============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 4 1.000 -12.593 13.859 74.933 -99.200 -91.000 HIS 15 0.900 -6.021 13.609 83.064 -99.200 -91.000 PHE 22 1.000 7.368 19.602 77.582 -99.200 -91.000 HIS 25 0.900 12.548 8.387 72.058 -99.200 -91.000 PHE 37 1.000 6.761 19.220 70.789 -99.200 -91.000 HIS 46 0.900 -4.370 18.501 85.235 -99.200 -91.000 PHE 66 1.000 30.977 27.577 65.069 -99.200 -91.000 PHE 78 1.000 4.477 32.989 64.048 -99.200 -91.000 PHE 86 1.000 -9.799 22.263 76.430 -99.200 -91.000 HIS 95 0.900 8.205 23.273 62.312 -99.200 -91.000 PHE 103 1.000 14.494 20.421 62.457 -99.200 -91.000 TYR 104 0.840 12.438 24.314 51.927 -99.200 -91.000 PHE 115 1.000 18.227 18.225 65.151 -99.200 -91.000 TYR 137 0.840 11.433 16.273 72.212 -99.200 -91.000 TRP 144 1.040 12.654 10.412 58.105 -99.200 -91.000 TRP6 144 1.020 13.063 12.692 57.635 -99.200 -91.000 HIS 146 0.900 9.897 5.086 65.265 -99.200 -91.000 PHE 148 1.000 4.833 11.064 69.768 -99.200 -91.000 PHE 149 1.000 1.928 2.225 69.482 -99.200 -91.000 PHE 158 1.000 -15.844 6.990 84.046 -99.200 -91.000 PHE 159 1.000 -15.179 11.198 75.529 -99.200 -91.000 TYR 163 0.840 -1.399 10.513 81.059 -99.200 -91.000 PHE 166 1.000 3.001 11.875 77.496 -99.200 -91.000 HIS 167 0.900 7.210 9.279 77.876 -99.200 -91.000 PHE 170 1.000 2.239 3.327 64.727 -99.200 -91.000 TYR 177 0.840 12.894 10.958 48.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n9pA1 ARG 43 HA -0.02 -0.09 0.16 -0.75 4.34 3.63 1n9pA1 ARG 43 HB2 0.02 -0.05 0.06 -0.04 1.90 1.89 1n9pA1 ARG 43 HB3 0.01 -0.04 0.04 -0.04 1.80 1.78 1n9pA1 ARG 43 HG2 0.04 -0.05 -0.04 -0.04 1.67 1.57 1n9pA1 ARG 43 HG3 0.07 0.12 -0.33 -0.04 1.67 1.49 1n9pA1 ARG 43 HD2 0.09 0.02 -0.03 -0.04 3.22 3.26 1n9pA1 ARG 43 HD3 0.05 -0.04 -0.02 -0.04 3.22 3.17 1n9pA1 GLN 44 H -0.07 0.01 0.07 -0.55 8.47 7.93 1n9pA1 GLN 44 HA -0.06 0.05 0.48 -0.75 4.36 4.08 1n9pA1 GLN 44 HB2 -0.40 -0.07 0.03 -0.04 2.15 1.68 1n9pA1 GLN 44 HB3 -0.47 0.13 -0.04 -0.04 2.02 1.60 1n9pA1 GLN 44 HG2 -0.21 -0.08 0.06 -0.04 2.40 2.14 1n9pA1 GLN 44 HG3 -0.39 -0.14 0.02 -0.04 2.39 1.83 1n9pA1 GLN 44 HE21 -0.17 0.02 -0.00 -0.04 6.97 6.77 1n9pA1 GLN 44 HE22 -0.17 -0.08 0.00 -0.04 7.69 7.39 1n9pA1 ARG 45 H 0.09 0.16 0.18 -0.55 8.46 8.34 1n9pA1 ARG 45 HA 0.26 0.16 0.86 -0.75 4.34 4.86 1n9pA1 ARG 45 HB2 0.12 -0.02 0.05 -0.04 1.90 2.02 1n9pA1 ARG 45 HB3 0.10 0.10 -0.05 -0.04 1.80 1.91 1n9pA1 ARG 45 HG2 0.07 -0.04 0.06 -0.04 1.67 1.71 1n9pA1 ARG 45 HG3 0.09 -0.04 -0.42 -0.04 1.67 1.27 1n9pA1 ARG 45 HD2 0.04 0.06 0.00 -0.04 3.22 3.29 1n9pA1 ARG 45 HD3 0.04 -0.16 0.00 -0.04 3.22 3.06 1n9pA1 PHE 46 H 0.25 0.15 0.12 -0.55 8.34 8.31 1n9pA1 PHE 46 HA 0.06 0.16 0.57 -0.75 4.62 4.66 1n9pA1 PHE 46 HB2 -0.12 -0.02 0.13 -0.04 3.15 3.09 1n9pA1 PHE 46 HB3 -0.03 0.03 -0.06 -0.04 3.06 2.96 1n9pA1 PHE 46 HD2 -0.41 -0.01 -0.05 -0.04 7.28 6.78 1n9pA1 PHE 46 HE2 -0.51 0.01 -0.10 -0.04 7.38 6.74 1n9pA1 PHE 46 HZ -0.28 -0.02 -0.09 -0.04 7.32 6.89 1n9pA1 VAL 47 H 0.18 0.11 -0.07 -0.55 8.24 7.92 1n9pA1 VAL 47 HA 0.16 0.27 0.89 -0.75 4.13 4.71 1n9pA1 VAL 47 HB 0.11 -0.06 0.02 -0.04 2.12 2.16 1n9pA1 VAL 47 HG13 0.07 0.09 -0.24 -0.04 0.97 0.85 1n9pA1 VAL 47 HG23 0.31 -0.01 -0.23 -0.04 0.95 0.98 1n9pA1 ASP 48 H 0.09 0.79 0.15 -0.55 8.40 8.89 1n9pA1 ASP 48 HA 0.05 0.11 0.50 -0.75 4.63 4.54 1n9pA1 ASP 48 HB2 0.05 -0.01 0.13 -0.04 2.71 2.85 1n9pA1 ASP 48 HB3 0.04 -0.17 0.11 -0.04 2.70 2.64 1n9pA1 LYS 49 H 0.03 0.15 0.17 -0.55 8.42 8.21 1n9pA1 LYS 49 HA 0.02 0.15 0.37 -0.75 4.32 4.11 1n9pA1 LYS 49 HB2 0.02 -0.04 0.10 -0.04 1.87 1.91 1n9pA1 LYS 49 HB3 0.01 0.04 0.07 -0.04 1.79 1.87 1n9pA1 LYS 49 HG2 0.02 -0.03 0.13 -0.04 1.46 1.54 1n9pA1 LYS 49 HG3 0.01 0.01 0.06 -0.04 1.46 1.50 1n9pA1 LYS 49 HD2 0.02 0.04 0.02 -0.04 1.69 1.73 1n9pA1 LYS 49 HD3 0.02 0.03 0.03 -0.04 1.68 1.71 1n9pA1 LYS 49 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1n9pA1 LYS 49 HE3 0.01 -0.00 0.05 -0.04 2.99 3.00 1n9pA1 ASN 50 H 0.03 -0.00 -0.25 -0.55 8.53 7.75 1n9pA1 ASN 50 HA 0.01 0.20 0.60 -0.75 4.76 4.83 1n9pA1 ASN 50 HB2 0.02 0.06 0.13 -0.04 2.88 3.04 1n9pA1 ASN 50 HB3 0.02 -0.03 0.05 -0.04 2.79 2.78 1n9pA1 ASN 50 HD21 0.03 0.02 -0.03 -0.04 7.03 7.00 1n9pA1 ASN 50 HD22 0.02 0.03 -0.00 -0.04 7.74 7.74 1n9pA1 GLY 51 H 0.03 0.49 -0.55 -0.55 8.43 7.85 1n9pA1 GLY 51 HA2 0.03 0.07 0.20 -0.51 4.01 3.80 1n9pA1 GLY 51 HA3 0.03 0.17 0.61 -0.51 4.01 4.32 1n9pA1 ARG 52 H 0.05 -0.07 -0.25 -0.55 8.46 7.64 1n9pA1 ARG 52 HA 0.08 0.12 0.52 -0.75 4.34 4.31 1n9pA1 ARG 52 HB2 0.05 -0.16 0.07 -0.04 1.90 1.82 1n9pA1 ARG 52 HB3 0.06 0.10 -0.10 -0.04 1.80 1.82 1n9pA1 ARG 52 HG2 0.04 0.02 -0.05 -0.04 1.67 1.64 1n9pA1 ARG 52 HG3 0.04 -0.03 -0.02 -0.04 1.67 1.62 1n9pA1 ARG 52 HD2 0.05 0.07 0.02 -0.04 3.22 3.32 1n9pA1 ARG 52 HD3 0.06 0.04 0.05 -0.04 3.22 3.33 1n9pA1 CYS 53 H 0.12 0.15 0.24 -0.55 8.50 8.46 1n9pA1 CYS 53 HA 0.18 0.20 0.84 -0.75 4.58 5.04 1n9pA1 CYS 53 HB2 0.14 -0.03 0.19 -0.04 2.97 3.23 1n9pA1 CYS 53 HB3 0.16 0.06 0.11 -0.04 2.97 3.27 1n9pA1 ASN 54 H 0.14 0.91 0.30 -0.55 8.53 9.33 1n9pA1 ASN 54 HA 0.08 0.13 0.80 -0.75 4.76 5.02 1n9pA1 ASN 54 HB2 0.11 0.14 0.30 -0.04 2.88 3.39 1n9pA1 ASN 54 HB3 0.06 -0.07 0.20 -0.04 2.79 2.94 1n9pA1 ASN 54 HD21 0.06 -0.18 -0.17 -0.04 7.03 6.70 1n9pA1 ASN 54 HD22 0.10 0.68 0.01 -0.04 7.74 8.48 1n9pA1 VAL 55 H 0.05 0.27 -0.21 -0.55 8.24 7.80 1n9pA1 VAL 55 HA 0.03 0.30 1.09 -0.75 4.13 4.79 1n9pA1 VAL 55 HB -0.10 0.01 0.09 -0.04 2.12 2.07 1n9pA1 VAL 55 HG13 -0.13 -0.00 -0.13 -0.04 0.97 0.67 1n9pA1 VAL 55 HG23 0.21 0.02 -0.13 -0.04 0.95 1.01 1n9pA1 GLN 56 H -0.03 0.74 0.28 -0.55 8.47 8.91 1n9pA1 GLN 56 HA -0.10 0.11 0.85 -0.75 4.36 4.45 1n9pA1 GLN 56 HB2 -0.07 -0.02 0.07 -0.04 2.15 2.08 1n9pA1 GLN 56 HB3 -0.17 0.02 0.02 -0.04 2.02 1.85 1n9pA1 GLN 56 HG2 0.01 0.00 -0.21 -0.04 2.40 2.17 1n9pA1 GLN 56 HG3 -0.68 -0.04 -0.07 -0.04 2.39 1.56 1n9pA1 GLN 56 HE21 -0.07 -0.02 -0.02 -0.04 6.97 6.81 1n9pA1 GLN 56 HE22 0.08 0.00 -0.11 -0.04 7.69 7.62 1n9pA1 HIS 57 H -0.00 0.18 0.02 -0.55 8.41 8.06 1n9pA1 HIS 57 HA 0.22 0.14 0.42 -0.75 4.63 4.66 1n9pA1 HIS 57 HB2 0.05 0.00 0.10 -0.04 3.26 3.37 1n9pA1 HIS 57 HB3 0.20 0.01 0.07 -0.04 3.20 3.44 1n9pA1 HIS 57 HD2 -0.01 -0.01 0.02 -0.04 6.97 6.93 1n9pA1 HIS 57 HE1 0.18 0.12 -0.15 -0.04 7.75 7.86 1n9pA1 GLU 63 HA -0.03 -0.06 0.20 -0.75 4.29 3.65 1n9pA1 GLU 63 HB2 -0.04 0.05 -0.01 -0.04 2.09 2.05 1n9pA1 GLU 63 HB3 -0.03 -0.18 0.08 -0.04 1.99 1.82 1n9pA1 GLU 63 HG2 -0.02 0.03 0.04 -0.04 2.34 2.35 1n9pA1 GLU 63 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 1n9pA1 ARG 190 H -0.03 0.04 0.11 -0.55 8.46 8.02 1n9pA1 ARG 190 HA -0.05 0.23 0.71 -0.75 4.34 4.48 1n9pA1 ARG 190 HB2 -0.02 -0.03 0.06 -0.04 1.90 1.87 1n9pA1 ARG 190 HB3 -0.03 -0.01 0.03 -0.04 1.80 1.75 1n9pA1 ARG 190 HG2 -0.03 0.10 -0.12 -0.04 1.67 1.57 1n9pA1 ARG 190 HG3 -0.03 -0.02 -0.04 -0.04 1.67 1.54 1n9pA1 ARG 190 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.13 1n9pA1 ARG 190 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.15 1n9pA1 ALA 191 H -0.03 0.02 0.00 -0.55 8.40 7.85 1n9pA1 ALA 191 HA -0.02 0.01 0.41 -0.75 4.34 3.99 1n9pA1 ALA 191 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1n9pA1 GLU 192 H -0.02 0.12 0.24 -0.55 8.60 8.39 1n9pA1 GLU 192 HA -0.06 -0.02 0.54 -0.75 4.29 3.99 1n9pA1 GLU 192 HB2 -0.01 0.02 0.29 -0.04 2.09 2.36 1n9pA1 GLU 192 HB3 -0.03 0.04 0.16 -0.04 1.99 2.12 1n9pA1 