============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 4 1.000 -1.676 37.438 38.937 -99.200 -91.000 PHE 17 1.000 5.976 39.247 34.013 -99.200 -91.000 TYR 31 0.840 -12.683 57.440 30.001 -99.200 -91.000 TYR 32 0.840 -7.444 59.333 26.543 -99.200 -91.000 TYR 45 0.840 -10.544 48.108 34.488 -99.200 -91.000 PHE 51 1.000 7.245 50.429 33.460 -99.200 -91.000 TYR 58 0.840 0.909 52.217 14.750 -99.200 -91.000 TYR 61 0.840 -5.517 55.061 3.193 -99.200 -91.000 PHE 65 1.000 -9.031 58.266 12.862 -99.200 -91.000 PHE 69 1.000 -9.271 58.300 19.513 -99.200 -91.000 PHE 77 1.000 -4.401 59.159 14.680 -99.200 -91.000 PHE 82 1.000 -4.905 49.869 10.475 -99.200 -91.000 PHE 98 1.000 9.328 51.368 24.430 -99.200 -91.000 TYR 124 0.840 13.708 46.609 28.244 -99.200 -91.000 PHE 125 1.000 12.271 46.296 36.132 -99.200 -91.000 TRP 129 1.040 18.305 40.115 41.139 -99.200 -91.000 TRP6 129 1.020 16.050 40.274 41.834 -99.200 -91.000 PHE 133 1.000 19.248 35.801 44.308 -99.200 -91.000 PHE 137 1.000 26.835 30.529 47.898 -99.200 -91.000 TYR 141 0.840 18.469 24.124 46.210 -99.200 -91.000 PHE 143 1.000 8.224 25.402 42.047 -99.200 -91.000 TYR 144 0.840 7.835 19.490 47.226 -99.200 -91.000 TYR 159 0.840 23.054 30.043 51.454 -99.200 -91.000 PHE 163 1.000 17.395 39.948 51.126 -99.200 -91.000 HIS 165 0.900 9.958 37.459 56.283 -99.200 -91.000 PHE 172 1.000 -6.518 36.461 52.583 -99.200 -91.000 PHE 175 1.000 0.517 36.374 52.552 -99.200 -91.000 TYR 182 0.840 14.441 44.195 40.398 -99.200 -91.000 PHE 211 1.000 1.946 44.114 46.836 -99.200 -91.000 TRP 214 1.040 -1.039 41.332 53.059 -99.200 -91.000 TRP6 214 1.020 -1.727 40.267 51.063 -99.200 -91.000 PHE 222 1.000 20.812 40.205 60.146 -99.200 -91.000 HIS 226 0.900 17.849 28.890 49.955 -99.200 -91.000 PHE 230 1.000 10.669 33.521 37.385 -99.200 -91.000 TYR 236 0.840 -1.118 35.983 29.765 -99.200 -91.000 PHE 251 1.000 -12.969 44.065 25.096 -99.200 -91.000 TYR 257 0.840 -15.228 51.759 21.702 -99.200 -91.000 HIS 272 0.900 -0.391 42.428 28.862 -99.200 -91.000 TYR 275 0.840 11.907 37.854 27.968 -99.200 -91.000 TYR 282 0.840 19.847 40.710 33.231 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0cA1 MET 35 HA -0.03 -0.13 0.21 -0.75 4.52 3.82 1f0cA1 MET 35 HB2 0.06 0.08 0.07 -0.04 2.15 2.32 1f0cA1 MET 35 HB3 0.03 -0.18 -0.02 -0.04 2.03 1.81 1f0cA1 MET 35 HG2 -0.25 0.04 -0.03 -0.04 2.63 2.35 1f0cA1 MET 35 HG3 -0.14 -0.03 -0.01 -0.04 2.56 2.33 1f0cA1 MET 35 HE3 -0.63 0.02 -0.07 -0.04 2.10 1.38 1f0cA1 ASP 36 H 0.01 0.12 0.10 -0.55 8.40 8.07 1f0cA1 ASP 36 HA 0.01 0.15 0.38 -0.75 4.63 4.41 1f0cA1 ASP 36 HB2 0.01 0.03 0.17 -0.04 2.71 2.88 1f0cA1 ASP 36 HB3 0.10 -0.15 0.14 -0.04 2.70 2.75 1f0cA1 ILE 37 H 0.06 0.09 -0.07 -0.55 8.25 7.78 1f0cA1 ILE 37 HA -0.01 0.10 0.36 -0.75 4.18 3.88 1f0cA1 ILE 37 HB -0.02 -0.05 -0.04 -0.04 1.89 1.74 1f0cA1 ILE 37 HG12 -0.05 0.05 -0.06 -0.04 1.49 1.39 1f0cA1 ILE 37 HG13 0.10 -0.03 0.00 -0.04 1.21 1.25 1f0cA1 ILE 37 HG23 -0.11 0.00 -0.21 -0.04 0.93 0.57 1f0cA1 ILE 37 HD13 -0.12 0.01 -0.07 -0.04 0.88 0.66 1f0cA1 PHE 38 H 0.11 0.06 -0.38 -0.55 8.34 7.58 1f0cA1 PHE 38 HA -0.12 -0.02 0.30 -0.75 4.62 4.02 1f0cA1 PHE 38 HB2 -0.11 -0.10 -0.01 -0.04 3.15 2.90 1f0cA1 PHE 38 HB3 -0.08 0.25 0.04 -0.04 3.06 3.23 1f0cA1 PHE 38 HD2 -0.08 0.01 -0.12 -0.04 7.28 7.05 1f0cA1 PHE 38 HE2 -0.01 0.02 -0.14 -0.04 7.38 7.21 1f0cA1 PHE 38 HZ 0.01 0.04 -0.05 -0.04 7.32 7.28 1f0cA1 ARG 39 H 0.04 0.63 -0.18 -0.55 8.46 8.39 1f0cA1 ARG 39 HA -0.25 0.00 0.31 -0.75 4.34 3.65 1f0cA1 ARG 39 HB2 -0.02 0.14 0.15 -0.04 1.90 2.13 1f0cA1 ARG 39 HB3 -0.05 -0.05 -0.05 -0.04 1.80 1.60 1f0cA1 ARG 39 HG2 -0.03 -0.04 -0.04 -0.04 1.67 1.51 1f0cA1 ARG 39 HG3 0.03 -0.07 -0.00 -0.04 1.67 1.59 1f0cA1 ARG 39 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.13 1f0cA1 ARG 39 HD3 0.05 0.13 -0.07 -0.04 3.22 3.28 1f0cA1 GLU 40 H -0.07 0.40 -0.12 -0.55 8.60 8.27 1f0cA1 GLU 40 HA -0.07 0.02 0.31 -0.75 4.29 3.80 1f0cA1 GLU 40 HB2 -0.05 0.02 0.13 -0.04 2.09 2.14 1f0cA1 GLU 40 HB3 -0.05 -0.09 -0.07 -0.04 1.99 1.74 1f0cA1 GLU 40 HG2 -0.02 0.05 0.00 -0.04 2.34 2.34 1f0cA1 GLU 40 HG3 -0.01 0.11 -0.04 -0.04 2.34 2.35 1f0cA1 ILE 41 H -0.14 0.50 -0.10 -0.55 8.25 7.96 1f0cA1 ILE 41 HA -0.08 -0.05 0.28 -0.75 4.18 3.58 1f0cA1 ILE 41 HB -0.26 0.07 0.04 -0.04 1.89 1.70 1f0cA1 ILE 41 HG12 -0.10 -0.06 -0.03 -0.04 1.49 1.26 1f0cA1 ILE 41 HG13 -0.13 0.09 0.03 -0.04 1.21 1.16 1f0cA1 ILE 41 HG23 -0.19 -0.01 -0.19 -0.04 0.93 0.50 1f0cA1 ILE 41 HD13 -0.29 -0.04 -0.16 -0.04 0.88 0.35 1f0cA1 ALA 42 H -0.42 0.76 -0.21 -0.55 8.40 7.98 1f0cA1 ALA 42 HA -0.21 0.02 0.27 -0.75 4.34 3.67 1f0cA1 ALA 42 HB3 -0.57 -0.01 0.02 -0.04 1.41 0.80 1f0cA1 SER 43 H -0.16 0.82 0.01 -0.55 8.46 8.59 1f0cA1 SER 43 HA -0.06 -0.06 0.33 -0.75 4.49 3.94 1f0cA1 SER 43 HB2 -0.04 -0.10 0.08 -0.04 3.95 3.84 1f0cA1 SER 43 HB3 -0.07 0.06 0.09 -0.04 3.93 3.96 1f0cA1 SER 44 H -0.07 0.53 -0.37 -0.55 8.46 8.00 1f0cA1 SER 44 HA -0.02 0.10 0.75 -0.75 4.49 4.56 1f0cA1 SER 44 HB2 -0.02 -0.10 0.18 -0.04 3.95 3.98 1f0cA1 SER 44 HB3 -0.03 -0.06 0.03 -0.04 3.93 3.83 1f0cA1 MET 45 H -0.03 0.58 -0.41 -0.55 8.47 8.06 1f0cA1 MET 45 HA 0.01 0.10 0.82 -0.75 4.52 4.69 1f0cA1 MET 45 HB2 0.01 0.15 0.04 -0.04 2.15 2.31 1f0cA1 MET 45 HB3 0.04 -0.08 0.19 -0.04 2.03 2.14 1f0cA1 MET 45 HG2 0.04 -0.04 0.07 -0.04 2.63 2.65 1f0cA1 MET 45 HG3 0.03 0.03 -0.27 -0.04 2.56 2.31 1f0cA1 MET 45 HE3 0.14 -0.01 0.01 -0.04 2.10 2.21 1f0cA1 LYS 46 H -0.01 0.16 -0.07 -0.55 8.42 7.95 1f0cA1 LYS 46 HA -0.01 0.01 0.42 -0.75 4.32 3.99 1f0cA1 LYS 46 HB2 -0.00 -0.03 0.06 -0.04 1.87 1.86 1f0cA1 LYS 46 HB3 0.00 -0.04 0.07 -0.04 1.79 1.77 1f0cA1 LYS 46 HG2 -0.01 0.01 0.13 -0.04 1.46 1.55 1f0cA1 LYS 46 HG3 -0.01 0.10 0.14 -0.04 1.46 1.65 1f0cA1 LYS 46 HD2 -0.00 -0.04 0.04 -0.04 1.69 1.64 1f0cA1 LYS 46 HD3 -0.00 -0.06 0.05 -0.04 1.68 1.62 1f0cA1 LYS 46 HE2 -0.01 -0.01 0.08 -0.04 2.99 3.01 1f0cA1 LYS 46 HE3 -0.01 0.10 0.10 -0.04 2.99 3.13 1f0cA1 GLY 47 H 0.01 0.10 0.17 -0.55 8.43 8.16 1f0cA1 GLY 47 HA2 0.03 -0.02 0.39 -0.51 4.01 3.90 1f0cA1 GLY 47 HA3 0.02 0.08 0.58 -0.51 4.01 4.18 1f0cA1 GLU 48 H 0.02 0.56 -0.28 -0.55 8.60 8.36 1f0cA1 GLU 48 HA 0.02 0.07 0.82 -0.75 4.29 4.45 1f0cA1 GLU 48 HB2 0.04 0.23 0.14 -0.04 2.09 2.45 1f0cA1 GLU 48 HB3 0.05 0.02 0.04 -0.04 1.99 2.05 1f0cA1 GLU 48 HG2 0.01 -0.08 0.00 -0.04 2.34 2.24 1f0cA1 GLU 48 HG3 0.02 0.05 -0.15 -0.04 2.34 2.21 1f0cA1 ASN 49 H 0.02 0.07 0.18 -0.55 8.53 8.26 1f0cA1 ASN 49 HA 0.04 0.04 0.45 -0.75 4.76 4.54 1f0cA1 ASN 49 HB2 0.03 -0.03 0.10 -0.04 2.88 2.94 1f0cA1 ASN 49 HB3 0.03 -0.00 -0.04 -0.04 2.79 2.74 1f0cA1 ASN 49 HD21 -0.09 0.01 0.05 -0.04 7.03 6.96 1f0cA1 ASN 49 HD22 -0.03 -0.01 0.07 -0.04 7.74 7.72 1f0cA1 VAL 50 H 0.17 0.23 0.15 -0.55 8.24 8.24 1f0cA1 VAL 50 HA 0.34 0.15 0.69 -0.75 4.13 4.56 1f0cA1 VAL 50 HB 0.19 -0.03 -0.02 -0.04 2.12 2.22 1f0cA1 VAL 50 HG13 -0.03 -0.03 -0.24 -0.04 0.97 0.63 1f0cA1 VAL 50 HG23 0.06 0.09 -0.33 -0.04 0.95 0.73 1f0cA1 PHE 51 H 0.46 0.23 -0.06 -0.55 8.34 8.42 1f0cA1 PHE 51 HA 0.13 0.12 0.60 -0.75 4.62 4.72 1f0cA1 PHE 51 HB2 0.14 0.08 -0.30 -0.04 3.15 3.03 1f0cA1 PHE 51 HB3 0.18 -0.05 -0.16 -0.04 3.06 2.99 1f0cA1 PHE 51 HD2 0.09 -0.02 -0.15 -0.04 7.28 7.15 1f0cA1 PHE 51 HE2 0.04 0.06 -0.09 -0.04 7.38 7.35 1f0cA1 PHE 51 HZ -0.01 -0.02 -0.10 -0.04 7.32 7.15 1f0cA1 ILE 52 H -0.31 0.28 0.07 -0.55 8.25 7.74 1f0cA1 ILE 52 HA 0.01 0.22 0.78 -0.75 4.18 4.44 1f0cA1 ILE 52 HB -0.11 -0.07 -0.12 -0.04 1.89 1.55 1f0cA1 ILE 52 HG12 0.05 0.03 -0.13 -0.04 1.49 1.41 1f0cA1 ILE 52 HG13 -0.13 0.02 -0.43 -0.04 1.21 0.63 1f0cA1 ILE 52 HG23 -0.31 0.01 -0.35 -0.04 0.93 0.24 1f0cA1 ILE 52 HD13 -0.03 -0.01 -0.25 -0.04 0.88 0.54 1f0cA1 SER 53 H 0.58 0.17 -0.05 -0.55 8.46 8.62 1f0cA1 SER 53 HA -0.13 0.29 0.82 -0.75 4.49 4.71 1f0cA1 SER 53 HB2 -0.00 0.13 -0.13 -0.04 3.95 3.91 1f0cA1 SER 53 HB3 0.21 -0.04 0.07 -0.04 3.93 4.13 1f0cA1 PRO 54 HA -0.08 -0.01 0.34 -0.51 4.44 4.18 1f0cA1 PRO 54 HB2 -0.07 0.10 0.02 -0.04 2.28 2.28 1f0cA1 PRO 54 HB3 -0.05 -0.01 0.03 -0.04 2.02 1.94 1f0cA1 PRO 54 HG2 -0.14 0.11 0.00 -0.04 2.03 1.96 1f0cA1 PRO 54 HG3 -0.10 -0.04 -0.08 -0.04 2.03 1.78 1f0cA1 PRO 54 HD2 -0.14 0.17 0.13 -0.04 3.68 3.79 1f0cA1 PRO 54 HD3 -0.17 0.35 -0.19 -0.04 3.65 3.60 1f0cA1 PRO 55 HA 0.03 0.07 0.46 -0.51 4.44 4.49 1f0cA1 PRO 55 HB2 0.16 0.07 -0.09 -0.04 2.28 2.39 1f0cA1 PRO 55 HB3 0.04 0.04 0.03 -0.04 2.02 2.09 1f0cA1 PRO 55 HG2 0.12 0.03 -0.05 -0.04 2.03 2.10 1f0cA1 PRO 55 HG3 -0.11 0.12 -0.02 -0.04 2.03 1.98 1f0cA1 PRO 55 HD2 -0.05 0.08 -0.07 -0.04 3.68 3.59 1f0cA1 PRO 55 HD3 -0.07 0.15 0.01 -0.04 3.65 3.70 1f0cA1 SER 56 H 0.13 0.20 -0.29 -0.55 8.46 7.95 1f0cA1 SER 56 HA 0.11 0.06 0.31 -0.75 4.49 4.21 1f0cA1 SER 56 HB2 0.20 0.02 -0.05 -0.04 3.95 4.07 1f0cA1 SER 56 HB3 0.31 0.11 -0.00 -0.04 3.93 4.31 1f0cA1 ILE 57 H -0.02 0.39 -0.23 -0.55 8.25 7.84 1f0cA1 ILE 57 HA -0.04 0.03 0.39 -0.75 4.18 3.80 1f0cA1 ILE 57 HB -0.14 0.09 0.08 -0.04 1.89 1.88 1f0cA1 ILE 57 HG12 -0.39 -0.00 -0.07 -0.04 1.49 0.98 1f0cA1 ILE 57 HG13 -0.60 0.00 -0.07 -0.04 1.21 0.49 1f0cA1 ILE 57 HG23 -0.14 -0.00 -0.20 -0.04 0.93 0.54 1f0cA1 ILE 57 HD13 -0.51 -0.01 -0.19 -0.04 0.88 0.12 1f0cA1 SER 58 H -0.01 0.64 -0.07 -0.55 8.46 8.47 1f0cA1 SER 58 HA -0.00 0.03 0.37 -0.75 4.49 4.12 1f0cA1 SER 58 HB2 0.06 -0.02 0.10 -0.04 3.95 4.05 1f0cA1 SER 58 HB3 0.02 0.08 0.19 -0.04 3.93 4.18 1f0cA1 SER 59 H 0.03 0.53 -0.33 -0.55 8.46 8.14 1f0cA1 SER 59 HA -0.00 0.00 0.48 -0.75 4.49 4.22 1f0cA1 SER 59 HB2 0.04 -0.04 0.05 -0.04 3.95 3.96 1f0cA1 SER 59 HB3 0.05 0.15 0.07 -0.04 3.93 4.16 1f0cA1 VAL 60 H 0.02 0.44 -0.19 -0.55 8.24 7.96 1f0cA1 VAL 60 HA 0.03 0.09 0.46 -0.75 4.13 3.96 1f0cA1 VAL 60 HB 0.03 0.08 0.09 -0.04 2.12 2.28 1f0cA1 VAL 60 HG13 0.05 -0.04 -0.15 -0.04 0.97 0.80 1f0cA1 VAL 60 HG23 0.06 0.01 -0.19 -0.04 0.95 0.78 1f0cA1 LEU 61 H -0.01 0.56 -0.14 -0.55 8.37 8.24 1f0cA1 LEU 61 HA 0.00 -0.03 0.27 -0.75 4.35 3.84 1f0cA1 LEU 61 HB2 -0.04 0.15 0.04 -0.04 1.64 1.75 1f0cA1 LEU 61 HB3 -0.05 -0.00 -0.06 -0.04 1.64 1.49 1f0cA1 LEU 61 HG -0.08 0.16 -0.02 -0.04 1.64 1.67 1f0cA1 LEU 61 HD13 -0.41 -0.01 -0.11 -0.04 0.93 0.36 1f0cA1 LEU 61 HD23 -0.02 -0.03 -0.09 -0.04 0.89 0.70 1f0cA1 THR 62 H -0.05 0.38 -0.49 -0.55 8.28 7.57 1f0cA1 THR 62 HA -0.11 0.02 0.40 -0.75 4.39 3.95 1f0cA1 THR 62 HB -0.13 0.15 0.12 -0.04 4.32 4.42 1f0cA1 THR 62 HG23 -0.42 -0.02 -0.05 -0.04 1.22 0.69 1f0cA1 ILE 63 H -0.06 0.38 -0.28 -0.55 8.25 7.74 1f0cA1 ILE 63 HA -0.02 0.07 0.28 -0.75 4.18 3.76 1f0cA1 ILE 63 HB 0.09 0.03 0.14 -0.04 1.89 2.11 1f0cA1 ILE 63 HG12 0.01 0.30 0.21 -0.04 1.49 1.97 1f0cA1 ILE 63 HG13 0.06 -0.09 0.03 -0.04 1.21 1.17 1f0cA1 ILE 63 HG23 0.24 -0.02 -0.13 -0.04 0.93 0.97 1f0cA1 ILE 63 HD13 0.07 -0.01 -0.04 -0.04 0.88 0.86 1f0cA1 LEU 64 H 0.06 0.49 -0.13 -0.55 8.37 8.24 1f0cA1 LEU 64 HA 0.13 -0.04 0.25 -0.75 4.35 3.94 1f0cA1 LEU 64 HB2 0.08 0.21 0.03 -0.04 1.64 1.92 1f0cA1 LEU 64 HB3 0.17 -0.05 -0.07 -0.04 1.64 1.64 1f0cA1 LEU 64 HG 0.03 0.20 -0.02 -0.04 1.64 1.81 1f0cA1 LEU 64 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.76 1f0cA1 LEU 64 HD23 -0.11 -0.03 -0.08 -0.04 0.89 0.63 1f0cA1 TYR 65 H 0.14 0.38 -0.55 -0.55 8.29 7.71 1f0cA1 TYR 65 HA 