============================================================================= 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 4.467 -4.916 8.769 -99.200 -91.000 TRP 8 1.040 5.663 1.244 4.607 -99.200 -91.000 TRP6 8 1.020 7.210 0.516 6.360 -99.200 -91.000 PHE 37 1.000 12.714 -5.381 6.915 -99.200 -91.000 TYR 54 0.840 -7.095 -1.304 7.648 -99.200 -91.000 TRP 56 1.040 -5.160 6.742 3.340 -99.200 -91.000 TRP6 56 1.020 -4.744 7.968 5.406 -99.200 -91.000 PHE 85 1.000 -0.022 1.464 -2.463 -99.200 -91.000 HIS 92 0.900 -8.374 -7.147 9.304 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmvA17 GLY 1 HA2 -0.04 -0.53 0.38 -0.51 4.01 3.31 2jmvA17 GLY 1 HA3 -0.07 0.15 0.07 -0.51 4.01 3.65 2jmvA17 SER 2 H 0.07 -0.44 0.32 -0.55 8.46 7.86 2jmvA17 SER 2 HA 0.01 0.41 0.82 -0.75 4.49 4.98 2jmvA17 SER 2 HB2 0.02 0.07 -0.16 -0.04 3.95 3.84 2jmvA17 SER 2 HB3 0.32 -0.21 0.16 -0.04 3.93 4.15 2jmvA17 GLY 3 H 0.18 0.08 0.20 -0.55 8.43 8.35 2jmvA17 GLY 3 HA2 0.06 0.26 0.54 -0.51 4.01 4.36 2jmvA17 GLY 3 HA3 0.08 0.18 0.29 -0.51 4.01 4.05 2jmvA17 PRO 4 HA 0.07 0.04 0.57 -0.51 4.44 4.61 2jmvA17 PRO 4 HB2 0.05 0.33 0.32 -0.04 2.28 2.94 2jmvA17 PRO 4 HB3 0.04 -0.01 0.18 -0.04 2.02 2.19 2jmvA17 PRO 4 HG2 0.04 0.10 0.24 -0.04 2.03 2.37 2jmvA17 PRO 4 HG3 0.03 0.05 0.16 -0.04 2.03 2.23 2jmvA17 PRO 4 HD2 0.05 0.16 0.27 -0.04 3.68 4.12 2jmvA17 PRO 4 HD3 0.04 0.15 0.25 -0.04 3.65 4.05 2jmvA17 THR 5 H 0.13 0.15 0.68 -0.55 8.28 8.69 2jmvA17 THR 5 HA 0.18 -0.13 0.51 -0.75 4.39 4.19 2jmvA17 THR 5 HB 0.16 -0.22 0.28 -0.04 4.32 4.50 2jmvA17 THR 5 HG23 0.10 0.02 -0.60 -0.04 1.22 0.70 2jmvA17 TYR 6 H 0.20 0.86 0.35 -0.55 8.29 9.15 2jmvA17 TYR 6 HA 0.09 0.10 0.32 -0.75 4.56 4.32 2jmvA17 TYR 6 HB2 0.08 -0.27 0.23 -0.04 3.06 3.06 2jmvA17 TYR 6 HB3 0.14 -0.18 -0.31 -0.04 2.98 2.59 2jmvA17 TYR 6 HD2 0.21 -0.06 -0.19 -0.04 7.15 7.07 2jmvA17 TYR 6 HE2 0.13 0.00 -0.03 -0.04 6.85 6.91 2jmvA17 CYS 7 H 0.19 -0.19 -1.29 -0.55 8.50 6.65 2jmvA17 CYS 7 HA 0.14 0.00 0.06 -0.75 4.58 4.02 2jmvA17 CYS 7 HB2 0.06 0.27 0.01 -0.04 2.97 3.27 2jmvA17 CYS 7 HB3 -0.08 0.14 -0.12 -0.04 2.97 2.88 2jmvA17 TRP 8 H 0.44 0.04 -0.44 -0.55 7.97 7.46 2jmvA17 TRP 8 HA 0.27 0.07 0.20 -0.75 4.62 4.41 2jmvA17 TRP 8 HB2 0.14 -0.06 -0.50 -0.04 3.23 2.77 2jmvA17 TRP 8 HB3 0.12 -0.01 -0.01 -0.04 3.23 3.29 2jmvA17 TRP 8 HD1 0.04 -0.05 -0.01 -0.04 7.22 7.15 2jmvA17 TRP 8 HE1 0.02 -0.04 -0.09 -0.04 10.20 10.04 2jmvA17 TRP 8 HE3 0.16 -0.02 -0.05 -0.04 7.59 7.63 2jmvA17 TRP 8 HZ2 0.03 0.07 -0.19 -0.04 7.44 7.31 2jmvA17 TRP 8 HZ3 -0.03 -0.00 -0.05 -0.04 7.13 7.01 2jmvA17 TRP 8 HH2 0.03 0.02 -0.10 -0.04 7.19 7.09 2jmvA17 ASN 9 H -0.31 0.11 0.26 -0.55 8.53 8.04 2jmvA17 ASN 9 HA -0.13 0.16 0.38 -0.75 4.76 4.42 2jmvA17 ASN 9 HB2 -0.48 -0.15 0.08 -0.04 2.88 2.29 2jmvA17 ASN 9 HB3 -0.21 0.04 0.05 -0.04 2.79 2.63 2jmvA17 ASN 9 HD21 -0.37 -0.04 0.06 -0.04 7.03 6.64 2jmvA17 ASN 9 HD22 -0.20 0.00 0.06 -0.04 7.74 7.57 2jmvA17 GLU 10 H -0.65 -0.02 -0.60 -0.55 8.60 6.79 2jmvA17 GLU 10 HA -0.20 -0.21 0.21 -0.75 4.29 3.34 2jmvA17 GLU 10 HB2 -0.07 0.23 -0.11 -0.04 2.09 2.10 2jmvA17 GLU 10 HB3 -0.20 -0.11 0.15 -0.04 1.99 1.78 2jmvA17 GLU 10 HG2 0.27 -0.11 -0.03 -0.04 2.34 2.43 2jmvA17 GLU 10 HG3 0.33 0.13 -0.16 -0.04 2.34 2.60 2jmvA17 ALA 11 H -0.30 0.12 -0.23 -0.55 8.40 7.45 2jmvA17 ALA 11 HA -0.36 0.06 0.56 -0.75 4.34 3.84 2jmvA17 ALA 11 HB3 -0.31 0.09 -0.06 -0.04 1.41 1.09 2jmvA17 ASN 12 H -0.19 0.12 0.08 -0.55 8.53 7.99 2jmvA17 ASN 12 HA -0.09 0.07 0.22 -0.75 4.76 4.20 2jmvA17 ASN 12 HB2 -0.12 0.12 0.41 -0.04 2.88 3.26 2jmvA17 ASN 12 HB3 -0.16 -0.19 -0.23 -0.04 2.79 2.17 2jmvA17 ASN 12 HD21 -0.05 -0.01 0.07 -0.04 7.03 6.99 2jmvA17 ASN 12 HD22 -0.04 -0.00 0.08 -0.04 7.74 7.74 2jmvA17 ASN 13 H -0.11 0.08 0.07 -0.55 8.53 8.02 2jmvA17 ASN 13 HA -0.04 0.03 0.34 -0.75 4.76 4.33 2jmvA17 ASN 13 HB2 -0.04 -0.07 -0.75 -0.04 2.88 1.98 2jmvA17 ASN 13 HB3 -0.04 0.01 -0.30 -0.04 2.79 2.42 2jmvA17 ASN 13 HD21 -0.02 0.26 0.23 -0.04 7.03 7.46 2jmvA17 ASN 13 HD22 -0.01 -0.10 0.06 -0.04 7.74 7.65 2jmvA17 PRO 14 HA -0.05 0.22 0.74 -0.51 4.44 4.85 2jmvA17 PRO 14 HB2 -0.02 0.02 0.08 -0.04 2.28 2.32 2jmvA17 PRO 14 HB3 -0.03 0.03 0.11 -0.04 2.02 2.09 2jmvA17 PRO 14 HG2 -0.02 0.03 0.06 -0.04 2.03 2.06 2jmvA17 PRO 14 HG3 -0.02 0.02 0.03 -0.04 2.03 2.02 2jmvA17 PRO 14 HD2 -0.02 0.09 0.19 -0.04 3.68 3.90 2jmvA17 PRO 14 HD3 -0.03 0.12 0.23 -0.04 3.65 3.93 2jmvA17 GLY 15 H -0.03 0.20 -0.16 -0.55 8.43 7.89 2jmvA17 GLY 15 HA2 -0.02 0.15 0.73 -0.51 4.01 4.35 2jmvA17 GLY 15 HA3 -0.02 -0.02 0.34 -0.51 4.01 3.80 2jmvA17 GLY 16 H -0.06 0.14 -0.81 -0.55 8.43 7.15 2jmvA17 GLY 16 HA2 -0.10 0.14 0.34 -0.51 4.01 3.87 2jmvA17 GLY 16 HA3 -0.07 0.10 0.88 -0.51 4.01 4.41 2jmvA17 PRO 17 HA -0.22 0.30 0.53 -0.51 4.44 4.54 2jmvA17 PRO 17 HB2 -0.06 -0.12 -0.11 -0.04 2.28 1.95 2jmvA17 PRO 17 HB3 -0.26 0.25 -0.47 -0.04 2.02 1.49 2jmvA17 PRO 17 HG2 -0.11 -0.01 -0.06 -0.04 2.03 1.82 2jmvA17 PRO 17 HG3 -0.28 0.15 0.03 -0.04 2.03 1.89 2jmvA17 PRO 17 HD2 -0.03 -0.40 0.11 -0.04 3.68 3.32 2jmvA17 PRO 17 HD3 -0.13 0.53 0.28 -0.04 3.65 4.28 2jmvA17 ASN 18 H -0.18 -0.01 -0.23 -0.55 8.53 7.57 2jmvA17 ASN 18 HA -0.07 0.18 -0.06 -0.75 4.76 4.05 2jmvA17 ASN 18 HB2 -0.00 0.10 -0.32 -0.04 2.88 2.62 2jmvA17 ASN 18 HB3 -0.15 0.10 -0.04 -0.04 2.79 2.65 2jmvA17 ASN 18 HD21 -0.79 0.15 -0.21 -0.04 7.03 6.14 2jmvA17 ASN 18 HD22 -0.89 -0.67 -0.07 -0.04 7.74 6.07 2jmvA17 ARG 19 H 0.00 -0.61 -3.20 -0.55 8.46 4.10 2jmvA17 ARG 19 HA 0.03 -0.06 0.07 -0.75 4.34 3.62 2jmvA17 ARG 19 HB2 0.03 0.16 -0.34 -0.04 1.90 1.70 2jmvA17 ARG 19 HB3 0.05 -0.00 0.09 -0.04 1.80 1.89 2jmvA17 ARG 19 HG2 -0.02 0.04 -0.53 -0.04 1.67 1.12 2jmvA17 ARG 19 HG3 -0.00 -0.13 -0.15 -0.04 1.67 1.34 2jmvA17 ARG 19 HD2 0.02 0.03 -0.09 -0.04 3.22 3.14 2jmvA17 ARG 19 HD3 -0.00 0.52 -0.06 -0.04 3.22 3.64 2jmvA17 CYS 20 H 0.09 0.03 -0.08 -0.55 8.50 8.00 2jmvA17 CYS 20 HA 0.41 -0.09 0.33 -0.75 4.58 4.48 2jmvA17 CYS 20 HB2 0.10 -0.07 0.05 -0.04 2.97 3.01 2jmvA17 CYS 20 HB3 0.06 -0.00 0.02 -0.04 2.97 3.01 2jmvA17 SER 21 H 0.37 0.18 0.24 -0.55 8.46 8.70 2jmvA17 SER 21 HA 0.09 0.17 0.89 -0.75 4.49 4.89 2jmvA17 SER 21 HB2 0.24 0.29 -0.01 -0.04 3.95 4.43 2jmvA17 SER 21 HB3 0.68 -0.19 -0.24 -0.04 3.93 4.14 2jmvA17 ASN 22 H -0.68 0.24 -0.06 -0.55 8.53 7.49 2jmvA17 ASN 22 HA -0.21 0.09 0.64 -0.75 4.76 4.52 2jmvA17 ASN 22 HB2 -2.07 0.07 -0.18 -0.04 2.88 0.66 2jmvA17 ASN 22 HB3 -0.32 0.02 -0.01 -0.04 2.79 2.43 2jmvA17 ASN 22 HD21 0.29 -0.01 0.01 -0.04 7.03 7.29 2jmvA17 ASN 22 HD22 0.47 -0.04 0.05 -0.04 7.74 8.18 2jmvA17 ASN 23 H -0.08 0.51 0.21 -0.55 8.53 8.62 2jmvA17 ASN 23 HA -0.09 -0.25 -1.33 -0.75 4.76 2.34 2jmvA17 ASN 23 HB2 -0.19 -0.20 -0.16 -0.04 2.88 2.29 2jmvA17 ASN 23 HB3 -0.06 0.01 -0.21 -0.04 2.79 2.49 2jmvA17 ASN 23 HD21 -1.49 -0.09 -0.20 -0.04 7.03 5.21 2jmvA17 ASN 23 HD22 -0.85 0.51 -1.04 -0.04 7.74 6.32 2jmvA17 LYS 24 H -0.14 0.11 -0.24 -0.55 8.42 7.60 2jmvA17 LYS 24 HA -0.08 0.12 0.08 -0.75 4.32 3.68 2jmvA17 LYS 24 HB2 -0.08 0.13 -0.35 -0.04 1.87 1.52 2jmvA17 LYS 24 HB3 -0.05 0.05 0.07 -0.04 1.79 1.81 2jmvA17 LYS 24 HG2 -0.05 0.09 -0.10 -0.04 1.46 1.36 2jmvA17 LYS 24 HG3 -0.07 -0.03 -0.66 -0.04 1.46 0.66 2jmvA17 LYS 24 HD2 -0.05 -0.18 -0.59 -0.04 1.69 0.84 2jmvA17 LYS 24 HD3 -0.04 0.08 -0.25 -0.04 1.68 1.42 2jmvA17 LYS 24 HE2 -0.04 0.01 0.05 -0.04 2.99 2.97 2jmvA17 LYS 24 HE3 -0.03 0.11 0.11 -0.04 2.99 3.13 2jmvA17 GLN 25 H -0.21 -0.21 -1.05 -0.55 8.47 6.45 2jmvA17 GLN 25 HA -0.23 -0.19 0.03 -0.75 4.36 3.22 2jmvA17 GLN 25 HB2 -0.04 0.27 -0.24 -0.04 2.15 2.11 2jmvA17 GLN 25 HB3 -0.00 -0.10 -0.30 -0.04 2.02 1.59 2jmvA17 GLN 25 HG2 0.01 0.23 -0.15 -0.04 2.40 2.44 2jmvA17 GLN 25 HG3 -0.04 -0.09 -0.30 -0.04 2.39 1.91 2jmvA17 GLN 25 HE21 -0.01 0.07 -0.16 -0.04 6.97 6.82 2jmvA17 GLN 25 HE22 -0.02 -0.05 -0.15 -0.04 7.69 7.42 2jmvA17 CYS 26 H -0.25 0.17 -0.87 -0.55 8.50 7.01 2jmvA17 CYS 26 HA -0.24 0.09 0.89 -0.75 4.58 4.57 2jmvA17 CYS 26 HB2 -0.03 0.06 -0.03 -0.04 2.97 2.93 2jmvA17 CYS 26 HB3 0.10 -0.08 0.12 -0.04 2.97 3.07 2jmvA17 ASP 27 H 0.04 0.19 0.02 -0.55 8.40 8.11 2jmvA17 ASP 27 HA -0.06 0.19 0.39 -0.75 4.63 4.40 2jmvA17 ASP 27 HB2 0.27 0.33 0.10 -0.04 2.71 3.36 2jmvA17 ASP 27 HB3 0.71 -0.16 -0.18 -0.04 2.70 3.04 2jmvA17 GLY 28 H 0.08 -0.08 0.38 -0.55 8.43 8.26 2jmvA17 GLY 28 HA2 0.18 0.10 0.51 -0.51 4.01 4.30 2jmvA17 GLY 28 HA3 0.11 0.31 0.85 -0.51 4.01 4.77 2jmvA17 ALA 29 H 0.03 -0.32 0.43 -0.55 8.40 7.99 2jmvA17 ALA 29 HA 0.03 0.43 -0.01 -0.75 4.34 4.03 2jmvA17 ALA 29 HB3 0.01 -0.08 0.12 -0.04 1.41 1.42 2jmvA17 ARG 30 H -0.03 -0.12 0.03 -0.55 8.46 7.79 2jmvA17 ARG 30 HA -0.03 -0.18 0.37 -0.75 4.34 3.75 2jmvA17 ARG 30 HB2 -0.09 0.11 -0.12 -0.04 1.90 1.76 2jmvA17 ARG 30 HB3 -0.07 -0.16 -0.36 -0.04 1.80 1.18 2jmvA17 ARG 30 HG2 -0.07 0.01 -0.56 -0.04 1.67 1.01 2jmvA17 ARG 30 HG3 -0.05 -0.21 -0.49 -0.04 1.67 0.88 2jmvA17 ARG 30 HD2 -0.06 -0.16 -0.60 -0.04 3.22 2.36 2jmvA17 ARG 30 HD3 -0.09 -0.08 -0.24 -0.04 3.22 2.76 2jmvA17 THR 31 H -0.04 0.88 0.49 -0.55 8.28 9.07 2jmvA17 THR 31 HA 0.00 0.56 0.48 -0.75 4.39 4.68 2jmvA17 THR 31 HB -0.02 -0.02 0.07 -0.04 4.32 4.30 2jmvA17 THR 31 HG23 -0.01 0.02 -0.08 -0.04 1.22 1.11 2jmvA17 CYS 32 H -0.08 0.32 -1.43 -0.55 8.50 6.75 2jmvA17 CYS 32 HA -0.13 0.11 0.70 -0.75 4.58 4.50 2jmvA17 CYS 32 HB2 -0.47 0.15 -0.40 -0.04 2.97 2.21 2jmvA17 CYS 32 HB3 -0.32 0.08 0.04 -0.04 2.97 2.73 2jmvA17 SER 33 H -0.14 0.24 0.09 -0.55 8.46 8.09 2jmvA17 SER 33 HA -0.06 0.25 0.64 -0.75 4.49 4.56 2jmvA17 SER 33 HB2 -0.06 0.06 0.08 -0.04 3.95 3.98 2jmvA17 SER 33 HB3 -0.08 -0.00 0.12 -0.04 3.93 3.93 2jmvA17 SER 34 H -0.11 -0.32 -0.74 -0.55 8.46 6.74 2jmvA17 SER 34 HA -0.05 0.26 0.51 -0.75 4.49 4.45 2jmvA17 SER 34 HB2 -0.09 0.08 -0.10 -0.04 3.95 3.80 2jmvA17 SER 34 HB3 -0.13 -0.13 0.03 -0.04 3.93 3.65 2jmvA17 SER 35 H -0.07 0.99 -0.58 -0.55 8.46 8.25 2jmvA17 