============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 16 1.000 4.391 5.135 -4.235 -99.200 -91.000 TYR 22 0.840 14.195 -2.408 -10.437 -99.200 -91.000 PHE 28 1.000 3.589 -9.299 -2.711 -99.200 -91.000 TYR 33 0.840 8.091 -12.572 8.678 -99.200 -91.000 HIS 41 0.900 19.987 0.487 4.854 -99.200 -91.000 TRP 56 1.040 2.864 -0.973 -2.276 -99.200 -91.000 TRP6 56 1.020 3.759 -3.042 -3.013 -99.200 -91.000 PHE 57 1.000 6.634 -5.110 0.814 -99.200 -91.000 HIS 60 0.900 0.613 -4.696 -3.388 -99.200 -91.000 TYR 62 0.840 -5.936 -11.843 2.523 -99.200 -91.000 TYR 73 0.840 -7.936 -12.716 -5.104 -99.200 -91.000 HIS 76 0.900 -12.496 -19.423 6.160 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vndA17 ALA 1 HA 0.00 -0.04 0.07 -0.75 4.34 3.62 1vndA17 ALA 1 HB3 0.00 -0.00 -0.02 -0.04 1.41 1.35 1vndA17 SER 2 H 0.00 0.18 -0.00 -0.55 8.46 8.10 1vndA17 SER 2 HA 0.00 0.12 0.49 -0.75 4.49 4.35 1vndA17 SER 2 HB2 0.00 -0.01 -0.00 -0.04 3.95 3.90 1vndA17 SER 2 HB3 0.00 -0.01 0.15 -0.04 3.93 4.03 1vndA17 ASP 3 H 0.00 0.26 -0.25 -0.55 8.40 7.87 1vndA17 ASP 3 HA -0.00 0.07 0.53 -0.75 4.63 4.48 1vndA17 ASP 3 HB2 -0.00 0.01 0.07 -0.04 2.71 2.75 1vndA17 ASP 3 HB3 0.00 0.10 -0.01 -0.04 2.70 2.74 1vndA17 GLY 4 H -0.00 0.22 -0.07 -0.55 8.43 8.03 1vndA17 GLY 4 HA2 -0.00 0.01 0.35 -0.51 4.01 3.85 1vndA17 GLY 4 HA3 -0.00 0.17 0.81 -0.51 4.01 4.48 1vndA17 LEU 5 H 0.00 0.50 0.05 -0.55 8.37 8.37 1vndA17 LEU 5 HA 0.00 0.07 0.20 -0.75 4.35 3.87 1vndA17 LEU 5 HB2 0.00 -0.06 0.07 -0.04 1.64 1.62 1vndA17 LEU 5 HB3 0.00 0.12 0.08 -0.04 1.64 1.80 1vndA17 LEU 5 HG 0.00 -0.04 -0.38 -0.04 1.64 1.19 1vndA17 LEU 5 HD13 0.00 0.01 -0.13 -0.04 0.93 0.77 1vndA17 LEU 5 HD23 -0.00 -0.00 -0.19 -0.04 0.89 0.66 1vndA17 PRO 6 HA 0.00 0.16 0.79 -0.51 4.44 4.88 1vndA17 PRO 6 HB2 0.01 0.02 0.08 -0.04 2.28 2.35 1vndA17 PRO 6 HB3 0.00 0.06 0.15 -0.04 2.02 2.20 1vndA17 PRO 6 HG2 0.01 -0.01 0.27 -0.04 2.03 2.26 1vndA17 PRO 6 HG3 0.01 0.13 0.13 -0.04 2.03 2.25 1vndA17 PRO 6 HD2 0.01 -0.28 0.32 -0.04 3.68 3.68 1vndA17 PRO 6 HD3 0.01 0.38 0.10 -0.04 3.65 4.10 1vndA17 ASN 7 H 0.00 0.24 0.01 -0.55 8.53 8.23 1vndA17 ASN 7 HA 0.00 0.07 0.47 -0.75 4.76 4.55 1vndA17 ASN 7 HB2 0.00 0.04 0.05 -0.04 2.88 2.93 1vndA17 ASN 7 HB3 0.00 -0.01 -0.03 -0.04 2.79 2.72 1vndA17 ASN 7 HD21 0.00 0.02 0.09 -0.04 7.03 7.10 1vndA17 ASN 7 HD22 0.00 -0.01 0.07 -0.04 7.74 7.77 1vndA17 LYS 8 H 0.01 0.27 -0.10 -0.55 8.42 8.04 1vndA17 LYS 8 HA 0.00 0.17 0.71 -0.75 4.32 4.45 1vndA17 LYS 8 HB2 0.01 0.08 0.17 -0.04 1.87 2.09 1vndA17 LYS 8 HB3 0.01 -0.01 0.13 -0.04 1.79 1.88 1vndA17 LYS 8 HG2 0.00 -0.07 -0.43 -0.04 1.46 0.92 1vndA17 LYS 8 HG3 0.00 0.02 -0.04 -0.04 1.46 1.40 1vndA17 LYS 8 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1vndA17 LYS 8 HD3 0.00 0.16 -0.17 -0.04 1.68 1.63 1vndA17 LYS 8 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 1vndA17 LYS 8 HE3 0.00 0.01 -0.04 -0.04 2.99 2.93 1vndA17 LYS 9 H 0.01 0.05 0.20 -0.55 8.42 8.12 1vndA17 LYS 9 HA 0.01 0.18 0.78 -0.75 4.32 4.53 1vndA17 LYS 9 HB2 0.01 -0.01 0.07 -0.04 1.87 1.90 1vndA17 LYS 9 HB3 0.01 0.01 0.07 -0.04 1.79 1.84 1vndA17 LYS 9 HG2 0.00 0.06 -0.04 -0.04 1.46 1.45 1vndA17 LYS 9 HG3 0.00 -0.06 -0.12 -0.04 1.46 1.25 1vndA17 LYS 9 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.65 1vndA17 LYS 9 HD3 0.00 0.00 0.00 -0.04 1.68 1.65 1vndA17 LYS 9 HE2 0.00 0.01 -0.02 -0.04 