0.06 -0.04 0.35 -0.75 4.56 4.17 1f0cA1 TYR 65 HB2 -0.02 0.03 -0.00 -0.04 3.06 3.02 1f0cA1 TYR 65 HB3 -0.17 0.23 0.14 -0.04 2.98 3.13 1f0cA1 TYR 65 HD2 0.03 0.01 -0.05 -0.04 7.15 7.10 1f0cA1 TYR 65 HE2 0.07 0.03 -0.04 -0.04 6.85 6.88 1f0cA1 TYR 66 H 0.10 0.59 -0.13 -0.55 8.29 8.31 1f0cA1 TYR 66 HA -0.04 -0.03 0.37 -0.75 4.56 4.10 1f0cA1 TYR 66 HB2 0.24 0.29 0.15 -0.04 3.06 3.69 1f0cA1 TYR 66 HB3 0.13 -0.07 0.03 -0.04 2.98 3.03 1f0cA1 TYR 66 HD2 0.04 -0.05 -0.06 -0.04 7.15 7.04 1f0cA1 TYR 66 HE2 0.07 -0.05 -0.04 -0.04 6.85 6.79 1f0cA1 GLY 67 H 0.31 0.28 -0.59 -0.55 8.43 7.88 1f0cA1 GLY 67 HA2 0.13 0.26 0.50 -0.51 4.01 4.40 1f0cA1 GLY 67 HA3 -0.04 -0.10 0.12 -0.51 4.01 3.49 1f0cA1 ALA 68 H 0.05 0.44 -0.19 -0.55 8.40 8.15 1f0cA1 ALA 68 HA -0.20 0.16 0.99 -0.75 4.34 4.53 1f0cA1 ALA 68 HB3 -0.14 -0.02 0.00 -0.04 1.41 1.22 1f0cA1 ASN 69 H -0.22 0.47 0.32 -0.55 8.53 8.56 1f0cA1 ASN 69 HA -0.09 0.28 0.96 -0.75 4.76 5.16 1f0cA1 ASN 69 HB2 -0.07 -0.02 -0.15 -0.04 2.88 2.60 1f0cA1 ASN 69 HB3 -0.08 -0.04 0.00 -0.04 2.79 2.64 1f0cA1 ASN 69 HD21 -0.03 0.05 0.05 -0.04 7.03 7.06 1f0cA1 ASN 69 HD22 -0.04 0.00 -0.03 -0.04 7.74 7.63 1f0cA1 GLY 70 H -0.05 0.23 0.15 -0.55 8.43 8.21 1f0cA1 GLY 70 HA2 -0.03 0.11 0.36 -0.51 4.01 3.95 1f0cA1 GLY 70 HA3 -0.05 0.04 0.49 -0.51 4.01 3.98 1f0cA1 SER 71 H -0.05 0.20 0.30 -0.55 8.46 8.37 1f0cA1 SER 71 HA -0.01 0.09 0.51 -0.75 4.49 4.33 1f0cA1 SER 71 HB2 -0.03 0.02 0.20 -0.04 3.95 4.11 1f0cA1 SER 71 HB3 -0.05 0.04 0.24 -0.04 3.93 4.12 1f0cA1 THR 72 H -0.10 0.22 0.15 -0.55 8.28 8.00 1f0cA1 THR 72 HA -0.09 0.05 0.33 -0.75 4.39 3.93 1f0cA1 THR 72 HB -0.30 0.00 0.20 -0.04 4.32 4.18 1f0cA1 THR 72 HG23 -0.45 0.00 0.03 -0.04 1.22 0.76 1f0cA1 ALA 73 H -0.08 0.11 -0.74 -0.55 8.40 7.14 1f0cA1 ALA 73 HA 0.11 0.07 0.23 -0.75 4.34 4.00 1f0cA1 ALA 73 HB3 -0.04 0.06 -0.26 -0.04 1.41 1.13 1f0cA1 GLU 74 H 0.03 0.38 -0.23 -0.55 8.60 8.23 1f0cA1 GLU 74 HA 0.08 0.01 0.40 -0.75 4.29 4.03 1f0cA1 GLU 74 HB2 0.02 0.04 0.22 -0.04 2.09 2.32 1f0cA1 GLU 74 HB3 0.02 -0.03 0.03 -0.04 1.99 1.98 1f0cA1 GLU 74 HG2 0.04 -0.05 0.03 -0.04 2.34 2.32 1f0cA1 GLU 74 HG3 0.01 0.34 0.07 -0.04 2.34 2.72 1f0cA1 GLN 75 H 0.02 0.69 -0.02 -0.55 8.47 8.61 1f0cA1 GLN 75 HA 0.04 0.04 0.38 -0.75 4.36 4.06 1f0cA1 GLN 75 HB2 0.01 0.06 0.08 -0.04 2.15 2.26 1f0cA1 GLN 75 HB3 0.04 -0.00 0.03 -0.04 2.02 2.04 1f0cA1 GLN 75 HG2 0.02 0.03 0.08 -0.04 2.40 2.48 1f0cA1 GLN 75 HG3 0.00 0.22 0.03 -0.04 2.39 2.61 1f0cA1 GLN 75 HE21 0.01 -0.14 0.03 -0.04 6.97 6.83 1f0cA1 GLN 75 HE22 0.01 0.08 0.04 -0.04 7.69 7.78 1f0cA1 LEU 76 H 0.09 0.49 -0.27 -0.55 8.37 8.13 1f0cA1 LEU 76 HA 0.15 0.03 0.41 -0.75 4.35 4.19 1f0cA1 LEU 76 HB2 0.24 0.12 0.04 -0.04 1.64 1.99 1f0cA1 LEU 76 HB3 0.13 -0.03 -0.10 -0.04 1.64 1.60 1f0cA1 LEU 76 HG 0.02 -0.03 -0.08 -0.04 1.64 1.51 1f0cA1 LEU 76 HD13 0.12 -0.01 -0.28 -0.04 0.93 0.71 1f0cA1 LEU 76 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 1f0cA1 SER 77 H 0.06 0.59 -0.11 -0.55 8.46 8.45 1f0cA1 SER 77 HA -0.66 -0.04 0.37 -0.75 4.49 3.41 1f0cA1 SER 77 HB2 -0.12 -0.08 0.04 -0.04 3.95 3.75 1f0cA1 SER 77 HB3 0.04 0.05 0.12 -0.04 3.93 4.09 1f0cA1 LYS 78 H -0.05 0.34 -0.50 -0.55 8.42 7.66 1f0cA1 LYS 78 HA -0.18 0.01 0.34 -0.75 4.32 3.73 1f0cA1 LYS 78 HB2 -0.12 0.03 0.08 -0.04 1.87 1.82 1f0cA1 LYS 78 HB3 -0.27 0.12 -0.01 -0.04 1.79 1.58 1f0cA1 LYS 78 HG2 -0.55 -0.05 0.12 -0.04 1.46 0.93 1f0cA1 LYS 78 HG3 -0.22 -0.04 0.10 -0.04 1.46 1.26 1f0cA1 LYS 78 HD2 -0.11 0.01 0.04 -0.04 1.69 1.58 1f0cA1 LYS 78 HD3 -0.20 0.06 0.02 -0.04 1.68 1.51 1f0cA1 LYS 78 HE2 -0.21 -0.06 0.04 -0.04 2.99 2.72 1f0cA1 LYS 78 HE3 -0.13 -0.03 0.03 -0.04 2.99 2.82 1f0cA1 TYR 79 H -0.02 0.46 -0.78 -0.55 8.29 7.40 1f0cA1 TYR 79 HA -0.07 0.15 0.86 -0.75 4.56 4.74 1f0cA1 TYR 79 HB2 -0.07 0.14 -0.03 -0.04 3.06 3.06 1f0cA1 TYR 79 HB3 -0.05 -0.14 0.11 -0.04 2.98 2.86 1f0cA1 TYR 79 HD2 -0.04 0.03 -0.07 -0.04 7.15 7.02 1f0cA1 TYR 79 HE2 -0.02 -0.03 -0.08 -0.04 6.85 6.69 1f0cA1 VAL 80 H -0.15 0.59 0.03 -0.55 8.24 8.16 1f0cA1 VAL 80 HA -0.09 0.07 0.62 -0.75 4.13 3.97 1f0cA1 VAL 80 HB -0.24 0.10 0.20 -0.04 2.12 2.14 1f0cA1 VAL 80 HG13 -0.06 -0.04 -0.10 -0.04 0.97 0.72 1f0cA1 VAL 80 HG23 -0.71 0.02 -0.03 -0.04 0.95 0.20 1f0cA1 GLU 81 H -0.02 0.27 0.05 -0.55 8.60 8.36 1f0cA1 GLU 81 HA -0.02 0.23 0.58 -0.75 4.29 4.32 1f0cA1 GLU 81 HB2 -0.00 0.03 -0.08 -0.04 2.09 1.99 1f0cA1 GLU 81 HB3 0.01 0.00 0.04 -0.04 1.99 2.00 1f0cA1 GLU 81 HG2 0.01 0.00 0.01 -0.04 2.34 2.32 1f0cA1 GLU 81 HG3 -0.00 0.02 0.00 -0.04 2.34 2.32 1f0cA1 ASP 103 HA 0.06 -0.04 0.23 -0.75 4.63 4.12 1f0cA1 ASP 103 HB2 0.09 0.06 0.10 -0.04 2.71 2.92 1f0cA1 ASP 103 HB3 0.15 -0.02 0.07 -0.04 2.70 2.86 1f0cA1 ILE 110 H 0.03 0.07 0.14 -0.55 8.25 7.94 1f0cA1 ILE 110 HA 0.00 0.22 0.62 -0.75 4.18 4.27 1f0cA1 ILE 110 HB -0.01 -0.02 0.05 -0.04 1.89 1.86 1f0cA1 ILE 110 HG12 0.01 0.06 -0.02 -0.04 1.49 1.50 1f0cA1 ILE 110 HG13 0.01 -0.07 0.07 -0.04 1.21 1.18 1f0cA1 ILE 110 HG23 -0.03 0.01 0.10 -0.04 0.93 0.97 1f0cA1 ILE 110 HD13 0.00 0.00 0.02 -0.04 0.88 0.86 1f0cA1 SER 111 H 0.04 -0.07 -0.12 -0.55 8.46 7.76 1f0cA1 SER 111 HA -0.19 0.34 1.02 -0.75 4.49 4.89 1f0cA1 SER 111 HB2 0.03 -0.09 0.07 -0.04 3.95 3.92 1f0cA1 SER 111 HB3 -0.54 -0.02 0.00 -0.04 3.93 3.33 1f0cA1 PHE 112 H 0.21 0.05 -0.09 -0.55 8.34 7.96 1f0cA1 PHE 112 HA 0.10 0.39 1.23 -0.75 4.62 5.59 1f0cA1 PHE 112 HB2 0.22 -0.08 -0.04 -0.04 3.15 3.21 1f0cA1 PHE 112 HB3 0.10 -0.00 0.12 -0.04 3.06 3.24 1f0cA1 PHE 112 HD2 0.13 0.02 -0.11 -0.04 7.28 7.28 1f0cA1 PHE 112 HE2 0.06 -0.05 -0.14 -0.04 7.38 7.20 1f0cA1 PHE 112 HZ 0.06 -0.13 -0.11 -0.04 7.32 7.10 1f0cA1 LYS 113 H -0.33 0.67 0.38 -0.55 8.42 8.58 1f0cA1 LYS 113 HA -0.10 0.21 1.10 -0.75 4.32 4.78 1f0cA1 LYS 113 HB2 0.02 0.01 0.07 -0.04 1.87 1.93 1f0cA1 LYS 113 HB3 -0.06 0.06 -0.09 -0.04 1.79 1.67 1f0cA1 LYS 113 HG2 -0.09 0.05 -0.00 -0.04 1.46 1.37 1f0cA1 LYS 113 HG3 -0.36 -0.09 0.06 -0.04 1.46 1.03 1f0cA1 LYS 113 HD2 -0.40 -0.03 -0.04 -0.04 1.69 1.18 1f0cA1 LYS 113 HD3 -0.23 -0.01 -0.04 -0.04 1.68 1.37 1f0cA1 LYS 113 HE2 -0.60 -0.04 0.01 -0.04 2.99 2.32 1f0cA1 LYS 113 HE3 -1.68 0.10 0.05 -0.04 2.99 1.42 1f0cA1 SER 114 H 0.03 0.27 0.26 -0.55 8.46 8.48 1f0cA1 SER 114 HA 0.13 0.31 1.08 -0.75 4.49 5.25 1f0cA1 SER 114 HB2 0.05 -0.02 0.09 -0.04 3.95 4.03 1f0cA1 SER 114 HB3 -0.08 -0.04 -0.05 -0.04 3.93 3.71 1f0cA1 MET 115 H -0.13 0.55 0.40 -0.55 8.47 8.74 1f0cA1 MET 115 HA -0.12 0.10 0.72 -0.75 4.52 4.46 1f0cA1 MET 115 HB2 -0.33 0.04 0.04 -0.04 2.15 1.86 1f0cA1 MET 115 HB3 -0.51 0.08 -0.16 -0.04 2.03 1.41 1f0cA1 MET 115 HG2 -2.79 0.03 -0.12 -0.04 2.63 -0.29 1f0cA1 MET 115 HG3 -0.77 -0.10 0.07 -0.04 2.56 1.72 1f0cA1 MET 115 HE3 -0.27 -0.02 -0.19 -0.04 2.10 1.58 1f0cA1 ASN 116 H -0.09 0.23 0.22 -0.55 8.53 8.34 1f0cA1 ASN 116 HA -0.06 0.30 1.22 -0.75 4.76 5.47 1f0cA1 ASN 116 HB2 -0.02 0.01 0.10 -0.04 2.88 2.93 1f0cA1 ASN 116 HB3 -0.01 0.06 0.07 -0.04 2.79 2.87 1f0cA1 ASN 116 HD21 0.03 -0.05 -0.06 -0.04 7.03 6.92 1f0cA1 ASN 116 HD22 0.02 0.06 0.01 -0.04 7.74 7.78 1f0cA1 LYS 117 H -0.06 0.61 0.39 -0.55 8.42 8.81 1f0cA1 LYS 117 HA -0.20 0.31 1.02 -0.75 4.32 4.69 1f0cA1 LYS 117 HB2 -0.06 -0.09 0.03 -0.04 1.87 1.71 1f0cA1 LYS 117 HB3 -0.65 -0.01 -0.08 -0.04 1.79 1.00 1f0cA1 LYS 117 HG2 -0.16 0.01 -0.32 -0.04 1.46 0.95 1f0cA1 LYS 117 HG3 -0.08 -0.06 -0.12 -0.04 1.46 1.16 1f0cA1 LYS 117 HD2 -0.41 -0.04 -0.07 -0.04 1.69 1.12 1f0cA1 LYS 117 HD3 -0.23 0.15 0.09 -0.04 1.68 1.64 1f0cA1 LYS 117 HE2 -0.11 0.02 -0.04 -0.04 2.99 2.81 1f0cA1 LYS 117 HE3 -0.11 0.01 -0.04 -0.04 2.99 2.82 1f0cA1 VAL 118 H -0.32 0.85 0.38 -0.55 8.24 8.61 1f0cA1 VAL 118 HA -0.02 0.25 1.17 -0.75 4.13 4.77 1f0cA1 VAL 118 HB 0.06 -0.02 0.09 -0.04 2.12 2.21 1f0cA1 VAL 118 HG13 0.21 -0.02 -0.13 -0.04 0.97 0.99 1f0cA1 VAL 118 HG23 0.01 0.01 -0.20 -0.04 0.95 0.72 1f0cA1 TYR 119 H 0.17 0.64 0.34 -0.55 8.29 8.89 1f0cA1 TYR 119 HA -0.32 0.38 1.04 -0.75 4.56 4.92 1f0cA1 TYR 119 HB2 0.18 -0.11 0.12 -0.04 3.06 3.20 1f0cA1 TYR 119 HB3 -0.06 -0.02 -0.10 -0.04 2.98 2.75 1f0cA1 TYR 119 HD2 -0.04 0.04 -0.14 -0.04 7.15 6.96 1f0cA1 TYR 119 HE2 -0.04 0.01 -0.14 -0.04 6.85 6.64 1f0cA1 GLY 120 H -0.43 0.81 0.44 -0.55 8.43 8.70 1f0cA1 GLY 120 HA2 0.37 0.20 1.05 -0.51 4.01 5.12 1f0cA1 GLY 120 HA3 0.20 0.03 0.28 -0.51 4.01 4.01 1f0cA1 ARG 121 H 0.51 0.62 0.31 -0.55 8.46 9.34 1f0cA1 ARG 121 HA -0.21 0.10 0.64 -0.75 4.34 4.12 1f0cA1 ARG 121 HB2 0.38 0.17 0.27 -0.04 1.90 2.68 1f0cA1 ARG 121 HB3 0.12 -0.07 0.22 -0.04 1.80 2.02 1f0cA1 ARG 121 HG2 -0.26 -0.26 -0.02 -0.04 1.67 1.09 1f0cA1 ARG 121 HG3 -0.03 -0.08 0.15 -0.04 1.67 1.68 1f0cA1 ARG 121 HD2 -0.08 -0.07 -0.03 -0.04 3.22 3.00 1f0cA1 ARG 121 HD3 0.08 0.31 0.05 -0.04 3.22 3.62 1f0cA1 TYR 122 H -0.09 0.40 0.34 -0.55 8.29 8.38 1f0cA1 TYR 122 HA 0.12 0.11 0.36 -0.75 4.56 4.39 1f0cA1 TYR 122 HB2 0.02 0.05 0.04 -0.04 3.06 3.13 1f0cA1 TYR 122 HB3 -0.02 -0.01 -0.00 -0.04 2.98 2.90 1f0cA1 TYR 122 HD2 -0.02 0.04 -0.46 -0.04 7.15 6.66 1f0cA1 TYR 122 HE2 -0.00 -0.02 -0.00 -0.04 6.85 6.78 1f0cA1 SER 123 H -0.47 -0.01 -0.20 -0.55 8.46 7.23 1f0cA1 SER 123 HA 0.20 0.16 0.49 -0.75 4.49 4.59 1f0cA1 SER 123 HB2 0.02 0.02 0.12 -0.04 3.95 4.07 1f0cA1 SER 123 HB3 -0.10 -0.05 0.06 -0.04 3.93 3.80 1f0cA1 ALA 124 H -0.02 0.42 -0.46 -0.55 8.40 7.80 1f0cA1 ALA 124 HA -0.16 0.06 0.74 -0.75 4.34 4.23 1f0cA1 ALA 124 HB3 -0.35 0.01 0.04 -0.04 1.41 1.06 1f0cA1 VAL 125 H -0.30 0.10 0.18 -0.55 8.24 7.67 1f0cA1 VAL 125 HA -0.11 0.22 0.88 -0.75 4.13 4.37 1f0cA1 VAL 125 HB -0.10 -0.11 0.16 -0.04 2.12 2.03 1f0cA1 VAL 125 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.83 1f0cA1 VAL 125 HG23 -0.04 0.02 -0.09 -0.04 0.95 0.81 1f0cA1 PHE 126 H 0.09 0.17 0.07 -0.55 8.34 8.11 1f0cA1 PHE 126 HA 0.01 0.21 0.91 -0.75 4.62 5.00 1f0cA1 PHE 126 HB2 -0.05 -0.03 -0.05 -0.04 3.15 2.98 1f0cA1 PHE 126 HB3 0.05 0.10 0.02 -0.04 3.06 3.18 1f0cA1 PHE 126 HD2 0.07 0.10 -0.10 -0.04 7.28 7.30 1f0cA1 PHE 126 HE2 0.24 0.04 -0.16 -0.04 7.38 7.45 1f0cA1 PHE 126 HZ 0.27 -0.11 0.03 -0.04 7.32 7.47 1f0cA1 LYS 127 H 0.20 0.63 0.16 -0.55 8.42 8.86 1f0cA1 LYS 127 HA 0.06 0.08 0.56 -0.75 4.32 4.27 1f0cA1 LYS 127 HB2 0.12 0.11 -0.04 -0.04 1.87 2.02 1f0cA1 LYS 127 HB3 0.06 -0.13 -0.02 -0.04 1.79 1.66 1f0cA1 LYS 127 HG2 0.03 0.02 -0.57 -0.04 1.46 0.89 1f0cA1 LYS 127 HG3 0.02 0.09 -0.28 -0.04 1.46 1.26 1f0cA1 LYS 127 HD2 0.02 -0.08 -0.03 -0.04 1.69 1.56 1f0cA1 LYS 127 HD3 0.02 -0.03 -0.23 -0.04 1.68 1.40 1f0cA1 LYS 127 HE2 -0.01 0.12 -0.21 -0.04 2.99 2.86 1f0cA1 LYS 127 HE3 0.00 0.08 0.00 -0.04 2.99 3.03 1f0cA1 ASP 128 H 0.03 0.21 0.16 -0.55 8.40 8.25 1f0cA1 ASP 128 HA -0.01 0.09 0.32 -0.75 4.63 4.28 1f0cA1 ASP 128 HB2 0.00 0.06 0.11 -0.04 2.71 2.84 1f0cA1 ASP 128 HB3 0.00 -0.02 0.07 -0.04 2.70 2.71 1f0cA1 SER 129 H 0.03 0.09 -0.20 -0.55 8.46 7.82 1f0cA1 SER 129 HA -0.03 0.07 0.45 -0.75 4.49 4.22 1f0cA1 SER 129 HB2 -0.00 0.07 0.05 -0.04 3.95 4.02 1f0cA1 SER 129 HB3 0.00 -0.02 0.10 -0.04 3.93 3.98 1f0cA1 PHE 130 H 0.17 0.13 -0.10 -0.55 8.34 7.99 1f0cA1 PHE 130 HA -0.04 0.14 0.34 -0.75 4.62 4.31 1f0cA1 PHE 130 HB2 0.03 0.45 0.38 -0.04 3.15 3.97 1f0cA1 PHE 130 HB3 -0.01 0.09 0.22 -0.04 3.06 3.32 1f0cA1 PHE 130 HD2 -0.01 0.05 -0.26 -0.04 7.28 7.01 1f0cA1 PHE 130 HE2 0.02 0.04 -0.15 -0.04 7.38 7.24 1f0cA1 PHE 130 HZ 0.09 -0.06 -0.16 -0.04 7.32 7.15 1f0cA1 LEU 131 H -0.02 0.38 -0.32 -0.55 8.37 7.87 1f0cA1 LEU 131 HA -0.52 0.03 0.35 -0.75 4.35 3.45 1f0cA1 LEU 131 HB2 -0.15 0.05 0.02 -0.04 1.64 1.51 1f0cA1 LEU 131 HB3 -0.30 -0.02 -0.02 -0.04 1.64 1.26 1f0cA1 LEU 131 HG -0.12 0.11 -0.12 -0.04 1.64 1.46 1f0cA1 LEU 131 HD13 -0.26 -0.02 -0.13 -0.04 0.93 0.48 1f0cA1 LEU 131 HD23 -1.29 -0.01 -0.11 -0.04 0.89 -0.56 1f0cA1 ARG 132 H -0.14 0.45 -0.25 -0.55 8.46 7.98 1f0cA1 ARG 132 HA -0.12 -0.01 0.53 -0.75 4.34 3.99 1f0cA1 ARG 132 HB2 -0.09 0.13 0.32 -0.04 1.90 2.22 1f0cA1 ARG 132 HB3 -0.11 -0.01 0.05 -0.04 1.80 1.68 1f0cA1 ARG 132 HG2 -0.06 -0.02 0.04 -0.04 1.67 1.58 1f0cA1 ARG 132 HG3 -0.06 -0.06 0.01 -0.04 1.67 1.53 1f0cA1 ARG 132 HD2 -0.07 0.00 -0.01 -0.04 3.22 3.10 1f0cA1 ARG 132 HD3 -0.08 -0.00 0.11 -0.04 3.22 3.21 1f0cA1 LYS 133 H -0.26 0.63 0.00 -0.55 8.42 8.24 1f0cA1 LYS 133 HA -0.36 -0.01 0.37 -0.75 4.32 3.57 1f0cA1 LYS 133 HB2 -0.63 0.17 0.10 -0.04 1.87 1.46 1f0cA1 LYS 133 HB3 -1.50 -0.08 0.08 -0.04 1.79 0.26 1f0cA1 LYS 133 HG2 -0.28 -0.08 0.03 -0.04 1.46 1.09 1f0cA1 LYS 133 HG3 -0.21 0.12 0.08 -0.04 1.46 1.41 1f0cA1 LYS 133 HD2 -0.08 0.10 0.00 -0.04 1.69 1.68 1f0cA1 LYS 133 HD3 -0.15 -0.07 0.04 -0.04 1.68 1.46 1f0cA1 LYS 133 HE2 -0.04 -0.07 -0.00 -0.04 2.99 2.83 1f0cA1 LYS 133 HE3 -0.05 -0.10 -0.08 -0.04 2.99 2.72 1f0cA1 ILE 134 H -0.36 0.19 -0.50 -0.55 8.25 7.03 1f0cA1 ILE 134 HA -0.09 0.10 0.72 -0.75 4.18 4.16 1f0cA1 ILE 134 HB -0.52 0.11 0.06 -0.04 1.89 1.50 1f0cA1 ILE 134 HG12 -0.11 -0.07 -0.06 -0.04 1.49 1.20 1f0cA1 ILE 134 HG13 0.03 0.02 -0.07 -0.04 1.21 1.15 1f0cA1 ILE 134 HG23 -0.11 0.01 -0.24 -0.04 0.93 0.55 1f0cA1 ILE 134 HD13 -1.00 0.03 -0.10 -0.04 0.88 -0.23 1f0cA1 GLY 135 H -0.17 0.34 -0.13 -0.55 8.43 7.92 1f0cA1 GLY 135 HA2 -0.08 0.09 0.37 -0.51 4.01 3.87 1f0cA1 GLY 135 HA3 -0.06 0.03 0.40 -0.51 4.01 3.87 1f0cA1 ASP 136 H -0.04 0.15 0.18 -0.55 8.40 8.14 1f0cA1 ASP 136 HA -0.01 0.08 0.47 -0.75 4.63 4.41 1f0cA1 ASP 136 HB2 -0.03 0.04 0.16 -0.04 2.71 2.84 1f0cA1 ASP 136 HB3 -0.02 0.01 0.21 -0.04 2.70 2.86 1f0cA1 ASN 141 H -0.03 0.32 -0.98 -0.55 8.53 7.29 1f0cA1 ASN 141 HA -0.08 0.15 0.82 -0.75 4.76 4.89 1f0cA1 ASN 141 HB2 -0.04 0.10 -0.01 -0.04 2.88 2.88 1f0cA1 ASN 141 HB3 -0.08 0.06 0.16 -0.04 2.79 2.88 1f0cA1 ASN 141 HD21 -0.03 -0.12 0.10 -0.04 7.03 6.93 1f0cA1 ASN 141 HD22 -0.05 0.27 0.23 -0.04 7.74 8.14 1f0cA1 PHE 142 H 0.05 0.18 -0.18 -0.55 8.34 7.84 1f0cA1 PHE 142 HA -0.19 0.25 1.00 -0.75 4.62 4.92 1f0cA1 PHE 142 HB2 -0.19 0.04 0.00 -0.04 3.15 2.96 1f0cA1 PHE 142 HB3 -0.13 -0.01 0.02 -0.04 3.06 2.90 1f0cA1 PHE 142 HD2 -0.16 0.00 -0.19 -0.04 7.28 6.90 1f0cA1 PHE 142 HE2 -0.24 -0.03 -0.19 -0.04 7.38 6.88 1f0cA1 PHE 142 HZ -1.05 -0.04 -0.13 -0.04 7.32 6.06 1f0cA1 GLN 143 H -1.34 0.43 0.34 -0.55 8.47 7.35 1f0cA1 GLN 143 HA -0.24 0.06 0.73 -0.75 4.36 4.15 1f0cA1 GLN 143 HB2 -0.24 0.14 -0.24 -0.04 2.15 1.77 1f0cA1 GLN 143 HB3 -0.49 0.03 -0.03 -0.04 2.02 1.50 1f0cA1 GLN 143 HG2 -0.03 -0.06 -0.31 -0.04 2.40 1.96 1f0cA1 GLN 143 HG3 -0.08 -0.01 0.05 -0.04 2.39 2.30 1f0cA1 GLN 143 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.90 1f0cA1 GLN 143 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1f0cA1 THR 144 H -0.11 0.18 0.19 -0.55 8.28 7.98 1f0cA1 THR 144 HA -0.12 0.23 0.87 -0.75 4.39 4.61 1f0cA1 THR 144 HB 0.06 -0.01 0.15 -0.04 4.32 4.48 1f0cA1 THR 144 HG23 0.13 -0.02 -0.11 -0.04 1.22 1.18 1f0cA1 VAL 145 H -0.13 0.75 0.39 -0.55 8.24 8.69 1f0cA1 VAL 145 HA -0.03 0.18 0.69 -0.75 4.13 4.22 1f0cA1 VAL 145 HB -0.15 -0.07 0.01 -0.04 2.12 1.87 1f0cA1 VAL 145 HG13 0.02 0.03 -0.38 -0.04 0.97 0.60 1f0cA1 VAL 145 HG23 -0.64 -0.01 -0.43 -0.04 0.95 -0.18 1f0cA1 ASP 146 H -0.04 0.24 0.11 -0.55 8.40 8.16 1f0cA1 ASP 146 HA -0.08 0.08 0.90 -0.75 4.63 4.79 1f0cA1 ASP 146 HB2 0.35 0.09 0.08 -0.04 2.71 3.18 1f0cA1 ASP 146 HB3 0.08 0.03 0.22 -0.04 2.70 2.99 1f0cA1 PHE 147 H -0.16 0.23 0.10 -0.55 8.34 7.95 1f0cA1 PHE 147 HA -0.02 0.11 0.33 -0.75 4.62 4.28 1f0cA1 PHE 147 HB2 -0.04 0.03 -0.00 -0.04 3.15 3.10 1f0cA1 PHE 147 HB3 -0.02 0.03 -0.10 -0.04 3.06 2.93 1f0cA1 PHE 147 HD2 -0.04 0.07 -0.12 -0.04 7.28 7.14 1f0cA1 PHE 147 HE2 0.01 0.08 -0.33 -0.04 7.38 7.10 1f0cA1 PHE 147 HZ 0.09 0.18 -0.34 -0.04 7.32 7.21 1f0cA1 THR 148 H 0.07 -0.07 -0.35 -0.55 8.28 7.39 1f0cA1 THR 148 HA 0.06 0.08 0.30 -0.75 4.39 4.08 1f0cA1 THR 148 HB 0.07 -0.10 0.07 -0.04 4.32 4.32 1f0cA1 THR 148 HG23 0.05 0.01 -0.19 -0.04 1.22 1.05 1f0cA1 ASP 150 H 0.05 0.04 -0.13 -0.55 8.40 7.81 1f0cA1 ASP 150 HA 0.03 0.07 0.47 -0.75 4.63 4.44 1f0cA1 ASP 150 HB2 0.03 0.05 0.10 -0.04 2.71 2.85 1f0cA1 ASP 150 HB3 0.03 0.08 0.14 -0.04 2.70 2.90 1f0cA1 CYS 151 H 0.02 0.17 0.21 -0.55 8.50 8.35 1f0cA1 CYS 151 HA 0.02 0.20 0.60 -0.75 4.58 4.65 1f0cA1 CYS 151 HB2 0.01 0.06 0.17 -0.04 2.97 3.17 1f0cA1 CYS 151 HB3 0.00 0.02 0.01 -0.04 2.97 2.96 1f0cA1 ARG 152 H 0.00 0.12 -0.15 -0.55 8.46 7.87 1f0cA1 ARG 152 HA -0.01 0.10 0.39 -0.75 4.34 4.07 1f0cA1 ARG 152 HB2 -0.00 -0.01 -0.04 -0.04 1.90 1.81 1f0cA1 ARG 152 HB3 -0.01 0.06 -0.01 -0.04 1.80 1.80 1f0cA1 ARG 152 HG2 -0.00 -0.05 0.04 -0.04 1.67 1.61 1f0cA1 ARG 152 HG3 -0.00 0.04 0.01 -0.04 1.67 1.68 1f0cA1 ARG 152 HD2 -0.00 0.04 -0.00 -0.04 3.22 3.22 1f0cA1 ARG 152 HD3 -0.01 0.03 -0.00 -0.04 3.22 3.20 1f0cA1 THR 153 H 0.00 0.26 -0.72 -0.55 8.28 7.27 1f0cA1 THR 153 HA -0.04 0.05 0.37 -0.75 4.39 4.02 1f0cA1 THR 153 HB 0.03 0.25 0.08 -0.04 4.32 4.64 1f0cA1 THR 153 HG23 -0.03 -0.03 -0.28 -0.04 1.22 0.83 1f0cA1 VAL 154 H -0.00 0.29 -0.15 -0.55 8.24 7.83 1f0cA1 VAL 154 HA -0.04 0.01 0.39 -0.75 4.13 3.74 1f0cA1 VAL 154 HB -0.01 0.16 0.11 -0.04 2.12 2.34 1f0cA1 VAL 154 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.70 1f0cA1 VAL 154 HG23 0.00 0.00 0.05 -0.04 0.95 0.96 1f0cA1 ASP 155 H -0.02 0.30 -0.23 -0.55 8.40 7.91 1f0cA1 ASP 155 HA -0.02 0.04 0.34 -0.75 4.63 4.24 1f0cA1 ASP 155 HB2 -0.01 0.09 0.05 -0.04 2.71 2.79 1f0cA1 ASP 155 HB3 -0.01 0.01 0.01 -0.04 2.70 2.67 1f0cA1 ALA 156 H -0.03 0.55 -0.24 -0.55 8.40 8.12 1f0cA1 ALA 156 HA -0.02 0.04 0.43 -0.75 4.34 4.03 1f0cA1 ALA 156 HB3 -0.03 0.02 0.06 -0.04 1.41 1.42 1f0cA1 ILE 157 H -0.10 0.52 -0.16 -0.55 8.25 7.96 1f0cA1 ILE 157 HA -0.08 0.05 0.42 -0.75 4.18 3.81 1f0cA1 ILE 157 HB -0.14 0.07 0.15 -0.04 1.89 1.93 1f0cA1 ILE 157 HG12 -1.00 -0.01 -0.05 -0.04 1.49 0.39 1f0cA1 ILE 157 HG13 -0.34 0.18 0.04 -0.04 1.21 1.05 1f0cA1 ILE 157 HG23 -0.11 -0.02 -0.12 -0.04 0.93 0.64 1f0cA1 ILE 157 HD13 -0.44 -0.03 -0.13 -0.04 0.88 0.23 1f0cA1 ASN 158 H -0.04 0.65 -0.05 -0.55 8.53 8.55 1f0cA1 ASN 158 HA -0.00 -0.08 0.32 -0.75 4.76 4.24 1f0cA1 ASN 158 HB2 -0.01 0.13 0.12 -0.04 2.88 3.08 1f0cA1 ASN 158 HB3 -0.01 -0.01 -0.02 -0.04 2.79 2.71 1f0cA1 ASN 158 HD21 -0.01 0.31 -0.01 -0.04 7.03 7.28 1f0cA1 ASN 158 HD22 -0.01 0.01 -0.09 -0.04 7.74 7.61 1f0cA1 LYS 159 H -0.01 0.59 -0.23 -0.55 8.42 8.22 1f0cA1 LYS 159 HA -0.00 0.01 0.39 -0.75 4.32 3.97 1f0cA1 LYS 159 HB2 -0.01 0.01 0.11 -0.04 1.87 1.94 1f0cA1 LYS 159 HB3 -0.00 0.11 0.14 -0.04 1.79 1.99 1f0cA1 LYS 159 HG2 -0.00 -0.02 -0.04 -0.04 1.46 1.36 1f0cA1 LYS 159 HG3 0.00 -0.00 -0.26 -0.04 1.46 1.16 1f0cA1 LYS 159 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.62 1f0cA1 LYS 159 HD3 -0.01 -0.06 0.09 -0.04 1.68 1.66 1f0cA1 LYS 159 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 1f0cA1 LYS 159 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 1f0cA1 CYS 160 H 0.01 0.51 -0.25 -0.55 8.50 8.23 1f0cA1 CYS 160 HA 0.03 0.00 0.41 -0.75 4.58 4.27 1f0cA1 CYS 160 HB2 0.04 0.08 0.13 -0.04 2.97 3.18 1f0cA1 CYS 160 HB3 0.05 0.10 0.13 -0.04 2.97 3.21 1f0cA1 VAL 161 H 0.03 0.49 -0.07 -0.55 8.24 8.14 1f0cA1 VAL 161 HA 0.07 0.01 0.34 -0.75 4.13 3.79 1f0cA1 VAL 161 HB 0.03 -0.02 0.11 -0.04 2.12 2.20 1f0cA1 VAL 161 HG13 0.06 0.01 -0.08 -0.04 0.97 0.92 1f0cA1 VAL 161 HG23 0.03 0.01 -0.05 -0.04 0.95 0.91 1f0cA1 ASP 162 H 0.02 0.70 -0.19 -0.55 8.40 8.38 1f0cA1 ASP 162 HA 0.00 0.05 0.32 -0.75 4.63 4.25 1f0cA1 ASP 162 HB2 -0.00 -0.05 0.09 -0.04 2.71 2.70 1f0cA1 ASP 162 HB3 0.00 0.10 0.26 -0.04 2.70 3.02 1f0cA1 ILE 163 H 0.01 0.65 -0.01 -0.55 8.25 8.35 1f0cA1 ILE 163 HA -0.05 0.03 0.49 -0.75 4.18 3.89 1f0cA1 ILE 163 HB -0.04 -0.03 0.05 -0.04 1.89 1.83 1f0cA1 ILE 163 HG12 0.05 0.09 0.10 -0.04 1.49 1.68 1f0cA1 ILE 163 HG13 0.02 -0.03 -0.14 -0.04 1.21 1.01 1f0cA1 ILE 163 HG23 -0.01 0.06 0.02 -0.04 0.93 0.96 1f0cA1 ILE 163 HD13 0.01 -0.00 -0.04 -0.04 0.88 0.81 1f0cA1 PHE 164 H 0.14 0.52 -0.15 -0.55 8.34 8.30 1f0cA1 PHE 164 HA -0.12 0.04 0.44 -0.75 4.62 4.23 1f0cA1 PHE 164 HB2 -0.04 0.02 0.06 -0.04 3.15 3.15 1f0cA1 PHE 164 HB3 -0.04 0.07 0.03 -0.04 3.06 3.08 1f0cA1 PHE 164 HD2 -0.03 -0.00 -0.19 -0.04 7.28 7.01 1f0cA1 PHE 164 HE2 -0.04 0.01 -0.30 -0.04 7.38 7.00 1f0cA1 PHE 164 HZ -0.07 -0.07 -0.54 -0.04 7.32 6.59 1f0cA1 THR 165 H 0.02 0.44 -0.34 -0.55 8.28 7.85 1f0cA1 THR 165 HA -0.14 0.18 0.71 -0.75 4.39 4.39 1f0cA1 THR 165 HB 0.10 -0.08 0.14 -0.04 4.32 4.44 1f0cA1 THR 165 HG23 0.20 0.04 -0.03 -0.04 1.22 1.38 1f0cA1 GLU 166 H -0.29 0.40 -0.57 -0.55 8.60 7.59 1f0cA1 GLU 166 HA -0.22 0.08 0.30 -0.75 4.29 3.69 1f0cA1 GLU 166 HB2 -0.26 0.09 -0.13 -0.04 2.09 1.75 1f0cA1 GLU 166 HB3 -0.22 -0.04 0.14 -0.04 1.99 1.82 1f0cA1 GLU 166 HG2 -1.28 0.04 -0.27 -0.04 2.34 0.78 1f0cA1 GLU 166 HG3 -0.85 -0.03 -0.10 -0.04 2.34 1.32 1f0cA1 GLY 167 H -0.09 0.69 -0.12 -0.55 8.43 8.36 1f0cA1 GLY 167 HA2 -0.06 -0.04 0.17 -0.51 4.01 3.57 1f0cA1 GLY 167 HA3 -0.08 0.08 0.46 -0.51 4.01 3.96 1f0cA1 LYS 168 H -0.10 0.53 -0.42 -0.55 8.42 7.88 1f0cA1 LYS 168 HA -0.30 0.13 0.41 -0.75 4.32 3.81 1f0cA1 LYS 168 HB2 -0.07 0.02 -0.04 -0.04 1.87 1.74 1f0cA1 LYS 168 HB3 -0.61 -0.09 -0.07 -0.04 1.79 0.98 1f0cA1 LYS 168 HG2 -0.10 0.27 -0.08 -0.04 1.46 1.51 1f0cA1 LYS 168 HG3 -0.29 -0.08 -0.14 -0.04 1.46 0.92 1f0cA1 LYS 168 HD2 -1.37 -0.07 -0.11 -0.04 1.69 0.10 1f0cA1 LYS 168 HD3 -0.38 0.01 -0.40 -0.04 1.68 0.87 1f0cA1 LYS 168 HE2 -0.11 0.22 -0.07 -0.04 2.99 3.00 1f0cA1 LYS 168 HE3 -0.08 -0.05 -0.09 -0.04 2.99 2.73 1f0cA1 ILE 169 H -0.01 0.15 -0.28 -0.55 8.25 7.56 1f0cA1 ILE 169 HA 0.03 0.19 0.62 -0.75 4.18 4.27 1f0cA1 ILE 169 HB 0.06 0.01 -0.03 -0.04 1.89 1.89 1f0cA1 ILE 169 HG12 0.09 -0.02 -0.37 -0.04 1.49 1.15 1f0cA1 ILE 169 HG13 0.09 -0.07 -0.31 -0.04 1.21 0.89 1f0cA1 ILE 169 HG23 0.04 -0.03 -0.21 -0.04 0.93 0.69 1f0cA1 ILE 169 HD13 0.12 0.09 -0.43 -0.04 0.88 0.62 1f0cA1 ASN 170 H 0.01 0.33 -0.28 -0.55 8.53 8.05 1f0cA1 ASN 170 HA 0.00 -0.15 0.41 -0.75 4.76 4.27 1f0cA1 ASN 170 HB2 -0.01 0.07 -0.34 -0.04 2.88 2.56 1f0cA1 ASN 170 HB3 -0.01 0.14 -0.19 -0.04 2.79 2.68 1f0cA1 ASN 170 HD21 -0.01 -0.04 -0.11 -0.04 7.03 6.83 1f0cA1 ASN 170 HD22 -0.02 0.07 -0.10 -0.04 7.74 7.66 1f0cA1 PRO 171 HA 0.00 0.03 0.28 -0.51 4.44 4.24 1f0cA1 PRO 171 HB2 -0.00 0.08 -0.11 -0.04 2.28 2.21 1f0cA1 PRO 171 HB3 -0.00 0.01 -0.02 -0.04 2.02 1.97 1f0cA1 PRO 171 HG2 0.00 0.01 -0.17 -0.04 2.03 1.83 1f0cA1 PRO 171 HG3 -0.00 0.04 -0.03 -0.04 2.03 2.00 1f0cA1 PRO 171 HD2 0.00 0.11 0.34 -0.04 3.68 4.09 1f0cA1 PRO 171 HD3 0.00 0.10 -0.05 -0.04 3.65 3.66 1f0cA1 LEU 172 H 0.01 