============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 7 0.840 -12.381 13.177 -0.097 -99.200 -91.000 TRP 8 1.040 -13.257 6.604 -1.097 -99.200 -91.000 TRP6 8 1.020 -13.161 7.297 1.156 -99.200 -91.000 HIS 19 0.900 -7.727 -11.960 -5.075 -99.200 -91.000 PHE 29 1.000 -1.650 -2.287 -0.380 -99.200 -91.000 TRP 43 1.040 4.714 1.818 1.437 -99.200 -91.000 TRP6 43 1.020 2.769 2.531 0.307 -99.200 -91.000 PHE 50 1.000 10.279 -4.137 5.687 -99.200 -91.000 HIS 54 0.900 15.498 -2.068 0.742 -99.200 -91.000 TYR 59 0.840 9.525 1.205 -1.736 -99.200 -91.000 HIS 65 0.900 -2.432 9.797 -6.712 -99.200 -91.000 TRP 66 1.040 -3.940 5.001 -10.142 -99.200 -91.000 TRP6 66 1.020 -4.110 4.270 -12.378 -99.200 -91.000 TYR 81 0.840 0.232 -6.119 1.328 -99.200 -91.000 TYR 89 0.840 -7.038 21.066 4.942 -99.200 -91.000 HIS 94 0.900 -7.869 3.818 2.614 -99.200 -91.000 TYR 96 0.840 -6.862 -2.389 1.108 -99.200 -91.000 HIS 97 0.900 -8.672 -9.445 6.832 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wvzA16 ASN 4 H -0.04 0.13 0.08 -0.55 8.53 8.16 1wvzA16 ASN 4 HA -0.03 -0.01 0.15 -0.75 4.76 4.11 1wvzA16 ASN 4 HB2 -0.03 -0.02 0.03 -0.04 2.88 2.82 1wvzA16 ASN 4 HB3 -0.02 -0.01 0.14 -0.04 2.79 2.86 1wvzA16 ASN 4 HD21 -0.03 -0.01 0.03 -0.04 7.03 6.98 1wvzA16 ASN 4 HD22 -0.02 -0.00 0.02 -0.04 7.74 7.70 1wvzA16 ASN 5 H -0.05 0.14 0.04 -0.55 8.53 8.11 1wvzA16 ASN 5 HA -0.03 0.23 0.80 -0.75 4.76 5.00 1wvzA16 ASN 5 HB2 -0.06 0.07 0.03 -0.04 2.88 2.87 1wvzA16 ASN 5 HB3 -0.03 -0.04 0.17 -0.04 2.79 2.85 1wvzA16 ASN 5 HD21 -0.07 0.02 -0.05 -0.04 7.03 6.88 1wvzA16 ASN 5 HD22 -0.04 0.01 -0.08 -0.04 7.74 7.58 1wvzA16 LYS 6 H -0.03 0.15 0.15 -0.55 8.42 8.13 1wvzA16 LYS 6 HA -0.02 0.18 0.69 -0.75 4.32 4.41 1wvzA16 LYS 6 HB2 -0.00 -0.00 0.26 -0.04 1.87 2.08 1wvzA16 LYS 6 HB3 0.01 -0.28 0.16 -0.04 1.79 1.64 1wvzA16 LYS 6 HG2 0.00 -0.02 0.07 -0.04 1.46 1.48 1wvzA16 LYS 6 HG3 -0.00 0.32 0.11 -0.04 1.46 1.85 1wvzA16 LYS 6 HD2 -0.01 0.00 -0.07 -0.04 1.69 1.57 1wvzA16 LYS 6 HD3 -0.01 -0.05 0.13 -0.04 1.68 1.71 1wvzA16 LYS 6 HE2 0.00 0.04 -0.02 -0.04 2.99 2.98 1wvzA16 LYS 6 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 1wvzA16 ARG 7 H -0.04 0.26 0.17 -0.55 8.46 8.29 1wvzA16 ARG 7 HA -0.07 0.10 0.85 -0.75 4.34 4.46 1wvzA16 ARG 7 HB2 -0.08 -0.04 0.03 -0.04 1.90 1.77 1wvzA16 ARG 7 HB3 -0.09 0.11 -0.07 -0.04 1.80 1.71 1wvzA16 ARG 7 HG2 -0.15 0.02 -0.06 -0.04 1.67 1.43 1wvzA16 ARG 7 HG3 -0.24 0.07 0.01 -0.04 1.67 1.47 1wvzA16 ARG 7 HD2 -0.11 -0.10 -1.04 -0.04 3.22 1.93 1wvzA16 ARG 7 HD3 -0.09 -0.02 -0.19 -0.04 3.22 2.87 1wvzA16 ALA 8 H 0.09 0.08 0.03 -0.55 8.40 8.06 1wvzA16 ALA 8 HA 0.08 0.07 0.23 -0.75 4.34 3.97 1wvzA16 ALA 8 