============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 6 0.840 4.456 -4.591 9.088 -99.200 -91.000 TRP 8 1.040 6.169 1.382 4.639 -99.200 -91.000 TRP6 8 1.020 7.852 0.733 6.280 -99.200 -91.000 PHE 37 1.000 12.261 -5.436 6.930 -99.200 -91.000 TYR 54 0.840 -6.921 -0.926 7.111 -99.200 -91.000 TRP 56 1.040 -5.123 6.782 3.753 -99.200 -91.000 TRP6 56 1.020 -4.695 7.900 5.877 -99.200 -91.000 PHE 85 1.000 0.175 2.719 -3.021 -99.200 -91.000 HIS 92 0.900 -8.438 -6.431 9.176 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmvA15 GLY 1 HA2 -0.03 -0.28 0.37 -0.51 4.01 3.56 2jmvA15 GLY 1 HA3 -0.05 0.09 0.26 -0.51 4.01 3.80 2jmvA15 SER 2 H 0.05 -0.15 0.34 -0.55 8.46 8.15 2jmvA15 SER 2 HA -0.02 0.53 1.27 -0.75 4.49 5.52 2jmvA15 SER 2 HB2 -0.21 0.01 0.14 -0.04 3.95 3.85 2jmvA15 SER 2 HB3 0.28 -0.15 0.18 -0.04 3.93 4.20 2jmvA15 GLY 3 H 0.18 -0.04 0.20 -0.55 8.43 8.22 2jmvA15 GLY 3 HA2 0.06 0.25 0.43 -0.51 4.01 4.24 2jmvA15 GLY 3 HA3 0.08 0.16 0.29 -0.51 4.01 4.03 2jmvA15 PRO 4 HA 0.07 0.04 0.53 -0.51 4.44 4.58 2jmvA15 PRO 4 HB2 0.04 0.29 0.25 -0.04 2.28 2.82 2jmvA15 PRO 4 HB3 0.04 -0.01 0.14 -0.04 2.02 2.14 2jmvA15 PRO 4 HG2 0.04 0.10 0.21 -0.04 2.03 2.33 2jmvA15 PRO 4 HG3 0.03 0.04 0.13 -0.04 2.03 2.19 2jmvA15 PRO 4 HD2 0.05 0.15 0.23 -0.04 3.68 4.07 2jmvA15 PRO 4 HD3 0.04 0.14 0.22 -0.04 3.65 4.01 2jmvA15 THR 5 H 0.12 0.24 0.73 -0.55 8.28 8.83 2jmvA15 THR 5 HA 0.18 -0.14 0.55 -0.75 4.39 4.23 2jmvA15 THR 5 HB 0.17 -0.17 0.37 -0.04 4.32 4.65 2jmvA15 THR 5 HG23 0.10 0.01 -0.52 -0.04 1.22 0.77 2jmvA15 TYR 6 H 0.20 0.63 0.30 -0.55 8.29 8.86 2jmvA15 TYR 6 HA 0.09 0.12 0.32 -0.75 4.56 4.34 2jmvA15 TYR 6 HB2 0.06 -0.33 0.34 -0.04 3.06 3.10 2jmvA15 TYR 6 HB3 0.12 -0.18 -0.22 -0.04 2.98 2.66 2jmvA15 TYR 6 HD2 0.17 -0.06 -0.09 -0.04 7.15 7.13 2jmvA15 TYR 6 HE2 0.10 0.01 -0.01 -0.04 6.85 6.91 2jmvA15 CYS 7 H 0.17 -0.18 -1.48 -0.55 8.50 6.46 2jmvA15 CYS 7 HA 0.10 0.00 0.15 -0.75 4.58 4.08 2jmvA15 CYS 7 HB2 0.04 0.37 0.06 -0.04 2.97 3.40 2jmvA15 CYS 7 HB3 -0.11 0.13 -0.06 -0.04 2.97 2.89 2jmvA15 TRP 8 H 0.44 -0.03 -0.49 -0.55 7.97 7.34 2jmvA15 TRP 8 HA 0.28 0.04 0.29 -0.75 4.62 4.48 2jmvA15 TRP 8 HB2 0.13 -0.14 0.22 -0.04 3.23 3.40 2jmvA15 TRP 8 HB3 0.10 0.06 0.20 -0.04 3.23 3.55 2jmvA15 TRP 8 HD1 0.05 0.03 0.04 -0.04 7.22 7.30 2jmvA15 TRP 8 HE1 0.03 0.12 -0.11 -0.04 10.20 10.20 2jmvA15 TRP 8 HE3 0.12 0.01 -0.05 -0.04 7.59 7.63 2jmvA15 TRP 8 HZ2 0.04 0.15 -0.25 -0.04 7.44 7.34 2jmvA15 TRP 8 HZ3 -0.04 0.03 -0.07 -0.04 7.13 7.00 2jmvA15 TRP 8 HH2 0.05 0.04 -0.11 -0.04 7.19 7.13 2jmvA15 ASN 9 H -0.19 0.07 0.25 -0.55 8.53 8.11 2jmvA15 ASN 9 HA -0.12 0.19 0.47 -0.75 4.76 4.55 2jmvA15 ASN 9 HB2 -0.49 -0.13 0.10 -0.04 2.88 2.31 2jmvA15 ASN 9 HB3 -0.23 0.05 0.04 -0.04 2.79 2.61 2jmvA15 ASN 9 HD21 -0.34 -0.03 0.07 -0.04 7.03 6.68 2jmvA15 ASN 9 HD22 -0.15 0.00 0.06 -0.04 7.74 7.62 2jmvA15 GLU 10 H -0.63 -0.08 -0.72 -0.55 8.60 6.62 2jmvA15 GLU 10 HA -0.18 -0.20 0.24 -0.75 4.29 3.41 2jmvA15 GLU 10 HB2 -0.01 0.23 -0.17 -0.04 2.09 2.10 2jmvA15 GLU 10 HB3 -0.12 -0.08 0.22 -0.04 1.99 1.97 2jmvA15 GLU 10 HG2 0.28 -0.13 0.02 -0.04 2.34 2.48 2jmvA15 GLU 10 HG3 0.39 0.13 0.00 -0.04 2.34 2.82 2jmvA15 ALA 11 H -0.30 0.15 -0.25 -0.55 8.40 7.45 2jmvA15 ALA 11 HA -0.28 0.07 0.50 -0.75 4.34 