.04 -0.02 -0.04 1.68 1.38 2ol3H1 LYS 144 HE2 0.09 -0.01 -0.07 -0.04 2.99 2.95 2ol3H1 LYS 144 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.92 2ol3H1 HIS 145 H -0.21 0.80 0.05 -0.55 8.41 8.50 2ol3H1 HIS 145 HA -0.05 -0.03 0.40 -0.75 4.63 4.20 2ol3H1 HIS 145 HB2 -0.13 0.10 0.20 -0.04 3.26 3.40 2ol3H1 HIS 145 HB3 -0.06 -0.03 0.07 -0.04 3.20 3.13 2ol3H1 HIS 145 HD2 -0.14 0.09 -0.11 -0.04 6.97 6.76 2ol3H1 HIS 145 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.69 2ol3H1 LYS 146 H -0.13 0.65 -0.06 -0.55 8.42 8.32 2ol3H1 LYS 146 HA 0.01 0.03 0.46 -0.75 4.32 4.06 2ol3H1 LYS 146 HB2 -0.24 0.09 0.16 -0.04 1.87 1.83 2ol3H1 LYS 146 HB3 -0.00 -0.05 -0.02 -0.04 1.79 1.68 2ol3H1 LYS 146 HG2 -0.04 -0.03 0.02 -0.04 1.46 1.37 2ol3H1 LYS 146 HG3 -0.11 0.20 0.05 -0.04 1.46 1.56 2ol3H1 LYS 146 HD2 -0.13 -0.04 -0.09 -0.04 1.69 1.39 2ol3H1 LYS 146 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.55 2ol3H1 LYS 146 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 2ol3H1 LYS 146 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.83 2ol3H1 TRP 147 H -0.21 0.81 -0.03 -0.55 7.97 8.00 2ol3H1 TRP 147 HA -0.12 -0.01 0.38 -0.75 4.62 4.11 2ol3H1 TRP 147 HB2 -0.76 0.18 0.09 -0.04 3.23 2.69 2ol3H1 TRP 147 HB3 -0.45 -0.17 -0.01 -0.04 3.23 2.57 2ol3H1 TRP 147 HD1 -0.16 -0.01 -0.13 -0.04 7.22 6.87 2ol3H1 TRP 147 HE1 -0.18 0.01 -0.05 -0.04 10.20 9.94 2ol3H1 TRP 147 HE3 -2.64 -0.01 -0.15 -0.04 7.59 4.74 2ol3H1 TRP 147 HZ2 -0.29 0.01 -0.07 -0.04 7.44 7.05 2ol3H1 TRP 147 HZ3 -0.52 -0.00 -0.16 -0.04 7.13 6.40 2ol3H1 TRP 147 HH2 -0.82 -0.00 -0.10 -0.04 7.19 6.23 2ol3H1 GLU 148 H 0.05 0.51 -0.34 -0.55 8.60 8.26 2ol3H1 GLU 148 HA 0.25 -0.02 0.61 -0.75 4.29 4.37 2ol3H1 GLU 148 HB2 0.08 0.17 0.23 -0.04 2.09 2.54 2ol3H1 GLU 148 HB3 0.12 -0.04 0.07 -0.04 1.99 2.10 2ol3H1 GLU 148 HG2 0.27 -0.08 0.05 -0.04 2.34 2.55 2ol3H1 GLU 148 HG3 0.07 0.26 0.03 -0.04 2.34 2.67 2ol3H1 GLN 149 H 0.08 0.59 0.03 -0.55 8.47 8.63 2ol3H1 GLN 149 HA 0.07 0.00 0.32 -0.75 4.36 4.00 2ol3H1 GLN 149 HB2 0.06 0.19 0.25 -0.04 2.15 2.60 2ol3H1 GLN 149 HB3 0.05 -0.00 0.06 -0.04 2.02 2.08 2ol3H1 GLN 149 HG2 0.03 -0.03 0.05 -0.04 2.40 2.40 2ol3H1 GLN 149 HG3 0.03 -0.02 0.12 -0.04 2.39 2.48 2ol3H1 GLN 149 HE21 0.03 -0.02 0.01 -0.04 6.97 6.95 2ol3H1 GLN 149 HE22 0.02 -0.01 0.03 -0.04 7.69 7.69 2ol3H1 ALA 150 H 0.12 0.10 -0.78 -0.55 8.40 7.29 2ol3H1 ALA 150 HA 0.05 0.24 0.99 -0.75 4.34 4.87 2ol3H1 ALA 150 HB3 0.08 -0.03 0.03 -0.04 1.41 1.45 2ol3H1 GLY 151 H 0.11 0.48 -0.06 -0.55 8.43 8.41 2ol3H1 GLY 151 HA2 0.10 0.03 0.40 -0.51 4.01 4.03 2ol3H1 GLY 151 HA3 0.05 0.10 0.49 -0.51 4.01 4.14 2ol3H1 GLU 152 H 0.08 0.29 -0.24 -0.55 8.60 8.19 2ol3H1 GLU 152 HA -0.09 0.06 0.30 -0.75 4.29 3.80 2ol3H1 GLU 152 HB2 -0.38 0.05 0.08 -0.04 2.09 1.81 2ol3H1 GLU 152 HB3 0.01 0.03 0.12 -0.04 1.99 2.11 2ol3H1 GLU 152 HG2 -2.53 0.01 -0.07 -0.04 2.34 -0.29 2ol3H1 GLU 152 HG3 -0.27 -0.02 -0.32 -0.04 2.34 1.69 2ol3H1 ALA 153 H 0.41 0.22 -0.23 -0.55 8.40 8.25 2ol3H1 ALA 153 HA 0.10 0.01 0.33 -0.75 4.34 4.03 2ol3H1 ALA 153 HB3 -0.06 0.02 -0.10 -0.04 1.41 1.23 2ol3H1 GLU 154 H 0.07 0.27 -0.17 -0.55 8.60 8.22 2ol3H1 GLU 154 HA 0.00 0.07 0.48 -0.75 4.29 4.09 2ol3H1 GLU 154 HB2 0.03 0.18 0.18 -0.04 2.09 2.44 2ol3H1 GLU 154 HB3 0.02 -0.03 0.08 -0.04 1.99 2.02 2ol3H1 GLU 154 HG2 0.02 0.00 0.09 -0.04 2.34 2.41 2ol3H1 GLU 154 HG3 0.05 -0.04 0.13 -0.04 2.34 2.43 2ol3H1 ARG 155 H 0.02 0.39 -0.17 -0.55 8.46 8.14 2ol3H1 ARG 155 HA 0.02 0.04 0.32 -0.75 4.34 3.97 2ol3H1 ARG 155 HB2 -0.01 0.03 0.05 -0.04 1.90 1.93 2ol3H1 ARG 155 HB3 -0.04 0.07 0.13 -0.04 1.80 1.92 2ol3H1 ARG 155 HG2 -0.02 -0.03 -0.27 -0.04 1.67 1.31 2ol3H1 ARG 155 HG3 0.00 -0.02 -0.00 -0.04 1.67 1.60 2ol3H1 ARG 155 HD2 -0.03 -0.02 -0.05 -0.04 3.22 3.08 2ol3H1 ARG 155 HD3 -0.03 0.03 -0.03 -0.04 3.22 3.15 2ol3H1 LEU 156 H -0.00 0.74 0.01 -0.55 8.37 8.58 2ol3H1 LEU 156 HA 0.00 -0.01 0.37 -0.75 4.35 3.95 2ol3H1 LEU 156 HB2 -0.02 -0.02 0.05 -0.04 1.64 1.61 2ol3H1 LEU 156 HB3 0.02 0.08 0.14 -0.04 1.64 1.84 2ol3H1 LEU 156 HG 0.02 0.02 -0.26 -0.04 1.64 1.38 2ol3H1 LEU 156 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 2ol3H1 LEU 156 HD23 0.13 -0.02 -0.09 -0.04 0.89 0.87 2ol3H1 ARG 157 H 0.00 0.86 -0.14 -0.55 8.46 8.62 2ol3H1 ARG 157 HA 0.01 -0.06 0.38 -0.75 4.34 3.92 2ol3H1 ARG 157 HB2 -0.04 0.22 0.22 -0.04 1.90 2.26 2ol3H1 ARG 157 HB3 -0.00 0.06 0.27 -0.04 1.80 2.08 2ol3H1 ARG 157 HG2 0.00 -0.08 -0.22 -0.04 1.67 1.34 2ol3H1 ARG 157 HG3 -0.01 -0.08 0.04 -0.04 1.67 1.58 2ol3H1 ARG 157 HD2 -0.03 0.26 0.09 -0.04 3.22 3.49 2ol3H1 ARG 157 HD3 -0.01 -0.04 0.06 -0.04 3.22 3.19 2ol3H1 ALA 158 H 0.03 0.64 -0.03 -0.55 8.40 8.49 2ol3H1 ALA 158 HA 0.03 -0.05 0.36 -0.75 4.34 3.93 2ol3H1 ALA 158 HB3 0.04 0.07 0.15 -0.04 1.41 1.64 2ol3H1 TYR 159 H 0.18 0.43 -0.61 -0.55 8.29 7.74 2ol3H1 TYR 159 HA 0.04 -0.10 0.59 -0.75 4.56 4.34 2ol3H1 TYR 159 HB2 0.01 -0.02 0.08 -0.04 3.06 3.10 2ol3H1 TYR 159 HB3 0.01 0.31 0.24 -0.04 2.98 3.49 2ol3H1 TYR 159 HD2 0.02 0.04 -0.06 -0.04 7.15 7.11 2ol3H1 TYR 159 HE2 0.00 -0.00 -0.09 -0.04 6.85 6.72 2ol3H1 LEU 160 H 0.18 0.61 0.21 -0.55 8.37 8.83 2ol3H1 LEU 160 HA -0.10 -0.05 0.40 -0.75 4.35 3.85 2ol3H1 LEU 160 HB2 0.04 0.10 0.18 -0.04 