0.13 -0.03 -0.55 8.37 7.93 1f0cA1 LEU 172 HA 0.02 0.13 0.40 -0.75 4.35 4.14 1f0cA1 LEU 172 HB2 0.03 0.07 -0.03 -0.04 1.64 1.66 1f0cA1 LEU 172 HB3 0.02 -0.06 0.03 -0.04 1.64 1.58 1f0cA1 LEU 172 HG 0.02 -0.03 -0.47 -0.04 1.64 1.12 1f0cA1 LEU 172 HD13 0.04 0.00 -0.13 -0.04 0.93 0.79 1f0cA1 LEU 172 HD23 0.04 0.00 -0.17 -0.04 0.89 0.73 1f0cA1 LEU 173 H -0.00 0.04 -0.11 -0.55 8.37 7.75 1f0cA1 LEU 173 HA -0.01 0.09 0.64 -0.75 4.35 4.32 1f0cA1 LEU 173 HB2 -0.02 0.01 0.03 -0.04 1.64 1.62 1f0cA1 LEU 173 HB3 -0.02 0.04 -0.04 -0.04 1.64 1.58 1f0cA1 LEU 173 HG -0.01 -0.06 -0.10 -0.04 1.64 1.43 1f0cA1 LEU 173 HD13 -0.05 0.01 -0.04 -0.04 0.93 0.82 1f0cA1 LEU 173 HD23 -0.01 0.02 -0.15 -0.04 0.89 0.71 1f0cA1 ASP 174 H -0.01 0.09 0.10 -0.55 8.40 8.04 1f0cA1 ASP 174 HA -0.01 0.23 0.74 -0.75 4.63 4.84 1f0cA1 ASP 174 HB2 -0.01 -0.05 0.01 -0.04 2.71 2.62 1f0cA1 ASP 174 HB3 -0.01 0.01 0.01 -0.04 2.70 2.66 1f0cA1 GLU 175 H -0.01 0.03 -0.02 -0.55 8.60 8.05 1f0cA1 GLU 175 HA -0.01 0.31 0.96 -0.75 4.29 4.79 1f0cA1 GLU 175 HB2 -0.02 0.12 -0.10 -0.04 2.09 2.06 1f0cA1 GLU 175 HB3 -0.01 0.04 -0.09 -0.04 1.99 1.89 1f0cA1 GLU 175 HG2 -0.02 -0.15 0.03 -0.04 2.34 2.16 1f0cA1 GLU 175 HG3 -0.03 -0.03 -0.13 -0.04 2.34 2.12 1f0cA1 PRO 176 HA -0.00 -0.04 0.43 -0.51 4.44 4.32 1f0cA1 PRO 176 HB2 -0.00 0.03 0.13 -0.04 2.28 2.39 1f0cA1 PRO 176 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 1f0cA1 PRO 176 HG2 -0.00 0.04 0.08 -0.04 2.03 2.10 1f0cA1 PRO 176 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 1f0cA1 PRO 176 HD2 -0.01 0.08 0.18 -0.04 3.68 3.89 1f0cA1 PRO 176 HD3 -0.01 0.23 0.15 -0.04 3.65 3.98 1f0cA1 LEU 178 H -0.01 0.02 0.20 -0.55 8.37 8.03 1f0cA1 LEU 178 HA -0.06 -0.00 0.31 -0.75 4.35 3.84 1f0cA1 LEU 178 HB2 -0.02 0.08 -0.02 -0.04 1.64 1.63 1f0cA1 LEU 178 HB3 -0.19 -0.06 0.05 -0.04 1.64 1.40 1f0cA1 LEU 178 HG -0.03 0.01 0.12 -0.04 1.64 1.69 1f0cA1 LEU 178 HD13 -0.06 -0.00 -0.07 -0.04 0.93 0.75 1f0cA1 LEU 178 HD23 -0.09 0.00 -0.02 -0.04 0.89 0.74 1f0cA1 SER 179 H -0.09 0.04 0.11 -0.55 8.46 7.98 1f0cA1 SER 179 HA -0.02 0.30 0.68 -0.75 4.49 4.70 1f0cA1 SER 179 HB2 -0.03 0.14 0.07 -0.04 3.95 4.09 1f0cA1 SER 179 HB3 -0.06 -0.02 0.10 -0.04 3.93 3.91 1f0cA1 PRO 179 HA 0.04 0.12 0.38 -0.51 4.44 4.46 1f0cA1 PRO 179 HB2 0.00 -0.03 -0.02 -0.04 2.28 2.19 1f0cA1 PRO 179 HB3 0.02 0.03 0.08 -0.04 2.02 2.10 1f0cA1 PRO 179 HG2 0.01 0.06 0.06 -0.04 2.03 2.12 1f0cA1 PRO 179 HG3 0.02 0.14 0.03 -0.04 2.03 2.17 1f0cA1 PRO 179 HD2 -0.01 0.04 0.20 -0.04 3.68 3.87 1f0cA1 PRO 179 HD3 -0.00 0.30 0.24 -0.04 3.65 4.15 1f0cA1 ASP 179 H -0.02 0.09 -0.43 -0.55 8.40 7.49 1f0cA1 ASP 179 HA -0.02 -0.05 0.42 -0.75 4.63 4.23 1f0cA1 ASP 179 HB2 -0.02 0.05 0.08 -0.04 2.71 2.78 1f0cA1 ASP 179 HB3 -0.03 0.07 -0.01 -0.04 2.70 2.68 1f0cA1 THR 180 H -0.07 0.45 -0.71 -0.55 8.28 7.39 1f0cA1 THR 180 HA -0.13 0.02 0.55 -0.75 4.39 4.07 1f0cA1 THR 180 HB -0.50 0.07 0.01 -0.04 4.32 3.86 1f0cA1 THR 180 HG23 -0.65 -0.00 -0.22 -0.04 1.22 0.31 1f0cA1 CYS 181 H -0.07 0.82 0.54 -0.55 8.50 9.24 1f0cA1 CYS 181 HA 0.17 0.10 0.91 -0.75 4.58 5.00 1f0cA1 CYS 181 HB2 0.02 -0.04 -0.20 -0.04 2.97 2.71 1f0cA1 CYS 181 HB3 0.03 0.07 -0.06 -0.04 2.97 2.97 1f0cA1 LEU 182 H -0.00 0.49 0.35 -0.55 8.37 8.66 1f0cA1 LEU 182 HA 0.36 0.32 0.92 -0.75 4.35 5.20 1f0cA1 LEU 182 HB2 0.28 0.00 -0.32 -0.04 1.64 1.56 1f0cA1 LEU 182 HB3 0.09 -0.09 0.01 -0.04 1.64 1.61 1f0cA1 LEU 182 HG 0.21 -0.03 -0.26 -0.04 1.64 1.52 1f0cA1 LEU 182 HD13 0.31 0.14 -0.13 -0.04 0.93 1.21 1f0cA1 LEU 182 HD23 0.27 -0.00 -0.16 -0.04 0.89 0.96 1f0cA1 LEU 183 H 0.30 0.70 0.31 -0.55 8.37 9.14 1f0cA1 LEU 183 HA 0.05 0.25 1.10 -0.75 4.35 4.99 1f0cA1 LEU 183 HB2 0.33 -0.01 0.16 -0.04 1.64 2.08 1f0cA1 LEU 183 HB3 0.17 0.03 -0.06 -0.04 1.64 1.75 1f0cA1 LEU 183 HG -0.23 -0.05 -0.19 -0.04 1.64 1.13 1f0cA1 LEU 183 HD13 0.00 -0.00 -0.10 -0.04 0.93 0.79 1f0cA1 LEU 183 HD23 -0.07 0.02 0.02 -0.04 0.89 0.82 1f0cA1 ALA 184 H 0.08 0.49 0.30 -0.55 8.40 8.72 1f0cA1 ALA 184 HA 0.10 0.26 1.10 -0.75 4.34 5.05 1f0cA1 ALA 184 HB3 0.09 -0.01 0.13 -0.04 1.41 1.59 1f0cA1 ILE 185 H 0.07 0.84 0.42 -0.55 8.25 9.03 1f0cA1 ILE 185 HA 0.07 0.36 1.30 -0.75 4.18 5.16 1f0cA1 ILE 185 HB 0.14 0.00 0.09 -0.04 1.89 2.08 1f0cA1 ILE 185 HG12 0.09 0.03 -0.17 -0.04 1.49 1.40 1f0cA1 ILE 185 HG13 0.20 -0.03 -0.30 -0.04 1.21 1.04 1f0cA1 ILE 185 HG23 0.06 -0.00 -0.15 -0.04 0.93 0.79 1f0cA1 ILE 185 HD13 0.08 -0.02 -0.12 -0.04 0.88 0.78 1f0cA1 SER 186 H 0.06 0.59 0.50 -0.55 8.46 9.06 1f0cA1 SER 186 HA -0.01 0.32 1.15 -0.75 4.49 5.19 1f0cA1 SER 186 HB2 0.04 0.01 0.03 -0.04 3.95 3.99 1f0cA1 SER 186 HB3 0.07 -0.03 0.17 -0.04 3.93 4.10 1f0cA1 ALA 187 H -0.06 0.60 0.44 -0.55 8.40 8.84 1f0cA1 ALA 187 HA 0.09 0.23 1.03 -0.75 4.34 4.94 1f0cA1 ALA 187 HB3 0.01 0.01 0.07 -0.04 1.41 1.45 1f0cA1 VAL 188 H 0.18 0.72 0.51 -0.55 8.24 9.09 1f0cA1 VAL 188 HA 0.12 0.33 1.10 -0.75 4.13 4.93 1f0cA1 VAL 188 HB -0.12 0.07 0.07 -0.04 2.12 2.10 1f0cA1 VAL 188 HG13 0.14 -0.07 -0.21 -0.04 0.97 0.80 1f0cA1 VAL 188 HG23 0.20 -0.02 -0.05 -0.04 0.95 1.03 1f0cA1 TYR 189 H -0.19 0.68 0.47 -0.55 8.29 8.70 1f0cA1 TYR 189 HA 0.02 0.20 1.11 -0.75 4.56 5.13 1f0cA1 TYR 189 HB2 -0.27 0.02 -0.01 -0.04 3.06 2.76 1f0cA1 TYR 189 HB3 -0.39 -0.05 0.12 -0.04 2.98 2.63 1f0cA1 TYR 189 HD2 -0.15 -0.04 -0.04 -0.04 7.15 6.87 1f0cA1 TYR 189 HE2 -0.14 -0.01 -0.12 -0.04 6.85 6.54 1f0cA1 PHE 190 H -0.66 0.73 0.47 -0.55 8.34 8.33 1f0cA1 PHE 190 HA -0.23 0.48 1.01 -0.75 4.62 5.13 1f0cA1 PHE 190 HB2 0.23 -0.03 -0.09 -0.04 3.15 3.21 1f0cA1 PHE 190 HB3 -0.06 -0.08 0.05 -0.04 3.06 2.94 1f0cA1 PHE 190 HD2 -0.07 -0.08 -0.28 -0.04 7.28 6.81 1f0cA1 PHE 190 HE2 -0.46 -0.04 -0.16 -0.04 7.38 6.68 1f0cA1 PHE 190 HZ -1.23 -0.02 -0.19 -0.04 7.32 5.84 1f0cA1 LYS 191 H -0.88 0.53 0.31 -0.55 8.42 7.82 1f0cA1 LYS 191 HA -0.50 0.25 0.75 -0.75 4.32 4.06 1f0cA1 LYS 191 HB2 -0.39 0.06 0.07 -0.04 1.87 1.56 1f0cA1 LYS 191 HB3 -0.26 -0.00 0.09 -0.04 1.79 1.58 1f0cA1 LYS 191 HG2 -0.40 -0.04 -0.17 -0.04 1.46 0.81 1f0cA1 LYS 191 HG3 -0.37 0.04 0.07 -0.04 1.46 1.16 1f0cA1 LYS 191 HD2 -0.23 0.01 -0.02 -0.04 1.69 1.41 1f0cA1 LYS 191 HD3 -0.19 0.00 -0.04 -0.04 1.68 1.42 1f0cA1 LYS 191 HE2 -0.54 -0.02 -0.10 -0.04 2.99 2.29 1f0cA1 LYS 191 HE3 -1.61 -0.03 -0.11 -0.04 2.99 1.19 1f0cA1 ALA 192 H -0.46 0.54 0.32 -0.55 8.40 8.25 1f0cA1 ALA 192 HA -0.30 0.06 0.60 -0.75 4.34 3.95 1f0cA1 ALA 192 HB3 -0.58 0.04 -0.01 -0.04 1.41 0.82 1f0cA1 LYS 193 H -0.04 0.13 0.20 -0.55 8.42 8.15 1f0cA1 LYS 193 HA 0.10 0.13 0.84 -0.75 4.32 4.63 1f0cA1 LYS 193 HB2 0.08 -0.04 0.11 -0.04 1.87 1.98 1f0cA1 LYS 193 HB3 0.15 0.17 0.18 -0.04 1.79 2.24 1f0cA1 LYS 193 HG2 0.07 0.00 -0.02 -0.04 1.46 1.47 1f0cA1 LYS 193 HG3 -0.03 -0.09 0.06 -0.04 1.46 1.36 1f0cA1 LYS 193 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1f0cA1 LYS 193 HD3 0.05 0.02 0.04 -0.04 1.68 1.75 1f0cA1 LYS 193 HE2 0.06 -0.02 0.02 -0.04 2.99 3.00 1f0cA1 LYS 193 HE3 0.11 0.08 0.04 -0.04 2.99 3.18 1f0cA1 TRP 194 H 0.25 0.41 0.22 -0.55 7.97 8.31 1f0cA1 TRP 194 HA 0.09 0.09 0.46 -0.75 4.62 4.51 1f0cA1 TRP 194 HB2 0.09 -0.00 -0.24 -0.04 3.23 3.04 1f0cA1 TRP 194 HB3 0.01 0.03 -0.16 -0.04 3.23 3.08 1f0cA1 TRP 194 HD1 0.21 0.08 -0.49 -0.04 7.22 6.97 1f0cA1 TRP 194 HE1 0.11 0.40 -0.10 -0.04 10.20 10.58 1f0cA1 TRP 194 HE3 -0.29 0.15 -0.22 -0.04 7.59 7.19 1f0cA1 TRP 194 HZ2 0.06 -0.02 -0.11 -0.04 7.44 7.33 1f0cA1 TRP 194 HZ3 -0.39 0.04 -0.10 -0.04 7.13 6.64 1f0cA1 TRP 194 HH2 0.06 -0.03 -0.10 -0.04 7.19 7.07 1f0cA1 LEU 195 H 0.27 0.85 0.24 -0.55 8.37 9.18 1f0cA1 LEU 195 HA 0.13 -0.04 0.29 -0.75 4.35 3.97 1f0cA1 LEU 195 HB2 0.13 0.08 -0.16 -0.04 1.64 1.65 1f0cA1 LEU 195 HB3 0.08 0.00 -0.04 -0.04 1.64 1.64 1f0cA1 LEU 195 HG 0.08 0.04 -0.12 -0.04 1.64 1.60 1f0cA1 LEU 195 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 1f0cA1 LEU 195 HD23 0.05 -0.02 0.04 -0.04 0.89 0.93 1f0cA1 MET 196 H 0.15 0.12 -0.29 -0.55 8.47 7.90 1f0cA1 MET 196 HA 0.06 0.21 0.89 -0.75 4.52 4.93 1f0cA1 MET 196 HB2 -0.04 -0.06 0.08 -0.04 2.15 2.09 1f0cA1 MET 196 HB3 -0.06 0.06 -0.00 -0.04 2.03 1.99 1f0cA1 MET 196 HG2 0.01 0.15 -0.08 -0.04 2.63 2.67 1f0cA1 MET 196 HG3 -0.03 -0.07 -0.19 -0.04 2.56 2.23 1f0cA1 MET 196 HE3 -0.00 0.01 0.01 -0.04 2.10 2.08 1f0cA1 PRO 197 HA 0.27 0.12 0.48 -0.51 4.44 4.80 1f0cA1 PRO 197 HB2 0.12 -0.05 -0.07 -0.04 2.28 2.24 1f0cA1 PRO 197 HB3 0.20 0.01 0.18 -0.04 2.02 2.37 1f0cA1 PRO 197 HG2 0.10 -0.04 0.08 -0.04 2.03 2.13 1f0cA1 PRO 197 HG3 0.16 0.08 0.11 -0.04 2.03 2.35 1f0cA1 PRO 197 HD2 0.06 0.04 0.14 -0.04 3.68 3.88 1f0cA1 PRO 197 HD3 0.10 0.33 0.11 -0.04 3.65 4.16 1f0cA1 PHE 198 H 0.30 0.61 0.38 -0.55 8.34 9.08 1f0cA1 PHE 198 HA -0.02 0.14 0.67 -0.75 4.62 4.65 1f0cA1 PHE 198 HB2 -0.04 -0.13 0.16 -0.04 3.15 3.10 1f0cA1 PHE 198 HB3 -0.03 -0.03 -0.05 -0.04 3.06 2.92 1f0cA1 PHE 198 HD2 -0.35 0.08 -0.19 -0.04 7.28 6.78 1f0cA1 PHE 198 HE2 -0.96 0.02 -0.25 -0.04 7.38 6.15 1f0cA1 PHE 198 HZ -0.55 -0.02 -0.19 -0.04 7.32 6.51 1f0cA1 GLU 199 H 0.27 0.24 0.19 -0.55 8.60 8.75 1f0cA1 GLU 199 HA 0.11 0.16 0.78 -0.75 4.29 4.59 1f0cA1 GLU 199 HB2 0.27 0.03 0.23 -0.04 2.09 2.57 1f0cA1 GLU 199 HB3 -0.00 -0.12 0.08 -0.04 1.99 1.90 1f0cA1 GLU 199 HG2 0.07 0.02 0.00 -0.04 2.34 2.39 1f0cA1 GLU 199 HG3 0.14 0.11 -0.04 -0.04 2.34 2.51 1f0cA1 LYS 200 H 0.07 0.23 0.18 -0.55 8.42 8.34 1f0cA1 LYS 200 HA 0.06 0.05 0.35 -0.75 4.32 4.02 1f0cA1 LYS 200 HB2 0.02 -0.00 0.12 -0.04 1.87 1.97 1f0cA1 LYS 200 HB3 0.02 0.06 0.08 -0.04 1.79 1.91 1f0cA1 LYS 200 HG2 0.04 -0.02 0.08 -0.04 1.46 1.52 1f0cA1 LYS 200 HG3 0.06 0.03 0.12 -0.04 1.46 1.63 1f0cA1 LYS 200 HD2 0.03 0.02 0.05 -0.04 1.69 1.75 1f0cA1 LYS 200 HD3 0.03 0.02 0.04 -0.04 1.68 1.72 1f0cA1 LYS 200 HE2 0.04 0.03 0.02 -0.04 2.99 3.05 1f0cA1 LYS 200 HE3 0.03 -0.06 0.04 -0.04 2.99 2.96 1f0cA1 GLU 201 H -0.05 -0.01 -0.50 -0.55 8.60 7.49 1f0cA1 GLU 201 HA -0.07 0.09 0.33 -0.75 4.29 3.88 1f0cA1 GLU 201 HB2 -0.42 -0.01 0.03 -0.04 2.09 1.65 1f0cA1 GLU 201 HB3 -0.29 0.04 0.04 -0.04 1.99 1.75 1f0cA1 GLU 201 HG2 -0.08 0.03 0.02 -0.04 2.34 2.27 1f0cA1 GLU 201 HG3 -0.08 -0.09 0.03 -0.04 2.34 2.16 1f0cA1 PHE 202 H 0.06 0.50 -0.18 -0.55 8.34 8.17 1f0cA1 PHE 202 HA 0.13 0.14 0.67 -0.75 4.62 4.81 1f0cA1 PHE 202 HB2 0.14 0.10 0.18 -0.04 3.15 3.53 1f0cA1 PHE 202 HB3 0.20 -0.05 0.17 -0.04 3.06 3.34 1f0cA1 PHE 202 HD2 0.18 0.03 0.06 -0.04 7.28 7.51 1f0cA1 PHE 202 HE2 0.09 0.00 0.00 -0.04 7.38 7.43 1f0cA1 PHE 202 HZ 0.06 -0.00 -0.01 -0.04 7.32 7.32 1f0cA1 THR 203 H 0.11 0.42 -0.28 -0.55 8.28 7.97 1f0cA1 THR 203 HA 0.03 0.26 0.74 -0.75 4.39 4.67 1f0cA1 THR 203 HB 0.03 0.08 0.17 -0.04 4.32 4.55 1f0cA1 THR 203 HG23 -0.04 -0.02 -0.29 -0.04 1.22 0.83 1f0cA1 SER 204 H -0.05 0.57 0.37 -0.55 8.46 8.81 1f0cA1 SER 204 HA 0.07 0.08 0.68 -0.75 4.49 4.56 1f0cA1 SER 204 HB2 0.16 -0.10 0.14 -0.04 3.95 4.11 1f0cA1 SER 204 HB3 0.15 0.11 -0.24 -0.04 3.93 3.91 1f0cA1 ASP 205 H 0.11 0.10 0.16 -0.55 8.40 8.23 1f0cA1 ASP 205 HA 0.07 0.24 0.59 -0.75 4.63 4.78 1f0cA1 ASP 205 HB2 0.08 -0.02 0.15 -0.04 2.71 2.89 1f0cA1 ASP 205 HB3 0.08 0.00 -0.06 -0.04 2.70 2.68 1f0cA1 TYR 206 H 0.15 0.71 0.48 -0.55 8.29 9.08 1f0cA1 TYR 206 HA 0.00 0.15 0.83 -0.75 4.56 4.79 1f0cA1 TYR 206 HB2 0.03 -0.02 