3.88 2jmvA15 ALA 11 HB3 -0.26 0.09 -0.03 -0.04 1.41 1.17 2jmvA15 ASN 12 H -0.17 0.12 0.03 -0.55 8.53 7.96 2jmvA15 ASN 12 HA -0.10 0.06 0.22 -0.75 4.76 4.19 2jmvA15 ASN 12 HB2 -0.13 0.11 0.39 -0.04 2.88 3.21 2jmvA15 ASN 12 HB3 -0.17 -0.18 -0.26 -0.04 2.79 2.14 2jmvA15 ASN 12 HD21 -0.06 -0.01 0.06 -0.04 7.03 6.98 2jmvA15 ASN 12 HD22 -0.04 -0.01 0.08 -0.04 7.74 7.73 2jmvA15 ASN 13 H -0.11 0.10 0.03 -0.55 8.53 8.01 2jmvA15 ASN 13 HA -0.05 0.01 0.31 -0.75 4.76 4.28 2jmvA15 ASN 13 HB2 -0.04 -0.05 -0.70 -0.04 2.88 2.05 2jmvA15 ASN 13 HB3 -0.04 0.13 -0.40 -0.04 2.79 2.44 2jmvA15 ASN 13 HD21 -0.02 0.27 0.23 -0.04 7.03 7.47 2jmvA15 ASN 13 HD22 -0.01 -0.10 0.06 -0.04 7.74 7.65 2jmvA15 PRO 14 HA -0.07 0.23 0.81 -0.51 4.44 4.91 2jmvA15 PRO 14 HB2 -0.03 0.02 0.04 -0.04 2.28 2.27 2jmvA15 PRO 14 HB3 -0.03 0.03 0.11 -0.04 2.02 2.08 2jmvA15 PRO 14 HG2 -0.02 0.03 0.08 -0.04 2.03 2.08 2jmvA15 PRO 14 HG3 -0.03 0.02 0.05 -0.04 2.03 2.02 2jmvA15 PRO 14 HD2 -0.03 -0.04 0.23 -0.04 3.68 3.80 2jmvA15 PRO 14 HD3 -0.03 0.12 0.22 -0.04 3.65 3.92 2jmvA15 GLY 15 H -0.03 0.11 -0.01 -0.55 8.43 7.95 2jmvA15 GLY 15 HA2 -0.03 0.07 0.47 -0.51 4.01 4.01 2jmvA15 GLY 15 HA3 -0.02 -0.04 0.38 -0.51 4.01 3.82 2jmvA15 GLY 16 H -0.08 0.87 -1.14 -0.55 8.43 7.53 2jmvA15 GLY 16 HA2 -0.15 0.15 0.41 -0.51 4.01 3.91 2jmvA15 GLY 16 HA3 -0.11 0.05 0.96 -0.51 4.01 4.40 2jmvA15 PRO 17 HA -0.20 0.38 0.64 -0.51 4.44 4.74 2jmvA15 PRO 17 HB2 -0.09 -0.20 -0.07 -0.04 2.28 1.88 2jmvA15 PRO 17 HB3 -0.27 0.66 -0.23 -0.04 2.02 2.15 2jmvA15 PRO 17 HG2 -0.12 -0.04 -0.03 -0.04 2.03 1.80 2jmvA15 PRO 17 HG3 -0.30 0.14 0.04 -0.04 2.03 1.87 2jmvA15 PRO 17 HD2 -0.04 -0.32 0.06 -0.04 3.68 3.34 2jmvA15 PRO 17 HD3 -0.19 0.49 0.25 -0.04 3.65 4.15 2jmvA15 ASN 18 H -0.16 -0.01 -0.28 -0.55 8.53 7.54 2jmvA15 ASN 18 HA -0.07 0.09 -0.15 -0.75 4.76 3.87 2jmvA15 ASN 18 HB2 0.07 0.08 -0.36 -0.04 2.88 2.62 2jmvA15 ASN 18 HB3 -0.13 0.10 -0.07 -0.04 2.79 2.65 2jmvA15 ASN 18 HD21 -1.28 0.11 -0.18 -0.04 7.03 5.64 2jmvA15 ASN 18 HD22 -1.02 -0.63 -0.09 -0.04 7.74 5.96 2jmvA15 ARG 19 H 0.00 -0.49 -2.48 -0.55 8.46 4.93 2jmvA15 ARG 19 HA 0.02 -0.01 0.15 -0.75 4.34 3.74 2jmvA15 ARG 19 HB2 0.03 0.15 -0.37 -0.04 1.90 1.67 2jmvA15 ARG 19 HB3 0.05 -0.02 0.10 -0.04 1.80 1.89 2jmvA15 ARG 19 HG2 -0.02 0.09 -0.58 -0.04 1.67 1.12 2jmvA15 ARG 19 HG3 -0.01 -0.17 -0.18 -0.04 1.67 1.28 2jmvA15 ARG 19 HD2 0.02 -0.02 0.01 -0.04 3.22 3.18 2jmvA15 ARG 19 HD3 -0.01 0.34 0.18 -0.04 3.22 3.69 2jmvA15 CYS 20 H 0.09 0.05 -0.06 -0.55 8.50 8.04 2jmvA15 CYS 20 HA 0.37 -0.14 0.32 -0.75 4.58 4.38 2jmvA15 CYS 20 HB2 0.19 -0.07 0.06 -0.04 2.97 3.11 2jmvA15 CYS 20 HB3 0.10 0.02 0.02 -0.04 2.97 3.07 2jmvA15 SER 21 H 0.44 0.01 0.14 -0.55 8.46 8.52 2jmvA15 SER 21 HA 0.13 0.22 0.87 -0.75 4.49 4.95 2jmvA15 SER 21 HB2 0.30 0.51 -0.12 -0.04 3.95 4.61 2jmvA15 SER 21 HB3 0.91 -0.23 -0.19 -0.04 3.93 4.38 2jmvA15 ASN 22 H -0.65 0.22 -0.15 -0.55 8.53 7.40 2jmvA15 ASN 22 HA -0.24 0.11 0.51 -0.75 4.76 4.38 2jmvA15 ASN 22 HB2 -2.22 -0.07 -0.31 -0.04 2.88 0.24 2jmvA15 ASN 22 HB3 -0.40 0.04 -0.04 -0.04 2.79 2.35 2jmvA15 ASN 22 HD21 0.19 0.01 0.04 -0.04 7.03 7.23 2jmvA15 ASN 22 HD22 0.21 -0.05 0.09 -0.04 7.74 7.94 2jmvA15 ASN 23 H -0.15 0.36 0.20 -0.55 8.53 8.40 2jmvA15 ASN 23 HA -0.10 -0.16 -1.07 -0.75 4.76 2.67 2jmvA15 ASN 23 HB2 -0.16 0.04 0.25 -0.04 2.88 2.97 2jmvA15 ASN 23 HB3 -0.03 -0.03 -0.13 -0.04 2.79 2.57 2jmvA15 ASN 23 HD21 -0.10 0.06 -0.12 -0.04 7.03 6.84 2jmvA15 ASN 23 HD22 -0.65 -0.09 -0.21 -0.04 7.74 6.75 2jmvA15 LYS 24 H -0.14 0.14 -0.27 -0.55 8.42 7.59 2jmvA15 LYS 24 HA -0.08 0.09 0.11 -0.75 4.32 3.69 2jmvA15 LYS 24 HB2 -0.08 0.23 -0.08 -0.04 1.87 1.89 2jmvA15 LYS 24 HB3 -0.05 0.04 0.02 -0.04 1.79 1.75 2jmvA15 LYS 24 HG2 -0.05 0.07 -0.10 -0.04 1.46 1.34 2jmvA15 LYS 24 HG3 -0.07 -0.06 -0.72 -0.04 1.46 0.56 2jmvA15 LYS 24 HD2 -0.05 -0.18 -0.61 -0.04 1.69 0.81 2jmvA15 LYS 24 HD3 -0.05 0.08 -0.30 -0.04 1.68 1.37 2jmvA15 LYS 24 HE2 -0.04 0.01 0.04 -0.04 2.99 2.96 2jmvA15 LYS 24 HE3 -0.03 0.10 0.08 -0.04 2.99 3.09 2jmvA15 GLN 25 H -0.22 0.10 -1.40 -0.55 8.47 6.41 2jmvA15 GLN 25 HA -0.20 -0.24 -0.03 -0.75 4.36 3.15 2jmvA15 GLN 25 HB2 -0.01 0.30 0.40 -0.04 2.15 2.79 2jmvA15 GLN 25 HB3 0.03 -0.11 -0.26 -0.04 2.02 1.64 2jmvA15 GLN 25 HG2 0.02 0.37 -0.13 -0.04 2.40 2.62 2jmvA15 GLN 25 HG3 -0.04 -0.20 -0.46 -0.04 2.39 1.65 2jmvA15 GLN 25 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 2jmvA15 GLN 25 HE22 0.01 -0.09 -0.04 -0.04 7.69 7.53 2jmvA15 CYS 26 H -0.20 0.30 -0.28 -0.55 8.50 7.77 2jmvA15 CYS 26 HA -0.18 0.14 1.18 -0.75 4.58 4.96 2jmvA15 CYS 26 HB2 -0.05 -0.00 -0.11 -0.04 2.97 2.76 2jmvA15 CYS 26 HB3 0.02 0.01 -0.08 -0.04 2.97 2.88 2jmvA15 ASP 27 H 0.21 0.26 0.23 -0.55 8.40 8.55 2jmvA15 ASP 27 HA -0.05 0.31 0.85 -0.75 4.63 4.98 2jmvA15 ASP 27 HB2 0.19 0.03 -0.11 -0.04 2.71 2.78 2jmvA15 ASP 27 HB3 0.70 -0.10 -0.04 -0.04 2.70 3.21 2jmvA15 GLY 28 H 0.08 -0.20 0.42 -0.55 8.43 8.18 2jmvA15 GLY 28 HA2 0.18 0.03 0.53 -0.51 4.01 4.24 2jmvA15 GLY 28 HA3 0.11 0.29 0.75 -0.51 4.01 4.64 2jmvA15 ALA 29 H 0.03 -0.35 -0.09 -0.55 8.40 7.44 2jmvA15 ALA 29 HA 0.03 0.51 -0.37 -0.75 4.34 3.75 2jmvA15 ALA 29 HB3 0.02 -0.15 0.07 -0.04 1.41 1.31 2jmvA15 ARG 30 H -0.02 -0.17 -0.00 -0.55 8.46 7.72 2jmvA15 ARG 30 HA -0.02 -0.20 0.44 -0.75 4.34 3.80 2jmvA15 ARG 30 HB2 -0.07 0.06 -0.02 -0.04 1.90 1.83 2jmvA15 ARG 30 HB3 -0.06 -0.15 -0.27 -0.04 1.80 1.28 2jmvA15 ARG 30 HG2 -0.07 0.01 -0.42 -0.04 1.67 1.15 2jmvA15 ARG 30 HG3 -0.04 -0.27 -0.48 -0.04 1.67 0.84 2jmvA15 ARG 30 HD2 -0.04 -0.24 -0.73 -0.04 3.22 2.16 2jmvA15 ARG 30 HD3 -0.08 0.11 -0.12 -0.04 3.22 3.09 2jmvA15 THR 31 H -0.04 1.02 0.59 -0.55 8.28 9.31 2jmvA15 THR 31 HA 0.00 0.58 0.60 -0.75 4.39 4.82 2jmvA15 THR 31 HB -0.02 -0.04 0.09 -0.04 4.32 4.30 2jmvA15 THR 31 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.13 2jmvA15 CYS 32 H -0.09 0.30 -1.23 -0.55 8.50 6.93 2jmvA15 CYS 32 HA -0.14 0.13 0.66 -0.75 4.58 4.48 2jmvA15 CYS 32 HB2 -0.50 0.15 -0.39 -0.04 2.97 2.19 2jmvA15 CYS 32 HB3 -0.30 0.07 0.03 -0.04 2.97 2.73 2jmvA15 SER 33 H -0.15 0.24 0.09 -0.55 8.46 8.09 2jmvA15 SER 33 HA -0.06 0.26 0.64 -0.75 4.49 4.57 2jmvA15 SER 33 HB2 -0.07 0.07 0.08 -0.04 3.95 3.99 2jmvA15 SER 33 HB3 -0.08 -0.00 0.13 -0.04 3.93 3.93 2jmvA15 SER 34 H -0.11 -0.33 -0.81 -0.55 8.46 6.66 2jmvA15 SER 34 HA -0.05 0.25 0.50 -0.75 4.49 4.44 2jmvA15 SER 34 HB2 -0.08 0.08 -0.10 -0.04 3.95 3.81 2jmvA15 SER 34 HB3 -0.12 -0.13 0.02 -0.04 3.93 3.65 2jmvA15 SER 35 H -0.07 1.01 -0.52 -0.55 8.46 8.33 2jmvA15 SER 35 HA -0.04 0.12 0.22 -0.75 4.49 4.04 2jmvA15 SER 35 HB2 -0.02 0.23 0.09 -0.04 3.95 4.22 2jmvA15 SER 35 HB3 -0.01 0.06 0.16 -0.04 3.93 4.09 2jmvA15 GLY 36 H -0.10 -0.25 -1.65 -0.55 8.43 5.88 2jmvA15 GLY 36 HA2 0.04 0.22 0.36 -0.51 4.01 4.13 2jmvA15 GLY 36 HA3 -0.26 -0.02 0.26 -0.51 4.01 3.48 2jmvA15 PHE 37 H -0.39 -0.07 -0.15 -0.55 8.34 7.17 2jmvA15 PHE 37 HA -0.11 0.27 -0.18 -0.75 4.62 3.85 2jmvA15 PHE 37 HB2 -0.21 0.04 -0.02 -0.04 3.15 2.92 2jmvA15 PHE 37 HB3 -0.14 0.43 0.13 -0.04 3.06 3.44 2jmvA15 PHE 37 HD2 -0.17 0.07 -0.16 -0.04 7.28 6.98 2jmvA15 PHE 37 HE2 -0.06 0.03 -0.03 -0.04 7.38 7.28 2jmvA15 PHE 37 HZ -0.01 0.03 -0.03 -0.04 7.32 7.27 2jmvA15 CYS 38 H -0.11 0.55 -1.43 -0.55 8.50 6.96 2jmvA15 CYS 38 HA -0.14 -0.25 0.38 -0.75 4.58 3.82 2jmvA15 CYS 38 HB2 -0.16 0.06 0.23 -0.04 2.97 3.06 2jmvA15 CYS 38 HB3 -0.31 0.13 -0.06 -0.04 2.97 2.69 2jmvA15 GLN 39 H -0.08 0.13 0.22 -0.55 8.47 8.19 2jmvA15 GLN 39 HA -0.06 0.07 0.48 -0.75 4.36 4.09 2jmvA15 GLN 39 HB2 -0.05 0.04 0.06 -0.04 2.15 2.16 2jmvA15 GLN 39 HB3 -0.08 -0.28 -0.65 -0.04 2.02 0.97 2jmvA15 GLN 39 HG2 -0.05 -0.02 -0.26 -0.04 2.40 2.02 2jmvA15 GLN 39 HG3 -0.05 0.10 -0.30 -0.04 2.39 2.09 2jmvA15 GLN 39 HE21 -0.04 -0.01 0.05 -0.04 6.97 6.94 2jmvA15 GLN 39 HE22 -0.03 0.02 0.01 -0.04 7.69 7.65 2jmvA15 GLY 40 H -0.04 0.19 0.10 -0.55 8.43 8.14 2jmvA15 GLY 40 HA2 -0.03 0.05 0.29 -0.51 4.01 3.81 2jmvA15 GLY 40 HA3 -0.03 0.14 0.89 -0.51 4.01 4.50 2jmvA15 THR 41 H -0.02 0.26 0.05 -0.55 8.28 8.02 2jmvA15 THR 41 HA -0.03 0.17 0.55 -0.75 4.39 4.33 2jmvA15 THR 41 HB -0.02 0.02 -0.31 -0.04 4.32 3.98 2jmvA15 THR 41 HG23 -0.01 -0.03 -0.31 -0.04 1.22 0.82 2jmvA15 SER 42 H -0.04 0.23 -0.15 -0.55 8.46 7.95 2jmvA15 SER 42 HA -0.00 -0.11 0.22 -0.75 4.49 3.84 2jmvA15 SER 42 HB2 -0.03 0.07 -0.07 -0.04 3.95 3.88 2jmvA15 SER 42 HB3 -0.01 -0.03 -0.55 -0.04 3.93 3.30 2jmvA15 ARG 43 H 0.01 0.28 -0.24 -0.55 8.46 7.95 2jmvA15 ARG 43 HA 0.01 0.00 0.21 -0.75 4.34 3.81 2jmvA15 ARG 43 HB2 0.03 -0.08 0.15 -0.04 1.90 1.96 2jmvA15 ARG 43 HB3 0.04 0.07 -0.02 -0.04 1.80 1.85 2jmvA15 ARG 43 HG2 0.08 -0.34 0.17 -0.04 1.67 1.54 2jmvA15 ARG 43 HG3 0.04 -0.17 -0.76 -0.04 1.67 0.74 2jmvA15 ARG 43 HD2 0.01 0.19 0.09 -0.04 3.22 3.47 2jmvA15 ARG 43 HD3 0.04 -0.11 0.18 -0.04 3.22 3.30 2jmvA15 LYS 44 H -0.01 -0.00 -0.44 -0.55 8.42 7.41 2jmvA15 LYS 44 HA -0.04 0.08 0.22 -0.75 4.32 3.83 2jmvA15 LYS 44 HB2 -0.02 -0.00 -0.01 -0.04 1.87 1.79 2jmvA15 LYS 44 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 2jmvA15 LYS 44 HG2 -0.02 -0.04 -0.39 -0.04 1.46 0.97 2jmvA15 LYS 44 HG3 -0.03 0.02 -0.19 -0.04 1.46 1.21 2jmvA15 LYS 44 HD2 -0.02 0.02 -0.07 -0.04 1.69 1.57 2jmvA15 LYS 44 HD3 -0.01 -0.00 -0.06 -0.04 1.68 1.56 2jmvA15 LYS 44 HE2 -0.01 -0.00 -0.14 -0.04 2.99 2.79 2jmvA15 LYS 44 HE3 -0.02 0.02 -0.09 -0.04 2.99 2.86 2jmvA15 PRO 45 HA 0.00 0.02 0.51 -0.51 4.44 4.45 2jmvA15 PRO 45 HB2 -0.02 -0.08 -0.19 -0.04 2.28 1.94 2jmvA15 PRO 45 HB3 0.01 -0.39 -0.11 -0.04 2.02 1.50 2jmvA15 PRO 45 HG2 -0.07 0.04 0.03 -0.04 2.03 1.99 2jmvA15 PRO 45 HG3 -0.01 0.36 0.20 -0.04 2.03 2.53 2jmvA15 PRO 45 HD2 -0.08 -0.09 0.07 -0.04 3.68 3.54 2jmvA15 PRO 45 HD3 -0.06 0.38 -0.09 -0.04 3.65 3.85 2jmvA15 ASP 46 H -0.00 1.03 1.15 -0.55 8.40 10.02 2jmvA15 ASP 46 HA -0.01 0.09 