1.64 1.92 2ol3H1 LEU 160 HB3 0.01 -0.08 0.03 -0.04 1.64 1.56 2ol3H1 LEU 160 HG 0.21 0.11 0.03 -0.04 1.64 1.95 2ol3H1 LEU 160 HD13 0.02 -0.04 -0.10 -0.04 0.93 0.78 2ol3H1 LEU 160 HD23 0.05 0.01 0.10 -0.04 0.89 1.01 2ol3H1 GLU 161 H 0.00 0.58 -0.12 -0.55 8.60 8.52 2ol3H1 GLU 161 HA -0.01 0.05 0.50 -0.75 4.29 4.08 2ol3H1 GLU 161 HB2 -0.00 0.03 -0.03 -0.04 2.09 2.05 2ol3H1 GLU 161 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.95 2ol3H1 GLU 161 HG2 0.00 -0.04 -0.05 -0.04 2.34 2.20 2ol3H1 GLU 161 HG3 0.00 0.08 -0.08 -0.04 2.34 2.30 2ol3H1 GLY 162 H -0.03 0.32 -0.24 -0.55 8.43 7.95 2ol3H1 GLY 162 HA2 -0.03 0.18 0.86 -0.51 4.01 4.51 2ol3H1 GLY 162 HA3 -0.01 0.05 0.38 -0.51 4.01 3.91 2ol3H1 THR 163 H -0.01 0.25 0.24 -0.55 8.28 8.22 2ol3H1 THR 163 HA 0.10 -0.00 0.35 -0.75 4.39 4.09 2ol3H1 THR 163 HB -0.15 0.04 0.20 -0.04 4.32 4.37 2ol3H1 THR 163 HG23 0.35 -0.01 -0.05 -0.04 1.22 1.47 2ol3H1 CYS 164 H -0.39 0.77 -0.07 -0.55 8.50 8.26 2ol3H1 CYS 164 HA -0.03 -0.02 0.30 -0.75 4.58 4.07 2ol3H1 CYS 164 HB2 -0.83 0.05 -0.02 -0.04 2.97 2.12 2ol3H1 CYS 164 HB3 -0.17 0.21 0.05 -0.04 2.97 3.02 2ol3H1 VAL 165 H -0.05 0.26 -0.39 -0.55 8.24 7.51 2ol3H1 VAL 165 HA 0.02 -0.01 0.45 -0.75 4.13 3.84 2ol3H1 VAL 165 HB -0.03 0.15 0.14 -0.04 2.12 2.34 2ol3H1 VAL 165 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.78 2ol3H1 VAL 165 HG23 -0.01 0.02 0.01 -0.04 0.95 0.93 2ol3H1 GLU 166 H -0.06 0.63 0.01 -0.55 8.60 8.63 2ol3H1 GLU 166 HA -0.14 0.02 0.35 -0.75 4.29 3.77 2ol3H1 GLU 166 HB2 -0.32 0.08 0.09 -0.04 2.09 1.89 2ol3H1 GLU 166 HB3 -0.35 -0.05 0.03 -0.04 1.99 1.58 2ol3H1 GLU 166 HG2 -0.12 -0.01 0.04 -0.04 2.34 2.20 2ol3H1 GLU 166 HG3 -0.09 0.21 0.04 -0.04 2.34 2.46 2ol3H1 TRP 167 H 0.07 0.55 -0.26 -0.55 7.97 7.78 2ol3H1 TRP 167 HA -0.31 -0.00 0.49 -0.75 4.62 4.04 2ol3H1 TRP 167 HB2 -0.02 0.16 0.07 -0.04 3.23 3.40 2ol3H1 TRP 167 HB3 -0.27 -0.05 -0.00 -0.04 3.23 2.87 2ol3H1 TRP 167 HD1 -0.04 0.30 -0.03 -0.04 7.22 7.41 2ol3H1 TRP 167 HE1 0.01 -0.04 -0.01 -0.04 10.20 10.11 2ol3H1 TRP 167 HE3 -0.52 -0.01 0.03 -0.04 7.59 7.04 2ol3H1 TRP 167 HZ2 0.02 -0.01 -0.02 -0.04 7.44 7.39 2ol3H1 TRP 167 HZ3 -0.17 -0.00 -0.00 -0.04 7.13 6.91 2ol3H1 TRP 167 HH2 0.07 -0.03 -0.01 -0.04 7.19 7.18 2ol3H1 LEU 168 H 0.10 0.44 -0.24 -0.55 8.37 8.12 2ol3H1 LEU 168 HA 0.21 -0.02 0.50 -0.75 4.35 4.29 2ol3H1 LEU 168 HB2 0.13 0.00 0.15 -0.04 1.64 1.88 2ol3H1 LEU 168 HB3 0.06 0.21 0.21 -0.04 1.64 2.08 2ol3H1 LEU 168 HG 0.05 0.04 -0.29 -0.04 1.64 1.39 2ol3H1 LEU 168 HD13 0.08 -0.04 -0.13 -0.04 0.93 0.79 2ol3H1 LEU 168 HD23 0.10 -0.02 -0.17 -0.04 0.89 0.75 2ol3H1 ARG 169 H -0.04 0.55 -0.14 -0.55 8.46 8.27 2ol3H1 ARG 169 HA -0.04 0.03 0.41 -0.75 4.34 3.98 2ol3H1 ARG 169 HB2 -0.07 0.04 0.11 -0.04 1.90 1.94 2ol3H1 ARG 169 HB3 -0.13 0.14 0.17 -0.04 1.80 1.94 2ol3H1 ARG 169 HG2 -0.08 -0.03 -0.05 -0.04 1.67 1.47 2ol3H1 ARG 169 HG3 -0.05 -0.01 0.04 -0.04 1.67 1.61 2ol3H1 ARG 169 HD2 -0.04 -0.00 -0.01 -0.04 3.22 3.13 2ol3H1 ARG 169 HD3 -0.04 0.02 -0.01 -0.04 3.22 3.15 2ol3H1 ARG 170 H -0.18 0.49 -0.07 -0.55 8.46 8.15 2ol3H1 ARG 170 HA -0.09 0.02 0.39 -0.75 4.34 3.90 2ol3H1 ARG 170 HB2 -0.32 0.02 0.12 -0.04 1.90 1.68 2ol3H1 ARG 170 HB3 -0.31 0.05 0.16 -0.04 1.80 1.66 2ol3H1 ARG 170 HG2 -0.02 0.02 -0.21 -0.04 1.67 1.42 2ol3H1 ARG 170 HG3 -0.09 -0.02 0.05 -0.04 1.67 1.56 2ol3H1 ARG 170 HD2 -0.31 -0.01 0.01 -0.04 3.22 2.86 2ol3H1 ARG 170 HD3 -0.51 -0.00 0.00 -0.04 3.22 2.67 2ol3H1 TYR 171 H -0.08 0.58 -0.15 -0.55 8.29 8.09 2ol3H1 TYR 171 HA 0.31 0.03 0.41 -0.75 4.56 4.56 2ol3H1 TYR 171 HB2 0.04 0.08 0.11 -0.04 3.06 3.25 2ol3H1 TYR 171 HB3 0.34 -0.05 -0.04 -0.04 2.98 3.19 2ol3H1 TYR 171 HD2 0.21 -0.02 -0.04 -0.04 7.15 7.26 2ol3H1 TYR 171 HE2 0.27 -0.04 -0.07 -0.04 6.85 6.97 2ol3H1 LEU 172 H 0.01 0.52 -0.23 -0.55 8.37 8.13 2ol3H1 LEU 172 HA -0.34 -0.00 0.27 -0.75 4.35 3.52 2ol3H1 LEU 172 HB2 -0.13 0.19 0.14 -0.04 1.64 1.81 2ol3H1 LEU 172 HB3 -0.25 -0.03 -0.06 -0.04 1.64 1.26 2ol3H1 LEU 172 HG -0.18 -0.03 0.01 -0.04 1.64 1.39 2ol3H1 LEU 172 HD13 -0.20 -0.01 -0.11 -0.04 0.93 0.57 2ol3H1 LEU 172 HD23 -0.59 -0.01 -0.04 -0.04 0.89 0.20 2ol3H1 LYS 173 H -0.05 0.43 -0.25 -0.55 8.42 8.00 2ol3H1 LYS 173 HA -0.07 0.03 0.49 -0.75 4.32 4.01 2ol3H1 LYS 173 HB2 -0.04 0.12 0.15 -0.04 1.87 2.05 2ol3H1 LYS 173 HB3 -0.01 0.05 0.12 -0.04 1.79 1.90 2ol3H1 LYS 173 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.38 2ol3H1 LYS 173 HG3 -0.04 -0.01 0.07 -0.04 1.46 1.44 2ol3H1 LYS 173 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.60 2ol3H1 LYS 173 HD3 -0.04 0.01 0.01 -0.04 1.68 1.62 2ol3H1 LYS 173 HE2 -0.02 0.06 0.03 -0.04 2.99 3.02 2ol3H1 LYS 173 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 2ol3H1 ASN 174 H 0.06 0.39 -0.14 -0.55 8.53 8.30 2ol3H1 ASN 174 HA 0.09 0.03 0.42 -0.75 4.76 4.54 2ol3H1 ASN 174 HB2 0.42 0.10 0.12 -0.04 2.88 3.47 2ol3H1 ASN 174 HB3 0.33 0.06 0.20 -0.04 2.79 3.33 2ol3H1 ASN 174 HD21 0.10 -0.09 0.02 -0.04 7.03 7.02 2ol3H1 ASN 174 HD22 0.23 -0.02 0.00 -0.04 7.74 7.91 2ol3H1 GLY 175 H -0.30 0.22 -0.65 -0.55 8.43 7.15 2ol3H1 GLY 175 HA2 -0.39 0.05 0.79 -0.51 4.01 3.95 2ol3H1 GLY 175 HA3 -1.94 0.01 0.25 -0.51 4.01 1.82 2ol3H1 ASN 176 H -0.28 0.44 0.11 -0.55 8.53 