============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 16 0.900 6.738 -10.368 -1.116 -99.200 -91.000 HIS 19 0.900 6.450 -19.651 0.761 -99.200 -91.000 PHE 41 1.000 -3.244 11.494 13.357 -99.200 -91.000 TYR 44 0.840 1.410 13.092 8.947 -99.200 -91.000 TYR 45 0.840 -1.114 15.467 15.216 -99.200 -91.000 PHE 52 1.000 -2.219 18.137 11.218 -99.200 -91.000 PHE 67 1.000 -8.148 5.489 4.736 -99.200 -91.000 PHE 70 1.000 -10.523 -4.414 5.434 -99.200 -91.000 HIS 71 0.900 -17.977 -1.280 7.131 -99.200 -91.000 TYR 84 0.840 -2.180 -4.776 -2.955 -99.200 -91.000 TYR 89 0.840 -6.309 5.361 -0.064 -99.200 -91.000 HIS 112 0.900 12.452 11.463 5.308 -99.200 -91.000 TYR 137 0.840 -9.095 -15.281 -3.099 -99.200 -91.000 HIS 141 0.900 -11.888 -6.471 -11.901 -99.200 -91.000 HIS 150 0.900 -3.559 14.035 -1.300 -99.200 -91.000 PHE 156 1.000 -8.575 23.221 6.194 -99.200 -91.000 TYR 169 0.840 -2.235 3.776 8.482 -99.200 -91.000 PHE 180 1.000 -4.774 -8.231 7.155 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7mA20 SER 1 HA 0.00 -0.08 0.18 -0.75 4.49 3.84 1a7mA20 SER 1 HB2 0.00 -0.04 -0.06 -0.04 3.95 3.81 1a7mA20 SER 1 HB3 0.00 -0.06 0.03 -0.04 3.93 3.86 1a7mA20 PRO 2 HA 0.01 0.05 0.70 -0.51 4.44 4.68 1a7mA20 PRO 2 HB2 0.02 -0.02 -0.02 -0.04 2.28 2.22 1a7mA20 PRO 2 HB3 0.01 -0.03 0.06 -0.04 2.02 2.03 1a7mA20 PRO 2 HG2 0.02 0.05 0.11 -0.04 2.03 2.18 1a7mA20 PRO 2 HG3 0.02 -0.03 0.07 -0.04 2.03 2.05 1a7mA20 PRO 2 HD2 0.01 0.23 0.19 -0.04 3.68 4.07 1a7mA20 PRO 2 HD3 0.01 0.01 0.13 -0.04 3.65 3.75 1a7mA20 LEU 3 H 0.01 0.12 0.07 -0.55 8.37 8.02 1a7mA20 LEU 3 HA 0.01 0.20 0.81 -0.75 4.35 4.62 1a7mA20 LEU 3 HB2 0.00 -0.03 0.08 -0.04 1.64 1.65 1a7mA20 LEU 3 HB3 0.01 0.03 0.05 -0.04 1.64 1.68 1a7mA20 LEU 3 HG 0.00 -0.06 -0.05 -0.04 1.64 1.50 1a7mA20 LEU 3 HD13 0.00 0.00 -0.00 -0.04 0.93 0.90 1a7mA20 LEU 3 HD23 0.00 0.09 -0.27 -0.04 0.89 0.66 1a7mA20 PRO 4 HA 0.01 0.09 0.50 -0.51 4.44 4.53 1a7mA20 PRO 4 HB2 0.02 -0.08 0.08 -0.04 2.28 2.26 1a7mA20 PRO 4 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 1a7mA20 PRO 4 HG2 0.02 -0.04 -0.02 -0.04 2.03 1.95 1a7mA20 PRO 4 HG3 0.03 0.09 0.02 -0.04 2.03 2.13 1a7mA20 PRO 4 HD2 0.01 0.17 0.18 -0.04 3.68 4.01 1a7mA20 PRO 4 HD3 0.02 0.17 -0.09 -0.04 3.65 3.72 1a7mA20 ILE 5 H 0.01 0.09 0.12 -0.55 8.25 7.92 1a7mA20 ILE 5 HA 0.01 0.08 0.30 -0.75 4.18 3.81 1a7mA20 ILE 5 HB 0.01 -0.06 0.04 -0.04 1.89 1.84 1a7mA20 ILE 5 HG12 0.01 -0.05 0.13 -0.04 1.49 1.53 1a7mA20 ILE 5 HG13 0.00 0.01 0.05 -0.04 1.21 1.24 1a7mA20 ILE 5 HG23 0.00 0.01 -0.06 -0.04 0.93 0.84 1a7mA20 ILE 5 HD13 0.00 0.02 0.04 -0.04 0.88 0.90 1a7mA20 THR 6 H 0.01 -0.08 -0.62 -0.55 8.28 7.04 1a7mA20 THR 6 HA 0.01 -0.12 0.17 -0.75 4.39 3.70 1a7mA20 THR 6 HB 0.01 0.15 -0.13 -0.04 4.32 4.31 1a7mA20 THR 6 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.13 1a7mA20 PRO 7 HA 0.01 0.16 0.22 -0.51 4.44 4.32 1a7mA20 PRO 7 HB2 0.01 0.08 -0.12 -0.04 2.28 2.21 1a7mA20 PRO 7 HB3 0.00 0.04 0.00 -0.04 2.02 2.03 1a7mA20 PRO 7 HG2 0.01 -0.18 -0.03 -0.04 2.03 1.78 1a7mA20 PRO 7 HG3 0.01 0.09 -0.04 -0.04 2.03 2.04 1a7mA20 PRO 7 HD2 0.01 0.01 -0.01 -0.04 3.68 3.65 1a7mA20 PRO 7 HD3 0.01 0.09 -0.23 -0.04 3.65 3.47 1a7mA20 VAL 8 H 0.01 -0.06 -0.23 -0.55 8.24 7.41 1a7mA20 VAL 8 HA 0.01 -0.29 0.17 -0.75 4.13 3.26 1a7mA20 VAL 8 HB 0.01 0.23 0.44 -0.04 2.12 2.76 1a7mA20 VAL 8 HG13 0.01 -0.03 -0.28 -0.04 0.97 0.63 1a7mA20 VAL 8 HG23 0.01 0.05 -0.26 -0.04 0.95 0.71 1a7mA20 ASN 9 H 0.01 -0.13 0.00 -0.55 8.53 7.86 1a7mA20 ASN 9 HA 0.01 0.34 0.68 -0.75 4.76 5.03 1a7mA20 ASN 9 HB2 0.02 0.10 -0.97 -0.04 2.88 1.99 1a7mA20 ASN 9 HB3 0.02 0.18 -0.44 -0.04 2.79 2.50 1a7mA20 ASN 9 HD21 0.02 0.12 -0.02 -0.04 7.03 7.11 1a7mA20 ASN 9 HD22 0.02 -0.02 0.07 -0.04 7.74 7.77 1a7mA20 ALA 10 H 0.01 -0.22 0.01 -0.55 8.40 7.66 1a7mA20 ALA 10 HA 0.01 0.36 0.85 -0.75 4.34 4.80 1a7mA20 ALA 10 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 1a7mA20 THR 11 H 0.00 0.01 0.17 -0.55 8.28 7.91 1a7mA20 THR 11 HA 0.01 0.32 0.79 -0.75 4.39 4.76 1a7mA20 THR 11 HB 0.03 0.05 -0.08 -0.04 4.32 4.28 1a7mA20 THR 11 HG23 0.02 0.06 -0.08 -0.04 1.22 1.17 1a7mA20 CYS 12 H 0.01 -0.10 0.10 -0.55 8.50 7.97 1a7mA20 CYS 12 HA 0.02 0.08 0.28 -0.75 4.58 4.21 1a7mA20 CYS 12 HB2 0.02 -0.04 0.14 -0.04 2.97 3.05 1a7mA20 CYS 12 HB3 0.02 -0.11 0.03 -0.04 2.97 2.87 1a7mA20 ALA 13 H 0.02 -0.07 -0.55 -0.55 8.40 7.25 1a7mA20 ALA 13 HA 0.02 0.05 0.27 -0.75 4.34 3.93 1a7mA20 ALA 13 HB3 0.01 0.03 -0.06 -0.04 1.41 1.35 1a7mA20 ILE 14 H 0.02 0.52 -0.11 -0.55 8.25 8.13 1a7mA20 ILE 14 HA 0.01 0.21 0.76 -0.75 4.18 4.40 1a7mA20 ILE 14 HB 0.02 -0.00 0.17 -0.04 1.89 2.04 1a7mA20 ILE 14 HG12 0.02 -0.03 0.02 -0.04 1.49 1.46 1a7mA20 ILE 14 HG13 0.02 -0.03 0.06 -0.04 1.21 1.22 1a7mA20 ILE 14 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 1a7mA20 ILE 14 HD13 0.03 0.00 -0.19 -0.04 0.88 0.68 1a7mA20 ARG 15 H 0.04 0.50 -0.52 -0.55 8.46 7.93 1a7mA20 ARG 15 HA 0.08 0.14 0.81 -0.75 4.34 4.63 1a7mA20 ARG 15 HB2 0.06 0.05 0.16 -0.04 1.90 2.13 1a7mA20 ARG 15 HB3 0.09 0.03 0.05 -0.04 1.80 1.93 1a7mA20 ARG 15 HG2 0.07 0.08 -0.22 -0.04 1.67 1.56 1a7mA20 ARG 15 HG3 0.04 0.14 -0.58 -0.04 1.67 1.23 1a7mA20 ARG 15 HD2 0.02 -0.17 -0.22 -0.04 3.22 2.80 1a7mA20 ARG 15 HD3 0.05 0.04 -0.10 -0.04 3.22 3.17 1a7mA20 HIS 16 H 0.11 0.23 0.06 -0.55 8.41 8.26 1a7mA20 HIS 16 HA -0.01 0.24 0.67 -0.75 4.63 4.77 1a7mA20 HIS 16 HB2 -0.00 0.19 -0.15 -0.04 3.26 3.26 1a7mA20 HIS 16 HB3 -0.04 -0.16 0.00 -0.04 3.20 2.96 1a7mA20 HIS 16 HD2 -0.06 -0.10 -0.08 -0.04 6.97 6.69 1a7mA20 HIS 16 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 1a7mA20 PRO 17 HA 0.00 0.07 0.69 -0.51 4.44 4.70 1a7mA20 PRO 17 HB2 -0.02 0.05 0.22 -0.04 2.28 2.49 1a7mA20 PRO 17 HB3 -0.01 0.08 0.15 -0.04 2.02 2.19 1a7mA20 PRO 17 HG2 -0.11 -0.03 0.08 -0.04 2.03 1.93 1a7mA20 PRO 17 HG3 -0.06 0.08 0.06 -0.04 2.03 2.08 1a7mA20 PRO 17 HD2 -0.19 0.11 0.06 -0.04 3.68 3.61 1a7mA20 PRO 17 HD3 -0.05 0.19 -0.10 -0.04 3.65 3.65 1a7mA20 CYS 18 H -0.00 0.52 -0.34 -0.55 8.50 8.13 1a7mA20 CYS 18 HA -0.39 0.21 0.73 -0.75 4.58 4.37 1a7mA20 CYS 18 HB2 -0.14 -0.02 0.11 -0.04 2.97 2.88 1a7mA20 CYS 18 HB3 0.10 0.02 -0.07 -0.04 2.97 2.98 1a7mA20 HIS 19 H -0.20 0.11 0.15 -0.55 8.41 7.93 1a7mA20 HIS 19 HA 0.02 0.26 0.77 -0.75 4.63 4.93 1a7mA20 HIS 19 HB2 0.02 -0.13 -0.04 -0.04 3.26 3.08 1a7mA20 HIS 19 HB3 0.02 0.02 0.08 -0.04 3.20 3.28 1a7mA20 HIS 19 HD2 0.02 -0.06 -0.04 -0.04 6.97 6.85 1a7mA20 HIS 19 HE1 0.01 0.11 -0.09 -0.04 7.75 7.74 1a7mA20 GLY 20 H 0.12 0.20 0.06 -0.55 8.43 8.27 1a7mA20 GLY 20 HA2 0.06 0.20 0.59 -0.51 4.01 4.36 1a7mA20 GLY 20 HA3 0.05 0.07 0.40 -0.51 4.01 4.02 1a7mA20 ASN 21 H 0.08 0.26 -0.72 -0.55 8.53 7.60 1a7mA20 ASN 21 HA 0.05 0.23 0.80 -0.75 4.76 5.09 1a7mA20 ASN 21 HB2 0.07 0.09 -0.05 -0.04 2.88 2.95 1a7mA20 ASN 21 HB3 0.10 -0.02 0.10 -0.04 2.79 2.93 1a7mA20 ASN 21 HD21 0.07 0.05 0.05 -0.04 7.03 7.15 1a7mA20 ASN 21 HD22 0.04 0.02 -0.02 -0.04 7.74 7.74 1a7mA20 LEU 22 H 0.04 0.16 0.11 -0.55 8.37 8.13 1a7mA20 LEU 22 HA -0.00 -0.01 0.43 -0.75 4.35 4.01 1a7mA20 LEU 22 HB2 -0.02 0.02 -0.31 -0.04 1.64 1.30 1a7mA20 LEU 22 HB3 -0.04 0.21 0.06 -0.04 1.64 1.83 1a7mA20 LEU 22 HG -0.10 -0.22 0.08 -0.04 1.64 1.36 1a7mA20 LEU 22 HD13 -0.05 0.02 0.05 -0.04 0.93 0.90 1a7mA20 LEU 22 HD23 -0.12 0.08 -0.18 -0.04 0.89 0.63 1a7mA20 MET 23 H 0.03 0.39 -0.91 -0.55 8.47 7.43 1a7mA20 MET 23 HA 0.05 0.12 0.37 -0.75 4.52 4.31 1a7mA20 MET 23 HB2 0.04 -0.14 0.02 -0.04 2.15 2.03 1a7mA20 MET 23 HB3 0.05 0.08 -0.03 -0.04 2.03 2.09 1a7mA20 MET 23 HG2 0.05 0.06 0.07 -0.04 2.63 2.77 1a7mA20 MET 23 HG3 0.04 0.01 -0.00 -0.04 2.56 2.56 1a7mA20 MET 23 HE3 0.03 -0.01 0.02 -0.04 2.10 2.10 1a7mA20 ASN 24 H 0.03 0.02 -0.24 -0.55 8.53 7.80 1a7mA20 ASN 24 HA 0.07 0.31 0.94 -0.75 4.76 5.33 1a7mA20 ASN 24 HB2 0.03 -0.02 0.02 -0.04 2.88 2.87 1a7mA20 ASN 24 HB3 0.04 0.01 0.13 -0.04 2.79 2.92 1a7mA20 ASN 24 HD21 0.03 -0.03 -0.05 -0.04 7.03 6.94 1a7mA20 ASN 24 HD22 0.03 0.05 -0.07 -0.04 7.74 7.71 1a7mA20 GLN 25 H 0.02 0.40 -0.14 -0.55 8.47 8.20 1a7mA20 GLN 25 HA 0.02 0.10 0.47 -0.75 4.36 4.19 1a7mA20 GLN 25 HB2 0.01 -0.14 0.16 -0.04 2.15 2.14 1a7mA20 GLN 25 HB3 -0.03 0.03 0.23 -0.04 2.02 2.22 1a7mA20 GLN 25 HG2 0.01 0.02 0.06 -0.04 2.40 2.45 1a7mA20 GLN 25 HG3 0.00 -0.02 0.05 -0.04 2.39 2.39 1a7mA20 GLN 25 HE21 0.01 0.01 -0.01 -0.04 6.97 6.95 1a7mA20 GLN 25 HE22 -0.00 0.04 -0.05 -0.04 7.69 7.63 1a7mA20 ILE 26 H -0.05 0.42 0.03 -0.55 8.25 8.10 1a7mA20 ILE 26 HA -0.05 0.06 0.41 -0.75 4.18 3.84 1a7mA20 ILE 26 HB -0.39 0.01 -0.04 -0.04 1.89 1.43 1a7mA20 ILE 26 HG12 -0.18 0.11 -0.02 -0.04 1.49 1.36 1a7mA20 ILE 26 HG13 -0.10 0.15 -0.07 -0.04 1.21 1.15 1a7mA20 ILE 26 HG23 -0.22 -0.01 0.01 -0.04 0.93 0.68 1a7mA20 ILE 26 HD13 -1.29 -0.00 -0.08 -0.04 0.88 -0.53 1a7mA20 LYS 27 H 0.10 0.17 -0.47 -0.55 8.42 7.67 1a7mA20 LYS 27 HA 0.24 0.02 0.40 -0.75 4.32 4.23 1a7mA20 LYS 27 HB2 0.17 0.42 0.16 -0.04 1.87 2.58 1a7mA20 LYS 27 HB3 0.08 0.02 0.11 -0.04 1.79 1.96 1a7mA20 LYS 27 HG2 0.04 -0.07 -0.09 -0.04 1.46 1.30 1a7mA20 LYS 27 HG3 0.05 0.06 0.11 -0.04 1.46 1.64 1a7mA20 LYS 27 HD2 0.04 -0.02 0.00 -0.04 1.69 1.67 1a7mA20 LYS 27 HD3 0.04 -0.03 0.01 -0.04 1.68 1.66 1a7mA20 LYS 27 HE2 -0.01 0.12 0.04 -0.04 2.99 3.10 1a7mA20 LYS 27 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1a7mA20 ASN 28 H 0.05 0.39 -0.24 -0.55 8.53 8.18 1a7mA20 ASN 28 HA 0.03 0.04 0.51 -0.75 4.76 4.58 1a7mA20 ASN 28 HB2 0.03 0.12 0.18 -0.04 2.88 3.16 1a7mA20 ASN 28 HB3 0.02 -0.04 0.05 -0.04 2.79 2.78 1a7mA20 ASN 28 HD21 0.02 -0.02 0.04 -0.04 7.03 7.02 1a7mA20 ASN 28 HD22 0.02 -0.05 0.03 -0.04 7.74 7.70 1a7mA20 GLN 29 H 0.03 0.53 -0.08 -0.55 8.47 8.41 1a7mA20 GLN 29 HA 0.01 0.01 0.38 -0.75 4.36 4.01 1a7mA20 GLN 29 HB2 0.00 -0.02 0.17 -0.04 2.15 2.26 1a7mA20 GLN 29 HB3 -0.00 0.03 -0.02 -0.04 2.02 1.99 1a7mA20 GLN 29 HG2 0.00 0.06 0.07 -0.04 2.40 2.50 1a7mA20 GLN 29 HG3 -0.02 -0.10 -0.13 -0.04 2.39 2.10 1a7mA20 GLN 29 HE21 0.00 0.00 0.07 -0.04 6.97 7.01 1a7mA20 GLN 29 HE22 0.01 -0.02 0.04 -0.04 7.69 7.68 1a7mA20 LEU 30 H 0.06 0.56 -0.30 -0.55 8.37 8.14 1a7mA20 LEU 30 HA 0.03 0.05 0.51 -0.75 4.35 4.19 1a7mA20 LEU 30 HB2 0.12 0.19 0.11 -0.04 1.64 2.02 1a7mA20 LEU 30 HB3 0.08 0.01 0.05 -0.04 1.64 1.74 1a7mA20 LEU 30 HG 0.04 0.02 -0.02 -0.04 1.64 1.64 1a7mA20 LEU 30 HD13 0.11 -0.01 -0.09 -0.04 0.93 0.90 1a7mA20 LEU 30 HD23 -0.06 -0.04 -0.06 -0.04 0.89 0.69 1a7mA20 ALA 31 H 0.03 0.72 0.06 -0.55 8.40 8.67 1a7mA20 ALA 31 HA -0.01 -0.04 0.41 -0.75 4.34 3.95 1a7mA20 ALA 31 HB3 0.01 0.06 0.14 -0.04 1.41 1.58 1a7mA20 GLN 32 H 0.02 0.40 -0.37 -0.55 8.47 7.98 1a7mA20 GLN 32 HA 0.02 -0.00 0.36 -0.75 4.36 3.99 1a7mA20 GLN 32 HB2 0.02 0.14 0.03 -0.04 2.15 2.30 1a7mA20 GLN 32 HB3 0.02 -0.05 0.01 -0.04 2.02 1.96 1a7mA20 GLN 32 HG2 0.01 -0.07 0.04 -0.04 2.40 2.35 1a7mA20 GLN 32 HG3 0.02 0.26 0.06 -0.04 2.39 2.68 1a7mA20 GLN 32 HE21 0.01 0.06 -0.02 -0.04 6.97 6.98 1a7mA20 GLN 32 HE22 0.01 -0.04 -0.00 -0.04 7.69 7.62 1a7mA20 LEU 33 H 0.03 0.41 -0.32 -0.55 8.37 7.94 1a7mA20 LEU 33 HA 0.08 0.00 0.54 -0.75 4.35 4.22 1a7mA20 LEU 33 HB2 0.08 0.03 0.04 -0.04 1.64 1.75 1a7mA20 LEU 33 HB3 0.18 -0.07 0.02 -0.04 1.64 1.73 1a7mA20 LEU 33 HG 0.04 0.19 0.21 -0.04 1.64 2.03 1a7mA20 LEU 33 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.88 1a7mA20 LEU 33 HD23 0.04 -0.04 -0.10 -0.04 0.89 0.74 1a7mA20 ASN 34 H 0.01 0.63 -0.02 -0.55 8.53 8.60 1a7mA20 ASN 34 HA -0.06 -0.00 0.32 -0.75 4.76 4.26 1a7mA20 ASN 34 HB2 -0.07 -0.02 -0.01 -0.04 2.88 2.74 1a7mA20 ASN 34 HB3 -0.02 0.09 0.16 -0.04 2.79 2.97 1a7mA20 ASN 34 HD21 -0.04 0.01 -0.06 -0.04 7.03 6.90 1a7mA20 ASN 34 HD22 -0.05 0.03 -0.06 -0.04 7.74 7.62 1a7mA20 GLY 35 H 0.02 0.75 -0.11 -0.55 8.43 8.53 1a7mA20 GLY 35 HA2 0.03 0.02 0.37 -0.51 4.01 3.91 1a7mA20 GLY 35 HA3 0.02 0.09 0.29 -0.51 4.01 3.90 1a7mA20 SER 36 H 0.06 0.37 -0.47 -0.55 8.46 7.88 1a7mA20 SER 36 HA 0.07 -0.15 0.68 -0.75 4.49 4.33 1a7mA20 SER 36 HB2 0.06 0.24 0.27 -0.04 3.95 4.49 1a7mA20 SER 36 HB3 0.08 -0.01 0.03 -0.04 3.93 3.99 1a7mA20 ALA 37 H 0.15 0.60 -0.21 -0.55 8.40 8.40 1a7mA20 ALA 37 HA 0.41 -0.05 0.36 -0.75 4.34 4.30 1a7mA20 ALA 37 HB3 0.15 -0.00 0.06 -0.04 1.41 1.57 1a7mA20 ASN 38 H 0.14 0.33 -0.58 -0.55 8.53 7.87 1a7mA20 ASN 38 HA 0.26 0.11 0.66 -0.75 4.76 5.03 1a7mA20 ASN 38 HB2 0.09 -0.02 0.04 -0.04 2.88 2.95 1a7mA20 ASN 38 HB3 0.07 0.22 0.21 -0.04 2.79 3.24 1a7mA20 ASN 38 HD21 0.04 -0.03 -0.07 -0.04 7.03 6.93 1a7mA20 ASN 38 HD22 0.02 -0.04 -0.06 -0.04 7.74 7.62 1a7mA20 ALA 39 H 0.08 0.66 0.31 -0.55 8.40 8.90 1a7mA20 ALA 39 HA 0.01 0.04 0.46 -0.75 4.34 4.09 1a7mA20 ALA 39 HB3 0.02 -0.02 0.09 -0.04 1.41 1.46 1a7mA20 LEU 40 H 0.07 -0.02 0.20 -0.55 8.37 8.07 1a7mA20 LEU 40 HA 0.04 -0.02 0.32 -0.75 4.35 3.94 1a7mA20 LEU 40 HB2 0.03 -0.04 0.07 -0.04 1.64 1.65 1a7mA20 LEU 40 HB3 0.06 0.16 -0.03 -0.04 1.64 1.78 1a7mA20 LEU 40 HG -0.05 -0.02 -0.12 -0.04 1.64 1.41 1a7mA20 LEU 40 HD13 -0.18 0.01 -0.15 -0.04 0.93 0.57 1a7mA20 LEU 40 HD23 0.05 -0.01 -0.23 -0.04 0.89 0.66 1a7mA20 PHE 41 H 0.22 0.52 -0.34 -0.55 8.34 8.19 1a7mA20 PHE 41 HA 0.25 -0.08 0.36 -0.75 4.62 4.38 1a7mA20 PHE 41 HB2 0.12 0.01 0.12 -0.04 3.15 3.36 1a7mA20 PHE 41 HB3 0.15 0.19 -0.00 -0.04 3.06 3.35 1a7mA20 PHE 41 HD2 0.33 -0.02 0.04 -0.04 7.28 7.59 1a7mA20 PHE 41 HE2 0.09 -0.04 0.01 -0.04 7.38 7.40 1a7mA20 PHE 41 HZ -0.05 0.01 0.01 -0.04 7.32 7.25 1a7mA20 ILE 42 H 0.02 0.66 -0.11 -0.55 8.25 8.27 1a7mA20 ILE 42 HA -0.47 -0.08 0.46 -0.75 4.18 3.33 1a7mA20 ILE 42 HB -0.11 0.17 0.28 -0.04 1.89 2.18 1a7mA20 ILE 42 HG12 -0.09 0.02 0.07 -0.04 1.49 1.45 1a7mA20 ILE 42 HG13 -0.06 -0.10 0.06 -0.04 1.21 1.07 1a7mA20 ILE 42 HG23 -0.22 -0.04 -0.09 -0.04 0.93 0.54 1a7mA20 ILE 42 HD13 -0.77 -0.03 0.02 -0.04 0.88 0.05 1a7mA20 SER 43 H -0.08 0.74 -0.07 -0.55 8.46 8.50 1a7mA20 SER 43 HA -0.22 -0.00 0.42 -0.75 4.49 3.93 1a7mA20 SER 43 HB2 -0.03 0.05 -0.02 -0.04 3.95 3.91 1a7mA20 SER 43 HB3 -0.08 -0.06 0.07 -0.04 3.93 3.82 1a7mA20 TYR 44 H 0.03 0.49 -0.55 -0.55 8.29 7.71 1a7mA20 TYR 44 HA -0.08 0.04 0.66 -0.75 4.56 4.43 1a7mA20 TYR 44 HB2 -0.01 -0.07 -0.06 -0.04 3.06 2.89 1a7mA20 TYR 44 HB3 0.07 0.17 0.02 -0.04 2.98 3.20 1a7mA20 TYR 44 HD2 0.20 0.02 0.03 -0.04 7.15 7.36 1a7mA20 TYR 44 HE2 0.12 -0.06 -0.06 -0.04 6.85 6.80 1a7mA20 TYR 45 H -0.09 0.80 0.22 -0.55 8.29 8.67 1a7mA20 TYR 45 HA -1.34 0.06 0.36 -0.75 4.56 2.89 1a7mA20 TYR 45 HB2 -1.50 -0.07 0.04 -0.04 3.06 1.49 1a7mA20 TYR 45 HB3 0.09 0.09 0.15 -0.04 2.98 3.27 1a7mA20 TYR 45 HD2 -0.98 -0.01 -0.39 -0.04 7.15 5.73 1a7mA20 TYR 45 HE2 -0.31 -0.07 -0.05 -0.04 6.85 6.38 1a7mA20 THR 46 H -0.95 0.43 -0.39 -0.55 8.28 6.81 1a7mA20 THR 46 HA -0.42 -0.07 0.36 -0.75 4.39 3.51 1a7mA20 THR 46 HB -0.29 -0.06 -0.03 -0.04 4.32 3.90 1a7mA20 THR 46 HG23 -0.76 -0.01 0.07 -0.04 1.22 0.48 1a7mA20 ALA 47 H -0.33 0.52 -0.43 -0.55 8.40 7.60 1a7mA20 ALA 47 HA -0.12 0.07 0.61 -0.75 4.34 4.14 1a7mA20 ALA 47 HB3 -0.11 -0.02 0.02 -0.04 1.41 1.27 1a7mA20 GLN 48 H -0.32 0.39 -0.34 -0.55 8.47 7.65 1a7mA20 GLN 48 HA -0.03 0.06 0.70 -0.75 4.36 4.33 1a7mA20 GLN 48 HB2 -0.09 0.04 0.07 -0.04 2.15 2.13 1a7mA20 GLN 48 HB3 0.09 -0.06 0.21 -0.04 2.02 2.22 1a7mA20 GLN 48 HG2 -0.67 0.12 -0.01 -0.04 2.40 1.79 1a7mA20 GLN 48 HG3 -0.55 0.03 0.00 -0.04 2.39 1.84 1a7mA20 GLN 48 HE21 -0.11 -0.15 -0.92 -0.04 6.97 5.75 1a7mA20 GLN 48 HE22 0.01 -0.09 -0.08 -0.04 7.69 7.48 1a7mA20 GLY 49 H -0.04 0.16 -0.25 -0.55 8.43 7.76 1a7mA20 GLY 49 HA2 0.05 -0.10 0.33 -0.51 4.01 3.79 1a7mA20 GLY 49 HA3 0.06 0.20 0.62 -0.51 4.01 4.38 1a7mA20 GLU 50 H 0.10 0.05 0.10 -0.55 8.60 8.31 1a7mA20 GLU 50 HA 0.22 -0.14 0.12 -0.75 4.29 3.74 1a7mA20 GLU 50 HB2 0.07 -0.12 0.16 -0.04 2.09 2.16 1a7mA20 GLU 50 HB3 0.09 0.03 0.17 -0.04 1.99 2.23 1a7mA20 GLU 50 HG2 0.03 0.01 0.00 -0.04 2.34 2.35 1a7mA20 GLU 50 HG3 0.04 0.03 -0.02 -0.04 2.34 2.35 1a7mA20 PRO 51 HA 0.04 -0.05 0.34 -0.51 4.44 4.27 1a7mA20 PRO 51 HB2 -0.00 -0.00 0.01 -0.04 2.28 2.24 1a7mA20 PRO 51 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 1a7mA20 PRO 51 HG2 -0.10 0.03 0.11 -0.04 2.03 2.02 1a7mA20 PRO 51 HG3 -0.12 0.01 0.07 -0.04 2.03 1.95 1a7mA20 PRO 51 HD2 -0.09 0.27 0.49 -0.04 3.68 4.31 1a7mA20 PRO 51 HD3 -0.05 0.04 0.07 -0.04 3.65 3.67 1a7mA20 PHE 52 H 0.15 0.07 0.09 -0.55 8.34 8.10 1a7mA20 PHE 52 HA 0.02 0.21 0.67 -0.75 4.62 4.77 1a7mA20 PHE 52 HB2 0.10 0.02 -0.45 -0.04 3.15 2.78 1a7mA20 PHE 52 HB3 0.26 0.05 -0.06 -0.04 3.06 3.27 1a7mA20 PHE 52 HD2 -0.11 0.10 -0.24 -0.04 7.28 6.99 1a7mA20 PHE 52 HE2 0.07 -0.01 -0.23 -0.04 7.38 7.17 1a7mA20 PHE 52 HZ 0.17 -0.11 -0.08 -0.04 7.32 7.25 1a7mA20 PRO 53 HA 0.24 0.13 0.16 -0.51 4.44 4.46 1a7mA20 PRO 53 HB2 0.13 0.08 0.08 -0.04 2.28 2.53 1a7mA20 PRO 53 HB3 0.25 0.09 0.12 -0.04 2.02 2.44 1a7mA20 PRO 53 HG2 0.11 0.02 0.01 -0.04 2.03 2.13 1a7mA20 PRO 53 HG3 0.10 0.13 0.08 -0.04 2.03 2.30 1a7mA20 PRO 53 HD2 0.22 -0.14 0.23 -0.04 3.68 3.94 1a7mA20 PRO 53 HD3 0.31 0.27 0.15 -0.04 3.65 4.34 1a7mA20 ASN 54 H 0.11 -0.18 -1.26 -0.55 8.53 6.65 1a7mA20 ASN 54 HA 0.04 0.23 0.78 -0.75 4.76 5.06 1a7mA20 ASN 54 HB2 0.03 0.07 -0.03 -0.04 2.88 2.91 1a7mA20 ASN 54 HB3 0.05 0.05 -0.03 -0.04 2.79 2.81 1a7mA20 ASN 54 HD21 0.03 0.08 -0.05 -0.04 7.03 7.06 1a7mA20 ASN 54 HD22 0.03 -0.04 -0.02 -0.04 7.74 7.67 1a7mA20 ASN 55 H 0.05 0.04 -0.12 -0.55 8.53 7.95 1a7mA20 ASN 55 HA 0.01 0.24 0.77 -0.75 4.76 5.03 1a7mA20 ASN 55 HB2 -0.01 0.06 -0.14 -0.04 2.88 2.74 1a7mA20 ASN 55 HB3 0.00 0.00 0.08 -0.04 2.79 2.83 1a7mA20 ASN 55 HD21 0.04 0.03 -0.06 -0.04 7.03 7.00 1a7mA20 ASN 55 HD22 0.03 0.03 -0.08 -0.04 7.74 7.68 1a7mA20 LEU 56 H 0.02 0.40 -0.07 -0.55 8.37 8.18 1a7mA20 LEU 56 HA 0.02 0.04 0.39 -0.75 4.35 4.05 1a7mA20 LEU 56 HB2 -0.06 0.05 -0.02 -0.04 1.64 1.57 1a7mA20 LEU 56 HB3 -0.19 0.03 -0.13 -0.04 1.64 1.31 1a7mA20 LEU 56 HG -0.04 -0.12 -0.10 -0.04 1.64 1.33 1a7mA20 LEU 56 HD13 0.14 0.03 -0.38 -0.04 0.93 0.67 1a7mA20 LEU 56 HD23 -0.47 -0.00 -0.07 -0.04 0.89 0.30 1a7mA20 ASP 57 H 0.02 0.13 -0.34 -0.55 8.40 7.66 1a7mA20 ASP 57 HA 0.07 0.16 0.18 -0.75 4.63 4.29 1a7mA20 ASP 57 HB2 0.02 0.02 -0.05 -0.04 2.71 2.66 1a7mA20 ASP 57 HB3 0.03 0.03 -0.00 -0.04 2.70 2.72 1a7mA20 LYS 58 H 0.00 0.26 -0.93 -0.55 8.42 7.20 1a7mA20 LYS 58 HA -0.01 0.22 0.87 -0.75 4.32 4.65 1a7mA20 LYS 58 HB2 -0.00 -0.03 -0.11 -0.04 1.87 1.68 1a7mA20 LYS 58 HB3 -0.02 0.03 0.01 -0.04 1.79 1.77 1a7mA20 LYS 58 HG2 -0.05 0.00 0.01 -0.04 1.46 1.38 1a7mA20 LYS 58 HG3 -0.02 0.03 0.06 -0.04 1.46 1.48 1a7mA20 LYS 58 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.60 1a7mA20 LYS 58 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 1a7mA20 LYS 58 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1a7mA20 LYS 58 HE3 -0.03 0.00 0.00 -0.04 2.99 2.93 1a7mA20 LEU 59 H -0.03 0.36 0.08 -0.55 8.37 8.23 1a7mA20 LEU 59 HA -0.10 0.17 0.81 -0.75 4.35 4.48 1a7mA20 LEU 59 HB2 -0.14 0.07 0.01 -0.04 1.64 1.54 1a7mA20 LEU 59 HB3 -0.10 -0.08 0.07 -0.04 1.64 1.49 1a7mA20 LEU 59 HG -0.21 -0.07 -0.02 -0.04 1.64 1.29 1a7mA20 LEU 59 HD13 -0.08 0.04 -0.30 -0.04 0.93 0.55 1a7mA20 LEU 59 HD23 0.04 0.04 -0.06 -0.04 0.89 0.88 1a7mA20 CYS 60 H 0.02 0.45 0.03 -0.55 8.50 8.45 1a7mA20 CYS 60 HA 0.03 0.07 0.45 -0.75 4.58 4.38 1a7mA20 CYS 60 HB2 0.26 -0.05 -0.19 -0.04 2.97 2.94 1a7mA20 CYS 60 HB3 0.34 -0.04 0.18 -0.04 2.97 3.40 1a7mA20 GLY 61 H 0.01 0.08 -0.41 -0.55 8.43 7.56 1a7mA20 GLY 61 HA2 0.02 0.20 0.57 -0.51 4.01 4.29 1a7mA20 GLY 61 HA3 0.04 0.07 0.22 -0.51 4.01 3.84 1a7mA20 PRO 62 HA -0.00 0.19 0.51 -0.51 4.44 4.62 1a7mA20 PRO 62 HB2 -0.00 -0.00 0.17 -0.04 2.28 2.41 1a7mA20 PRO 62 HB3 0.00 0.04 0.04 -0.04 2.02 2.06 1a7mA20 PRO 62 HG2 -0.01 0.04 0.04 -0.04 2.03 2.05 1a7mA20 PRO 62 HG3 -0.00 0.09 0.09 -0.04 2.03 2.16 1a7mA20 PRO 62 HD2 -0.00 -0.04 -0.31 -0.04 3.68 3.28 1a7mA20 PRO 62 HD3 0.01 0.32 0.02 -0.04 3.65 3.96 1a7mA20 ASN 63 H 0.02 0.49 -0.63 -0.55 8.53 7.86 1a7mA20 ASN 63 HA 0.03 0.15 0.83 -0.75 4.76 5.01 1a7mA20 ASN 63 HB2 0.10 0.15 0.15 -0.04 2.88 3.24 1a7mA20 ASN 63 HB3 0.04 0.01 0.01 -0.04 2.79 2.81 1a7mA20 ASN 63 HD21 0.04 0.43 -0.03 -0.04 7.03 7.43 1a7mA20 ASN 63 HD22 -0.02 -0.11 -0.47 -0.04 7.74 7.10 1a7mA20 VAL 64 H 0.05 0.33 -0.07 -0.55 8.24 8.00 1a7mA20 VAL 64 HA 0.24 0.20 0.63 -0.75 4.13 4.43 1a7mA20 VAL 64 HB 0.05 0.01 -0.08 -0.04 2.12 2.06 1a7mA20 VAL 64 HG13 0.03 0.02 -0.13 -0.04 0.97 0.85 1a7mA20 VAL 64 HG23 0.10 0.02 0.03 -0.04 0.95 1.05 1a7mA20 THR 65 H 0.08 0.00 -0.58 -0.55 8.28 7.24 1a7mA20 THR 65 HA 0.02 0.02 0.29 -0.75 4.39 3.97 1a7mA20 THR 65 HB 0.06 -0.04 -0.01 -0.04 4.32 4.29 1a7mA20 THR 65 HG23 0.08 0.04 -0.16 -0.04 1.22 1.14 1a7mA20 ASP 66 H 0.02 0.01 -0.29 -0.55 8.40 7.60 1a7mA20 ASP 66 HA -0.08 0.17 0.66 -0.75 4.63 4.63 1a7mA20 ASP 66 HB2 -0.11 0.03 -0.10 -0.04 2.71 2.49 1a7mA20 ASP 66 HB3 -0.28 -0.12 0.06 -0.04 2.70 2.32 1a7mA20 PHE 67 H 0.15 0.46 -0.16 -0.55 8.34 8.24 1a7mA20 PHE 67 HA 0.05 0.10 0.59 -0.75 4.62 4.61 1a7mA20 PHE 67 HB2 0.07 -0.08 0.13 -0.04 3.15 3.23 1a7mA20 PHE 67 HB3 0.09 0.01 0.02 -0.04 3.06 3.14 1a7mA20 PHE 67 HD2 0.17 0.14 -0.00 -0.04 7.28 7.54 1a7mA20 PHE 67 HE2 0.11 0.06 0.06 -0.04 7.38 7.56 1a7mA20 PHE 67 HZ 0.16 -0.06 0.02 -0.04 7.32 7.40 1a7mA20 PRO 68 HA 0.07 0.09 0.40 -0.51 4.44 4.48 1a7mA20 PRO 68 HB2 0.14 -0.04 0.01 -0.04 2.28 2.35 1a7mA20 PRO 68 HB3 0.04 0.04 0.11 -0.04 2.02 2.17 1a7mA20 PRO 68 HG2 0.30 -0.04 0.17 -0.04 2.03 2.42 1a7mA20 PRO 68 HG3 0.14 0.03 