============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 12 0.900 -8.734 13.668 -5.706 -99.200 -91.000 TRP 27 1.040 -2.859 -12.151 4.286 -99.200 -91.000 TRP6 27 1.020 -4.239 -10.915 5.747 -99.200 -91.000 PHE 29 1.000 3.542 -8.158 9.058 -99.200 -91.000 TRP 39 1.040 6.283 -2.327 11.512 -99.200 -91.000 TRP6 39 1.020 6.353 -1.614 9.264 -99.200 -91.000 TRP 43 1.040 -5.939 -9.577 0.877 -99.200 -91.000 TRP6 43 1.020 -4.149 -11.075 0.534 -99.200 -91.000 PHE 44 1.000 -0.824 -3.072 2.054 -99.200 -91.000 PHE 52 1.000 -7.724 -0.036 -5.080 -99.200 -91.000 TYR 53 0.840 -5.652 0.401 3.820 -99.200 -91.000 TYR 54 0.840 -10.182 -4.560 -0.130 -99.200 -91.000 PHE 71 1.000 2.989 8.142 -3.635 -99.200 -91.000 HIS 86 0.900 14.596 -9.487 4.088 -99.200 -91.000 PHE 88 1.000 7.252 -3.456 0.057 -99.200 -91.000 HIS 92 0.900 3.200 12.977 -5.718 -99.200 -91.000 TYR 98 0.840 0.632 6.052 1.883 -99.200 -91.000 PHE 99 1.000 9.052 4.291 4.956 -99.200 -91.000 PHE 100 1.000 2.941 0.218 1.600 -99.200 -91.000 TRP 111 1.040 4.095 -7.561 -2.198 -99.200 -91.000 TRP6 111 1.020 1.949 -7.002 -3.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yryA1 GLY 1 HA2 0.00 -0.05 0.18 -0.51 4.01 3.63 2yryA1 GLY 1 HA3 0.00 -0.04 0.11 -0.51 4.01 3.57 2yryA1 SER 2 H 0.00 0.15 0.01 -0.55 8.46 8.08 2yryA1 SER 2 HA 0.00 0.06 0.68 -0.75 4.49 4.48 2yryA1 SER 2 HB2 0.00 -0.05 0.04 -0.04 3.95 3.91 2yryA1 SER 2 HB3 0.00 0.04 0.02 -0.04 3.93 3.95 2yryA1 SER 3 H 0.00 0.11 0.09 -0.55 8.46 8.12 2yryA1 SER 3 HA 0.00 0.21 0.72 -0.75 4.49 4.67 2yryA1 SER 3 HB2 0.00 0.00 0.08 -0.04 3.95 3.99 2yryA1 SER 3 HB3 0.00 -0.07 0.12 -0.04 3.93 3.94 2yryA1 GLY 4 H 0.00 0.15 0.15 -0.55 8.43 8.19 2yryA1 GLY 4 HA2 0.00 -0.05 0.32 -0.51 4.01 3.78 2yryA1 GLY 4 HA3 0.00 0.27 0.88 -0.51 4.01 4.65 2yryA1 SER 5 H 0.00 0.14 0.14 -0.55 8.46 8.20 2yryA1 SER 5 HA 0.01 0.00 0.32 -0.75 4.49 4.07 2yryA1 SER 5 HB2 0.01 0.01 0.17 -0.04 3.95 4.09 2yryA1 SER 5 HB3 0.01 -0.02 -0.03 -0.04 3.93 3.84 2yryA1 SER 6 H 0.01 -0.16 -0.30 -0.55 8.46 7.46 2yryA1 SER 6 HA 0.01 0.26 0.98 -0.75 4.49 4.98 2yryA1 SER 6 HB2 0.00 0.06 0.03 -0.04 3.95 4.01 2yryA1 SER 6 HB3 0.00 0.09 -0.03 -0.04 3.93 3.96 2yryA1 GLY 7 H 0.01 -0.10 0.06 -0.55 8.43 7.85 2yryA1 GLY 7 HA2 0.01 -0.04 0.36 -0.51 4.01 3.83 2yryA1 GLY 7 HA3 0.01 0.27 0.78 -0.51 4.01 4.56 2yryA1 GLY 8 H 0.01 0.14 0.05 -0.55 8.43 8.09 2yryA1 GLY 8 HA2 0.01 0.23 0.80 -0.51 4.01 4.54 2yryA1 GLY 8 HA3 0.01 0.01 0.36 -0.51 4.01 3.87 2yryA1 LYS 9 H 0.01 0.27 -0.06 -0.55 8.42 8.09 2yryA1 LYS 9 HA 0.01 0.07 0.43 -0.75 4.32 4.08 2yryA1 LYS 9 HB2 0.01 0.22 0.04 -0.04 1.87 2.10 2yryA1 LYS 9 HB3 0.01 -0.09 -0.14 -0.04 1.79 1.53 2yryA1 LYS 9 HG2 0.02 0.02 -0.43 -0.04 1.46 1.03 2yryA1 LYS 9 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 2yryA1 LYS 9 HD2 0.02 -0.06 -0.12 -0.04 1.69 1.49 2yryA1 LYS 9 HD3 0.02 0.03 -0.13 -0.04 1.68 1.56 2yryA1 LYS 9 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2yryA1 LYS 9 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 2yryA1 ARG 10 H 0.01 0.20 0.08 -0.55 8.46 8.20 2yryA1 ARG 10 HA 0.02 0.15 0.92 -0.75 4.34 4.68 2yryA1 ARG 10 HB2 0.00 -0.00 0.12 -0.04 1.90 1.97 2yryA1 ARG 10 HB3 0.00 0.04 -0.10 -0.04 1.80 1.70 2yryA1 ARG 10 HG2 0.00 0.03 -0.06 -0.04 1.67 1.60 2yryA1 ARG 10 HG3 0.01 0.07 -0.06 -0.04 1.67 1.64 2yryA1 ARG 10 HD2 0.00 0.05 -0.13 -0.04 3.22 3.11 2yryA1 ARG 10 HD3 0.01 -0.21 -0.38 -0.04 3.22 2.60 2yryA1 SER 11 H 0.05 0.16 0.14 -0.55 8.46 8.27 2yryA1 SER 11 HA 0.03 0.19 0.80 -0.75 4.49 4.75 2yryA1 SER 11 HB2 0.07 -0.00 -0.01 -0.04 3.95 3.97 2yryA1 SER 11 HB3 0.14 -0.02 0.13 -0.04 3.93 4.14 2yryA1 HIS 12 H 0.14 0.09 0.17 -0.55 8.41 8.26 2yryA1 HIS 12 HA 0.01 0.22 0.88 -0.75 4.63 4.99 2yryA1 HIS 12 HB2 0.02 -0.03 0.06 -0.04 3.26 3.27 2yryA1 HIS 12 HB3 0.02 0.01 -0.07 -0.04 3.20 3.11 2yryA1 HIS 12 HD2 0.02 -0.00 -0.03 -0.04 6.97 6.92 2yryA1 HIS 12 HE1 0.02 -0.00 -0.04 -0.04 7.75 7.68 2yryA1 SER 13 H 0.01 0.22 0.02 -0.55 8.46 8.17 2yryA1 SER 13 HA 0.03 0.19 0.93 -0.75 4.49 4.89 2yryA1 SER 13 HB2 -0.00 0.00 -0.12 -0.04 3.95 3.79 2yryA1 SER 13 HB3 -0.00 0.01 0.14 -0.04 3.93 4.04 2yryA1 MET 14 H 0.04 0.25 0.01 -0.55 8.47 8.23 2yryA1 MET 14 HA 0.04 0.21 0.94 -0.75 4.52 4.96 2yryA1 MET 14 HB2 0.07 -0.01 0.00 -0.04 2.15 2.17 2yryA1 MET 14 HB3 0.12 0.02 -0.06 -0.04 2.03 2.06 2yryA1 MET 14 HG2 0.12 -0.14 -0.38 -0.04 2.63 2.19 2yryA1 MET 14 HG3 0.10 0.01 -0.11 -0.04 2.56 2.52 2yryA1 MET 14 HE3 0.10 -0.00 -0.04 -0.04 2.10 2.12 2yryA1 LYS 15 H -0.00 0.29 0.10 -0.55 8.42 8.25 2yryA1 LYS 15 HA -0.27 0.04 0.44 -0.75 4.32 3.77 2yryA1 LYS 15 HB2 -0.07 0.07 -0.45 -0.04 1.87 1.37 2yryA1 LYS 15 HB3 -0.08 0.00 -0.22 -0.04 1.79 1.45 2yryA1 LYS 15 HG2 -0.17 0.01 -0.03 -0.04 1.46 1.24 2yryA1 LYS 15 HG3 -0.14 0.02 0.09 -0.04 1.46 1.39 2yryA1 LYS 15 HD2 -0.07 -0.01 -0.02 -0.04 1.69 1.55 2yryA1 LYS 15 HD3 -0.06 -0.01 -0.08 -0.04 1.68 1.49 2yryA1 LYS 15 HE2 -0.05 -0.04 -0.17 -0.04 2.99 2.68 2yryA1 LYS 15 HE3 -0.07 0.10 -0.12 -0.04 2.99 2.86 2yryA1 ARG 16 H -0.56 0.11 0.03 -0.55 8.46 7.49 2yryA1 ARG 16 HA -0.17 0.03 0.40 -0.75 4.34 3.85 2yryA1 ARG 16 HB2 -0.88 -0.03 0.01 -0.04 1.90 0.96 2yryA1 ARG 16 HB3 -0.26 -0.01 0.10 -0.04 1.80 1.58 2yryA1 ARG 16 HG2 -0.02 0.19 -0.26 -0.04 1.67 1.54 2yryA1 ARG 16 HG3 0.08 -0.05 -0.12 -0.04 1.67 1.53 2yryA1 ARG 16 HD2 0.24 -0.05 -0.13 -0.04 3.22 3.24 2yryA1 ARG 16 HD3 0.07 -0.02 -0.08 -0.04 3.22 3.14 2yryA1 ASN 17 H 0.00 0.12 0.20 -0.55 8.53 8.30 2yryA1 ASN 17 HA -0.02 0.09 0.31 -0.75 4.76 4.38 2yryA1 ASN 17 HB2 0.02 -0.03 0.08 -0.04 2.88 2.92 2yryA1 ASN 17 HB3 0.01 -0.13 -0.10 -0.04 2.79 2.52 2yryA1 ASN 17 HD21 0.03 -0.00 0.12 -0.04 7.03 7.14 2yryA1 ASN 17 HD22 0.02 0.01 0.05 -0.04 7.74 7.77 2yryA1 PRO 18 HA -0.02 0.16 0.45 -0.51 4.44 4.52 2yryA1 PRO 18 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.25 2yryA1 PRO 18 HB3 -0.02 0.05 0.11 -0.04 2.02 2.13 2yryA1 PRO 18 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 2yryA1 PRO 18 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 2yryA1 PRO 18 HD2 -0.01 0.05 0.19 -0.04 3.68 3.88 2yryA1 PRO 18 HD3 -0.02 0.19 0.15 -0.04 3.65 3.92 2yryA1 ASN 19 H 0.00 0.08 -0.27 -0.55 8.53 7.79 2yryA1 ASN 19 HA 0.00 0.24 0.79 -0.75 4.76 5.04 2yryA1 ASN 19 HB2 0.00 -0.04 0.06 -0.04 2.88 2.86 2yryA1 ASN 19 HB3 0.01 0.01 0.19 -0.04 2.79 2.95 2yryA1 ASN 19 HD21 -0.00 -0.11 -0.23 -0.04 7.03 6.65 2yryA1 ASN 19 HD22 -0.00 0.01 -0.10 -0.04 7.74 7.61 2yryA1 ALA 20 H 0.01 0.35 -0.56 -0.55 8.40 7.66 2yryA1 ALA 20 HA 0.02 0.22 0.90 -0.75 4.34 4.72 2yryA1 ALA 20 HB3 0.04 -0.03 -0.05 -0.04 1.41 1.33 2yryA1 PRO 21 HA 0.02 0.04 0.41 -0.51 4.44 4.40 2yryA1 PRO 21 HB2 0.01 0.08 -0.08 -0.04 2.28 2.26 2yryA1 PRO 21 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 2yryA1 PRO 21 HG2 0.02 -0.03 0.11 -0.04 2.03 2.09 2yryA1 PRO 21 HG3 0.01 0.06 0.08 -0.04 2.03 2.13 2yryA1 PRO 21 HD2 0.02 0.02 0.25 -0.04 3.68 3.93 2yryA1 PRO 21 HD3 0.02 0.25 0.16 -0.04 3.65 4.03 2yryA1 VAL 22 H 0.03 0.12 0.14 -0.55 8.24 7.99 2yryA1 VAL 22 HA 0.06 0.03 0.44 -0.75 4.13 3.90 2yryA1 VAL 22 HB 0.06 0.04 0.06 -0.04 2.12 2.24 2yryA1 VAL 22 HG13 0.04 -0.01 0.05 -0.04 0.97 1.01 2yryA1 VAL 22 HG23 0.06 -0.02 -0.27 -0.04 0.95 0.68 2yryA1 THR 23 H 0.03 0.47 0.48 -0.55 8.28 8.72 2yryA1 THR 23 HA -0.01 0.06 0.47 -0.75 4.39 4.15 2yryA1 THR 23 HB 0.00 -0.05 0.16 -0.04 4.32 4.39 2yryA1 THR 23 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.10 2yryA1 LYS 24 H -0.01 0.27 0.21 -0.55 8.42 8.34 2yryA1 LYS 24 HA -0.15 0.16 0.63 -0.75 4.32 4.21 2yryA1 LYS 24 HB2 -0.22 0.10 -0.23 -0.04 1.87 1.48 2yryA1 LYS 24 HB3 -0.22 -0.08 -0.03 -0.04 1.79 1.42 2yryA1 LYS 24 HG2 -1.02 0.02 -0.18 -0.04 1.46 0.24 2yryA1 LYS 24 HG3 -0.50 0.06 0.04 -0.04 1.46 1.01 2yryA1 LYS 24 HD2 -0.57 0.05 -0.09 -0.04 1.69 1.04 2yryA1 LYS 24 HD3 -1.43 -0.06 -0.11 -0.04 1.68 0.03 2yryA1 LYS 24 HE2 -1.79 -0.06 -0.24 -0.04 2.99 0.87 2yryA1 LYS 24 HE3 -2.00 0.02 -0.16 -0.04 2.99 0.81 2yryA1 ALA 25 H -0.16 0.26 0.16 -0.55 8.40 8.11 2yryA1 ALA 25 HA -0.09 0.26 1.04 -0.75 4.34 4.80 2yryA1 ALA 25 HB3 0.07 0.01 0.01 -0.04 1.41 1.46 2yryA1 GLY 26 H -0.71 0.62 0.28 -0.55 8.43 8.08 2yryA1 GLY 26 HA2 0.32 0.01 0.47 -0.51 4.01 4.30 2yryA1 GLY 26 HA3 0.44 0.07 0.33 -0.51 4.01 4.33 2yryA1 TRP 27 H 0.86 0.13 0.16 -0.55 7.97 8.57 2yryA1 TRP 27 HA 0.42 0.09 0.69 -0.75 4.62 5.07 2yryA1 TRP 27 HB2 0.34 -0.04 0.21 -0.04 3.23 3.69 2yryA1 TRP 27 HB3 0.20 0.06 0.01 -0.04 3.23 3.45 2yryA1 TRP 27 HD1 0.39 0.00 0.06 -0.04 7.22 7.63 2yryA1 TRP 27 HE1 -0.46 0.02 -0.00 -0.04 10.20 9.72 2yryA1 TRP 27 HE3 0.17 0.14 -0.29 -0.04 7.59 7.56 2yryA1 TRP 27 HZ2 -0.21 -0.12 0.04 -0.04 7.44 7.12 2yryA1 TRP 27 HZ3 0.15 0.16 -0.17 -0.04 7.13 7.23 2yryA1 TRP 27 HH2 0.07 0.00 0.09 -0.04 7.19 7.31 2yryA1 LEU 28 H 0.08 0.43 0.47 -0.55 8.37 8.81 2yryA1 LEU 28 HA 0.15 0.17 0.96 -0.75 4.35 4.87 2yryA1 LEU 28 HB2 -1.18 -0.00 0.05 -0.04 1.64 0.46 2yryA1 LEU 28 HB3 -0.65 0.00 0.02 -0.04 1.64 0.97 2yryA1 LEU 28 HG -0.32 -0.00 -0.40 -0.04 1.64 0.88 2yryA1 LEU 28 HD13 -1.77 -0.01 -0.13 -0.04 0.93 -1.02 2yryA1 LEU 28 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 2yryA1 PHE 29 H 0.20 0.40 0.18 -0.55 8.34 8.57 2yryA1 PHE 29 HA 0.18 0.15 0.84 -0.75 4.62 5.04 2yryA1 PHE 29 HB2 -0.22 -0.00 0.08 -0.04 3.15 2.97 2yryA1 PHE 29 HB3 0.18 -0.02 -0.16 -0.04 3.06 3.02 2yryA1 PHE 29 HD2 0.06 -0.02 -0.18 -0.04 7.28 7.10 2yryA1 PHE 29 HE2 0.06 0.02 -0.08 -0.04 7.38 7.33 2yryA1 PHE 29 HZ 0.02 0.02 -0.06 -0.04 7.32 7.26 2yryA1 LYS 30 H 0.27 0.51 0.12 -0.55 8.42 8.76 2yryA1 LYS 30 HA 0.34 0.15 0.85 -0.75 4.32 4.90 2yryA1 LYS 30 HB2 0.40 -0.05 