8.26 2ol3H1 ASN 176 HA -0.31 0.07 0.51 -0.75 4.76 4.27 2ol3H1 ASN 176 HB2 -0.20 0.31 0.20 -0.04 2.88 3.15 2ol3H1 ASN 176 HB3 -0.13 -0.07 0.12 -0.04 2.79 2.67 2ol3H1 ASN 176 HD21 -0.03 0.04 -0.07 -0.04 7.03 6.93 2ol3H1 ASN 176 HD22 -0.06 -0.04 -0.14 -0.04 7.74 7.46 2ol3H1 ALA 177 H -0.14 0.15 -0.06 -0.55 8.40 7.80 2ol3H1 ALA 177 HA -0.05 0.09 0.33 -0.75 4.34 3.96 2ol3H1 ALA 177 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 2ol3H1 THR 178 H -0.17 0.07 -0.37 -0.55 8.28 7.27 2ol3H1 THR 178 HA 0.01 0.06 0.47 -0.75 4.39 4.18 2ol3H1 THR 178 HB -0.16 0.13 0.10 -0.04 4.32 4.35 2ol3H1 THR 178 HG23 0.20 -0.02 0.03 -0.04 1.22 1.38 2ol3H1 LEU 179 H -0.26 0.42 -0.09 -0.55 8.37 7.89 2ol3H1 LEU 179 HA 0.03 -0.01 0.35 -0.75 4.35 3.97 2ol3H1 LEU 179 HB2 -0.20 0.05 0.19 -0.04 1.64 1.64 2ol3H1 LEU 179 HB3 -0.05 -0.02 0.14 -0.04 1.64 1.66 2ol3H1 LEU 179 HG -0.48 0.07 0.10 -0.04 1.64 1.29 2ol3H1 LEU 179 HD13 -0.35 -0.04 -0.10 -0.04 0.93 0.39 2ol3H1 LEU 179 HD23 0.08 -0.01 0.04 -0.04 0.89 0.96 2ol3H1 LEU 180 H -0.02 0.22 -0.78 -0.55 8.37 7.24 2ol3H1 LEU 180 HA 0.05 0.12 0.75 -0.75 4.35 4.52 2ol3H1 LEU 180 HB2 -0.00 0.12 0.06 -0.04 1.64 1.77 2ol3H1 LEU 180 HB3 0.03 -0.07 -0.01 -0.04 1.64 1.55 2ol3H1 LEU 180 HG 0.01 -0.08 -0.03 -0.04 1.64 1.50 2ol3H1 LEU 180 HD13 0.03 -0.00 0.04 -0.04 0.93 0.96 2ol3H1 LEU 180 HD23 0.00 0.02 -0.13 -0.04 0.89 0.74 2ol3H1 ARG 181 H 0.06 0.46 -0.06 -0.55 8.46 8.37 2ol3H1 ARG 181 HA 0.08 -0.07 0.36 -0.75 4.34 3.95 2ol3H1 ARG 181 HB2 0.04 -0.06 0.17 -0.04 1.90 2.00 2ol3H1 ARG 181 HB3 0.06 0.11 0.13 -0.04 1.80 2.07 2ol3H1 ARG 181 HG2 0.08 0.03 -0.53 -0.04 1.67 1.21 2ol3H1 ARG 181 HG3 0.02 -0.04 -0.05 -0.04 1.67 1.56 2ol3H1 ARG 181 HD2 -0.08 -0.06 -0.02 -0.04 3.22 3.02 2ol3H1 ARG 181 HD3 -0.22 0.02 -0.06 -0.04 3.22 2.92 2ol3H1 THR 182 H 0.11 0.15 0.21 -0.55 8.28 8.21 2ol3H1 THR 182 HA 0.33 0.17 0.66 -0.75 4.39 4.79 2ol3H1 THR 182 HB 0.17 -0.08 -0.01 -0.04 4.32 4.37 2ol3H1 THR 182 HG23 0.16 0.08 -0.07 -0.04 1.22 1.34 2ol3H1 ASP 183 H 0.29 0.66 0.27 -0.55 8.40 9.06 2ol3H1 ASP 183 HA 0.09 0.12 0.97 -0.75 4.63 5.06 2ol3H1 ASP 183 HB2 0.21 -0.15 0.04 -0.04 2.71 2.77 2ol3H1 ASP 183 HB3 0.10 0.24 0.03 -0.04 2.70 3.03 2ol3H1 SER 184 H 0.04 0.13 0.12 -0.55 8.46 8.20 2ol3H1 SER 184 HA -0.16 -0.01 0.42 -0.75 4.49 4.00 2ol3H1 SER 184 HB2 0.02 -0.03 0.07 -0.04 3.95 3.97 2ol3H1 SER 184 HB3 -0.01 0.06 -0.01 -0.04 3.93 3.92 2ol3H1 PRO 185 HA 0.20 0.30 0.31 -0.51 4.44 4.74 2ol3H1 PRO 185 HB2 -0.00 -0.04 -0.14 -0.04 2.28 2.06 2ol3H1 PRO 185 HB3 -0.17 0.02 -0.09 -0.04 2.02 1.74 2ol3H1 PRO 185 HG2 -0.10 0.00 -0.01 -0.04 2.03 1.88 2ol3H1 PRO 185 HG3 -0.27 0.01 -0.07 -0.04 2.03 1.66 2ol3H1 PRO 185 HD2 -0.18 0.02 0.19 -0.04 3.68 3.67 2ol3H1 PRO 185 HD3 -0.70 0.15 0.16 -0.04 3.65 3.22 2ol3H1 LYS 186 H 0.17 0.48 0.29 -0.55 8.42 8.80 2ol3H1 LYS 186 HA 0.06 0.15 0.89 -0.75 4.32 4.66 2ol3H1 LYS 186 HB2 0.11 -0.03 0.14 -0.04 1.87 2.04 2ol3H1 LYS 186 HB3 0.08 -0.02 0.01 -0.04 1.79 1.81 2ol3H1 LYS 186 HG2 0.04 -0.06 -0.00 -0.04 1.46 1.40 2ol3H1 LYS 186 HG3 0.04 0.02 -0.02 -0.04 1.46 1.46 2ol3H1 LYS 186 HD2 0.08 -0.05 -0.32 -0.04 1.69 1.35 2ol3H1 LYS 186 HD3 0.08 -0.01 0.03 -0.04 1.68 1.74 2ol3H1 LYS 186 HE2 0.04 -0.11 -0.00 -0.04 2.99 2.88 2ol3H1 LYS 186 HE3 0.04 -0.07 -0.06 -0.04 2.99 2.86 2ol3H1 ALA 187 H 0.07 0.19 0.14 -0.55 8.40 8.25 2ol3H1 ALA 187 HA 0.21 0.35 1.23 -0.75 4.34 5.38 2ol3H1 ALA 187 HB3 0.03 -0.03 -0.05 -0.04 1.41 1.32 2ol3H1 HIS 188 H 0.18 0.46 0.34 -0.55 8.41 8.84 2ol3H1 HIS 188 HA 0.11 0.08 0.71 -0.75 4.63 4.77 2ol3H1 HIS 188 HB2 0.08 0.00 0.14 -0.04 3.26 3.45 2ol3H1 HIS 188 HB3 0.06 0.04 -0.18 -0.04 3.20 3.07 2ol3H1 HIS 188 HD2 0.04 0.12 -0.20 -0.04 6.97 6.88 2ol3H1 HIS 188 HE1 -0.56 -0.01 -0.09 -0.04 7.75 7.04 2ol3H1 VAL 189 H 0.26 0.12 0.24 -0.55 8.24 8.31 2ol3H1 VAL 189 HA 0.22 0.43 1.15 -0.75 4.13 5.18 2ol3H1 VAL 189 HB 0.45 -0.13 0.02 -0.04 2.12 2.43 2ol3H1 VAL 189 HG13 0.46 0.05 -0.25 -0.04 0.97 1.19 2ol3H1 VAL 189 HG23 0.16 -0.00 -0.25 -0.04 0.95 0.82 2ol3H1 THR 190 H 0.27 0.35 0.31 -0.55 8.28 8.66 2ol3H1 THR 190 HA 0.27 0.18 0.99 -0.75 4.39 5.07 2ol3H1 THR 190 HB 0.11 0.06 0.02 -0.04 4.32 4.46 2ol3H1 THR 190 HG23 0.17 0.01 -0.22 -0.04 1.22 1.14 2ol3H1 HIS 191 H -0.13 0.18 0.18 -0.55 8.41 8.09 2ol3H1 HIS 191 HA -0.50 0.26 0.86 -0.75 4.63 4.49 2ol3H1 HIS 191 HB2 -2.16 -0.02 0.00 -0.04 3.26 1.04 2ol3H1 HIS 191 HB3 -0.56 -0.01 0.05 -0.04 3.20 2.64 2ol3H1 HIS 191 HD2 -0.29 0.03 -0.06 -0.04 6.97 6.61 2ol3H1 HIS 191 HE1 -0.09 -0.07 -0.05 -0.04 7.75 7.49 2ol3H1 HIS 192 H 0.06 0.42 0.27 -0.55 8.41 8.62 2ol3H1 HIS 192 HA -0.04 0.16 1.07 -0.75 4.63 5.07 2ol3H1 HIS 192 HB2 -0.11 0.03 0.04 -0.04 3.26 3.18 2ol3H1 HIS 192 HB3 -0.06 -0.07 -0.08 -0.04 3.20 2.94 2ol3H1 HIS 192 HD2 -0.09 0.17 -0.51 -0.04 6.97 6.49 2ol3H1 HIS 192 HE1 0.03 -0.00 -0.08 -0.04 7.75 7.65 2ol3H1 SER 193 H -0.02 0.14 0.11 -0.55 8.46 8.14 2ol3H1 SER 193 HA -0.05 0.06 0.32 -0.75 4.49 4.07 2ol3H1 SER 193 HB2 -0.02 0.03 0.15 -0.04 3.95 4.07 2ol3H1 SER 193 HB3 0.01 -0.12 0.17 -0.04 3.93 3.95 2ol3H1 ARG 194 H 0.01 0.01 -0.05 -0.55 8.46 7.88 2ol3H1 ARG 194 HA -0.02 -0.01 0.26 -0.75 4.34 3.81 2ol3H1 ARG 194 HB2 -0.03 -0.12 -0.18 -0.04 1.90 1.52 2ol3H1 ARG 194 