0.09 -0.04 2.03 2.25 1a7mA20 PRO 68 HD2 -0.04 0.01 0.38 -0.04 3.68 3.98 1a7mA20 PRO 68 HD3 -0.29 0.29 0.27 -0.04 3.65 3.88 1a7mA20 PRO 69 HA 0.15 0.19 -0.24 -0.51 4.44 4.02 1a7mA20 PRO 69 HB2 -0.05 0.01 0.13 -0.04 2.28 2.33 1a7mA20 PRO 69 HB3 0.02 0.08 0.06 -0.04 2.02 2.14 1a7mA20 PRO 69 HG2 -0.02 -0.02 -0.03 -0.04 2.03 1.91 1a7mA20 PRO 69 HG3 -0.02 0.03 0.05 -0.04 2.03 2.05 1a7mA20 PRO 69 HD2 0.05 0.06 -0.05 -0.04 3.68 3.69 1a7mA20 PRO 69 HD3 0.04 0.12 0.18 -0.04 3.65 3.95 1a7mA20 PHE 70 H 0.30 0.60 0.17 -0.55 8.34 8.86 1a7mA20 PHE 70 HA 0.08 -0.10 0.21 -0.75 4.62 4.06 1a7mA20 PHE 70 HB2 0.08 0.10 0.08 -0.04 3.15 3.37 1a7mA20 PHE 70 HB3 0.00 0.02 0.12 -0.04 3.06 3.16 1a7mA20 PHE 70 HD2 0.01 0.01 -0.23 -0.04 7.28 7.04 1a7mA20 PHE 70 HE2 0.01 -0.00 0.02 -0.04 7.38 7.37 1a7mA20 PHE 70 HZ 0.07 -0.04 0.16 -0.04 7.32 7.46 1a7mA20 HIS 71 H -0.16 0.06 -0.06 -0.55 8.41 7.70 1a7mA20 HIS 71 HA -0.05 0.18 0.91 -0.75 4.63 4.92 1a7mA20 HIS 71 HB2 -0.08 -0.01 0.13 -0.04 3.26 3.26 1a7mA20 HIS 71 HB3 -0.07 -0.05 0.09 -0.04 3.20 3.12 1a7mA20 HIS 71 HD2 -0.02 -0.05 -0.01 -0.04 6.97 6.84 1a7mA20 HIS 71 HE1 0.00 -0.03 -0.07 -0.04 7.75 7.61 1a7mA20 ALA 72 H -0.13 0.31 -0.13 -0.55 8.40 7.90 1a7mA20 ALA 72 HA -0.23 -0.05 0.27 -0.75 4.34 3.57 1a7mA20 ALA 72 HB3 -0.01 0.05 0.16 -0.04 1.41 1.57 1a7mA20 ASN 73 H -0.15 0.10 0.19 -0.55 8.53 8.12 1a7mA20 ASN 73 HA -0.03 0.21 0.79 -0.75 4.76 4.97 1a7mA20 ASN 73 HB2 -0.07 -0.04 0.21 -0.04 2.88 2.93 1a7mA20 ASN 73 HB3 -0.04 -0.04 0.23 -0.04 2.79 2.90 1a7mA20 ASN 73 HD21 -0.02 0.21 0.15 -0.04 7.03 7.32 1a7mA20 ASN 73 HD22 0.02 -0.07 0.00 -0.04 7.74 7.65 1a7mA20 GLY 74 H -0.03 0.41 -0.88 -0.55 8.43 7.38 1a7mA20 GLY 74 HA2 0.00 0.04 0.20 -0.51 4.01 3.74 1a7mA20 GLY 74 HA3 0.00 0.06 0.31 -0.51 4.01 3.87 1a7mA20 THR 75 H -0.02 0.11 -0.20 -0.55 8.28 7.62 1a7mA20 THR 75 HA 0.03 0.20 0.90 -0.75 4.39 4.77 1a7mA20 THR 75 HB -0.04 -0.43 -0.02 -0.04 4.32 3.79 1a7mA20 THR 75 HG23 0.01 0.07 0.04 -0.04 1.22 1.30 1a7mA20 GLU 76 H 0.06 0.28 0.13 -0.55 8.60 8.53 1a7mA20 GLU 76 HA 0.05 0.13 0.39 -0.75 4.29 4.11 1a7mA20 GLU 76 HB2 0.19 0.06 0.16 -0.04 2.09 2.47 1a7mA20 GLU 76 HB3 0.04 -0.00 0.07 -0.04 1.99 2.05 1a7mA20 GLU 76 HG2 0.08 -0.01 -0.05 -0.04 2.34 2.32 1a7mA20 GLU 76 HG3 0.11 0.03 0.03 -0.04 2.34 2.47 1a7mA20 LYS 77 H -0.27 0.14 -0.04 -0.55 8.42 7.70 1a7mA20 LYS 77 HA -0.48 0.06 0.35 -0.75 4.32 3.50 1a7mA20 LYS 77 HB2 -0.29 0.06 0.00 -0.04 1.87 1.61 1a7mA20 LYS 77 HB3 -0.89 0.06 0.09 -0.04 1.79 1.01 1a7mA20 LYS 77 HG2 -0.07 -0.12 0.04 -0.04 1.46 1.27 1a7mA20 LYS 77 HG3 -0.09 0.05 -0.07 -0.04 1.46 1.30 1a7mA20 LYS 77 HD2 0.00 0.02 -0.01 -0.04 1.69 1.67 1a7mA20 LYS 77 HD3 0.15 0.03 0.03 -0.04 1.68 1.84 1a7mA20 LYS 77 HE2 0.03 0.04 0.00 -0.04 2.99 3.03 1a7mA20 LYS 77 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1a7mA20 ALA 78 H -0.09 0.04 -0.39 -0.55 8.40 7.42 1a7mA20 ALA 78 HA -0.07 0.09 0.41 -0.75 4.34 4.02 1a7mA20 ALA 78 HB3 -0.12 0.02 0.01 -0.04 1.41 1.28 1a7mA20 LYS 79 H -0.01 0.64 -0.15 -0.55 8.42 8.34 1a7mA20 LYS 79 HA 0.21 0.01 0.34 -0.75 4.32 4.13 1a7mA20 LYS 79 HB2 0.15 0.10 0.18 -0.04 1.87 2.27 1a7mA20 LYS 79 HB3 0.40 0.00 -0.06 -0.04 1.79 2.09 1a7mA20 LYS 79 HG2 0.13 0.01 0.02 -0.04 1.46 1.57 1a7mA20 LYS 79 HG3 -0.01 -0.17 0.01 -0.04 1.46 1.25 1a7mA20 LYS 79 HD2 0.05 -0.15 -0.21 -0.04 1.69 1.34 1a7mA20 LYS 79 HD3 0.13 0.10 -0.09 -0.04 1.68 1.78 1a7mA20 LYS 79 HE2 0.06 0.08 0.10 -0.04 2.99 3.20 1a7mA20 LYS 79 HE3 0.02 -0.16 -0.01 -0.04 2.99 2.80 1a7mA20 LEU 80 H 0.09 0.70 -0.08 -0.55 8.37 8.54 1a7mA20 LEU 80 HA 0.14 0.05 0.47 -0.75 4.35 4.26 1a7mA20 LEU 80 HB2 -0.06 0.16 0.07 -0.04 1.64 1.77 1a7mA20 LEU 80 HB3 -0.04 -0.02 -0.09 -0.04 1.64 1.45 1a7mA20 LEU 80 HG -0.15 -0.02 -0.03 -0.04 1.64 1.39 1a7mA20 LEU 80 HD13 0.10 -0.03 -0.04 -0.04 0.93 0.92 1a7mA20 LEU 80 HD23 -0.05 0.01 -0.09 -0.04 0.89 0.72 1a7mA20 VAL 81 H -0.02 0.53 0.06 -0.55 8.24 8.26 1a7mA20 VAL 81 HA 0.00 -0.03 0.42 -0.75 4.13 3.76 1a7mA20 VAL 81 HB -0.04 0.10 0.12 -0.04 2.12 2.26 1a7mA20 VAL 81 HG13 -0.03 0.00 -0.04 -0.04 0.97 0.86 1a7mA20 VAL 81 HG23 -0.15 -0.05 0.08 -0.04 0.95 0.78 1a7mA20 GLU 82 H 0.15 0.49 -0.23 -0.55 8.60 8.47 1a7mA20 GLU 82 HA 0.18 0.06 0.44 -0.75 4.29 4.22 1a7mA20 GLU 82 HB2 0.02 -0.05 0.12 -0.04 2.09 2.14 1a7mA20 GLU 82 HB3 0.22 0.10 0.08 -0.04 1.99 2.35 1a7mA20 GLU 82 HG2 0.00 -0.10 -0.12 -0.04 2.34 2.07 1a7mA20 GLU 82 HG3 0.36 0.01 -0.13 -0.04 2.34 2.54 1a7mA20 LEU 83 H 0.53 0.34 -0.30 -0.55 8.37 8.39 1a7mA20 LEU 83 HA 0.05 0.00 0.37 -0.75 4.35 4.02 1a7mA20 LEU 83 HB2 0.07 0.05 0.19 -0.04 1.64 1.90 1a7mA20 LEU 83 HB3 0.32 0.10 0.30 -0.04 1.64 2.32 1a7mA20 LEU 83 HG 0.42 -0.05 -0.02 -0.04 1.64 1.95 1a7mA20 LEU 83 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.82 1a7mA20 LEU 83 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.70 1a7mA20 TYR 84 H 0.27 0.74 -0.06 -0.55 8.29 8.69 1a7mA20 TYR 84 HA 0.02 -0.04 0.30 -0.75 4.56 4.09 1a7mA20 TYR 84 HB2 0.00 0.04 0.10 -0.04 3.06 3.16 1a7mA20 TYR 84 HB3 0.04 0.06 0.19 -0.04 2.98 3.23 1a7mA20 TYR 84 HD2 0.00 0.07 -0.13 -0.04 7.15 7.05 1a7mA20 TYR 84 HE2 -0.00 0.09 -0.17 -0.04 6.85 6.73 1a7mA20 ARG 85 H 0.39 0.51 -0.08 -0.55 8.46 8.73 1a7mA20 ARG 85 HA 0.29 0.00 0.42 -0.75 4.34 4.29 1a7mA20 ARG 85 HB2 0.17 0.11 0.22 -0.04 1.90 2.37 1a7mA20 ARG 85 HB3 0.19 0.03 0.24 -0.04 1.80 2.22 1a7mA20 ARG 85 HG2 0.09 -0.04 0.05 -0.04 1.67 1.74 1a7mA20 ARG 85 HG3 0.15 -0.04 -0.13 -0.04 1.67 1.61 1a7mA20 ARG 85 HD2 0.08 -0.05 0.04 -0.04 3.22 3.25 1a7mA20 ARG 85 HD3 0.15 -0.07 0.14 -0.04 3.22 3.40 1a7mA20 MET 86 H 0.23 0.61 -0.15 -0.55 8.47 8.61 1a7mA20 MET 86 HA 0.49 -0.01 0.43 -0.75 4.52 4.68 1a7mA20 MET 86 HB2 0.31 0.08 0.19 -0.04 2.15 2.69 1a7mA20 MET 86 HB3 0.18 0.17 0.26 -0.04 2.03 2.60 1a7mA20 MET 86 HG2 0.40 -0.09 -0.09 -0.04 2.63 2.81 1a7mA20 MET 86 HG3 0.63 0.03 0.07 -0.04 2.56 3.24 1a7mA20 MET 86 HE3 0.09 0.04 -0.07 -0.04 2.10 2.12 1a7mA20 VAL 87 H 0.05 0.81 -0.10 -0.55 8.24 8.45 1a7mA20 VAL 87 HA -0.08 -0.08 0.45 -0.75 4.13 3.67 1a7mA20 VAL 87 HB -0.10 0.29 0.17 -0.04 2.12 2.44 1a7mA20 VAL 87 HG13 -0.10 -0.03 -0.13 -0.04 0.97 0.66 1a7mA20 VAL 87 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.88 1a7mA20 ALA 88 H -0.05 0.64 -0.18 -0.55 8.40 8.27 1a7mA20 ALA 88 HA -0.13 -0.01 0.49 -0.75 4.34 3.93 1a7mA20 ALA 88 HB3 -0.04 0.02 0.05 -0.04 1.41 1.39 1a7mA20 TYR 89 H 0.12 0.64 -0.00 -0.55 8.29 8.50 1a7mA20 TYR 89 HA -0.03 0.02 0.39 -0.75 4.56 4.19 1a7mA20 TYR 89 HB2 -0.04 0.19 -0.15 -0.04 3.06 3.01 1a7mA20 TYR 89 HB3 -0.03 0.07 0.12 -0.04 2.98 3.10 1a7mA20 TYR 89 HD2 -0.08 -0.07 0.04 -0.04 7.15 7.00 1a7mA20 TYR 89 HE2 -0.29 -0.12 0.04 -0.04 6.85 6.43 1a7mA20 LEU 90 H -1.18 0.62 -0.03 -0.55 8.37 7.22 1a7mA20 LEU 90 HA -0.71 -0.05 0.31 -0.75 4.35 3.15 1a7mA20 LEU 90 HB2 -1.03 0.06 0.13 -0.04 1.64 0.77 1a7mA20 LEU 90 HB3 -0.37 -0.00 0.24 -0.04 1.64 1.46 1a7mA20 LEU 90 HG 0.26 -0.02 -0.06 -0.04 1.64 1.78 1a7mA20 LEU 90 HD13 -0.12 -0.01 -0.31 -0.04 0.93 0.44 1a7mA20 LEU 90 HD23 -0.20 -0.02 -0.11 -0.04 0.89 0.52 1a7mA20 SER 91 H -0.24 0.60 -0.21 -0.55 8.46 8.06 1a7mA20 SER 91 