GLU 192 HG2 -0.03 0.08 0.22 -0.04 2.34 2.57 1n9pA1 GLU 192 HG3 -0.02 0.02 0.12 -0.04 2.34 2.42 1n9pA1 THR 193 H -0.05 0.27 0.34 -0.55 8.28 8.29 1n9pA1 THR 193 HA 0.06 0.28 0.98 -0.75 4.39 4.96 1n9pA1 THR 193 HB 0.07 0.02 0.13 -0.04 4.32 4.50 1n9pA1 THR 193 HG23 0.01 -0.02 -0.32 -0.04 1.22 0.85 1n9pA1 LEU 194 H -0.14 -0.00 0.09 -0.55 8.37 7.78 1n9pA1 LEU 194 HA -0.51 0.28 0.67 -0.75 4.35 4.04 1n9pA1 LEU 194 HB2 -0.41 0.00 0.13 -0.04 1.64 1.31 1n9pA1 LEU 194 HB3 -0.72 -0.02 0.10 -0.04 1.64 0.95 1n9pA1 LEU 194 HG -0.14 -0.07 -0.22 -0.04 1.64 1.16 1n9pA1 LEU 194 HD13 -0.36 -0.01 -0.00 -0.04 0.93 0.52 1n9pA1 LEU 194 HD23 -0.11 0.04 -0.02 -0.04 0.89 0.76 1n9pA1 PHE 196 HA 0.34 0.10 0.39 -0.75 4.62 4.70 1n9pA1 PHE 196 HB2 0.12 -0.04 -0.04 -0.04 3.15 3.15 1n9pA1 PHE 196 HB3 0.21 0.10 -0.05 -0.04 3.06 3.28 1n9pA1 PHE 196 HD2 0.15 0.08 -0.10 -0.04 7.28 7.36 1n9pA1 PHE 196 HE2 0.08 -0.03 -0.29 -0.04 7.38 7.10 1n9pA1 PHE 196 HZ 0.04 0.01 -0.29 -0.04 7.32 7.04 1n9pA1 SER 197 H 0.42 0.43 0.20 -0.55 8.46 8.96 1n9pA1 SER 197 HA 0.46 0.01 0.42 -0.75 4.49 4.62 1n9pA1 SER 197 HB2 0.46 -0.03 0.17 -0.04 3.95 4.51 1n9pA1 SER 197 HB3 -0.23 0.03 0.16 -0.04 3.93 3.86 1n9pA1 GLU 198 H 0.76 0.06 0.20 -0.55 8.60 9.07 1n9pA1 GLU 198 HA 0.09 0.09 0.47 -0.75 4.29 4.18 1n9pA1 GLU 198 HB2 -0.33 -0.00 0.18 -0.04 2.09 1.89 1n9pA1 GLU 198 HB3 -0.27 0.00 0.15 -0.04 1.99 1.84 1n9pA1 GLU 198 HG2 -0.51 0.02 -0.04 -0.04 2.34 1.77 1n9pA1 GLU 198 HG3 -0.19 -0.02 0.10 -0.04 2.34 2.19 1n9pA1 HIS 199 H 0.28 0.06 -0.08 -0.55 8.41 8.12 1n9pA1 HIS 199 HA 0.29 0.26 1.05 -0.75 4.63 5.48 1n9pA1 HIS 199 HB2 0.00 -0.06 -0.06 -0.04 3.26 3.11 1n9pA1 HIS 199 HB3 -0.01 0.17 0.11 -0.04 3.20 3.42 1n9pA1 HIS 199 HD2 0.08 0.02 0.06 -0.04 6.97 7.08 1n9pA1 HIS 199 HE1 0.03 -0.05 -0.03 -0.04 7.75 7.66 1n9pA1 ALA 200 H 0.02 0.63 0.42 -0.55 8.40 8.92 1n9pA1 ALA 200 HA 0.04 0.17 0.82 -0.75 4.34 4.61 1n9pA1 ALA 200 HB3 -0.42 -0.01 0.04 -0.04 1.41 0.98 1n9pA1 VAL 201 H 0.05 0.30 0.24 -0.55 8.24 8.28 1n9pA1 VAL 201 HA -0.11 0.12 0.85 -0.75 4.13 4.23 1n9pA1 VAL 201 HB -0.18 0.14 -0.01 -0.04 2.12 2.02 1n9pA1 VAL 201 HG13 -0.45 -0.03 -0.43 -0.04 0.97 0.02 1n9pA1 VAL 201 HG23 -0.07 -0.02 -0.15 -0.04 0.95 0.67 1n9pA1 ILE 202 H -0.23 0.47 0.13 -0.55 8.25 8.07 1n9pA1 ILE 202 HA -0.26 0.42 0.92 -0.75 4.18 4.51 1n9pA1 ILE 202 HB -0.74 -0.10 0.03 -0.04 1.89 1.05 1n9pA1 ILE 202 HG12 -0.15 0.03 -0.11 -0.04 1.49 1.22 1n9pA1 ILE 202 HG13 -0.12 -0.08 -0.58 -0.04 1.21 0.39 1n9pA1 ILE 202 HG23 -0.96 -0.00 -0.20 -0.04 0.93 -0.27 1n9pA1 ILE 202 HD13 -0.12 -0.00 -0.18 -0.04 0.88 0.53 1n9pA1 SER 203 H -0.25 0.62 0.19 -0.55 8.46 8.48 1n9pA1 SER 203 HA -0.35 0.09 0.41 -0.75 4.49 3.89 1n9pA1 SER 203 HB2 -0.19 0.00 0.01 -0.04 3.95 3.72 1n9pA1 SER 203 HB3 -0.25 -0.00 -0.13 -0.04 3.93 3.50 1n9pA1 ARG 205 HA -0.04 -0.12 0.27 -0.75 4.34 3.69 1n9pA1 ARG 205 HB2 -0.06 0.01 -0.16 -0.04 1.90 1.66 1n9pA1 ARG 205 HB3 -0.05 0.04 0.10 -0.04 1.80 1.84 1n9pA1 ARG 205 HG2 -0.04 -0.01 -0.26 -0.04 1.67 1.31 1n9pA1 ARG 205 HG3 -0.04 -0.06 -0.03 -0.04 1.67 1.50 1n9pA1 ARG 205 HD2 -0.05 0.02 -0.10 -0.04 3.22 3.05 1n9pA1 ARG 205 HD3 -0.04 -0.02 -0.08 -0.04 3.22 3.04 1n9pA1 ASP 206 H -0.03 0.09 0.12 -0.55 8.40 8.03 1n9pA1 ASP 206 HA -0.02 -0.02 0.34 -0.75 4.63 4.18 1n9pA1 ASP 206 HB2 -0.03 0.20 -0.12 -0.04 2.71 2.72 1n9pA1 ASP 206 HB3 -0.02 -0.03 0.19 -0.04 2.70 2.80 1n9pA1 GLY 207 H -0.02 0.07 -0.19 -0.55 8.43 7.74 1n9pA1 GLY 207 HA2 -0.01 -0.03 0.23 -0.51 4.01 3.69 1n9pA1 GLY 207 HA3 -0.01 0.05 0.39 -0.51 4.01 3.93 1n9pA1 LYS 208 H -0.03 0.52 -0.53 -0.55 8.42 7.82 1n9pA1 LYS 208 HA -0.01 0.10 0.93 -0.75 4.32 4.58 1n9pA1 LYS 208 HB2 -0.04 0.10 -0.04 -0.04 1.87 1.85 1n9pA1 LYS 208 HB3 -0.03 -0.02 -0.05 -0.04 1.79 1.65 1n9pA1 LYS 208 HG2 -0.02 0.13 -0.29 -0.04 1.46 1.24 1n9pA1 LYS 208 HG3 -0.03 -0.09 -0.08 -0.04 1.46 1.23 1n9pA1 LYS 208 HD2 -0.00 0.17 -0.07 -0.04 1.69 1.74 1n9pA1 LYS 208 HD3 -0.01 -0.05 -0.08 -0.04 1.68 1.49 1n9pA1 LYS 208 HE2 -0.02 -0.08 -0.05 -0.04 2.99 2.81 1n9pA1 LYS 208 HE3 -0.01 0.08 0.02 -0.04 2.99 3.04 1n9pA1 LEU 209 H -0.01 0.10 0.10 -0.55 8.37 8.00 1n9pA1 LEU 209 HA -0.11 0.09 0.40 -0.75 4.35 3.98 1n9pA1 LEU 209 HB2 -0.01 0.00 0.08 -0.04 1.64 1.67 1n9pA1 LEU 209 HB3 -0.02 -0.08 0.14 -0.04 1.64 1.65 1n9pA1 LEU 209 HG -0.27 -0.01 -0.19 -0.04 1.64 1.13 1n9pA1 LEU 209 HD13 -0.33 0.01 -0.06 -0.04 0.93 0.51 1n9pA1 LEU 209 HD23 -0.05 -0.00 -0.03 -0.04 0.89 0.77 1n9pA1 THR 210 H -0.14 0.71 0.39 -0.55 8.28 8.70 1n9pA1 THR 210 HA -0.06 0.08 1.12 -0.75 4.39 4.78 1n9pA1 THR 210 HB -0.07 0.05 0.15 -0.04 4.32 4.41 1n9pA1 THR 210 HG23 -0.05 0.00 -0.24 -0.04 1.22 0.89 1n9pA1 LEU 211 H 0.06 0.55 0.28 -0.55 8.37 8.71 1n9pA1 LEU 211 HA 0.01 0.33 0.72 -0.75 4.35 4.65 1n9pA1 LEU 211 HB2 0.25 -0.05 0.05 -0.04 1.64 1.85 1n9pA1 LEU 211 HB3 0.33 -0.03 0.17 -0.04 1.64 2.07 1n9pA1 LEU 211 HG 0.24 0.08 -0.04 -0.04 1.64 1.89 1n9pA1 LEU 211 HD13 0.14 0.05 -0.05 -0.04 0.93 1.02 1n9pA1 LEU 211 HD23 0.28 -0.03 -0.09 -0.04 0.89 1.01 1n9pA1 PHE 213 HA 0.17 0.00 0.33 -0.75 4.62 4.38 1n9pA1 PHE 213 HB2 0.08 0.06 -0.00 -0.04 3.15 3.25 1n9pA1 PHE 213 HB3 -0.28 -0.09 0.03 -0.04 3.06 2.68 1n9pA1 PHE 213 HD2 0.13 0.03 -0.35 -0.04 7.28 7.05 1n9pA1 PHE 213 HE2 0.16 -0.03 -0.22 -0.04 7.38 7.26 1n9pA1 PHE 213 HZ 0.10 -0.03 -0.18 -0.04 7.32 7.17 1n9pA1 ARG 214 H -0.09 0.12 0.19 -0.55 8.46 8.12 1n9pA1 ARG 214 HA -0.35 0.33 1.17 -0.75 4.34 4.73 1n9pA1 ARG 214 HB2 -1.16 0.01 -0.02 -0.04 1.90 0.69 1n9pA1 ARG 214 HB3 -0.83 -0.02 0.14 -0.04 1.80 1.05 1n9pA1 ARG 214 HG2 -1.45 -0.06 -0.22 -0.04 1.67 -0.11 1n9pA1 ARG 214 HG3 -0.35 0.08 -0.06 -0.04 1.67 1.29 1n9pA1 ARG 214 HD2 -0.33 -0.11 -0.11 -0.04 3.22 2.62 1n9pA1 ARG 214 HD3 -0.43 -0.05 -0.18 -0.04 3.22 2.52 1n9pA1 VAL 215 H -0.06 0.68 0.40 -0.55 8.24 8.71 1n9pA1 VAL 215 HA 0.21 0.17 0.90 -0.75 4.13 4.65 1n9pA1 VAL 215 HB -0.02 -0.02 -0.05 -0.04 2.12 1.99 1n9pA1 VAL 215 HG13 0.50 0.01 -0.19 -0.04 0.97 1.24 1n9pA1 VAL 215 HG23 0.02 0.03 -0.03 -0.04 0.95 0.93 1n9pA1 GLY 216 H 0.07 0.18 0.06 -0.55 8.43 8.20 1n9pA1 GLY 216 HA2 0.19 0.10 0.86 -0.51 4.01 4.65 1n9pA1 GLY 216 HA3 0.14 0.16 0.38 -0.51 4.01 4.19 1n9pA1 ASN 217 H -0.18 0.47 0.13 -0.55 8.53 8.41 1n9pA1 ASN 217 HA -0.20 0.08 0.36 -0.75 4.76 4.24 1n9pA1 ASN 217 HB2 -0.18 0.05 -0.63 -0.04 2.88 2.07 1n9pA1 ASN 217 HB3 -0.26 -0.03 -0.24 -0.04 2.79 2.22 1n9pA1 ASN 217 HD21 -0.56 0.04 0.08 -0.04 7.03 6.54 1n9pA1 ASN 217 HD22 -0.32 0.08 -0.08 -0.04 7.74 7.39 1n9pA1 LEU 218 H -0.19 0.24 0.04 -0.55 8.37 7.91 1n9pA1 LEU 218 HA -0.13 0.10 0.76 -0.75 4.35 4.33 1n9pA1 LEU 218 HB2 -0.09 0.32 0.08 -0.04 1.64 1.91 1n9pA1 LEU 218 HB3 -0.07 -0.15 -0.01 -0.04 1.64 1.38 1n9pA1 LEU 218 HG -0.12 0.00 -0.12 -0.04 1.64 1.37 1n9pA1 LEU 218 HD13 -0.04 0.02 -0.06 -0.04 0.93 0.82 1n9pA1 LEU 218 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.77 1n9pA1 ARG 219 H -0.11 0.17 0.12 -0.55 8.46 8.09 1n9pA1 ARG 219 HA -0.09 0.11 0.37 -0.75 4.34 3.97 1n9pA1 ARG 219 HB2 -0.08 0.04 0.06 -0.04 1.90 1.88 1n9pA1 ARG 219 HB3 -0.10 0.15 0.10 -0.04 1.80 1.92 1n9pA1 ARG 219 HG2 -0.21 0.02 0.01 -0.04 1.67 1.46 1n9pA1 ARG 219 HG3 -0.17 -0.09 0.07 -0.04 1.67 1.44 1n9pA1 ARG 219 HD2 -0.14 -0.27 0.07 -0.04 3.22 2.84 1n9pA1 ARG 219 HD3 -0.09 0.05 -0.34 -0.04 3.22 2.80 1n9pA1 ASN 220 H -0.05 0.03 -0.16 -0.55 8.53 7.81 1n9pA1 ASN 220 HA -0.03 0.21 0.72 -0.75 4.76 4.91 1n9pA1 