HB3 0.18 0.01 -0.05 -0.04 1.41 1.51 1wvzA16 PRO 9 HA -0.00 0.17 0.65 -0.51 4.44 4.74 1wvzA16 PRO 9 HB2 -0.03 -0.01 -0.40 -0.04 2.28 1.79 1wvzA16 PRO 9 HB3 -0.16 0.01 -0.32 -0.04 2.02 1.51 1wvzA16 PRO 9 HG2 0.00 0.02 -0.06 -0.04 2.03 1.95 1wvzA16 PRO 9 HG3 -0.06 0.00 -0.05 -0.04 2.03 1.88 1wvzA16 PRO 9 HD2 0.06 0.09 0.05 -0.04 3.68 3.83 1wvzA16 PRO 9 HD3 0.03 -0.01 0.02 -0.04 3.65 3.64 1wvzA16 TYR 10 H 0.10 0.47 0.31 -0.55 8.29 8.62 1wvzA16 TYR 10 HA -0.40 0.01 0.58 -0.75 4.56 4.00 1wvzA16 TYR 10 HB2 -0.23 0.03 0.15 -0.04 3.06 2.97 1wvzA16 TYR 10 HB3 -0.58 0.05 -0.02 -0.04 2.98 2.40 1wvzA16 TYR 10 HD2 -0.30 0.00 -0.21 -0.04 7.15 6.61 1wvzA16 TYR 10 HE2 -0.13 -0.03 -0.06 -0.04 6.85 6.59 1wvzA16 TRP 11 H -0.43 0.08 0.14 -0.55 7.97 7.22 1wvzA16 TRP 11 HA 0.09 0.08 0.45 -0.75 4.62 4.48 1wvzA16 TRP 11 HB2 0.09 0.03 -0.09 -0.04 3.23 3.23 1wvzA16 TRP 11 HB3 0.15 0.02 0.10 -0.04 3.23 3.45 1wvzA16 TRP 11 HD1 0.08 0.06 -0.15 -0.04 7.22 7.17 1wvzA16 TRP 11 HE1 0.05 -0.00 -0.00 -0.04 10.20 10.20 1wvzA16 TRP 11 HE3 0.19 0.05 0.06 -0.04 7.59 7.84 1wvzA16 TRP 11 HZ2 -0.04 -0.00 0.01 -0.04 7.44 7.37 1wvzA16 TRP 11 HZ3 -0.10 0.01 0.03 -0.04 7.13 7.02 1wvzA16 TRP 11 HH2 -0.13 -0.00 0.02 -0.04 7.19 7.04 1wvzA16 THR 12 H 0.25 0.41 0.31 -0.55 8.28 8.70 1wvzA16 THR 12 HA 0.18 0.18 0.82 -0.75 4.39 4.81 1wvzA16 THR 12 HB 0.20 -0.05 0.06 -0.04 4.32 4.49 1wvzA16 THR 12 HG23 0.16 0.00 -0.01 -0.04 1.22 1.33 1wvzA16 ASN 13 H 0.12 0.20 0.16 -0.55 8.53 8.46 1wvzA16 ASN 13 HA 0.06 0.14 0.79 -0.75 4.76 4.99 1wvzA16 ASN 13 HB2 -0.10 0.01 0.06 -0.04 2.88 2.80 1wvzA16 ASN 13 HB3 -0.08 0.05 -0.03 -0.04 2.79 2.69 1wvzA16 ASN 13 HD21 0.05 0.01 -0.08 -0.04 7.03 6.96 1wvzA16 ASN 13 HD22 0.03 0.05 -0.08 -0.04 7.74 7.70 1wvzA16 THR 14 H 0.03 0.17 0.11 -0.55 8.28 8.05 1wvzA16 THR 14 HA 0.02 0.08 0.43 -0.75 4.39 4.17 1wvzA16 THR 14 HB -0.01 -0.14 0.02 -0.04 4.32 4.15 1wvzA16 THR 14 HG23 -0.02 0.03 0.03 -0.04 1.22 1.22 1wvzA16 GLU 15 H 0.02 0.24 0.23 -0.55 8.60 8.54 1wvzA16 GLU 15 HA -0.12 0.12 0.47 -0.75 4.29 4.00 1wvzA16 GLU 15 HB2 0.12 0.02 0.01 -0.04 2.09 2.20 1wvzA16 GLU 15 HB3 -0.45 0.07 0.12 -0.04 1.99 1.69 1wvzA16 GLU 15 HG2 0.04 0.09 0.04 -0.04 2.34 2.47 1wvzA16 GLU 15 HG3 0.01 0.13 0.08 -0.04 2.34 2.52 1wvzA16 LYS 16 H -0.00 0.04 -0.35 -0.55 8.42 7.56 1wvzA16 LYS 16 HA 0.04 0.11 0.47 -0.75 4.32 4.18 1wvzA16 LYS 16 HB2 0.00 0.01 0.09 -0.04 1.87 1.93 1wvzA16 LYS 16 HB3 -0.01 0.01 -0.00 -0.04 1.79 1.75 1wvzA16 LYS 16 HG2 -0.00 0.03 -0.03 -0.04 1.46 1.41 1wvzA16 LYS 16 HG3 0.01 -0.00 0.17 -0.04 1.46 1.60 1wvzA16 LYS 16 HD2 -0.01 0.02 0.04 -0.04 1.69 1.70 1wvzA16 LYS 16 HD3 -0.00 0.00 0.06 -0.04 1.68 1.70 1wvzA16 