HA -0.14 -0.06 0.35 -0.75 4.49 3.89 1a7mA20 SER 91 HB2 -0.09 -0.07 0.04 -0.04 3.95 3.79 1a7mA20 SER 91 HB3 -0.11 0.05 0.14 -0.04 3.93 3.96 1a7mA20 ALA 92 H -0.10 0.48 -0.36 -0.55 8.40 7.87 1a7mA20 ALA 92 HA -0.04 -0.05 0.42 -0.75 4.34 3.91 1a7mA20 ALA 92 HB3 -0.00 0.07 0.11 -0.04 1.41 1.55 1a7mA20 SER 93 H -0.08 0.76 -0.03 -0.55 8.46 8.57 1a7mA20 SER 93 HA -0.05 -0.07 0.30 -0.75 4.49 3.92 1a7mA20 SER 93 HB2 -0.11 0.01 0.05 -0.04 3.95 3.87 1a7mA20 SER 93 HB3 0.07 -0.09 0.07 -0.04 3.93 3.93 1a7mA20 LEU 94 H -0.13 0.43 -0.97 -0.55 8.37 7.15 1a7mA20 LEU 94 HA -0.18 -0.01 0.67 -0.75 4.35 4.09 1a7mA20 LEU 94 HB2 -0.18 0.22 0.17 -0.04 1.64 1.81 1a7mA20 LEU 94 HB3 -0.14 -0.05 0.00 -0.04 1.64 1.41 1a7mA20 LEU 94 HG -0.30 -0.06 0.03 -0.04 1.64 1.28 1a7mA20 LEU 94 HD13 -0.34 -0.01 -0.16 -0.04 0.93 0.37 1a7mA20 LEU 94 HD23 -0.29 -0.02 -0.06 -0.04 0.89 0.48 1a7mA20 THR 95 H -0.08 0.65 0.23 -0.55 8.28 8.53 1a7mA20 THR 95 HA -0.05 0.02 0.48 -0.75 4.39 4.09 1a7mA20 THR 95 HB -0.04 0.05 0.22 -0.04 4.32 4.50 1a7mA20 THR 95 HG23 -0.03 -0.02 -0.13 -0.04 1.22 0.99 1a7mA20 ASN 96 H -0.04 0.62 0.07 -0.55 8.53 8.63 1a7mA20 ASN 96 HA -0.02 0.03 0.36 -0.75 4.76 4.38 1a7mA20 ASN 96 HB2 0.00 -0.01 -0.00 -0.04 2.88 2.82 1a7mA20 ASN 96 HB3 0.00 0.05 0.07 -0.04 2.79 2.88 1a7mA20 ASN 96 HD21 -0.03 -0.02 -0.07 -0.04 7.03 6.87 1a7mA20 ASN 96 HD22 -0.18 0.08 -0.03 -0.04 7.74 7.58 1a7mA20 ILE 97 H -0.05 0.24 -0.38 -0.55 8.25 7.51 1a7mA20 ILE 97 HA 0.00 -0.03 0.30 -0.75 4.18 3.70 1a7mA20 ILE 97 HB -0.04 0.00 0.02 -0.04 1.89 1.83 1a7mA20 ILE 97 HG12 0.17 -0.03 -0.05 -0.04 1.49 1.54 1a7mA20 ILE 97 HG13 0.10 -0.03 -0.18 -0.04 1.21 1.06 1a7mA20 ILE 97 HG23 -0.06 0.00 -0.06 -0.04 0.93 0.78 1a7mA20 ILE 97 HD13 0.06 -0.00 0.01 -0.04 0.88 0.91 1a7mA20 THR 98 H -0.02 0.37 -0.46 -0.55 8.28 7.62 1a7mA20 THR 98 HA 0.06 -0.08 0.35 -0.75 4.39 3.96 1a7mA20 THR 98 HB -0.06 0.14 0.16 -0.04 4.32 4.52 1a7mA20 THR 98 HG23 -0.08 -0.03 -0.09 -0.04 1.22 0.98 1a7mA20 ARG 99 H -0.05 0.46 -0.31 -0.55 8.46 8.01 1a7mA20 ARG 99 HA -0.12 0.02 0.48 -0.75 4.34 3.97 1a7mA20 ARG 99 HB2 -0.03 0.10 0.20 -0.04 1.90 2.13 1a7mA20 ARG 99 HB3 -0.04 -0.04 0.03 -0.04 1.80 1.70 1a7mA20 ARG 99 HG2 -0.07 -0.04 0.01 -0.04 1.67 1.53 1a7mA20 ARG 99 HG3 -0.10 -0.07 -0.01 -0.04 1.67 1.45 1a7mA20 ARG 99 HD2 -0.04 -0.02 -0.06 -0.04 3.22 3.05 1a7mA20 ARG 99 HD3 -0.03 0.18 0.11 -0.04 3.22 3.43 1a7mA20 ASP 100 H -0.01 0.39 0.09 -0.55 8.40 8.32 1a7mA20 ASP 100 HA 0.01 -0.01 0.35 -0.75 4.63 4.23 1a7mA20 ASP 100 HB2 0.03 0.02 0.17 -0.04 2.71 2.88 1a7mA20 ASP 100 HB3 0.02 0.01 0.06 -0.04 2.70 2.75 1a7mA20 GLN 101 H 0.04 0.75 -0.21 -0.55 8.47 8.50 1a7mA20 GLN 101 HA 0.04 0.01 0.49 -0.75 4.36 4.15 1a7mA20 GLN 101 HB2 0.09 0.21 -0.02 -0.04 2.15 2.38 1a7mA20 GLN 101 HB3 0.08 -0.09 -0.05 -0.04 2.02 1.92 1a7mA20 GLN 101 HG2 0.07 -0.03 0.03 -0.04 2.40 2.43 1a7mA20 GLN 101 HG3 0.13 -0.03 -0.05 -0.04 2.39 2.40 1a7mA20 GLN 101 HE21 0.05 0.11 0.16 -0.04 6.97 7.26 1a7mA20 GLN 101 HE22 0.08 -0.02 0.08 -0.04 7.69 7.79 1a7mA20 LYS 102 H 0.04 0.51 -0.12 -0.55 8.42 8.30 1a7mA20 LYS 102 HA 0.24 -0.11 0.41 -0.75 4.32 4.10 1a7mA20 LYS 102 HB2 -0.24 0.15 0.25 -0.04 1.87 1.99 1a7mA20 LYS 102 HB3 -0.07 0.09 0.20 -0.04 1.79 1.97 1a7mA20 LYS 102 HG2 0.03 -0.01 -0.06 -0.04 1.46 1.38 1a7mA20 LYS 102 HG3 0.26 -0.06 0.15 -0.04 1.46 1.77 1a7mA20 LYS 102 HD2 -0.73 0.00 -0.01 -0.04 1.69 0.92 1a7mA20 LYS 102 HD3 -0.15 -0.02 -0.02 -0.04 1.68 1.45 1a7mA20 LYS 102 HE2 0.04 -0.02 0.00 -0.04 2.99 2.97 1a7mA20 LYS 102 HE3 0.30 -0.00 0.02 -0.04 2.99 3.27 1a7mA20 VAL 103 H 0.02 0.38 -0.76 -0.55 8.24 7.33 1a7mA20 VAL 103 HA 0.02 0.08 0.75 -0.75 4.13 4.23 1a7mA20 VAL 103 HB 0.01 0.15 0.07 -0.04 2.12 2.31 1a7mA20 VAL 103 HG13 0.01 -0.04 -0.00 -0.04 0.97 0.90 1a7mA20 VAL 103 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.80 1a7mA20 LEU 104 H 0.03 0.25 0.18 -0.55 8.37 8.28 1a7mA20 LEU 104 HA 0.02 0.04 0.65 -0.75 4.35 4.30 1a7mA20 LEU 104 HB2 0.03 -0.06 0.22 -0.04 1.64 1.79 1a7mA20 LEU 104 HB3 0.02 -0.03 0.09 -0.04 1.64 1.68 1a7mA20 LEU 104 HG 0.02 0.20 0.06 -0.04 1.64 1.87 1a7mA20 LEU 104 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.82 1a7mA20 LEU 104 HD23 0.02 -0.02 0.05 -0.04 0.89 0.90 1a7mA20 ASN 105 H 0.03 0.61 0.09 -0.55 8.53 8.71 1a7mA20 ASN 105 HA 0.01 0.34 1.02 -0.75 4.76 5.37 1a7mA20 ASN 105 HB2 -0.00 -0.24 0.22 -0.04 2.88 2.82 1a7mA20 ASN 105 HB3 -0.01 -0.07 0.18 -0.04 2.79 2.85 1a7mA20 ASN 105 HD21 -0.00 -0.09 0.10 -0.04 7.03 6.99 1a7mA20 ASN 105 HD22 0.00 0.04 0.01 -0.04 7.74 7.75 1a7mA20 PRO 106 HA -0.00 0.15 0.52 -0.51 4.44 4.60 1a7mA20 PRO 106 HB2 -0.01 0.02 0.11 -0.04 2.28 2.36 1a7mA20 PRO 106 HB3 -0.00 0.06 0.14 -0.04 2.02 2.18 1a7mA20 PRO 106 HG2 -0.01 0.01 0.04 -0.04 2.03 2.02 1a7mA20 PRO 106 HG3 -0.01 0.06 0.09 -0.04 2.03 2.14 1a7mA20 PRO 106 HD2 -0.00 0.14 0.32 -0.04 3.68 4.09 1a7mA20 PRO 106 HD3 0.00 0.22 0.16 -0.04 3.65 3.99 1a7mA20 SER 107 H -0.01 -0.06 -0.73 -0.55 8.46 7.11 1a7mA20 SER 107 HA -0.04 0.21 0.87 -0.75 4.49 4.77 1a7mA20 SER 107 HB2 -0.04 0.05 -0.01 -0.04 3.95 3.91 1a7mA20 SER 107 HB3 -0.04 0.01 0.13 -0.04 3.93 3.99 1a7mA20 ALA 108 H -0.02 0.09 0.08 -0.55 8.40 8.01 1a7mA20 ALA 108 HA -0.02 0.05 0.39 -0.75 4.34 4.01 1a7mA20 ALA 108 HB3 0.02 0.09 0.12 -0.04 1.41 1.60 1a7mA20 VAL 109 H 0.01 0.52 -0.30 -0.55 8.24 7.93 1a7mA20 VAL 109 HA 0.19 0.02 0.36 -0.75 4.13 3.95 1a7mA20 VAL 109 HB 0.04 0.26 0.16 -0.04 2.12 2.55 1a7mA20 VAL 109 HG13 -0.03 -0.07 -0.29 -0.04 0.97 0.54 1a7mA20 VAL 109 HG23 0.04 -0.02 -0.03 -0.04 0.95 0.89 1a7mA20 SER 110 H -0.07 0.36 -0.55 -0.55 8.46 7.65 1a7mA20 SER 110 HA -0.18 0.01 0.46 -0.75 4.49 4.02 1a7mA20 SER 110 HB2 -0.07 0.10 0.15 -0.04 3.95 4.09 1a7mA20 SER 110 HB3 -0.08 -0.07 0.07 -0.04 3.93 3.81 1a7mA20 LEU 111 H -0.06 0.38 -0.04 -0.55 8.37 8.10 1a7mA20 LEU 111 HA -0.01 -0.02 0.35 -0.75 4.35 3.92 1a7mA20 LEU 111 HB2 -0.01 0.10 0.19 -0.04 1.64 1.88 1a7mA20 LEU 111 HB3 0.01 0.09 0.31 -0.04 1.64 2.01 1a7mA20 LEU 111 HG 0.26 -0.10 -0.02 -0.04 1.64 1.74 1a7mA20 LEU 111 HD13 0.05 0.05 0.00 -0.04 0.93 0.99 1a7mA20 LEU 111 HD23 0.17 -0.02 -0.33 -0.04 0.89 0.67 1a7mA20 HIS 112 H 0.03 0.74 -0.15 -0.55 8.41 8.49 1a7mA20 HIS 112 HA 0.00 -0.05 0.38 -0.75 4.63 4.21 1a7mA20 HIS 112 HB2 0.00 -0.07 0.18 -0.04 3.26 3.33 1a7mA20 HIS 112 HB3 0.01 0.06 0.13 -0.04 3.20 3.36 1a7mA20 HIS 112 HD2 0.00 -0.11 0.19 -0.04 6.97 7.00 1a7mA20 HIS 112 HE1 -0.00 -0.08 -0.03 -0.04 7.75 7.60 1a7mA20 SER 113 H -0.58 0.46 -0.29 -0.55 8.46 7.50 1a7mA20 SER 113 HA 0.01 -0.03 0.38 -0.75 4.49 4.10 1a7mA20 SER 113 HB2 -0.33 0.08 0.23 -0.04 3.95 3.89 1a7mA20 SER 113 HB3 -0.13 0.12 0.21 -0.04 3.93 4.08 1a7mA20 LYS 114 H -0.06 0.52 -0.17 -0.55 8.42 8.16 1a7mA20 LYS 114 HA -0.01 -0.04 0.43 -0.75 4.32 3.94 1a7mA20 LYS 114 HB2 -0.00 0.27 0.20 -0.04 1.87 2.30 1a7mA20 LYS 114 HB3 -0.00 -0.11 0.01 -0.04 1.79 1.64 1a7mA20 LYS 114 HG2 -0.04 0.03 0.05 -0.04 1.46 1.46 1a7mA20 LYS 114 HG3 -0.02 0.01 -0.00 -0.04 1.46 1.40 1a7mA20 LYS 114 HD2 -0.01 -0.05 0.00 -0.04 1.69 1.60 1a7mA20 LYS 114 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.64 