ASN 220 HB2 -0.02 -0.01 0.02 -0.04 2.88 2.83 1n9pA1 ASN 220 HB3 -0.02 0.00 0.12 -0.04 2.79 2.85 1n9pA1 ASN 220 HD21 -0.03 0.27 0.11 -0.04 7.03 7.34 1n9pA1 ASN 220 HD22 -0.03 -0.07 0.08 -0.04 7.74 7.67 1n9pA1 SER 221 H -0.03 0.14 -0.55 -0.55 8.46 7.47 1n9pA1 SER 221 HA 0.01 0.09 0.54 -0.75 4.49 4.37 1n9pA1 SER 221 HB2 -0.01 -0.00 0.08 -0.04 3.95 3.98 1n9pA1 SER 221 HB3 -0.01 0.10 -0.13 -0.04 3.93 3.85 1n9pA1 HIS 222 H 0.09 0.13 -0.06 -0.55 8.41 8.02 1n9pA1 HIS 222 HA -0.07 0.18 0.32 -0.75 4.63 4.31 1n9pA1 HIS 222 HB2 -0.07 0.07 0.06 -0.04 3.26 3.28 1n9pA1 HIS 222 HB3 -0.03 -0.09 0.11 -0.04 3.20 3.14 1n9pA1 HIS 222 HD2 0.00 -0.02 -0.11 -0.04 6.97 6.80 1n9pA1 HIS 222 HE1 -0.45 -0.01 -0.07 -0.04 7.75 7.18 1n9pA1 VAL 224 HA 0.03 0.05 0.22 -0.75 4.13 3.68 1n9pA1 VAL 224 HB 0.12 -0.02 0.07 -0.04 2.12 2.25 1n9pA1 VAL 224 HG13 0.26 -0.00 -0.09 -0.04 0.97 1.10 1n9pA1 VAL 224 HG23 0.16 -0.00 -0.05 -0.04 0.95 1.02 1n9pA1 SER 225 H 0.06 0.26 0.24 -0.55 8.46 8.48 1n9pA1 SER 225 HA 0.11 0.35 0.99 -0.75 4.49 5.18 1n9pA1 SER 225 HB2 0.09 -0.01 0.04 -0.04 3.95 4.02 1n9pA1 SER 225 HB3 0.05 -0.05 0.12 -0.04 3.93 4.01 1n9pA1 ALA 226 H 0.06 0.46 0.27 -0.55 8.40 8.65 1n9pA1 ALA 226 HA 0.03 0.12 0.59 -0.75 4.34 4.32 1n9pA1 ALA 226 HB3 0.02 0.03 -0.19 -0.04 1.41 1.22 1n9pA1 GLN 227 H 0.05 0.62 0.35 -0.55 8.47 8.93 1n9pA1 GLN 227 HA 0.06 0.37 1.21 -0.75 4.36 5.25 1n9pA1 GLN 227 HB2 0.04 -0.03 0.08 -0.04 2.15 2.20 1n9pA1 GLN 227 HB3 0.04 -0.05 0.14 -0.04 2.02 2.11 1n9pA1 GLN 227 HG2 0.06 0.10 -0.13 -0.04 2.40 2.39 1n9pA1 GLN 227 HG3 0.06 0.02 -0.02 -0.04 2.39 2.40 1n9pA1 GLN 227 HE21 0.04 -0.04 -0.03 -0.04 6.97 6.90 1n9pA1 GLN 227 HE22 0.05 0.01 -0.04 -0.04 7.69 7.67 1n9pA1 ILE 228 H 0.08 0.56 0.33 -0.55 8.25 8.67 1n9pA1 ILE 228 HA 0.12 0.35 1.22 -0.75 4.18 5.11 1n9pA1 ILE 228 HB 0.15 -0.04 -0.11 -0.04 1.89 1.85 1n9pA1 ILE 228 HG12 0.25 -0.04 -0.14 -0.04 1.49 1.53 1n9pA1 ILE 228 HG13 0.23 0.08 -0.03 -0.04 1.21 1.45 1n9pA1 ILE 228 HG23 0.11 0.02 0.04 -0.04 0.93 1.05 1n9pA1 ILE 228 HD13 0.44 -0.01 -0.13 -0.04 0.88 1.14 1n9pA1 ARG 229 H 0.09 0.67 0.42 -0.55 8.46 9.09 1n9pA1 ARG 229 HA 0.06 0.06 0.64 -0.75 4.34 4.35 1n9pA1 ARG 229 HB2 -0.01 -0.06 0.13 -0.04 1.90 1.91 1n9pA1 ARG 229 HB3 0.03 0.04 -0.06 -0.04 1.80 1.76 1n9pA1 ARG 229 HG2 0.02 0.08 0.01 -0.04 1.67 1.74 1n9pA1 ARG 229 HG3 -0.01 -0.02 -0.20 -0.04 1.67 1.40 1n9pA1 ARG 229 HD2 -0.03 -0.03 -0.09 -0.04 3.22 3.04 1n9pA1 ARG 229 HD3 -0.01 -0.01 -0.07 -0.04 3.22 3.10 1n9pA1 CYS 230 H 0.00 0.20 0.23 -0.55 8.50 8.38 1n9pA1 CYS 230 HA -0.03 0.36 1.10 -0.75 4.58 5.26 1n9pA1 CYS 230 HB2 0.12 0.00 -0.22 -0.04 2.97 2.83 1n9pA1 CYS 230 HB3 -0.01 0.10 0.10 -0.04 2.97 3.12 1n9pA1 LYS 231 H -0.07 0.71 0.36 -0.55 8.42 8.86 1n9pA1 LYS 231 HA -0.10 0.17 0.97 -0.75 4.32 4.60 1n9pA1 LYS 231 HB2 -0.06 -0.02 0.05 -0.04 1.87 1.81 1n9pA1 LYS 231 HB3 -0.07 -0.01 -0.03 -0.04 1.79 1.64 1n9pA1 LYS 231 HG2 -0.05 -0.05 -0.31 -0.04 1.46 1.01 1n9pA1 LYS 231 HG3 -0.05 0.01 -0.12 -0.04 1.46 1.26 1n9pA1 LYS 231 HD2 -0.06 -0.01 -0.14 -0.04 1.69 1.44 1n9pA1 LYS 231 HD3 -0.08 0.05 -0.14 -0.04 1.68 1.47 1n9pA1 LYS 231 HE2 -0.05 -0.03 -0.17 -0.04 2.99 2.70 1n9pA1 LYS 231 HE3 -0.05 0.02 -0.12 -0.04 2.99 2.80 1n9pA1 LEU 232 H -0.13 0.86 0.36 -0.55 8.37 8.91 1n9pA1 LEU 232 HA -0.09 0.18 0.98 -0.75 4.35 4.67 1n9pA1 LEU 232 HB2 -0.40 -0.01 -0.01 -0.04 1.64 1.18 1n9pA1 LEU 232 HB3 -0.20 -0.07 0.19 -0.04 1.64 1.51 1n9pA1 LEU 232 HG -0.06 0.03 -0.35 -0.04 1.64 1.22 1n9pA1 LEU 232 HD13 -0.22 0.01 -0.13 -0.04 0.93 0.55 1n9pA1 LEU 232 HD23 -0.35 -0.01 -0.14 -0.04 0.89 0.35 1n9pA1 LEU 233 H 0.04 0.77 0.36 -0.55 8.37 9.00 1n9pA1 LEU 233 HA -0.01 0.39 1.09 -0.75 4.35 5.07 1n9pA1 LEU 233 HB2 0.02 0.07 0.21 -0.04 1.64 1.91 1n9pA1 LEU 233 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.56 1n9pA1 LEU 233 HG -0.02 0.03 -0.10 -0.04 1.64 1.50 1n9pA1 LEU 233 HD13 -0.03 -0.02 -0.24 -0.04 0.93 0.60 1n9pA1 LEU 233 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 1n9pA1 LYS 234 H 0.00 0.59 0.37 -0.55 8.42 8.82 1n9pA1 LYS 234 HA 0.07 0.06 0.57 -0.75 4.32 4.27 1n9pA1 LYS 234 HB2 0.12 0.16 0.25 -0.04 1.87 2.36 1n9pA1 LYS 234 HB3 0.17 -0.00 -0.09 -0.04 1.79 1.82 1n9pA1 LYS 234 HG2 0.02 -0.04 -0.23 -0.04 1.46 1.17 1n9pA1 LYS 234 HG3 0.03 -0.01 -0.37 -0.04 1.46 1.07 1n9pA1 LYS 234 HD2 0.10 -0.05 -0.12 -0.04 1.69 1.57 1n9pA1 LYS 234 HD3 0.04 -0.06 -0.12 -0.04 1.68 1.50 1n9pA1 LYS 234 HE2 0.08 0.16 -0.02 -0.04 2.99 3.17 1n9pA1 LYS 234 HE3 0.15 0.10 0.07 -0.04 2.99 3.27 1n9pA1 SER 235 H 0.06 0.17 0.25 -0.55 8.46 8.39 1n9pA1 SER 235 HA -0.18 0.27 0.66 -0.75 4.49 4.49 1n9pA1 SER 235 HB2 0.16 -0.06 0.12 -0.04 3.95 4.13 1n9pA1 SER 235 HB3 0.03 -0.05 0.09 -0.04 3.93 3.96 1n9pA1 ARG 236 H -0.32 0.54 0.31 -0.55 8.46 8.43 1n9pA1 ARG 236 HA 0.11 0.09 0.44 -0.75 4.34 4.22 1n9pA1 ARG 236 HB2 0.04 0.00 0.06 -0.04 1.90 1.97 1n9pA1 ARG 236 HB3 0.03 0.18 -0.21 -0.04 1.80 1.76 1n9pA1 ARG 236 HG2 -0.06 -0.01 -0.17 -0.04 1.67 1.39 1n9pA1 ARG 236 HG3 -0.03 -0.06 -0.31 -0.04 1.67 1.23 1n9pA1 ARG 236 HD2 0.01 0.03 -0.12 -0.04 3.22 3.10 1n9pA1 ARG 236 HD3 0.00 0.04 -0.15 -0.04 3.22 3.06 1n9pA1 GLN 237 H 0.11 0.23 0.12 -0.55 8.47 8.38 1n9pA1 GLN 237 HA 0.13 0.33 0.97 -0.75 4.36 5.04 1n9pA1 GLN 237 HB2 0.21 -0.04 -0.04 -0.04 2.15 2.24 1n9pA1 GLN 237 HB3 0.10 -0.01 0.10 -0.04 2.02 2.17 1n9pA1 GLN 237 HG2 0.07 0.13 -0.23 -0.04 2.40 2.33 1n9pA1 GLN 237 HG3 0.13 0.02 -0.46 -0.04 2.39 2.05 1n9pA1 GLN 237 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 1n9pA1 GLN 237 HE22 0.07 0.02 -0.09 -0.04 7.69 7.65 1n9pA1 THR 238 H 0.04 0.64 0.23 -0.55 8.28 8.63 1n9pA1 THR 238 HA 0.02 0.16 0.51 -0.75 4.39 4.33 1n9pA1 THR 238 HB 0.01 0.04 0.16 -0.04 4.32 4.49 1n9pA1 THR 238 HG23 -0.00 0.06 0.02 -0.04 1.22 1.26 1n9pA1 PRO 239 HA 0.03 0.14 0.44 -0.51 4.44 4.53 1n9pA1 PRO 239 HB2 0.02 0.00 0.01 -0.04 2.28 2.27 1n9pA1 PRO 239 HB3 0.02 0.06 0.11 -0.04 2.02 2.17 1n9pA1 PRO 239 HG2 0.02 0.05 0.09 -0.04 2.03 2.15 1n9pA1 PRO 239 HG3 0.03 0.09 0.10 -0.04 2.03 2.20 1n9pA1 PRO 239 HD2 0.02 0.07 0.21 -0.04 3.68 3.94 1n9pA1 PRO 239 HD3 0.02 0.17 0.23 -0.04 3.65 4.04 1n9pA1 GLU 240 H 0.02 0.01 -0.46 -0.55 8.60 7.63 1n9pA1 GLU 240 HA 0.02 0.17 0.53 -0.75 4.29 4.26 1n9pA1 GLU 240 HB2 0.02 -0.08 0.01 -0.04 2.09 2.00 1n9pA1 GLU 240 HB3 0.02 0.04 0.09 -0.04 1.99 2.09 1n9pA1 GLU 240 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 1n9pA1 GLU 240 HG3 0.01 0.06 -0.02 -0.04 2.34 2.35 1n9pA1 GLY 241 H 0.03 0.57 -0.45 -0.55 8.43 8.04 1n9pA1 GLY 241 HA2 0.04 0.06 0.21 -0.51 4.01 3.81 1n9pA1 GLY 241 HA3 0.03 0.13 0.58 -0.51 4.01 4.24 1n9pA1 GLU 242 H 0.04 -0.06 -0.25 -0.55 8.60 7.78 1n9pA1 GLU 242 HA 0.07 0.14 0.61 -0.75 4.29 4.36 1n9pA1 GLU 242 HB2 0.03 0.04 -0.01 -0.04 2.09 2.10 1n9pA1 GLU 242 HB3 0.02 -0.11 0.06 -0.04 1.99 1.92 1n9pA1 GLU 242 HG2 0.02 0.11 -0.38 -0.04 2.34 2.05 1n9pA1 GLU 242 HG3 0.03 0.02 0.01 -0.04 2.34 2.36 1n9pA1 PHE 243 H 0.18 0.17 0.20 -0.55 8.34 8.34 1n9pA1 PHE 243 HA 0.01 0.20 0.87 -0.75 4.62 4.95 1n9pA1 PHE 243 HB2 0.01 0.03 0.04 -0.04 3.15 3.18 1n9pA1 PHE 243 HB3 0.01 -0.03 0.15 -0.04 3.06 3.14 1n9pA1 PHE 243 HD2 0.01 -0.03 -0.18 -0.04 7.28 7.04 1n9pA1 PHE 243 HE2 0.01 -0.01 -0.12 -0.04 7.38 7.22 1n9pA1 PHE 243 HZ 0.01 0.03 -0.03 -0.04 7.32 7.29 1n9pA1 LEU 244 H -0.40 1.03 0.36 -0.55 8.37 8.82 1n9pA1 LEU 244 HA -0.23 0.15 0.80 -0.75 4.35 4.31 1n9pA1 