HB3 -0.04 0.28 0.08 -0.04 1.80 2.08 2ol3H1 ARG 194 HG2 -0.08 -0.07 -0.25 -0.04 1.67 1.24 2ol3H1 ARG 194 HG3 -0.05 0.04 -0.19 -0.04 1.67 1.44 2ol3H1 ARG 194 HD2 -0.04 0.04 -0.08 -0.04 3.22 3.10 2ol3H1 ARG 194 HD3 -0.06 -0.04 -0.09 -0.04 3.22 2.99 2ol3H1 PRO 195 HA -0.02 0.05 0.31 -0.51 4.44 4.26 2ol3H1 PRO 195 HB2 -0.01 0.01 0.09 -0.04 2.28 2.32 2ol3H1 PRO 195 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 2ol3H1 PRO 195 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 2ol3H1 PRO 195 HG3 -0.01 0.02 0.03 -0.04 2.03 2.02 2ol3H1 PRO 195 HD2 -0.01 0.11 0.11 -0.04 3.68 3.84 2ol3H1 PRO 195 HD3 -0.01 -0.08 0.13 -0.04 3.65 3.65 2ol3H1 GLU 196 H -0.02 0.31 0.30 -0.55 8.60 8.64 2ol3H1 GLU 196 HA -0.02 -0.00 0.29 -0.75 4.29 3.81 2ol3H1 GLU 196 HB2 -0.02 0.64 0.56 -0.04 2.09 3.22 2ol3H1 GLU 196 HB3 -0.03 -0.10 0.11 -0.04 1.99 1.93 2ol3H1 GLU 196 HG2 -0.02 -0.01 0.10 -0.04 2.34 2.36 2ol3H1 GLU 196 HG3 -0.02 -0.04 0.16 -0.04 2.34 2.40 2ol3H1 ASP 197 H -0.02 0.15 0.14 -0.55 8.40 8.12 2ol3H1 ASP 197 HA -0.02 0.17 0.81 -0.75 4.63 4.84 2ol3H1 ASP 197 HB2 -0.02 0.00 0.13 -0.04 2.71 2.79 2ol3H1 ASP 197 HB3 -0.02 0.00 0.25 -0.04 2.70 2.90 2ol3H1 LYS 198 H -0.03 0.20 -0.45 -0.55 8.42 7.58 2ol3H1 LYS 198 HA -0.06 0.04 0.90 -0.75 4.32 4.44 2ol3H1 LYS 198 HB2 -0.06 -0.02 -0.12 -0.04 1.87 1.63 2ol3H1 LYS 198 HB3 -0.09 0.04 -0.13 -0.04 1.79 1.57 2ol3H1 LYS 198 HG2 -0.06 0.03 -0.22 -0.04 1.46 1.17 2ol3H1 LYS 198 HG3 -0.04 -0.14 -0.56 -0.04 1.46 0.68 2ol3H1 LYS 198 HD2 -0.04 -0.05 -0.11 -0.04 1.69 1.44 2ol3H1 LYS 198 HD3 -0.07 0.09 -0.14 -0.04 1.68 1.52 2ol3H1 LYS 198 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.86 2ol3H1 LYS 198 HE3 -0.04 0.05 -0.05 -0.04 2.99 2.90 2ol3H1 VAL 199 H -0.14 0.52 0.17 -0.55 8.24 8.24 2ol3H1 VAL 199 HA -0.05 0.34 0.66 -0.75 4.13 4.32 2ol3H1 VAL 199 HB 0.08 0.03 0.09 -0.04 2.12 2.27 2ol3H1 VAL 199 HG13 0.10 0.00 -0.24 -0.04 0.97 0.79 2ol3H1 VAL 199 HG23 -0.32 0.00 -0.23 -0.04 0.95 0.36 2ol3H1 THR 200 H -0.07 0.40 0.18 -0.55 8.28 8.24 2ol3H1 THR 200 HA -0.28 0.31 1.08 -0.75 4.39 4.74 2ol3H1 THR 200 HB -0.12 -0.07 0.00 -0.04 4.32 4.09 2ol3H1 THR 200 HG23 -0.25 -0.00 -0.28 -0.04 1.22 0.65 2ol3H1 LEU 201 H -0.45 0.54 0.36 -0.55 8.37 8.27 2ol3H1 LEU 201 HA -0.27 0.43 1.05 -0.75 4.35 4.80 2ol3H1 LEU 201 HB2 -0.88 -0.04 0.18 -0.04 1.64 0.86 2ol3H1 LEU 201 HB3 -0.18 0.00 -0.02 -0.04 1.64 1.40 2ol3H1 LEU 201 HG -0.59 -0.04 -0.16 -0.04 1.64 0.81 2ol3H1 LEU 201 HD13 -0.37 0.01 -0.04 -0.04 0.93 0.50 2ol3H1 LEU 201 HD23 -0.91 0.01 -0.12 -0.04 0.89 -0.17 2ol3H1 ARG 202 H 0.07 0.50 0.29 -0.55 8.46 8.77 2ol3H1 ARG 202 HA -0.01 0.28 1.03 -0.75 4.34 4.88 2ol3H1 ARG 202 HB2 -0.38 -0.01 -0.17 -0.04 1.90 1.29 2ol3H1 ARG 202 HB3 0.15 -0.04 0.08 -0.04 1.80 1.94 2ol3H1 ARG 202 HG2 -1.47 -0.02 -0.31 -0.04 1.67 -0.18 2ol3H1 ARG 202 HG3 -0.79 0.04 -0.23 -0.04 1.67 0.65 2ol3H1 ARG 202 HD2 -0.72 -0.01 -0.15 -0.04 3.22 2.30 2ol3H1 ARG 202 HD3 -3.15 -0.00 -0.18 -0.04 3.22 -0.16 2ol3H1 CYS 203 H 0.41 0.87 0.34 -0.55 8.50 9.57 2ol3H1 CYS 203 HA 0.21 0.11 0.80 -0.75 4.58 4.94 2ol3H1 CYS 203 HB2 0.15 -0.01 -0.00 -0.04 2.97 3.06 2ol3H1 CYS 203 HB3 0.13 -0.01 0.19 -0.04 2.97 3.24 2ol3H1 TRP 204 H 0.26 0.68 0.40 -0.55 7.97 8.76 2ol3H1 TRP 204 HA 0.22 0.15 0.82 -0.75 4.62 5.06 2ol3H1 TRP 204 HB2 -0.27 -0.02 0.13 -0.04 3.23 3.03 2ol3H1 TRP 204 HB3 0.19 -0.00 -0.04 -0.04 3.23 3.33 2ol3H1 TRP 204 HD1 -0.33 0.25 -0.00 -0.04 7.22 7.10 2ol3H1 TRP 204 HE1 -0.12 -0.04 -0.10 -0.04 10.20 9.89 2ol3H1 TRP 204 HE3 0.28 0.02 -0.13 -0.04 7.59 7.72 2ol3H1 TRP 204 HZ2 -0.26 -0.02 -0.11 -0.04 7.44 7.01 2ol3H1 TRP 204 HZ3 0.26 0.01 -0.11 -0.04 7.13 7.24 2ol3H1 TRP 204 HH2 0.02 -0.00 -0.10 -0.04 7.19 7.07 2ol3H1 ALA 205 H 0.38 0.51 0.31 -0.55 8.40 9.06 2ol3H1 ALA 205 HA 0.22 0.19 0.65 -0.75 4.34 4.65 2ol3H1 ALA 205 HB3 0.07 0.00 -0.00 -0.04 1.41 1.43 2ol3H1 LEU 206 H 0.30 0.50 0.27 -0.55 8.37 8.89 2ol3H1 LEU 206 HA 0.33 0.21 1.23 -0.75 4.35 5.36 2ol3H1 LEU 206 HB2 0.18 0.03 -0.07 -0.04 1.64 1.74 2ol3H1 LEU 206 HB3 0.22 -0.03 0.07 -0.04 1.64 1.85 2ol3H1 LEU 206 HG 0.37 0.09 -0.17 -0.04 1.64 1.88 2ol3H1 LEU 206 HD13 0.16 -0.00 -0.09 -0.04 0.93 0.95 2ol3H1 LEU 206 HD23 0.61 0.04 -0.29 -0.04 0.89 1.21 2ol3H1 GLY 207 H 0.05 0.16 0.13 -0.55 8.43 8.22 2ol3H1 GLY 207 HA2 0.00 -0.08 0.29 -0.51 4.01 3.72 2ol3H1 GLY 207 HA3 0.07 0.04 0.37 -0.51 4.01 3.98 2ol3H1 PHE 208 H -0.34 0.41 0.07 -0.55 8.34 7.92 2ol3H1 PHE 208 HA 0.04 0.38 0.78 -0.75 4.62 5.07 2ol3H1 PHE 208 HB2 -0.36 0.10 0.03 -0.04 3.15 2.87 2ol3H1 PHE 208 HB3 -0.08 -0.09 -0.29 -0.04 3.06 2.55 2ol3H1 PHE 208 HD2 0.21 0.10 -0.41 -0.04 7.28 7.13 2ol3H1 PHE 208 HE2 0.11 0.12 -0.18 -0.04 7.38 7.40 2ol3H1 PHE 208 HZ 0.11 -0.03 -0.30 -0.04 7.32 7.06 2ol3H1 TYR 209 H 0.33 0.70 0.33 -0.55 8.29 9.10 2ol3H1 TYR 209 HA 0.35 0.01 0.43 -0.75 4.56 4.60 2ol3H1 TYR 209 HB2 0.19 0.04 -0.18 -0.04 3.06 3.07 2ol3H1 TYR 209 HB3 0.16 -0.09 -0.03 -0.04 2.98 2.97 2ol3H1 TYR 209 HD2 0.31 0.07 -0.11 -0.04 7.15 7.38 2ol3H1 TYR 209 HE2 0.21 0.06 -0.00 -0.04 6.85 7.07 2ol3H1 PRO 210 HA -1.38 0.11 0.35 -0.51 4.44 3.01 2ol3H1 PRO 210 HB2 -0.25 -0.10 0.07 -0.04 2.28 1.96 2ol3H1 PRO 210 HB3 -0.45 0.02 0.17 -0.04 2.02 1.72 2ol3H1 PRO 210 