LYS 16 HE2 -0.04 0.00 0.03 -0.04 2.99 2.94 1wvzA16 LYS 16 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.92 1wvzA16 MET 17 H -0.03 0.23 -0.53 -0.55 8.47 7.60 1wvzA16 MET 17 HA 0.00 0.22 0.81 -0.75 4.52 4.81 1wvzA16 MET 17 HB2 -0.02 0.04 0.04 -0.04 2.15 2.17 1wvzA16 MET 17 HB3 -0.01 0.03 0.15 -0.04 2.03 2.15 1wvzA16 MET 17 HG2 -0.00 0.02 -0.44 -0.04 2.63 2.17 1wvzA16 MET 17 HG3 -0.01 -0.05 -0.08 -0.04 2.56 2.38 1wvzA16 MET 17 HE3 0.00 -0.01 0.00 -0.04 2.10 2.06 1wvzA16 GLU 18 H -0.07 0.19 -0.48 -0.55 8.60 7.69 1wvzA16 GLU 18 HA -0.11 0.22 0.93 -0.75 4.29 4.57 1wvzA16 GLU 18 HB2 -0.13 0.01 0.05 -0.04 2.09 1.98 1wvzA16 GLU 18 HB3 -0.19 -0.01 0.08 -0.04 1.99 1.84 1wvzA16 GLU 18 HG2 -0.19 -0.05 -0.08 -0.04 2.34 1.98 1wvzA16 GLU 18 HG3 -0.15 0.05 0.01 -0.04 2.34 2.21 1wvzA16 LYS 19 H -0.20 0.23 0.07 -0.55 8.42 7.97 1wvzA16 LYS 19 HA -0.24 0.18 0.67 -0.75 4.32 4.19 1wvzA16 LYS 19 HB2 -0.20 -0.02 -0.19 -0.04 1.87 1.42 1wvzA16 LYS 19 HB3 -0.19 -0.05 0.23 -0.04 1.79 1.73 1wvzA16 LYS 19 HG2 -0.21 0.26 0.13 -0.04 1.46 1.59 1wvzA16 LYS 19 HG3 -0.20 -0.01 0.02 -0.04 1.46 1.22 1wvzA16 LYS 19 HD2 -0.29 -0.02 -0.09 -0.04 1.69 1.25 1wvzA16 LYS 19 HD3 -0.39 0.09 0.09 -0.04 1.68 1.43 1wvzA16 LYS 19 HE2 -0.25 -0.02 0.01 -0.04 2.99 2.69 1wvzA16 LYS 19 HE3 -0.18 0.09 0.07 -0.04 2.99 2.92 1wvzA16 ARG 20 H 0.05 0.13 -0.18 -0.55 8.46 7.91 1wvzA16 ARG 20 HA 0.12 0.16 1.01 -0.75 4.34 4.88 1wvzA16 ARG 20 HB2 0.11 -0.07 0.27 -0.04 1.90 2.17 1wvzA16 ARG 20 HB3 0.19 0.02 0.15 -0.04 1.80 2.11 1wvzA16 ARG 20 HG2 0.05 -0.03 0.21 -0.04 1.67 1.86 1wvzA16 ARG 20 HG3 0.01 0.11 0.08 -0.04 1.67 1.83 1wvzA16 ARG 20 HD2 0.06 0.06 -0.11 -0.04 3.22 3.19 1wvzA16 ARG 20 HD3 0.13 -0.00 0.05 -0.04 3.22 3.36 1wvzA16 LEU 21 H 0.10 0.08 0.15 -0.55 8.37 8.16 1wvzA16 LEU 21 HA 0.12 0.52 0.72 -0.75 4.35 4.96 1wvzA16 LEU 21 HB2 0.04 -0.08 0.26 -0.04 1.64 1.83 1wvzA16 LEU 21 HB3 0.00 -0.00 0.22 -0.04 1.64 1.82 1wvzA16 LEU 21 HG 0.14 0.09 0.10 -0.04 1.64 1.93 1wvzA16 LEU 21 HD13 0.04 -0.02 0.07 -0.04 0.93 0.97 1wvzA16 LEU 21 HD23 0.04 -0.00 0.00 -0.04 0.89 0.89 1wvzA16 HIS 22 H 0.14 0.56 0.45 -0.55 8.41 9.01 1wvzA16 HIS 22 HA 0.00 0.16 0.83 -0.75 4.63 4.87 1wvzA16 HIS 22 HB2 -0.02 0.06 -0.18 -0.04 3.26 3.09 1wvzA16 HIS 22 HB3 -0.02 0.01 0.04 -0.04 3.20 3.19 1wvzA16 HIS 22 HD2 -0.02 -0.19 -0.45 -0.04 6.97 6.27 1wvzA16 HIS 22 HE1 -0.02 -0.03 0.01 -0.04 7.75 7.66 1wvzA16 ALA 23 H 0.14 0.19 0.16 -0.55 8.40 8.35 1wvzA16 ALA 23 HA 0.04 0.24 1.04 -0.75 4.34 4.90 1wvzA16 ALA 23 HB3 0.01 -0.01 -0.05 -0.04 1.41 1.32 1wvzA16 VAL 24 H 0.03 0.85 0.32 -0.55 8.24 8.89 1wvzA16 VAL 24 HA 0.02 0.20 0.99 -0.75 4.13 4.59 1wvzA16 VAL 24 HB 0.03 