LEU 244 HB2 -0.20 -0.02 0.19 -0.04 1.64 1.56 1n9pA1 LEU 244 HB3 -0.15 -0.01 -0.01 -0.04 1.64 1.43 1n9pA1 LEU 244 HG -0.08 0.05 -0.13 -0.04 1.64 1.44 1n9pA1 LEU 244 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.77 1n9pA1 LEU 244 HD23 -0.06 0.01 -0.12 -0.04 0.89 0.69 1n9pA1 PRO 245 HA -0.41 0.04 0.45 -0.51 4.44 4.01 1n9pA1 PRO 245 HB2 -0.06 0.01 0.06 -0.04 2.28 2.24 1n9pA1 PRO 245 HB3 0.02 0.02 0.05 -0.04 2.02 2.08 1n9pA1 PRO 245 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 1n9pA1 PRO 245 HG3 0.07 0.03 0.03 -0.04 2.03 2.12 1n9pA1 PRO 245 HD2 -0.13 0.07 0.20 -0.04 3.68 3.77 1n9pA1 PRO 245 HD3 -0.18 0.43 0.18 -0.04 3.65 4.04 1n9pA1 LEU 246 H -0.13 0.14 -0.24 -0.55 8.37 7.59 1n9pA1 LEU 246 HA -0.06 0.20 0.58 -0.75 4.35 4.31 1n9pA1 LEU 246 HB2 -0.03 0.03 -0.23 -0.04 1.64 1.36 1n9pA1 LEU 246 HB3 -0.04 -0.05 0.06 -0.04 1.64 1.57 1n9pA1 LEU 246 HG -0.03 0.05 -0.28 -0.04 1.64 1.34 1n9pA1 LEU 246 HD13 -0.01 0.00 -0.10 -0.04 0.93 0.79 1n9pA1 LEU 246 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.73 1n9pA1 ASP 247 H -0.07 0.96 0.28 -0.55 8.40 9.03 1n9pA1 ASP 247 HA -0.06 0.11 0.90 -0.75 4.63 4.83 1n9pA1 ASP 247 HB2 -0.09 -0.06 0.01 -0.04 2.71 2.53 1n9pA1 ASP 247 HB3 -0.05 0.07 0.04 -0.04 2.70 2.71 1n9pA1 GLN 248 H -0.05 0.15 0.17 -0.55 8.47 8.20 1n9pA1 GLN 248 HA -0.05 0.40 1.06 -0.75 4.36 5.02 1n9pA1 GLN 248 HB2 -0.05 -0.04 0.12 -0.04 2.15 2.14 1n9pA1 GLN 248 HB3 -0.06 -0.02 -0.06 -0.04 2.02 1.85 1n9pA1 GLN 248 HG2 -0.04 0.05 -0.14 -0.04 2.40 2.23 1n9pA1 GLN 248 HG3 -0.04 -0.01 -0.22 -0.04 2.39 2.08 1n9pA1 GLN 248 HE21 -0.03 -0.00 -0.06 -0.04 6.97 6.83 1n9pA1 GLN 248 HE22 -0.03 0.02 -0.09 -0.04 7.69 7.54 1n9pA1 LEU 249 H -0.08 0.69 0.35 -0.55 8.37 8.79 1n9pA1 LEU 249 HA -0.07 0.13 0.96 -0.75 4.35 4.61 1n9pA1 LEU 249 HB2 -0.12 0.00 0.13 -0.04 1.64 1.61 1n9pA1 LEU 249 HB3 -0.10 0.05 0.04 -0.04 1.64 1.58 1n9pA1 LEU 249 HG -0.05 -0.04 -0.40 -0.04 1.64 1.11 1n9pA1 LEU 249 HD13 -0.04 0.01 -0.09 -0.04 0.93 0.77 1n9pA1 LEU 249 HD23 -0.04 0.00 0.02 -0.04 0.89 0.83 1n9pA1 GLU 250 H -0.09 0.14 0.18 -0.55 8.60 8.28 1n9pA1 GLU 250 HA -0.12 0.13 0.61 -0.75 4.29 4.16 1n9pA1 GLU 250 HB2 -0.12 0.01 0.15 -0.04 2.09 2.09 1n9pA1 GLU 250 HB3 -0.11 0.01 0.15 -0.04 1.99 1.99 1n9pA1 GLU 250 HG2 -0.27 -0.02 0.00 -0.04 2.34 2.01 1n9pA1 GLU 250 HG3 -0.16 -0.05 -0.16 -0.04 2.34 1.93 1n9pA1 LEU 251 H -0.13 0.62 0.27 -0.55 8.37 8.58 1n9pA1 LEU 251 HA -0.28 0.10 0.87 -0.75 4.35 4.29 1n9pA1 LEU 251 HB2 -0.20 0.02 -0.07 -0.04 1.64 1.35 1n9pA1 LEU 251 HB3 -0.51 0.05 -0.10 -0.04 1.64 1.04 1n9pA1 LEU 251 HG -0.36 0.02 -0.32 -0.04 1.64 0.94 1n9pA1 LEU 251 HD13 -0.33 0.01 -0.25 -0.04 0.93 0.32 1n9pA1 LEU 251 HD23 -0.83 0.01 -0.05 -0.04 0.89 -0.02 1n9pA1 ASP 252 H 0.14 0.18 0.02 -0.55 8.40 8.19 1n9pA1 ASP 252 HA 0.20 -0.08 0.48 -0.75 4.63 4.48 1n9pA1 ASP 252 HB2 0.27 0.06 0.11 -0.04 2.71 3.11 1n9pA1 ASP 252 HB3 0.26 0.09 0.17 -0.04 2.70 3.17 1n9pA1 VAL 253 H 0.17 0.06 0.26 -0.55 8.24 8.18 1n9pA1 VAL 253 HA 0.14 0.41 0.91 -0.75 4.13 4.85 1n9pA1 VAL 253 HB 0.10 0.04 0.09 -0.04 2.12 2.32 1n9pA1 VAL 253 HG13 0.18 0.05 -0.33 -0.04 0.97 0.84 1n9pA1 VAL 253 HG23 0.13 0.01 -0.08 -0.04 0.95 0.96 1n9pA1 GLY 254 H 0.16 -0.04 -0.01 -0.55 8.43 7.99 1n9pA1 GLY 254 HA2 0.03 0.09 0.28 -0.51 4.01 3.89 1n9pA1 GLY 254 HA3 0.06 0.33 0.86 -0.51 4.01 4.74 1n9pA1 PHE 255 H 0.35 0.09 0.15 -0.55 8.34 8.39 1n9pA1 PHE 255 HA 0.01 0.14 0.49 -0.75 4.62 4.50 1n9pA1 PHE 255 HB2 0.01 0.10 0.15 -0.04 3.15 3.36 1n9pA1 PHE 255 HB3 0.02 -0.00 0.17 -0.04 3.06 3.21 1n9pA1 PHE 255 HD2 0.01 -0.07 0.04 -0.04 7.28 7.22 1n9pA1 PHE 255 HE2 0.00 0.02 -0.02 -0.04 7.38 7.34 1n9pA1 PHE 255 HZ -0.00 0.03 -0.02 -0.04 7.32 7.29 1n9pA1 SER 256 H -0.32 -0.02 -0.33 -0.55 8.46 7.24 1n9pA1 SER 256 HA -0.56 0.24 0.65 -0.75 4.49 4.06 1n9pA1 SER 256 HB2 -0.32 0.07 0.15 -0.04 3.95 3.82 1n9pA1 SER 256 HB3 -0.84 -0.01 0.02 -0.04 3.93 3.06 1n9pA1 THR 257 H -0.11 0.07 -0.34 -0.55 8.28 7.36 1n9pA1 THR 257 HA -0.08 0.22 0.65 -0.75 4.39 4.43 1n9pA1 THR 257 HB -0.04 0.07 0.10 -0.04 4.32 4.40 1n9pA1 THR 257 HG23 -0.07 -0.00 -0.16 -0.04 1.22 0.95 1n9pA1 GLY 258 H -0.03 0.50 0.31 -0.55 8.43 8.67 1n9pA1 GLY 258 HA2 0.02 0.01 0.40 -0.51 4.01 3.93 1n9pA1 GLY 258 HA3 -0.00 0.24 0.87 -0.51 4.01 4.60 1n9pA1 ALA 259 H -0.01 -0.00 0.09 -0.55 8.40 7.93 1n9pA1 ALA 259 HA 0.01 0.18 0.44 -0.75 4.34 4.22 1n9pA1 ALA 259 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.45 1n9pA1 ASP 260 H 0.05 -0.02 -0.42 -0.55 8.40 7.46 1n9pA1 ASP 260 HA 0.06 0.26 0.64 -0.75 4.63 4.84 1n9pA1 ASP 260 HB2 0.09 0.25 0.18 -0.04 2.71 3.19 1n9pA1 ASP 260 HB3 0.10 -0.17 -0.24 -0.04 2.70 2.36 1n9pA1 GLN 261 H 0.04 0.43 -0.40 -0.55 8.47 7.99 1n9pA1 GLN 261 HA 0.05 0.12 0.86 -0.75 4.36 4.64 1n9pA1 GLN 261 HB2 0.03 0.13 0.27 -0.04 2.15 2.54 1n9pA1 GLN 261 HB3 0.03 -0.00 0.10 -0.04 2.02 2.11 1n9pA1 GLN 261 HG2 0.04 -0.15 0.01 -0.04 2.40 2.27 1n9pA1 GLN 261 HG3 0.03 -0.02 0.08 -0.04 2.39 2.43 1n9pA1 GLN 261 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.91 1n9pA1 GLN 261 HE22 0.03 0.05 0.02 -0.04 7.69 7.75 1n9pA1 LEU 262 H 0.06 0.57 0.18 -0.55 8.37 8.63 1n9pA1 LEU 262 HA 0.06 0.13 0.53 -0.75 4.35 4.31 1n9pA1 LEU 262 HB2 0.04 -0.07 -0.14 -0.04 1.64 1.43 1n9pA1 LEU 262 HB3 0.03 0.00 -0.15 -0.04 1.64 1.48 1n9pA1 LEU 262 HG 0.06 0.07 -0.17 -0.04 1.64 1.56 1n9pA1 LEU 262 HD13 0.06 -0.02 -0.19 -0.04 0.93 0.74 1n9pA1 LEU 262 HD23 0.03 0.02 -0.14 -0.04 0.89 0.75 1n9pA1 PHE 263 H 0.13 0.21 0.08 -0.55 8.34 8.20 1n9pA1 PHE 263 HA 0.00 0.26 0.87 -0.75 4.62 5.00 1n9pA1 PHE 263 HB2 -0.01 0.03 0.05 -0.04 3.15 3.18 1n9pA1 PHE 263 HB3 -0.03 -0.03 0.23 -0.04 3.06 3.19 1n9pA1 PHE 263 HD2 -0.01 0.07 0.03 -0.04 7.28 7.33 1n9pA1 PHE 263 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.28 1n9pA1 PHE 263 HZ 0.05 -0.01 -0.07 -0.04 7.32 7.25 1n9pA1 LEU 264 H -0.03 0.78 0.05 -0.55 8.37 8.62 1n9pA1 LEU 264 HA -0.17 0.15 0.64 -0.75 4.35 4.21 1n9pA1 LEU 264 HB2 -0.09 0.03 0.08 -0.04 1.64 1.62 1n9pA1 LEU 264 HB3 -0.12 0.05 0.08 -0.04 1.64 1.60 1n9pA1 LEU 264 HG -0.03 -0.05 -0.32 -0.04 1.64 1.20 1n9pA1 LEU 264 HD13 -0.09 0.01 -0.18 -0.04 0.93 0.63 1n9pA1 LEU 264 HD23 -0.05 0.04 -0.19 -0.04 0.89 0.65 1n9pA1 VAL 265 H -0.70 0.38 -0.10 -0.55 8.24 7.27 1n9pA1 VAL 265 HA -0.22 0.06 0.44 -0.75 4.13 3.65 1n9pA1 VAL 265 HB -1.33 -0.02 -0.00 -0.04 2.12 0.73 1n9pA1 VAL 265 HG13 -0.36 0.03 -0.06 -0.04 0.97 0.53 1n9pA1 VAL 265 HG23 0.11 -0.03 -0.03 -0.04 0.95 0.96 1n9pA1 SER 266 H -0.14 0.37 -0.09 -0.55 8.46 8.06 1n9pA1 SER 266 HA 0.17 0.04 0.33 -0.75 4.49 4.28 1n9pA1 SER 266 HB2 0.02 -0.01 0.02 -0.04 3.95 3.94 1n9pA1 SER 266 HB3 0.08 0.08 -0.14 -0.04 3.93 3.90 1n9pA1 PRO 267 HA 0.07 0.33 0.63 -0.51 4.44 4.95 1n9pA1 PRO 267 HB2 -0.04 -0.07 -0.02 -0.04 2.28 2.11 1n9pA1 PRO 267 HB3 0.11 0.09 0.02 -0.04 2.02 2.19 1n9pA1 PRO 267 HG2 -0.14 -0.03 -0.02 -0.04 2.03 1.80 1n9pA1 PRO 267 HG3 0.20 0.04 0.04 -0.04 2.03 2.27 1n9pA1 PRO 267 HD2 -0.04 0.05 0.08 -0.04 3.68 3.73 1n9pA1 PRO 267 HD3 0.08 0.08 0.11 -0.04 3.65 3.87 1n9pA1 LEU 268 H -0.04 0.63 0.41 -0.55 8.37 8.82 1n9pA1 LEU 268 HA -0.11 0.12 0.86 -0.75 4.35 4.47 1n9pA1 LEU 268 HB2 -0.06 -0.03 0.08 -0.04 1.64 1.58 1n9pA1 LEU 268 HB3 -0.09 0.02 -0.14 -0.04 1.64 1.39 1n9pA1 LEU 268 HG -0.09 0.16 -0.16 -0.04 1.64 1.52 1n9pA1 LEU 268 HD13 -0.04 -0.00 -0.09 -0.04 0.93 0.76 1n9pA1 LEU 268 HD23 -0.09 0.00 0.05 -0.04 