2.99 2.95 1vndA17 LYS 9 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1vndA17 ARG 10 H 0.01 0.05 0.20 -0.55 8.46 8.17 1vndA17 ARG 10 HA 0.01 0.13 0.72 -0.75 4.34 4.45 1vndA17 ARG 10 HB2 0.01 0.01 -0.03 -0.04 1.90 1.85 1vndA17 ARG 10 HB3 0.01 -0.05 0.08 -0.04 1.80 1.80 1vndA17 ARG 10 HG2 0.01 -0.05 -0.00 -0.04 1.67 1.60 1vndA17 ARG 10 HG3 0.02 0.21 -0.06 -0.04 1.67 1.80 1vndA17 ARG 10 HD2 0.02 -0.02 0.06 -0.04 3.22 3.24 1vndA17 ARG 10 HD3 0.02 -0.01 0.04 -0.04 3.22 3.23 1vndA17 LYS 11 H 0.02 0.17 0.15 -0.55 8.42 8.21 1vndA17 LYS 11 HA 0.01 0.29 0.79 -0.75 4.32 4.65 1vndA17 LYS 11 HB2 0.01 0.26 0.05 -0.04 1.87 2.15 1vndA17 LYS 11 HB3 0.01 -0.10 0.12 -0.04 1.79 1.78 1vndA17 LYS 11 HG2 0.01 -0.03 -0.07 -0.04 1.46 1.34 1vndA17 LYS 11 HG3 0.01 0.01 -0.07 -0.04 1.46 1.36 1vndA17 LYS 11 HD2 0.01 0.03 -0.11 -0.04 1.69 1.58 1vndA17 LYS 11 HD3 0.01 -0.06 -0.36 -0.04 1.68 1.23 1vndA17 LYS 11 HE2 0.01 0.01 -0.13 -0.04 2.99 2.83 1vndA17 LYS 11 HE3 0.01 0.01 -0.19 -0.04 2.99 2.77 1vndA17 ARG 12 H 0.01 0.12 0.22 -0.55 8.46 8.26 1vndA17 ARG 12 HA 0.02 0.10 0.52 -0.75 4.34 4.22 1vndA17 ARG 12 HB2 0.01 -0.00 0.11 -0.04 1.90 1.98 1vndA17 ARG 12 HB3 0.01 0.07 0.16 -0.04 1.80 2.00 1vndA17 ARG 12 HG2 0.01 -0.09 0.12 -0.04 1.67 1.66 1vndA17 ARG 12 HG3 0.01 0.00 -0.14 -0.04 1.67 1.50 1vndA17 ARG 12 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.13 1vndA17 ARG 12 HD3 0.01 0.19 -0.11 -0.04 3.22 3.27 1vndA17 ARG 13 H 0.01 0.03 0.01 -0.55 8.46 7.96 1vndA17 ARG 13 HA 0.02 0.10 0.69 -0.75 4.34 4.39 1vndA17 ARG 13 HB2 -0.01 0.03 0.09 -0.04 1.90 1.97 1vndA17 ARG 13 HB3 0.00 0.02 0.05 -0.04 1.80 1.83 1vndA17 ARG 13 HG2 -0.00 0.05 0.01 -0.04 1.67 1.69 1vndA17 ARG 13 HG3 0.00 -0.06 0.08 -0.04 1.67 1.65 1vndA17 ARG 13 HD2 -0.00 0.01 -0.06 -0.04 3.22 3.13 1vndA17 ARG 13 HD3 0.00 -0.06 -0.08 -0.04 3.22 3.04 1vndA17 VAL 14 H 0.01 0.15 0.16 -0.55 8.24 8.00 1vndA17 VAL 14 HA 0.06 0.13 0.54 -0.75 4.13 4.10 1vndA17 VAL 14 HB 0.20 -0.00 -0.07 -0.04 2.12 2.21 1vndA17 VAL 14 HG13 0.09 0.03 -0.08 -0.04 0.97 0.97 1vndA17 VAL 14 HG23 0.06 0.01 0.07 -0.04 0.95 1.04 1vndA17 LEU 15 H 0.10 0.29 0.19 -0.55 8.37 8.41 1vndA17 LEU 15 HA -0.03 0.08 0.78 -0.75 4.35 4.43 1vndA17 LEU 15 HB2 0.05 0.05 -0.02 -0.04 1.64 1.68 1vndA17 LEU 15 HB3 0.01 0.04 -0.01 -0.04 1.64 1.65 1vndA17 LEU 15 HG 0.03 0.02 -0.02 -0.04 1.64 1.62 1vndA17 LEU 15 HD13 0.02 0.02 -0.12 -0.04 0.93 0.80 1vndA17 LEU 15 HD23 0.05 -0.01 0.08 -0.04 0.89 0.98 1vndA17 PHE 16 H 0.12 0.18 0.16 -0.55 8.34 8.25 1vndA17 PHE 16 HA 0.00 0.09 0.71 -0.75 4.62 4.67 1vndA17 PHE 16 HB2 0.03 0.04 0.06 -0.04 3.15 3.24 1vndA17 PHE 16 HB3 -0.01 -0.06 0.06 -0.04 3.06 3.01 1vndA17 PHE 16 HD2 -0.03 0.01 -0.27 -0.04 7.28 6.95 1vndA17 PHE 16 HE2 -0.06 0.02 -0.10 -0.04 7.38 7.20 1vndA17 PHE 16 HZ 0.05 -0.01 -0.07 -0.04 7.32 7.25 1vndA17 THR 17 H 0.08 0.07 0.22 -0.55 8.28 8.11 1vndA17 THR 17 HA 0.06 0.27 0.75 -0.75 4.39 4.72 1vndA17 THR 17 HB 0.02 -0.01 0.20 -0.04 4.32 4.50 1vndA17 THR 17 HG23 -0.01 -0.04 0.07 -0.04 1.22 1.21 1vndA17 LYS 18 H 0.02 0.25 0.16 -0.55 8.42 8.29 1vndA17 LYS 18 HA 0.05 0.07 0.38 -0.75 4.32 4.07 1vndA17 LYS 18 HB2 -0.03 0.04 0.07 -0.04 1.87 1.92 1vndA17 LYS 18 HB3 -0.03 0.06 0.15 -0.04 1.79 1.93 1vndA17 LYS 18 HG2 0.02 0.05 0.01 -0.04 1.46 1.50 1vndA17 LYS 18 HG3 0.01 -0.04 0.09 -0.04 1.46 1.47 1vndA17 LYS 18 HD2 -0.00 0.03 0.02 -0.04 1.69 1.70 1vndA17 LYS 18 HD3 -0.02 0.00 0.03 -0.04 1.68 1.65 1vndA17 LYS 18 HE2 -0.03 0.02 0.01 -0.04 2.99 2.96 1vndA17 LYS 18 HE3 -0.05 -0.00 0.02 -0.04 2.99 2.92 1vndA17 ALA 19 H -0.00 0.00 -0.28 -0.55 8.40 7.58 1vndA17 ALA 19 HA 0.05 0.19 0.74 -0.75 4.34 4.57 1vndA17 ALA 19 HB3 -0.02 0.04 0.07 -0.04 1.41 1.45 1vndA17 GLN 20 H -0.04 0.08 -0.03 -0.55 8.47 7.94 1vndA17 GLN 20 HA -0.18 0.13 0.33 -0.75 4.36 3.89 1vndA17 GLN 20 HB2 -0.08 0.01 0.18 -0.04 2.15 2.23 1vndA17 GLN 20 HB3 -0.61 0.06 0.02 -0.04 2.02 1.44 1vndA17 GLN 20 HG2 -0.13 -0.13 0.12 -0.04 2.40 2.22 1vndA17 GLN 20 HG3 -0.34 -0.01 0.11 -0.04 2.39 2.11 1vndA17 GLN 20 HE21 -0.14 -0.11 0.06 -0.04 6.97 6.74 1vndA17 GLN 20 HE22 -0.17 0.45 -0.01 -0.04 7.69 7.92 1vndA17 THR 21 H 0.06 0.43 0.07 -0.55 8.28 8.29 1vndA17 THR 21 HA 0.01 0.08 0.37 -0.75 4.39 4.09 1vndA17 THR 21 HB 0.15 0.01 0.02 -0.04 4.32 4.46 1vndA17 THR 21 HG23 0.13 0.02 -0.03 -0.04 1.22 1.30 1vndA17 TYR 22 H 0.14 0.05 -0.53 -0.55 8.29 7.40 1vndA17 TYR 22 HA 0.01 0.07 0.37 -0.75 4.56 4.26 1vndA17 TYR 22 HB2 -0.00 0.10 0.05 -0.04 3.06 3.17 1vndA17 TYR 22 HB3 -0.02 0.10 -0.02 -0.04 2.98 3.00 1vndA17 TYR 22 HD2 0.00 0.00 0.00 -0.04 7.15 7.11 1vndA17 TYR 22 HE2 0.01 -0.00 -0.02 -0.04 6.85 6.80 1vndA17 GLU 23 H 0.01 0.36 -0.16 -0.55 8.60 8.26 1vndA17 GLU 23 HA -0.22 0.06 0.43 -0.75 4.29 3.80 1vndA17 GLU 23 HB2 -0.09 0.07 0.10 -0.04 2.09 2.13 1vndA17 GLU 23 HB3 -0.07 -0.02 0.00 -0.04 1.99 1.86 1vndA17 GLU 23 HG2 0.06 0.12 0.07 -0.04 2.34 2.55 1vndA17 GLU 23 HG3 -0.02 -0.00 0.00 -0.04 2.34 2.28 1vndA17 LEU 24 H -0.22 0.35 -0.14 -0.55 8.37 7.82 1vndA17 LEU 24 HA -0.16 0.07 0.43 -0.75 4.35 3.93 1vndA17 LEU 24 HB2 -0.78 0.02 0.08 -0.04 1.64 0.92 1vndA17 LEU 24 HB3 -2.30 0.01 -0.03 -0.04 1.64 -0.72 1vndA17 LEU 24 HG -0.41 0.14 0.08 -0.04 1.64 1.41 1vndA17 LEU 24 HD13 -0.91 -0.03 -0.09 -0.04 0.93 -0.14 1vndA17 LEU 24 HD23 -0.27 -0.01 -0.04 -0.04 0.89 0.52 1vndA17 GLU 25 H -0.11 0.36 -0.14 -0.55 8.60 8.17 1vndA17 GLU 25 HA 0.24 0.07 0.53 -0.75 4.29 4.37 1vndA17 GLU 25 HB2 0.05 0.14 0.13 -0.04 2.09 2.38 1vndA17 GLU 25 HB3 0.12 -0.03 -0.01 -0.04 1.99 2.03 1vndA17 GLU 25 HG2 0.16 -0.09 0.03 -0.04 2.34 2.41 1vndA17 GLU 25 HG3 0.13 0.05 0.06 -0.04 2.34 2.54 1vndA17 ARG 26 H -0.08 0.36 -0.21 -0.55 8.46 7.98 1vndA17 ARG 26 HA -0.01 0.06 0.45 -0.75 4.34 4.08 1vndA17 ARG 26 HB2 -0.16 -0.05 0.09 -0.04 1.90 1.74 1vndA17 ARG 26 HB3 -0.32 0.16 0.14 -0.04 1.80 1.75 1vndA17 ARG 26 HG2 -0.20 0.10 0.11 -0.04 1.67 1.64 1vndA17 ARG 26 HG3 -0.15 -0.03 -0.18 -0.04 1.67 1.27 1vndA17 ARG 26 HD2 -0.95 0.02 -0.20 -0.04 3.22 2.04 1vndA17 ARG 26 HD3 -0.30 -0.04 -0.05 -0.04 3.22 2.79 1vndA17 ARG 27 H 0.04 0.34 -0.17 -0.55 8.46 8.12 1vndA17 ARG 27 HA 0.04 0.06 0.69 -0.75 4.34 4.37 1vndA17 ARG 27 HB2 0.25 0.11 0.04 -0.04 1.90 2.26 1vndA17 ARG 27 HB3 0.11 -0.01 -0.11 -0.04 1.80 1.75 1vndA17 ARG 27 HG2 0.01 0.12 0.03 -0.04 1.67 1.79 1vndA17 ARG 27 HG3 -0.04 -0.04 -0.05 -0.04 1.67 1.50 1vndA17 ARG 27 HD2 -0.04 -0.03 -0.03 -0.04 3.22 3.08 1vndA17 ARG 27 HD3 -0.03 0.01 -0.04 -0.04 3.22 3.12 1vndA17 PHE 28 H 0.32 0.18 -0.34 -0.55 8.34 7.95 1vndA17 PHE 28 HA 0.32 0.25 0.42 -0.75 4.62 4.85 1vndA17 PHE 28 HB2 0.22 0.14 0.17 -0.04 3.15 3.64 1vndA17 PHE 28 HB3 0.18 0.00 0.13 -0.04 3.06 3.33 1vndA17 PHE 28 HD2 0.17 0.01 -0.03 -0.04 7.28 7.39 1vndA17 PHE 28 HE2 0.10 -0.05 -0.08 -0.04 7.38 7.31 1vndA17 PHE 28 HZ 0.05 -0.02 -0.12 -0.04 7.32 7.18 1vndA17 ARG 29 H 0.12 0.26 -0.23 -0.55 8.46 8.05 1vndA17 ARG 29 HA -0.05 0.08 0.57 -0.75 4.34 4.18 1vndA17 ARG 29 HB2 0.05 0.05 0.04 -0.04 1.90 1.99 1vndA17 ARG 29 HB3 0.03 -0.04 0.05 -0.04 1.80 1.79 1vndA17 ARG 29 HG2 0.14 0.08 0.02 -0.04 1.67 1.87 1vndA17 ARG 29 HG3 0.08 -0.05 0.01 -0.04 1.67 1.67 1vndA17 ARG 29 HD2 0.06 -0.01 0.03 -0.04 3.22 3.26 1vndA17 ARG 29 HD3 0.15 0.03 -0.10 -0.04 3.22 3.26 1vndA17 GLN 30 H -0.00 0.21 -0.34 -0.55 8.47 7.79 1vndA17 GLN 30 HA -0.03 0.06 0.63 -0.75 4.36 4.26 1vndA17 GLN 30 HB2 -0.01 -0.01 0.03 -0.04 2.15 2.12 1vndA17 GLN 30 HB3 -0.01 0.13 0.12 -0.04 2.02 2.21 1vndA17 GLN 30 HG2 -0.02 -0.03 0.01 -0.04 2.40 2.31 1vndA17 GLN 30 HG3 -0.03 -0.02 -0.13 -0.04 2.39 2.17 1vndA17 GLN 30 HE21 -0.04 -0.02 0.06 -0.04 6.97 6.93 1vndA17 GLN 30 HE22 -0.03 -0.03 0.05 -0.04 7.69 7.64 1vndA17 GLN 31 H -0.06 0.53 0.02 -0.55 8.47 8.42 1vndA17 GLN 31 HA -0.06 0.03 0.66 -0.75 4.36 4.23 1vndA17 GLN 31 HB2 -0.08 -0.10 0.03 -0.04 2.15 1.97 1vndA17 GLN 31 HB3 -0.06 0.08 -0.28 -0.04 2.02 1.72 1vndA17 GLN 31 HG2 -0.01 0.06 -0.08 -0.04 2.40 2.33 1vndA17 GLN 31 HG3 -0.01 -0.01 -0.35 -0.04 2.39 1.98 1vndA17 GLN 31 HE21 -0.06 0.03 -0.09 -0.04 6.97 6.81 1vndA17 GLN 31 HE22 -0.07 -0.06 -0.03 -0.04 7.69 7.49 1vndA17 ARG 32 H 0.01 -0.05 0.19 -0.55 8.46 8.06 1vndA17 ARG 32 HA 0.26 0.22 0.81 -0.75 4.34 4.87 1vndA17 ARG 32 HB2 0.19 -0.06 0.02 -0.04 1.90 2.01 1vndA17 ARG 32 HB3 0.23 0.06 0.07 -0.04 1.80 2.12 1vndA17 ARG 32 HG2 -0.01 -0.06 -0.04 -0.04 1.67 1.52 1vndA17 ARG 32 HG3 0.06 0.00 0.01 -0.04 1.67 1.70 1vndA17 ARG 32 HD2 0.10 -0.02 0.01 -0.04 3.22 3.27 1vndA17 ARG 32 HD3 -0.37 0.17 -0.13 -0.04 3.22 2.84 1vndA17 TYR 33 H 0.05 -0.11 0.13 -0.55 8.29 7.82 1vndA17 TYR 33 HA -0.02 -0.01 0.40 -0.75 4.56 4.18 1vndA17 TYR 33 HB2 0.01 0.03 0.04 -0.04 3.06 3.10 1vndA17 TYR 33 HB3 0.03 0.01 -0.24 -0.04 2.98 2.74 1vndA17 TYR 33 HD2 -0.00 -0.02 -0.07 -0.04 7.15 7.02 1vndA17 TYR 33 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.78 1vndA17 LEU 34 H 0.06 0.35 0.11 -0.55 8.37 8.34 1vndA17 LEU 34 HA -0.07 0.03 0.69 -0.75 4.35 4.24 1vndA17 LEU 34 HB2 -0.13 -0.06 -0.13 -0.04 1.64 1.28 1vndA17 LEU 34 HB3 -0.13 0.09 -0.05 -0.04 1.64 1.50 1vndA17 LEU 34 HG -0.33 0.04 -0.17 -0.04 1.64 1.13 1vndA17 LEU 34 HD13 -0.56 0.03 -0.39 -0.04 0.93 -0.03 1vndA17 LEU 34 HD23 -0.51 -0.01 -0.07 -0.04 0.89 0.26 1vndA17 SER 35 H -0.02 0.14 0.09 -0.55 8.46 8.13 1vndA17 SER 35 HA 0.05 0.17 0.51 -0.75 4.49 4.47 1vndA17 SER 35 HB2 0.03 -0.01 0.13 -0.04 3.95 4.06 1vndA17 SER 35 HB3 0.08 0.08 0.05 -0.04 3.93 4.09 1vndA17 ALA 36 H 0.02 0.20 0.16 -0.55 8.40 8.23 1vndA17 ALA 36 HA 0.01 -0.00 0.32 -0.75 4.34 3.91 1vndA17 ALA 36 HB3 0.01 0.05 0.12 -0.04 1.41 1.55 1vndA17 PRO 37 HA 0.01 0.12 0.52 -0.51 4.44 4.58 1vndA17 PRO 37 HB2 -0.04 0.03 -0.02 -0.04 2.28 2.22 1vndA17 PRO 37 HB3 -0.03 0.08 0.08 -0.04 2.02 2.10 1vndA17 PRO 37 HG2 -0.01 0.08 0.02 -0.04 2.03 2.08 1vndA17 PRO 37 HG3 -0.01 0.07 0.02 -0.04 2.03 2.08 1vndA17 PRO 37 HD2 -0.01 0.06 -0.09 -0.04 3.68 3.60 1vndA17 PRO 37 HD3 0.00 0.09 0.08 -0.04 3.65 3.78 1vndA17 GLU 38 H -0.02 0.27 -0.13 -0.55 8.60 8.17 1vndA17 GLU 38 HA -0.03 0.15 0.76 -0.75 4.29 4.42 1vndA17 GLU 38 HB2 -0.06 0.05 0.02 -0.04 2.09 2.06 1vndA17 GLU 38 HB3 -0.07 0.05 0.01 -0.04 1.99 1.93 1vndA17 GLU 