0.00 -0.04 3.06 3.03 1f0cA1 TYR 206 HB3 0.01 0.08 0.06 -0.04 2.98 3.09 1f0cA1 TYR 206 HD2 -0.01 0.09 -0.54 -0.04 7.15 6.65 1f0cA1 TYR 206 HE2 -0.10 -0.04 -0.10 -0.04 6.85 6.57 1f0cA1 PRO 207 HA -0.01 0.08 0.33 -0.51 4.44 4.33 1f0cA1 PRO 207 HB2 -0.19 0.02 -0.02 -0.04 2.28 2.06 1f0cA1 PRO 207 HB3 -0.16 -0.01 -0.01 -0.04 2.02 1.79 1f0cA1 PRO 207 HG2 -0.05 0.04 0.04 -0.04 2.03 2.01 1f0cA1 PRO 207 HG3 -0.03 0.02 -0.01 -0.04 2.03 1.96 1f0cA1 PRO 207 HD2 0.02 0.12 0.19 -0.04 3.68 3.97 1f0cA1 PRO 207 HD3 0.01 0.15 0.21 -0.04 3.65 3.98 1f0cA1 PHE 208 H 0.04 0.48 0.42 -0.55 8.34 8.73 1f0cA1 PHE 208 HA 0.00 0.18 0.89 -0.75 4.62 4.94 1f0cA1 PHE 208 HB2 -0.02 0.03 -0.04 -0.04 3.15 3.08 1f0cA1 PHE 208 HB3 -0.04 -0.01 0.11 -0.04 3.06 3.08 1f0cA1 PHE 208 HD2 -0.01 -0.05 -0.23 -0.04 7.28 6.95 1f0cA1 PHE 208 HE2 -0.01 0.01 -0.11 -0.04 7.38 7.23 1f0cA1 PHE 208 HZ -0.02 -0.01 -0.04 -0.04 7.32 7.21 1f0cA1 TYR 209 H -0.46 0.18 0.05 -0.55 8.29 7.51 1f0cA1 TYR 209 HA -0.07 0.20 0.88 -0.75 4.56 4.82 1f0cA1 TYR 209 HB2 -0.29 -0.01 0.15 -0.04 3.06 2.86 1f0cA1 TYR 209 HB3 -0.13 0.08 -0.12 -0.04 2.98 2.77 1f0cA1 TYR 209 HD2 -0.12 0.09 -0.06 -0.04 7.15 7.02 1f0cA1 TYR 209 HE2 -0.04 0.03 -0.04 -0.04 6.85 6.76 1f0cA1 VAL 210 H 0.10 0.42 0.33 -0.55 8.24 8.54 1f0cA1 VAL 210 HA 0.26 0.04 0.47 -0.75 4.13 4.15 1f0cA1 VAL 210 HB 0.09 0.03 0.14 -0.04 2.12 2.33 1f0cA1 VAL 210 HG13 0.07 -0.01 -0.03 -0.04 0.97 0.95 1f0cA1 VAL 210 HG23 0.16 0.01 0.02 -0.04 0.95 1.09 1f0cA1 SER 211 H 0.10 0.32 0.09 -0.55 8.46 8.41 1f0cA1 SER 211 HA 0.05 0.21 0.53 -0.75 4.49 4.53 1f0cA1 SER 211 HB2 0.04 0.01 0.14 -0.04 3.95 4.10 1f0cA1 SER 211 HB3 0.05 0.11 -0.07 -0.04 3.93 3.97 1f0cA1 PRO 212 HA -0.03 0.10 0.39 -0.51 4.44 4.39 1f0cA1 PRO 212 HB2 0.01 0.00 0.05 -0.04 2.28 2.30 1f0cA1 PRO 212 HB3 -0.03 0.03 0.07 -0.04 2.02 2.04 1f0cA1 PRO 212 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 1f0cA1 PRO 212 HG3 -0.03 0.01 -0.00 -0.04 2.03 1.96 1f0cA1 PRO 212 HD2 0.02 0.09 0.18 -0.04 3.68 3.93 1f0cA1 PRO 212 HD3 0.01 0.19 0.14 -0.04 3.65 3.95 1f0cA1 THR 213 H 0.07 0.05 -0.29 -0.55 8.28 7.55 1f0cA1 THR 213 HA 0.13 0.27 0.90 -0.75 4.39 4.94 1f0cA1 THR 213 HB 0.04 0.02 0.15 -0.04 4.32 4.48 1f0cA1 THR 213 HG23 0.03 -0.00 -0.21 -0.04 1.22 1.00 1f0cA1 GLU 214 H 0.09 0.26 -0.24 -0.55 8.60 8.17 1f0cA1 GLU 214 HA 0.01 0.23 1.02 -0.75 4.29 4.80 1f0cA1 GLU 214 HB2 0.03 0.01 -0.02 -0.04 2.09 2.07 1f0cA1 GLU 214 HB3 0.05 -0.11 0.14 -0.04 1.99 2.02 1f0cA1 GLU 214 HG2 0.02 -0.02 -0.28 -0.04 2.34 2.02 1f0cA1 GLU 214 HG3 0.01 0.06 -0.01 -0.04 2.34 2.36 1f0cA1 MET 215 H -0.04 0.21 0.08 -0.55 8.47 8.17 1f0cA1 MET 215 HA -0.20 0.32 1.00 -0.75 4.52 4.89 1f0cA1 MET 215 HB2 -0.11 -0.01 0.07 -0.04 2.15 2.06 1f0cA1 MET 215 HB3 -0.21 -0.02 -0.05 -0.04 2.03 1.71 1f0cA1 MET 215 HG2 -0.90 0.07 -0.24 -0.04 2.63 1.52 1f0cA1 MET 215 HG3 -0.17 -0.04 -0.29 -0.04 2.56 2.02 1f0cA1 MET 215 HE3 -0.04 -0.00 -0.03 -0.04 2.10 1.98 1f0cA1 VAL 216 H -0.02 0.53 0.42 -0.55 8.24 8.62 1f0cA1 VAL 216 HA -0.00 0.14 0.97 -0.75 4.13 4.49 1f0cA1 VAL 216 HB 0.07 0.03 0.07 -0.04 2.12 2.25 1f0cA1 VAL 216 HG13 -0.00 0.04 -0.01 -0.04 0.97 0.96 1f0cA1 VAL 216 HG23 0.03 0.00 -0.19 -0.04 0.95 0.75 1f0cA1 ASP 217 H 0.01 0.12 0.14 -0.55 8.40 8.12 1f0cA1 ASP 217 HA 0.04 0.14 0.47 -0.75 4.63 4.52 1f0cA1 ASP 217 HB2 0.01 -0.03 0.15 -0.04 2.71 2.80 1f0cA1 ASP 217 HB3 0.01 0.00 0.03 -0.04 2.70 2.71 1f0cA1 VAL 218 H 0.06 0.73 0.40 -0.55 8.24 8.89 1f0cA1 VAL 218 HA -0.02 0.18 0.91 -0.75 4.13 4.45 1f0cA1 VAL 218 HB -0.07 0.04 0.03 -0.04 2.12 2.08 1f0cA1 VAL 218 HG13 -0.14 0.01 -0.17 -0.04 0.97 0.64 1f0cA1 VAL 218 HG23 0.09 0.02 -0.18 -0.04 0.95 0.84 1f0cA1 SER 219 H -0.03 0.19 0.14 -0.55 8.46 8.21 1f0cA1 SER 219 HA -0.03 0.07 0.40 -0.75 4.49 4.18 1f0cA1 SER 219 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.95 1f0cA1 SER 219 HB3 -0.03 0.04 0.22 -0.04 3.93 4.12 1f0cA1 MET 220 H -0.18 0.81 0.30 -0.55 8.47 8.85 1f0cA1 MET 220 HA -0.18 0.07 0.72 -0.75 4.52 4.37 1f0cA1 MET 220 HB2 -0.39 -0.01 -0.04 -0.04 2.15 1.67 1f0cA1 MET 220 HB3 -1.05 0.08 0.13 -0.04 2.03 1.15 1f0cA1 MET 220 HG2 -0.76 -0.03 -0.15 -0.04 2.63 1.65 1f0cA1 MET 220 HG3 -0.32 0.12 -0.33 -0.04 2.56 1.98 1f0cA1 MET 220 HE3 0.04 -0.01 -0.21 -0.04 2.10 1.89 1f0cA1 MET 221 H -0.25 0.94 0.30 -0.55 8.47 8.91 1f0cA1 MET 221 HA -0.14 0.06 0.65 -0.75 4.52 4.33 1f0cA1 MET 221 HB2 -0.97 0.04 -0.03 -0.04 2.15 1.15 1f0cA1 MET 221 HB3 -0.72 -0.05 -0.05 -0.04 2.03 1.17 1f0cA1 MET 221 HG2 -0.22 -0.06 -0.15 -0.04 2.63 2.16 1f0cA1 MET 221 HG3 -0.30 0.09 -0.17 -0.04 2.56 2.13 1f0cA1 MET 221 HE3 -0.83 0.07 -0.29 -0.04 2.10 1.00 1f0cA1 SER 222 H 0.10 0.16 0.10 -0.55 8.46 8.27 1f0cA1 SER 222 HA -0.19 0.43 1.10 -0.75 4.49 5.07 1f0cA1 SER 222 HB2 0.07 0.04 0.09 -0.04 3.95 4.11 1f0cA1 SER 222 HB3 -0.59 -0.07 -0.04 -0.04 3.93 3.19 1f0cA1 MET 223 H -0.49 0.74 0.29 -0.55 8.47 8.47 1f0cA1 MET 223 HA -0.19 0.09 0.86 -0.75 4.52 4.53 1f0cA1 MET 223 HB2 -0.62 0.01 -0.10 -0.04 2.15 1.40 1f0cA1 MET 223 HB3 -0.30 -0.06 0.15 -0.04 2.03 1.78 1f0cA1 MET 223 HG2 -0.09 -0.01 -0.10 -0.04 2.63 2.39 1f0cA1 MET 223 HG3 -0.20 0.01 0.11 -0.04 2.56 2.44 1f0cA1 MET 223 HE3 -1.02 0.05 -0.18 -0.04 2.10 0.91 1f0cA1 TYR 224 H -0.10 0.17 0.11 -0.55 8.29 7.92 1f0cA1 TYR 224 HA -0.11 0.13 1.12 -0.75 4.56 4.95 1f0cA1 TYR 224 HB2 -0.17 0.02 0.06 -0.04 3.06 2.93 1f0cA1 TYR 224 HB3 -0.10 0.00 0.03 -0.04 2.98 2.88 1f0cA1 TYR 224 HD2 -0.46 -0.01 -0.01 -0.04 7.15 6.63 1f0cA1 TYR 224 HE2 -0.43 0.03 -0.06 -0.04 6.85 6.35 1f0cA1 GLY 224 H 0.10 0.09 0.11 -0.55 8.43 8.19 1f0cA1 GLY 224 HA2 0.08 0.00 0.27 -0.51 4.01 3.85 1f0cA1 GLY 224 HA3 0.03 0.01 0.30 -0.51 4.01 3.84 1f0cA1 GLU 225 H 0.15 0.15 -0.16 -0.55 8.60 8.20 1f0cA1 GLU 225 HA 0.04 0.15 0.80 -0.75 4.29 4.52 1f0cA1 GLU 225 HB2 0.03 0.01 -0.06 -0.04 2.09 2.04 1f0cA1 GLU 225 HB3 -0.34 0.02 0.12 -0.04 1.99 1.74 1f0cA1 GLU 225 HG2 0.01 0.13 -0.22 -0.04 2.34 2.21 1f0cA1 GLU 225 HG3 -0.03 0.00 -0.06 -0.04 2.34 2.21 1f0cA1 ALA 226 H -0.28 0.15 0.17 -0.55 8.40 7.90 1f0cA1 ALA 226 HA -0.10 0.29 1.06 -0.75 4.34 4.83 1f0cA1 ALA 226 HB3 -0.48 -0.03 -0.10 -0.04 1.41 0.75 1f0cA1 PHE 227 H 0.03 0.67 0.38 -0.55 8.34 8.87 1f0cA1 PHE 227 HA -0.05 0.09 0.73 -0.75 4.62 4.65 1f0cA1 PHE 227 HB2 -0.03 -0.02 -0.08 -0.04 3.15 2.97 1f0cA1 PHE 227 HB3 -0.01 0.17 0.15 -0.04 3.06 3.33 1f0cA1 PHE 227 HD2 -0.06 0.08 -0.07 -0.04 7.28 7.19 1f0cA1 PHE 227 HE2 -0.15 -0.03 -0.07 -0.04 7.38 7.09 1f0cA1 PHE 227 HZ -0.25 -0.02 -0.07 -0.04 7.32 6.94 1f0cA1 ASN 228 H 0.14 0.15 0.17 -0.55 8.53 8.45 1f0cA1 ASN 228 HA 0.06 0.13 0.15 -0.75 4.76 4.34 1f0cA1 ASN 228 HB2 0.09 -0.05 0.10 -0.04 2.88 2.98 1f0cA1 ASN 228 HB3 0.06 0.06 -0.14 -0.04 2.79 2.73 1f0cA1 ASN 228 HD21 0.02 -0.00 -0.05 -0.04 7.03 6.95 1f0cA1 ASN 228 HD22 0.05 -0.01 -0.04 -0.04 7.74 7.69 1f0cA1 HIS 229 H 0.10 0.39 0.38 -0.55 8.41 8.74 1f0cA1 HIS 229 HA 0.02 0.31 0.87 -0.75 4.63 5.09 1f0cA1 HIS 229 HB2 0.04 0.02 -0.29 -0.04 3.26 3.00 1f0cA1 HIS 229 HB3 0.02 0.07 -0.03 -0.04 3.20 3.21 1f0cA1 HIS 229 HD2 -0.00 -0.02 -0.19 -0.04 6.97 6.72 1f0cA1 HIS 229 HE1 -0.02 -0.06 -0.16 -0.04 7.75 7.47 1f0cA1 ALA 230 H -0.72 0.46 0.34 -0.55 8.40 7.93 1f0cA1 ALA 230 HA -0.21 0.11 0.69 -0.75 4.34 4.17 1f0cA1 ALA 230 HB3 -0.14 0.03 -0.17 -0.04 1.41 1.08 1f0cA1 SER 231 H -0.18 0.23 0.16 -0.55 8.46 8.12 1f0cA1 SER 231 HA -0.23 0.15 0.85 -0.75 4.49 4.49 1f0cA1 SER 231 HB2 -0.09 -0.01 0.18 -0.04 3.95 4.00 1f0cA1 SER 231 HB3 -0.11 0.00 0.00 -0.04 3.93 3.79 1f0cA1 VAL 232 H -0.53 0.75 0.31 -0.55 8.24 8.22 1f0cA1 VAL 232 HA -0.38 0.17 0.93 -0.75 4.13 4.10 1f0cA1 VAL 232 HB -2.12 -0.02 0.01 -0.04 2.12 -0.04 1f0cA1 VAL 232 HG13 -0.89 -0.01 -0.25 -0.04 0.97 -0.21 1f0cA1 VAL 232 HG23 -0.61 0.02 -0.28 -0.04 0.95 0.03 1f0cA1 LYS 233 H -0.25 0.26 0.15 -0.55 8.42 8.02 1f0cA1 LYS 233 HA -0.22 0.08 0.90 -0.75 4.32 4.32 1f0cA1 LYS 233 HB2 -0.13 0.02 0.12 -0.04 1.87 1.84 1f0cA1 LYS 233 HB3 -0.12 0.00 -0.05 -0.04 1.79 1.58 1f0cA1 LYS 233 HG2 -0.09 0.01 -0.04 -0.04 1.46 1.29 1f0cA1 LYS 233 HG3 -0.12 -0.00 -0.02 -0.04 1.46 1.27 1f0cA1 LYS 233 HD2 -0.19 -0.15 -0.72 -0.04 1.69 0.59 1f0cA1 LYS 233 HD3 -0.11 0.05 -0.13 -0.04 1.68 1.45 1f0cA1 LYS 233 HE2 -0.07 -0.00 -0.08 -0.04 2.99 2.79 1f0cA1 LYS 233 HE3 -0.11 -0.00 -0.14 -0.04 2.99 2.70 1f0cA1 GLU 234 H -0.22 0.27 -0.04 -0.55 8.60 8.06 1f0cA1 GLU 234 HA -0.28 0.18 0.85 -0.75 4.29 4.29 1f0cA1 GLU 234 HB2 -0.52 0.39 -0.04 -0.04 2.09 1.87 1f0cA1 GLU 234 HB3 -1.63 -0.16 -0.02 -0.04 1.99 0.13 1f0cA1 GLU 234 HG2 -0.28 -0.03 -0.63 -0.04 2.34 1.36 1f0cA1 GLU 234 HG3 0.00 0.03 -0.18 -0.04 2.34 2.16 1f0cA1 SER 235 H -0.27 0.20 0.12 -0.55 8.46 7.96 1f0cA1 SER 235 HA -0.08 0.08 0.34 -0.75 4.49 4.08 1f0cA1 SER 235 HB2 0.01 0.03 0.08 -0.04 3.95 4.04 1f0cA1 SER 235 HB3 -0.03 0.01 0.12 -0.04 3.93 3.99 1f0cA1 PHE 235 H -0.85 0.03 -0.40 -0.55 8.34 6.56 1f0cA1 PHE 235 HA 0.05 0.18 0.66 -0.75 4.62 4.76 1f0cA1 PHE 235 HB2 0.08 0.11 -0.00 -0.04 3.15 3.29 1f0cA1 PHE 235 HB3 0.07 -0.02 -0.02 -0.04 3.06 3.06 1f0cA1 PHE 235 HD2 0.12 -0.02 -0.18 -0.04 7.28 7.16 1f0cA1 PHE 235 HE2 0.28 -0.01 -0.06 -0.04 7.38 7.55 1f0cA1 PHE 235 HZ 0.68 -0.01 -0.03 -0.04 7.32 7.92 1f0cA1 GLY 235 H -0.10 0.52 -0.44 -0.55 8.43 7.86 1f0cA1 GLY 235 HA2 0.03 -0.05 0.33 -0.51 4.01 3.81 1f0cA1 GLY 235 HA3 0.13 0.20 0.80 -0.51 4.01 4.63 1f0cA1 ASN 236 H 0.01 0.08 0.22 -0.55 8.53 8.29 1f0cA1 ASN 236 HA -0.17 0.27 1.00 -0.75 4.76 5.11 1f0cA1 ASN 236 HB2 -0.05 -0.09 0.16 -0.04 2.88 2.86 1f0cA1 ASN 236 HB3 -0.12 0.14 0.15 -0.04 2.79 2.92 1f0cA1 ASN 236 HD21 -0.06 0.02 -0.01 -0.04 7.03 6.94 1f0cA1 ASN 236 HD22 -0.05 0.00 0.03 -0.04 7.74 7.67 1f0cA1 PHE 237 H -0.46 0.62 0.36 -0.55 8.34 8.32 1f0cA1 PHE 237 HA -0.08 0.07 0.67 -0.75 4.62 4.52 1f0cA1 PHE 237 HB2 -0.11 0.09 -0.35 -0.04 3.15 2.73 1f0cA1 PHE 237 HB3 -0.10 -0.03 -0.39 -0.04 3.06 2.50 1f0cA1 PHE 237 HD2 -0.22 0.09 -0.52 -0.04 7.28 6.60 1f0cA1 PHE 237 HE2 -0.57 0.00 -0.22 -0.04 7.38 6.55 1f0cA1 PHE 237 HZ -3.43 -0.02 -0.18 -0.04 7.32 3.65 1f0cA1 SER 238 H 0.14 0.71 0.28 -0.55 8.46 9.04 1f0cA1 SER 238 HA -0.14 0.24 1.08 -0.75 4.49 4.91 1f0cA1 SER 238 HB2 0.09 -0.04 0.03 -0.04 3.95 3.98 1f0cA1 SER 238 HB3 0.10 0.05 0.14 -0.04 3.93 4.17 1f0cA1 ILE 239 H -0.28 0.54 0.34 -0.55 8.25 8.31 1f0cA1 ILE 239 HA 0.10 0.39 1.17 -0.75 4.18 5.08 1f0cA1 ILE 239 HB 0.19 -0.05 -0.24 -0.04 1.89 1.75 1f0cA1 ILE 239 HG12 0.09 0.00 -0.33 -0.04 1.49 1.22 1f0cA1 ILE 239 HG13 0.16 0.09 -0.17 -0.04 1.21 1.25 1f0cA1 ILE 239 HG23 -0.09 0.03 -0.06 -0.04 0.93 0.78 1f0cA1 ILE 239 HD13 0.24 -0.02 -0.24 -0.04 0.88 0.82 1f0cA1 ILE 240 H 0.09 0.56 0.32 -0.55 8.25 8.68 1f0cA1 ILE 240 HA 0.12 0.32 1.14 -0.75 4.18 5.00 1f0cA1 ILE 240 HB 0.14 -0.04 -0.16 -0.04 1.89 1.79 1f0cA1 ILE 240 HG12 -0.09 0.03 -0.18 -0.04 1.49 1.21 1f0cA1 ILE 240 HG13 0.10 0.21 0.07 -0.04 1.21 1.55 1f0cA1 ILE 240 HG23 0.00 0.01 -0.10 -0.04 0.93 0.80 1f0cA1 ILE 240 HD13 -0.26 -0.02 -0.16 -0.04 0.88 0.40 1f0cA1 GLU 241 H 0.12 0.61 0.22 -0.55 8.60 9.00 1f0cA1 GLU 241 HA 0.12 0.17 0.98 -0.75 4.29 4.80 1f0cA1 GLU 241 HB2 0.10 0.00 -0.12 -0.04 2.09 2.03 1f0cA1 GLU 241 HB3 0.12 -0.03 0.11 -0.04 1.99 2.15 1f0cA1 GLU 241 HG2 0.13 -0.01 -0.48 -0.04 2.34 1.93 1f0cA1 GLU 241 HG3 0.13 -0.04 -0.26 -0.04 2.34 2.13 1f0cA1 LEU 242 H 0.13 0.87 0.23 -0.55 8.37 9.05 1f0cA1 LEU 242 HA 0.16 0.19 0.85 -0.75 4.35 4.79 1f0cA1 LEU 242 HB2 0.19 -0.04 0.18 -0.04 1.64 1.93 1f0cA1 LEU 242 HB3 -0.16 0.03 0.02 -0.04 1.64 1.48 1f0cA1 LEU 242 HG -0.08 -0.02 -0.21 -0.04 1.64 1.29 1f0cA1 LEU 242 HD13 -0.23 -0.01 -0.12 -0.04 0.93 0.53 1f0cA1 LEU 242 HD23 -0.52 0.03 -0.13 -0.04 0.89 0.23 1f0cA1 PRO 243 HA 0.11 0.08 0.74 -0.51 4.44 4.86 1f0cA1 PRO 243 HB2 0.11 0.13 -0.03 -0.04 2.28 2.44 1f0cA1 PRO 243 HB3 0.11 0.01 0.03 -0.04 2.02 2.12 1f0cA1 PRO 243 HG2 0.12 -0.09 0.12 -0.04 2.03 2.14 1f0cA1 PRO 243 HG3 0.06 0.06 0.07 -0.04 2.03 2.18 1f0cA1 PRO 243 HD2 0.28 0.12 0.28 -0.04 3.68 4.32 1f0cA1 PRO 243 HD3 0.19 0.20 0.03 -0.04 3.65 4.02 1f0cA1 TYR 244 H 0.22 0.70 0.35 -0.55 8.29 9.01 1f0cA1 TYR 244 HA 0.16 0.05 0.87 -0.75 4.56 4.89 1f0cA1 TYR 244 HB2 0.12 -0.04 -0.11 -0.04 3.06 2.98 1f0cA1 TYR 244 HB3 0.00 0.08 -0.06 -0.04 2.98 2.96 1f0cA1 TYR 244 HD2 -0.12 0.01 -0.63 -0.04 7.15 6.36 1f0cA1 TYR 244 HE2 -0.75 0.00 -0.33 -0.04 6.85 5.73 1f0cA1 VAL 245 H 0.19 0.68 0.07 -0.55 8.24 8.64 1f0cA1 VAL 245 HA 0.10 0.02 0.44 -0.75 4.13 3.93 1f0cA1 VAL 245 HB 0.06 -0.08 0.15 -0.04 2.12 2.20 1f0cA1 VAL 245 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.83 1f0cA1 VAL 245 HG23 0.09 0.04 -0.03 -0.04 0.95 1.01 1f0cA1 GLY 246 H 0.07 0.13 0.25 -0.55 8.43 8.33 1f0cA1 GLY 246 HA2 0.05 -0.01 0.34 -0.51 4.01 3.88 1f0cA1 GLY 246 HA3 0.06 0.10 0.87 -0.51 4.01 4.53 1f0cA1 ASP 247 H 0.08 0.07 0.11 -0.55 8.40 8.11 1f0cA1 ASP 247 HA 0.09 0.33 1.09 -0.75 4.63 5.39 1f0cA1 ASP 247 HB2 0.06 0.02 0.21 -0.04 2.71 2.96 1f0cA1 ASP 247 HB3 0.06 -0.01 0.02 -0.04 2.70 2.72 1f0cA1 THR 248 H 0.19 0.28 -0.20 -0.55 8.28 8.00 1f0cA1 THR 248 HA 0.15 0.24 0.97 -0.75 4.39 5.00 1f0cA1 THR 248 HB 0.21 0.04 0.05 -0.04 4.32 4.58 1f0cA1 THR 248 HG23 0.17 -0.03 -0.16 -0.04 1.22 1.16 1f0cA1 SER 249 H 0.22 0.26 0.16 -0.55 8.46 8.55 1f0cA1 SER 249 HA 0.21 0.12 0.63 -0.75 4.49 4.70 1f0cA1 SER 249 HB2 0.14 0.06 -0.32 -0.04 3.95 3.79 1f0cA1 SER 249 HB3 0.15 0.04 -0.29 -0.04 3.93 3.79 1f0cA1 MET 250 H 0.13 0.90 0.26 -0.55 8.47 9.21 1f0cA1 MET 250 HA 0.22 0.16 0.97 -0.75 4.52 5.12 1f0cA1 MET 250 HB2 0.39 -0.01 -0.03 -0.04 2.15 2.46 1f0cA1 MET 250 HB3 0.43 0.01 0.12 -0.04 2.03 2.55 1f0cA1 MET 250 HG2 0.24 -0.03 -0.45 -0.04 2.63 2.35 1f0cA1 MET 250 HG3 0.22 0.04 -0.10 -0.04 2.56 2.68 1f0cA1 MET 250 HE3 0.36 -0.00 -0.13 -0.04 2.10 2.29 1f0cA1 VAL 251 H 0.19 0.19 0.07 -0.55 8.24 8.14 1f0cA1 VAL 251 HA 0.16 0.35 0.94 -0.75 4.13 4.83 1f0cA1 VAL 251 HB 0.38 -0.05 0.07 -0.04 2.12 2.48 1f0cA1 VAL 251 HG13 0.25 0.01 -0.26 -0.04 0.97 0.93 1f0cA1 VAL 251 HG23 0.22 -0.01 -0.17 -0.04 0.95 0.95 1f0cA1 VAL 252 H 0.12 0.63 0.28 -0.55 8.24 8.73 1f0cA1 VAL 252 HA 0.12 0.16 0.92 -0.75 4.13 4.57 1f0cA1 VAL 252 HB 0.07 -0.03 0.03 -0.04 2.12 2.15 1f0cA1 VAL 252 HG13 0.08 0.01 -0.16 -0.04 0.97 0.86 1f0cA1 VAL 252 HG23 0.12 0.02 -0.26 -0.04 0.95 0.80 1f0cA1 ILE 253 H 0.08 0.21 0.09 -0.55 8.25 8.07 1f0cA1 ILE 253 HA 0.07 0.28 0.92 -0.75 4.18 4.70 1f0cA1 ILE 253 HB -0.01 -0.02 0.11 -0.04 1.89 1.92 1f0cA1 ILE 253 HG12 0.09 0.03 -0.16 -0.04 1.49 1.40 1f0cA1 ILE 253 HG13 0.20 -0.06 -0.40 -0.04 1.21 0.90 1f0cA1 ILE 253 HG23 -0.55 -0.01 -0.24 -0.04 0.93 0.09 1f0cA1 ILE 253 HD13 0.36 -0.00 -0.13 -0.04 0.88 1.07 1f0cA1 LEU 254 H 0.09 0.70 0.22 -0.55 8.37 8.83 1f0cA1 LEU 254 HA 0.03 0.23 1.00 -0.75 4.35 4.86 1f0cA1 LEU 254 HB2 0.06 -0.03 -0.08 -0.04 1.64 1.55 1f0cA1 LEU 254 HB3 0.07 -0.07 0.15 -0.04 1.64 1.74 1f0cA1 LEU 254 HG 0.03 0.24 -0.18 -0.04 1.64 1.68 1f0cA1 LEU 254 HD13 0.04 -0.00 0.00 -0.04 0.93 0.92 1f0cA1 LEU 254 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 1f0cA1 PRO 255 HA 0.10 0.12 0.47 -0.51 4.44 4.62 1f0cA1 PRO 255 HB2 0.01 0.19 -0.07 -0.04 2.28 2.36 1f0cA1 PRO 255 HB3 0.02 -0.02 -0.03 -0.04 2.02 1.95 1f0cA1 PRO 255 HG2 0.00 -0.05 -0.07 -0.04 2.03 1.87 1f0cA1 PRO 255 HG3 -0.03 0.06 -0.11 -0.04 2.03 1.91 1f0cA1 PRO 255 HD2 0.01 0.13 0.15 -0.04 3.68 3.93 1f0cA1 PRO 255 HD3 -0.00 0.34 0.19 -0.04 3.65 4.14 1f0cA1 ASP 256 H 0.05 0.61 0.35 -0.55 8.40 8.87 1f0cA1 ASP 256 HA 0.00 0.14 0.52 -0.75 4.63 4.54 1f0cA1 ASP 256 HB2 -0.01 -0.06 0.09 -0.04 2.71 2.69 1f0cA1 ASP 256 HB3 -0.02 -0.02 0.03 -0.04 2.70 2.66 1f0cA1 ASN 257 H 0.00 0.05 -0.00 -0.55 8.53 8.04 1f0cA1 ASN 257 HA -0.04 0.17 0.77 -0.75 4.76 4.90 1f0cA1 ASN 257 HB2 -0.00 -0.03 0.16 -0.04 2.88 2.97 1f0cA1 ASN 257 HB3 -0.02 -0.05 0.02 -0.04 2.79 2.70 1f0cA1 ASN 257 HD21 -0.01 0.04 0.02 -0.04 7.03 7.05 1f0cA1 ASN 257 HD22 0.01 0.01 0.06 -0.04 7.74 7.77 1f0cA1 ILE 257 H -0.09 0.20 0.16 -0.55 8.25 7.97 1f0cA1 ILE 257 HA -0.11 0.15 0.26 -0.75 4.18 3.73 1f0cA1 ILE 257 HB -0.19 -0.05 0.15 -0.04 1.89 1.77 1f0cA1 ILE 257 HG12 -0.31 0.04 0.07 -0.04 1.49 1.25 1f0cA1 ILE 257 HG13 -0.28 0.03 0.06 -0.04 1.21 0.98 1f0cA1 ILE 257 HG23 -0.15 0.01 -0.26 -0.04 0.93 0.49 1f0cA1 ILE 257 HD13 -0.94 0.00 0.02 -0.04 0.88 -0.08 1f0cA1 ASP 258 H -0.04 -0.06 -0.64 -0.55 8.40 7.11 1f0cA1 ASP 258 HA -0.01 0.30 0.92 -0.75 4.63 5.08 1f0cA1 ASP 258 HB2 -0.00 0.00 0.20 -0.04 2.71 2.87 1f0cA1 ASP 258 HB3 -0.02 0.03 -0.07 -0.04 2.70 2.60 1f0cA1 GLY 259 H -0.01 0.79 -0.08 -0.55 8.43 8.58 1f0cA1 GLY 259 HA2 0.02 0.14 0.54 -0.51 4.01 4.20 1f0cA1 GLY 259 HA3 0.02 -0.03 0.38 -0.51 4.01 3.87 1f0cA1 LEU 260 H 0.01 0.22 -0.24 -0.55 8.37 7.82 1f0cA1 LEU 260 HA 0.00 0.10 0.33 -0.75 4.35 4.02 1f0cA1 LEU 260 HB2 0.02 0.09 0.08 -0.04 1.64 1.79 1f0cA1 LEU 260 HB3 0.03 0.01 0.08 -0.04 1.64 1.71 1f0cA1 LEU 260 HG 0.04 -0.07 -0.17 -0.04 1.64 1.41 1f0cA1 LEU 260 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1f0cA1 LEU 260 HD23 0.07 0.02 -0.02 -0.04 0.89 0.92 1f0cA1 GLU 261 H 0.02 0.17 -0.08 -0.55 8.60 8.16 1f0cA1 GLU 261 HA 0.01 0.07 0.32 -0.75 4.29 3.93 1f0cA1 GLU 261 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 1f0cA1 GLU 261 HB3 0.02 0.01 0.08 -0.04 1.99 2.06 1f0cA1 GLU 261 HG2 0.00 0.01 -0.18 -0.04 2.34 2.13 1f0cA1 GLU 261 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 1f0cA1 SER 262 H 0.04 0.18 -0.17 -0.55 8.46 7.96 1f0cA1 SER 262 HA 0.03 0.06 0.41 -0.75 4.49 4.24 1f0cA1 SER 262 HB2 0.13 -0.02 0.11 -0.04 3.95 4.13 1f0cA1 SER 262 HB3 0.07 -0.08 0.08 -0.04 3.93 3.96 1f0cA1 ILE 263 H 0.05 0.26 -0.27 -0.55 8.25 7.74 1f0cA1 ILE 263 HA 0.16 0.05 0.39 -0.75 4.18 4.03 1f0cA1 ILE 263 HB -0.05 0.11 0.10 -0.04 1.89 2.01 1f0cA1 ILE 263 HG12 0.28 -0.01 -0.24 -0.04 1.49 1.47 1f0cA1 ILE 263 HG13 0.17 0.10 -0.06 -0.04 1.21 1.37 1f0cA1 ILE 263 HG23 -0.35 -0.02 -0.27 -0.04 0.93 0.24 1f0cA1 ILE 263 HD13 -0.04 -0.03 -0.28 -0.04 0.88 0.49 1f0cA1 GLU 264 H 0.01 0.69 0.02 -0.55 8.60 8.78 1f0cA1 GLU 264 HA 0.08 -0.01 0.31 -0.75 4.29 3.92 1f0cA1 GLU 264 HB2 0.04 0.04 0.01 -0.04 2.09 2.14 1f0cA1 GLU 264 HB3 0.00 0.13 0.11 -0.04 1.99 2.19 1f0cA1 GLU 264 HG2 -0.02 -0.00 -0.21 -0.04 2.34 2.06 1f0cA1 GLU 264 HG3 0.14 -0.03 -0.04 -0.04 2.34 2.38 1f0cA1 GLN 265 H -0.02 0.55 -0.27 -0.55 8.47 8.18 1f0cA1 GLN 265 HA -0.04 -0.01 0.38 -0.75 4.36 3.94 1f0cA1 GLN 265 HB2 -0.04 0.15 0.07 -0.04 2.15 2.29 1f0cA1 GLN 265 HB3 -0.04 -0.07 0.06 -0.04 2.02 1.92 1f0cA1 GLN 265 HG2 -0.03 -0.06 0.03 -0.04 2.40 2.30 1f0cA1 GLN 265 HG3 -0.02 0.20 0.11 -0.04 2.39 2.64 1f0cA1 GLN 265 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.86 1f0cA1 GLN 265 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 1f0cA1 ASN 266 H -0.15 0.58 -0.74 -0.55 8.53 7.67 1f0cA1 ASN 266 HA -0.18 0.14 0.87 -0.75 4.76 4.84 1f0cA1 ASN 266 HB2 -1.20 0.10 0.06 -0.04 2.88 1.79 1f0cA1 ASN 266 HB3 -0.74 -0.15 0.17 -0.04 2.79 2.03 1f0cA1 ASN 266 HD21 -0.10 -0.04 -0.05 -0.04 7.03 6.80 1f0cA1 ASN 266 HD22 -0.21 -0.06 0.01 -0.04 7.74 7.44 1f0cA1 LEU 267 H 0.01 0.59 -0.20 -0.55 8.37 8.23 1f0cA1 LEU 267 HA 0.20 -0.02 0.55 -0.75 4.35 4.32 1f0cA1 LEU 267 HB2 0.16 -0.01 0.06 -0.04 1.64 1.80 1f0cA1 LEU 267 HB3 0.12 0.13 0.21 -0.04 1.64 2.06 1f0cA1 LEU 267 HG 0.01 0.04 -0.23 -0.04 1.64 1.42 1f0cA1 LEU 267 HD13 0.20 -0.02 -0.08 -0.04 0.93 0.98 1f0cA1 LEU 267 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.83 1f0cA1 THR 268 H -0.14 0.19 0.24 -0.55 8.28 8.02 1f0cA1 THR 268 HA -0.05 0.32 0.91 -0.75 4.39 4.82 1f0cA1 THR 268 HB -0.13 -0.00 0.09 -0.04 4.32 4.25 1f0cA1 THR 268 HG23 -0.08 -0.10 -0.03 -0.04 1.22 0.97 1f0cA1 ASP 269 H -0.06 0.23 0.14 -0.55 8.40 8.16 1f0cA1 ASP 269 HA -0.02 0.11 0.36 -0.75 4.63 4.33 1f0cA1 ASP 269 HB2 -0.05 -0.03 0.13 -0.04 2.71 2.72 1f0cA1 ASP 269 HB3 -0.03 0.04 0.03 -0.04 2.70 2.70 1f0cA1 THR 270 H -0.08 0.07 -0.21 -0.55 8.28 7.51 1f0cA1 THR 270 HA -0.08 0.12 0.40 -0.75 4.39 4.06 1f0cA1 THR 270 HB -0.09 -0.03 0.06 -0.04 4.32 4.22 1f0cA1 THR 270 HG23 -0.07 0.02 -0.09 -0.04 1.22 1.04 1f0cA1 ASN 271 H -0.24 0.03 -0.17 -0.55 8.53 7.61 1f0cA1 ASN 271 HA -0.50 0.06 0.41 -0.75 4.76 3.97 1f0cA1 ASN 271 HB2 -0.47 -0.10 0.26 -0.04 2.88 2.53 1f0cA1 ASN 271 HB3 -1.47 0.05 0.01 -0.04 2.79 1.34 1f0cA1 ASN 271 HD21 0.13 -0.06 0.05 -0.04 7.03 7.11 1f0cA1 ASN 271 HD22 -0.02 0.52 0.18 -0.04 7.74 8.37 1f0cA1 PHE 272 H -0.35 0.88 -0.03 -0.55 8.34 8.28 1f0cA1 PHE 272 HA -0.37 0.02 0.26 -0.75 4.62 3.77 1f0cA1 PHE 272 HB2 -0.14 0.01 -0.02 -0.04 3.15 2.96 1f0cA1 PHE 272 HB3 -0.15 0.05 0.03 -0.04 3.06 2.95 1f0cA1 PHE 272 HD2 0.13 0.01 -0.14 -0.04 7.28 7.24 1f0cA1 PHE 272 HE2 0.09 0.01 -0.11 -0.04 7.38 7.32 1f0cA1 PHE 272 HZ 0.07 -0.01 -0.08 -0.04 7.32 7.26 1f0cA1 LYS 273 H -0.14 0.43 -0.36 -0.55 8.42 7.80 1f0cA1 LYS 273 HA -0.17 0.04 0.45 -0.75 4.32 3.88 1f0cA1 LYS 273 HB2 -0.00 0.02 0.10 -0.04 1.87 1.94 1f0cA1 LYS 273 HB3 -0.08 0.09 0.10 -0.04 1.79 1.86 1f0cA1 LYS 273 HG2 -0.05 0.00 -0.18 -0.04 1.46 1.19 1f0cA1 LYS 273 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.40 1f0cA1 LYS 273 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 1f0cA1 LYS 273 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.58 1f0cA1 LYS 273 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.92 1f0cA1 LYS 273 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.90 1f0cA1 LYS 274 H -0.29 0.43 -0.15 -0.55 8.42 7.85 1f0cA1 LYS 274 HA -0.06 0.01 0.38 -0.75 4.32 3.89 1f0cA1 LYS 274 HB2 -0.16 0.04 0.16 -0.04 1.87 1.87 1f0cA1 LYS 274 HB3 -0.30 0.10 0.17 -0.04 1.79 1.71 1f0cA1 LYS 274 HG2 0.07 0.01 -0.10 -0.04 1.46 1.39 1f0cA1 LYS 274 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 1f0cA1 LYS 274 HD2 0.05 -0.02 -0.02 -0.04 1.69 1.67 1f0cA1 LYS 274 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1f0cA1 LYS 274 HE2 0.06 0.03 0.01 -0.04 2.99 3.05 1f0cA1 LYS 274 HE3 0.30 0.02 -0.07 -0.04 2.99 3.20 1f0cA1 TRP 275 H -0.34 0.53 -0.17 -0.55 7.97 7.44 1f0cA1 TRP 275 HA -0.06 0.01 0.26 -0.75 4.62 4.08 1f0cA1 TRP 275 HB2 -0.12 0.12 0.00 -0.04 3.23 3.19 1f0cA1 TRP 275 HB3 0.03 -0.04 -0.12 -0.04 3.23 3.07 1f0cA1 TRP 275 HD1 0.02 -0.04 -0.14 -0.04 7.22 7.02 1f0cA1 TRP 275 HE1 0.19 -0.05 -0.07 -0.04 10.20 10.23 1f0cA1 TRP 275 HE3 0.21 0.02 -0.13 -0.04 7.59 7.65 1f0cA1 TRP 275 HZ2 0.66 -0.02 -0.08 -0.04 7.44 7.96 1f0cA1 TRP 275 HZ3 0.13 -0.00 -0.13 -0.04 7.13 7.08 1f0cA1 TRP 275 HH2 0.12 0.12 -0.17 -0.04 7.19 7.22 1f0cA1 CYS 276 H -0.15 0.48 -0.22 -0.55 8.50 8.06 1f0cA1 CYS 276 HA -0.06 -0.01 0.33 -0.75 4.58 4.10 1f0cA1 CYS 276 HB2 -0.22 0.07 0.16 -0.04 2.97 2.93 1f0cA1 CYS 276 HB3 -0.08 -0.03 -0.08 -0.04 2.97 2.73 1f0cA1 ASP 277 H -0.04 0.65 -0.17 -0.55 8.40 8.28 1f0cA1 ASP 277 HA -0.01 -0.03 0.36 -0.75 4.63 4.20 1f0cA1 ASP 277 HB2 -0.01 0.17 0.16 -0.04 2.71 2.98 1f0cA1 ASP 277 HB3 -0.01 -0.09 0.04 -0.04 2.70 2.60 1f0cA1 SER 278 H 0.03 0.35 -0.42 -0.55 8.46 7.88 1f0cA1 SER 278 HA 0.00 0.06 0.55 -0.75 4.49 4.35 1f0cA1 SER 278 HB2 -0.00 -0.10 0.12 -0.04 3.95 3.92 1f0cA1 SER 278 HB3 0.04 -0.02 0.05 -0.04 3.93 3.96 1f0cA1 MET 279 H 0.00 0.43 -0.41 -0.55 8.47 7.94 1f0cA1 MET 279 HA -0.02 0.14 0.38 -0.75 4.52 4.27 1f0cA1 MET 279 HB2 0.01 0.05 -0.01 -0.04 2.15 2.16 1f0cA1 MET 279 HB3 0.03 -0.18 -0.15 -0.04 2.03 1.68 1f0cA1 MET 279 HG2 -0.03 -0.07 -0.29 -0.04 2.63 2.21 1f0cA1 MET 279 HG3 0.00 0.27 0.01 -0.04 2.56 2.80 1f0cA1 MET 279 HE3 0.06 -0.02 -0.49 -0.04 2.10 1.61 1f0cA1 ASP 280 H 0.02 0.62 0.44 -0.55 8.40 8.94 1f0cA1 ASP 280 HA -0.00 0.15 0.91 -0.75 4.63 4.94 1f0cA1 ASP 280 HB2 0.01 0.01 0.10 -0.04 2.71 2.78 1f0cA1 ASP 280 HB3 -0.01 0.01 0.08 -0.04 2.70 2.74 1f0cA1 ALA 281 H -0.03 0.10 0.14 -0.55 8.40 8.06 1f0cA1 ALA 281 HA -0.04 0.14 0.25 -0.75 4.34 3.93 1f0cA1 ALA 281 HB3 -0.12 -0.01 0.02 -0.04 1.41 1.25 1f0cA1 MET 282 H -0.08 0.50 0.37 -0.55 8.47 8.71 1f0cA1 MET 282 HA -0.19 0.06 0.63 -0.75 4.52 4.26 1f0cA1 MET 282 HB2 -0.03 0.02 -0.07 -0.04 2.15 2.03 1f0cA1 MET 282 HB3 -0.01 -0.02 0.09 -0.04 2.03 2.04 1f0cA1 MET 282 HG2 -0.00 0.09 -0.18 -0.04 2.63 2.50 1f0cA1 MET 282 HG3 0.05 0.21 -0.45 -0.04 2.56 2.33 1f0cA1 MET 282 HE3 0.03 -0.00 0.01 -0.04 2.10 2.10 1f0cA1 PHE 283 H -0.01 0.12 0.15 -0.55 8.34 8.04 1f0cA1 PHE 283 HA 0.00 0.23 0.73 -0.75 4.62 4.82 1f0cA1 PHE 283 HB2 -0.01 -0.04 0.09 -0.04 3.15 3.15 1f0cA1 PHE 283 HB3 -0.00 0.01 -0.06 -0.04 3.06 2.97 1f0cA1 PHE 283 HD2 -0.02 0.04 -0.21 -0.04 7.28 7.05 1f0cA1 PHE 283 HE2 -0.03 0.01 -0.06 -0.04 7.38 7.26 1f0cA1 PHE 283 HZ -0.02 -0.01 -0.04 -0.04 7.32 7.21 1f0cA1 ILE 284 H 0.20 0.62 0.30 -0.55 8.25 8.82 1f0cA1 ILE 284 HA 0.03 0.01 0.57 -0.75 4.18 4.03 1f0cA1 ILE 284 HB -0.15 0.10 -0.23 -0.04 1.89 1.57 1f0cA1 ILE 284 HG12 -0.12 0.13 -0.32 -0.04 1.49 1.13 1f0cA1 ILE 284 HG13 -0.09 -0.09 0.08 -0.04 1.21 1.07 1f0cA1 ILE 284 HG23 0.01 0.01 -0.19 -0.04 0.93 0.72 1f0cA1 ILE 284 HD13 -0.34 -0.01 -0.09 -0.04 0.88 0.39 1f0cA1 ASP 285 H -0.00 0.14 0.16 -0.55 8.40 8.15 1f0cA1 ASP 285 HA -0.11 0.16 0.93 -0.75 4.63 4.85 1f0cA1 ASP 285 HB2 0.05 0.01 0.16 -0.04 2.71 2.89 1f0cA1 ASP 285 HB3 -0.18 0.07 0.02 -0.04 2.70 2.57 1f0cA1 VAL 286 H -0.39 0.63 0.34 -0.55 8.24 8.27 1f0cA1 VAL 286 HA -0.26 0.15 0.88 -0.75 4.13 4.14 1f0cA1 VAL 286 HB -0.35 -0.02 0.09 -0.04 2.12 1.80 1f0cA1 VAL 286 HG13 -0.17 -0.00 -0.28 -0.04 0.97 0.48 1f0cA1 VAL 286 HG23 -0.65 0.03 -0.23 -0.04 0.95 0.06 1f0cA1 HIS 287 H -0.09 0.28 0.12 -0.55 8.41 8.17 1f0cA1 HIS 287 HA -0.14 0.49 0.99 -0.75 4.63 5.22 1f0cA1 HIS 287 HB2 -0.01 -0.03 0.06 -0.04 3.26 3.25 1f0cA1 HIS 287 HB3 -0.10 0.05 -0.04 -0.04 3.20 3.06 1f0cA1 HIS 287 HD2 -0.01 0.04 -0.12 -0.04 6.97 6.84 1f0cA1 HIS 287 HE1 -0.04 -0.03 -0.12 -0.04 7.75 7.52 1f0cA1 ILE 288 H -0.18 0.66 0.24 -0.55 8.25 8.42 1f0cA1 ILE 288 HA -0.00 0.18 0.82 -0.75 4.18 4.43 1f0cA1 ILE 288 HB -0.29 -0.04 -0.13 -0.04 1.89 1.39 1f0cA1 ILE 288 HG12 -0.09 -0.17 -0.77 -0.04 1.49 0.41 1f0cA1 ILE 288 HG13 -0.10 -0.01 -0.22 -0.04 1.21 0.83 1f0cA1 ILE 288 HG23 0.06 0.04 -0.05 -0.04 0.93 0.93 1f0cA1 ILE 288 HD13 0.00 0.02 -0.08 -0.04 0.88 0.79 1f0cA1 PRO 289 HA -0.07 0.17 0.65 -0.51 4.44 4.69 1f0cA1 PRO 289 HB2 0.02 -0.03 -0.08 -0.04 2.28 2.16 1f0cA1 PRO 289 HB3 -0.07 0.07 0.04 -0.04 2.02 2.01 1f0cA1 PRO 289 HG2 -0.08 0.03 0.01 -0.04 2.03 1.95 1f0cA1 PRO 289 HG3 0.06 0.05 -0.04 -0.04 2.03 2.06 1f0cA1 PRO 289 HD2 0.05 0.09 0.15 -0.04 3.68 3.93 1f0cA1 PRO 289 HD3 0.07 0.15 0.16 -0.04 3.65 3.99 1f0cA1 LYS 290 H -0.05 0.61 0.34 -0.55 8.42 8.76 1f0cA1 LYS 290 HA -0.10 0.11 0.61 -0.75 4.32 4.18 1f0cA1 LYS 290 HB2 -0.11 -0.06 0.05 -0.04 1.87 1.71 1f0cA1 LYS 290 HB3 -0.05 -0.00 0.21 -0.04 1.79 1.90 1f0cA1 LYS 290 HG2 -0.06 0.00 -0.06 -0.04 1.46 1.31 1f0cA1 LYS 290 HG3 -0.09 0.05 0.23 -0.04 1.46 1.61 1f0cA1 LYS 290 HD2 -0.06 -0.03 0.01 -0.04 1.69 1.57 1f0cA1 LYS 290 HD3 -0.04 0.00 0.00 -0.04 1.68 1.61 1f0cA1 LYS 290 HE2 -0.06 0.06 0.02 -0.04 2.99 2.97 1f0cA1 LYS 290 HE3 -0.06 -0.19 0.12 -0.04 2.99 2.80 1f0cA1 PHE 291 H -0.29 0.36 0.27 -0.55 8.34 8.13 1f0cA1 PHE 291 HA -0.10 0.10 0.54 -0.75 4.62 4.40 1f0cA1 PHE 291 HB2 -0.13 0.00 0.05 -0.04 3.15 3.03 1f0cA1 PHE 291 HB3 -0.13 0.08 -0.27 -0.04 3.06 2.70 1f0cA1 PHE 291 HD2 -0.13 0.08 -0.40 -0.04 7.28 6.79 1f0cA1 PHE 291 HE2 -0.11 0.00 -0.12 -0.04 7.38 7.10 1f0cA1 PHE 291 HZ -0.03 -0.01 -0.10 -0.04 7.32 7.14 1f0cA1 LYS 292 H 0.07 0.25 0.22 -0.55 8.42 8.40 1f0cA1 LYS 292 HA -0.23 0.39 1.13 -0.75 4.32 4.86 1f0cA1 LYS 292 HB2 -0.04 -0.06 0.12 -0.04 1.87 1.85 1f0cA1 LYS 292 HB3 -0.10 0.02 0.03 -0.04 1.79 1.70 1f0cA1 LYS 292 HG2 -0.19 0.08 0.23 -0.04 1.46 1.53 1f0cA1 LYS 292 HG3 -0.07 -0.06 -0.09 -0.04 1.46 1.20 1f0cA1 LYS 292 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1f0cA1 LYS 292 HD3 0.01 0.05 -0.00 -0.04 1.68 1.69 1f0cA1 LYS 292 HE2 0.14 0.01 -0.03 -0.04 2.99 3.07 1f0cA1 LYS 292 HE3 0.13 -0.01 -0.03 -0.04 2.99 3.04 1f0cA1 VAL 293 H -0.31 0.60 0.38 -0.55 8.24 8.37 1f0cA1 VAL 293 HA -0.03 0.13 0.77 -0.75 4.13 4.24 1f0cA1 VAL 293 HB -0.05 -0.05 -0.09 -0.04 2.12 1.89 1f0cA1 VAL 293 HG13 0.06 -0.01 -0.24 -0.04 0.97 0.74 1f0cA1 VAL 293 HG23 0.06 -0.02 -0.30 -0.04 0.95 0.66 1f0cA1 THR 294 H 0.01 0.28 0.22 -0.55 8.28 8.25 1f0cA1 THR 294 HA 0.10 0.33 1.09 -0.75 4.39 5.15 1f0cA1 THR 294 HB 0.10 0.08 0.15 -0.04 4.32 4.61 1f0cA1 THR 294 HG23 0.19 -0.01 -0.04 -0.04 1.22 1.32 1f0cA1 GLY 295 H 0.14 0.51 0.34 -0.55 8.43 8.87 1f0cA1 GLY 295 HA2 -0.12 0.22 0.99 -0.51 4.01 4.59 1f0cA1 GLY 295 HA3 -0.01 0.01 0.31 -0.51 4.01 3.81 1f0cA1 SER 296 H -0.55 0.30 0.18 -0.55 8.46 7.85 1f0cA1 SER 296 HA -0.11 0.20 0.98 -0.75 4.49 4.81 1f0cA1 SER 296 HB2 -0.09 0.04 -0.12 -0.04 3.95 3.74 1f0cA1 SER 296 HB3 -0.13 -0.01 0.14 -0.04 3.93 3.89 1f0cA1 TYR 297 H 0.11 0.73 0.39 -0.55 8.29 8.97 1f0cA1 TYR 297 HA 0.02 0.22 1.05 -0.75 4.56 5.09 1f0cA1 TYR 297 HB2 0.09 -0.08 -0.01 -0.04 3.06 3.02 1f0cA1 TYR 297 HB3 0.02 0.04 -0.05 -0.04 2.98 2.95 1f0cA1 TYR 297 HD2 0.10 0.08 -0.09 -0.04 7.15 7.20 1f0cA1 TYR 297 HE2 0.10 0.16 -0.07 -0.04 6.85 7.00 1f0cA1 ASN 298 H 0.08 0.28 0.20 -0.55 8.53 8.55 1f0cA1 ASN 298 HA 0.00 0.12 0.76 -0.75 4.76 4.90 1f0cA1 ASN 298 HB2 -0.01 0.08 0.12 -0.04 2.88 3.02 1f0cA1 ASN 298 HB3 -0.01 0.03 0.24 -0.04 2.79 3.01 1f0cA1 ASN 298 HD21 -0.06 0.00 0.04 -0.04 7.03 6.98 1f0cA1 ASN 298 HD22 -0.03 0.09 0.05 -0.04 7.74 7.80 1f0cA1 LEU 299 H -0.05 0.74 0.30 -0.55 8.37 8.82 1f0cA1 LEU 299 HA -0.05 0.18 0.68 -0.75 4.35 4.41 1f0cA1 LEU 299 HB2 -0.08 0.06 0.00 -0.04 1.64 1.58 1f0cA1 LEU 299 HB3 -0.09 -0.04 0.02 -0.04 1.64 1.49 1f0cA1 LEU 299 HG 0.03 0.09 -0.16 -0.04 1.64 1.56 1f0cA1 LEU 299 HD13 -0.12 -0.00 -0.14 -0.04 0.93 0.63 1f0cA1 LEU 299 HD23 -0.10 -0.00 -0.16 -0.04 0.89 0.59 1f0cA1 VAL 300 H -0.25 0.10 -0.07 -0.55 8.24 7.47 1f0cA1 VAL 300 HA -0.84 0.09 0.33 -0.75 4.13 2.96 1f0cA1 VAL 300 HB -0.24 -0.02 0.07 -0.04 2.12 1.89 1f0cA1 VAL 300 HG13 -0.46 0.03 -0.12 -0.04 0.97 0.37 1f0cA1 VAL 300 HG23 -0.50 0.02 0.02 -0.04 0.95 0.44 1f0cA1 ASP 301 H -0.12 0.15 -0.11 -0.55 8.40 7.77 1f0cA1 ASP 301 HA -0.05 0.06 0.37 -0.75 4.63 4.26 1f0cA1 ASP 301 HB2 -0.04 0.03 0.10 -0.04 2.71 2.75 1f0cA1 ASP 301 HB3 -0.03 0.09 -0.00 -0.04 2.70 2.72 1f0cA1 ALA 302 H -0.06 0.11 -0.27 -0.55 8.40 7.63 1f0cA1 ALA 302 HA -0.03 0.08 0.29 -0.75 4.34 3.93 1f0cA1 ALA 302 HB3 -0.05 0.04 0.01 -0.04 1.41 1.36 1f0cA1 LEU 303 H -0.06 0.59 -0.17 -0.55 8.37 8.19 1f0cA1 LEU 303 HA 0.01 0.05 0.40 -0.75 4.35 4.06 1f0cA1 LEU 303 HB2 0.07 0.05 0.07 -0.04 1.64 1.79 1f0cA1 LEU 303 HB3 0.21 -0.05 -0.05 -0.04 1.64 1.71 1f0cA1 LEU 303 HG -0.06 0.05 -0.04 -0.04 1.64 1.55 1f0cA1 LEU 303 HD13 0.09 -0.03 -0.15 -0.04 0.93 0.80 1f0cA1 LEU 303 HD23 -0.18 -0.00 -0.07 -0.04 0.89 0.59 1f0cA1 VAL 304 H 0.03 0.62 -0.11 -0.55 8.24 8.22 1f0cA1 VAL 304 HA 0.11 0.13 0.34 -0.75 4.13 3.97 1f0cA1 VAL 304 HB 0.02 0.08 0.21 -0.04 2.12 2.39 1f0cA1 VAL 304 HG13 0.05 -0.02 -0.13 -0.04 0.97 0.83 1f0cA1 VAL 304 HG23 0.12 0.06 0.04 -0.04 0.95 1.13 1f0cA1 LYS 305 H 0.01 0.69 0.03 -0.55 8.42 8.60 1f0cA1 LYS 305 HA 0.02 -0.02 0.27 -0.75 4.32 3.83 1f0cA1 LYS 305 HB2 -0.00 0.14 0.06 -0.04 1.87 2.03 1f0cA1 LYS 305 HB3 0.00 -0.03 0.07 -0.04 1.79 1.79 1f0cA1 LYS 305 HG2 0.00 -0.07 0.04 -0.04 1.46 1.39 1f0cA1 LYS 305 HG3 -0.01 0.24 0.04 -0.04 1.46 1.70 1f0cA1 LYS 305 HD2 -0.02 0.00 -0.07 -0.04 1.69 1.57 1f0cA1 LYS 305 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 1f0cA1 LYS 305 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1f0cA1 LYS 305 HE3 -0.01 -0.07 -0.08 -0.04 2.99 2.78 1f0cA1 LEU 306 H 0.04 0.09 -1.17 -0.55 8.37 6.78 1f0cA1 LEU 306 HA 0.04 0.14 0.71 -0.75 4.35 4.48 1f0cA1 LEU 306 HB2 0.07 0.04 0.07 -0.04 1.64 1.78 1f0cA1 LEU 306 HB3 0.12 -0.07 0.10 -0.04 1.64 1.75 1f0cA1 LEU 306 HG 0.02 0.25 -0.06 -0.04 1.64 1.81 1f0cA1 LEU 306 HD13 0.05 -0.06 -0.16 -0.04 0.93 0.71 1f0cA1 LEU 306 HD23 0.03 0.00 -0.07 -0.04 0.89 0.81 1f0cA1 GLY 307 H 0.05 0.92 -0.13 -0.55 8.43 8.73 1f0cA1 GLY 307 HA2 0.04 -0.04 0.28 -0.51 4.01 3.78 1f0cA1 GLY 307 HA3 0.05 0.19 0.89 -0.51 4.01 4.64 1f0cA1 LEU 308 H 0.09 0.64 0.12 -0.55 8.37 8.67 1f0cA1 LEU 308 HA 0.04 0.08 0.67 -0.75 4.35 4.39 1f0cA1 LEU 308 HB2 0.15 0.12 -0.11 -0.04 1.64 1.76 1f0cA1 LEU 308 HB3 0.02 -0.14 -0.01 -0.04 1.64 1.47 1f0cA1 LEU 308 HG 0.10 0.10 -0.17 -0.04 1.64 1.62 1f0cA1 LEU 308 HD13 -0.11 -0.03 -0.11 -0.04 0.93 0.65 1f0cA1 LEU 308 HD23 0.07 0.05 -0.27 -0.04 0.89 0.69 1f0cA1 THR 309 H 0.04 0.41 -0.18 -0.55 8.28 7.99 1f0cA1 THR 309 HA 0.08 0.16 0.78 -0.75 4.39 4.65 1f0cA1 THR 309 HB 0.04 0.06 -0.08 -0.04 4.32 4.30 1f0cA1 THR 309 HG23 0.02 0.05 -0.06 -0.04 1.22 1.18 1f0cA1 GLU 310 H -0.00 0.12 -0.06 -0.55 8.60 8.11 1f0cA1 GLU 310 HA -0.01 0.24 0.70 -0.75 4.29 4.46 1f0cA1 GLU 310 HB2 -0.04 -0.01 -0.03 -0.04 2.09 1.96 1f0cA1 GLU 310 HB3 -0.05 0.04 0.16 -0.04 1.99 2.11 1f0cA1 GLU 310 HG2 -0.00 -0.08 -0.16 -0.04 2.34 2.06 1f0cA1 GLU 310 HG3 -0.01 -0.00 -0.03 -0.04 2.34 2.25 1f0cA1 VAL 311 H -0.04 0.09 -0.56 -0.55 8.24 7.18 1f0cA1 VAL 311 HA -0.14 0.20 0.97 -0.75 4.13 4.41 1f0cA1 VAL 311 HB -0.39 0.06 -0.11 -0.04 2.12 1.64 1f0cA1 VAL 311 HG13 -0.81 -0.00 -0.22 -0.04 0.97 -0.10 1f0cA1 VAL 311 HG23 -0.11 -0.01 -0.21 -0.04 0.95 0.58 1f0cA1 PHE 312 H 0.03 0.10 -0.02 -0.55 8.34 7.91 1f0cA1 PHE 312 HA 0.06 0.21 0.97 -0.75 4.62 5.11 1f0cA1 PHE 312 HB2 0.02 0.01 0.05 -0.04 3.15 3.19 1f0cA1 PHE 312 HB3 0.02 0.01 0.05 -0.04 3.06 3.09 1f0cA1 PHE 312 HD2 0.01 0.11 -0.06 -0.04 7.28 7.30 1f0cA1 PHE 312 HE2 -0.02 0.02 -0.14 -0.04 7.38 7.21 1f0cA1 PHE 312 HZ -0.04 0.02 -0.14 -0.04 7.32 7.12 1f0cA1 GLY 313 H 0.17 0.51 0.15 -0.55 8.43 8.71 1f0cA1 GLY 313 HA2 0.08 -0.03 0.25 -0.51 4.01 3.80 1f0cA1 GLY 313 HA3 0.09 0.10 0.40 -0.51 4.01 4.08 1f0cA1 