0.42 -0.75 4.63 4.38 2jmvA15 ASP 46 HB2 -0.01 -0.04 0.01 -0.04 2.71 2.64 2jmvA15 ASP 46 HB3 -0.01 0.15 0.09 -0.04 2.70 2.89 2jmvA15 PRO 47 HA 0.00 0.09 0.29 -0.51 4.44 4.31 2jmvA15 PRO 47 HB2 0.00 0.03 0.19 -0.04 2.28 2.46 2jmvA15 PRO 47 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 2jmvA15 PRO 47 HG2 0.00 0.04 0.05 -0.04 2.03 2.08 2jmvA15 PRO 47 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 2jmvA15 PRO 47 HD2 -0.00 0.11 0.05 -0.04 3.68 3.80 2jmvA15 PRO 47 HD3 -0.00 0.08 0.14 -0.04 3.65 3.83 2jmvA15 GLY 48 H 0.00 0.60 -0.31 -0.55 8.43 8.17 2jmvA15 GLY 48 HA2 0.00 0.15 0.66 -0.51 4.01 4.31 2jmvA15 GLY 48 HA3 0.00 -0.02 0.20 -0.51 4.01 3.68 2jmvA15 PRO 49 HA -0.00 0.12 0.34 -0.51 4.44 4.38 2jmvA15 PRO 49 HB2 0.02 -0.24 -0.01 -0.04 2.28 2.00 2jmvA15 PRO 49 HB3 0.01 0.12 -0.04 -0.04 2.02 2.07 2jmvA15 PRO 49 HG2 0.01 -0.00 0.09 -0.04 2.03 2.09 2jmvA15 PRO 49 HG3 0.01 0.08 0.01 -0.04 2.03 2.09 2jmvA15 PRO 49 HD2 0.00 0.10 0.07 -0.04 3.68 3.81 2jmvA15 PRO 49 HD3 0.00 0.14 0.08 -0.04 3.65 3.84 2jmvA15 LYS 50 H 0.01 0.10 -0.01 -0.55 8.42 7.96 2jmvA15 LYS 50 HA 0.02 0.03 0.24 -0.75 4.32 3.86 2jmvA15 LYS 50 HB2 0.00 0.39 -0.37 -0.04 1.87 1.85 2jmvA15 LYS 50 HB3 0.01 -0.02 0.21 -0.04 1.79 1.95 2jmvA15 LYS 50 HG2 0.01 0.01 -0.14 -0.04 1.46 1.30 2jmvA15 LYS 50 HG3 0.01 0.04 -0.14 -0.04 1.46 1.32 2jmvA15 LYS 50 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 2jmvA15 LYS 50 HD3 0.01 0.04 -0.02 -0.04 1.68 1.67 2jmvA15 LYS 50 HE2 0.02 -0.01 -0.10 -0.04 2.99 2.86 2jmvA15 LYS 50 HE3 0.02 0.00 0.05 -0.04 2.99 3.02 2jmvA15 GLY 51 H 0.03 0.02 -0.26 -0.55 8.43 7.67 2jmvA15 GLY 51 HA2 0.06 -0.32 0.30 -0.51 4.01 3.53 2jmvA15 GLY 51 HA3 0.01 0.41 0.61 -0.51 4.01 4.53 2jmvA15 PRO 52 HA -0.14 0.32 -0.23 -0.51 4.44 3.88 2jmvA15 PRO 52 HB2 -0.01 -0.12 -0.04 -0.04 2.28 2.06 2jmvA15 PRO 52 HB3 -0.05 0.06 0.06 -0.04 2.02 2.04 2jmvA15 PRO 52 HG2 -0.02 0.21 0.06 -0.04 2.03 2.24 2jmvA15 PRO 52 HG3 -0.05 0.06 0.00 -0.04 2.03 2.00 2jmvA15 PRO 52 HD2 -0.01 0.17 -0.83 -0.04 3.68 2.98 2jmvA15 PRO 52 HD3 -0.04 0.18 -0.12 -0.04 3.65 3.63 2jmvA15 THR 53 H 0.06 1.89 0.27 -0.55 8.28 9.96 2jmvA15 THR 53 HA 0.12 0.30 0.47 -0.75 4.39 4.52 2jmvA15 THR 53 HB 0.08 -0.14 -0.01 -0.04 4.32 4.21 2jmvA15 THR 53 HG23 0.04 -0.00 -0.33 -0.04 1.22 0.89 2jmvA15 TYR 54 H 0.19 0.21 0.09 -0.55 8.29 8.23 2jmvA15 TYR 54 HA 0.11 -0.43 0.54 -0.75 4.56 4.03 2jmvA15 TYR 54 HB2 0.10 -0.12 0.23 -0.04 3.06 3.23 2jmvA15 TYR 54 HB3 0.15 0.01 -0.64 -0.04 2.98 2.47 2jmvA15 TYR 54 HD2 0.08 -0.07 -0.15 -0.04 7.15 6.97 2jmvA15 TYR 54 HE2 -0.02 0.06 -0.10 -0.04 6.85 6.76 2jmvA15 CYS 55 H -0.15 -0.46 -0.29 -0.55 8.50 7.05 2jmvA15 CYS 55 HA -0.36 0.32 1.01 -0.75 4.58 4.79 2jmvA15 CYS 55 HB2 0.04 -0.16 -0.23 -0.04 2.97 2.58 2jmvA15 CYS 55 HB3 0.06 0.12 -0.05 -0.04 2.97 3.07 2jmvA15 TRP 56 H -0.02 -0.42 0.10 -0.55 7.97 7.08 2jmvA15 TRP 56 HA -0.12 0.35 0.69 -0.75 4.62 4.79 2jmvA15 TRP 56 HB2 -0.04 0.47 -0.02 -0.04 3.23 3.59 2jmvA15 TRP 56 HB3 -0.03 -0.35 -0.24 -0.04 3.23 2.57 2jmvA15 TRP 56 HD1 -0.00 -0.16 -0.17 -0.04 7.22 6.84 2jmvA15 TRP 56 HE1 -0.02 0.26 -0.54 -0.04 10.20 9.86 2jmvA15 TRP 56 HE3 -0.07 0.14 0.10 -0.04 7.59 7.73 2jmvA15 TRP 56 HZ2 -0.02 -0.06 0.11 -0.04 7.44 7.42 2jmvA15 TRP 56 HZ3 -0.04 0.02 