0.00 -0.01 -0.04 2.12 2.10 1wvzA16 VAL 24 HG13 0.02 0.04 -0.11 -0.04 0.97 0.87 1wvzA16 VAL 24 HG23 0.03 -0.02 -0.24 -0.04 0.95 0.68 1wvzA16 PRO 25 HA 0.01 0.14 0.52 -0.51 4.44 4.59 1wvzA16 PRO 25 HB2 0.01 0.11 -0.03 -0.04 2.28 2.32 1wvzA16 PRO 25 HB3 0.01 -0.01 0.09 -0.04 2.02 2.06 1wvzA16 PRO 25 HG2 0.01 -0.00 0.06 -0.04 2.03 2.05 1wvzA16 PRO 25 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 1wvzA16 PRO 25 HD2 0.01 0.10 0.21 -0.04 3.68 3.97 1wvzA16 PRO 25 HD3 0.01 0.16 0.19 -0.04 3.65 3.97 1wvzA16 ALA 26 H 0.00 0.43 0.20 -0.55 8.40 8.49 1wvzA16 ALA 26 HA 0.00 0.05 0.49 -0.75 4.34 4.13 1wvzA16 ALA 26 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 1wvzA16 ALA 27 H 0.01 0.21 0.29 -0.55 8.40 8.36 1wvzA16 ALA 27 HA 0.01 -0.11 0.45 -0.75 4.34 3.93 1wvzA16 ALA 27 HB3 0.00 -0.02 0.00 -0.04 1.41 1.36 1wvzA16 ASN 28 H 0.01 0.21 -0.29 -0.55 8.53 7.91 1wvzA16 ASN 28 HA 0.01 0.13 0.87 -0.75 4.76 5.02 1wvzA16 ASN 28 HB2 0.01 0.01 -0.19 -0.04 2.88 2.66 1wvzA16 ASN 28 HB3 0.01 0.12 -0.06 -0.04 2.79 2.82 1wvzA16 ASN 28 HD21 0.00 0.07 -0.02 -0.04 7.03 7.05 1wvzA16 ASN 28 HD22 0.00 -0.04 0.03 -0.04 7.74 7.69 1wvzA16 THR 29 H 0.01 0.09 0.12 -0.55 8.28 7.95 1wvzA16 THR 29 HA 0.03 -0.02 0.72 -0.75 4.39 4.37 1wvzA16 THR 29 HB 0.02 0.12 -0.07 -0.04 4.32 4.34 1wvzA16 THR 29 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.15 1wvzA16 VAL 30 H 0.05 0.54 0.34 -0.55 8.24 8.61 1wvzA16 VAL 30 HA -0.00 0.14 0.84 -0.75 4.13 4.35 1wvzA16 VAL 30 HB 0.17 -0.08 0.07 -0.04 2.12 2.24 1wvzA16 VAL 30 HG13 -0.07 -0.00 -0.16 -0.04 0.97 0.70 1wvzA16 VAL 30 HG23 0.10 0.02 -0.13 -0.04 0.95 0.90 1wvzA16 LYS 31 H -0.07 0.20 0.14 -0.55 8.42 8.14 1wvzA16 LYS 31 HA -0.05 0.08 0.71 -0.75 4.32 4.30 1wvzA16 LYS 31 HB2 -0.06 0.01 0.01 -0.04 1.87 1.79 1wvzA16 LYS 31 HB3 -0.09 0.02 0.15 -0.04 1.79 1.83 1wvzA16 LYS 31 HG2 -0.08 -0.02 -0.18 -0.04 1.46 1.14 1wvzA16 LYS 31 HG3 -0.08 -0.00 -0.08 -0.04 1.46 1.25 1wvzA16 LYS 31 HD2 -0.14 0.02 -0.08 -0.04 1.69 1.45 1wvzA16 LYS 31 HD3 -0.11 -0.10 -0.53 -0.04 1.68 0.89 1wvzA16 LYS 31 HE2 -0.14 -0.05 -0.14 -0.04 2.99 2.63 1wvzA16 LYS 31 HE3 -0.13 0.01 -0.07 -0.04 2.99 2.77 1wvzA16 PHE 32 H -0.02 0.54 0.34 -0.55 8.34 8.64 1wvzA16 PHE 32 HA -0.36 0.17 0.99 -0.75 4.62 4.68 1wvzA16 PHE 32 HB2 -0.52 -0.02 -0.14 -0.04 3.15 2.44 1wvzA16 PHE 32 HB3 -0.26 0.05 0.15 -0.04 3.06 2.96 1wvzA16 PHE 32 HD2 -0.15 -0.07 0.00 -0.04 7.28 7.02 1wvzA16 PHE 32 HE2 0.16 0.03 -0.13 -0.04 7.38 7.41 1wvzA16 PHE 32 HZ 0.58 -0.06 -0.24 -0.04 7.32 7.56 1wvzA16 ARG 33 H 0.06 0.23 0.11 -0.55 8.46 8.31 1wvzA16 ARG 33 HA -0.21 0.05 0.97 -0.75 4.34 4.39 1wvzA16 ARG 33 HB2 -0.20 -0.02 0.03 -0.04 1.90 