SER 314 H 0.04 0.10 0.08 -0.55 8.46 8.14 1f0cA1 SER 314 HA 0.03 0.05 0.33 -0.75 4.49 4.14 1f0cA1 SER 314 HB2 0.02 0.01 0.02 -0.04 3.95 3.96 1f0cA1 SER 314 HB3 0.02 0.05 0.01 -0.04 3.93 3.96 1f0cA1 THR 315 H 0.03 0.07 -0.28 -0.55 8.28 7.55 1f0cA1 THR 315 HA 0.00 0.03 0.36 -0.75 4.39 4.03 1f0cA1 THR 315 HB -0.01 -0.05 0.11 -0.04 4.32 4.33 1f0cA1 THR 315 HG23 0.01 -0.02 0.02 -0.04 1.22 1.19 1f0cA1 GLY 316 H 0.06 0.64 -0.59 -0.55 8.43 7.99 1f0cA1 GLY 316 HA2 -0.08 0.10 0.38 -0.51 4.01 3.90 1f0cA1 GLY 316 HA3 0.20 -0.05 0.13 -0.51 4.01 3.79 1f0cA1 ASP 317 H -0.42 0.17 0.26 -0.55 8.40 7.86 1f0cA1 ASP 317 HA -0.10 0.20 0.94 -0.75 4.63 4.91 1f0cA1 ASP 317 HB2 -0.12 0.08 0.13 -0.04 2.71 2.77 1f0cA1 ASP 317 HB3 -0.22 -0.03 0.41 -0.04 2.70 2.81 1f0cA1 TYR 318 H 0.06 0.29 0.05 -0.55 8.29 8.15 1f0cA1 TYR 318 HA -0.06 0.29 1.10 -0.75 4.56 5.13 1f0cA1 TYR 318 HB2 -0.06 -0.01 0.07 -0.04 3.06 3.02 1f0cA1 TYR 318 HB3 -0.11 0.00 0.10 -0.04 2.98 2.93 1f0cA1 TYR 318 HD2 -0.05 0.14 -0.37 -0.04 7.15 6.83 1f0cA1 TYR 318 HE2 -0.06 0.04 -0.09 -0.04 6.85 6.70 1f0cA1 SER 319 H -0.04 0.11 -0.03 -0.55 8.46 7.95 1f0cA1 SER 319 HA -0.00 0.37 0.72 -0.75 4.49 4.82 1f0cA1 SER 319 HB2 -0.03 -0.06 0.06 -0.04 3.95 3.88 1f0cA1 SER 319 HB3 -0.02 0.05 0.19 -0.04 3.93 4.12 1f0cA1 ASN 320 H -0.01 0.30 -0.36 -0.55 8.53 7.92 1f0cA1 ASN 320 HA 0.01 0.10 0.69 -0.75 4.76 4.81 1f0cA1 ASN 320 HB2 -0.01 0.11 -0.45 -0.04 2.88 2.48 1f0cA1 ASN 320 HB3 0.03 0.08 0.08 -0.04 2.79 2.93 1f0cA1 ASN 320 HD21 -0.03 -0.10 -0.02 -0.04 7.03 6.83 1f0cA1 ASN 320 HD22 -0.05 0.27 -0.06 -0.04 7.74 7.87 1f0cA1 MET 321 H -0.04 0.18 -0.38 -0.55 8.47 7.68 1f0cA1 MET 321 HA -0.42 0.10 0.89 -0.75 4.52 4.34 1f0cA1 MET 321 HB2 -0.45 -0.05 0.02 -0.04 2.15 1.63 1f0cA1 MET 321 HB3 -0.15 0.22 0.21 -0.04 2.03 2.27 1f0cA1 MET 321 HG2 -0.29 -0.03 -0.34 -0.04 2.63 1.93 1f0cA1 MET 321 HG3 -1.71 -0.01 -0.08 -0.04 2.56 0.72 1f0cA1 MET 321 HE3 -0.23 0.01 -0.12 -0.04 2.10 1.71 1f0cA1 CYS 322 H -0.05 0.45 0.26 -0.55 8.50 8.61 1f0cA1 CYS 322 HA -0.06 0.17 0.91 -0.75 4.58 4.85 1f0cA1 CYS 322 HB2 -0.03 0.01 -0.00 -0.04 2.97 2.90 1f0cA1 CYS 322 HB3 -0.05 0.09 -0.21 -0.04 2.97 2.77 1f0cA1 ASN 324 H -0.10 0.15 0.23 -0.55 8.53 8.26 1f0cA1 ASN 324 HA -0.03 0.11 0.59 -0.75 4.76 4.68 1f0cA1 ASN 324 HB2 -0.07 -0.13 0.29 -0.04 2.88 2.92 1f0cA1 ASN 324 HB3 -0.04 -0.00 0.06 -0.04 2.79 2.77 1f0cA1 ASN 324 HD21 -0.03 0.00 -0.02 -0.04 7.03 6.94 1f0cA1 ASN 324 HD22 -0.03 -0.03 0.03 -0.04 7.74 7.66 1f0cA1 SER 325 H -0.06 -0.04 0.13 -0.55 8.46 7.95 1f0cA1 SER 325 HA -0.02 0.06 0.34 -0.75 4.49 4.11 1f0cA1 SER 325 HB2 -0.03 -0.07 0.18 -0.04 3.95 3.99 1f0cA1 SER 325 HB3 -0.04 0.01 0.18 -0.04 3.93 4.04 1f0cA1 ASP 326 H -0.01 0.07 0.09 -0.55 8.40 8.00 1f0cA1 ASP 326 HA 0.01 0.18 0.79 -0.75 4.63 4.85 1f0cA1 ASP 326 HB2 -0.00 0.01 0.04 -0.04 2.71 2.72 1f0cA1 ASP 326 HB3 0.00 -0.12 0.14 -0.04 2.70 2.68 1f0cA1 VAL 327 H 0.04 0.16 0.10 -0.55 8.24 7.98 1f0cA1 VAL 327 HA 0.00 0.62 1.19 -0.75 4.13 5.19 1f0cA1 VAL 327 HB -0.03 -0.02 -0.00 -0.04 2.12 2.02 1f0cA1 VAL 327 HG13 -0.01 0.01 -0.23 -0.04 0.97 0.70 1f0cA1 VAL 327 HG23 -0.00 -0.02 -0.15 -0.04 0.95 0.73 1f0cA1 SER 328 H -0.01 0.79 0.32 -0.55 8.46 9.02 1f0cA1 SER 328 HA 0.09 0.26 0.71 -0.75 4.49 4.80 1f0cA1 SER 328 HB2 0.02 -0.10 -0.13 -0.04 3.95 3.71 1f0cA1 SER 328 HB3 0.06 -0.14 -0.26 -0.04 3.93 3.54 1f0cA1 VAL 329 H 0.05 0.33 0.10 -0.55 8.24 8.17 1f0cA1 VAL 329 HA -0.03 0.19 0.91 -0.75 4.13 4.44 1f0cA1 VAL 329 HB -0.01 0.17 0.24 -0.04 2.12 2.47 1f0cA1 VAL 329 HG13 0.18 -0.03 -0.13 -0.04 0.97 0.95 1f0cA1 VAL 329 HG23 -0.42 0.01 -0.14 -0.04 0.95 0.37 1f0cA1 ASP 330 H 0.02 0.51 0.30 -0.55 8.40 8.69 1f0cA1 ASP 330 HA 0.09 0.15 0.96 -0.75 4.63 5.07 1f0cA1 ASP 330 HB2 -0.00 0.04 0.09 -0.04 2.71 2.80 1f0cA1 ASP 330 HB3 0.01 0.02 0.18 -0.04 2.70 2.88 1f0cA1 ALA 331 H 0.08 0.22 -0.05 -0.55 8.40 8.12 1f0cA1 ALA 331 HA -0.07 0.02 0.42 -0.75 4.34 3.96 1f0cA1 ALA 331 HB3 -0.02 0.07 0.04 -0.04 1.41 1.45 1f0cA1 MET 332 H -0.09 0.12 0.12 -0.55 8.47 8.08 1f0cA1 MET 332 HA 0.03 0.50 0.98 -0.75 4.52 5.28 1f0cA1 MET 332 HB2 0.14 0.07 -0.10 -0.04 2.15 2.22 1f0cA1 MET 332 HB3 -0.15 -0.17 0.05 -0.04 2.03 1.72 1f0cA1 MET 332 HG2 0.01 -0.10 -0.14 -0.04 2.63 2.36 1f0cA1 MET 332 HG3 0.06 0.17 -0.13 -0.04 2.56 2.61 1f0cA1 MET 332 HE3 0.01 0.00 -0.10 -0.04 2.10 1.98 1f0cA1 ILE 333 H 0.04 0.42 0.32 -0.55 8.25 8.47 1f0cA1 ILE 333 HA 0.06 0.31 1.07 -0.75 4.18 4.87 1f0cA1 ILE 333 HB 0.02 -0.10 0.07 -0.04 1.89 1.84 1f0cA1 ILE 333 HG12 0.02 0.06 -0.01 -0.04 1.49 1.52 1f0cA1 ILE 333 HG13 0.07 0.03 -0.07 -0.04 1.21 1.19 1f0cA1 ILE 333 HG23 0.04 0.03 0.00 -0.04 0.93 0.96 1f0cA1 ILE 333 HD13 0.02 0.12 -0.09 -0.04 0.88 0.90 1f0cA1 HIS 334 H 0.20 0.57 0.40 -0.55 8.41 9.04 1f0cA1 HIS 334 HA 0.08 0.26 0.98 -0.75 4.63 5.20 1f0cA1 HIS 334 HB2 0.07 -0.05 -0.07 -0.04 3.26 3.17 1f0cA1 HIS 334 HB3 0.22 -0.05 0.13 -0.04 3.20 3.45 1f0cA1 HIS 334 HD2 0.01 0.06 -0.10 -0.04 6.97 6.89 1f0cA1 HIS 334 HE1 0.02 -0.00 -0.08 -0.04 7.75 7.65 1f0cA1 LYS 335 H -0.07 0.63 0.43 -0.55 8.42 8.85 1f0cA1 LYS 335 HA 0.03 0.33 1.11 -0.75 4.32 5.04 1f0cA1 LYS 335 HB2 0.02 -0.08 0.16 -0.04 1.87 1.93 1f0cA1 LYS 335 HB3 0.03 0.10 0.12 -0.04 1.79 2.00 1f0cA1 LYS 335 HG2 0.00 0.05 0.20 -0.04 1.46 1.67 1f0cA1 LYS 335 HG3 0.03 -0.16 -0.18 -0.04 1.46 1.12 1f0cA1 LYS 335 HD2 0.02 -0.07 0.03 -0.04 1.69 1.63 1f0cA1 LYS 335 HD3 0.02 0.05 -0.02 -0.04 1.68 1.69 1f0cA1 LYS 335 HE2 -0.00 -0.09 -0.00 -0.04 2.99 2.86 1f0cA1 LYS 335 HE3 0.01 0.00 0.04 -0.04 2.99 3.00 1f0cA1 THR 336 H 0.10 0.63 0.46 -0.55 8.28 8.93 1f0cA1 THR 336 HA 0.12 0.23 1.16 -0.75 4.39 5.14 1f0cA1 THR 336 HB 0.43 0.01 0.02 -0.04 4.32 4.73 1f0cA1 THR 336 HG23 -0.10 -0.04 -0.23 -0.04 1.22 0.81 1f0cA1 TYR 337 H 0.43 0.60 0.43 -0.55 8.29 9.20 1f0cA1 TYR 337 HA 0.10 0.29 1.05 -0.75 4.56 5.24 1f0cA1 TYR 337 HB2 0.08 0.13 -0.07 -0.04 3.06 3.16 1f0cA1 TYR 337 HB3 0.11 -0.10 0.01 -0.04 2.98 2.96 1f0cA1 TYR 337 HD2 0.05 -0.05 -0.21 -0.04 7.15 6.90 1f0cA1 TYR 337 HE2 0.03 -0.02 -0.11 -0.04 6.85 6.71 1f0cA1 ILE 338 H -0.71 0.58 0.42 -0.55 8.25 8.00 1f0cA1 ILE 338 HA -0.19 0.34 0.98 -0.75 4.18 4.55 1f0cA1 ILE 338 HB -1.43 -0.02 -0.10 -0.04 1.89 0.29 1f0cA1 ILE 338 HG12 -0.46 0.00 -0.26 -0.04 1.49 0.73 1f0cA1 ILE 338 HG13 -0.25 0.04 -0.02 -0.04 1.21 0.94 1f0cA1 ILE 338 HG23 -0.60 0.00 -0.09 -0.04 0.93 0.20 1f0cA1 ILE 338 HD13 -0.32 -0.01 -0.12 -0.04 0.88 0.39 1f0cA1 ASP 339 H -0.18 0.61 0.38 -0.55 8.40 8.67 1f0cA1 ASP 339 HA -0.33 0.26 1.02 -0.75 4.63 4.83 1f0cA1 ASP 339 HB2 -0.06 0.02 0.01 -0.04 2.71 2.65 1f0cA1 ASP 339 HB3 0.15 -0.01 0.19 -0.04 2.70 2.98 1f0cA1 VAL 340 H -0.48 0.79 0.34 -0.55 8.24 8.35 1f0cA1 VAL 340 HA -0.14 0.16 1.07 -0.75 4.13 4.46 1f0cA1 VAL 340 HB -1.09 -0.08 0.24 -0.04 2.12 1.16 1f0cA1 VAL 340 HG13 0.11 0.01 -0.08 -0.04 0.97 0.98 1f0cA1 VAL 340 HG23 -0.49 -0.02 -0.13 -0.04 0.95 0.27 1f0cA1 ASN 341 H -0.04 0.73 0.33 -0.55 8.53 9.00 1f0cA1 ASN 341 HA -0.09 0.18 0.83 -0.75 4.76 4.92 1f0cA1 ASN 341 HB2 -0.12 -0.11 0.20 -0.04 2.88 2.80 1f0cA1 ASN 341 HB3 -0.19 0.09 -0.09 -0.04 2.79 2.56 1f0cA1 ASN 341 HD21 -1.86 0.01 -0.13 -0.04 7.03 5.00 1f0cA1 ASN 341 HD22 -0.40 0.02 -0.18 -0.04 7.74 7.14 1f0cA1 GLU 342 H 0.00 0.14 0.14 -0.55 8.60 8.34 1f0cA1 GLU 342 HA 0.21 0.19 0.43 -0.75 4.29 4.37 1f0cA1 GLU 342 HB2 0.23 0.31 0.09 -0.04 2.09 2.67 1f0cA1 GLU 342 HB3 0.09 0.00 -0.02 -0.04 1.99 2.02 1f0cA1 GLU 342 HG2 0.08 -0.02 0.07 -0.04 2.34 2.43 1f0cA1 GLU 342 HG3 0.08 -0.06 -0.08 -0.04 2.34 2.24 1f0cA1 GLU 343 H 0.06 -0.04 -0.25 -0.55 8.60 7.82 1f0cA1 GLU 343 HA 0.29 0.18 0.71 -0.75 4.29 4.72 1f0cA1 GLU 343 HB2 0.12 -0.04 0.06 -0.04 2.09 2.19 1f0cA1 GLU 343 HB3 0.07 -0.02 0.07 -0.04 1.99 2.07 1f0cA1 GLU 343 HG2 0.24 -0.00 -0.02 -0.04 2.34 2.52 1f0cA1 GLU 343 HG3 0.30 0.01 -0.12 -0.04 2.34 2.49 1f0cA1 TYR 344 H -0.27 0.06 0.04 -0.55 8.29 7.58 1f0cA1 TYR 344 HA -0.34 0.11 0.79 -0.75 4.56 4.36 1f0cA1 TYR 344 HB2 -0.17 0.18 -0.06 -0.04 3.06 2.97 1f0cA1 TYR 344 HB3 -0.04 -0.00 -0.31 -0.04 2.98 2.58 1f0cA1 TYR 344 HD2 -0.04 0.01 -0.44 -0.04 7.15 6.64 1f0cA1 TYR 344 HE2 0.02 0.01 -0.11 -0.04 6.85 6.72 1f0cA1 THR 345 H -0.11 0.60 0.34 -0.55 8.28 8.56 1f0cA1 THR 345 HA -0.07 0.31 1.19 -0.75 4.39 5.06 1f0cA1 THR 345 HB -0.21 -0.03 0.07 -0.04 4.32 4.11 1f0cA1 THR 345 HG23 0.00 -0.01 -0.22 -0.04 1.22 0.96 1f0cA1 GLU 346 H 0.07 0.74 0.41 -0.55 8.60 9.27 1f0cA1 GLU 346 HA -0.01 0.26 1.13 -0.75 4.29 4.92 1f0cA1 GLU 346 HB2 0.26 -0.06 -0.04 -0.04 2.09 2.21 1f0cA1 GLU 346 HB3 0.31 -0.07 0.14 -0.04 1.99 2.33 1f0cA1 GLU 346 HG2 0.14 0.00 -0.21 -0.04 2.34 2.23 1f0cA1 GLU 346 HG3 -0.11 0.12 0.16 -0.04 2.34 2.46 1f0cA1 ALA 347 H 0.02 0.76 0.40 -0.55 8.40 9.03 1f0cA1 ALA 347 HA 0.29 0.27 1.02 -0.75 4.34 5.17 1f0cA1 ALA 347 HB3 0.25 -0.03 -0.01 -0.04 1.41 1.58 1f0cA1 ALA 348 H 0.37 0.71 0.46 -0.55 8.40 9.40 1f0cA1 ALA 348 HA 0.19 0.18 0.81 -0.75 4.34 4.76 1f0cA1 ALA 348 HB3 0.22 0.02 0.01 -0.04 1.41 1.62 1f0cA1 ALA 349 H 0.15 0.62 0.43 -0.55 8.40 9.06 1f0cA1 ALA 349 HA 0.02 0.31 0.88 -0.75 4.34 4.80 1f0cA1 ALA 349 HB3 -0.06 -0.02 -0.02 -0.04 1.41 1.27 1f0cA1 ALA 350 H -0.08 0.62 0.45 -0.55 8.40 8.84 1f0cA1 ALA 350 HA 0.08 0.27 0.96 -0.75 4.34 4.89 1f0cA1 ALA 350 HB3 0.06 -0.00 0.09 -0.04 1.41 1.52 1f0cA1 THR 351 H 0.10 0.61 0.43 -0.55 8.28 8.87 1f0cA1 THR 351 HA 0.18 0.31 1.18 -0.75 4.39 5.30 1f0cA1 THR 351 HB 0.12 0.02 0.03 -0.04 4.32 4.44 1f0cA1 THR 351 HG23 0.09 0.01 -0.07 -0.04 1.22 1.21 1f0cA1 CYS 352 H 0.09 0.64 0.34 -0.55 8.50 9.02 1f0cA1 CYS 352 HA 0.07 0.42 1.19 -0.75 4.58 5.50 1f0cA1 CYS 352 HB2 0.05 0.03 -0.19 -0.04 2.97 2.82 1f0cA1 CYS 352 HB3 0.04 -0.07 0.05 -0.04 2.97 2.95 1f0cA1 ALA 353 H 0.06 0.60 0.36 -0.55 8.40 8.87 1f0cA1 ALA 353 HA 0.06 0.30 1.14 -0.75 4.34 5.08 1f0cA1 ALA 353 HB3 0.07 -0.01 0.09 -0.04 1.41 1.52 1f0cA1 LEU 354 H 0.02 0.45 0.23 -0.55 8.37 8.53 1f0cA1 LEU 354 HA -0.04 0.28 1.10 -0.75 4.35 4.94 1f0cA1 LEU 354 HB2 -0.05 0.02 -0.03 -0.04 1.64 1.53 1f0cA1 LEU 354 HB3 -0.03 -0.06 0.13 -0.04 1.64 1.64 1f0cA1 LEU 354 HG -0.17 0.09 -0.08 -0.04 1.64 1.44 1f0cA1 LEU 354 HD13 -0.12 -0.01 -0.05 -0.04 0.93 0.71 1f0cA1 LEU 354 HD23 -0.08 -0.03 -0.33 -0.04 0.89 0.41 1f0cA1 VAL 355 H -0.05 0.85 0.38 -0.55 8.24 8.87 1f0cA1 VAL 355 HA -0.08 0.14 0.91 -0.75 4.13 4.35 1f0cA1 VAL 355 HB -0.04 -0.11 0.21 -0.04 2.12 2.14 1f0cA1 VAL 355 HG13 -0.14 0.01 -0.24 -0.04 0.97 0.56 1f0cA1 VAL 355 HG23 -0.16 0.02 -0.13 -0.04 0.95 0.63 1f0cA1 ALA 356 H -0.04 1.01 0.50 -0.55 8.40 9.32 1f0cA1 ALA 356 HA -0.05 0.03 1.10 -0.75 4.34 4.67 1f0cA1 ALA 356 HB3 -0.04 -0.05 -0.03 -0.04 1.41 1.25 1f0cA1 ASP 357 H -0.02 0.20 0.22 -0.55 8.40 8.24 1f0cA1 ASP 357 HA -0.01 -0.18 0.49 -0.75 4.63 4.17 1f0cA1 ASP 357 HB2 0.00 -0.09 -0.03 -0.04 2.71 2.55 1f0cA1 ASP 357 HB3 0.00 0.10 0.28 -0.04 2.70 3.04 1f0cA1 CYS 358 H -0.01 -0.42 0.22 -0.55 8.50 7.74 1f0cA1 CYS 358 HA -0.02 0.19 0.45 -0.75 4.58 4.44 1f0cA1 CYS 358 HB2 -0.01 -0.01 -0.27 -0.04 2.97 2.63 1f0cA1 CYS 358 HB3 -0.03 -0.01 -0.04 -0.04 2.97 2.86 1f0cA1 ALA 359 H -0.01 -0.15 0.12 -0.55 8.40 7.82 1f0cA1 ALA 359 HA -0.01 0.18 0.33 -0.75 4.34 4.09 1f0cA1 ALA 359 HB3 -0.01 0.07 -0.05 -0.04 1.41 1.38