HG2 -0.13 0.05 0.12 -0.04 2.03 2.03 2ol3H1 PRO 210 HG3 -0.35 0.16 0.10 -0.04 2.03 1.90 2ol3H1 PRO 210 HD2 -0.01 -0.01 0.29 -0.04 3.68 3.91 2ol3H1 PRO 210 HD3 0.13 0.28 0.37 -0.04 3.65 4.39 2ol3H1 ALA 211 H -0.50 0.16 0.11 -0.55 8.40 7.62 2ol3H1 ALA 211 HA -0.32 0.14 0.34 -0.75 4.34 3.74 2ol3H1 ALA 211 HB3 -1.14 0.00 0.03 -0.04 1.41 0.27 2ol3H1 ASP 212 H -0.18 -0.02 -0.38 -0.55 8.40 7.27 2ol3H1 ASP 212 HA -0.10 0.03 0.47 -0.75 4.63 4.27 2ol3H1 ASP 212 HB2 -0.22 -0.00 0.06 -0.04 2.71 2.51 2ol3H1 ASP 212 HB3 -0.15 0.02 -0.03 -0.04 2.70 2.51 2ol3H1 ILE 213 H -0.06 0.28 0.28 -0.55 8.25 8.20 2ol3H1 ILE 213 HA -0.12 0.18 0.66 -0.75 4.18 4.15 2ol3H1 ILE 213 HB -0.24 0.10 -0.49 -0.04 1.89 1.23 2ol3H1 ILE 213 HG12 -0.19 -0.06 -0.05 -0.04 1.49 1.15 2ol3H1 ILE 213 HG13 -0.09 0.08 0.07 -0.04 1.21 1.24 2ol3H1 ILE 213 HG23 -0.09 -0.02 -0.25 -0.04 0.93 0.53 2ol3H1 ILE 213 HD13 -1.00 -0.01 -0.16 -0.04 0.88 -0.32 2ol3H1 THR 214 H 0.00 0.41 0.25 -0.55 8.28 8.39 2ol3H1 THR 214 HA 0.02 0.14 0.86 -0.75 4.39 4.65 2ol3H1 THR 214 HB 0.26 -0.05 0.09 -0.04 4.32 4.58 2ol3H1 THR 214 HG23 0.07 0.01 -0.09 -0.04 1.22 1.16 2ol3H1 LEU 215 H 0.03 0.22 0.13 -0.55 8.37 8.20 2ol3H1 LEU 215 HA -0.06 0.40 1.16 -0.75 4.35 5.09 2ol3H1 LEU 215 HB2 0.02 -0.04 0.02 -0.04 1.64 1.61 2ol3H1 LEU 215 HB3 -0.03 0.02 -0.06 -0.04 1.64 1.53 2ol3H1 LEU 215 HG -0.03 -0.08 -0.29 -0.04 1.64 1.20 2ol3H1 LEU 215 HD13 0.05 0.05 -0.25 -0.04 0.93 0.75 2ol3H1 LEU 215 HD23 -0.09 0.03 -0.15 -0.04 0.89 0.64 2ol3H1 THR 216 H -0.06 0.60 0.33 -0.55 8.28 8.61 2ol3H1 THR 216 HA 0.13 0.15 0.93 -0.75 4.39 4.85 2ol3H1 THR 216 HB 0.15 0.00 -0.24 -0.04 4.32 4.19 2ol3H1 THR 216 HG23 0.21 0.01 -0.10 -0.04 1.22 1.30 2ol3H1 TRP 217 H 0.33 0.18 0.20 -0.55 7.97 8.14 2ol3H1 TRP 217 HA 0.16 0.27 1.06 -0.75 4.62 5.35 2ol3H1 TRP 217 HB2 0.10 -0.03 0.05 -0.04 3.23 3.31 2ol3H1 TRP 217 HB3 0.17 0.05 -0.10 -0.04 3.23 3.32 2ol3H1 TRP 217 HD1 0.06 -0.01 -0.24 -0.04 7.22 6.99 2ol3H1 TRP 217 HE1 0.04 0.25 -0.24 -0.04 10.20 10.20 2ol3H1 TRP 217 HE3 0.20 0.06 -0.27 -0.04 7.59 7.54 2ol3H1 TRP 217 HZ2 0.01 -0.08 -0.30 -0.04 7.44 7.03 2ol3H1 TRP 217 HZ3 0.14 0.23 -0.35 -0.04 7.13 7.10 2ol3H1 TRP 217 HH2 0.06 -0.03 -0.27 -0.04 7.19 6.91 2ol3H1 GLN 218 H 0.41 0.78 0.42 -0.55 8.47 9.54 2ol3H1 GLN 218 HA 0.16 0.18 1.00 -0.75 4.36 4.95 2ol3H1 GLN 218 HB2 0.19 0.02 0.01 -0.04 2.15 2.33 2ol3H1 GLN 218 HB3 0.07 -0.09 -0.22 -0.04 2.02 1.74 2ol3H1 GLN 218 HG2 -0.00 0.04 -0.41 -0.04 2.40 1.99 2ol3H1 GLN 218 HG3 0.03 -0.07 -0.61 -0.04 2.39 1.70 2ol3H1 GLN 218 HE21 -0.21 -0.02 -0.10 -0.04 6.97 6.60 2ol3H1 GLN 218 HE22 -0.00 -0.11 -0.14 -0.04 7.69 7.40 2ol3H1 LEU 219 H 0.02 0.78 0.12 -0.55 8.37 8.74 2ol3H1 LEU 219 HA -0.29 0.35 1.04 -0.75 4.35 4.70 2ol3H1 LEU 219 HB2 -0.27 -0.06 -0.07 -0.04 1.64 1.20 2ol3H1 LEU 219 HB3 -0.15 -0.04 0.13 -0.04 1.64 1.54 2ol3H1 LEU 219 HG -1.94 -0.00 -0.08 -0.04 1.64 -0.42 2ol3H1 LEU 219 HD13 -0.09 -0.02 -0.04 -0.04 0.93 0.74 2ol3H1 LEU 219 HD23 -0.20 0.08 -0.10 -0.04 0.89 0.63 2ol3H1 ASN 220 H -0.03 0.59 0.21 -0.55 8.53 8.74 2ol3H1 ASN 220 HA -0.04 0.03 0.36 -0.75 4.76 4.36 2ol3H1 ASN 220 HB2 -0.07 0.12 -0.01 -0.04 2.88 2.87 2ol3H1 ASN 220 HB3 -0.08 -0.04 0.23 -0.04 2.79 2.87 2ol3H1 ASN 220 HD21 -0.23 -0.03 0.00 -0.04 7.03 6.73 2ol3H1 ASN 220 HD22 -0.08 -0.00 -0.06 -0.04 7.74 7.56 2ol3H1 GLY 221 H 0.03 0.11 -0.22 -0.55 8.43 7.79 2ol3H1 GLY 221 HA2 0.01 -0.01 0.27 -0.51 4.01 3.77 2ol3H1 GLY 221 HA3 -0.01 0.10 0.41 -0.51 4.01 4.00 2ol3H1 GLU 222 H -0.02 0.50 -0.51 -0.55 8.60 8.03 2ol3H1 GLU 222 HA -0.01 0.03 0.58 -0.75 4.29 4.14 2ol3H1 GLU 222 HB2 0.00 -0.05 0.11 -0.04 2.09 2.11 2ol3H1 GLU 222 HB3 -0.01 0.02 0.13 -0.04 1.99 2.09 2ol3H1 GLU 222 HG2 -0.03 0.56 0.18 -0.04 2.34 3.00 2ol3H1 GLU 222 HG3 0.00 -0.04 -0.28 -0.04 2.34 1.99 2ol3H1 GLU 223 H 0.01 0.08 0.17 -0.55 8.60 8.31 2ol3H1 GLU 223 HA 0.06 0.23 0.73 -0.75 4.29 4.55 2ol3H1 GLU 223 HB2 0.00 -0.02 0.09 -0.04 2.09 2.11 2ol3H1 GLU 223 HB3 0.03 -0.02 -0.07 -0.04 1.99 1.88 2ol3H1 GLU 223 HG2 0.06 0.04 0.08 -0.04 2.34 2.48 2ol3H1 GLU 223 HG3 0.01 0.03 -0.08 -0.04 2.34 2.26 2ol3H1 LEU 224 H 0.13 0.48 0.29 -0.55 8.37 8.72 2ol3H1 LEU 224 HA 0.09 0.07 0.85 -0.75 4.35 4.61 2ol3H1 LEU 224 HB2 0.22 0.05 0.13 -0.04 1.64 2.00 2ol3H1 LEU 224 HB3 0.12 0.04 -0.04 -0.04 1.64 1.72 2ol3H1 LEU 224 HG 0.16 -0.01 -0.10 -0.04 1.64 1.65 2ol3H1 LEU 224 HD13 0.22 0.00 -0.49 -0.04 0.93 0.62 2ol3H1 LEU 224 HD23 0.25 0.00 -0.15 -0.04 0.89 0.95 2ol3H1 ILE 225 H 0.05 0.07 0.20 -0.55 8.25 8.02 2ol3H1 ILE 225 HA 0.04 0.22 0.84 -0.75 4.18 4.52 2ol3H1 ILE 225 HB 0.03 0.02 -0.09 -0.04 1.89 1.80 2ol3H1 ILE 225 HG12 0.02 -0.02 0.10 -0.04 1.49 1.55 2ol3H1 ILE 225 HG13 0.02 0.04 0.08 -0.04 1.21 1.31 2ol3H1 ILE 225 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 2ol3H1 ILE 225 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.83 2ol3H1 GLN 226 H 0.04 -0.00 0.11 -0.55 8.47 8.07 2ol3H1 GLN 226 HA 0.02 0.23 0.91 -0.75 4.36 4.76 2ol3H1 GLN 226 HB2 0.01 0.02 0.12 -0.04 2.15 2.25 2ol3H1 GLN 226 HB3 0.02 -0.03 0.03 -0.04 2.02 2.00 2ol3H1 GLN 226 HG2 0.01 0.04 -0.20 -0.04 2.40 2.20 2ol3H1 GLN 226 HG3 0.01 0.02 -0.02 -0.04 2.39 2.36 2ol3H1 GLN 226 HE21 0.06 0.04 -0.02 -0.04 6.97 