1.67 1wvzA16 ARG 33 HB3 -0.24 0.02 -0.02 -0.04 1.80 1.52 1wvzA16 ARG 33 HG2 -0.14 0.04 -0.15 -0.04 1.67 1.38 1wvzA16 ARG 33 HG3 -0.18 0.04 -0.12 -0.04 1.67 1.37 1wvzA16 ARG 33 HD2 -0.13 0.02 -0.42 -0.04 3.22 2.64 1wvzA16 ARG 33 HD3 -0.11 0.01 -0.31 -0.04 3.22 2.77 1wvzA16 CYS 34 H -0.18 0.70 0.25 -0.55 8.50 8.72 1wvzA16 CYS 34 HA -0.12 0.07 0.56 -0.75 4.58 4.33 1wvzA16 CYS 34 HB2 -0.23 -0.04 -0.16 -0.04 2.97 2.50 1wvzA16 CYS 34 HB3 -0.01 -0.03 0.04 -0.04 2.97 2.93 1wvzA16 PRO 35 HA 0.39 0.39 0.80 -0.51 4.44 5.51 1wvzA16 PRO 35 HB2 0.10 -0.06 0.08 -0.04 2.28 2.36 1wvzA16 PRO 35 HB3 -0.66 -0.02 0.12 -0.04 2.02 1.42 1wvzA16 PRO 35 HG2 -0.05 -0.07 0.21 -0.04 2.03 2.08 1wvzA16 PRO 35 HG3 -0.34 0.02 0.03 -0.04 2.03 1.70 1wvzA16 PRO 35 HD2 -0.09 0.13 0.01 -0.04 3.68 3.68 1wvzA16 PRO 35 HD3 -0.22 0.01 -0.03 -0.04 3.65 3.37 1wvzA16 ALA 36 H 0.44 0.61 0.29 -0.55 8.40 9.19 1wvzA16 ALA 36 HA 0.20 -0.06 0.81 -0.75 4.34 4.53 1wvzA16 ALA 36 HB3 0.10 0.03 -0.24 -0.04 1.41 1.26 1wvzA16 GLY 37 H 0.14 0.32 0.09 -0.55 8.43 8.44 1wvzA16 GLY 37 HA2 0.12 0.05 0.53 -0.51 4.01 4.20 1wvzA16 GLY 37 HA3 0.08 -0.01 0.33 -0.51 4.01 3.91 1wvzA16 GLY 38 H -0.11 0.26 0.21 -0.55 8.43 8.24 1wvzA16 GLY 38 HA2 -0.08 0.05 0.42 -0.51 4.01 3.89 1wvzA16 GLY 38 HA3 -0.10 0.05 0.33 -0.51 4.01 3.78 1wvzA16 ASN 39 H -0.07 0.35 0.13 -0.55 8.53 8.39 1wvzA16 ASN 39 HA -0.04 0.12 0.52 -0.75 4.76 4.60 1wvzA16 ASN 39 HB2 -0.05 -0.16 0.27 -0.04 2.88 2.90 1wvzA16 ASN 39 HB3 -0.04 0.05 0.20 -0.04 2.79 2.97 1wvzA16 ASN 39 HD21 -0.07 -0.02 -0.08 -0.04 7.03 6.81 1wvzA16 ASN 39 HD22 -0.07 -0.04 -0.03 -0.04 7.74 7.56 1wvzA16 PRO 40 HA 0.06 0.14 0.41 -0.51 4.44 4.53 1wvzA16 PRO 40 HB2 0.01 0.03 0.08 -0.04 2.28 2.35 1wvzA16 PRO 40 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1wvzA16 PRO 40 HG2 -0.01 0.06 -0.10 -0.04 2.03 1.94 1wvzA16 PRO 40 HG3 -0.01 0.01 0.04 -0.04 2.03 2.02 1wvzA16 PRO 40 HD2 -0.03 0.17 0.19 -0.04 3.68 3.97 1wvzA16 PRO 40 HD3 -0.02 0.12 0.19 -0.04 3.65 3.90 1wvzA16 MET 41 H -0.01 0.01 -0.73 -0.55 8.47 7.19 1wvzA16 MET 41 HA 0.02 0.27 0.85 -0.75 4.52 4.90 1wvzA16 MET 41 HB2 -0.00 0.02 -0.25 -0.04 2.15 1.88 1wvzA16 MET 41 HB3 -0.01 -0.15 -0.01 -0.04 2.03 1.82 1wvzA16 MET 41 HG2 0.00 -0.10 -0.04 -0.04 2.63 2.44 1wvzA16 MET 41 HG3 0.01 0.09 -0.09 -0.04 2.56 2.53 1wvzA16 MET 41 HE3 0.01 0.01 -0.03 -0.04 2.10 2.04 1wvzA16 PRO 42 HA -0.01 0.06 0.65 -0.51 4.44 4.63 1wvzA16 PRO 42 HB2 0.02 0.02 -0.11 -0.04 2.28 2.17 1wvzA16 PRO 42 HB3 -0.09 0.08 -0.06 -0.04 2.02 1.91 1wvzA16 PRO 42 HG2 0.14 -0.06 0.04 -0.04 2.03 2.11 1wvzA16 PRO 42 HG3 0.12 0.13 -0.08 -0.04 2.03 2.15 1wvzA16 PRO 42 HD2 0.06 0.07 0.06 -0.04 3.68 3.84 