0.01 -0.04 7.13 7.07 2jmvA15 TRP 56 HH2 -0.02 -0.00 0.02 -0.04 7.19 7.14 2jmvA15 ASP 57 H -0.36 -0.20 0.11 -0.55 8.40 7.40 2jmvA15 ASP 57 HA -0.07 -0.00 0.30 -0.75 4.63 4.10 2jmvA15 ASP 57 HB2 -0.43 0.11 -0.40 -0.04 2.71 1.96 2jmvA15 ASP 57 HB3 -0.32 -0.01 0.11 -0.04 2.70 2.45 2jmvA15 GLU 58 H -0.79 -0.09 0.03 -0.55 8.60 7.22 2jmvA15 GLU 58 HA -0.06 0.08 0.52 -0.75 4.29 4.08 2jmvA15 GLU 58 HB2 -0.10 -0.05 0.20 -0.04 2.09 2.10 2jmvA15 GLU 58 HB3 -0.29 0.36 0.03 -0.04 1.99 2.04 2jmvA15 GLU 58 HG2 -1.84 -0.16 -0.36 -0.04 2.34 -0.05 2jmvA15 GLU 58 HG3 -0.38 -0.06 0.16 -0.04 2.34 2.02 2jmvA15 ALA 59 H 0.25 0.05 0.15 -0.55 8.40 8.30 2jmvA15 ALA 59 HA 0.35 0.08 0.91 -0.75 4.34 4.92 2jmvA15 ALA 59 HB3 0.25 0.02 0.01 -0.04 1.41 1.65 2jmvA15 LYS 60 H 0.11 0.07 0.13 -0.55 8.42 8.18 2jmvA15 LYS 60 HA 0.06 -0.06 1.01 -0.75 4.32 4.57 2jmvA15 LYS 60 HB2 0.06 0.20 0.01 -0.04 1.87 2.09 2jmvA15 LYS 60 HB3 0.08 -0.15 0.02 -0.04 1.79 1.71 2jmvA15 LYS 60 HG2 0.11 -0.21 0.02 -0.04 1.46 1.34 2jmvA15 LYS 60 HG3 0.07 0.02 0.11 -0.04 1.46 1.62 2jmvA15 LYS 60 HD2 0.06 0.11 -0.09 -0.04 1.69 1.74 2jmvA15 LYS 60 HD3 0.08 -0.08 -0.07 -0.04 1.68 1.57 2jmvA15 LYS 60 HE2 0.04 0.04 -0.05 -0.04 2.99 2.97 2jmvA15 LYS 60 HE3 0.04 0.10 -0.05 -0.04 2.99 3.04 2jmvA15 ASN 61 H 0.06 -0.13 0.04 -0.55 8.53 7.96 2jmvA15 ASN 61 HA 0.03 0.13 0.35 -0.75 4.76 4.52 2jmvA15 ASN 61 HB2 0.04 -0.06 0.14 -0.04 2.88 2.96 2jmvA15 ASN 61 HB3 0.03 -0.10 -0.02 -0.04 2.79 2.66 2jmvA15 ASN 61 HD21 0.02 0.04 0.02 -0.04 7.03 7.06 2jmvA15 ASN 61 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.69 2jmvA15 PRO 62 HA 0.02 0.18 0.43 -0.51 4.44 4.57 2jmvA15 PRO 62 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 2jmvA15 PRO 62 HB3 0.02 0.05 0.12 -0.04 2.02 2.16 2jmvA15 PRO 62 HG2 0.02 0.04 0.06 -0.04 2.03 2.10 2jmvA15 PRO 62 HG3 0.02 0.07 0.08 -0.04 2.03 2.16 2jmvA15 PRO 62 HD2 0.02 0.10 0.13 -0.04 3.68 3.89 2jmvA15 PRO 62 HD3 0.02 0.06 0.23 -0.04 3.65 3.92 2jmvA15 GLY 63 H 0.02 -0.03 -0.46 -0.55 8.43 7.42 2jmvA15 GLY 63 HA2 0.01 0.17 0.34 -0.51 4.01 4.03 2jmvA15 GLY 63 HA3 0.01 0.02 0.30 -0.51 4.01 3.84 2jmvA15 GLY 64 H 0.03 0.17 -0.19 -0.55 8.43 7.90 2jmvA15 GLY 64 HA2 0.03 0.15 0.59 -0.51 4.01 4.27 2jmvA15 GLY 64 HA3 0.03 -0.05 0.27 -0.51 4.01 3.76 2jmvA15 PRO 65 HA 0.12 0.15 0.33 -0.51 4.44 4.53 2jmvA15 PRO 65 HB2 0.15 -0.32 -0.21 -0.04 2.28 1.86 2jmvA15 PRO 65 HB3 0.13 0.26 -0.03 -0.04 2.02 2.33 2jmvA15 PRO 65 HG2 0.05 -0.15 0.04 -0.04 2.03 1.94 2jmvA15 PRO 65 HG3 0.04 0.15 0.06 -0.04 2.03 2.24 2jmvA15 PRO 65 HD2 0.06 0.06 0.04 -0.04 3.68 3.80 2jmvA15 PRO 65 HD3 0.04 0.16 0.13 -0.04 3.65 3.94 2jmvA15 ASN 66 H 0.44 0.32 0.34 -0.55 8.53 9.09 2jmvA15 ASN 66 HA 0.08 0.06 0.38 -0.75 4.76 4.53 2jmvA15 ASN 66 HB2 0.31 -0.06 0.20 -0.04 2.88 3.29 2jmvA15 ASN 66 HB3 -0.33 0.09 0.03 -0.04 2.79 2.54 2jmvA15 ASN 66 HD21 -0.80 -0.03 0.09 -0.04 7.03 6.25 2jmvA15 ASN 66 HD22 -2.91 -0.05 0.08 -0.04 7.74 4.82 2jmvA15 ARG 67 H 0.12 -0.45 -1.44 -0.55 8.46 6.14 2jmvA15 ARG 67 HA 0.04 -0.16 0.02 -0.75 4.34 3.48 2jmvA15 ARG 67 HB2 -0.01 0.22 -0.18 -0.04 1.90 1.89 2jmvA15 ARG 67 HB3 -0.01 -0.02 -0.15 -0.04 1.80 1.58 2jmvA15 ARG 67 HG2 0.04 -0.04 -0.34 -0.04 1.67 1.29 2jmvA15 ARG 67 HG3 0.01 -0.01 -0.26 -0.04 1.67 1.38 2jmvA15 