0.03 -0.04 1.87 2.21 2yryA1 LYS 30 HB3 0.14 0.06 0.16 -0.04 1.79 2.11 2yryA1 LYS 30 HG2 0.02 0.18 -0.12 -0.04 1.46 1.49 2yryA1 LYS 30 HG3 0.22 0.02 0.08 -0.04 1.46 1.74 2yryA1 LYS 30 HD2 0.04 -0.05 -0.05 -0.04 1.69 1.60 2yryA1 LYS 30 HD3 -0.34 -0.01 -0.04 -0.04 1.68 1.25 2yryA1 LYS 30 HE2 0.14 -0.02 -0.02 -0.04 2.99 3.05 2yryA1 LYS 30 HE3 -0.35 -0.03 -0.07 -0.04 2.99 2.51 2yryA1 GLN 31 H -0.05 0.18 0.15 -0.55 8.47 8.20 2yryA1 GLN 31 HA -1.16 -0.01 0.45 -0.75 4.36 2.89 2yryA1 GLN 31 HB2 -1.03 -0.09 0.08 -0.04 2.15 1.07 2yryA1 GLN 31 HB3 -0.55 0.06 0.00 -0.04 2.02 1.49 2yryA1 GLN 31 HG2 -1.04 0.06 0.12 -0.04 2.40 1.49 2yryA1 GLN 31 HG3 -2.00 -0.10 -0.01 -0.04 2.39 0.23 2yryA1 GLN 31 HE21 -0.44 -0.08 -0.07 -0.04 6.97 6.34 2yryA1 GLN 31 HE22 -0.54 0.00 -0.06 -0.04 7.69 7.05 2yryA1 ALA 32 H -0.51 0.38 0.35 -0.55 8.40 8.07 2yryA1 ALA 32 HA -0.13 0.04 0.54 -0.75 4.34 4.03 2yryA1 ALA 32 HB3 -0.14 -0.04 0.11 -0.04 1.41 1.29 2yryA1 SER 33 H -0.10 0.03 0.14 -0.55 8.46 7.99 2yryA1 SER 33 HA -0.13 0.09 0.39 -0.75 4.49 4.09 2yryA1 SER 33 HB2 -0.07 -0.02 0.14 -0.04 3.95 3.96 2yryA1 SER 33 HB3 -0.06 0.05 0.15 -0.04 3.93 4.03 2yryA1 SER 34 H -0.11 0.10 0.13 -0.55 8.46 8.03 2yryA1 SER 34 HA -0.13 0.09 0.28 -0.75 4.49 3.97 2yryA1 SER 34 HB2 -0.10 0.01 0.12 -0.04 3.95 3.94 2yryA1 SER 34 HB3 -0.08 -0.08 0.09 -0.04 3.93 3.83 2yryA1 GLY 35 H -0.07 -0.13 -0.62 -0.55 8.43 7.07 2yryA1 GLY 35 HA2 -0.05 0.02 0.28 -0.51 4.01 3.75 2yryA1 GLY 35 HA3 -0.05 -0.11 0.29 -0.51 4.01 3.63 2yryA1 VAL 36 H -0.05 -0.03 0.03 -0.55 8.24 7.64 2yryA1 VAL 36 HA -0.04 0.04 0.47 -0.75 4.13 3.84 2yryA1 VAL 36 HB -0.03 -0.02 0.07 -0.04 2.12 2.10 2yryA1 VAL 36 HG13 -0.05 -0.00 -0.01 -0.04 0.97 0.87 2yryA1 VAL 36 HG23 -0.02 -0.01 -0.11 -0.04 0.95 0.77 2yryA1 LYS 37 H -0.05 0.10 0.14 -0.55 8.42 8.06 2yryA1 LYS 37 HA -0.15 0.20 0.74 -0.75 4.32 4.36 2yryA1 LYS 37 HB2 -0.04 -0.05 0.23 -0.04 1.87 1.96 2yryA1 LYS 37 HB3 -0.07 -0.03 0.06 -0.04 1.79 1.70 2yryA1 LYS 37 HG2 -0.08 0.21 -0.05 -0.04 1.46 1.50 2yryA1 LYS 37 HG3 -0.06 -0.05 0.06 -0.04 1.46 1.37 2yryA1 LYS 37 HD2 -0.11 -0.08 0.00 -0.04 1.69 1.47 2yryA1 LYS 37 HD3 -0.14 0.10 -0.07 -0.04 1.68 1.53 2yryA1 LYS 37 HE2 -0.06 -0.05 0.02 -0.04 2.99 2.86 2yryA1 LYS 37 HE3 -0.09 -0.05 0.01 -0.04 2.99 2.81 2yryA1 GLN 38 H -0.21 0.38 0.18 -0.55 8.47 8.26 2yryA1 GLN 38 HA 0.03 0.06 0.42 -0.75 4.36 4.11 2yryA1 GLN 38 HB2 0.08 -0.03 0.13 -0.04 2.15 2.29 2yryA1 GLN 38 HB3 0.01 0.18 -0.24 -0.04 2.02 1.93 2yryA1 GLN 38 HG2 -0.04 -0.04 -0.35 -0.04 2.40 1.93 2yryA1 GLN 38 HG3 0.00 0.02 -0.47 -0.04 2.39 1.90 2yryA1 GLN 38 HE21 0.09 0.15 -0.07 -0.04 6.97 7.10 2yryA1 GLN 38 HE22 0.05 -0.02 -0.04 -0.04 7.69 7.64 2yryA1 TRP 39 H 0.30 0.18 0.14 -0.55 7.97 8.05 2yryA1 TRP 39 HA 0.07 0.21 0.87 -0.75 4.62 5.01 2yryA1 TRP 39 HB2 0.17 0.00 0.02 -0.04 3.23 3.38 2yryA1 TRP 39 HB3 0.30 -0.03 -0.18 -0.04 3.23 3.28 2yryA1 TRP 39 HD1 0.02 0.01 -0.10 -0.04 7.22 7.10 2yryA1 TRP 39 HE1 -0.03 -0.02 -0.06 -0.04 10.20 10.05 2yryA1 TRP 39 HE3 0.14 -0.07 -0.75 -0.04 7.59 6.87 2yryA1 TRP 39 HZ2 -0.03 -0.00 -0.08 -0.04 7.44 7.29 2yryA1 TRP 39 HZ3 -0.01 0.15 0.02 -0.04 7.13 7.25 2yryA1 TRP 39 HH2 0.01 -0.04 -0.14 -0.04 7.19 6.98 2yryA1 ASN 40 H 0.31 0.53 0.03 -0.55 8.53 8.86 2yryA1 ASN 40 HA 0.16 0.14 0.95 -0.75 4.76 5.26 2yryA1 ASN 40 HB2 0.09 0.11 0.12 -0.04 2.88 3.16 2yryA1 ASN 40 HB3 0.10 0.04 -0.01 -0.04 2.79 2.88 2yryA1 ASN 40 HD21 0.05 -0.02 -0.08 -0.04 7.03 6.93 2yryA1 ASN 40 HD22 0.07 0.02 -0.03 -0.04 7.74 7.76 2yryA1 LYS 41 H 0.03 0.16 0.06 -0.55 8.42 8.12 2yryA1 LYS 41 HA -0.38 0.09 0.60 -0.75 4.32 3.87 2yryA1 LYS 41 HB2 -0.76 -0.04 0.07 -0.04 1.87 1.10 2yryA1 LYS 41 HB3 -0.15 0.00 0.12 -0.04 1.79 1.72 2yryA1 LYS 41 HG2 0.07 0.10 -0.13 -0.04 1.46 1.45 2yryA1 LYS 41 HG3 -1.25 -0.04 -0.13 -0.04 1.46 0.01 2yryA1 LYS 41 HD2 -0.21 -0.01 -0.04 -0.04 1.69 1.38 2yryA1 LYS 41 HD3 -0.29 0.00 -0.06 -0.04 1.68 1.29 2yryA1 LYS 41 HE2 -0.42 -0.01 -0.04 -0.04 2.99 2.49 2yryA1 LYS 41 HE3 -0.29 -0.02 -0.08 -0.04 2.99 2.56 2yryA1 ARG 42 H 0.17 0.62 0.48 -0.55 8.46 9.18 2yryA1 ARG 42 HA 0.52 0.19 0.78 -0.75 4.34 5.07 2yryA1 ARG 42 HB2 0.36 -0.05 -0.03 -0.04 1.90 2.14 2yryA1 ARG 42 HB3 0.30 0.07 0.03 -0.04 1.80 2.16 2yryA1 ARG 42 HG2 0.21 0.09 -0.80 -0.04 1.67 1.13 2yryA1 ARG 42 HG3 0.17 -0.03 -0.15 -0.04 1.67 1.62 2yryA1 ARG 42 HD2 0.24 -0.09 -0.11 -0.04 3.22 3.23 2yryA1 ARG 42 HD3 0.28 0.11 0.15 -0.04 3.22 3.72 2yryA1 TRP 43 H 0.15 0.48 0.12 -0.55 7.97 8.18 2yryA1 TRP 43 HA -0.86 0.03 0.71 -0.75 4.62 3.75 2yryA1 TRP 43 HB2 -1.49 -0.10 -0.16 -0.04 3.23 1.43 2yryA1 TRP 43 HB3 -0.30 0.05 -0.02 -0.04 3.23 2.92 2yryA1 TRP 43 HD1 -0.12 0.00 -0.15 -0.04 7.22 6.92 2yryA1 TRP 43 HE1 -0.10 0.06 -0.09 -0.04 10.20 10.03 2yryA1 TRP 43 HE3 -2.50 -0.01 -0.10 -0.04 7.59 4.95 2yryA1 TRP 43 