1a7mA20 LYS 114 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 1a7mA20 LYS 114 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1a7mA20 LEU 115 H 0.01 0.69 -0.05 -0.55 8.37 8.47 1a7mA20 LEU 115 HA -0.05 -0.09 0.34 -0.75 4.35 3.80 1a7mA20 LEU 115 HB2 0.03 0.09 0.10 -0.04 1.64 1.82 1a7mA20 LEU 115 HB3 0.02 0.05 0.05 -0.04 1.64 1.72 1a7mA20 LEU 115 HG -0.11 -0.08 -0.00 -0.04 1.64 1.42 1a7mA20 LEU 115 HD13 -0.17 -0.02 -0.04 -0.04 0.93 0.66 1a7mA20 LEU 115 HD23 -0.05 -0.00 0.02 -0.04 0.89 0.82 1a7mA20 ASN 116 H 0.06 0.80 -0.27 -0.55 8.53 8.56 1a7mA20 ASN 116 HA 0.01 -0.04 0.35 -0.75 4.76 4.33 1a7mA20 ASN 116 HB2 0.05 0.23 0.20 -0.04 2.88 3.32 1a7mA20 ASN 116 HB3 0.03 -0.10 -0.04 -0.04 2.79 2.65 1a7mA20 ASN 116 HD21 0.02 -0.05 -0.00 -0.04 7.03 6.97 1a7mA20 ASN 116 HD22 0.03 -0.01 -0.04 -0.04 7.74 7.68 1a7mA20 ALA 117 H 0.01 0.49 -0.11 -0.55 8.40 8.24 1a7mA20 ALA 117 HA 0.00 -0.04 0.41 -0.75 4.34 3.97 1a7mA20 ALA 117 HB3 0.00 0.02 0.15 -0.04 1.41 1.54 1a7mA20 THR 118 H -0.01 0.49 -0.01 -0.55 8.28 8.20 1a7mA20 THR 118 HA 0.01 -0.05 0.32 -0.75 4.39 3.92 1a7mA20 THR 118 HB -0.07 0.02 -0.02 -0.04 4.32 4.21 1a7mA20 THR 118 HG23 0.00 -0.02 -0.00 -0.04 1.22 1.16 1a7mA20 ILE 119 H -0.04 0.76 -0.09 -0.55 8.25 8.33 1a7mA20 ILE 119 HA -0.06 -0.06 0.36 -0.75 4.18 3.67 1a7mA20 ILE 119 HB -0.03 0.19 0.18 -0.04 1.89 2.19 1a7mA20 ILE 119 HG12 -0.08 -0.00 -0.02 -0.04 1.49 1.35 1a7mA20 ILE 119 HG13 -0.07 0.02 0.04 -0.04 1.21 1.15 1a7mA20 ILE 119 HG23 -0.04 -0.03 -0.14 -0.04 0.93 0.68 1a7mA20 ILE 119 HD13 -0.04 -0.01 -0.39 -0.04 0.88 0.40 1a7mA20 ASP 120 H -0.01 0.78 -0.07 -0.55 8.40 8.55 1a7mA20 ASP 120 HA -0.01 0.02 0.59 -0.75 4.63 4.46 1a7mA20 ASP 120 HB2 -0.00 0.08 0.15 -0.04 2.71 2.89 1a7mA20 ASP 120 HB3 0.00 -0.02 0.17 -0.04 2.70 2.82 1a7mA20 VAL 121 H -0.00 0.83 0.21 -0.55 8.24 8.72 1a7mA20 VAL 121 HA 0.00 -0.02 0.39 -0.75 4.13 3.74 1a7mA20 VAL 121 HB 0.01 -0.03 0.07 -0.04 2.12 2.12 1a7mA20 VAL 121 HG13 0.01 0.02 0.06 -0.04 0.97 1.02 1a7mA20 VAL 121 HG23 0.01 0.06 -0.11 -0.04 0.95 0.87 1a7mA20 MET 122 H -0.01 0.59 -0.50 -0.55 8.47 8.00 1a7mA20 MET 122 HA -0.02 -0.05 0.46 -0.75 4.52 4.15 1a7mA20 MET 122 HB2 0.00 -0.03 0.01 -0.04 2.15 2.09 1a7mA20 MET 122 HB3 -0.04 0.14 0.08 -0.04 2.03 2.18 1a7mA20 MET 122 HG2 -0.02 -0.01 -0.06 -0.04 2.63 2.50 1a7mA20 MET 122 HG3 -0.07 -0.03 -0.20 -0.04 2.56 2.22 1a7mA20 MET 122 HE3 0.16 -0.01 -0.06 -0.04 2.10 2.15 1a7mA20 ARG 123 H -0.04 0.59 0.02 -0.55 8.46 8.48 1a7mA20 ARG 123 HA -0.09 -0.05 0.42 -0.75 4.34 3.87 1a7mA20 ARG 123 HB2 -0.02 0.11 0.30 -0.04 1.90 2.25 1a7mA20 ARG 123 HB3 -0.02 -0.07 0.05 -0.04 1.80 1.72 1a7mA20 ARG 123 HG2 -0.06 -0.03 0.14 -0.04 1.67 1.68 1a7mA20 ARG 123 HG3 -0.03 0.06 0.06 -0.04 1.67 1.71 1a7mA20 ARG 123 HD2 -0.02 -0.05 0.04 -0.04 3.22 3.14 1a7mA20 ARG 123 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 1a7mA20 GLY 124 H -0.02 0.72 -0.28 -0.55 8.43 8.31 1a7mA20 GLY 124 HA2 -0.02 -0.01 0.34 -0.51 4.01 3.81 1a7mA20 GLY 124 HA3 -0.02 0.06 0.25 -0.51 4.01 3.79 1a7mA20 LEU 125 H -0.06 0.49 -0.20 -0.55 8.37 8.05 1a7mA20 LEU 125 HA -0.12 -0.10 0.37 -0.75 4.35 3.76 1a7mA20 LEU 125 HB2 -0.06 0.25 0.24 -0.04 1.64 2.03 1a7mA20 LEU 125 HB3 -0.08 -0.07 -0.04 -0.04 1.64 1.41 1a7mA20 LEU 125 HG -0.05 -0.08 0.05 -0.04 1.64 1.51 1a7mA20 LEU 125 HD13 -0.00 0.05 -0.20 -0.04 0.93 0.74 1a7mA20 LEU 125 HD23 -0.03 0.01 0.01 -0.04 0.89 0.84 1a7mA20 LEU 126 H -0.14 0.63 -0.15 -0.55 8.37 8.17 1a7mA20 LEU 126 HA -0.07 -0.07 0.37 -0.75 4.35 3.83 1a7mA20 LEU 126 HB2 -0.25 0.21 0.18 -0.04 1.64 1.74 1a7mA20 LEU 126 HB3 -0.34 -0.05 -0.05 -0.04 1.64 1.16 1a7mA20 LEU 126 HG -1.26 -0.14 0.03 -0.04 1.64 0.22 1a7mA20 LEU 126 HD13 -0.29 0.01 -0.10 -0.04 0.93 0.51 1a7mA20 LEU 126 HD23 -1.07 0.07 -0.11 -0.04 0.89 -0.26 1a7mA20 SER 127 H -0.07 0.79 -0.05 -0.55 8.46 8.59 1a7mA20 SER 127 HA 0.07 -0.07 0.27 -0.75 4.49 4.01 1a7mA20 SER 127 HB2 0.01 0.10 0.07 -0.04 3.95 4.08 1a7mA20 SER 127 HB3 -0.47 0.03 0.06 -0.04 3.93 3.51 1a7mA20 ASN 128 H -0.32 0.80 -0.27 -0.55 8.53 8.20 1a7mA20 ASN 128 HA -0.24 -0.04 0.48 -0.75 4.76 4.21 1a7mA20 ASN 128 HB2 -0.20 0.19 0.14 -0.04 2.88 2.97 1a7mA20 ASN 128 HB3 -0.14 -0.16 0.02 -0.04 2.79 2.47 1a7mA20 ASN 128 HD21 -0.32 0.42 -0.21 -0.04 7.03 6.87 1a7mA20 ASN 128 HD22 -0.20 -0.05 -0.07 -0.04 7.74 7.37 1a7mA20 VAL 129 H -0.04 0.71 -0.03 -0.55 8.24 8.33 1a7mA20 VAL 129 HA -0.06 -0.02 0.46 -0.75 4.13 3.74 1a7mA20 VAL 129 HB 0.20 0.14 0.20 -0.04 2.12 2.61 1a7mA20 VAL 129 HG13 0.04 0.01 -0.26 -0.04 0.97 0.71 1a7mA20 VAL 129 HG23 -0.14 -0.01 0.00 -0.04 0.95 0.76 1a7mA20 LEU 130 H 0.10 0.81 -0.02 -0.55 8.37 8.71 1a7mA20 LEU 130 HA -0.12 -0.05 0.36 -0.75 4.35 3.78 1a7mA20 LEU 130 HB2 0.02 0.16 0.05 -0.04 1.64 1.82 1a7mA20 LEU 130 HB3 0.00 0.03 -0.06 -0.04 1.64 1.57 1a7mA20 LEU 130 HG -0.09 -0.02 -0.04 -0.04 1.64 1.45 1a7mA20 LEU 130 HD13 -0.06 -0.06 0.10 -0.04 0.93 0.87 1a7mA20 LEU 130 HD23 -0.58 0.01 -0.05 -0.04 0.89 0.22 1a7mA20 CYS 131 H 0.00 0.44 -0.42 -0.55 8.50 7.98 1a7mA20 CYS 131 HA 0.03 -0.05 0.45 -0.75 4.58 4.25 1a7mA20 CYS 131 HB2 0.07 0.10 0.23 -0.04 2.97 3.33 1a7mA20 CYS 131 HB3 0.01 0.11 0.27 -0.04 2.97 3.32 1a7mA20 ARG 132 H -0.00 0.66 0.05 -0.55 8.46 8.61 1a7mA20 ARG 132 HA 0.04 -0.03 0.33 -0.75 4.34 3.92 1a7mA20 ARG 132 HB2 -0.03 0.23 0.21 -0.04 1.90 2.27 1a7mA20 ARG 132 HB3 -0.01 0.00 0.02 -0.04 1.80 1.77 1a7mA20 ARG 132 HG2 0.01 -0.06 -0.13 -0.04 1.67 1.45 1a7mA20 ARG 132 HG3 -0.04 -0.08 -0.05 -0.04 1.67 1.46 1a7mA20 ARG 132 HD2 0.04 0.04 0.00 -0.04 3.22 3.26 1a7mA20 ARG 132 HD3 0.04 -0.07 -0.11 -0.04 3.22 3.04 1a7mA20 LEU 133 H 0.01 0.64 -0.55 -0.55 8.37 7.93 1a7mA20 LEU 133 HA 0.23 -0.04 0.43 -0.75 4.35 4.22 1a7mA20 LEU 133 HB2 -0.03 0.09 0.21 -0.04 1.64 1.86 1a7mA20 LEU 133 HB3 -0.00 -0.09 0.03 -0.04 1.64 1.54 1a7mA20 LEU 133 HG -0.07 0.19 -0.10 -0.04 1.64 1.62 1a7mA20 LEU 133 HD13 -0.16 -0.03 -0.18 -0.04 0.93 0.51 1a7mA20 LEU 133 HD23 -0.31 -0.03 -0.09 -0.04 0.89 0.42 1a7mA20 CYS 134 H 0.04 0.72 0.23 -0.55 8.50 8.94 1a7mA20 CYS 134 HA 0.07 0.12 0.04 -0.75 4.58 4.05 1a7mA20 CYS 134 HB2 0.03 -0.05 -0.05 -0.04 2.97 2.86 1a7mA20 CYS 134 HB3 0.02 -0.17 0.17 -0.04 2.97 2.96 1a7mA20 ASN 135 H 0.05 0.55 -0.34 -0.55 8.53 8.24 1a7mA20 ASN 135 HA 0.02 -0.06 0.29 -0.75 4.76 4.25 1a7mA20 ASN 135 HB2 0.06 0.33 -0.05 -0.04 2.88 3.18 1a7mA20 ASN 135 HB3 0.03 -0.07 -0.02 -0.04 2.79 2.69 1a7mA20 ASN 135 HD21 0.05 -0.00 -0.15 -0.04 7.03 6.88 1a7mA20 ASN 135 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.72 1a7mA20 LYS 136 H 0.06 0.58 -0.42 -0.55 8.42 8.09 1a7mA20 LYS 136 HA -0.16 0.14 0.90 -0.75 4.32 4.45 1a7mA20 LYS 136 HB2 -0.49 0.00 0.04 -0.04 1.87 1.39 1a7mA20 LYS 136 HB3 -0.50 -0.07 0.15 -0.04 1.79 1.33 1a7mA20 LYS 136 HG2 -0.07 0.06 -0.10 -0.04 1.46 1.32 1a7mA20 LYS 136 HG3 0.01 0.09 -0.09 -0.04 1.46 1.43 1a7mA20 LYS 136 HD2 0.04 -0.05 0.02 -0.04 1.69 1.66 1a7mA20 LYS 136 HD3 -0.13 -0.04 0.05 -0.04 1.68 1.52 1a7mA20 LYS 136 HE2 -0.00 0.00 0.04 -0.04 2.99 2.98 1a7mA20 LYS 136 HE3 0.04 0.05 0.03 -0.04 2.99 3.08 1a7mA20 TYR 137 H 0.05 0.57 0.06 -0.55 8.29 8.43 1a7mA20 TYR 