1wvzA16 PRO 42 HD3 0.06 0.18 -0.67 -0.04 3.65 3.17 1wvzA16 THR 43 H -0.00 0.35 0.22 -0.55 8.28 8.30 1wvzA16 THR 43 HA -0.03 0.12 0.89 -0.75 4.39 4.61 1wvzA16 THR 43 HB -0.04 -0.03 0.02 -0.04 4.32 4.23 1wvzA16 THR 43 HG23 -0.00 -0.01 -0.04 -0.04 1.22 1.13 1wvzA16 MET 44 H -0.13 0.21 0.17 -0.55 8.47 8.18 1wvzA16 MET 44 HA -0.21 0.14 1.09 -0.75 4.52 4.78 1wvzA16 MET 44 HB2 -0.96 0.03 -0.14 -0.04 2.15 1.03 1wvzA16 MET 44 HB3 -0.06 0.03 -0.08 -0.04 2.03 1.88 1wvzA16 MET 44 HG2 0.30 -0.01 -0.05 -0.04 2.63 2.83 1wvzA16 MET 44 HG3 0.03 0.07 -0.02 -0.04 2.56 2.60 1wvzA16 MET 44 HE3 0.28 0.01 0.02 -0.04 2.10 2.37 1wvzA16 ARG 45 H -0.34 0.86 0.41 -0.55 8.46 8.82 1wvzA16 ARG 45 HA -0.65 0.13 0.95 -0.75 4.34 4.01 1wvzA16 ARG 45 HB2 -0.13 0.20 0.17 -0.04 1.90 2.11 1wvzA16 ARG 45 HB3 -0.09 -0.05 -0.05 -0.04 1.80 1.57 1wvzA16 ARG 45 HG2 -0.09 -0.04 -0.02 -0.04 1.67 1.48 1wvzA16 ARG 45 HG3 -0.20 0.05 -0.08 -0.04 1.67 1.40 1wvzA16 ARG 45 HD2 -0.09 0.02 -0.11 -0.04 3.22 2.99 1wvzA16 ARG 45 HD3 -0.05 -0.02 -0.07 -0.04 3.22 3.04 1wvzA16 TRP 46 H -0.22 0.16 0.17 -0.55 7.97 7.54 1wvzA16 TRP 46 HA 0.20 0.23 1.06 -0.75 4.62 5.36 1wvzA16 TRP 46 HB2 0.12 -0.00 0.23 -0.04 3.23 3.53 1wvzA16 TRP 46 HB3 0.21 0.02 0.03 -0.04 3.23 3.44 1wvzA16 TRP 46 HD1 -0.04 0.23 0.12 -0.04 7.22 7.49 1wvzA16 TRP 46 HE1 0.24 -0.02 -0.05 -0.04 10.20 10.33 1wvzA16 TRP 46 HE3 0.27 0.10 -0.07 -0.04 7.59 7.84 1wvzA16 TRP 46 HZ2 0.17 -0.01 -0.10 -0.04 7.44 7.46 1wvzA16 TRP 46 HZ3 -0.00 0.00 -0.16 -0.04 7.13 6.93 1wvzA16 TRP 46 HH2 0.05 0.01 -0.16 -0.04 7.19 7.05 1wvzA16 LEU 47 H 0.36 0.54 0.30 -0.55 8.37 9.03 1wvzA16 LEU 47 HA 0.09 0.34 0.94 -0.75 4.35 4.96 1wvzA16 LEU 47 HB2 0.08 -0.01 -0.21 -0.04 1.64 1.47 1wvzA16 LEU 47 HB3 0.11 0.02 0.06 -0.04 1.64 1.79 1wvzA16 LEU 47 HG 0.01 -0.03 -0.32 -0.04 1.64 1.26 1wvzA16 LEU 47 HD13 0.02 0.02 -0.18 -0.04 0.93 0.76 1wvzA16 LEU 47 HD23 0.02 -0.01 -0.22 -0.04 0.89 0.63 1wvzA16 LYS 48 H -0.05 1.09 0.31 -0.55 8.42 9.21 1wvzA16 LYS 48 HA -0.18 0.31 1.20 -0.75 4.32 4.90 1wvzA16 LYS 48 HB2 -0.28 -0.00 0.07 -0.04 1.87 1.62 1wvzA16 LYS 48 HB3 -0.53 0.06 0.09 -0.04 1.79 1.38 1wvzA16 LYS 48 HG2 -0.11 -0.07 -0.19 -0.04 1.46 1.05 1wvzA16 LYS 48 HG3 -0.21 0.09 0.08 -0.04 1.46 1.37 1wvzA16 LYS 48 HD2 -0.33 0.06 -0.08 -0.04 1.69 1.30 1wvzA16 LYS 48 HD3 -0.16 -0.04 -0.13 -0.04 1.68 1.32 1wvzA16 LYS 48 HE2 -0.42 -0.02 -0.06 -0.04 2.99 2.45 1wvzA16 LYS 48 HE3 -0.33 -0.03 -0.08 -0.04 2.99 2.51 1wvzA16 ASN 49 H -0.09 0.31 0.08 -0.55 8.53 8.27 1wvzA16 ASN 49 HA -0.06 0.03 0.29 -0.75 4.76 4.27 1wvzA16 ASN 49 HB2 -0.12 -0.02 -0.16 -0.04 2.88 2.54 1wvzA16 ASN 49 HB3 -0.09 0.08 0.15 -0.04 2.79 2.89 1wvzA16 