HZ2 -0.02 0.04 -0.08 -0.04 7.44 7.34 2yryA1 TRP 43 HZ3 0.02 -0.20 0.03 -0.04 7.13 6.94 2yryA1 TRP 43 HH2 0.07 0.08 -0.19 -0.04 7.19 7.11 2yryA1 PHE 44 H -0.47 0.32 0.27 -0.55 8.34 7.90 2yryA1 PHE 44 HA -0.31 0.15 0.91 -0.75 4.62 4.61 2yryA1 PHE 44 HB2 -0.54 0.20 0.22 -0.04 3.15 2.98 2yryA1 PHE 44 HB3 -0.62 -0.01 -0.07 -0.04 3.06 2.31 2yryA1 PHE 44 HD2 -0.50 -0.04 -0.33 -0.04 7.28 6.38 2yryA1 PHE 44 HE2 -0.76 0.01 -0.14 -0.04 7.38 6.46 2yryA1 PHE 44 HZ 0.07 0.02 -0.09 -0.04 7.32 7.29 2yryA1 VAL 45 H -0.26 0.49 0.30 -0.55 8.24 8.21 2yryA1 VAL 45 HA -0.11 0.16 1.00 -0.75 4.13 4.43 2yryA1 VAL 45 HB 0.20 0.06 0.10 -0.04 2.12 2.45 2yryA1 VAL 45 HG13 0.12 -0.01 -0.20 -0.04 0.97 0.84 2yryA1 VAL 45 HG23 -0.20 0.05 -0.27 -0.04 0.95 0.49 2yryA1 LEU 46 H 0.06 0.74 0.32 -0.55 8.37 8.94 2yryA1 LEU 46 HA -0.14 0.29 1.09 -0.75 4.35 4.83 2yryA1 LEU 46 HB2 0.17 -0.01 0.02 -0.04 1.64 1.78 2yryA1 LEU 46 HB3 0.06 -0.21 0.27 -0.04 1.64 1.72 2yryA1 LEU 46 HG -0.03 -0.05 -0.24 -0.04 1.64 1.28 2yryA1 LEU 46 HD13 -0.09 0.01 -0.32 -0.04 0.93 0.49 2yryA1 LEU 46 HD23 0.05 0.01 -0.19 -0.04 0.89 0.72 2yryA1 VAL 47 H -0.16 0.70 0.27 -0.55 8.24 8.50 2yryA1 VAL 47 HA 0.07 0.09 0.88 -0.75 4.13 4.40 2yryA1 VAL 47 HB 0.45 -0.00 -0.08 -0.04 2.12 2.44 2yryA1 VAL 47 HG13 0.15 0.00 -0.20 -0.04 0.97 0.88 2yryA1 VAL 47 HG23 0.13 0.06 -0.31 -0.04 0.95 0.79 2yryA1 ASP 48 H 0.06 0.26 0.13 -0.55 8.40 8.30 2yryA1 ASP 48 HA 0.05 0.08 0.36 -0.75 4.63 4.36 2yryA1 ASP 48 HB2 0.13 -0.07 -0.16 -0.04 2.71 2.56 2yryA1 ASP 48 HB3 0.16 0.12 0.22 -0.04 2.70 3.16 2yryA1 ARG 49 H 0.00 0.07 -0.06 -0.55 8.46 7.92 2yryA1 ARG 49 HA -0.02 0.02 0.23 -0.75 4.34 3.81 2yryA1 ARG 49 HB2 0.01 -0.06 -0.07 -0.04 1.90 1.74 2yryA1 ARG 49 HB3 0.01 0.08 0.06 -0.04 1.80 1.91 2yryA1 ARG 49 HG2 0.01 -0.07 0.21 -0.04 1.67 1.78 2yryA1 ARG 49 HG3 0.00 -0.06 0.15 -0.04 1.67 1.72 2yryA1 ARG 49 HD2 0.02 -0.08 0.07 -0.04 3.22 3.18 2yryA1 ARG 49 HD3 0.02 0.35 0.14 -0.04 3.22 3.69 2yryA1 CYS 50 H -0.13 0.09 -0.89 -0.55 8.50 7.02 2yryA1 CYS 50 HA -0.23 -0.00 0.88 -0.75 4.58 4.47 2yryA1 CYS 50 HB2 -0.23 0.20 0.01 -0.04 2.97 2.90 2yryA1 CYS 50 HB3 -0.50 -0.08 -0.02 -0.04 2.97 2.33 2yryA1 LEU 51 H -0.49 0.38 0.24 -0.55 8.37 7.95 2yryA1 LEU 51 HA -0.48 0.17 0.95 -0.75 4.35 4.23 2yryA1 LEU 51 HB2 -0.32 0.01 0.03 -0.04 1.64 1.32 2yryA1 LEU 51 HB3 -0.40 -0.03 0.07 -0.04 1.64 1.24 2yryA1 LEU 51 HG -0.29 0.01 -0.09 -0.04 1.64 1.23 2yryA1 LEU 51 HD13 -0.40 -0.00 -0.13 -0.04 0.93 0.36 2yryA1 LEU 51 HD23 -0.65 -0.02 -0.23 -0.04 0.89 -0.05 2yryA1 PHE 52 H -0.36 0.66 0.36 -0.55 8.34 8.45 2yryA1 PHE 52 HA -0.40 0.21 0.96 -0.75 4.62 4.63 2yryA1 PHE 52 HB2 -0.11 0.02 0.11 -0.04 3.15 3.13 2yryA1 PHE 52 HB3 -0.46 -0.05 -0.01 -0.04 3.06 2.50 2yryA1 PHE 52 HD2 -0.12 0.02 -0.04 -0.04 7.28 7.09 2yryA1 PHE 52 HE2 -0.06 0.00 -0.15 -0.04 7.38 7.14 2yryA1 PHE 52 HZ -0.04 0.05 -0.21 -0.04 7.32 7.08 2yryA1 TYR 53 H -0.59 0.37 0.24 -0.55 8.29 7.77 2yryA1 TYR 53 HA -0.48 0.33 1.17 -0.75 4.56 4.82 2yryA1 TYR 53 HB2 -0.48 0.05 -0.06 -0.04 3.06 2.53 2yryA1 TYR 53 HB3 -1.37 -0.05 -0.03 -0.04 2.98 1.49 2yryA1 TYR 53 HD2 -0.28 0.01 -0.15 -0.04 7.15 6.70 2yryA1 TYR 53 HE2 -0.09 -0.00 -0.09 -0.04 6.85 6.62 2yryA1 TYR 54 H 0.14 0.76 0.35 -0.55 8.29 8.99 2yryA1 TYR 54 HA -0.05 0.15 1.03 -0.75 4.56 4.94 2yryA1 TYR 54 HB2 0.18 0.14 0.11 -0.04 3.06 3.44 2yryA1 TYR 54 HB3 0.06 -0.20 0.16 -0.04 2.98 2.95 2yryA1 TYR 54 HD2 -0.00 0.06 -0.23 -0.04 7.15 6.93 2yryA1 TYR 54 HE2 -0.04 -0.00 -0.33 -0.04 6.85 6.44 2yryA1 LYS 55 H 0.18 0.19 0.23 -0.55 8.42 8.47 2yryA1 LYS 55 HA 0.21 0.12 0.44 -0.75 4.32 4.34 2yryA1 LYS 55 HB2 0.14 0.05 0.11 -0.04 1.87 2.13 2yryA1 LYS 55 HB3 0.13 0.06 0.18 -0.04 1.79 2.12 2yryA1 LYS 55 HG2 0.13 0.00 0.16 -0.04 1.46 1.70 2yryA1 LYS 55 HG3 0.14 -0.09 0.02 -0.04 1.46 1.48 2yryA1 LYS 55 HD2 0.09 0.00 -0.03 -0.04 1.69 1.71 2yryA1 LYS 55 HD3 0.08 0.06 0.03 -0.04 1.68 1.82 2yryA1 LYS 55 HE2 0.07 -0.11 0.02 -0.04 2.99 2.92 2yryA1 LYS 55 HE3 0.05 0.05 0.01 -0.04 2.99 3.06 2yryA1 ASP 56 H 0.20 0.05 -0.19 -0.55 8.40 7.91 2yryA1 ASP 56 HA 0.39 0.23 0.61 -0.75 4.63 5.11 2yryA1 ASP 56 HB2 0.11 -0.07 -0.01 -0.04 2.71 2.70 2yryA1 ASP 56 HB3 0.18 -0.06 0.17 -0.04 2.70 2.95 2yryA1 GLU 57 H 0.12 0.23 0.13 -0.55 8.60 8.54 2yryA1 GLU 57 HA -1.13 0.12 0.35 -0.75 4.29 2.87 2yryA1 GLU 57 HB2 -0.61 0.08 0.08 -0.04 2.09 1.60 2yryA1 GLU 57 HB3 -0.55 -0.00 0.10 -0.04 1.99 1.50 2yryA1 GLU 57 HG2 -0.05 0.04 0.00 -0.04 2.34 2.30 2yryA1 GLU 57 HG3 -0.00 -0.13 0.06 -0.04 2.34 2.23 2yryA1 LYS 58 H -0.04 -0.08 -0.61 -0.55 8.42 7.13 2yryA1 LYS 58 HA -0.08 0.13 0.31 -0.75 4.32 3.94 2yryA1 LYS 58 HB2 0.00 -0.13 -0.01 -0.04 1.87 1.69 2yryA1 LYS 58 HB3 -0.02 0.08 -0.04 -0.04 1.79 1.76 2yryA1 LYS 58 HG2 -0.02 0.07 -0.01 -0.04 1.46 1.46 2yryA1 LYS 58 HG3 0.01 -0.09 -0.00 -0.04 1.46 1.33 2yryA1 LYS 58 HD2 0.02 0.02 -0.01 -0.04 1.69 1.67 2yryA1 LYS 58 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.61 2yryA1 LYS 58 HE2 0.00 0.02 -0.02 -0.04 2.99 2.96 2yryA1 LYS 58 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 2yryA1 GLU 59 H -0.07 0.20 -0.30 -0.55 8.60 7.88 2yryA1 GLU 59 HA -0.69 -0.06 0.19 -0.75 4.29 2.97 2yryA1 GLU 59 HB2 -0.27 0.27 -0.12 -0.04 2.09 1.93 2yryA1 GLU 59 HB3 -0.79 -0.02 0.08 -0.04 1.99 1.21 2yryA1 GLU 59 HG2 -0.60 -0.05 -0.10 -0.04 2.34 1.55 2yryA1 GLU 59 HG3 -0.12 -0.03 -0.26 -0.04 2.34 1.90 2yryA1 GLU 60 H -0.01 -0.08 -0.19 -0.55 8.60 7.78 2yryA1 GLU 60 HA -0.03 0.15 0.31 -0.75 4.29 3.97 2yryA1 GLU 60 HB2 0.05 -0.12 0.13 -0.04 2.09 2.10 2yryA1 GLU 60 HB3 0.02 0.07 -0.03 -0.04 1.99 2.01 2yryA1 GLU 60 HG2 -0.00 -0.08 -0.08 -0.04 2.34 2.13 2yryA1 GLU 60 HG3 0.02 -0.01 -0.00 -0.04 2.34 2.31 2yryA1 SER 61 H 0.15 0.04 -0.02 -0.55 8.46 8.08 2yryA1 SER 61 HA 0.09 0.20 0.63 -0.75 4.49 4.65 2yryA1 SER 61 HB2 0.03 -0.09 -0.09 -0.04 3.95 3.75 2yryA1 SER 61 HB3 0.00 0.10 -0.10 -0.04 3.93 3.89 2yryA1 ILE 62 H 0.01 0.18 0.06 -0.55 8.25 7.95 2yryA1 ILE 62 HA -0.73 0.01 0.40 -0.75 4.18 3.11 2yryA1 ILE 62 HB -0.24 0.04 0.11 -0.04 1.89 1.76 2yryA1 ILE 62 HG12 -0.53 0.02 -0.07 -0.04 1.49 0.87 2yryA1 ILE 62 HG13 -0.01 0.02 0.00 -0.04 1.21 1.18 2yryA1 ILE 62 HG23 -0.39 -0.00 -0.30 -0.04 0.93 0.20 2yryA1 ILE 62 HD13 -0.63 0.06 0.03 -0.04 0.88 0.30 2yryA1 LEU 63 H -0.59 0.25 0.33 -0.55 8.37 7.81 2yryA1 LEU 63 HA -0.15 0.12 0.60 -0.75 4.35 4.16 2yryA1 LEU 63 HB2 -0.56 0.06 0.19 -0.04 1.64 1.28 2yryA1 LEU 63 HB3 -0.03 -0.01 0.10 -0.04 1.64 1.65 2yryA1 LEU 63 HG -0.16 0.02 0.30 -0.04 1.64 1.76 2yryA1 LEU 63 HD13 0.13 -0.02 0.00 -0.04 0.93 1.01 2yryA1 LEU 63 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 2yryA1 GLY 64 H -1.05 0.17 0.15 -0.55 8.43 7.15 2yryA1 GLY 64 HA2 -0.11 0.16 0.67 -0.51 4.01 4.22 2yryA1 GLY 64 HA3 0.01 0.03 0.27 -0.51 4.01 3.81 2yryA1 SER 65 H -0.03 0.22 0.14 -0.55 8.46 8.24 2yryA1 SER 65 HA 0.02 0.31 1.06 -0.75 4.49 5.12 2yryA1 SER 65 HB2 0.07 -0.00 0.02 -0.04 3.95 3.99 2yryA1 SER 65 HB3 0.25 0.01 -0.05 -0.04 3.93 4.10 2yryA1 ILE 66 H -0.20 0.44 0.20 -0.55 8.25 8.14 2yryA1 ILE 66 HA -0.08 0.22 0.82 -0.75 4.18 4.39 2yryA1 ILE 66 HB -0.40 -0.07 -0.00 -0.04 1.89 1.37 2yryA1 ILE 66 HG12 -0.24 0.04 -0.12 -0.04 1.49 1.12 2yryA1 ILE 66 HG13 -0.14 -0.04 -0.96 -0.04 1.21 0.03 2yryA1 ILE 66 HG23 -0.41 0.03 -0.21 -0.04 0.93 0.29 2yryA1 ILE 66 HD13 -0.73 -0.01 -0.16 -0.04 0.88 -0.07 2yryA1 PRO 67 HA -0.05 0.06 0.54 -0.51 4.44 4.48 2yryA1 PRO 67 HB2 0.07 0.02 0.01 -0.04 2.28 2.34 2yryA1 PRO 67 HB3 0.03 0.06 0.09 -0.04 2.02 2.16 2yryA1 PRO 67 HG2 0.15 0.03 0.11 -0.04 2.03 2.29 2yryA1 PRO 67 HG3 0.04 0.06 0.06 -0.04 2.03 2.15 2yryA1 PRO 67 HD2 0.02 0.10 0.19 -0.04 3.68 3.94 2yryA1 PRO 67 HD3 0.00 0.15 0.06 -0.04 3.65 3.83 2yryA1 LEU 68 H -0.07 0.26 0.33 -0.55 8.37 8.34 2yryA1 LEU 68 HA -0.00 0.09 0.56 -0.75 4.35 4.25 2yryA1 LEU 68 HB2 -0.05 0.10 -0.04 -0.04 1.64 1.61 2yryA1 LEU 68 HB3 0.02 0.07 -0.12 -0.04 1.64 1.58 2yryA1 LEU 68 HG -0.19 0.05 -0.13 -0.04 1.64 1.33 2yryA1 LEU 68 HD13 -0.10 -0.01 -0.19 -0.04 0.93 0.59 2yryA1 LEU 68 HD23 -0.08 -0.01 -0.16 -0.04 0.89 0.60 2yryA1 LEU 69 H 0.03 0.06 0.09 -0.55 8.37 8.01 2yryA1 LEU 69 HA 0.06 0.44 0.63 -0.75 4.35 4.73 2yryA1 LEU 69 HB2 0.03 0.12 0.23 -0.04 1.64 1.98 2yryA1 LEU 69 HB3 0.04 -0.17 0.14 -0.04 1.64 1.61 2yryA1 LEU 69 HG 0.05 -0.06 -0.19 -0.04 1.64 1.39 2yryA1 LEU 69 HD13 0.04 0.07 0.16 -0.04 0.93 1.16 2yryA1 LEU 69 HD23 0.03 -0.04 0.03 -0.04 0.89 0.88 2yryA1 SER 70 H 0.20 -0.06 -1.13 -0.55 8.46 6.93 2yryA1 SER 70 HA 0.08 0.24 0.84 -0.75 4.49 4.89 2yryA1 SER 70 HB2 -0.02 -0.01 0.01 -0.04 3.95 3.89 2yryA1 SER 70 HB3 -0.25 -0.03 0.15 -0.04 3.93 3.76 2yryA1 PHE 71 H 0.23 0.58 -0.15 -0.55 8.34 8.46 2yryA1 PHE 71 HA 0.15 0.16 0.65 -0.75 4.62 4.82 2yryA1 PHE 71 HB2 0.07 0.08 -0.05 -0.04 3.15 3.22 2yryA1 PHE 71 HB3 0.10 -0.20 -0.13 -0.04 3.06 2.79 2yryA1 PHE 71 HD2 0.08 -0.13 -0.65 -0.04 7.28 6.53 2yryA1 PHE 71 HE2 0.07 0.08 0.01 -0.04 7.38 7.50 2yryA1 PHE 71 HZ 0.17 -0.10 -0.02 -0.04 7.32 7.33 2yryA1 ARG 72 H 0.23 0.36 0.14 -0.55 8.46 8.64 2yryA1 ARG 72 HA 0.11 0.24 0.95 -0.75 4.34 4.89 2yryA1 ARG 72 HB2 0.06 0.02 0.11 -0.04 1.90 2.05 2yryA1 ARG 72 HB3 0.05 0.04 -0.04 -0.04 1.80 1.81 2yryA1 ARG 72 HG2 0.03 0.14 0.07 -0.04 1.67 1.87 2yryA1 ARG 72 HG3 0.08 -0.16 0.24 -0.04 1.67 1.79 2yryA1 ARG 72 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 2yryA1 ARG 72 HD3 0.01 -0.07 -0.03 -0.04 3.22 3.09 2yryA1 VAL 73 H 0.14 0.22 -0.09 -0.55 8.24 7.97 2yryA1 VAL 73 HA 0.14 0.04 0.34 -0.75 4.13 3.90 2yryA1 VAL 73 HB 0.11 0.01 -0.02 -0.04 2.12 2.19 2yryA1 VAL 73 HG13 0.21 -0.02 -0.24 -0.04 0.97 0.88 2yryA1 VAL 73 HG23 0.15 -0.01 -0.24 -0.04 0.95 0.81 2yryA1 ALA 74 H 0.10 0.31 0.17 -0.55 8.40 8.44 2yryA1 ALA 74 HA 0.07 -0.02 0.47 -0.75 4.34 4.10 2yryA1 ALA 74 HB3 0.04 0.05 -0.09 -0.04 1.41 1.37 2yryA1 ALA 75 H 0.07 0.11 0.12 -0.55 8.40 8.14 2yryA1 ALA 75 HA 0.14 0.02 0.55 -0.75 4.34 4.30 2yryA1 ALA 75 HB3 0.07 0.02 0.10 -0.04 1.41 1.55 2yryA1 VAL 76 H 0.10 0.38 0.25 -0.55 8.24 8.42 2yryA1 VAL 76 HA 0.02 -0.00 0.37 -0.75 4.13 3.77 2yryA1 VAL 76 HB 0.14 -0.00 0.03 -0.04 2.12 2.25 2yryA1 VAL 76 HG13 0.10 -0.02 -0.23 -0.04 0.97 0.78 2yryA1 VAL 76 HG23 0.09 0.07 -0.01 -0.04 0.95 1.05 2yryA1 GLN 77 H 0.07 0.02 0.17 -0.55 8.47 8.19 2yryA1 GLN 77 HA 0.04 0.21 0.47 -0.75 4.36 4.32 2yryA1 GLN 77 HB2 0.06 -0.06 0.09 -0.04 2.15 2.21 2yryA1 GLN 77 HB3 0.04 -0.04 0.06 -0.04 2.02 2.04 2yryA1 GLN 77 HG2 0.03 0.08 0.05 -0.04 2.40 2.52 2yryA1 GLN 77 HG3 0.04 0.01 0.05 -0.04 2.39 2.45 2yryA1 GLN 77 HE21 0.02 0.03 0.01 -0.04 6.97 6.99 2yryA1 GLN 77 HE22 0.02 0.01 -0.01 -0.04 7.69 7.66 2yryA1 PRO 78 HA 0.02 0.12 0.41 -0.51 4.44 4.49 2yryA1 PRO 78 HB2 0.02 0.04 0.09 -0.04 2.28 2.39 2yryA1 PRO 78 HB3 0.02 0.03 0.13 -0.04 2.02 2.16 2yryA1 PRO 78 HG2 0.02 0.04 -0.00 -0.04 2.03 2.04 2yryA1 PRO 78 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 2yryA1 PRO 78 HD2 0.03 0.06 0.21 -0.04 3.68 3.94 2yryA1 PRO 78 HD3 0.03 0.20 0.20 -0.04 3.65 4.04 2yryA1 SER 79 H 0.04 -0.06 -0.77 -0.55 8.46 7.12 2yryA1 SER 79 HA 0.02 0.26 0.84 -0.75 4.49 4.85 2yryA1 SER 79 HB2 0.02 0.03 0.12 -0.04 3.95 4.07 2yryA1 SER 79 HB3 0.02 -0.01 -0.12 -0.04 3.93 3.78 2yryA1 ASP 80 H 0.05 0.34 -0.21 -0.55 8.40 8.03 2yryA1 ASP 80 HA 0.07 0.05 0.34 -0.75 4.63 4.34 2yryA1 ASP 80 HB2 0.17 -0.10 0.11 -0.04 2.71 2.85 2yryA1 ASP 80 HB3 0.12 -0.02 0.12 -0.04 2.70 2.88 2yryA1 ASN 81 H 0.03 0.09 0.05 -0.55 8.53 8.16 2yryA1 ASN 81 HA 0.01 0.28 0.76 -0.75 4.76 5.06 2yryA1 ASN 81 HB2 -0.06 -0.04 0.09 -0.04 2.88 2.83 2yryA1 ASN 81 HB3 -0.04 -0.01 0.20 -0.04 2.79 2.90 2yryA1 ASN 81 HD21 0.00 -0.12 -0.31 -0.04 7.03 6.56 2yryA1 ASN 81 HD22 -0.01 0.02 -0.08 -0.04 7.74 7.63 2yryA1 ILE 82 H 0.07 0.18 -0.48 -0.55 8.25 7.47 2yryA1 ILE 82 HA 0.17 0.12 0.88 -0.75 4.18 4.59 2yryA1 ILE 82 HB 0.13 0.10 -0.01 -0.04 1.89 2.08 2yryA1 ILE 82 HG12 0.14 -0.19 -0.23 -0.04 1.49 1.16 2yryA1 ILE 82 HG13 0.34 -0.02 -0.11 -0.04 1.21 1.38 2yryA1 ILE 82 HG23 0.32 0.02 -0.11 -0.04 0.93 1.12 2yryA1 ILE 82 HD13 0.19 0.02 -0.13 -0.04 0.88 0.91 2yryA1 SER 83 H 0.13 0.13 0.06 -0.55 8.46 8.24 2yryA1 SER 83 HA 0.02 0.11 0.33 -0.75 4.49 4.19 2yryA1 SER 83 HB2 0.07 -0.08 0.11 -0.04 3.95 4.01 2yryA1 SER 83 HB3 0.01 0.01 -0.05 -0.04 3.93 3.86 2yryA1 ARG 84 H -0.05 -0.05 -0.11 -0.55 8.46 7.71 2yryA1 ARG 84 HA -0.14 0.04 0.39 -0.75 4.34 3.88 2yryA1 ARG 84 HB2 -0.44 -0.08 -0.04 -0.04 1.90 1.30 2yryA1 ARG 84 HB3 -0.34 0.14 -0.03 -0.04 1.80 1.53 2yryA1 ARG 84 HG2 -0.34 0.05 -0.02 -0.04 1.67 1.32 2yryA1 ARG 84 HG3 -0.24 -0.06 -0.01 -0.04 1.67 1.31 2yryA1 ARG 84 HD2 -1.17 -0.04 -0.05 -0.04 3.22 1.92 2yryA1 ARG 84 HD3 -1.11 -0.01 -0.09 -0.04 3.22 1.97 2yryA1 LYS 85 H -0.17 0.07 0.14 -0.55 8.42 7.91 2yryA1 LYS 85 HA -0.17 0.20 0.66 -0.75 4.32 4.25 2yryA1 LYS 85 HB2 -0.59 0.02 0.06 -0.04 1.87 1.32 2yryA1 LYS 85 HB3 -0.64 -0.11 0.15 -0.04 1.79 1.15 2yryA1 LYS 85 HG2 -0.15 0.09 -0.02 -0.04 1.46 1.34 2yryA1 LYS 85 HG3 -0.15 0.02 0.04 -0.04 1.46 1.33 2yryA1 LYS 85 HD2 -0.13 -0.02 0.03 -0.04 1.69 1.54 2yryA1 LYS 85 HD3 -0.19 -0.03 0.04 -0.04 1.68 1.45 2yryA1 LYS 85 HE2 -0.06 0.02 0.01 -0.04 2.99 2.91 2yryA1 LYS 85 HE3 -0.06 0.05 0.01 -0.04 2.99 2.95 2yryA1 HIS 86 H -0.31 0.15 0.13 -0.55 8.41 7.83 2yryA1 HIS 86 HA 0.05 0.02 0.34 -0.75 4.63 4.29 2yryA1 HIS 86 HB2 0.01 0.34 0.04 -0.04 3.26 3.61 2yryA1 HIS 86 HB3 0.03 -0.13 -0.00 -0.04 3.20 3.06 2yryA1 HIS 86 HD2 -0.04 0.28 -0.22 -0.04 6.97 6.96 2yryA1 HIS 86 HE1 -0.00 0.03 0.03 -0.04 7.75 7.76 2yryA1 THR 87 H 0.09 0.10 -0.04 -0.55 8.28 7.88 2yryA1 THR 87 HA 0.22 0.18 0.99 -0.75 4.39 5.04 2yryA1 THR 87 HB 0.11 -0.01 -0.05 -0.04 4.32 4.33 2yryA1 THR 87 HG23 0.15 -0.01 -0.30 -0.04 1.22 1.03 2yryA1 PHE 88 H -0.09 0.80 0.29 -0.55 8.34 8.78 2yryA1 PHE 88 HA -0.01 0.02 0.84 -0.75 4.62 4.71 2yryA1 PHE 88 HB2 0.05 -0.01 -0.19 -0.04 3.15 2.96 2yryA1 PHE 88 HB3 0.06 0.00 -0.23 -0.04 3.06 2.85 2yryA1 PHE 88 HD2 0.08 -0.11 -0.20 -0.04 7.28 7.01 2yryA1 PHE 88 HE2 -0.17 -0.03 -0.29 -0.04 7.38 6.85 2yryA1 PHE 88 HZ -0.58 -0.02 -0.18 -0.04 7.32 6.49 2yryA1 LYS 89 H -0.10 0.51 0.21 -0.55 8.42 8.48 2yryA1 LYS 89 HA -0.46 0.09 0.99 -0.75 4.32 4.19 2yryA1 LYS 89 HB2 -1.26 0.24 0.02 -0.04 1.87 0.82 2yryA1 LYS 89 HB3 -2.56 -0.15 0.02 -0.04 1.79 -0.93 2yryA1 LYS 89 HG2 -0.94 -0.07 -0.04 -0.04 1.46 0.37 2yryA1 LYS 89 HG3 -0.38 -0.01 0.08 -0.04 1.46 1.11 2yryA1 LYS 89 HD2 -0.22 0.02 -0.40 -0.04 1.69 1.05 2yryA1 LYS 89 HD3 -0.23 -0.03 -0.15 -0.04 1.68 1.23 2yryA1 LYS 89 HE2 -0.03 -0.11 -0.05 -0.04 2.99 2.75 2yryA1 LYS 89 HE3 -0.07 0.22 -0.11 -0.04 2.99 2.99 2yryA1 ALA 90 H -0.10 0.41 0.09 -0.55 8.40 8.25 2yryA1 ALA 90 HA 0.14 0.22 0.81 -0.75 4.34 4.75 2yryA1 ALA 90 HB3 0.16 0.00 -0.12 -0.04 1.41 1.41 2yryA1 GLU 91 H 0.24 0.29 0.08 -0.55 8.60 8.67 2yryA1 GLU 91 HA 0.34 0.26 1.15 -0.75 4.29 5.28 2yryA1 GLU 91 HB2 0.06 -0.05 0.06 -0.04 2.09 2.12 2yryA1 GLU 91 HB3 0.07 0.05 -0.12 -0.04 1.99 1.95 2yryA1 GLU 91 HG2 0.04 0.04 0.06 -0.04 2.34 2.44 2yryA1 GLU 91 HG3 -0.02 -0.08 -0.22 -0.04 2.34 1.97 2yryA1 HIS 92 H -0.14 0.30 0.32 -0.55 8.41 8.34 2yryA1 HIS 92 HA -0.53 0.28 0.95 -0.75 4.63 4.57 2yryA1 HIS 92 HB2 -2.53 0.29 0.20 -0.04 3.26 1.18 2yryA1 HIS 92 HB3 -0.89 -0.26 0.22 -0.04 3.20 2.23 2yryA1 HIS 92 HD2 -0.24 0.10 0.09 -0.04 6.97 6.87 2yryA1 HIS 92 HE1 -0.06 0.01 -0.06 -0.04 7.75 7.60 2yryA1 ALA 93 H -0.15 -0.01 -0.01 -0.55 8.40 7.68 2yryA1 ALA 93 HA -0.12 -0.00 0.26 -0.75 4.34 3.72 2yryA1 ALA 93 HB3 -0.16 0.04 -0.01 -0.04 1.41 1.24 2yryA1 GLY 94 H -0.16 -0.15 -0.20 -0.55 8.43 7.37 2yryA1 GLY 94 HA2 -0.10 0.09 0.38 -0.51 4.01 3.86 2yryA1 GLY 94 HA3 -0.24 0.16 0.27 -0.51 4.01 3.68 2yryA1 VAL 95 H 0.14 -0.01 0.04 -0.55 8.24 7.86 2yryA1 VAL 95 HA 0.08 0.25 0.86 -0.75 4.13 4.56 2yryA1 VAL 95 HB 0.23 -0.09 0.20 -0.04 2.12 2.42 2yryA1 VAL 95 HG13 0.12 0.01 -0.10 -0.04 0.97 0.96 2yryA1 VAL 95 HG23 0.10 0.02 -0.06 -0.04 0.95 0.97 2yryA1 ARG 96 H 0.15 0.14 0.24 -0.55 8.46 8.44 2yryA1 ARG 96 HA 0.01 0.13 0.39 -0.75 4.34 4.12 2yryA1 ARG 96 HB2 -0.11 -0.02 0.14 -0.04 1.90 1.87 2yryA1 ARG 96 HB3 -0.03 0.22 -0.26 -0.04 1.80 1.69 2yryA1 ARG 96 HG2 0.09 -0.06 -0.19 -0.04 1.67 1.47 2yryA1 ARG 96 HG3 -0.41 -0.01 -0.36 -0.04 1.67 0.85 2yryA1 ARG 96 HD2 -0.11 0.04 -0.12 -0.04 3.22 3.00 2yryA1 ARG 96 HD3 -0.41 0.01 -0.12 -0.04 3.22 2.66 2yryA1 THR 97 H -0.03 0.23 0.11 -0.55 8.28 8.04 2yryA1 THR 97 HA 0.23 0.30 1.22 -0.75 4.39 5.39 2yryA1 THR 97 HB 0.16 -0.01 0.12 -0.04 4.32 4.55 2yryA1 THR 97 HG23 0.08 0.02 -0.29 -0.04 1.22 0.99 2yryA1 TYR 98 H 0.20 0.46 0.26 -0.55 8.29 8.65 2yryA1 TYR 98 HA -0.07 0.13 0.61 -0.75 4.56 4.48 2yryA1 TYR 98 HB2 -0.14 -0.00 0.08 -0.04 3.06 2.96 2yryA1 TYR 98 HB3 -0.52 0.04 0.04 -0.04 2.98 2.49 2yryA1 TYR 98 HD2 -0.21 0.02 -0.03 -0.04 7.15 6.88 2yryA1 TYR 98 HE2 -0.03 0.02 -0.08 -0.04 6.85 6.72 2yryA1 PHE 99 H -0.34 0.23 0.24 -0.55 8.34 7.92 2yryA1 PHE 99 HA -0.37 0.15 0.96 -0.75 4.62 4.60 2yryA1 PHE 99 HB2 -0.27 0.02 0.04 -0.04 3.15 2.90 2yryA1 PHE 99 HB3 -0.06 -0.04 -0.05 -0.04 3.06 2.88 2yryA1 PHE 99 HD2 -0.06 -0.03 -0.40 -0.04 7.28 6.75 2yryA1 PHE 99 HE2 -0.02 -0.03 -0.11 -0.04 7.38 7.18 2yryA1 PHE 99 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.18 2yryA1 PHE 100 H -0.32 0.41 0.18 -0.55 8.34 8.06 2yryA1 PHE 100 HA -0.07 0.19 0.78 -0.75 4.62 4.76 2yryA1 PHE 100 HB2 -1.95 0.00 0.06 -0.04 3.15 1.22 2yryA1 PHE 100 HB3 -0.81 -0.01 0.00 -0.04 3.06 2.20 2yryA1 PHE 100 HD2 -0.30 -0.01 -0.11 -0.04 7.28 6.82 2yryA1 PHE 100 HE2 0.06 -0.03 -0.12 -0.04 7.38 7.25 2yryA1 PHE 100 HZ -0.27 -0.01 -0.11 -0.04 7.32 6.90 2yryA1 SER 101 H 0.02 0.40 0.25 -0.55 8.46 8.58 2yryA1 SER 101 HA -0.07 0.08 0.81 -0.75 4.49 4.56 2yryA1 SER 101 HB2 -0.85 -0.03 -0.03 -0.04 3.95 3.00 2yryA1 SER 101 HB3 -0.98 -0.04 0.04 -0.04 3.93 2.91 2yryA1 ALA 102 H 0.04 0.50 0.17 -0.55 8.40 8.56 2yryA1 ALA 102 HA 0.14 0.07 0.93 -0.75 4.34 4.73 2yryA1 ALA 102 HB3 0.25 0.04 0.03 -0.04 1.41 1.68 2yryA1 GLU 103 H 0.09 0.14 0.15 -0.55 8.60 8.44 2yryA1 GLU 103 HA -0.09 0.09 0.41 -0.75 4.29 3.94 2yryA1 GLU 103 HB2 0.07 -0.08 0.16 -0.04 2.09 2.20 2yryA1 GLU 103 HB3 0.01 0.04 0.05 -0.04 1.99 2.04 2yryA1 GLU 103 HG2 -0.07 0.02 0.02 -0.04 2.34 2.27 2yryA1 GLU 103 HG3 0.13 -0.02 0.10 -0.04 2.34 2.50 2yryA1 SER 104 H 0.04 0.02 0.02 -0.55 8.46 7.98 2yryA1 SER 104 HA -0.19 0.34 0.94 -0.75 4.49 4.83 2yryA1 SER 104 HB2 -0.09 -0.02 0.12 -0.04 3.95 3.92 2yryA1 SER 104 HB3 -0.03 0.11 0.02 -0.04 3.93 3.98 2yryA1 PRO 105 HA -0.19 0.11 0.44 -0.51 4.44 4.30 2yryA1 PRO 105 HB2 -0.11 0.06 0.02 -0.04 2.28 2.21 2yryA1 PRO 105 HB3 -0.36 0.07 0.12 -0.04 2.02 1.80 2yryA1 PRO 105 HG2 -0.17 0.03 0.06 -0.04 2.03 1.91 2yryA1 PRO 105 HG3 -0.25 0.11 0.09 -0.04 2.03 1.94 2yryA1 PRO 105 HD2 -0.24 0.08 0.25 -0.04 3.68 3.73 2yryA1 PRO 105 HD3 -0.83 0.26 0.21 -0.04 3.65 3.24 2yryA1 GLU 106 H -0.11 0.10 -0.30 -0.55 8.60 7.75 2yryA1 GLU 106 HA -0.05 0.15 0.48 -0.75 4.29 4.12 2yryA1 GLU 106 HB2 -0.04 -0.05 0.05 -0.04 2.09 2.01 2yryA1 GLU 106 HB3 -0.04 0.07 -0.03 -0.04 1.99 1.95 2yryA1 GLU 106 HG2 -0.03 0.06 0.01 -0.04 2.34 2.33 2yryA1 GLU 106 HG3 -0.04 0.04 0.00 -0.04 2.34 2.30 2yryA1 GLU 107 H -0.01 0.10 -0.23 -0.55 8.60 7.91 2yryA1 GLU 107 HA -0.02 0.13 0.43 -0.75 4.29 4.07 2yryA1 GLU 107 HB2 0.12 0.02 0.14 -0.04 2.09 2.33 