SER 35 HA -0.04 0.14 0.20 -0.75 4.49 4.03 2jmvA17 SER 35 HB2 -0.02 0.24 0.10 -0.04 3.95 4.24 2jmvA17 SER 35 HB3 -0.01 0.04 0.13 -0.04 3.93 4.06 2jmvA17 GLY 36 H -0.12 -0.23 -1.60 -0.55 8.43 5.93 2jmvA17 GLY 36 HA2 0.04 0.23 0.38 -0.51 4.01 4.15 2jmvA17 GLY 36 HA3 -0.31 -0.01 0.28 -0.51 4.01 3.45 2jmvA17 PHE 37 H -0.43 -0.05 -0.12 -0.55 8.34 7.20 2jmvA17 PHE 37 HA -0.11 0.19 -0.07 -0.75 4.62 3.88 2jmvA17 PHE 37 HB2 -0.22 0.02 0.04 -0.04 3.15 2.96 2jmvA17 PHE 37 HB3 -0.14 0.47 0.20 -0.04 3.06 3.55 2jmvA17 PHE 37 HD2 -0.15 0.06 -0.11 -0.04 7.28 7.03 2jmvA17 PHE 37 HE2 -0.05 0.03 -0.01 -0.04 7.38 7.32 2jmvA17 PHE 37 HZ -0.01 0.03 -0.01 -0.04 7.32 7.28 2jmvA17 CYS 38 H -0.11 0.50 -1.27 -0.55 8.50 7.07 2jmvA17 CYS 38 HA -0.13 -0.35 0.41 -0.75 4.58 3.76 2jmvA17 CYS 38 HB2 -0.14 0.07 0.22 -0.04 2.97 3.08 2jmvA17 CYS 38 HB3 -0.26 0.13 -0.09 -0.04 2.97 2.72 2jmvA17 GLN 39 H -0.08 0.22 0.21 -0.55 8.47 8.28 2jmvA17 GLN 39 HA -0.06 0.08 0.52 -0.75 4.36 4.14 2jmvA17 GLN 39 HB2 -0.05 0.05 0.03 -0.04 2.15 2.14 2jmvA17 GLN 39 HB3 -0.07 -0.31 -0.62 -0.04 2.02 0.97 2jmvA17 GLN 39 HG2 -0.05 -0.00 -0.24 -0.04 2.40 2.07 2jmvA17 GLN 39 HG3 -0.05 0.07 -0.31 -0.04 2.39 2.06 2jmvA17 GLN 39 HE21 -0.04 -0.03 0.07 -0.04 6.97 6.94 2jmvA17 GLN 39 HE22 -0.03 0.02 0.01 -0.04 7.69 7.65 2jmvA17 GLY 40 H -0.04 0.21 0.09 -0.55 8.43 8.14 2jmvA17 GLY 40 HA2 -0.03 0.07 0.27 -0.51 4.01 3.81 2jmvA17 GLY 40 HA3 -0.03 0.12 0.92 -0.51 4.01 4.51 2jmvA17 THR 41 H -0.03 0.22 -0.02 -0.55 8.28 7.91 2jmvA17 THR 41 HA -0.04 0.20 0.61 -0.75 4.39 4.40 2jmvA17 THR 41 HB -0.02 0.02 -0.33 -0.04 4.32 3.95 2jmvA17 THR 41 HG23 -0.02 -0.02 -0.26 -0.04 1.22 0.88 2jmvA17 SER 42 H -0.06 0.27 -0.08 -0.55 8.46 8.05 2jmvA17 SER 42 HA -0.02 -0.14 0.39 -0.75 4.49 3.97 2jmvA17 SER 42 HB2 -0.12 0.13 0.09 -0.04 3.95 4.01 2jmvA17 SER 42 HB3 -0.02 -0.18 -0.10 -0.04 3.93 3.59 2jmvA17 ARG 43 H 0.00 0.34 -0.30 -0.55 8.46 7.95 2jmvA17 ARG 43 HA 0.00 0.00 0.23 -0.75 4.34 3.82 2jmvA17 ARG 43 HB2 0.03 -0.06 0.19 -0.04 1.90 2.02 2jmvA17 ARG 43 HB3 0.04 0.10 0.06 -0.04 1.80 1.96 2jmvA17 ARG 43 HG2 0.09 -0.32 0.20 -0.04 1.67 1.60 2jmvA17 ARG 43 HG3 0.03 -0.11 -0.59 -0.04 1.67 0.96 2jmvA17 ARG 43 HD2 -0.01 0.17 0.16 -0.04 3.22 3.51 2jmvA17 ARG 43 HD3 0.05 -0.13 0.22 -0.04 3.22 3.32 2jmvA17 LYS 44 H -0.03 -0.04 -0.43 -0.55 8.42 7.37 2jmvA17 LYS 44 HA -0.09 0.16 0.33 -0.75 4.32 3.97 2jmvA17 LYS 44 HB2 -0.05 -0.01 0.02 -0.04 1.87 1.79 2jmvA17 LYS 44 HB3 -0.03 -0.05 0.08 -0.04 1.79 1.75 2jmvA17 LYS 44 HG2 -0.03 -0.04 -0.37 -0.04 1.46 0.99 2jmvA17 LYS 44 HG3 -0.05 0.05 -0.22 -0.04 1.46 1.20 2jmvA17 LYS 44 HD2 -0.03 0.03 -0.08 -0.04 1.69 1.56 2jmvA17 LYS 44 HD3 -0.02 -0.03 -0.05 -0.04 1.68 1.53 2jmvA17 LYS 44 HE2 -0.01 -0.03 -0.11 -0.04 2.99 2.80 2jmvA17 LYS 44 HE3 -0.02 0.04 -0.12 -0.04 2.99 2.85 2jmvA17 PRO 45 HA 0.00 -0.02 0.50 -0.51 4.44 4.40 2jmvA17 PRO 45 HB2 -0.01 -0.00 -0.04 -0.04 2.28 2.19 2jmvA17 PRO 45 HB3 0.02 -0.27 -0.02 -0.04 2.02 1.71 2jmvA17 PRO 45 HG2 -0.04 0.03 -0.02 -0.04 2.03 1.96 2jmvA17 PRO 45 HG3 -0.01 0.29 0.24 -0.04 2.03 2.51 2jmvA17 PRO 45 HD2 -0.12 -0.07 0.19 -0.04 3.68 3.64 2jmvA17 PRO 45 HD3 -0.12 0.31 0.14 -0.04 3.65 3.93 2jmvA17 ASP 46 H -0.01 0.49 1.08 -0.55 8.40 9.41 2jmvA17 ASP 46 HA -0.01 0.03 0.27 -0.75 