38 HG2 -0.05 -0.05 -0.01 -0.04 2.34 2.18 1vndA17 GLU 38 HG3 -0.05 0.04 0.07 -0.04 2.34 2.36 1vndA17 ARG 39 H -0.01 0.47 0.01 -0.55 8.46 8.37 1vndA17 ARG 39 HA -0.06 0.14 0.43 -0.75 4.34 4.11 1vndA17 ARG 39 HB2 -0.05 0.20 -0.23 -0.04 1.90 1.78 1vndA17 ARG 39 HB3 -0.00 -0.09 -0.15 -0.04 1.80 1.52 1vndA17 ARG 39 HG2 0.01 -0.08 -0.22 -0.04 1.67 1.33 1vndA17 ARG 39 HG3 -0.05 0.03 -0.06 -0.04 1.67 1.54 1vndA17 ARG 39 HD2 0.02 -0.06 -0.05 -0.04 3.22 3.09 1vndA17 ARG 39 HD3 0.05 -0.05 -0.07 -0.04 3.22 3.12 1vndA17 GLU 40 H 0.02 0.35 -0.03 -0.55 8.60 8.40 1vndA17 GLU 40 HA 0.01 0.07 0.47 -0.75 4.29 4.08 1vndA17 GLU 40 HB2 0.03 0.17 0.08 -0.04 2.09 2.33 1vndA17 GLU 40 HB3 0.02 -0.00 0.08 -0.04 1.99 2.04 1vndA17 GLU 40 HG2 0.02 -0.04 0.15 -0.04 2.34 2.42 1vndA17 GLU 40 HG3 0.02 0.01 0.07 -0.04 2.34 2.40 1vndA17 HIS 41 H 0.11 0.13 -0.45 -0.55 8.41 7.65 1vndA17 HIS 41 HA -0.02 0.11 0.51 -0.75 4.63 4.47 1vndA17 HIS 41 HB2 -0.02 0.14 0.06 -0.04 3.26 3.41 1vndA17 HIS 41 HB3 -0.03 0.05 0.01 -0.04 3.20 3.19 1vndA17 HIS 41 HD2 -0.02 0.01 -0.14 -0.04 6.97 6.77 1vndA17 HIS 41 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.70 1vndA17 LEU 42 H 0.05 0.19 -0.45 -0.55 8.37 7.62 1vndA17 LEU 42 HA 0.00 0.10 0.55 -0.75 4.35 4.25 1vndA17 LEU 42 HB2 0.00 0.15 0.11 -0.04 1.64 1.86 1vndA17 LEU 42 HB3 -0.02 0.12 0.10 -0.04 1.64 1.79 1vndA17 LEU 42 HG -0.04 0.05 -0.03 -0.04 1.64 1.58 1vndA17 LEU 42 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.67 1vndA17 LEU 42 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 1vndA17 ALA 43 H -0.02 0.17 -0.41 -0.55 8.40 7.60 1vndA17 ALA 43 HA -0.05 0.03 0.43 -0.75 4.34 3.99 1vndA17 ALA 43 HB3 -0.01 0.06 -0.11 -0.04 1.41 1.31 1vndA17 SER 44 H -0.07 0.23 -0.27 -0.55 8.46 7.80 1vndA17 SER 44 HA -0.07 0.12 0.68 -0.75 4.49 4.47 1vndA17 SER 44 HB2 -0.17 0.04 0.10 -0.04 3.95 3.87 1vndA17 SER 44 HB3 -0.11 -0.00 0.05 -0.04 3.93 3.83 1vndA17 LEU 45 H -0.11 0.16 -0.33 -0.55 8.37 7.54 1vndA17 LEU 45 HA -0.10 0.08 0.51 -0.75 4.35 4.09 1vndA17 LEU 45 HB2 -0.13 0.14 0.16 -0.04 1.64 1.76 1vndA17 LEU 45 HB3 -0.05 -0.02 0.14 -0.04 1.64 1.67 1vndA17 LEU 45 HG 0.01 -0.02 0.00 -0.04 1.64 1.59 1vndA17 LEU 45 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 1vndA17 LEU 45 HD23 -0.03 -0.01 0.05 -0.04 0.89 0.86 1vndA17 ILE 46 H -0.07 0.18 -0.28 -0.55 8.25 7.54 1vndA17 ILE 46 HA -0.06 0.14 0.63 -0.75 4.18 4.13 1vndA17 ILE 46 HB -0.07 0.05 -0.00 -0.04 1.89 1.83 1vndA17 ILE 46 HG12 -0.10 0.07 0.02 -0.04 1.49 1.44 1vndA17 ILE 46 HG13 -0.17 -0.03 -0.37 -0.04 1.21 0.60 1vndA17 ILE 46 HG23 -0.09 -0.02 -0.08 -0.04 0.93 0.70 1vndA17 ILE 46 HD13 -0.17 -0.03 -0.07 -0.04 0.88 0.56 1vndA17 ARG 47 H -0.07 0.08 -0.34 -0.55 8.46 7.57 1vndA17 ARG 47 HA -0.06 0.11 0.31 -0.75 4.34 3.95 1vndA17 ARG 47 HB2 -0.05 0.02 -0.32 -0.04 1.90 1.51 1vndA17 ARG 47 HB3 -0.07 0.12 0.35 -0.04 1.80 2.17 1vndA17 ARG 47 HG2 -0.04 -0.03 0.02 -0.04 1.67 1.58 1vndA17 ARG 47 HG3 -0.04 -0.05 0.04 -0.04 1.67 1.58 1vndA17 ARG 47 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.08 1vndA17 ARG 47 HD3 -0.04 0.05 -0.01 -0.04 3.22 3.18 1vndA17 LEU 48 H -0.07 0.58 0.26 -0.55 8.37 8.60 1vndA17 LEU 48 HA -0.05 0.13 0.54 -0.75 4.35 4.22 1vndA17 LEU 48 HB2 -0.09 -0.01 -0.02 -0.04 1.64 1.47 1vndA17 LEU 48 HB3 -0.05 -0.18 0.18 -0.04 1.64 1.54 1vndA17 LEU 48 HG -0.24 0.08 -0.44 -0.04 1.64 1.00 1vndA17 