7.01 2ol3H1 GLN 226 HE22 0.03 0.01 -0.00 -0.04 7.69 7.69 2ol3H1 ASP 227 H 0.00 0.13 0.13 -0.55 8.40 8.12 2ol3H1 ASP 227 HA -0.01 0.05 0.29 -0.75 4.63 4.21 2ol3H1 ASP 227 HB2 -0.02 0.04 -0.06 -0.04 2.71 2.62 2ol3H1 ASP 227 HB3 -0.03 0.00 0.16 -0.04 2.70 2.79 2ol3H1 MET 228 H 0.02 0.04 -0.48 -0.55 8.47 7.50 2ol3H1 MET 228 HA 0.00 0.25 0.90 -0.75 4.52 4.92 2ol3H1 MET 228 HB2 0.06 -0.02 -0.06 -0.04 2.15 2.09 2ol3H1 MET 228 HB3 0.07 -0.04 -0.11 -0.04 2.03 1.92 2ol3H1 MET 228 HG2 0.09 0.05 -0.00 -0.04 2.63 2.72 2ol3H1 MET 228 HG3 0.13 0.03 -0.07 -0.04 2.56 2.61 2ol3H1 MET 228 HE3 0.12 0.07 0.09 -0.04 2.10 2.34 2ol3H1 GLU 229 H 0.05 0.62 0.31 -0.55 8.60 9.03 2ol3H1 GLU 229 HA 0.02 0.12 0.82 -0.75 4.29 4.50 2ol3H1 GLU 229 HB2 0.32 -0.10 0.12 -0.04 2.09 2.38 2ol3H1 GLU 229 HB3 0.21 0.03 -0.02 -0.04 1.99 2.18 2ol3H1 GLU 229 HG2 0.02 0.11 -0.10 -0.04 2.34 2.33 2ol3H1 GLU 229 HG3 0.05 -0.05 -0.09 -0.04 2.34 2.21 2ol3H1 LEU 230 H -0.10 0.21 0.20 -0.55 8.37 8.13 2ol3H1 LEU 230 HA -0.34 0.38 1.06 -0.75 4.35 4.71 2ol3H1 LEU 230 HB2 -0.09 -0.03 0.03 -0.04 1.64 1.50 2ol3H1 LEU 230 HB3 -0.17 0.00 -0.02 -0.04 1.64 1.41 2ol3H1 LEU 230 HG -0.05 0.09 0.06 -0.04 1.64 1.70 2ol3H1 LEU 230 HD13 0.06 0.06 -0.38 -0.04 0.93 0.64 2ol3H1 LEU 230 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 2ol3H1 VAL 231 H -0.59 0.37 0.23 -0.55 8.24 7.70 2ol3H1 VAL 231 HA -0.36 0.13 0.90 -0.75 4.13 4.04 2ol3H1 VAL 231 HB -0.43 0.11 -0.02 -0.04 2.12 1.74 2ol3H1 VAL 231 HG13 -0.69 -0.01 -0.16 -0.04 0.97 0.07 2ol3H1 VAL 231 HG23 -1.50 0.03 0.05 -0.04 0.95 -0.51 2ol3H1 GLU 232 H -0.15 0.10 0.10 -0.55 8.60 8.10 2ol3H1 GLU 232 HA -0.08 -0.02 0.40 -0.75 4.29 3.83 2ol3H1 GLU 232 HB2 -0.04 0.00 0.06 -0.04 2.09 2.07 2ol3H1 GLU 232 HB3 -0.03 0.07 0.06 -0.04 1.99 2.05 2ol3H1 GLU 232 HG2 -0.08 -0.06 0.13 -0.04 2.34 2.29 2ol3H1 GLU 232 HG3 -0.04 0.01 0.05 -0.04 2.34 2.32 2ol3H1 THR 233 H -0.03 0.02 0.23 -0.55 8.28 7.96 2ol3H1 THR 233 HA 0.07 0.11 0.55 -0.75 4.39 4.37 2ol3H1 THR 233 HB -0.01 -0.10 0.14 -0.04 4.32 4.31 2ol3H1 THR 233 HG23 0.13 0.04 -0.08 -0.04 1.22 1.27 2ol3H1 ARG 234 H 0.12 0.56 0.46 -0.55 8.46 9.05 2ol3H1 ARG 234 HA 0.14 0.17 0.95 -0.75 4.34 4.85 2ol3H1 ARG 234 HB2 0.06 0.03 0.07 -0.04 1.90 2.02 2ol3H1 ARG 234 HB3 0.04 0.07 -0.01 -0.04 1.80 1.86 2ol3H1 ARG 234 HG2 0.09 0.22 0.21 -0.04 1.67 2.15 2ol3H1 ARG 234 HG3 0.09 -0.05 -0.16 -0.04 1.67 1.51 2ol3H1 ARG 234 HD2 0.07 -0.02 -0.04 -0.04 3.22 3.19 2ol3H1 ARG 234 HD3 0.01 0.04 -0.04 -0.04 3.22 3.19 2ol3H1 PRO 235 HA -0.60 0.14 0.67 -0.51 4.44 4.15 2ol3H1 PRO 235 HB2 -0.20 -0.12 0.06 -0.04 2.28 1.98 2ol3H1 PRO 235 HB3 -0.19 0.06 0.09 -0.04 2.02 1.95 2ol3H1 PRO 235 HG2 -0.02 0.03 0.14 -0.04 2.03 2.14 2ol3H1 PRO 235 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 2ol3H1 PRO 235 HD2 0.06 0.11 0.24 -0.04 3.68 4.05 2ol3H1 PRO 235 HD3 0.13 0.18 0.21 -0.04 3.65 4.13 2ol3H1 ALA 236 H -0.31 0.84 0.43 -0.55 8.40 8.81 2ol3H1 ALA 236 HA -0.03 0.15 0.52 -0.75 4.34 4.22 2ol3H1 ALA 236 HB3 -0.07 -0.02 -0.02 -0.04 1.41 1.26 2ol3H1 GLY 237 H -0.18 0.01 -0.29 -0.55 8.43 7.42 2ol3H1 GLY 237 HA2 -0.09 -0.00 0.25 -0.51 4.01 3.65 2ol3H1 GLY 237 HA3 -0.06 0.16 0.45 -0.51 4.01 4.06 2ol3H1 ASP 238 H -0.14 -0.05 -0.08 -0.55 8.40 7.58 2ol3H1 ASP 238 HA -0.07 0.20 0.63 -0.75 4.63 4.64 2ol3H1 ASP 238 HB2 -0.05 0.02 0.14 -0.04 2.71 2.79 2ol3H1 ASP 238 HB3 -0.05 0.15 -0.21 -0.04 2.70 2.55 2ol3H1 GLY 239 H -0.16 0.03 0.04 -0.55 8.43 7.80 2ol3H1 GLY 239 HA2 -0.13 0.03 0.34 -0.51 4.01 3.74 2ol3H1 GLY 239 HA3 -0.12 0.24 0.67 -0.51 4.01 4.29 2ol3H1 THR 240 H -0.14 0.00 -0.45 -0.55 8.28 7.14 2ol3H1 THR 240 HA 0.10 0.34 0.77 -0.75 4.39 4.85 2ol3H1 THR 240 HB -0.02 0.01 -0.11 -0.04 4.32 4.16 2ol3H1 THR 240 HG23 0.02 0.05 -0.26 -0.04 1.22 0.99 2ol3H1 PHE 241 H -0.12 0.79 0.32 -0.55 8.34 8.78 2ol3H1 PHE 241 HA -0.17 0.07 1.17 -0.75 4.62 4.94 2ol3H1 PHE 241 HB2 -0.71 0.08 -0.04 -0.04 3.15 2.44 2ol3H1 PHE 241 HB3 -0.23 0.08 0.08 -0.04 3.06 2.94 2ol3H1 PHE 241 HD2 0.01 0.14 -0.32 -0.04 7.28 7.06 2ol3H1 PHE 241 HE2 0.20 0.04 -0.07 -0.04 7.38 7.51 2ol3H1 PHE 241 HZ 0.11 0.01 -0.04 -0.04 7.32 7.35 2ol3H1 GLN 242 H 0.06 0.68 0.42 -0.55 8.47 9.08 2ol3H1 GLN 242 HA 0.26 0.27 0.95 -0.75 4.36 5.08 2ol3H1 GLN 242 HB2 0.33 0.04 0.09 -0.04 2.15 2.57 2ol3H1 GLN 242 HB3 0.15 -0.14 -0.02 -0.04 2.02 1.97 2ol3H1 GLN 242 HG2 0.06 -0.03 -0.14 -0.04 2.40 2.25 2ol3H1 GLN 242 HG3 0.16 0.01 -0.08 -0.04 2.39 2.44 2ol3H1 GLN 242 HE21 0.13 0.03 -0.06 -0.04 6.97 7.02 2ol3H1 GLN 242 HE22 0.10 -0.08 -0.09 -0.04 7.69 7.57 2ol3H1 LYS 243 H 0.43 0.63 0.39 -0.55 8.42 9.32 2ol3H1 LYS 243 HA -0.00 0.08 0.60 -0.75 4.32 4.25 2ol3H1 LYS 243 HB2 0.23 0.02 -0.12 -0.04 1.87 1.96 2ol3H1 LYS 243 HB3 0.20 -0.03 -0.04 -0.04 1.79 1.89 2ol3H1 LYS 243 HG2 -0.07 0.01 -0.07 -0.04 1.46 1.29 2ol3H1 LYS 243 HG3 -0.13 0.30 0.16 -0.04 1.46 1.74 2ol3H1 LYS 243 HD2 0.06 -0.03 0.02 -0.04 1.69 1.70 2ol3H1 LYS 243 HD3 0.00 -0.05 -0.09 -0.04 1.68 1.50 2ol3H1 LYS 243 HE2 -0.09 -0.04 0.00 -0.04 2.99 2.82 2ol3H1 LYS 243 HE3 -0.10 0.24 0.06 -0.04 2.99 3.15 2ol3H1 TRP 244 H -0.50 0.18 0.20 -0.55 7.97 7.30 2ol3H1 TRP 244 HA -0.14 0.37 0.90 -0.75 4.62 4.99 2ol3H1 TRP 244 HB2 -0.74 -0.01 -0.10 -0.04 3.23 2.33 