4.63 4.16 2jmvA17 ASP 46 HB2 -0.01 -0.00 0.11 -0.04 2.71 2.77 2jmvA17 ASP 46 HB3 -0.00 -0.12 0.09 -0.04 2.70 2.62 2jmvA17 PRO 47 HA 0.00 0.08 0.23 -0.51 4.44 4.24 2jmvA17 PRO 47 HB2 0.00 0.01 0.17 -0.04 2.28 2.43 2jmvA17 PRO 47 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2jmvA17 PRO 47 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 2jmvA17 PRO 47 HG3 0.00 0.04 0.04 -0.04 2.03 2.08 2jmvA17 PRO 47 HD2 -0.00 0.08 0.08 -0.04 3.68 3.80 2jmvA17 PRO 47 HD3 -0.00 0.11 0.13 -0.04 3.65 3.85 2jmvA17 GLY 48 H 0.00 1.08 0.02 -0.55 8.43 8.99 2jmvA17 GLY 48 HA2 0.00 0.13 0.71 -0.51 4.01 4.34 2jmvA17 GLY 48 HA3 0.00 -0.04 0.21 -0.51 4.01 3.67 2jmvA17 PRO 49 HA -0.00 0.12 0.35 -0.51 4.44 4.39 2jmvA17 PRO 49 HB2 0.02 -0.28 -0.04 -0.04 2.28 1.93 2jmvA17 PRO 49 HB3 0.01 0.14 -0.01 -0.04 2.02 2.11 2jmvA17 PRO 49 HG2 0.01 -0.02 0.10 -0.04 2.03 2.08 2jmvA17 PRO 49 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 2jmvA17 PRO 49 HD2 0.00 0.19 0.12 -0.04 3.68 3.95 2jmvA17 PRO 49 HD3 0.00 0.12 0.11 -0.04 3.65 3.84 2jmvA17 LYS 50 H 0.02 0.06 0.00 -0.55 8.42 7.94 2jmvA17 LYS 50 HA 0.02 0.05 0.26 -0.75 4.32 3.90 2jmvA17 LYS 50 HB2 0.01 0.35 -0.32 -0.04 1.87 1.87 2jmvA17 LYS 50 HB3 0.01 -0.04 0.22 -0.04 1.79 1.94 2jmvA17 LYS 50 HG2 0.01 0.06 -0.20 -0.04 1.46 1.29 2jmvA17 LYS 50 HG3 0.01 0.03 -0.16 -0.04 1.46 1.30 2jmvA17 LYS 50 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.58 2jmvA17 LYS 50 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 2jmvA17 LYS 50 HE2 0.03 -0.20 0.05 -0.04 2.99 2.83 2jmvA17 LYS 50 HE3 0.03 0.00 0.11 -0.04 2.99 3.09 2jmvA17 GLY 51 H 0.03 0.02 -0.25 -0.55 8.43 7.68 2jmvA17 GLY 51 HA2 0.06 -0.30 0.23 -0.51 4.01 3.49 2jmvA17 GLY 51 HA3 0.01 0.38 0.48 -0.51 4.01 4.37 2jmvA17 PRO 52 HA -0.16 0.39 -0.35 -0.51 4.44 3.81 2jmvA17 PRO 52 HB2 -0.02 -0.08 0.00 -0.04 2.28 2.14 2jmvA17 PRO 52 HB3 -0.07 0.09 0.02 -0.04 2.02 2.02 2jmvA17 PRO 52 HG2 -0.03 0.11 0.01 -0.04 2.03 2.09 2jmvA17 PRO 52 HG3 -0.07 0.09 -0.01 -0.04 2.03 2.00 2jmvA17 PRO 52 HD2 -0.01 0.07 -0.70 -0.04 3.68 3.01 2jmvA17 PRO 52 HD3 -0.03 0.21 -0.12 -0.04 3.65 3.66 2jmvA17 THR 53 H 0.07 2.50 1.02 -0.55 8.28 11.32 2jmvA17 THR 53 HA 0.14 0.15 0.33 -0.75 4.39 4.25 2jmvA17 THR 53 HB 0.09 -0.15 0.02 -0.04 4.32 4.24 2jmvA17 THR 53 HG23 0.04 0.01 -0.38 -0.04 1.22 0.85 2jmvA17 TYR 54 H 0.20 0.21 0.10 -0.55 8.29 8.24 2jmvA17 TYR 54 HA 0.12 -0.37 0.52 -0.75 4.56 4.08 2jmvA17 TYR 54 HB2 0.10 -0.10 0.23 -0.04 3.06 3.25 2jmvA17 TYR 54 HB3 0.15 -0.02 -0.63 -0.04 2.98 2.44 2jmvA17 TYR 54 HD2 0.07 -0.06 -0.12 -0.04 7.15 7.01 2jmvA17 TYR 54 HE2 -0.01 0.05 -0.10 -0.04 6.85 6.75 2jmvA17 CYS 55 H -0.08 -0.39 -0.21 -0.55 8.50 7.27 2jmvA17 CYS 55 HA -0.40 0.32 1.04 -0.75 4.58 4.79 2jmvA17 CYS 55 HB2 0.08 -0.11 -0.34 -0.04 2.97 2.55 2jmvA17 CYS 55 HB3 0.07 0.14 -0.13 -0.04 2.97 3.01 2jmvA17 TRP 56 H 0.09 -0.43 0.09 -0.55 7.97 7.18 2jmvA17 TRP 56 HA -0.11 0.32 0.61 -0.75 4.62 4.68 2jmvA17 TRP 56 HB2 -0.06 0.47 -0.05 -0.04 3.23 3.55 2jmvA17 TRP 56 HB3 -0.03 -0.35 -0.23 -0.04 3.23 2.58 2jmvA17 TRP 56 HD1 -0.03 -0.19 -0.18 -0.04 7.22 6.78 2jmvA17 TRP 56 HE1 -0.03 0.34 -0.48 -0.04 10.20 9.99 2jmvA17 TRP 56 HE3 -0.08 0.15 0.08 -0.04 7.59 7.70 2jmvA17 TRP 56 HZ2 -0.03 -0.05 0.11 -0.04 7.44 7.43 2jmvA17 TRP 