LEU 48 HD13 -0.50 -0.02 -0.09 -0.04 0.93 0.28 1vndA17 LEU 48 HD23 -0.17 0.02 0.08 -0.04 0.89 0.78 1vndA17 THR 49 H 0.01 0.10 0.18 -0.55 8.28 8.02 1vndA17 THR 49 HA 0.01 0.27 0.72 -0.75 4.39 4.63 1vndA17 THR 49 HB 0.02 0.12 0.08 -0.04 4.32 4.50 1vndA17 THR 49 HG23 0.03 -0.04 0.07 -0.04 1.22 1.24 1vndA17 PRO 50 HA 0.03 0.10 0.43 -0.51 4.44 4.49 1vndA17 PRO 50 HB2 0.03 0.03 0.06 -0.04 2.28 2.36 1vndA17 PRO 50 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 1vndA17 PRO 50 HG2 0.01 0.08 0.09 -0.04 2.03 2.18 1vndA17 PRO 50 HG3 0.01 0.05 0.08 -0.04 2.03 2.14 1vndA17 PRO 50 HD2 0.01 0.11 0.26 -0.04 3.68 4.03 1vndA17 PRO 50 HD3 0.00 0.30 0.19 -0.04 3.65 4.10 1vndA17 THR 51 H 0.05 0.10 -0.24 -0.55 8.28 7.64 1vndA17 THR 51 HA 0.06 0.15 0.54 -0.75 4.39 4.39 1vndA17 THR 51 HB 0.05 0.01 0.03 -0.04 4.32 4.37 1vndA17 THR 51 HG23 0.03 0.02 -0.01 -0.04 1.22 1.22 1vndA17 GLN 52 H 0.08 0.11 -0.10 -0.55 8.47 8.02 1vndA17 GLN 52 HA 0.14 0.17 0.58 -0.75 4.36 4.50 1vndA17 GLN 52 HB2 0.19 0.07 0.07 -0.04 2.15 2.44 1vndA17 GLN 52 HB3 0.11 -0.01 0.07 -0.04 2.02 2.15 1vndA17 GLN 52 HG2 0.08 0.03 0.15 -0.04 2.40 2.62 1vndA17 GLN 52 HG3 0.14 0.06 -0.13 -0.04 2.39 2.42 1vndA17 GLN 52 HE21 0.28 0.03 -0.01 -0.04 6.97 7.22 1vndA17 GLN 52 HE22 0.17 0.05 0.01 -0.04 7.69 7.88 1vndA17 VAL 53 H 0.11 0.29 -0.07 -0.55 8.24 8.02 1vndA17 VAL 53 HA 0.23 0.10 0.54 -0.75 4.13 4.23 1vndA17 VAL 53 HB 0.05 0.00 0.02 -0.04 2.12 2.15 1vndA17 VAL 53 HG13 0.06 0.03 0.01 -0.04 0.97 1.03 1vndA17 VAL 53 HG23 0.14 0.02 -0.09 -0.04 0.95 0.97 1vndA17 LYS 54 H 0.14 0.28 -0.24 -0.55 8.42 8.04 1vndA17 LYS 54 HA 0.18 0.07 0.43 -0.75 4.32 4.25 1vndA17 LYS 54 HB2 0.09 0.09 0.17 -0.04 1.87 2.18 1vndA17 LYS 54 HB3 0.10 0.01 0.19 -0.04 1.79 2.04 1vndA17 LYS 54 HG2 0.07 -0.02 0.02 -0.04 1.46 1.49 1vndA17 LYS 54 HG3 0.09 0.02 -0.18 -0.04 1.46 1.35 1vndA17 LYS 54 HD2 0.06 -0.02 0.03 -0.04 1.69 1.72 1vndA17 LYS 54 HD3 0.05 -0.00 -0.01 -0.04 1.68 1.68 1vndA17 LYS 54 HE2 0.10 -0.01 -0.06 -0.04 2.99 2.98 1vndA17 LYS 54 HE3 0.12 -0.00 0.08 -0.04 2.99 3.15 1vndA17 ILE 55 H 0.16 0.35 -0.21 -0.55 8.25 8.00 1vndA17 ILE 55 HA 0.12 0.06 0.58 -0.75 4.18 4.19 1vndA17 ILE 55 HB 0.06 -0.01 0.14 -0.04 1.89 2.05 1vndA17 ILE 55 HG12 0.07 -0.02 -0.07 -0.04 1.49 1.43 1vndA17 ILE 55 HG13 0.09 0.19 0.11 -0.04 1.21 1.55 1vndA17 ILE 55 HG23 0.10 0.01 -0.00 -0.04 0.93 0.99 1vndA17 ILE 55 HD13 0.05 -0.01 0.01 -0.04 0.88 0.89 1vndA17 TRP 56 H 0.36 0.26 -0.40 -0.55 7.97 7.64 1vndA17 TRP 56 HA 0.02 0.08 0.68 -0.75 4.62 4.65 1vndA17 TRP 56 HB2 0.07 0.13 0.15 -0.04 3.23 3.53 1vndA17 TRP 56 HB3 0.02 0.09 0.11 -0.04 3.23 3.41 1vndA17 TRP 56 HD1 0.04 -0.00 -0.00 -0.04 7.22 7.21 1vndA17 TRP 56 HE1 -0.06 -0.02 -0.03 -0.04 10.20 10.06 1vndA17 TRP 56 HE3 -1.33 0.06 -0.38 -0.04 7.59 5.90 1vndA17 TRP 56 HZ2 -0.33 -0.01 -0.06 -0.04 7.44 6.99 1vndA17 TRP 56 HZ3 -1.16 0.09 -0.07 -0.04 7.13 5.94 1vndA17 TRP 56 HH2 -0.64 0.01 -0.17 -0.04 7.19 6.35 1vndA17 PHE 57 H 0.52 0.38 -0.07 -0.55 8.34 8.62 1vndA17 PHE 57 HA 0.28 0.08 0.53 -0.75 4.62 4.76 1vndA17 PHE 57 HB2 0.22 0.07 0.15 -0.04 3.15 3.56 1vndA17 PHE 57 HB3 0.23 0.07 0.10 -0.04 3.06 3.42 1vndA17 PHE 57 HD2 0.33 0.13 0.09 -0.04 7.28 7.79 1vndA17 PHE 57 HE2 0.15 0.00 -0.07 -0.04 7.38 7.43 1vndA17 PHE 57 HZ 0.07 0.02 0.02 -0.04 7.32 7.39 1vndA17 GLN 58 H 0.21 0.13 -0.25 -0.55 8.47 8.01 1vndA17 GLN 58 HA 