2ol3H1 TRP 244 HB3 -0.88 -0.05 -0.14 -0.04 3.23 2.12 2ol3H1 TRP 244 HD1 -0.85 -0.00 -0.17 -0.04 7.22 6.16 2ol3H1 TRP 244 HE1 -0.23 0.01 -0.11 -0.04 10.20 9.82 2ol3H1 TRP 244 HE3 -0.21 0.06 -0.71 -0.04 7.59 6.68 2ol3H1 TRP 244 HZ2 -0.12 -0.00 -0.14 -0.04 7.44 7.14 2ol3H1 TRP 244 HZ3 -0.13 0.01 -0.22 -0.04 7.13 6.75 2ol3H1 TRP 244 HH2 -0.12 -0.01 -0.19 -0.04 7.19 6.83 2ol3H1 ALA 245 H 0.33 0.42 0.29 -0.55 8.40 8.89 2ol3H1 ALA 245 HA 0.33 0.50 0.94 -0.75 4.34 5.35 2ol3H1 ALA 245 HB3 0.26 -0.01 -0.06 -0.04 1.41 1.55 2ol3H1 SER 246 H 0.27 0.45 0.37 -0.55 8.46 9.00 2ol3H1 SER 246 HA -0.11 0.35 1.13 -0.75 4.49 5.11 2ol3H1 SER 246 HB2 -0.24 0.04 -0.10 -0.04 3.95 3.61 2ol3H1 SER 246 HB3 -0.19 -0.09 -0.23 -0.04 3.93 3.37 2ol3H1 VAL 247 H -0.60 0.43 0.37 -0.55 8.24 7.89 2ol3H1 VAL 247 HA -0.25 0.25 0.82 -0.75 4.13 4.20 2ol3H1 VAL 247 HB -0.73 -0.02 -0.05 -0.04 2.12 1.27 2ol3H1 VAL 247 HG13 -0.19 0.05 -0.08 -0.04 0.97 0.71 2ol3H1 VAL 247 HG23 -0.67 0.02 -0.26 -0.04 0.95 0.01 2ol3H1 VAL 248 H -0.21 0.22 0.11 -0.55 8.24 7.81 2ol3H1 VAL 248 HA -0.27 0.36 1.00 -0.75 4.13 4.46 2ol3H1 VAL 248 HB -0.13 0.00 -0.07 -0.04 2.12 1.88 2ol3H1 VAL 248 HG13 -0.13 -0.02 -0.18 -0.04 0.97 0.60 2ol3H1 VAL 248 HG23 -0.10 -0.00 0.10 -0.04 0.95 0.91 2ol3H1 VAL 249 H -0.41 0.39 0.22 -0.55 8.24 7.88 2ol3H1 VAL 249 HA -0.34 0.16 0.70 -0.75 4.13 3.89 2ol3H1 VAL 249 HB -0.74 0.06 -0.04 -0.04 2.12 1.36 2ol3H1 VAL 249 HG13 -1.31 0.01 -0.15 -0.04 0.97 -0.52 2ol3H1 VAL 249 HG23 -0.41 0.02 -0.21 -0.04 0.95 0.32 2ol3H1 PRO 250 HA -0.06 0.14 0.66 -0.51 4.44 4.67 2ol3H1 PRO 250 HB2 -0.02 -0.04 0.10 -0.04 2.28 2.28 2ol3H1 PRO 250 HB3 -0.02 0.06 0.15 -0.04 2.02 2.18 2ol3H1 PRO 250 HG2 0.03 0.01 0.10 -0.04 2.03 2.14 2ol3H1 PRO 250 HG3 -0.01 0.04 0.10 -0.04 2.03 2.12 2ol3H1 PRO 250 HD2 0.03 0.08 0.18 -0.04 3.68 3.93 2ol3H1 PRO 250 HD3 -0.06 0.18 0.23 -0.04 3.65 3.96 2ol3H1 LEU 251 H -0.04 0.41 0.20 -0.55 8.37 8.40 2ol3H1 LEU 251 HA -0.02 0.01 0.29 -0.75 4.35 3.87 2ol3H1 LEU 251 HB2 -0.01 0.10 -0.12 -0.04 1.64 1.57 2ol3H1 LEU 251 HB3 -0.01 0.01 0.02 -0.04 1.64 1.62 2ol3H1 LEU 251 HG 0.01 -0.02 -0.19 -0.04 1.64 1.40 2ol3H1 LEU 251 HD13 0.05 -0.05 0.01 -0.04 0.93 0.90 2ol3H1 LEU 251 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.84 2ol3H1 GLY 252 H 0.04 0.13 0.08 -0.55 8.43 8.14 2ol3H1 GLY 252 HA2 0.03 0.01 0.42 -0.51 4.01 3.96 2ol3H1 GLY 252 HA3 -0.02 0.19 0.68 -0.51 4.01 4.34 2ol3H1 LYS 253 H -0.08 0.57 -0.65 -0.55 8.42 7.71 2ol3H1 LYS 253 HA -0.50 0.02 0.32 -0.75 4.32 3.40 2ol3H1 LYS 253 HB2 -0.02 0.29 0.04 -0.04 1.87 2.14 2ol3H1 LYS 253 HB3 0.02 -0.07 0.13 -0.04 1.79 1.83 2ol3H1 LYS 253 HG2 -0.41 -0.05 -0.00 -0.04 1.46 0.96 2ol3H1 LYS 253 HG3 -0.12 0.08 -0.02 -0.04 1.46 1.36 2ol3H1 LYS 253 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2ol3H1 LYS 253 HD3 0.04 0.02 0.04 -0.04 1.68 1.74 2ol3H1 LYS 253 HE2 0.21 -0.00 0.02 -0.04 2.99 3.17 2ol3H1 LYS 253 HE3 0.15 -0.02 0.01 -0.04 2.99 3.09 2ol3H1 GLU 254 H 0.03 0.07 -0.94 -0.55 8.60 7.22 2ol3H1 GLU 254 HA 0.01 0.05 0.22 -0.75 4.29 3.81 2ol3H1 GLU 254 HB2 0.29 -0.04 0.10 -0.04 2.09 2.40 2ol3H1 GLU 254 HB3 0.39 0.12 -0.03 -0.04 1.99 2.44 2ol3H1 GLU 254 HG2 0.14 0.01 -0.04 -0.04 2.34 2.40 2ol3H1 GLU 254 HG3 -0.27 0.03 -0.08 -0.04 2.34 1.99 2ol3H1 GLN 255 H 0.22 0.10 -0.03 -0.55 8.47 8.21 2ol3H1 GLN 255 HA 0.29 0.16 0.39 -0.75 4.36 4.44 2ol3H1 GLN 255 HB2 0.26 -0.03 0.10 -0.04 2.15 2.43 2ol3H1 GLN 255 HB3 0.28 0.01 -0.06 -0.04 2.02 2.21 2ol3H1 GLN 255 HG2 0.16 -0.02 0.07 -0.04 2.40 2.58 2ol3H1 GLN 255 HG3 0.14 -0.03 0.04 -0.04 2.39 2.49 2ol3H1 GLN 255 HE21 0.04 -0.02 0.00 -0.04 6.97 6.96 2ol3H1 GLN 255 HE22 0.04 -0.04 0.02 -0.04 7.69 7.66 2ol3H1 TYR 256 H 0.43 0.20 -0.42 -0.55 8.29 7.95 2ol3H1 TYR 256 HA 0.06 -0.02 0.32 -0.75 4.56 4.16 2ol3H1 TYR 256 HB2 0.11 0.21 0.08 -0.04 3.06 3.43 2ol3H1 TYR 256 HB3 -0.09 -0.09 0.10 -0.04 2.98 2.86 2ol3H1 TYR 256 HD2 0.05 -0.06 -0.05 -0.04 7.15 7.05 2ol3H1 TYR 256 HE2 0.05 -0.01 -0.02 -0.04 6.85 6.82 2ol3H1 TYR 257 H 0.49 0.53 -0.32 -0.55 8.29 8.44 2ol3H1 TYR 257 HA 0.26 0.31 1.20 -0.75 4.56 5.58 2ol3H1 TYR 257 HB2 0.19 0.11 0.13 -0.04 3.06 3.44 2ol3H1 TYR 257 HB3 0.38 -0.08 -0.01 -0.04 2.98 3.22 2ol3H1 TYR 257 HD2 0.10 0.13 -0.12 -0.04 7.15 7.22 2ol3H1 TYR 257 HE2 0.01 -0.03 -0.09 -0.04 6.85 6.70 2ol3H1 THR 258 H 0.39 0.58 0.43 -0.55 8.28 9.14 2ol3H1 THR 258 HA 0.20 0.28 1.11 -0.75 4.39 5.23 2ol3H1 THR 258 HB -0.03 0.12 0.09 -0.04 4.32 4.45 2ol3H1 THR 258 HG23 0.13 -0.01 -0.17 -0.04 1.22 1.13 2ol3H1 CYS 259 H -0.39 0.58 0.27 -0.55 8.50 8.42 2ol3H1 CYS 259 HA -0.83 0.22 0.97 -0.75 4.58 4.19 2ol3H1 CYS 259 HB2 -2.58 -0.01 -0.09 -0.04 2.97 0.26 2ol3H1 CYS 259 HB3 -0.70 -0.12 -0.02 -0.04 2.97 2.09 2ol3H1 HIS 260 H -0.26 0.63 0.40 -0.55 8.41 8.63 2ol3H1 HIS 260 HA -0.30 0.29 1.05 -0.75 4.63 4.92 2ol3H1 HIS 260 HB2 -0.11 0.00 0.07 -0.04 3.26 3.18 2ol3H1 HIS 260 HB3 -0.50 -0.01 -0.07 -0.04 3.20 2.58 2ol3H1 HIS 260 HD2 -0.09 0.05 -0.43 -0.04 6.97 6.45 2ol3H1 HIS 260 HE1 0.00 -0.02 -0.09 -0.04 7.75 7.59 2ol3H1 VAL 261 H -0.42 0.59 0.18 -0.55 8.24 8.04 2ol3H1 VAL 261 HA -0.33 0.32 1.10 -0.75 4.13 4.47 2ol3H1 VAL 261 HB -0.19 -0.05 0.08 -0.04 2.12 1.92 2ol3H1 VAL 261 HG13 -0.15 -0.01 -0.24 -0.04 0.97 0.53 2ol3H1 VAL 261 HG23 -0.17 -0.00 -0.31 -0.04 0.95 0.43 2ol3H1 TYR 262 H -0.12 0.50 0.26 -0.55 8.29 8.38 2ol3H1 TYR 262 HA -0.00 0.13 0.86 -0.75 4.56 4.80 2ol3H1 TYR 262 HB2 -0.04 -0.05 0.11 -0.04 3.06 3.05 2ol3H1 TYR 262 HB3 -0.02 0.03 -0.02 -0.04 2.98 2.93 2ol3H1 TYR 262 HD2 -0.01 0.03 -0.07 -0.04 7.15 7.06 2ol3H1 TYR 262 HE2 0.01 0.01 -0.15 -0.04 6.85 6.68 2ol3H1 HIS 263 H 0.11 0.28 0.09 -0.55 8.41 8.35 2ol3H1 HIS 263 HA -0.03 0.15 0.69 -0.75 4.63 4.69 2ol3H1 HIS 263 HB2 -0.17 0.05 -0.21 -0.04 3.26 2.89 2ol3H1 HIS 263 HB3 -0.06 -0.07 0.06 -0.04 3.20 3.09 2ol3H1 HIS 263 HD2 -0.43 -0.05 -0.09 -0.04 6.97 6.35 2ol3H1 HIS 263 HE1 0.11 0.23 -0.23 -0.04 7.75 7.81 2ol3H1 GLN 264 H -0.27 0.21 0.09 -0.55 8.47 7.95 2ol3H1 GLN 264 HA 0.02 0.06 0.24 -0.75 4.36 3.92 2ol3H1 GLN 264 HB2 -0.00 0.07 0.07 -0.04 2.15 2.24 2ol3H1 GLN 264 HB3 -0.07 -0.04 0.11 -0.04 2.02 1.97 2ol3H1 GLN 264 HG2 -0.41 -0.05 0.10 -0.04 2.40 2.00 2ol3H1 GLN 264 HG3 0.01 0.10 -0.05 -0.04 2.39 2.41 2ol3H1 GLN 264 HE21 -0.14 -0.03 0.04 -0.04 6.97 6.80 2ol3H1 GLN 264 HE22 -0.28 0.02 0.03 -0.04 7.69 7.42 2ol3H1 GLY 265 H 0.79 -0.05 -0.61 -0.55 8.43 8.01 2ol3H1 GLY 265 HA2 0.14 0.11 0.48 -0.51 4.01 4.23 2ol3H1 GLY 265 HA3 0.19 -0.04 0.13 -0.51 4.01 3.78 2ol3H1 LEU 266 H 0.15 0.37 0.05 -0.55 8.37 8.39 2ol3H1 LEU 266 HA 0.03 0.06 0.45 -0.75 4.35 4.14 2ol3H1 LEU 266 HB2 0.05 -0.03 0.05 -0.04 1.64 1.67 2ol3H1 LEU 266 HB3 0.02 -0.00 0.05 -0.04 1.64 1.66 2ol3H1 LEU 266 HG 0.01 -0.06 0.10 -0.04 1.64 1.66 2ol3H1 LEU 266 HD13 -0.04 -0.04 0.03 -0.04 0.93 0.85 2ol3H1 LEU 266 HD23 -0.02 0.03 0.06 -0.04 0.89 0.92 2ol3H1 PRO 267 HA 0.03 0.14 0.53 -0.51 4.44 4.63 2ol3H1 PRO 267 HB2 0.02 -0.02 0.07 -0.04 2.28 2.31 2ol3H1 PRO 267 HB3 0.02 0.03 0.14 -0.04 2.02 2.17 2ol3H1 PRO 267 HG2 0.01 0.05 0.05 -0.04 2.03 2.10 2ol3H1 PRO 267 HG3 0.01 0.00 0.10 -0.04 2.03 2.10 2ol3H1 PRO 267 HD2 0.02 0.07 0.27 -0.04 3.68 3.99 2ol3H1 PRO 267 HD3 0.02 0.17 0.25 -0.04 3.65 4.05 2ol3H1 GLU 268 H 0.02 0.12 -0.26 -0.55 8.60 7.94 2ol3H1 GLU 268 HA 0.04 0.10 0.35 -0.75 4.29 4.02 2ol3H1 GLU 268 HB2 0.03 0.01 0.01 -0.04 2.09 2.10 2ol3H1 GLU 268 HB3 0.02 0.22 -0.05 -0.04 1.99 2.14 2ol3H1 GLU 268 HG2 0.01 -0.08 -0.21 -0.04 2.34 2.02 2ol3H1 GLU 268 HG3 0.00 -0.00 -0.24 -0.04 2.34 2.06 2ol3H1 PRO 269 HA -0.05 0.18 0.52 -0.51 4.44 4.58 2ol3H1 PRO 269 HB2 0.13 -0.01 0.13 -0.04 2.28 2.49 2ol3H1 PRO 269 HB3 0.02 0.01 -0.02 -0.04 2.02 1.99 2ol3H1 PRO 269 HG2 0.23 0.02 0.04 -0.04 2.03 2.28 2ol3H1 PRO 269 HG3 0.26 -0.01 0.06 -0.04 2.03 2.30 2ol3H1 PRO 269 HD2 0.08 0.10 0.13 -0.04 3.68 3.95 2ol3H1 PRO 269 HD3 0.08 0.16 0.15 -0.04 3.65 4.00 2ol3H1 LEU 270 H -0.10 0.14 0.37 -0.55 8.37 8.23 2ol3H1 LEU 270 HA -0.08 0.07 0.46 -0.75 4.35 4.05 2ol3H1 LEU 270 HB2 -0.08 -0.03 0.12 -0.04 1.64 1.61 2ol3H1 LEU 270 HB3 -0.05 0.06 0.19 -0.04 1.64 1.80 2ol3H1 LEU 270 HG -0.12 0.05 0.18 -0.04 1.64 1.72 2ol3H1 LEU 270 HD13 -0.13 -0.02 -0.24 -0.04 0.93 0.50 2ol3H1 LEU 270 HD23 -0.04 0.00 0.03 -0.04 0.89 0.84 2ol3H1 THR 271 H -0.13 0.17 0.21 -0.55 8.28 7.98 2ol3H1 THR 271 HA -0.47 0.30 1.08 -0.75 4.39 4.54 2ol3H1 THR 271 HB -0.17 -0.07 0.11 -0.04 4.32 4.15 2ol3H1 THR 271 HG23 -0.41 0.01 -0.10 -0.04 1.22 0.69 2ol3H1 LEU 272 H -0.33 0.73 0.29 -0.55 8.37 8.51 2ol3H1 LEU 272 HA -0.07 0.17 0.93 -0.75 4.35 4.63 2ol3H1 LEU 272 HB2 -0.21 0.04 -0.07 -0.04 1.64 1.36 2ol3H1 LEU 272 HB3 -0.06 -0.08 -0.13 -0.04 1.64 1.34 2ol3H1 LEU 272 HG -0.00 -0.01 -0.31 -0.04 1.64 1.27 2ol3H1 LEU 272 HD13 0.04 0.02 0.06 -0.04 0.93 1.00 2ol3H1 LEU 272 HD23 -0.07 0.06 -0.37 -0.04 0.89 0.46 2ol3H1 ARG 273 H 0.07 -0.11 0.20 -0.55 8.46 8.05 2ol3H1 ARG 273 HA 0.18 0.29 1.06 -0.75 4.34 5.12 2ol3H1 ARG 273 HB2 0.13 0.10 0.05 -0.04 1.90 2.14 2ol3H1 ARG 273 HB3 0.06 0.02 -0.16 -0.04 1.80 1.68 2ol3H1 ARG 273 HG2 0.04 -0.22 0.05 -0.04 1.67 1.50 2ol3H1 ARG 273 HG3 0.01 0.15 -0.33 -0.04 1.67 1.46 2ol3H1 ARG 273 HD2 -0.02 -0.03 -0.06 -0.04 3.22 3.07 2ol3H1 ARG 273 HD3 0.01 0.04 -0.06 -0.04 3.22 3.17 2ol3H1 TRP 274 H 0.20 -0.16 0.11 -0.55 7.97 7.57 2ol3H1 TRP 274 HA 0.11 -0.04 0.37 -0.75 4.62 4.30 2ol3H1 TRP 274 HB2 0.15 -0.10 -0.10 -0.04 3.23 3.14 2ol3H1 TRP 274 HB3 0.17 0.48 0.33 -0.04 3.23 4.18 2ol3H1 TRP 274 HD1 0.09 0.14 -0.03 -0.04 7.22 7.38 2ol3H1 TRP 274 HE1 0.13 -0.07 -0.08 -0.04 10.20 10.14 2ol3H1 TRP 274 HE3 0.12 0.07 -0.19 -0.04 7.59 7.55 2ol3H1 TRP 274 HZ2 0.23 -0.02 -0.07 -0.04 7.44 7.54 2ol3H1 TRP 274 HZ3 0.09 0.03 -0.02 -0.04 7.13 7.18 2ol3H1 TRP 274 HH2 0.06 0.02 -0.04 -0.04 7.19 7.19 2ol3H1 GLU 275 H -0.20 0.18 0.11 -0.55 8.60 8.14 2ol3H1 GLU 275 HA -0.57 0.28 0.94 -0.75 4.29 4.18 2ol3H1 GLU 275 HB2 -0.15 -0.03 -0.04 -0.04 2.09 1.83 2ol3H1 GLU 275 HB3 -0.18 0.00 0.17 -0.04 1.99 1.93 2ol3H1 GLU 275 HG2 -0.19 -0.04 -0.10 -0.04 2.34 1.97 2ol3H1 GLU 275 HG3 -0.20 0.05 0.03 -0.04 2.34 2.18 2ol3H1 PRO 276 HA -0.77 0.09 0.22 -0.51 4.44 3.46 2ol3H1 PRO 276 HB2 -0.18 0.03 0.06 -0.04 2.28 2.15 2ol3H1 PRO 276 HB3 -0.07 0.03 0.06 -0.04 2.02 1.99 2ol3H1 PRO 276 HG2 -0.10 0.04 0.04 -0.04 2.03 1.96 2ol3H1 PRO 276 HG3 -0.29 0.03 -0.02 -0.04 2.03 1.71 2ol3H1 PRO 276 HD2 -0.39 0.10 0.15 -0.04 3.68 3.50 2ol3H1 PRO 276 HD3 -1.03 0.35 0.08 -0.04 3.65 3.01