0.89 0.81 1n9pA1 THR 269 H -0.15 0.15 0.07 -0.55 8.28 7.80 1n9pA1 THR 269 HA -0.35 0.22 0.77 -0.75 4.39 4.28 1n9pA1 THR 269 HB -0.13 -0.07 0.11 -0.04 4.32 4.18 1n9pA1 THR 269 HG23 -0.16 0.03 -0.20 -0.04 1.22 0.85 1n9pA1 ILE 270 H -0.46 0.60 0.30 -0.55 8.25 8.14 1n9pA1 ILE 270 HA -0.22 -0.02 0.57 -0.75 4.18 3.76 1n9pA1 ILE 270 HB -1.64 0.10 0.09 -0.04 1.89 0.40 1n9pA1 ILE 270 HG12 -0.27 0.08 -0.02 -0.04 1.49 1.24 1n9pA1 ILE 270 HG13 -0.06 -0.07 -0.09 -0.04 1.21 0.95 1n9pA1 ILE 270 HG23 -0.14 -0.02 -0.13 -0.04 0.93 0.60 1n9pA1 ILE 270 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.66 1n9pA1 CYS 271 H -0.11 0.10 0.16 -0.55 8.50 8.10 1n9pA1 CYS 271 HA -0.08 0.44 1.08 -0.75 4.58 5.27 1n9pA1 CYS 271 HB2 -0.05 -0.10 0.03 -0.04 2.97 2.81 1n9pA1 CYS 271 HB3 -0.05 -0.03 -0.14 -0.04 2.97 2.71 1n9pA1 HIS 272 H 0.07 0.77 0.11 -0.55 8.41 8.82 1n9pA1 HIS 272 HA 0.03 0.25 0.92 -0.75 4.63 5.07 1n9pA1 HIS 272 HB2 0.08 0.03 -0.11 -0.04 3.26 3.22 1n9pA1 HIS 272 HB3 0.08 -0.01 0.15 -0.04 3.20 3.38 1n9pA1 HIS 272 HD2 0.15 -0.02 -0.09 -0.04 6.97 6.96 1n9pA1 HIS 272 HE1 0.01 -0.14 0.03 -0.04 7.75 7.61 1n9pA1 VAL 273 H -0.16 0.15 -0.02 -0.55 8.24 7.67 1n9pA1 VAL 273 HA -0.13 0.18 0.64 -0.75 4.13 4.07 1n9pA1 VAL 273 HB -0.11 -0.11 0.09 -0.04 2.12 1.95 1n9pA1 VAL 273 HG13 -0.06 0.02 -0.17 -0.04 0.97 0.71 1n9pA1 VAL 273 HG23 -0.06 0.03 -0.09 -0.04 0.95 0.79 1n9pA1 ILE 274 H -0.11 0.51 0.32 -0.55 8.25 8.42 1n9pA1 ILE 274 HA -0.12 -0.08 0.53 -0.75 4.18 3.76 1n9pA1 ILE 274 HB 0.05 0.09 0.16 -0.04 1.89 2.15 1n9pA1 ILE 274 HG12 0.28 -0.11 -0.06 -0.04 1.49 1.55 1n9pA1 ILE 274 HG13 0.02 0.13 0.12 -0.04 1.21 1.43 1n9pA1 ILE 274 HG23 0.23 -0.03 -0.24 -0.04 0.93 0.85 1n9pA1 ILE 274 HD13 0.07 0.01 -0.13 -0.04 0.88 0.79 1n9pA1 ASP 275 H 0.03 0.09 0.25 -0.55 8.40 8.22 1n9pA1 ASP 275 HA 0.09 0.23 0.57 -0.75 4.63 4.77 1n9pA1 ASP 275 HB2 -0.04 -0.07 0.19 -0.04 2.71 2.74 1n9pA1 ASP 275 HB3 -0.03 0.20 -0.15 -0.04 2.70 2.68 1n9pA1 ALA 276 H -0.24 0.22 0.14 -0.55 8.40 7.98 1n9pA1 ALA 276 HA -1.94 0.09 0.39 -0.75 4.34 2.13 1n9pA1 ALA 276 HB3 -0.43 0.03 0.10 -0.04 1.41 1.07 1n9pA1 LYS 277 H -0.13 0.00 -0.35 -0.55 8.42 7.39 1n9pA1 LYS 277 HA -0.06 0.17 0.61 -0.75 4.32 4.28 1n9pA1 LYS 277 HB2 -0.01 -0.02 0.02 -0.04 1.87 1.82 1n9pA1 LYS 277 HB3 0.02 0.01 0.07 -0.04 1.79 1.85 1n9pA1 LYS 277 HG2 -0.06 -0.06 -0.05 -0.04 1.46 1.26 1n9pA1 LYS 277 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 1n9pA1 LYS 277 HD2 0.02 -0.01 0.04 -0.04 1.69 1.69 1n9pA1 LYS 277 HD3 -0.03 0.06 0.01 -0.04 1.68 1.68 1n9pA1 LYS 277 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 1n9pA1 LYS 277 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1n9pA1 SER 278 H -0.00 0.31 -0.19 -0.55 8.46 8.03 1n9pA1 SER 278 HA 0.10 0.23 0.74 -0.75 4.49 4.80 1n9pA1 SER 278 HB2 0.19 0.09 0.13 -0.04 3.95 4.32 1n9pA1 SER 278 HB3 0.17 0.06 0.22 -0.04 3.93 4.34 1n9pA1 PRO 279 HA 0.03 0.11 0.39 -0.51 4.44 4.46 1n9pA1 PRO 279 HB2 -0.37 0.02 -0.06 -0.04 2.28 1.83 1n9pA1 PRO 279 HB3 -0.11 0.03 0.06 -0.04 2.02 1.95 1n9pA1 PRO 279 HG2 -0.21 0.07 -0.13 -0.04 2.03 1.71 1n9pA1 PRO 279 HG3 -0.08 0.03 0.07 -0.04 2.03 2.00 1n9pA1 PRO 279 HD2 -0.19 0.03 0.21 -0.04 3.68 3.69 1n9pA1 PRO 279 HD3 -0.03 0.26 0.38 -0.04 3.65 4.21 1n9pA1 PHE 280 H 0.15 0.08 -0.42 -0.55 8.34 7.60 1n9pA1 PHE 280 HA 0.04 0.19 0.63 -0.75 4.62 4.72 1n9pA1 PHE 280 HB2 0.14 -0.01 -0.02 -0.04 3.15 3.22 1n9pA1 PHE 280 HB3 0.09 0.04 0.08 -0.04 3.06 3.23 1n9pA1 PHE 280 HD2 -0.04 0.05 -0.15 -0.04 7.28 7.11 1n9pA1 PHE 280 HE2 -0.43 0.03 -0.13 -0.04 7.38 6.80 1n9pA1 PHE 280 HZ -1.09 -0.00 -0.15 -0.04 7.32 6.03 1n9pA1 TYR 281 H 0.31 0.55 -0.45 -0.55 8.29 8.15 1n9pA1 TYR 281 HA 0.11 -0.01 0.27 -0.75 4.56 4.18 1n9pA1 TYR 281 HB2 0.08 0.31 0.14 -0.04 3.06 3.55 1n9pA1 TYR 281 HB3 0.08 -0.01 0.04 -0.04 2.98 3.04 1n9pA1 TYR 281 HD2 0.05 0.02 -0.18 -0.04 7.15 6.99 1n9pA1 TYR 281 HE2 0.03 0.05 -0.13 -0.04 6.85 6.76 1n9pA1 ASP 282 H 0.15 0.22 -0.36 -0.55 8.40 7.87 1n9pA1 ASP 282 HA -0.10 0.01 0.85 -0.75 4.63 4.64 1n9pA1 ASP 282 HB2 -0.07 -0.00 -0.05 -0.04 2.71 2.55 1n9pA1 ASP 282 HB3 0.03 0.07 0.06 -0.04 2.70 2.83 1n9pA1 LEU 283 H 0.13 0.60 -0.30 -0.55 8.37 8.26 1n9pA1 LEU 283 HA 0.03 0.09 0.78 -0.75 4.35 4.50 1n9pA1 LEU 283 HB2 -0.04 -0.06 0.04 -0.04 1.64 1.54 1n9pA1 LEU 283 HB3 0.01 0.08 0.15 -0.04 1.64 1.84 1n9pA1 LEU 283 HG 0.12 0.11 -0.30 -0.04 1.64 1.52 1n9pA1 LEU 283 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.85 1n9pA1 LEU 283 HD23 -0.74 -0.01 -0.11 -0.04 0.89 -0.01 1n9pA1 SER 284 H -0.07 0.11 0.18 -0.55 8.46 8.13 1n9pA1 SER 284 HA -0.26 0.32 0.72 -0.75 4.49 4.51 1n9pA1 SER 284 HB2 -0.27 0.23 0.23 -0.04 3.95 4.10 1n9pA1 SER 284 HB3 -0.07 -0.12 0.01 -0.04 3.93 3.71 1n9pA1 GLN 285 H -1.32 0.65 0.23 -0.55 8.47 7.48 1n9pA1 GLN 285 HA -1.22 0.10 0.41 -0.75 4.36 2.90 1n9pA1 GLN 285 HB2 -2.14 0.06 0.19 -0.04 2.15 0.22 1n9pA1 GLN 285 HB3 -0.77 -0.08 0.19 -0.04 2.02 1.33 1n9pA1 GLN 285 HG2 -0.39 -0.00 -0.10 -0.04 2.40 1.86 1n9pA1 GLN 285 HG3 -0.55 0.01 0.07 -0.04 2.39 1.89 1n9pA1 GLN 285 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.92 1n9pA1 GLN 285 HE22 -0.06 0.01 -0.00 -0.04 7.69 7.59 1n9pA1 ARG 286 H -0.39 0.03 -0.08 -0.55 8.46 7.46 1n9pA1 ARG 286 HA -0.18 0.16 0.51 -0.75 4.34 4.06 1n9pA1 ARG 286 HB2 -0.11 0.02 0.01 -0.04 1.90 1.78 1n9pA1 ARG 286 HB3 -0.17 -0.00 0.08 -0.04 1.80 1.66 1n9pA1 ARG 286 HG2 -0.20 -0.07 0.06 -0.04 1.67 1.42 1n9pA1 ARG 286 HG3 -0.12 0.01 -0.07 -0.04 1.67 1.45 1n9pA1 ARG 286 HD2 -0.07 0.02 -0.03 -0.04 3.22 3.09 1n9pA1 ARG 286 HD3 -0.10 0.01 -0.00 -0.04 3.22 3.09 1n9pA1 SER 287 H -0.18 -0.03 -0.24 -0.55 8.46 7.47 1n9pA1 SER 287 HA -0.05 0.05 0.28 -0.75 4.49 4.01 1n9pA1 SER 287 HB2 -0.01 0.01 0.15 -0.04 3.95 4.06 1n9pA1 SER 287 HB3 -0.05 -0.05 0.13 -0.04 3.93 3.91 1n9pA1 GLN 289 HA -0.04 -0.05 0.35 -0.75 4.36 3.87 1n9pA1 GLN 289 HB2 -0.05 0.04 0.02 -0.04 2.15 2.12 1n9pA1 GLN 289 HB3 -0.04 -0.08 -0.01 -0.04 2.02 1.85 1n9pA1 GLN 289 HG2 -0.05 -0.05 0.11 -0.04 2.40 2.37 1n9pA1 GLN 289 HG3 -0.08 0.12 0.21 -0.04 2.39 2.59 1n9pA1 GLN 289 HE21 -0.07 -0.07 0.04 -0.04 6.97 6.82 1n9pA1 GLN 289 HE22 -0.10 0.01 0.09 -0.04 7.69 7.65 1n9pA1 THR 290 H -0.02 0.25 -0.37 -0.55 8.28 7.60 1n9pA1 THR 290 HA -0.01 0.15 0.93 -0.75 4.39 4.71 1n9pA1 THR 290 HB 0.01 -0.07 0.07 -0.04 4.32 4.28 1n9pA1 THR 290 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.09 1n9pA1 GLU 291 H 0.03 0.49 0.38 -0.55 8.60 8.95 1n9pA1 GLU 291 HA 0.10 -0.02 0.47 -0.75 4.29 4.08 1n9pA1 GLU 291 HB2 0.12 0.17 0.16 -0.04 2.09 2.49 1n9pA1 GLU 291 HB3 0.20 -0.01 -0.06 -0.04 1.99 2.08 1n9pA1 GLU 291 HG2 0.41 -0.03 -0.08 -0.04 2.34 2.61 1n9pA1 GLU 291 HG3 0.47 -0.06 -0.08 -0.04 2.34 2.63 1n9pA1 GLN 292 H 0.16 0.20 0.17 -0.55 8.47 8.46 1n9pA1 GLN 292 HA -0.12 0.07 0.83 -0.75 4.36 4.37 1n9pA1 GLN 292 HB2 0.02 0.15 -0.09 -0.04 2.15 2.19 1n9pA1 GLN 292 HB3 0.06 -0.05 0.20 -0.04 2.02 2.19 1n9pA1 GLN 292 HG2 0.01 -0.04 -0.01 -0.04 2.40 2.31 1n9pA1 GLN 292 HG3 -0.04 0.00 0.12 -0.04 2.39 2.43 1n9pA1 GLN 292 HE21 0.00 -0.04 0.02 -0.04 6.97 6.91 1n9pA1 GLN 292 HE22 -0.02 0.08 0.02 -0.04 7.69 7.73 1n9pA1 PHE 293 H -0.40 0.16 0.25 -0.55 8.34 7.80 1n9pA1 PHE 293 HA 0.06 0.22 0.75 -0.75 4.62 4.90 1n9pA1 PHE 293 HB2 0.13 -0.02 0.05 -0.04 3.15 3.27 1n9pA1 PHE 293 HB3 0.13 0.09 -0.19 -0.04 3.06 3.05 1n9pA1 PHE 293 HD2 0.16 -0.02 -0.40 -0.04 7.28 6.97 1n9pA1 