0.14 0.10 0.58 -0.75 4.36 4.43 1vndA17 GLN 58 HB2 0.12 0.14 0.12 -0.04 2.15 2.49 1vndA17 GLN 58 HB3 0.08 0.01 0.09 -0.04 2.02 2.16 1vndA17 GLN 58 HG2 0.06 0.02 -0.09 -0.04 2.40 2.34 1vndA17 GLN 58 HG3 0.07 -0.01 0.04 -0.04 2.39 2.45 1vndA17 GLN 58 HE21 0.07 0.02 -0.05 -0.04 6.97 6.97 1vndA17 GLN 58 HE22 0.05 -0.04 -0.04 -0.04 7.69 7.61 1vndA17 ASN 59 H -0.01 0.22 -0.25 -0.55 8.53 7.95 1vndA17 ASN 59 HA -0.04 0.12 0.51 -0.75 4.76 4.59 1vndA17 ASN 59 HB2 -0.16 0.09 0.12 -0.04 2.88 2.89 1vndA17 ASN 59 HB3 -0.18 -0.03 0.04 -0.04 2.79 2.59 1vndA17 ASN 59 HD21 -0.09 -0.02 0.03 -0.04 7.03 6.91 1vndA17 ASN 59 HD22 -0.04 -0.07 0.02 -0.04 7.74 7.62 1vndA17 HIS 60 H -0.16 0.23 -0.17 -0.55 8.41 7.77 1vndA17 HIS 60 HA -0.47 0.07 0.50 -0.75 4.63 3.98 1vndA17 HIS 60 HB2 -0.90 0.11 0.14 -0.04 3.26 2.58 1vndA17 HIS 60 HB3 -1.65 -0.03 0.01 -0.04 3.20 1.49 1vndA17 HIS 60 HD2 -1.00 -0.02 0.00 -0.04 6.97 5.91 1vndA17 HIS 60 HE1 -1.14 -0.05 -0.01 -0.04 7.75 6.51 1vndA17 ARG 61 H 0.10 0.21 -0.46 -0.55 8.46 7.76 1vndA17 ARG 61 HA 0.31 0.03 0.41 -0.75 4.34 4.34 1vndA17 ARG 61 HB2 0.09 -0.07 0.17 -0.04 1.90 2.06 1vndA17 ARG 61 HB3 0.31 0.04 0.09 -0.04 1.80 2.20 1vndA17 ARG 61 HG2 0.20 0.29 0.13 -0.04 1.67 2.25 1vndA17 ARG 61 HG3 0.13 0.10 -0.01 -0.04 1.67 1.85 1vndA17 ARG 61 HD2 0.11 -0.07 0.06 -0.04 3.22 3.29 1vndA17 ARG 61 HD3 0.10 -0.01 0.09 -0.04 3.22 3.36 1vndA17 TYR 62 H 0.03 0.35 -0.39 -0.55 8.29 7.73 1vndA17 TYR 62 HA -0.05 0.16 0.72 -0.75 4.56 4.64 1vndA17 TYR 62 HB2 -0.20 0.05 -0.02 -0.04 3.06 2.85 1vndA17 TYR 62 HB3 -0.34 0.09 0.21 -0.04 2.98 2.90 1vndA17 TYR 62 HD2 -0.09 0.00 -0.14 -0.04 7.15 6.88 1vndA17 TYR 62 HE2 -0.01 0.08 0.06 -0.04 6.85 6.94 1vndA17 LYS 63 H -0.05 0.16 -0.21 -0.55 8.42 7.77 1vndA17 LYS 63 HA 0.05 0.00 0.28 -0.75 4.32 3.90 1vndA17 LYS 63 HB2 0.06 -0.03 0.07 -0.04 1.87 1.93 1vndA17 LYS 63 HB3 -0.03 0.01 -0.06 -0.04 1.79 1.67 1vndA17 LYS 63 HG2 0.06 0.18 -0.53 -0.04 1.46 1.13 1vndA17 LYS 63 HG3 0.24 -0.02 -0.08 -0.04 1.46 1.56 1vndA17 LYS 63 HD2 -0.02 0.03 -0.18 -0.04 1.69 1.48 1vndA17 LYS 63 HD3 0.12 -0.04 -0.39 -0.04 1.68 1.32 1vndA17 LYS 63 HE2 0.08 -0.03 -0.09 -0.04 2.99 2.91 1vndA17 LYS 63 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 1vndA17 THR 64 H 0.08 0.12 -0.13 -0.55 8.28 7.80 1vndA17 THR 64 HA 0.07 0.22 0.01 -0.75 4.39 3.94 1vndA17 THR 64 HB -0.12 0.02 0.09 -0.04 4.32 4.26 1vndA17 THR 64 HG23 -0.07 -0.02 -0.06 -0.04 1.22 1.03 1vndA17 LYS 65 H 0.14 0.09 -0.21 -0.55 8.42 7.89 1vndA17 LYS 65 HA 0.10 0.11 0.49 -0.75 4.32 4.26 1vndA17 LYS 65 HB2 0.10 0.00 0.04 -0.04 1.87 1.97 1vndA17 LYS 65 HB3 0.09 -0.01 0.15 -0.04 1.79 1.98 1vndA17 LYS 65 HG2 0.20 -0.04 -0.03 -0.04 1.46 1.56 1vndA17 LYS 65 HG3 0.16 0.02 -0.01 -0.04 1.46 1.59 1vndA17 LYS 65 HD2 0.12 -0.01 -0.02 -0.04 1.69 1.73 1vndA17 LYS 65 HD3 0.11 0.04 -0.18 -0.04 1.68 1.60 1vndA17 LYS 65 HE2 0.29 0.02 -0.06 -0.04 2.99 3.20 1vndA17 LYS 65 HE3 0.29 0.01 -0.05 -0.04 2.99 3.20 1vndA17 ARG 66 H 0.17 0.44 -0.42 -0.55 8.46 8.09 1vndA17 ARG 66 HA 0.02 0.03 0.65 -0.75 4.34 4.29 1vndA17 ARG 66 HB2 0.06 0.02 -0.20 -0.04 1.90 1.73 1vndA17 ARG 66 HB3 0.07 0.12 -0.11 -0.04 1.80 1.84 1vndA17 ARG 66 HG2 -0.03 -0.24 -0.19 -0.04 1.67 1.17 1vndA17 ARG 66 HG3 0.01 -0.00 0.04 -0.04 1.67 1.67 1vndA17 ARG 66 HD2 0.02 0.01 -0.18 -0.04 3.22 3.03 1vndA17 ARG 66 HD3 0.00 0.06 -0.02 -0.04 3.22 3.22 