56 HZ3 -0.05 0.01 -0.00 -0.04 7.13 7.05 2jmvA17 TRP 56 HH2 -0.03 0.00 0.01 -0.04 7.19 7.13 2jmvA17 ASP 57 H -0.51 -0.19 0.09 -0.55 8.40 7.25 2jmvA17 ASP 57 HA -0.10 -0.01 0.27 -0.75 4.63 4.04 2jmvA17 ASP 57 HB2 -0.46 0.07 -0.50 -0.04 2.71 1.79 2jmvA17 ASP 57 HB3 -0.32 -0.00 0.14 -0.04 2.70 2.47 2jmvA17 GLU 58 H -0.54 -0.08 0.02 -0.55 8.60 7.46 2jmvA17 GLU 58 HA -0.04 0.08 0.51 -0.75 4.29 4.08 2jmvA17 GLU 58 HB2 -0.07 -0.05 0.17 -0.04 2.09 2.10 2jmvA17 GLU 58 HB3 -0.26 0.35 0.06 -0.04 1.99 2.10 2jmvA17 GLU 58 HG2 -1.69 -0.17 -0.38 -0.04 2.34 0.06 2jmvA17 GLU 58 HG3 -0.29 -0.06 0.15 -0.04 2.34 2.10 2jmvA17 ALA 59 H 0.22 -0.03 0.13 -0.55 8.40 8.17 2jmvA17 ALA 59 HA 0.34 0.16 1.10 -0.75 4.34 5.19 2jmvA17 ALA 59 HB3 0.17 -0.01 -0.14 -0.04 1.41 1.39 2jmvA17 LYS 60 H 0.10 0.05 0.12 -0.55 8.42 8.14 2jmvA17 LYS 60 HA 0.07 -0.16 0.35 -0.75 4.32 3.82 2jmvA17 LYS 60 HB2 0.05 0.09 -0.11 -0.04 1.87 1.86 2jmvA17 LYS 60 HB3 0.05 0.12 -0.03 -0.04 1.79 1.89 2jmvA17 LYS 60 HG2 0.09 -0.20 0.04 -0.04 1.46 1.34 2jmvA17 LYS 60 HG3 0.06 -0.01 0.11 -0.04 1.46 1.59 2jmvA17 LYS 60 HD2 0.05 0.10 -0.12 -0.04 1.69 1.68 2jmvA17 LYS 60 HD3 0.06 -0.04 -0.08 -0.04 1.68 1.58 2jmvA17 LYS 60 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.96 2jmvA17 LYS 60 HE3 0.03 0.10 -0.02 -0.04 2.99 3.05 2jmvA17 ASN 61 H 0.05 -0.06 -0.04 -0.55 8.53 7.94 2jmvA17 ASN 61 HA 0.03 0.14 0.33 -0.75 4.76 4.50 2jmvA17 ASN 61 HB2 0.04 -0.05 0.08 -0.04 2.88 2.90 2jmvA17 ASN 61 HB3 0.03 -0.12 -0.09 -0.04 2.79 2.57 2jmvA17 ASN 61 HD21 0.03 -0.11 0.02 -0.04 7.03 6.92 2jmvA17 ASN 61 HD22 0.02 0.06 0.01 -0.04 7.74 7.78 2jmvA17 PRO 62 HA 0.02 0.22 0.55 -0.51 4.44 4.72 2jmvA17 PRO 62 HB2 0.01 0.03 0.04 -0.04 2.28 2.33 2jmvA17 PRO 62 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 2jmvA17 PRO 62 HG2 0.01 0.04 0.04 -0.04 2.03 2.09 2jmvA17 PRO 62 HG3 0.02 0.06 0.05 -0.04 2.03 2.12 2jmvA17 PRO 62 HD2 0.02 0.13 0.08 -0.04 3.68 3.87 2jmvA17 PRO 62 HD3 0.02 0.03 0.19 -0.04 3.65 3.85 2jmvA17 GLY 63 H 0.02 -0.02 -0.43 -0.55 8.43 7.46 2jmvA17 GLY 63 HA2 0.01 0.15 0.34 -0.51 4.01 4.01 2jmvA17 GLY 63 HA3 0.01 0.04 0.33 -0.51 4.01 3.88 2jmvA17 GLY 64 H 0.03 0.21 -0.17 -0.55 8.43 7.95 2jmvA17 GLY 64 HA2 0.03 0.10 0.42 -0.51 4.01 4.05 2jmvA17 GLY 64 HA3 0.03 -0.01 0.32 -0.51 4.01 3.84 2jmvA17 PRO 65 HA 0.13 0.15 0.34 -0.51 4.44 4.55 2jmvA17 PRO 65 HB2 0.15 -0.30 -0.16 -0.04 2.28 1.93 2jmvA17 PRO 65 HB3 0.13 0.17 -0.09 -0.04 2.02 2.20 2jmvA17 PRO 65 HG2 0.06 -0.19 0.00 -0.04 2.03 1.86 2jmvA17 PRO 65 HG3 0.05 0.15 0.03 -0.04 2.03 2.21 2jmvA17 PRO 65 HD2 0.06 0.10 -0.01 -0.04 3.68 3.78 2jmvA17 PRO 65 HD3 0.04 0.15 0.10 -0.04 3.65 3.90 2jmvA17 ASN 66 H 0.45 0.43 0.37 -0.55 8.53 9.23 2jmvA17 ASN 66 HA 0.06 0.06 0.42 -0.75 4.76 4.55 2jmvA17 ASN 66 HB2 0.30 -0.05 0.21 -0.04 2.88 3.30 2jmvA17 ASN 66 HB3 -0.36 0.12 0.03 -0.04 2.79 2.54 2jmvA17 ASN 66 HD21 -1.31 -0.06 0.12 -0.04 7.03 5.74 2jmvA17 ASN 66 HD22 -4.26 -0.06 0.08 -0.04 7.74 3.46 2jmvA17 ARG 67 H 0.10 -0.39 -1.16 -0.55 8.46 6.46 2jmvA17 ARG 67 HA 0.03 0.04 0.12 -0.75 4.34 3.77 2jmvA17 ARG 67 HB2 -0.02 0.31 0.09 -0.04 1.90 2.23 2jmvA17 ARG 67 HB3 -0.01 -0.03 -0.09 -0.04 1.80 1.62 2jmvA17 ARG 67 HG2 0.03 0.12 -0.33 -0.04 1.67 1.45 2jmvA17 ARG 67 HG3 0.01 0.02 -0.20 -0.04 