ARG 67 HD2 0.02 0.15 -0.27 -0.04 3.22 3.08 2jmvA15 ARG 67 HD3 0.02 -0.32 -0.83 -0.04 3.22 2.06 2jmvA15 CYS 68 H 0.02 0.17 0.25 -0.55 8.50 8.38 2jmvA15 CYS 68 HA -0.09 0.24 0.62 -0.75 4.58 4.59 2jmvA15 CYS 68 HB2 -0.04 -0.22 -0.23 -0.04 2.97 2.44 2jmvA15 CYS 68 HB3 -0.23 -0.05 -0.37 -0.04 2.97 2.29 2jmvA15 SER 69 H 0.04 0.04 0.07 -0.55 8.46 8.06 2jmvA15 SER 69 HA 0.04 0.06 0.47 -0.75 4.49 4.32 2jmvA15 SER 69 HB2 0.02 0.01 0.02 -0.04 3.95 3.97 2jmvA15 SER 69 HB3 0.02 0.03 -0.43 -0.04 3.93 3.50 2jmvA15 ASN 70 H 0.02 0.47 -0.83 -0.55 8.53 7.64 2jmvA15 ASN 70 HA 0.05 0.21 0.82 -0.75 4.76 5.08 2jmvA15 ASN 70 HB2 0.02 0.04 -0.00 -0.04 2.88 2.90 2jmvA15 ASN 70 HB3 0.04 0.02 -0.06 -0.04 2.79 2.75 2jmvA15 ASN 70 HD21 0.03 0.01 -0.00 -0.04 7.03 7.03 2jmvA15 ASN 70 HD22 0.02 -0.01 -0.07 -0.04 7.74 7.64 2jmvA15 SER 71 H 0.03 0.09 -0.21 -0.55 8.46 7.82 2jmvA15 SER 71 HA 0.34 -0.29 0.16 -0.75 4.49 3.95 2jmvA15 SER 71 HB2 0.22 -0.12 0.30 -0.04 3.95 4.31 2jmvA15 SER 71 HB3 0.13 0.05 -0.30 -0.04 3.93 3.77 2jmvA15 LYS 72 H -0.81 -0.20 0.06 -0.55 8.42 6.91 2jmvA15 LYS 72 HA -0.59 0.09 0.37 -0.75 4.32 3.44 2jmvA15 LYS 72 HB2 -0.18 0.05 0.31 -0.04 1.87 2.00 2jmvA15 LYS 72 HB3 -0.10 0.28 0.52 -0.04 1.79 2.45 2jmvA15 LYS 72 HG2 -0.08 0.01 -0.47 -0.04 1.46 0.88 2jmvA15 LYS 72 HG3 -0.20 -0.22 -0.41 -0.04 1.46 0.58 2jmvA15 LYS 72 HD2 -0.13 0.18 0.03 -0.04 1.69 1.73 2jmvA15 LYS 72 HD3 -0.08 0.02 -0.02 -0.04 1.68 1.55 2jmvA15 LYS 72 HE2 -0.04 -0.06 -0.03 -0.04 2.99 2.83 2jmvA15 LYS 72 HE3 -0.05 0.09 0.01 -0.04 2.99 3.00 2jmvA15 GLN 73 H -1.40 -0.25 0.17 -0.55 8.47 6.44 2jmvA15 GLN 73 HA -0.45 0.14 0.32 -0.75 4.36 3.61 2jmvA15 GLN 73 HB2 -0.26 0.06 -0.50 -0.04 2.15 1.40 2jmvA15 GLN 73 HB3 -0.22 -0.16 -0.34 -0.04 2.02 1.26 2jmvA15 GLN 73 HG2 -0.27 -0.05 0.09 -0.04 2.40 2.13 2jmvA15 GLN 73 HG3 -0.22 0.31 0.01 -0.04 2.39 2.45 2jmvA15 GLN 73 HE21 -0.32 0.19 -0.03 -0.04 6.97 6.77 2jmvA15 GLN 73 HE22 -0.66 -0.04 0.10 -0.04 7.69 7.04 2jmvA15 CYS 74 H -0.30 0.14 0.10 -0.55 8.50 7.90 2jmvA15 CYS 74 HA 0.25 0.10 0.69 -0.75 4.58 4.88 2jmvA15 CYS 74 HB2 0.47 -0.09 -0.01 -0.04 2.97 3.30 2jmvA15 CYS 74 HB3 0.26 -0.04 0.06 -0.04 2.97 3.20 2jmvA15 ASP 75 H 0.25 0.15 0.05 -0.55 8.40 8.30 2jmvA15 ASP 75 HA 0.24 0.53 1.33 -0.75 4.63 5.99 2jmvA15 ASP 75 HB2 0.18 0.00 -0.06 -0.04 2.71 2.78 2jmvA15 ASP 75 HB3 0.16 0.08 0.16 -0.04 2.70 3.06 2jmvA15 GLY 76 H 0.13 0.07 0.22 -0.55 8.43 8.31 2jmvA15 GLY 76 HA2 0.08 0.39 0.70 -0.51 4.01 4.67 2jmvA15 GLY 76 HA3 0.10 -0.07 0.30 -0.51 4.01 3.83 2jmvA15 ALA 77 H 0.12 -0.04 0.05 -0.55 8.40 7.98 2jmvA15 ALA 77 HA 0.05 0.35 0.85 -0.75 4.34 4.83 2jmvA15 ALA 77 HB3 0.07 -0.10 0.17 -0.04 1.41 1.52 2jmvA15 ARG 78 H 0.04 0.29 -0.33 -0.55 8.46 7.91 2jmvA15 ARG 78 HA 0.04 0.12 0.90 -0.75 4.34 4.65 2jmvA15 ARG 78 HB2 0.10 0.11 -0.23 -0.04 1.90 1.84 2jmvA15 ARG 78 HB3 0.09 -0.24 -0.42 -0.04 1.80 1.19 2jmvA15 ARG 78 HG2 0.08 0.09 -0.50 -0.04 1.67 1.30 2jmvA15 ARG 78 HG3 0.11 -0.36 -0.45 -0.04 1.67 0.93 2jmvA15 ARG 78 HD2 0.11 0.20 -0.25 -0.04 3.22 3.24 2jmvA15 ARG 78 HD3 0.15 -0.01 0.02 -0.04 3.22 3.33 2jmvA15 THR 79 H 0.03 -0.09 -0.21 -0.55 8.28 7.47 2jmvA15 THR 79 HA -0.05 0.08 0.88 -0.75 4.39 4.55 2jmvA15 THR 79 HB 0.00 0.14 -0.03 -0.04 4.32 4.40 2jmvA15 THR 79 HG23 -0.03 -0.09 -0.07 -0.04 1.22 1.00 2jmvA15 CYS 80 H 0.08 -0.30 -0.04 -0.55 8.50 7.69 2jmvA15 CYS 80 HA 0.09 0.26 0.27 -0.75 4.58 4.45 2jmvA15 CYS 80 HB2 0.20 0.17 -0.27 -0.04 2.97 3.03 2jmvA15 CYS 80 HB3 0.10 0.42 -0.22 -0.04 2.97 3.24 2jmvA15 SER 81 H 0.05 0.41 0.46 -0.55 8.46 8.83 2jmvA15 SER 81 HA 0.03 -0.02 0.49 -0.75 4.49 4.24 2jmvA15 SER 81 HB2 0.03 -0.02 0.15 -0.04 3.95 4.07 2jmvA15 SER 81 HB3 0.04 0.09 -0.39 -0.04 3.93 3.62 2jmvA15 SER 82 H 0.04 0.30 -2.25 -0.55 8.46 6.00 2jmvA15 SER 82 HA 0.01 -0.21 -0.01 -0.75 4.49 3.53 2jmvA15 SER 82 HB2 0.01 0.10 0.37 -0.04 3.95 4.39 2jmvA15 SER 82 HB3 0.02 0.03 -0.25 -0.04 3.93 3.68 2jmvA15 SER 83 H 0.01 -0.27 -0.31 -0.55 8.46 7.34 2jmvA15 SER 83 HA -0.01 0.12 0.18 -0.75 4.49 4.03 2jmvA15 SER 83 HB2 0.08 0.16 -0.19 -0.04 3.95 3.95 2jmvA15 SER 83 HB3 0.11 -0.02 0.16 -0.04 3.93 4.14 2jmvA15 GLY 84 H -0.07 0.03 0.07 -0.55 8.43 7.90 2jmvA15 GLY 84 HA2 -0.20 0.30 0.46 -0.51 4.01 4.06 2jmvA15 GLY 84 HA3 -0.44 0.19 0.41 -0.51 4.01 3.65 2jmvA15 PHE 85 H 0.03 -0.49 -0.17 -0.55 8.34 7.16 2jmvA15 PHE 85 HA 0.05 0.26 0.38 -0.75 4.62 4.57 2jmvA15 PHE 85 HB2 0.03 0.10 -0.31 -0.04 3.15 2.93 2jmvA15 PHE 85 HB3 0.04 -0.04 -0.15 -0.04 3.06 2.87 2jmvA15 PHE 85 HD2 0.03 -0.05 -0.07 -0.04 7.28 7.15 2jmvA15 PHE 85 HE2 0.03 0.12 -0.04 -0.04 7.38 7.46 2jmvA15 PHE 85 HZ 0.04 0.04 -0.01 -0.04 7.32 7.36 2jmvA15 CYS 86 H 0.19 0.23 -0.06 -0.55 8.50 8.31 2jmvA15 CYS 86 HA 0.11 -0.00 0.62 -0.75 4.58 4.55 2jmvA15 CYS 86 HB2 0.08 0.17 -0.16 -0.04 2.97 3.02 2jmvA15 CYS 86 HB3 0.12 -0.07 -0.13 -0.04 2.97 2.85 2jmvA15 GLN 87 H 0.07 0.11 -0.16 -0.55 8.47 7.94 2jmvA15 GLN 87 HA 0.04 0.19 0.43 -0.75 4.36 4.27 2jmvA15 GLN 87 HB2 0.04 0.27 0.36 -0.04 2.15 2.78 2jmvA15 GLN 87 HB3 0.04 -0.18 -0.34 -0.04 2.02 1.49 2jmvA15 GLN 87 HG2 0.03 0.08 -0.02 -0.04 2.40 2.44 2jmvA15 GLN 87 HG3 0.02 0.13 0.07 -0.04 2.39 2.57 2jmvA15 GLN 87 HE21 0.02 0.06 -0.18 -0.04 6.97 6.83 2jmvA15 GLN 87 HE22 0.02 -0.01 -0.11 -0.04 7.69 7.55 2jmvA15 GLY 88 H 0.04 -0.39 0.07 -0.55 8.43 7.60 2jmvA15 GLY 88 HA2 0.03 0.18 0.33 -0.51 4.01 4.04 2jmvA15 GLY 88 HA3 0.03 0.07 0.54 -0.51 4.01 4.14 2jmvA15 THR 89 H 0.05 0.49 0.17 -0.55 8.28 8.44 2jmvA15 THR 89 HA 0.04 0.20 0.76 -0.75 4.39 4.64 2jmvA15 THR 89 HB 0.03 -0.01 -0.08 -0.04 4.32 4.22 2jmvA15 THR 89 HG23 0.03 -0.07 -0.26 -0.04 1.22 0.89 2jmvA15 ALA 90 H 0.07 0.16 -0.02 -0.55 8.40 8.07 2jmvA15 ALA 90 HA 0.17 -0.20 0.55 -0.75 4.34 4.11 2jmvA15 ALA 90 HB3 0.22 -0.01 0.17 -0.04 1.41 1.75 2jmvA15 GLY 91 H 0.16 0.48 0.60 -0.55 8.43 9.12 2jmvA15 GLY 91 HA2 0.00 0.14 0.51 -0.51 4.01 4.15 2jmvA15 GLY 91 HA3 -0.02 -0.12 0.02 -0.51 4.01 3.38 2jmvA15 HIS 92 H 0.19 1.27 0.13 -0.55 8.41 9.46 2jmvA15 HIS 92 HA 0.15 -0.20 0.03 -0.75 4.63 3.86 2jmvA15 HIS 92 HB2 0.14 0.04 -0.12 -0.04 3.26 3.28 2jmvA15 HIS 92 HB3 -0.09 -0.09 -0.38 -0.04 3.20 2.60 2jmvA15 HIS 92 HD2 -0.00 -0.06 -0.40 -0.04 6.97 6.46 2jmvA15 HIS 92 HE1 -0.10 -0.05 0.02 -0.04 7.75 7.57 2jmvA15 ALA 93 H 0.09 0.49 0.30 -0.55 8.40 8.73 2jmvA15 ALA 93 HA -0.14 0.08 0.92 -0.75 4.34 4.45 2jmvA15 ALA 93 HB3 0.00 -0.02 0.24 -0.04 1.41 1.60 2jmvA15 ALA 94 H 0.03 0.25 -0.00 -0.55 8.40 8.13 2jmvA15 ALA 94 HA 0.12 0.09 0.15 -0.75 4.34 3.95 2jmvA15 ALA 94 HB3 0.12 0.02 0.04 -0.04 1.41 1.54