1vndA17 ALA 67 H -0.04 0.05 0.11 -0.55 8.40 7.97 1vndA17 ALA 67 HA -0.22 0.23 0.69 -0.75 4.34 4.28 1vndA17 ALA 67 HB3 -0.07 0.00 0.03 -0.04 1.41 1.34 1vndA17 GLN 68 H -0.07 0.03 0.02 -0.55 8.47 7.91 1vndA17 GLN 68 HA -0.09 0.12 0.65 -0.75 4.36 4.28 1vndA17 GLN 68 HB2 -0.04 0.01 0.10 -0.04 2.15 2.19 1vndA17 GLN 68 HB3 -0.04 0.02 0.06 -0.04 2.02 2.02 1vndA17 GLN 68 HG2 -0.03 -0.06 0.12 -0.04 2.40 2.39 1vndA17 GLN 68 HG3 -0.02 0.04 0.16 -0.04 2.39 2.52 1vndA17 GLN 68 HE21 -0.02 -0.01 0.04 -0.04 6.97 6.94 1vndA17 GLN 68 HE22 -0.01 0.01 0.03 -0.04 7.69 7.68 1vndA17 ASN 69 H -0.16 0.51 -0.24 -0.55 8.53 8.10 1vndA17 ASN 69 HA -0.03 0.10 0.58 -0.75 4.76 4.66 1vndA17 ASN 69 HB2 -0.06 -0.06 -0.50 -0.04 2.88 2.22 1vndA17 ASN 69 HB3 -0.26 0.11 -0.08 -0.04 2.79 2.52 1vndA17 ASN 69 HD21 0.20 -0.19 -0.25 -0.04 7.03 6.75 1vndA17 ASN 69 HD22 0.14 0.02 -0.19 -0.04 7.74 7.67 1vndA17 GLU 70 H -0.05 0.11 -0.10 -0.55 8.60 8.02 1vndA17 GLU 70 HA -0.05 0.08 0.36 -0.75 4.29 3.92 1vndA17 GLU 70 HB2 -0.02 0.02 0.02 -0.04 2.09 2.07 1vndA17 GLU 70 HB3 -0.03 0.00 0.08 -0.04 1.99 1.99 1vndA17 GLU 70 HG2 -0.02 0.03 0.03 -0.04 2.34 2.34 1vndA17 GLU 70 HG3 -0.02 0.02 0.07 -0.04 2.34 2.38 1vndA17 LYS 71 H -0.01 0.16 0.06 -0.55 8.42 8.08 1vndA17 LYS 71 HA -0.01 0.10 0.82 -0.75 4.32 4.47 1vndA17 LYS 71 HB2 -0.05 0.02 0.09 -0.04 1.87 1.89 1vndA17 LYS 71 HB3 -0.11 -0.01 -0.01 -0.04 1.79 1.62 1vndA17 LYS 71 HG2 -0.04 0.03 -0.01 -0.04 1.46 1.40 1vndA17 LYS 71 HG3 -0.03 -0.04 -0.09 -0.04 1.46 1.26 1vndA17 LYS 71 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 1vndA17 LYS 71 HD3 -0.08 -0.03 -0.02 -0.04 1.68 1.50 1vndA17 LYS 71 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.90 1vndA17 LYS 71 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.93 1vndA17 GLY 72 H 0.04 0.10 -0.03 -0.55 8.43 7.99 1vndA17 GLY 72 HA2 0.06 0.09 0.21 -0.51 4.01 3.86 1vndA17 GLY 72 HA3 0.07 0.18 0.65 -0.51 4.01 4.40 1vndA17 TYR 73 H 0.22 0.23 -0.25 -0.55 8.29 7.95 1vndA17 TYR 73 HA 0.17 0.16 0.35 -0.75 4.56 4.48 1vndA17 TYR 73 HB2 0.03 0.08 0.02 -0.04 3.06 3.15 1vndA17 TYR 73 HB3 0.02 0.01 0.01 -0.04 2.98 2.98 1vndA17 TYR 73 HD2 0.02 -0.06 -0.07 -0.04 7.15 7.00 1vndA17 TYR 73 HE2 -0.00 -0.04 0.02 -0.04 6.85 6.78 1vndA17 GLU 74 H 0.13 -0.05 -0.39 -0.55 8.60 7.75 1vndA17 GLU 74 HA -0.08 0.22 0.68 -0.75 4.29 4.36 1vndA17 GLU 74 HB2 0.02 -0.06 0.07 -0.04 2.09 2.08 1vndA17 GLU 74 HB3 -0.01 0.02 0.12 -0.04 1.99 2.09 1vndA17 GLU 74 HG2 0.06 0.00 -0.01 -0.04 2.34 2.35 1vndA17 GLU 74 HG3 0.19 0.08 -0.24 -0.04 2.34 2.32 1vndA17 GLY 75 H 0.01 0.34 -0.41 -0.55 8.43 7.82 1vndA17 GLY 75 HA2 0.03 0.07 0.30 -0.51 4.01 3.89 1vndA17 GLY 75 HA3 -0.01 0.07 0.64 -0.51 4.01 4.20 1vndA17 HIS 76 H 0.10 0.29 -0.08 -0.55 8.41 8.18 1vndA17 HIS 76 HA 0.06 0.05 0.39 -0.75 4.63 4.37 1vndA17 HIS 76 HB2 0.05 0.10 -0.05 -0.04 3.26 3.32 1vndA17 HIS 76 HB3 0.03 -0.00 0.11 -0.04 3.20 3.29 1vndA17 HIS 76 HD2 0.04 0.04 0.02 -0.04 6.97 7.02 1vndA17 HIS 76 HE1 0.02 -0.01 -0.05 -0.04 7.75 7.66 1vndA17 PRO 77 HA 0.00 0.17 0.35 -0.51 4.44 4.45 1vndA17 PRO 77 HB2 -0.06 -0.00 0.07 -0.04 2.28 2.25 1vndA17 PRO 77 HB3 -0.02 0.08 0.07 -0.04 2.02 2.10 1vndA17 PRO 77 HG2 -0.01 0.05 0.11 -0.04 2.03 2.14 1vndA17 PRO 77 HG3 0.00 0.16 -0.04 -0.04 2.03 2.11 1vndA17 PRO 77 HD2 -0.11 0.06 0.03 -0.04 3.68 3.62 1vndA17 PRO 77 HD3 0.01 0.09 -0.39 -0.04 3.65 3.32