1.67 1.46 2jmvA17 ARG 67 HD2 0.01 0.24 -0.14 -0.04 3.22 3.29 2jmvA17 ARG 67 HD3 0.02 -0.52 -0.51 -0.04 3.22 2.17 2jmvA17 CYS 68 H 0.01 0.34 -0.09 -0.55 8.50 8.22 2jmvA17 CYS 68 HA -0.05 0.16 0.48 -0.75 4.58 4.42 2jmvA17 CYS 68 HB2 -0.11 -0.58 -0.02 -0.04 2.97 2.22 2jmvA17 CYS 68 HB3 -0.13 0.40 -0.45 -0.04 2.97 2.75 2jmvA17 SER 69 H 0.03 -0.02 0.07 -0.55 8.46 7.99 2jmvA17 SER 69 HA 0.04 -0.07 0.49 -0.75 4.49 4.19 2jmvA17 SER 69 HB2 0.03 -0.09 0.10 -0.04 3.95 3.95 2jmvA17 SER 69 HB3 0.02 0.17 -0.26 -0.04 3.93 3.81 2jmvA17 ASN 70 H 0.02 0.16 -0.68 -0.55 8.53 7.48 2jmvA17 ASN 70 HA 0.05 0.30 0.94 -0.75 4.76 5.30 2jmvA17 ASN 70 HB2 0.03 -0.01 -0.07 -0.04 2.88 2.78 2jmvA17 ASN 70 HB3 0.04 0.04 0.01 -0.04 2.79 2.83 2jmvA17 ASN 70 HD21 0.03 0.02 -0.03 -0.04 7.03 7.01 2jmvA17 ASN 70 HD22 0.02 0.02 -0.08 -0.04 7.74 7.67 2jmvA17 SER 71 H 0.03 -0.12 -0.02 -0.55 8.46 7.79 2jmvA17 SER 71 HA 0.34 -0.22 0.18 -0.75 4.49 4.03 2jmvA17 SER 71 HB2 0.20 -0.01 0.35 -0.04 3.95 4.44 2jmvA17 SER 71 HB3 0.13 0.05 -0.37 -0.04 3.93 3.70 2jmvA17 LYS 72 H -0.16 -0.06 0.04 -0.55 8.42 7.70 2jmvA17 LYS 72 HA -0.19 0.29 0.92 -0.75 4.32 4.58 2jmvA17 LYS 72 HB2 -0.09 0.11 0.24 -0.04 1.87 2.10 2jmvA17 LYS 72 HB3 -0.04 0.03 -0.16 -0.04 1.79 1.57 2jmvA17 LYS 72 HG2 -0.05 -0.14 -0.05 -0.04 1.46 1.19 2jmvA17 LYS 72 HG3 -0.12 0.03 -0.17 -0.04 1.46 1.16 2jmvA17 LYS 72 HD2 -0.08 0.03 0.02 -0.04 1.69 1.61 2jmvA17 LYS 72 HD3 -0.04 0.00 -0.04 -0.04 1.68 1.56 2jmvA17 LYS 72 HE2 -0.03 -0.05 -0.08 -0.04 2.99 2.78 2jmvA17 LYS 72 HE3 -0.06 0.34 -0.24 -0.04 2.99 3.00 2jmvA17 GLN 73 H -0.72 -0.16 0.04 -0.55 8.47 7.09 2jmvA17 GLN 73 HA -0.44 0.14 0.31 -0.75 4.36 3.61 2jmvA17 GLN 73 HB2 -0.20 0.09 -0.30 -0.04 2.15 1.70 2jmvA17 GLN 73 HB3 -0.25 -0.15 -0.10 -0.04 2.02 1.49 2jmvA17 GLN 73 HG2 -0.24 -0.06 0.09 -0.04 2.40 2.15 2jmvA17 GLN 73 HG3 -0.23 0.29 0.02 -0.04 2.39 2.43 2jmvA17 GLN 73 HE21 -0.33 0.19 -0.06 -0.04 6.97 6.73 2jmvA17 GLN 73 HE22 -0.65 0.00 0.14 -0.04 7.69 7.14 2jmvA17 CYS 74 H -0.92 0.10 0.02 -0.55 8.50 7.16 2jmvA17 CYS 74 HA 0.15 0.12 0.65 -0.75 4.58 4.74 2jmvA17 CYS 74 HB2 0.34 0.04 -0.24 -0.04 2.97 3.08 2jmvA17 CYS 74 HB3 0.19 -0.05 -0.29 -0.04 2.97 2.78 2jmvA17 ASP 75 H 0.27 0.06 -0.02 -0.55 8.40 8.16 2jmvA17 ASP 75 HA 0.28 0.52 1.23 -0.75 4.63 5.90 2jmvA17 ASP 75 HB2 0.20 0.02 -0.15 -0.04 2.71 2.74 2jmvA17 ASP 75 HB3 0.17 0.04 0.08 -0.04 2.70 2.95 2jmvA17 GLY 76 H 0.16 -0.01 0.20 -0.55 8.43 8.23 2jmvA17 GLY 76 HA2 0.15 0.41 0.78 -0.51 4.01 4.84 2jmvA17 GLY 76 HA3 0.13 -0.10 0.28 -0.51 4.01 3.81 2jmvA17 ALA 77 H 0.14 -0.12 0.07 -0.55 8.40 7.95 2jmvA17 ALA 77 HA 0.06 0.34 0.86 -0.75 4.34 4.84 2jmvA17 ALA 77 HB3 0.08 -0.08 0.09 -0.04 1.41 1.46 2jmvA17 ARG 78 H 0.09 0.17 -0.19 -0.55 8.46 7.98 2jmvA17 ARG 78 HA 0.07 0.12 0.95 -0.75 4.34 4.73 2jmvA17 ARG 78 HB2 0.17 0.22 0.09 -0.04 1.90 2.34 2jmvA17 ARG 78 HB3 0.12 -0.38 0.16 -0.04 1.80 1.65 2jmvA17 ARG 78 HG2 0.09 0.11 -0.45 -0.04 1.67 1.38 2jmvA17 ARG 78 HG3 0.13 -0.32 -0.29 -0.04 1.67 1.15 2jmvA17 ARG 78 HD2 0.12 0.25 -0.26 -0.04 3.22 3.29 2jmvA17 ARG 78 HD3 0.16 -0.22 -0.03 -0.04 3.22 3.10 2jmvA17 THR 79 H 0.07 -0.42 -0.12 -0.55 8.28 7.26 2jmvA17 THR 79 HA 0.04 -0.03 0.59 -0.75 4.39 4.24 2jmvA17 THR 79 HB 0.03 0.13 -0.08 -0.04 4.32 4.36 2jmvA17 