ASN 49 HD21 -0.09 -0.09 -0.07 -0.04 7.03 6.73 1wvzA16 ASN 49 HD22 -0.07 0.03 -0.00 -0.04 7.74 7.66 1wvzA16 GLY 50 H -0.04 0.02 -0.65 -0.55 8.43 7.21 1wvzA16 GLY 50 HA2 -0.02 -0.02 0.18 -0.51 4.01 3.64 1wvzA16 GLY 50 HA3 -0.03 0.21 0.72 -0.51 4.01 4.40 1wvzA16 LYS 51 H -0.08 0.76 -0.25 -0.55 8.42 8.28 1wvzA16 LYS 51 HA -0.06 0.11 0.79 -0.75 4.32 4.40 1wvzA16 LYS 51 HB2 -0.16 0.13 0.10 -0.04 1.87 1.91 1wvzA16 LYS 51 HB3 -0.25 -0.08 0.07 -0.04 1.79 1.49 1wvzA16 LYS 51 HG2 -0.13 -0.01 0.08 -0.04 1.46 1.36 1wvzA16 LYS 51 HG3 -0.19 -0.02 0.01 -0.04 1.46 1.22 1wvzA16 LYS 51 HD2 -0.75 -0.05 -0.17 -0.04 1.69 0.68 1wvzA16 LYS 51 HD3 -0.52 0.12 -0.08 -0.04 1.68 1.16 1wvzA16 LYS 51 HE2 -0.42 -0.03 -0.01 -0.04 2.99 2.49 1wvzA16 LYS 51 HE3 -1.17 -0.00 -0.02 -0.04 2.99 1.76 1wvzA16 GLU 52 H 0.01 0.19 0.22 -0.55 8.60 8.47 1wvzA16 GLU 52 HA 0.10 0.44 1.12 -0.75 4.29 5.20 1wvzA16 GLU 52 HB2 0.07 -0.04 0.10 -0.04 2.09 2.17 1wvzA16 GLU 52 HB3 0.08 -0.00 0.05 -0.04 1.99 2.08 1wvzA16 GLU 52 HG2 0.04 0.01 -0.10 -0.04 2.34 2.25 1wvzA16 GLU 52 HG3 0.03 -0.07 -0.32 -0.04 2.34 1.94 1wvzA16 PHE 53 H 0.29 0.45 0.22 -0.55 8.34 8.75 1wvzA16 PHE 53 HA 0.04 0.08 0.80 -0.75 4.62 4.78 1wvzA16 PHE 53 HB2 0.08 -0.02 -0.15 -0.04 3.15 3.02 1wvzA16 PHE 53 HB3 0.04 -0.05 -0.17 -0.04 3.06 2.84 1wvzA16 PHE 53 HD2 0.02 0.01 0.06 -0.04 7.28 7.33 1wvzA16 PHE 53 HE2 0.02 -0.15 0.02 -0.04 7.38 7.23 1wvzA16 PHE 53 HZ 0.03 -0.11 0.03 -0.04 7.32 7.23 1wvzA16 LYS 54 H 0.01 0.01 -0.13 -0.55 8.42 7.76 1wvzA16 LYS 54 HA -0.02 0.23 0.67 -0.75 4.32 4.45 1wvzA16 LYS 54 HB2 0.02 0.12 -0.08 -0.04 1.87 1.88 1wvzA16 LYS 54 HB3 0.01 -0.11 0.11 -0.04 1.79 1.77 1wvzA16 LYS 54 HG2 -0.00 -0.07 0.05 -0.04 1.46 1.40 1wvzA16 LYS 54 HG3 0.03 0.06 -0.00 -0.04 1.46 1.51 1wvzA16 LYS 54 HD2 -0.00 0.07 0.02 -0.04 1.69 1.73 1wvzA16 LYS 54 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1wvzA16 LYS 54 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1wvzA16 LYS 54 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1wvzA16 GLN 55 H -0.04 0.19 0.13 -0.55 8.47 8.21 1wvzA16 GLN 55 HA -0.11 0.12 0.41 -0.75 4.36 4.03 1wvzA16 GLN 55 HB2 -0.08 0.05 0.13 -0.04 2.15 2.21 1wvzA16 GLN 55 HB3 -0.04 0.02 0.15 -0.04 2.02 2.11 1wvzA16 GLN 55 HG2 -0.04 -0.16 0.08 -0.04 2.40 2.24 1wvzA16 GLN 55 HG3 -0.07 0.06 -0.16 -0.04 2.39 2.18 1wvzA16 GLN 55 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 1wvzA16 GLN 55 HE22 -0.01 0.02 0.00 -0.04 7.69 7.66 1wvzA16 GLU 56 H -0.16 -0.17 -0.51 -0.55 8.60 7.22 1wvzA16 GLU 56 HA -0.26 0.20 0.68 -0.75 4.29 4.16 1wvzA16 GLU 56 HB2 -0.36 -0.03 0.18 -0.04 2.09 1.84 1wvzA16 GLU 56 HB3 -0.23 0.07 0.15 -0.04 1.99 1.93 1wvzA16 