PHE 293 HE2 0.09 0.07 -0.22 -0.04 7.38 7.29 1n9pA1 PHE 293 HZ -0.01 0.09 -0.13 -0.04 7.32 7.23 1n9pA1 GLU 294 H 0.31 0.48 0.25 -0.55 8.60 9.10 1n9pA1 GLU 294 HA 0.18 0.22 0.83 -0.75 4.29 4.77 1n9pA1 GLU 294 HB2 0.05 -0.00 -0.24 -0.04 2.09 1.86 1n9pA1 GLU 294 HB3 0.06 -0.05 0.12 -0.04 1.99 2.08 1n9pA1 GLU 294 HG2 0.00 0.00 -0.23 -0.04 2.34 2.07 1n9pA1 GLU 294 HG3 0.02 -0.01 -0.14 -0.04 2.34 2.16 1n9pA1 VAL 295 H 0.31 0.79 0.24 -0.55 8.24 9.03 1n9pA1 VAL 295 HA 0.05 0.17 0.92 -0.75 4.13 4.52 1n9pA1 VAL 295 HB 0.32 -0.00 0.20 -0.04 2.12 2.59 1n9pA1 VAL 295 HG13 0.05 0.00 -0.19 -0.04 0.97 0.78 1n9pA1 VAL 295 HG23 0.32 -0.00 -0.06 -0.04 0.95 1.17 1n9pA1 VAL 296 H -0.04 0.65 0.37 -0.55 8.24 8.68 1n9pA1 VAL 296 HA -0.15 0.24 1.02 -0.75 4.13 4.48 1n9pA1 VAL 296 HB -0.07 -0.09 0.14 -0.04 2.12 2.07 1n9pA1 VAL 296 HG13 -0.10 0.02 -0.08 -0.04 0.97 0.77 1n9pA1 VAL 296 HG23 -0.05 0.01 -0.09 -0.04 0.95 0.78 1n9pA1 VAL 297 H -0.32 0.56 0.30 -0.55 8.24 8.22 1n9pA1 VAL 297 HA -0.13 0.23 1.05 -0.75 4.13 4.52 1n9pA1 VAL 297 HB -0.77 -0.06 0.02 -0.04 2.12 1.27 1n9pA1 VAL 297 HG13 0.01 0.01 -0.17 -0.04 0.97 0.78 1n9pA1 VAL 297 HG23 -0.68 0.02 -0.26 -0.04 0.95 -0.01 1n9pA1 ILE 298 H 0.00 0.72 0.35 -0.55 8.25 8.78 1n9pA1 ILE 298 HA 0.02 0.26 1.11 -0.75 4.18 4.82 1n9pA1 ILE 298 HB 0.01 -0.06 0.10 -0.04 1.89 1.89 1n9pA1 ILE 298 HG12 -0.02 -0.01 -0.09 -0.04 1.49 1.33 1n9pA1 ILE 298 HG13 -0.06 0.07 -0.55 -0.04 1.21 0.63 1n9pA1 ILE 298 HG23 0.03 -0.00 -0.16 -0.04 0.93 0.75 1n9pA1 ILE 298 HD13 -0.04 -0.01 -0.19 -0.04 0.88 0.61 1n9pA1 LEU 299 H 0.19 0.77 0.34 -0.55 8.37 9.12 1n9pA1 LEU 299 HA 0.13 0.34 1.12 -0.75 4.35 5.18 1n9pA1 LEU 299 HB2 0.33 -0.01 -0.11 -0.04 1.64 1.81 1n9pA1 LEU 299 HB3 0.23 -0.04 0.10 -0.04 1.64 1.88 1n9pA1 LEU 299 HG 0.08 0.07 -0.21 -0.04 1.64 1.54 1n9pA1 LEU 299 HD13 0.02 0.01 -0.20 -0.04 0.93 0.71 1n9pA1 LEU 299 HD23 -0.00 -0.02 -0.37 -0.04 0.89 0.45 1n9pA1 GLU 300 H 0.06 0.67 0.30 -0.55 8.60 9.09 1n9pA1 GLU 300 HA 0.04 0.25 1.18 -0.75 4.29 5.01 1n9pA1 GLU 300 HB2 0.03 -0.07 0.26 -0.04 2.09 2.27 1n9pA1 GLU 300 HB3 0.03 0.08 0.13 -0.04 1.99 2.18 1n9pA1 GLU 300 HG2 0.03 0.02 -0.05 -0.04 2.34 2.30 1n9pA1 GLU 300 HG3 0.04 -0.05 -0.20 -0.04 2.34 2.09 1n9pA1 GLY 301 H 0.02 0.20 0.03 -0.55 8.43 8.13 1n9pA1 GLY 301 HA2 0.02 0.15 1.09 -0.51 4.01 4.77 1n9pA1 GLY 301 HA3 -0.00 0.06 0.25 -0.51 4.01 3.81 1n9pA1 ILE 302 H 0.02 0.68 0.17 -0.55 8.25 8.56 1n9pA1 ILE 302 HA 0.02 0.09 0.54 -0.75 4.18 4.08 1n9pA1 ILE 302 HB 0.03 -0.05 0.15 -0.04 1.89 1.99 1n9pA1 ILE 302 HG12 0.02 0.07 -0.13 -0.04 1.49 1.42 1n9pA1 ILE 302 HG13 0.03 -0.05 -0.14 -0.04 1.21 1.01 1n9pA1 ILE 302 HG23 0.03 0.03 -0.24 -0.04 0.93 0.71 1n9pA1 ILE 302 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.82 1n9pA1 VAL 303 H 0.01 0.16 0.03 -0.55 8.24 7.90 1n9pA1 VAL 303 HA 0.01 0.23 0.32 -0.75 4.13 3.93 1n9pA1 VAL 303 HB 0.01 -0.09 0.14 -0.04 2.12 2.14 1n9pA1 VAL 303 HG13 0.02 -0.07 -0.09 -0.04 0.97 0.79 1n9pA1 VAL 303 HG23 -0.00 0.05 -0.04 -0.04 0.95 0.92 1n9pA1 GLU 304 H 0.07 0.86 0.43 -0.55 8.60 9.41 1n9pA1 GLU 304 HA 0.06 0.07 0.40 -0.75 4.29 4.07 1n9pA1 GLU 304 HB2 0.08 -0.04 0.03 -0.04 2.09 2.12 1n9pA1 GLU 304 HB3 0.13 0.11 0.08 -0.04 1.99 2.27 1n9pA1 GLU 304 HG2 0.16 0.32 0.16 -0.04 2.34 2.93 1n9pA1 GLU 304 HG3 0.06 -0.14 0.04 -0.04 2.34 2.26 1n9pA1 THR 305 H 0.04 0.07 -0.14 -0.55 8.28 7.70 1n9pA1 THR 305 HA 0.02 0.11 0.36 -0.75 4.39 4.13 1n9pA1 THR 305 HB 0.01 0.02 -0.03 -0.04 4.32 4.28 1n9pA1 THR 305 HG23 0.01 0.00 0.02 -0.04 1.22 1.21 1n9pA1 THR 306 H 0.02 0.01 -0.16 -0.55 8.28 7.60 1n9pA1 THR 306 HA 0.01 0.20 0.90 -0.75 4.39 4.75 1n9pA1 THR 306 HB 0.01 0.01 0.04 -0.04 4.32 4.34 1n9pA1 THR 306 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.13 1n9pA1 GLY 307 H 0.02 0.32 -0.03 -0.55 8.43 8.20 1n9pA1 GLY 307 HA2 0.02 0.11 0.15 -0.51 4.01 3.78 1n9pA1 GLY 307 HA3 0.02 0.17 0.64 -0.51 4.01 4.32 1n9pA1 THR 309 HA 0.01 0.01 0.25 -0.75 4.39 3.90 1n9pA1 THR 309 HB 0.01 -0.02 0.12 -0.04 4.32 4.39 1n9pA1 THR 309 HG23 0.01 -0.03 -0.12 -0.04 1.22 1.04 1n9pA1 CYS 310 H 0.01 0.52 0.29 -0.55 8.50 8.77 1n9pA1 CYS 310 HA 0.01 0.13 0.74 -0.75 4.58 4.71 1n9pA1 CYS 310 HB2 0.00 -0.06 0.18 -0.04 2.97 3.06 1n9pA1 CYS 310 HB3 0.00 0.03 -0.11 -0.04 2.97 2.85 1n9pA1 GLN 311 H 0.02 0.24 0.24 -0.55 8.47 8.42 1n9pA1 GLN 311 HA 0.04 0.28 0.95 -0.75 4.36 4.87 1n9pA1 GLN 311 HB2 0.02 0.04 -0.08 -0.04 2.15 2.09 1n9pA1 GLN 311 HB3 0.02 0.00 0.02 -0.04 2.02 2.02 1n9pA1 GLN 311 HG2 0.04 -0.00 -0.31 -0.04 2.40 2.10 1n9pA1 GLN 311 HG3 0.05 0.08 -0.08 -0.04 2.39 2.40 1n9pA1 GLN 311 HE21 0.01 -0.04 -0.09 -0.04 6.97 6.81 1n9pA1 GLN 311 HE22 0.02 0.04 -0.09 -0.04 7.69 7.61 1n9pA1 ALA 312 H 0.10 0.78 0.43 -0.55 8.40 9.16 1n9pA1 ALA 312 HA 0.10 0.11 0.87 -0.75 4.34 4.66 1n9pA1 ALA 312 HB3 0.11 0.01 0.02 -0.04 1.41 1.51 1n9pA1 ARG 313 H 0.13 0.23 0.24 -0.55 8.46 8.51 1n9pA1 ARG 313 HA -0.06 0.35 0.98 -0.75 4.34 4.85 1n9pA1 ARG 313 HB2 -0.03 -0.07 0.04 -0.04 1.90 1.80 1n9pA1 ARG 313 HB3 -0.10 0.05 0.15 -0.04 1.80 1.86 1n9pA1 ARG 313 HG2 -0.02 0.06 0.10 -0.04 1.67 1.77 1n9pA1 ARG 313 HG3 0.02 -0.09 -0.33 -0.04 1.67 1.23 1n9pA1 ARG 313 HD2 -0.04 0.01 -0.05 -0.04 3.22 3.09 1n9pA1 ARG 313 HD3 -0.02 -0.03 -0.08 -0.04 3.22 3.05 1n9pA1 THR 314 H -0.42 0.50 0.42 -0.55 8.28 8.23 1n9pA1 THR 314 HA -0.25 0.10 0.53 -0.75 4.39 4.01 1n9pA1 THR 314 HB -0.61 0.07 -0.14 -0.04 4.32 3.60 1n9pA1 THR 314 HG23 -1.08 0.00 -0.19 -0.04 1.22 -0.09 1n9pA1 SER 315 H -0.43 0.34 0.23 -0.55 8.46 8.05 1n9pA1 SER 315 HA -0.31 0.32 0.87 -0.75 4.49 4.62 1n9pA1 SER 315 HB2 -0.14 0.02 -0.08 -0.04 3.95 3.72 1n9pA1 SER 315 HB3 -0.16 -0.04 -0.09 -0.04 3.93 3.60 1n9pA1 TYR 316 H -0.01 0.46 0.17 -0.55 8.29 8.35 1n9pA1 TYR 316 HA 0.03 0.20 0.88 -0.75 4.56 4.90 1n9pA1 TYR 316 HB2 0.09 -0.10 0.16 -0.04 3.06 3.16 1n9pA1 TYR 316 HB3 0.12 0.06 -0.08 -0.04 2.98 3.04 1n9pA1 TYR 316 HD2 -0.05 0.03 -0.05 -0.04 7.15 7.03 1n9pA1 TYR 316 HE2 -0.34 0.06 -0.44 -0.04 6.85 6.09 1n9pA1 THR 317 H 0.06 0.16 0.09 -0.55 8.28 8.04 1n9pA1 THR 317 HA -0.03 0.29 0.83 -0.75 4.39 4.74 1n9pA1 THR 317 HB -0.10 -0.02 0.24 -0.04 4.32 4.41 1n9pA1 THR 317 HG23 -0.02 0.02 0.03 -0.04 1.22 1.21 1n9pA1 GLU 318 H -0.47 0.23 0.24 -0.55 8.60 8.06 1n9pA1 GLU 318 HA -0.67 0.08 0.30 -0.75 4.29 3.24 1n9pA1 GLU 318 HB2 -0.37 0.11 -0.03 -0.04 2.09 1.75 1n9pA1 GLU 318 HB3 -1.11 -0.15 0.04 -0.04 1.99 0.72 1n9pA1 GLU 318 HG2 -0.17 -0.03 -0.03 -0.04 2.34 2.07 1n9pA1 GLU 318 HG3 -0.18 0.39 0.04 -0.04 2.34 2.55 1n9pA1 ASP 319 H -0.10 0.01 -0.25 -0.55 8.40 7.50 1n9pA1 ASP 319 HA -0.04 0.22 0.49 -0.75 4.63 4.55 1n9pA1 ASP 319 HB2 -0.01 0.03 0.12 -0.04 2.71 2.80 1n9pA1 ASP 319 HB3 -0.04 0.03 0.07 -0.04 2.70 2.73 1n9pA1 GLU 320 H 0.05 0.49 -0.47 -0.55 8.60 8.11 1n9pA1 GLU 320 HA 0.18 0.17 0.77 -0.75 4.29 4.66 1n9pA1 GLU 320 HB2 0.23 -0.08 0.15 -0.04 2.09 2.35 1n9pA1 GLU 320 HB3 0.37 0.15 0.29 -0.04 1.99 2.76 1n9pA1 GLU 320 HG2 0.20 0.08 -0.01 -0.04 2.34 2.56 1n9pA1 GLU 320 HG3 0.09 -0.16 -0.24 -0.04 2.34 1.99 1n9pA1 VAL 321 H 0.07 0.37 -0.30 -0.55 8.24 7.83 1n9pA1 VAL 321 HA 0.05 0.09 0.72 -0.75 4.13 4.24 1n9pA1 VAL 321 HB 0.21 0.11 0.07 -0.04 2.12 2.47 1n9pA1 VAL 321 HG13 0.09 -0.03 -0.33 -0.04 0.97 0.66 1n9pA1 VAL 321 HG23 0.34 0.01 -0.23 -0.04 0.95 1.03 1n9pA1 LEU 322 H -0.07 0.77 0.16 -0.55 8.37 8.68 1n9pA1 LEU 322 HA -0.05 0.16 0.87 -0.75 4.35 4.58 1n9pA1 LEU 