THR 79 HG23 0.01 -0.05 -0.29 -0.04 1.22 0.84 2jmvA17 CYS 80 H 0.14 -0.42 -0.47 -0.55 8.50 7.21 2jmvA17 CYS 80 HA 0.10 0.32 0.36 -0.75 4.58 4.60 2jmvA17 CYS 80 HB2 0.19 -0.11 -0.06 -0.04 2.97 2.95 2jmvA17 CYS 80 HB3 0.11 0.52 0.05 -0.04 2.97 3.60 2jmvA17 SER 81 H 0.06 0.18 -0.35 -0.55 8.46 7.80 2jmvA17 SER 81 HA 0.04 -0.03 0.43 -0.75 4.49 4.17 2jmvA17 SER 81 HB2 0.03 -0.05 0.19 -0.04 3.95 4.08 2jmvA17 SER 81 HB3 0.04 0.10 -0.30 -0.04 3.93 3.73 2jmvA17 SER 82 H 0.05 -0.46 -1.51 -0.55 8.46 5.99 2jmvA17 SER 82 HA 0.02 0.03 0.11 -0.75 4.49 3.90 2jmvA17 SER 82 HB2 0.02 0.14 0.43 -0.04 3.95 4.50 2jmvA17 SER 82 HB3 0.02 0.01 -0.38 -0.04 3.93 3.54 2jmvA17 SER 83 H 0.06 -0.06 -0.27 -0.55 8.46 7.64 2jmvA17 SER 83 HA 0.01 0.30 0.78 -0.75 4.49 4.83 2jmvA17 SER 83 HB2 0.07 0.18 0.14 -0.04 3.95 4.31 2jmvA17 SER 83 HB3 0.06 0.01 0.18 -0.04 3.93 4.15 2jmvA17 GLY 84 H 0.02 -0.02 -0.41 -0.55 8.43 7.47 2jmvA17 GLY 84 HA2 -0.05 0.26 0.37 -0.51 4.01 4.07 2jmvA17 GLY 84 HA3 -0.17 0.22 0.57 -0.51 4.01 4.12 2jmvA17 PHE 85 H 0.15 -0.64 -0.15 -0.55 8.34 7.14 2jmvA17 PHE 85 HA 0.06 0.36 0.69 -0.75 4.62 4.97 2jmvA17 PHE 85 HB2 0.03 0.14 -0.29 -0.04 3.15 2.99 2jmvA17 PHE 85 HB3 0.04 -0.16 -0.07 -0.04 3.06 2.83 2jmvA17 PHE 85 HD2 0.04 -0.08 -0.17 -0.04 7.28 7.03 2jmvA17 PHE 85 HE2 0.05 0.18 -0.09 -0.04 7.38 7.47 2jmvA17 PHE 85 HZ 0.07 0.03 -0.06 -0.04 7.32 7.33 2jmvA17 CYS 86 H 0.20 0.30 -0.01 -0.55 8.50 8.44 2jmvA17 CYS 86 HA 0.14 0.04 1.02 -0.75 4.58 5.02 2jmvA17 CYS 86 HB2 0.09 0.13 -0.07 -0.04 2.97 3.08 2jmvA17 CYS 86 HB3 0.12 -0.06 -0.12 -0.04 2.97 2.88 2jmvA17 GLN 87 H 0.09 0.10 0.03 -0.55 8.47 8.14 2jmvA17 GLN 87 HA 0.05 0.17 0.33 -0.75 4.36 4.15 2jmvA17 GLN 87 HB2 0.05 0.23 0.32 -0.04 2.15 2.70 2jmvA17 GLN 87 HB3 0.06 -0.60 -0.95 -0.04 2.02 0.49 2jmvA17 GLN 87 HG2 0.03 0.09 -0.15 -0.04 2.40 2.33 2jmvA17 GLN 87 HG3 0.03 0.17 -0.05 -0.04 2.39 2.50 2jmvA17 GLN 87 HE21 0.03 0.09 -0.17 -0.04 6.97 6.88 2jmvA17 GLN 87 HE22 0.03 -0.00 -0.15 -0.04 7.69 7.52 2jmvA17 GLY 88 H 0.07 -0.73 0.08 -0.55 8.43 7.30 2jmvA17 GLY 88 HA2 0.04 0.26 0.41 -0.51 4.01 4.20 2jmvA17 GLY 88 HA3 0.05 0.02 0.49 -0.51 4.01 4.06 2jmvA17 THR 89 H 0.06 0.32 0.12 -0.55 8.28 8.23 2jmvA17 THR 89 HA 0.05 0.22 0.82 -0.75 4.39 4.72 2jmvA17 THR 89 HB 0.04 0.08 0.04 -0.04 4.32 4.44 2jmvA17 THR 89 HG23 0.04 -0.07 -0.22 -0.04 1.22 0.93 2jmvA17 ALA 90 H 0.08 0.20 -0.09 -0.55 8.40 8.05 2jmvA17 ALA 90 HA 0.18 -0.18 0.53 -0.75 4.34 4.11 2jmvA17 ALA 90 HB3 0.24 -0.01 0.15 -0.04 1.41 1.74 2jmvA17 GLY 91 H 0.18 0.52 0.62 -0.55 8.43 9.21 2jmvA17 GLY 91 HA2 0.00 0.12 0.45 -0.51 4.01 4.07 2jmvA17 GLY 91 HA3 -0.02 -0.11 0.00 -0.51 4.01 3.38 2jmvA17 HIS 92 H 0.20 1.21 0.27 -0.55 8.41 9.54 2jmvA17 HIS 92 HA 0.15 -0.19 0.01 -0.75 4.63 3.84 2jmvA17 HIS 92 HB2 0.11 0.03 -0.11 -0.04 3.26 3.25 2jmvA17 HIS 92 HB3 0.03 -0.04 -0.32 -0.04 3.20 2.82 2jmvA17 HIS 92 HD2 -0.00 -0.16 -0.22 -0.04 6.97 6.55 2jmvA17 HIS 92 HE1 -0.10 -0.04 0.02 -0.04 7.75 7.58 2jmvA17 ALA 93 H 0.11 0.47 0.20 -0.55 8.40 8.63 2jmvA17 ALA 93 HA -0.07 0.09 0.82 -0.75 4.34 4.43 2jmvA17 ALA 93 HB3 0.02 -0.02 0.27 -0.04 1.41 1.64 2jmvA17 ALA 94 H 0.20 0.34 -0.19 -0.55 8.40 8.21 2jmvA17 ALA 94 HA 0.13 0.05 0.05 -0.75 4.34 3.82 2jmvA17 ALA 94 HB3 0.14 0.01 0.03 -0.04 1.41 1.55