137 HA -0.00 0.15 0.75 -0.75 4.56 4.71 1a7mA20 TYR 137 HB2 -0.01 -0.04 -0.03 -0.04 3.06 2.93 1a7mA20 TYR 137 HB3 -0.01 -0.08 0.09 -0.04 2.98 2.93 1a7mA20 TYR 137 HD2 -0.00 0.15 0.07 -0.04 7.15 7.32 1a7mA20 TYR 137 HE2 0.00 0.04 -0.00 -0.04 6.85 6.85 1a7mA20 ARG 138 H -0.01 0.31 -0.28 -0.55 8.46 7.93 1a7mA20 ARG 138 HA 0.04 -0.04 0.72 -0.75 4.34 4.31 1a7mA20 ARG 138 HB2 0.01 0.32 -0.01 -0.04 1.90 2.17 1a7mA20 ARG 138 HB3 -0.00 0.04 0.11 -0.04 1.80 1.91 1a7mA20 ARG 138 HG2 0.01 -0.03 -0.08 -0.04 1.67 1.53 1a7mA20 ARG 138 HG3 0.01 -0.11 -0.06 -0.04 1.67 1.47 1a7mA20 ARG 138 HD2 0.01 -0.03 -0.11 -0.04 3.22 3.05 1a7mA20 ARG 138 HD3 0.00 0.05 -0.04 -0.04 3.22 3.19 1a7mA20 VAL 139 H 0.06 0.35 -0.62 -0.55 8.24 7.48 1a7mA20 VAL 139 HA 0.03 0.25 0.70 -0.75 4.13 4.36 1a7mA20 VAL 139 HB 0.07 0.05 -0.08 -0.04 2.12 2.12 1a7mA20 VAL 139 HG13 0.09 -0.04 -0.02 -0.04 0.97 0.97 1a7mA20 VAL 139 HG23 0.08 0.02 -0.11 -0.04 0.95 0.90 1a7mA20 GLY 140 H 0.06 0.08 0.08 -0.55 8.43 8.10 1a7mA20 GLY 140 HA2 0.03 -0.13 0.21 -0.51 4.01 3.61 1a7mA20 GLY 140 HA3 0.03 0.36 0.34 -0.51 4.01 4.23 1a7mA20 HIS 141 H 0.10 0.03 -0.09 -0.55 8.41 7.91 1a7mA20 HIS 141 HA -0.00 0.23 0.78 -0.75 4.63 4.88 1a7mA20 HIS 141 HB2 0.00 0.07 -0.14 -0.04 3.26 3.16 1a7mA20 HIS 141 HB3 0.00 -0.03 0.08 -0.04 3.20 3.21 1a7mA20 HIS 141 HD2 -0.00 -0.01 -0.21 -0.04 6.97 6.70 1a7mA20 HIS 141 HE1 0.00 0.00 -0.02 -0.04 7.75 7.69 1a7mA20 VAL 142 H 0.06 0.09 -0.30 -0.55 8.24 7.53 1a7mA20 VAL 142 HA -0.04 0.18 0.74 -0.75 4.13 4.25 1a7mA20 VAL 142 HB -0.10 -0.07 0.01 -0.04 2.12 1.93 1a7mA20 VAL 142 HG13 -0.07 -0.00 -0.06 -0.04 0.97 0.80 1a7mA20 VAL 142 HG23 -0.27 0.05 -0.15 -0.04 0.95 0.55 1a7mA20 ASP 143 H 0.04 -0.10 -0.02 -0.55 8.40 7.78 1a7mA20 ASP 143 HA 0.05 -0.05 0.32 -0.75 4.63 4.19 1a7mA20 ASP 143 HB2 0.07 0.12 0.07 -0.04 2.71 2.92 1a7mA20 ASP 143 HB3 0.06 -0.01 0.00 -0.04 2.70 2.71 1a7mA20 VAL 144 H 0.06 0.08 -0.04 -0.55 8.24 7.80 1a7mA20 VAL 144 HA 0.16 0.24 0.72 -0.75 4.13 4.51 1a7mA20 VAL 144 HB 0.12 -0.02 0.11 -0.04 2.12 2.29 1a7mA20 VAL 144 HG13 0.21 0.01 -0.05 -0.04 0.97 1.11 1a7mA20 VAL 144 HG23 0.14 -0.01 -0.31 -0.04 0.95 0.73 1a7mA20 PRO 145 HA 0.04 0.14 0.59 -0.51 4.44 4.71 1a7mA20 PRO 145 HB2 0.03 0.04 -0.02 -0.04 2.28 2.29 1a7mA20 PRO 145 HB3 0.03 -0.01 0.04 -0.04 2.02 2.05 1a7mA20 PRO 145 HG2 0.05 0.05 0.12 -0.04 2.03 2.20 1a7mA20 PRO 145 HG3 0.04 0.04 0.02 -0.04 2.03 2.09 1a7mA20 PRO 145 HD2 0.09 0.23 -0.07 -0.04 3.68 3.89 1a7mA20 PRO 145 HD3 0.06 -0.05 -0.25 -0.04 3.65 3.37 1a7mA20 PRO 146 HA 0.05 0.15 0.39 -0.51 4.44 4.51 1a7mA20 PRO 146 HB2 0.02 -0.01 0.22 -0.04 2.28 2.48 1a7mA20 PRO 146 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 1a7mA20 PRO 146 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 1a7mA20 PRO 146 HG3 0.02 0.02 0.10 -0.04 2.03 2.13 1a7mA20 PRO 146 HD2 0.03 0.04 0.18 -0.04 3.68 3.88 1a7mA20 PRO 146 HD3 0.04 0.25 0.25 -0.04 3.65 4.15 1a7mA20 VAL 147 H 0.07 0.66 -0.16 -0.55 8.24 8.26 1a7mA20 VAL 147 HA 0.04 0.21 0.87 -0.75 4.13 4.50 1a7mA20 VAL 147 HB 0.02 -0.03 -0.19 -0.04 2.12 1.87 1a7mA20 VAL 147 HG13 0.01 0.02 0.01 -0.04 0.97 0.96 1a7mA20 VAL 147 HG23 -0.02 -0.01 -0.14 -0.04 0.95 0.74 1a7mA20 PRO 148 HA 0.19 0.20 0.77 -0.51 4.44 5.09 1a7mA20 PRO 148 HB2 0.28 -0.03 -0.04 -0.04 2.28 2.45 1a7mA20 PRO 148 HB3 0.24 0.20 -0.05 -0.04 2.02 2.37 1a7mA20 PRO 148 HG2 0.29 -0.04 0.03 -0.04 2.03 2.27 1a7mA20 PRO 148 HG3 0.11 0.00 -0.02 -0.04 2.03 2.09 1a7mA20 PRO 148 HD2 0.08 0.08 0.26 -0.04 3.68 4.06 1a7mA20 PRO 148 HD3 0.08 0.20 -0.16 -0.04 3.65 3.74 1a7mA20 ASP 149 H 0.00 0.20 -0.06 -0.55 8.40 8.00 1a7mA20 ASP 149 HA -0.25 0.15 0.87 -0.75 4.63 4.65 1a7mA20 ASP 149 HB2 -0.09 0.07 -0.21 -0.04 2.71 2.43 1a7mA20 ASP 149 HB3 -0.08 0.03 0.07 -0.04 2.70 2.67 1a7mA20 HIS 150 H -0.90 0.30 -0.02 -0.55 8.41 7.24 1a7mA20 HIS 150 HA 0.03 0.17 0.75 -0.75 4.63 4.83 1a7mA20 HIS 150 HB2 0.06 -0.04 0.21 -0.04 3.26 3.45 1a7mA20 HIS 150 HB3 0.05 0.09 0.09 -0.04 3.20 3.38 1a7mA20 HIS 150 HD2 0.05 -0.04 -0.16 -0.04 6.97 6.78 1a7mA20 HIS 150 HE1 0.02 0.07 -0.04 -0.04 7.75 7.76 1a7mA20 SER 151 H -0.24 0.10 -0.24 -0.55 8.46 7.53 1a7mA20 SER 151 HA 0.04 0.16 0.50 -0.75 4.49 4.44 1a7mA20 SER 151 HB2 -0.09 0.04 0.11 -0.04 3.95 3.97 1a7mA20 SER 151 HB3 -0.02 0.03 0.10 -0.04 3.93 4.00 1a7mA20 ASP 152 H 0.04 0.51 -0.56 -0.55 8.40 7.84 1a7mA20 ASP 152 HA -0.01 0.18 0.71 -0.75 4.63 4.76 1a7mA20 ASP 152 HB2 -0.01 0.04 -0.13 -0.04 2.71 2.58 1a7mA20 ASP 152 HB3 -0.00 0.00 -0.03 -0.04 2.70 2.63 1a7mA20 LYS 153 H 0.06 0.23 0.20 -0.55 8.42 8.35 1a7mA20 LYS 153 HA 0.07 0.15 0.80 -0.75 4.32 4.59 1a7mA20 LYS 153 HB2 0.03 -0.01 0.12 -0.04 1.87 1.97 1a7mA20 LYS 153 HB3 -0.39 -0.04 0.07 -0.04 1.79 1.38 1a7mA20 LYS 153 HG2 -0.10 -0.10 -0.46 -0.04 1.46 0.75 1a7mA20 LYS 153 HG3 -0.28 0.06 -0.03 -0.04 1.46 1.17 1a7mA20 LYS 153 HD2 -0.64 -0.05 0.03 -0.04 1.69 1.00 1a7mA20 LYS 153 HD3 -0.17 0.15 0.15 -0.04 1.68 1.76 1a7mA20 LYS 153 HE2 -0.19 0.01 -0.02 -0.04 2.99 2.75 1a7mA20 LYS 153 HE3 -0.16 -0.01 0.02 -0.04 2.99 2.79 1a7mA20 GLU 154 H 0.31 0.17 0.10 -0.55 8.60 8.64 1a7mA20 GLU 154 HA 0.12 0.22 0.62 -0.75 4.29 4.50 1a7mA20 GLU 154 HB2 0.05 0.08 0.04 -0.04 2.09 2.21 1a7mA20 GLU 154 HB3 0.07 0.10 -0.01 -0.04 1.99 2.11 1a7mA20 GLU 154 HG2 0.06 0.10 0.05 -0.04 2.34 2.51 1a7mA20 GLU 154 HG3 0.11 0.07 0.06 -0.04 2.34 2.54 1a7mA20 VAL 155 H -0.02 0.16 0.14 -0.55 8.24 7.97 1a7mA20 VAL 155 HA -0.07 0.12 0.37 -0.75 4.13 3.79 1a7mA20 VAL 155 HB -0.29 0.12 0.03 -0.04 2.12 1.94 1a7mA20 VAL 155 HG13 -0.11 0.01 0.08 -0.04 0.97 0.91 1a7mA20 VAL 155 HG23 -0.95 0.00 0.04 -0.04 0.95 -0.00 1a7mA20 PHE 156 H -0.17 -0.10 -0.56 -0.55 8.34 6.96 1a7mA20 PHE 156 HA -0.07 0.17 0.33 -0.75 4.62 4.30 1a7mA20 PHE 156 HB2 -0.01 -0.09 -0.08 -0.04 3.15 2.93 1a7mA20 PHE 156 HB3 -0.08 0.08 -0.03 -0.04 3.06 2.99 1a7mA20 PHE 156 HD2 -0.06 -0.10 -0.03 -0.04 7.28 7.06 1a7mA20 PHE 156 HE2 -0.03 0.01 0.03 -0.04 7.38 7.35 1a7mA20 PHE 156 HZ -0.02 0.04 0.01 -0.04 7.32 7.31 1a7mA20 GLN 157 H 0.25 0.16 -0.32 -0.55 8.47 8.01 1a7mA20 GLN 157 HA 0.15 -0.07 0.21 -0.75 4.36 3.89 1a7mA20 GLN 157 HB2 0.17 0.17 0.32 -0.04 2.15 2.76 1a7mA20 GLN 157 HB3 0.15 0.08 0.34 -0.04 2.02 2.55 1a7mA20 GLN 157 HG2 0.19 -0.12 -0.04 -0.04 2.40 2.38 1a7mA20 GLN 157 HG3 0.30 -0.04 -0.12 -0.04 2.39 2.49 1a7mA20 GLN 157 HE21 0.11 -0.01 0.00 -0.04 6.97 7.03 1a7mA20 GLN 157 HE22 0.09 -0.01 -0.07 -0.04 7.69 7.66 1a7mA20 LYS 158 H 0.09 0.52 -0.35 -0.55 8.42 8.13 1a7mA20 LYS 158 HA 0.07 -0.03 0.34 -0.75 4.32 3.95 1a7mA20 LYS 158 HB2 0.03 0.14 0.07 -0.04 1.87 2.07 1a7mA20 LYS 158 HB3 0.04 0.06 -0.01 -0.04 1.79 1.83 1a7mA20 LYS 158 HG2 0.05 -0.06 0.02 -0.04 1.46 1.43 1a7mA20 LYS 158 HG3 0.03 -0.04 0.01 -0.04 1.46 1.41 1a7mA20 LYS 158 HD2 0.03 0.05 0.06 -0.04 1.69 1.79 1a7mA20 LYS 158 HD3 0.04 -0.01 0.10 -0.04 1.68 1.78 1a7mA20 LYS 158 HE2 0.04 -0.03 0.00 -0.04 2.99 2.95 1a7mA20 LYS 158 HE3 0.02 -0.02 0.01 -0.04 2.99 2.97 1a7mA20 LYS 159 H 0.12 0.38 -0.67 -0.55 8.42 7.70 1a7mA20 LYS 159 HA 0.15 0.16 0.90 -0.75 4.32 4.78 1a7mA20 LYS 159 HB2 0.17 -0.00 0.11 -0.04 1.87 2.11 1a7mA20 