322 HB2 -0.29 -0.05 0.13 -0.04 1.64 1.39 1n9pA1 LEU 322 HB3 -0.52 0.01 -0.07 -0.04 1.64 1.02 1n9pA1 LEU 322 HG -0.28 0.12 -0.15 -0.04 1.64 1.29 1n9pA1 LEU 322 HD13 -0.70 -0.02 -0.10 -0.04 0.93 0.06 1n9pA1 LEU 322 HD23 -0.36 0.02 -0.21 -0.04 0.89 0.29 1n9pA1 TRP 323 H 0.22 0.24 0.14 -0.55 7.97 8.02 1n9pA1 TRP 323 HA -0.03 0.06 0.56 -0.75 4.62 4.46 1n9pA1 TRP 323 HB2 -0.04 0.05 0.10 -0.04 3.23 3.30 1n9pA1 TRP 323 HB3 -0.03 -0.01 0.11 -0.04 3.23 3.26 1n9pA1 TRP 323 HD1 -0.05 -0.01 -0.26 -0.04 7.22 6.87 1n9pA1 TRP 323 HE1 -0.07 0.22 -0.17 -0.04 10.20 10.14 1n9pA1 TRP 323 HE3 -0.07 0.02 -0.19 -0.04 7.59 7.32 1n9pA1 TRP 323 HZ2 -0.03 0.23 -0.15 -0.04 7.44 7.44 1n9pA1 TRP 323 HZ3 -0.10 -0.00 -0.38 -0.04 7.13 6.60 1n9pA1 TRP 323 HH2 -0.03 0.14 -0.04 -0.04 7.19 7.22 1n9pA1 GLY 324 H -0.55 0.72 0.41 -0.55 8.43 8.47 1n9pA1 GLY 324 HA2 -0.12 0.01 0.43 -0.51 4.01 3.82 1n9pA1 GLY 324 HA3 0.09 0.03 0.55 -0.51 4.01 4.18 1n9pA1 HIS 325 H -0.05 0.23 -0.25 -0.55 8.41 7.79 1n9pA1 HIS 325 HA -0.27 0.23 0.90 -0.75 4.63 4.74 1n9pA1 HIS 325 HB2 -0.21 0.11 -0.08 -0.04 3.26 3.04 1n9pA1 HIS 325 HB3 -0.31 -0.03 -0.18 -0.04 3.20 2.64 1n9pA1 HIS 325 HD2 -0.05 0.21 -0.36 -0.04 6.97 6.72 1n9pA1 HIS 325 HE1 -0.00 -0.01 -0.14 -0.04 7.75 7.54 1n9pA1 ARG 326 H -0.57 0.50 0.27 -0.55 8.46 8.11 1n9pA1 ARG 326 HA -0.31 0.11 0.76 -0.75 4.34 4.15 1n9pA1 ARG 326 HB2 -0.50 0.00 -0.24 -0.04 1.90 1.12 1n9pA1 ARG 326 HB3 -1.43 0.02 -0.02 -0.04 1.80 0.33 1n9pA1 ARG 326 HG2 -0.31 0.20 -0.19 -0.04 1.67 1.33 1n9pA1 ARG 326 HG3 -0.20 -0.03 0.01 -0.04 1.67 1.41 1n9pA1 ARG 326 HD2 -0.25 -0.03 -0.10 -0.04 3.22 2.80 1n9pA1 ARG 326 HD3 -0.03 -0.02 -0.06 -0.04 3.22 3.06 1n9pA1 PHE 327 H 0.01 0.12 0.06 -0.55 8.34 7.98 1n9pA1 PHE 327 HA 0.03 0.16 0.68 -0.75 4.62 4.74 1n9pA1 PHE 327 HB2 -0.06 -0.09 0.04 -0.04 3.15 3.00 1n9pA1 PHE 327 HB3 -0.00 0.19 -0.05 -0.04 3.06 3.16 1n9pA1 PHE 327 HD2 -0.03 0.10 -0.07 -0.04 7.28 7.24 1n9pA1 PHE 327 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.32 1n9pA1 PHE 327 HZ 0.05 0.29 0.09 -0.04 7.32 7.72 1n9pA1 PHE 328 H 0.50 0.57 0.23 -0.55 8.34 9.09 1n9pA1 PHE 328 HA 0.31 0.02 0.48 -0.75 4.62 4.68 1n9pA1 PHE 328 HB2 0.18 0.13 0.08 -0.04 3.15 3.49 1n9pA1 PHE 328 HB3 0.12 0.07 -0.03 -0.04 3.06 3.17 1n9pA1 PHE 328 HD2 0.11 0.02 -0.34 -0.04 7.28 7.03 1n9pA1 PHE 328 HE2 0.01 0.05 -0.17 -0.04 7.38 7.23 1n9pA1 PHE 328 HZ -0.03 -0.04 -0.07 -0.04 7.32 7.13 1n9pA1 PRO 329 HA 0.09 0.06 0.49 -0.51 4.44 4.58 1n9pA1 PRO 329 HB2 0.08 0.02 0.03 -0.04 2.28 2.38 1n9pA1 PRO 329 HB3 0.09 0.03 0.09 -0.04 2.02 2.19 1n9pA1 PRO 329 HG2 0.15 0.00 0.06 -0.04 2.03 2.19 1n9pA1 PRO 329 HG3 0.11 0.01 0.06 -0.04 2.03 2.17 1n9pA1 PRO 329 HD2 0.34 0.04 0.20 -0.04 3.68 4.22 1n9pA1 PRO 329 HD3 0.17 0.17 0.16 -0.04 3.65 4.10 1n9pA1 VAL 330 H 0.03 0.08 0.15 -0.55 8.24 7.96 1n9pA1 VAL 330 HA 0.04 0.23 0.94 -0.75 4.13 4.59 1n9pA1 VAL 330 HB -0.09 -0.17 0.02 -0.04 2.12 1.84 1n9pA1 VAL 330 HG13 0.03 0.04 -0.31 -0.04 0.97 0.69 1n9pA1 VAL 330 HG23 -0.05 0.01 -0.08 -0.04 0.95 0.79 1n9pA1 ILE 331 H 0.04 0.03 0.10 -0.55 8.25 7.87 1n9pA1 ILE 331 HA 0.08 0.47 1.08 -0.75 4.18 5.05 1n9pA1 ILE 331 HB 0.06 -0.05 0.08 -0.04 1.89 1.94 1n9pA1 ILE 331 HG12 0.08 0.06 -0.11 -0.04 1.49 1.49 1n9pA1 ILE 331 HG13 0.01 -0.15 -0.18 -0.04 1.21 0.84 1n9pA1 ILE 331 HG23 0.29 0.00 -0.14 -0.04 0.93 1.05 1n9pA1 ILE 331 HD13 -0.07 0.02 -0.06 -0.04 0.88 0.73 1n9pA1 SER 332 H 0.14 0.58 0.36 -0.55 8.46 9.00 1n9pA1 SER 332 HA 0.13 0.11 0.57 -0.75 4.49 4.55 1n9pA1 SER 332 HB2 0.07 -0.07 0.05 -0.04 3.95 3.96 1n9pA1 SER 332 HB3 0.07 0.11 -0.26 -0.04 3.93 3.81 1n9pA1 LEU 333 H 0.08 0.21 0.09 -0.55 8.37 8.20 1n9pA1 LEU 333 HA -0.03 0.42 0.98 -0.75 4.35 4.98 1n9pA1 LEU 333 HB2 0.04 0.06 -0.11 -0.04 1.64 1.58 1n9pA1 LEU 333 HB3 0.01 -0.01 0.15 -0.04 1.64 1.75 1n9pA1 LEU 333 HG -0.16 -0.17 -0.24 -0.04 1.64 1.03 1n9pA1 LEU 333 HD13 -0.82 0.05 -0.41 -0.04 0.93 -0.29 1n9pA1 LEU 333 HD23 -0.14 0.01 -0.04 -0.04 0.89 0.68 1n9pA1 GLU 334 H 0.02 0.53 0.07 -0.55 8.60 8.66 1n9pA1 GLU 334 HA 0.00 0.15 0.97 -0.75 4.29 4.66 1n9pA1 GLU 334 HB2 0.04 0.03 0.10 -0.04 2.09 2.22 1n9pA1 GLU 334 HB3 0.04 0.02 0.08 -0.04 1.99 2.09 1n9pA1 GLU 334 HG2 0.02 0.01 -0.03 -0.04 2.34 2.30 1n9pA1 GLU 334 HG3 0.02 0.03 0.02 -0.04 2.34 2.37 1n9pA1 GLU 335 H -0.04 0.16 -0.01 -0.55 8.60 8.17 1n9pA1 GLU 335 HA -0.07 0.02 0.34 -0.75 4.29 3.82 1n9pA1 GLU 335 HB2 0.01 -0.04 -0.10 -0.04 2.09 1.92 1n9pA1 GLU 335 HB3 0.09 0.28 0.32 -0.04 1.99 2.64 1n9pA1 GLU 335 HG2 0.01 -0.00 0.04 -0.04 2.34 2.35 1n9pA1 GLU 335 HG3 -0.05 0.02 0.11 -0.04 2.34 2.38 1n9pA1 GLY 336 H -0.19 0.08 -0.01 -0.55 8.43 7.76 1n9pA1 GLY 336 HA2 -0.33 -0.01 0.27 -0.51 4.01 3.42 1n9pA1 GLY 336 HA3 -0.38 0.10 0.34 -0.51 4.01 3.56 1n9pA1 PHE 337 H -0.10 0.01 -0.98 -0.55 8.34 6.72 1n9pA1 PHE 337 HA -0.20 0.23 0.87 -0.75 4.62 4.77 1n9pA1 PHE 337 HB2 -0.09 0.08 -0.03 -0.04 3.15 3.07 1n9pA1 PHE 337 HB3 -0.07 0.01 -0.15 -0.04 3.06 2.80 1n9pA1 PHE 337 HD2 -0.06 0.07 -0.01 -0.04 7.28 7.23 1n9pA1 PHE 337 HE2 -0.04 -0.03 -0.02 -0.04 7.38 7.25 1n9pA1 PHE 337 HZ -0.03 -0.05 -0.02 -0.04 7.32 7.18 1n9pA1 PHE 338 H -0.05 0.36 0.12 -0.55 8.34 8.22 1n9pA1 PHE 338 HA -0.09 0.19 0.80 -0.75 4.62 4.76 1n9pA1 PHE 338 HB2 -0.48 0.28 0.33 -0.04 3.15 3.24 1n9pA1 PHE 338 HB3 -0.45 -0.01 0.06 -0.04 3.06 2.62 1n9pA1 PHE 338 HD2 -0.38 0.15 -0.09 -0.04 7.28 6.91 1n9pA1 PHE 338 HE2 -0.11 -0.07 -0.53 -0.04 7.38 6.63 1n9pA1 PHE 338 HZ -0.03 0.16 -0.20 -0.04 7.32 7.21 1n9pA1 LYS 339 H 0.12 0.56 0.33 -0.55 8.42 8.87 1n9pA1 LYS 339 HA 0.03 0.24 0.95 -0.75 4.32 4.79 1n9pA1 LYS 339 HB2 0.05 -0.09 0.00 -0.04 1.87 1.80 1n9pA1 LYS 339 HB3 0.03 0.03 -0.05 -0.04 1.79 1.76 1n9pA1 LYS 339 HG2 -0.03 0.04 -0.05 -0.04 1.46 1.38 1n9pA1 LYS 339 HG3 0.06 -0.01 -0.29 -0.04 1.46 1.18 1n9pA1 LYS 339 HD2 0.05 0.10 0.03 -0.04 1.69 1.83 1n9pA1 LYS 339 HD3 0.05 -0.14 -0.02 -0.04 1.68 1.52 1n9pA1 LYS 339 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.89 1n9pA1 LYS 339 HE3 0.02 -0.00 -0.09 -0.04 2.99 2.88 1n9pA1 VAL 340 H 0.02 0.61 0.36 -0.55 8.24 8.68 1n9pA1 VAL 340 HA -0.03 0.37 0.97 -0.75 4.13 4.68 1n9pA1 VAL 340 HB 0.06 -0.13 0.18 -0.04 2.12 2.19 1n9pA1 VAL 340 HG13 -0.59 -0.02 -0.15 -0.04 0.97 0.17 1n9pA1 VAL 340 HG23 0.02 0.02 -0.14 -0.04 0.95 0.81 1n9pA1 ASP 341 H -0.04 0.77 0.23 -0.55 8.40 8.81 1n9pA1 ASP 341 HA 0.05 0.10 0.81 -0.75 4.63 4.83 1n9pA1 ASP 341 HB2 0.02 0.04 -0.00 -0.04 2.71 2.73 1n9pA1 ASP 341 HB3 0.02 0.11 0.21 -0.04 2.70 2.99 1n9pA1 TYR 342 H 0.23 0.29 0.10 -0.55 8.29 8.37 1n9pA1 TYR 342 HA 0.15 0.15 0.41 -0.75 4.56 4.51 1n9pA1 TYR 342 HB2 0.01 0.02 0.10 -0.04 3.06 3.15 1n9pA1 TYR 342 HB3 -0.04 0.03 0.10 -0.04 2.98 3.04 1n9pA1 TYR 342 HD2 -0.19 0.02 0.05 -0.04 7.15 6.99 1n9pA1 TYR 342 HE2 0.00 -0.02 0.01 -0.04 6.85 6.80 1n9pA1 SER 343 H 0.12 0.09 -0.37 -0.55 8.46 7.76 1n9pA1 SER 343 HA 0.13 0.11 0.45 -0.75 4.49 4.43 1n9pA1 SER 343 HB2 0.06 0.03 0.09 -0.04 3.95 4.08 1n9pA1 SER 343 HB3 0.07 -0.02 0.05 -0.04 3.93 3.99 1n9pA1 GLN 344 H 0.10 0.36 -0.41 -0.55 8.47 7.97 1n9pA1 GLN 344 HA 0.05 0.14 0.81 -0.75 4.36 4.60 1n9pA1 GLN 344 HB2 0.06 0.16 0.01 -0.04 2.15 2.33 1n9pA1 GLN 344 HB3 0.05 0.03 0.06 -0.04 2.02 2.12 1n9pA1 GLN 344 HG2 -0.01 -0.11 -0.14 -0.04 2.40 2.09 1n9pA1 GLN 344 HG3 -0.07 0.05 -0.04 -0.04 2.39 2.29 1n9pA1 GLN 344 HE21 -0.07 0.01 -0.11 -0.04 6.97 6.76 1n9pA1 GLN 344 HE22 -0.02 -0.12 -0.27 -0.04 7.69 7.23 1n9pA1 PHE 345 H 0.25 0.30 -0.34 -0.55 8.34 8.00 1n9pA1 PHE 345 HA -0.02 0.08 0.31 -0.75 4.62 4.24 1n9pA1 PHE 345 HB2 0.06 -0.11 0.16 -0.04 3.15 3.22 1n9pA1 PHE 345 HB3 -0.11 0.05 0.14 -0.04 3.06 3.10 1n9pA1 PHE 345 HD2 -0.68 -0.04 -0.16 -0.04 7.28 6.37 1n9pA1 PHE 345 HE2 -0.01 0.12 -0.65 -0.04 7.38 6.80 1n9pA1 PHE 345 HZ 0.00 -0.07 -0.46 -0.04 7.32 6.75 1n9pA1 HIS 346 H 0.29 0.09 -0.20 -0.55 8.41 8.05 1n9pA1 HIS 346 HA 0.23 0.13 0.64 -0.75 4.63 4.88 1n9pA1 HIS 346 HB2 0.20 0.02 -0.00 -0.04 3.26 3.44 1n9pA1 HIS 346 HB3 0.18 -0.04 0.14 -0.04 3.20 3.43 1n9pA1 HIS 346 HD2 0.23 -0.02 0.02 -0.04 6.97 7.15 1n9pA1 HIS 346 HE1 0.35 0.44 0.09 -0.04 7.75 8.59 1n9pA1 ALA 347 H 0.26 0.12 -0.52 -0.55 8.40 7.71 1n9pA1 ALA 347 HA 0.28 0.03 0.56 -0.75 4.34 4.45 1n9pA1 ALA 347 HB3 0.11 0.03 0.07 -0.04 1.41 1.58 1n9pA1 THR 348 H 0.33 0.20 0.25 -0.55 8.28 8.50 1n9pA1 THR 348 HA 0.09 0.26 0.90 -0.75 4.39 4.89 1n9pA1 THR 348 HB -0.15 -0.04 -0.14 -0.04 4.32 3.95 1n9pA1 THR 348 HG23 -0.53 0.03 -0.35 -0.04 1.22 0.32 1n9pA1 PHE 349 H -0.39 0.65 0.32 -0.55 8.34 8.37 1n9pA1 PHE 349 HA -0.02 0.10 0.78 -0.75 4.62 4.73 1n9pA1 PHE 349 HB2 -0.14 -0.01 0.09 -0.04 3.15 3.06 1n9pA1 PHE 349 HB3 -0.27 0.00 -0.13 -0.04 3.06 2.62 1n9pA1 PHE 349 HD2 -0.84 0.08 -0.23 -0.04 7.28 6.25 1n9pA1 PHE 349 HE2 -0.30 0.04 -0.19 -0.04 7.38 6.89 1n9pA1 PHE 349 HZ -0.18 -0.03 -0.10 -0.04 7.32 6.98 1n9pA1 GLU 350 H -0.15 0.08 0.14 -0.55 8.60 8.13 1n9pA1 GLU 350 HA -0.69 0.24 0.68 -0.75 4.29 3.77 1n9pA1 GLU 350 HB2 -0.37 -0.06 0.09 -0.04 2.09 1.71 1n9pA1 GLU 350 HB3 -0.12 -0.07 0.06 -0.04 1.99 1.82 1n9pA1 GLU 350 HG2 -0.13 0.09 -0.06 -0.04 2.34 2.20 1n9pA1 GLU 350 HG3 -0.23 0.09 -0.02 -0.04 2.34 2.13 1n9pA1 VAL 351 H -0.23 0.92 0.41 -0.55 8.24 8.78 1n9pA1 VAL 351 HA -0.03 0.11 0.76 -0.75 4.13 4.21 1n9pA1 VAL 351 HB -0.07 0.02 -0.00 -0.04 2.12 2.02 1n9pA1 VAL 351 HG13 -0.16 -0.01 -0.22 -0.04 0.97 0.54 1n9pA1 VAL 351 HG23 -0.23 -0.00 -0.21 -0.04 0.95 0.47 1n9pA1 PRO 352 HA -0.00 0.01 0.50 -0.51 4.44 4.44 1n9pA1 PRO 352 HB2 0.00 0.00 0.14 -0.04 2.28 2.39 1n9pA1 PRO 352 HB3 0.01 0.01 0.07 -0.04 2.02 2.06 1n9pA1 PRO 352 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 1n9pA1 PRO 352 HG3 0.00 0.03 0.06 -0.04 2.03 2.07 1n9pA1 PRO 352 HD2 -0.00 0.09 0.19 -0.04 3.68 3.92 1n9pA1 PRO 352 HD3 -0.00 0.15 0.17 -0.04 3.65 3.92 1n9pA1 THR 353 H 0.04 0.19 0.28 -0.55 8.28 8.24 1n9pA1 THR 353 HA 0.01 0.18 0.88 -0.75 4.39 4.71 1n9pA1 THR 353 HB 0.10 -0.04 0.15 -0.04 4.32 4.49 1n9pA1 THR 353 HG23 -0.09 0.06 0.02 -0.04 1.22 1.16 1n9pA1 PRO 354 HA 0.03 0.07 0.52 -0.51 4.44 4.55 1n9pA1 PRO 354 HB2 0.22 0.05 0.09 -0.04 2.28 2.60 1n9pA1 PRO 354 HB3 0.29 0.01 0.10 -0.04 2.02 2.37 1n9pA1 PRO 354 HG2 0.10 0.06 0.05 -0.04 2.03 2.19 1n9pA1 PRO 354 HG3 0.10 0.03 0.04 -0.04 2.03 2.16 1n9pA1 PRO 354 HD2 0.05 0.10 0.19 -0.04 3.68 3.98 1n9pA1 PRO 354 HD3 0.04 0.19 0.14 -0.04 3.65 3.99 1n9pA1 PRO 355 HA -0.24 0.13 0.55 -0.51 4.44 4.37 1n9pA1 PRO 355 HB2 -0.43 -0.09 0.09 -0.04 2.28 1.81 1n9pA1 PRO 355 HB3 -0.30 0.09 0.15 -0.04 2.02 1.91 1n9pA1 PRO 355 HG2 -1.28 -0.00 0.04 -0.04 2.03 0.74 1n9pA1 PRO 355 HG3 -0.47 0.04 0.08 -0.04 2.03 1.65 1n9pA1 PRO 355 HD2 -0.48 0.06 0.26 -0.04 3.68 3.48 1n9pA1 PRO 355 HD3 -0.19 0.22 0.26 -0.04 3.65 3.91 1n9pA1 TYR 356 H -0.27 0.07 -0.29 -0.55 8.29 7.25 1n9pA1 TYR 356 HA -0.04 -0.03 0.46 -0.75 4.56 4.19 1n9pA1 TYR 356 HB2 0.06 0.07 -0.08 -0.04 3.06 3.07 1n9pA1 TYR 356 HB3 0.01 -0.03 -0.01 -0.04 2.98 2.92 1n9pA1 TYR 356 HD2 0.01 -0.00 -0.02 -0.04 7.15 7.10 1n9pA1 TYR 356 HE2 -0.00 0.01 -0.00 -0.04 6.85 6.82 1n9pA1 SER 357 H 0.12 0.00 0.12 -0.55 8.46 8.16 1n9pA1 SER 357 HA 0.27 0.43 0.48 -0.75 4.49 4.91 1n9pA1 SER 357 HB2 0.04 0.03 -0.18 -0.04 3.95 3.80 1n9pA1 SER 357 HB3 0.03 0.01 -0.48 -0.04 3.93 3.46 1n9pA1 VAL 358 H 0.11 0.31 0.18 -0.55 8.24 8.29 1n9pA1 VAL 358 HA 0.09 0.09 0.39 -0.75 4.13 3.95 1n9pA1 VAL 358 HB 0.21 0.04 0.09 -0.04 2.12 2.41 1n9pA1 VAL 358 HG13 0.19 0.02 -0.08 -0.04 0.97 1.06 1n9pA1 VAL 358 HG23 0.10 0.04 0.06 -0.04 0.95 1.11 1n9pA1 LYS 359 H -0.32 0.55 -0.01 -0.55 8.42 8.08 1n9pA1 LYS 359 HA -0.53 0.06 0.33 -0.75 4.32 3.42 1n9pA1 LYS 359 HB2 -1.37 0.02 -0.17 -0.04 1.87 0.31 1n9pA1 LYS 359 HB3 -0.36 -0.07 -0.01 -0.04 1.79 1.31 1n9pA1 LYS 359 HG2 -0.19 0.02 -0.19 -0.04 1.46 1.06 1n9pA1 LYS 359 HG3 -0.37 0.01 -0.03 -0.04 1.46 1.03 1n9pA1 LYS 359 HD2 -0.21 -0.01 -0.09 -0.04 1.69 1.34 1n9pA1 LYS 359 HD3 -0.13 -0.00 -0.07 -0.04 1.68 1.44 1n9pA1 LYS 359 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 1n9pA1 LYS 359 HE3 0.10 0.00 -0.04 -0.04 2.99 3.02 1n9pA1 GLU 360 H -0.09 0.04 -0.32 -0.55 8.60 7.68 1n9pA1 GLU 360 HA -0.06 0.05 0.35 -0.75 4.29 3.87 1n9pA1 GLU 360 HB2 0.06 0.07 0.11 -0.04 2.09 2.29 1n9pA1 GLU 360 HB3 -0.02 0.05 0.01 -0.04 1.99 1.99 1n9pA1 GLU 360 HG2 -0.02 0.06 0.02 -0.04 2.34 2.36 1n9pA1 GLU 360 HG3 -0.03 -0.06 0.02 -0.04 2.34 2.23 1n9pA1 GLN 361 H 0.01 0.46 -0.24 -0.55 8.47 8.15 1n9pA1 GLN 361 HA -0.09 0.00 0.36 -0.75 4.36 3.88 1n9pA1 GLN 361 HB2 0.04 0.11 0.15 -0.04 2.15 2.42 1n9pA1 GLN 361 HB3 0.02 -0.00 0.00 -0.04 2.02 2.00 1n9pA1 GLN 361 HG2 0.10 -0.07 -0.04 -0.04 2.40 2.35 1n9pA1 GLN 361 HG3 0.14 0.16 -0.19 -0.04 2.39 2.45 1n9pA1 GLN 361 HE21 0.10 -0.02 -0.05 -0.04 6.97 6.96 1n9pA1 GLN 361 HE22 0.20 -0.07 -0.07 -0.04 7.69 7.71 1n9pA1 GLU 362 H 0.00 0.43 -0.18 -0.55 8.60 8.31 1n9pA1 GLU 362 HA 0.02 0.05 0.50 -0.75 4.29 4.10 1n9pA1 GLU 362 HB2 0.08 0.06 0.14 -0.04 2.09 2.32 1n9pA1 GLU 362 HB3 0.07 -0.08 0.02 -0.04 1.99 1.96 1n9pA1 GLU 362 HG2 0.07 -0.02 0.03 -0.04 2.34 2.38 1n9pA1 GLU 362 HG3 0.09 0.10 0.05 -0.04 2.34 2.54 1n9pA1 GLU 363 H -0.03 0.39 -0.24 -0.55 8.60 8.17 1n9pA1 GLU 363 HA -0.01 -0.04 0.34 -0.75 4.29 3.83 1n9pA1 GLU 363 HB2 -0.05 0.11 0.20 -0.04 2.09 2.31 1n9pA1 GLU 363 HB3 -0.03 -0.07 0.12 -0.04 1.99 1.96 1n9pA1 GLU 363 HG2 -0.01 -0.06 0.00 -0.04 2.34 2.24 1n9pA1 GLU 363 HG3 -0.03 0.16 -0.03 -0.04 2.34 2.40 1n9pA1 LEU 365 HA -0.02 -0.11 0.30 -0.75 4.35 3.77 1n9pA1 LEU 365 HB2 -0.00 0.04 0.17 -0.04 1.64 1.81 1n9pA1 LEU 365 HB3 -0.00 -0.10 -0.05 -0.04 1.64 1.45 1n9pA1 LEU 365 HG -0.01 0.17 0.11 -0.04 1.64 1.86 1n9pA1 LEU 365 HD13 0.01 -0.04 -0.02 -0.04 0.93 0.83 1n9pA1 LEU 365 HD23 -0.01 -0.03 0.04 -0.04 0.89 0.85 1n9pA1 LEU 366 H -0.01 0.53 -0.89 -0.55 8.37 7.45 1n9pA1 LEU 366 HA -0.00 -0.07 0.28 -0.75 4.35 3.80 1n9pA1 LEU 366 HB2 -0.00 0.22 0.18 -0.04 1.64 1.99 1n9pA1 LEU 366 HB3 0.00 -0.12 0.16 -0.04 1.64 1.64 1n9pA1 LEU 366 HG 0.01 0.18 0.03 -0.04 1.64 1.82 1n9pA1 LEU 366 HD13 0.02 -0.05 0.00 -0.04 0.93 0.86 1n9pA1 LEU 366 HD23 0.01 -0.04 0.02 -0.04 0.89 0.84 1n9pA1 SER 368 HA -0.02 -0.13 0.22 -0.75 4.49 3.81 1n9pA1 SER 368 HB2 -0.02 -0.12 0.06 -0.04 3.95 3.83 1n9pA1 SER 368 HB3 -0.02 -0.01 0.07 -0.04 3.93 3.92 1n9pA1 SER 369 H -0.01 0.47 -0.22 -0.55 8.46 8.16 1n9pA1 SER 369 HA -0.00 0.02 0.56 -0.75 4.49 4.31 1n9pA1 SER 369 HB2 -0.00 -0.14 0.09 -0.04 3.95 3.86 1n9pA1 SER 369 HB3 -0.00 0.08 0.13 -0.04 3.93 4.10 1n9pA1 PRO 370 HA -0.00 0.14 0.39 -0.51 4.44 4.46 1n9pA1 PRO 370 HB2 -0.00 -0.04 0.09 -0.04 2.28 2.28 1n9pA1 PRO 370 HB3 -0.00 0.05 0.08 -0.04 2.02 2.10 1n9pA1 PRO 370 HG2 -0.00 -0.03 0.10 -0.04 2.03 2.05 1n9pA1 PRO 370 HG3 -0.00 0.00 0.09 -0.04 2.03 2.08 1n9pA1 PRO 370 HD2 -0.00 0.03 0.27 -0.04 3.68 3.93 1n9pA1 PRO 370 HD3 -0.00 0.37 0.28 -0.04 3.65 4.25