2yryA1 GLU 107 HB3 0.33 0.07 -0.05 -0.04 1.99 2.30 2yryA1 GLU 107 HG2 0.19 0.03 0.05 -0.04 2.34 2.56 2yryA1 GLU 107 HG3 0.09 0.06 0.02 -0.04 2.34 2.47 2yryA1 GLN 108 H 0.04 0.30 -0.16 -0.55 8.47 8.10 2yryA1 GLN 108 HA -0.32 0.07 0.26 -0.75 4.36 3.62 2yryA1 GLN 108 HB2 0.11 0.22 0.04 -0.04 2.15 2.47 2yryA1 GLN 108 HB3 0.02 -0.02 0.09 -0.04 2.02 2.07 2yryA1 GLN 108 HG2 -0.14 -0.03 -0.48 -0.04 2.40 1.70 2yryA1 GLN 108 HG3 0.07 0.02 -0.35 -0.04 2.39 2.09 2yryA1 GLN 108 HE21 0.22 0.13 -0.38 -0.04 6.97 6.91 2yryA1 GLN 108 HE22 0.13 -0.04 -0.01 -0.04 7.69 7.73 2yryA1 GLU 109 H -0.04 0.39 -0.20 -0.55 8.60 8.20 2yryA1 GLU 109 HA -0.05 0.02 0.32 -0.75 4.29 3.82 2yryA1 GLU 109 HB2 -0.03 -0.01 0.04 -0.04 2.09 2.06 2yryA1 GLU 109 HB3 -0.03 0.13 0.15 -0.04 1.99 2.20 2yryA1 GLU 109 HG2 -0.05 0.14 0.11 -0.04 2.34 2.50 2yryA1 GLU 109 HG3 -0.05 0.02 -0.30 -0.04 2.34 1.97 2yryA1 ALA 110 H -0.08 0.38 -0.34 -0.55 8.40 7.82 2yryA1 ALA 110 HA -0.11 0.02 0.36 -0.75 4.34 3.86 2yryA1 ALA 110 HB3 -0.20 0.09 0.10 -0.04 1.41 1.36 2yryA1 TRP 111 H -0.04 0.68 -0.23 -0.55 7.97 7.83 2yryA1 TRP 111 HA -0.13 -0.01 0.35 -0.75 4.62 4.08 2yryA1 TRP 111 HB2 -0.55 0.20 0.13 -0.04 3.23 2.97 2yryA1 TRP 111 HB3 -0.33 -0.08 -0.12 -0.04 3.23 2.66 2yryA1 TRP 111 HD1 -0.12 -0.01 -0.32 -0.04 7.22 6.72 2yryA1 TRP 111 HE1 -0.00 -0.04 -0.18 -0.04 10.20 9.93 2yryA1 TRP 111 HE3 -0.08 -0.08 -0.06 -0.04 7.59 7.33 2yryA1 TRP 111 HZ2 -0.19 -0.04 -0.22 -0.04 7.44 6.95 2yryA1 TRP 111 HZ3 -0.11 -0.00 -0.18 -0.04 7.13 6.80 2yryA1 TRP 111 HH2 -0.23 0.07 -0.34 -0.04 7.19 6.65 2yryA1 ILE 112 H -0.08 0.63 -0.17 -0.55 8.25 8.09 2yryA1 ILE 112 HA 0.05 -0.10 0.31 -0.75 4.18 3.68 2yryA1 ILE 112 HB -0.03 0.20 0.08 -0.04 1.89 2.10 2yryA1 ILE 112 HG12 0.04 -0.09 -0.14 -0.04 1.49 1.26 2yryA1 ILE 112 HG13 -0.26 0.16 -0.06 -0.04 1.21 1.01 2yryA1 ILE 112 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.73 2yryA1 ILE 112 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.68 2yryA1 GLN 113 H -0.03 0.44 -0.44 -0.55 8.47 7.90 2yryA1 GLN 113 HA -0.01 0.01 0.35 -0.75 4.36 3.96 2yryA1 GLN 113 HB2 -0.07 0.23 0.15 -0.04 2.15 2.43 2yryA1 GLN 113 HB3 -0.04 -0.05 0.02 -0.04 2.02 1.91 2yryA1 GLN 113 HG2 -0.03 -0.06 -0.00 -0.04 2.40 2.27 2yryA1 GLN 113 HG3 -0.05 0.17 0.03 -0.04 2.39 2.49 2yryA1 GLN 113 HE21 -0.02 -0.00 -0.03 -0.04 6.97 6.87 2yryA1 GLN 113 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.57 2yryA1 ALA 114 H -0.02 0.36 -0.21 -0.55 8.40 7.98 2yryA1 ALA 114 HA -0.01 0.11 0.58 -0.75 4.34 4.27 2yryA1 ALA 114 HB3 -0.04 0.02 0.01 -0.04 1.41 1.36 2yryA1 MET 115 H 0.13 0.72 0.08 -0.55 8.47 8.84 2yryA1 MET 115 HA 0.07 0.03 0.29 -0.75 4.52 4.16 2yryA1 MET 115 HB2 0.16 0.05 -0.04 -0.04 2.15 2.28 2yryA1 MET 115 HB3 0.11 -0.03 -0.16 -0.04 2.03 1.91 2yryA1 MET 115 HG2 0.11 -0.02 -0.12 -0.04 2.63 2.56 2yryA1 MET 115 HG3 0.39 0.05 -0.07 -0.04 2.56 2.88 2yryA1 MET 115 HE3 -0.44 -0.00 -0.16 -0.04 2.10 1.46 2yryA1 GLY 116 H 0.08 0.24 -0.02 -0.55 8.43 8.19 2yryA1 GLY 116 HA2 0.08 -0.09 0.33 -0.51 4.01 3.82 2yryA1 GLY 116 HA3 0.06 0.14 0.29 -0.51 4.01 3.99 2yryA1 GLU 117 H 0.03 0.29 -0.47 -0.55 8.60 7.91 2yryA1 GLU 117 HA 0.03 -0.00 0.46 -0.75 4.29 4.02 2yryA1 GLU 117 HB2 0.01 0.30 0.23 -0.04 2.09 2.58 2yryA1 GLU 117 HB3 0.01 -0.04 -0.01 -0.04 1.99 1.91 2yryA1 GLU 117 HG2 0.01 -0.08 0.03 -0.04 2.34 2.26 2yryA1 GLU 117 HG3 0.00 0.04 0.09 -0.04 2.34 2.44 2yryA1 ALA 118 H 0.03 0.60 -0.03 -0.55 8.40 8.45 2yryA1 ALA 118 HA 0.02 -0.03 0.32 -0.75 4.34 3.89 2yryA1 ALA 118 HB3 0.01 -0.06 0.06 -0.04 1.41 1.38 2yryA1 ALA 119 H 0.05 0.26 -0.92 -0.55 8.40 7.25 2yryA1 ALA 119 HA 0.07 -0.12 -0.02 -0.75 4.34 3.52 2yryA1 ALA 119 HB3 0.11 0.04 0.06 -0.04 1.41 1.58 2yryA1 ARG 120 H 0.05 0.29 0.08 -0.55 8.46 8.33 2yryA1 ARG 120 HA 0.05 -0.09 0.42 -0.75 4.34 3.96 2yryA1 ARG 120 HB2 0.03 0.29 0.21 -0.04 1.90 2.39 2yryA1 ARG 120 HB3 0.03 -0.20 0.01 -0.04 1.80 1.59 2yryA1 ARG 120 HG2 0.03 -0.12 0.10 -0.04 1.67 1.64 2yryA1 ARG 120 HG3 0.04 0.09 0.17 -0.04 1.67 1.92 2yryA1 ARG 120 HD2 0.03 0.05 0.11 -0.04 3.22 3.37 2yryA1 ARG 120 HD3 0.02 -0.08 0.04 -0.04 3.22 3.16 2yryA1 VAL 121 H 0.04 -0.03 0.25 -0.55 8.24 7.94 2yryA1 VAL 121 HA 0.03 0.29 0.92 -0.75 4.13 4.62 2yryA1 VAL 121 HB 0.03 -0.10 0.07 -0.04 2.12 2.07 2yryA1 VAL 121 HG13 0.03 -0.01 0.11 -0.04 0.97 1.06 2yryA1 VAL 121 HG23 0.05 0.06 0.12 -0.04 0.95 1.14 2yryA1 GLN 122 H 0.02 -0.02 0.03 -0.55 8.47 7.96 2yryA1 GLN 122 HA 0.02 0.06 0.17 -0.75 4.36 3.85 2yryA1 GLN 122 HB2 0.02 -0.03 0.10 -0.04 2.15 2.20 2yryA1 GLN 122 HB3 0.02 0.04 0.02 -0.04 2.02 2.06 2yryA1 GLN 122 HG2 0.01 -0.01 0.03 -0.04 2.40 2.39 2yryA1 GLN 122 HG3 0.01 0.02 0.04 -0.04 2.39 2.43 2yryA1 GLN 122 HE21 0.01 -0.00 0.03 -0.04 6.97 6.96 2yryA1 GLN 122 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67