LYS 159 HB3 0.40 -0.04 -0.08 -0.04 1.79 2.03 1a7mA20 LYS 159 HG2 0.11 0.25 -0.06 -0.04 1.46 1.72 1a7mA20 LYS 159 HG3 0.07 -0.17 -0.36 -0.04 1.46 0.96 1a7mA20 LYS 159 HD2 -0.01 0.13 0.03 -0.04 1.69 1.80 1a7mA20 LYS 159 HD3 0.04 0.05 -0.14 -0.04 1.68 1.59 1a7mA20 LYS 159 HE2 0.00 -0.13 -0.01 -0.04 2.99 2.81 1a7mA20 LYS 159 HE3 -0.03 -0.14 0.03 -0.04 2.99 2.81 1a7mA20 LYS 160 H 0.19 0.71 0.19 -0.55 8.42 8.96 1a7mA20 LYS 160 HA 0.51 0.09 0.67 -0.75 4.32 4.84 1a7mA20 LYS 160 HB2 0.14 0.00 -0.17 -0.04 1.87 1.80 1a7mA20 LYS 160 HB3 0.19 -0.14 0.15 -0.04 1.79 1.94 1a7mA20 LYS 160 HG2 -0.24 0.01 -0.11 -0.04 1.46 1.09 1a7mA20 LYS 160 HG3 -0.04 0.23 -0.02 -0.04 1.46 1.59 1a7mA20 LYS 160 HD2 -0.08 -0.06 -0.08 -0.04 1.69 1.43 1a7mA20 LYS 160 HD3 -0.14 0.05 -0.27 -0.04 1.68 1.28 1a7mA20 LYS 160 HE2 -0.51 -0.05 -0.11 -0.04 2.99 2.28 1a7mA20 LYS 160 HE3 -2.04 -0.09 -0.10 -0.04 2.99 0.72 1a7mA20 LEU 161 H 0.15 0.54 -0.34 -0.55 8.37 8.17 1a7mA20 LEU 161 HA -0.06 -0.04 0.44 -0.75 4.35 3.95 1a7mA20 LEU 161 HB2 0.02 0.25 0.04 -0.04 1.64 1.90 1a7mA20 LEU 161 HB3 -0.03 -0.03 0.01 -0.04 1.64 1.56 1a7mA20 LEU 161 HG -0.29 -0.05 -0.01 -0.04 1.64 1.25 1a7mA20 LEU 161 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.79 1a7mA20 LEU 161 HD23 -0.81 0.02 -0.04 -0.04 0.89 0.01 1a7mA20 GLY 162 H 0.18 0.21 -0.33 -0.55 8.43 7.94 1a7mA20 GLY 162 HA2 -0.12 0.19 0.67 -0.51 4.01 4.23 1a7mA20 GLY 162 HA3 -0.19 0.10 0.28 -0.51 4.01 3.69 1a7mA20 CYS 163 H 0.23 0.45 -0.49 -0.55 8.50 8.15 1a7mA20 CYS 163 HA 0.21 0.12 0.94 -0.75 4.58 5.09 1a7mA20 CYS 163 HB2 0.75 0.09 0.09 -0.04 2.97 3.87 1a7mA20 CYS 163 HB3 0.49 0.05 0.13 -0.04 2.97 3.60 1a7mA20 GLN 164 H 0.15 0.66 0.25 -0.55 8.47 8.98 1a7mA20 GLN 164 HA 0.05 0.06 0.49 -0.75 4.36 4.21 1a7mA20 GLN 164 HB2 0.11 0.05 0.15 -0.04 2.15 2.42 1a7mA20 GLN 164 HB3 0.09 -0.05 0.01 -0.04 2.02 2.03 1a7mA20 GLN 164 HG2 0.02 0.07 0.12 -0.04 2.40 2.57 1a7mA20 GLN 164 HG3 0.05 0.03 0.18 -0.04 2.39 2.60 1a7mA20 GLN 164 HE21 0.11 0.06 0.12 -0.04 6.97 7.21 1a7mA20 GLN 164 HE22 0.05 -0.13 0.10 -0.04 7.69 7.67 1a7mA20 LEU 165 H 0.07 0.06 -0.70 -0.55 8.37 7.26 1a7mA20 LEU 165 HA 0.26 0.08 0.35 -0.75 4.35 4.29 1a7mA20 LEU 165 HB2 -0.06 -0.11 -0.21 -0.04 1.64 1.23 1a7mA20 LEU 165 HB3 -0.09 0.04 -0.13 -0.04 1.64 1.41 1a7mA20 LEU 165 HG -0.03 0.12 0.02 -0.04 1.64 1.71 1a7mA20 LEU 165 HD13 -0.11 -0.02 -0.07 -0.04 0.93 0.70 1a7mA20 LEU 165 HD23 0.13 -0.01 -0.16 -0.04 0.89 0.81 1a7mA20 LEU 166 H -0.13 0.24 -0.23 -0.55 8.37 7.71 1a7mA20 LEU 166 HA -0.15 -0.02 0.46 -0.75 4.35 3.88 1a7mA20 LEU 166 HB2 -0.23 0.07 0.37 -0.04 1.64 1.81 1a7mA20 LEU 166 HB3 -0.67 0.04 0.07 -0.04 1.64 1.04 1a7mA20 LEU 166 HG -0.04 -0.07 0.06 -0.04 1.64 1.54 1a7mA20 LEU 166 HD13 -0.22 0.04 0.07 -0.04 0.93 0.78 1a7mA20 LEU 166 HD23 -0.54 0.02 0.02 -0.04 0.89 0.35 1a7mA20 GLY 167 H -0.55 0.52 -0.04 -0.55 8.43 7.81 1a7mA20 GLY 167 HA2 -0.42 0.01 0.31 -0.51 4.01 3.41 1a7mA20 GLY 167 HA3 -0.26 0.04 -0.36 -0.51 4.01 2.93 1a7mA20 THR 168 H -0.02 0.21 -0.77 -0.55 8.28 7.15 1a7mA20 THR 168 HA -0.14 0.16 0.81 -0.75 4.39 4.46 1a7mA20 THR 168 HB 0.23 0.17 0.18 -0.04 4.32 4.86 1a7mA20 THR 168 HG23 -0.26 -0.03 -0.12 -0.04 1.22 0.77 1a7mA20 TYR 169 H 0.18 0.71 0.13 -0.55 8.29 8.76 1a7mA20 TYR 169 HA -0.15 -0.07 0.41 -0.75 4.56 3.99 1a7mA20 TYR 169 HB2 0.24 0.03 0.09 -0.04 3.06 3.38 1a7mA20 TYR 169 HB3 -0.01 0.15 0.38 -0.04 2.98 3.45 1a7mA20 TYR 169 HD2 0.03 0.06 -0.05 -0.04 7.15 7.15 1a7mA20 TYR 169 HE2 -0.02 0.00 -0.10 -0.04 6.85 6.69 1a7mA20 LYS 170 H 0.10 0.80 -0.23 -0.55 8.42 8.53 1a7mA20 LYS 170 HA -0.07 -0.10 0.34 -0.75 4.32 3.74 1a7mA20 LYS 170 HB2 0.07 -0.08 -0.09 -0.04 1.87 1.73 1a7mA20 LYS 170 HB3 0.17 0.13 -0.10 -0.04 1.79 1.96 1a7mA20 LYS 170 HG2 -0.00 0.07 -0.27 -0.04 1.46 1.22 1a7mA20 LYS 170 HG3 0.02 -0.05 -0.13 -0.04 1.46 1.26 1a7mA20 LYS 170 HD2 0.29 0.03 -0.06 -0.04 1.69 1.92 1a7mA20 LYS 170 HD3 0.16 0.09 0.10 -0.04 1.68 1.99 1a7mA20 LYS 170 HE2 0.16 -0.07 -0.09 -0.04 2.99 2.95 1a7mA20 LYS 170 HE3 0.31 -0.04 -0.00 -0.04 2.99 3.22 1a7mA20 GLN 171 H -0.13 0.40 -0.39 -0.55 8.47 7.81 1a7mA20 GLN 171 HA -0.09 0.02 0.47 -0.75 4.36 4.00 1a7mA20 GLN 171 HB2 -0.17 0.13 0.12 -0.04 2.15 2.19 1a7mA20 GLN 171 HB3 -0.09 -0.06 0.01 -0.04 2.02 1.83 1a7mA20 GLN 171 HG2 -0.04 -0.07 -0.00 -0.04 2.40 2.24 1a7mA20 GLN 171 HG3 -0.05 0.19 0.10 -0.04 2.39 2.59 1a7mA20 GLN 171 HE21 -0.01 -0.06 -0.06 -0.04 6.97 6.79 1a7mA20 GLN 171 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.58 1a7mA20 VAL 172 H -0.31 0.46 -0.14 -0.55 8.24 7.71 1a7mA20 VAL 172 HA -0.14 0.17 0.64 -0.75 4.13 4.05 1a7mA20 VAL 172 HB -0.10 -0.03 -0.01 -0.04 2.12 1.94 1a7mA20 VAL 172 HG13 -0.41 0.03 -0.13 -0.04 0.97 0.42 1a7mA20 VAL 172 HG23 -0.46 0.05 0.09 -0.04 0.95 0.59 1a7mA20 ILE 173 H -0.35 0.80 0.16 -0.55 8.25 8.31 1a7mA20 ILE 173 HA -0.35 -0.01 0.44 -0.75 4.18 3.50 1a7mA20 ILE 173 HB -0.46 0.13 0.10 -0.04 1.89 1.62 1a7mA20 ILE 173 HG12 -0.80 0.13 0.12 -0.04 1.49 0.90 1a7mA20 ILE 173 HG13 -2.39 -0.03 -0.10 -0.04 1.21 -1.35 1a7mA20 ILE 173 HG23 -0.29 -0.03 -0.13 -0.04 0.93 0.44 1a7mA20 ILE 173 HD13 -0.33 -0.02 -0.03 -0.04 0.88 0.46 1a7mA20 SER 174 H -0.21 0.48 -0.26 -0.55 8.46 7.93 1a7mA20 SER 174 HA -0.14 -0.05 0.27 -0.75 4.49 3.83 1a7mA20 SER 174 HB2 -0.08 -0.05 0.02 -0.04 3.95 3.80 1a7mA20 SER 174 HB3 -0.09 0.04 0.11 -0.04 3.93 3.94 1a7mA20 VAL 175 H -0.21 0.38 -1.01 -0.55 8.24 6.86 1a7mA20 VAL 175 HA -0.10 0.16 0.81 -0.75 4.13 4.25 1a7mA20 VAL 175 HB -0.06 0.04 -0.00 -0.04 2.12 2.06 1a7mA20 VAL 175 HG13 -0.00 0.03 0.10 -0.04 0.97 1.05 1a7mA20 VAL 175 HG23 0.07 -0.02 0.05 -0.04 0.95 1.01 1a7mA20 VAL 176 H -0.40 0.47 0.14 -0.55 8.24 7.90 1a7mA20 VAL 176 HA -0.66 0.14 0.74 -0.75 4.13 3.59 1a7mA20 VAL 176 HB -0.55 -0.03 0.10 -0.04 2.12 1.60 1a7mA20 VAL 176 HG13 -1.67 0.09 -0.02 -0.04 0.97 -0.68 1a7mA20 VAL 176 HG23 -0.31 0.03 0.10 -0.04 0.95 0.73 1a7mA20 VAL 177 H -0.36 0.87 0.18 -0.55 8.24 8.38 1a7mA20 VAL 177 HA -0.31 0.03 0.44 -0.75 4.13 3.54 1a7mA20 VAL 177 HB -0.18 0.02 0.02 -0.04 2.12 1.94 1a7mA20 VAL 177 HG13 -0.14 0.01 -0.19 -0.04 0.97 0.60 1a7mA20 VAL 177 HG23 -0.04 -0.02 0.02 -0.04 0.95 0.86 1a7mA20 GLN 178 H -0.30 0.06 -1.10 -0.55 8.47 6.58 1a7mA20 GLN 178 HA -0.12 0.13 0.66 -0.75 4.36 4.28 1a7mA20 GLN 178 HB2 -0.12 0.11 0.05 -0.04 2.15 2.15 1a7mA20 GLN 178 HB3 -0.08 -0.05 0.15 -0.04 2.02 2.01 1a7mA20 GLN 178 HG2 -0.10 -0.14 -0.27 -0.04 2.40 1.85 1a7mA20 GLN 178 HG3 -0.08 0.15 0.08 -0.04 2.39 2.50 1a7mA20 GLN 178 HE21 -0.05 0.04 -0.04 -0.04 6.97 6.88 1a7mA20 GLN 178 HE22 -0.03 -0.05 0.00 -0.04 7.69 7.57 1a7mA20 ALA 179 H -0.51 0.27 -0.64 -0.55 8.40 6.98 1a7mA20 ALA 179 HA -0.03 0.15 0.86 -0.75 4.34 4.56 1a7mA20 ALA 179 HB3 -0.09 0.06 0.17 -0.04 1.41 1.50 1a7mA20 PHE 180 H -0.77 0.28 -0.02 -0.55 8.34 7.27 1a7mA20 PHE 180 HA 0.03 0.19 0.48 -0.75 4.62 4.56 1a7mA20 PHE 180 HB2 0.03 0.02 0.03 -0.04 3.15 3.19 1a7mA20 PHE 180 HB3 0.05 0.02 -0.18 -0.04 3.06 2.90 1a7mA20 PHE 180 HD2 0.04 -0.07 -0.16 -0.04 7.28 7.06 1a7mA20 PHE 180 HE2 -0.03 0.05 -0.16 -0.04 7.38 7.21 1a7mA20 PHE 180 HZ -0.09 -0.04 -0.14 -0.04 7.32 7.00