GLU 56 HG2 -0.07 0.03 -0.10 -0.04 2.34 2.16 1wvzA16 GLU 56 HG3 -0.02 -0.11 0.03 -0.04 2.34 2.20 1wvzA16 HIS 57 H -0.34 0.30 -0.61 -0.55 8.41 7.22 1wvzA16 HIS 57 HA -0.36 -0.01 0.20 -0.75 4.63 3.71 1wvzA16 HIS 57 HB2 0.06 -0.09 0.11 -0.04 3.26 3.29 1wvzA16 HIS 57 HB3 -0.02 0.11 0.11 -0.04 3.20 3.35 1wvzA16 HIS 57 HD2 0.08 -0.01 0.04 -0.04 6.97 7.03 1wvzA16 HIS 57 HE1 -0.04 -0.03 -0.04 -0.04 7.75 7.59 1wvzA16 ARG 58 H 0.05 0.04 0.10 -0.55 8.46 8.10 1wvzA16 ARG 58 HA 0.30 0.11 0.60 -0.75 4.34 4.59 1wvzA16 ARG 58 HB2 0.23 -0.06 0.07 -0.04 1.90 2.10 1wvzA16 ARG 58 HB3 0.12 0.04 -0.08 -0.04 1.80 1.84 1wvzA16 ARG 58 HG2 0.16 0.11 -0.11 -0.04 1.67 1.79 1wvzA16 ARG 58 HG3 0.45 0.01 -0.01 -0.04 1.67 2.09 1wvzA16 ARG 58 HD2 0.17 0.00 -0.14 -0.04 3.22 3.21 1wvzA16 ARG 58 HD3 0.10 -0.08 -0.47 -0.04 3.22 2.73 1wvzA16 ILE 59 H 0.11 0.06 0.23 -0.55 8.25 8.10 1wvzA16 ILE 59 HA -0.09 -0.00 0.42 -0.75 4.18 3.75 1wvzA16 ILE 59 HB 0.01 0.03 0.00 -0.04 1.89 1.89 1wvzA16 ILE 59 HG12 0.10 0.04 0.25 -0.04 1.49 1.83 1wvzA16 ILE 59 HG13 0.05 0.03 0.29 -0.04 1.21 1.54 1wvzA16 ILE 59 HG23 0.02 0.02 0.07 -0.04 0.93 1.00 1wvzA16 ILE 59 HD13 0.04 -0.08 0.13 -0.04 0.88 0.92 1wvzA16 GLY 60 H -0.09 0.13 0.16 -0.55 8.43 8.08 1wvzA16 GLY 60 HA2 -0.02 -0.01 0.33 -0.51 4.01 3.80 1wvzA16 GLY 60 HA3 -0.00 0.19 0.75 -0.51 4.01 4.43 1wvzA16 GLY 61 H -0.05 0.38 -0.10 -0.55 8.43 8.11 1wvzA16 GLY 61 HA2 -0.02 -0.05 0.36 -0.51 4.01 3.79 1wvzA16 GLY 61 HA3 -0.00 0.20 0.76 -0.51 4.01 4.46 1wvzA16 TYR 62 H 0.12 0.14 0.13 -0.55 8.29 8.14 1wvzA16 TYR 62 HA 0.02 0.15 0.85 -0.75 4.56 4.82 1wvzA16 TYR 62 HB2 0.10 -0.15 0.14 -0.04 3.06 3.11 1wvzA16 TYR 62 HB3 0.14 0.01 0.23 -0.04 2.98 3.31 1wvzA16 TYR 62 HD2 0.08 0.02 -0.02 -0.04 7.15 7.19 1wvzA16 TYR 62 HE2 0.09 0.00 -0.11 -0.04 6.85 6.79 1wvzA16 LYS 63 H 0.02 0.58 0.32 -0.55 8.42 8.78 1wvzA16 LYS 63 HA -0.26 0.15 0.98 -0.75 4.32 4.43 1wvzA16 LYS 63 HB2 -0.04 0.09 0.10 -0.04 1.87 1.98 1wvzA16 LYS 63 HB3 -0.07 -0.04 -0.05 -0.04 1.79 1.59 1wvzA16 LYS 63 HG2 -0.07 0.02 -0.05 -0.04 1.46 1.32 1wvzA16 LYS 63 HG3 -0.04 -0.03 -0.39 -0.04 1.46 0.96 1wvzA16 LYS 63 HD2 -0.03 -0.03 -0.06 -0.04 1.69 1.53 1wvzA16 LYS 63 HD3 -0.02 -0.00 -0.07 -0.04 1.68 1.54 1wvzA16 LYS 63 HE2 -0.01 0.08 -0.11 -0.04 2.99 2.91 1wvzA16 LYS 63 HE3 -0.01 -0.03 -0.07 -0.04 2.99 2.83 1wvzA16 VAL 64 H -0.21 0.25 0.16 -0.55 8.24 7.90 1wvzA16 VAL 64 HA -0.04 0.08 0.99 -0.75 4.13 4.40 1wvzA16 VAL 64 HB 0.08 0.02 -0.14 -0.04 2.12 2.03 1wvzA16 VAL 64 HG13 -0.05 0.00 -0.03 -0.04 0.97 0.84 1wvzA16 VAL 64 HG23 0.27 0.02 -0.00 -0.04 0.95 1.20 1wvzA16 ARG 65 H 0.03 0.47 0.30 -0.55 8.46 8.70 1wvzA16 ARG 65 HA 0.01 0.08 0.53 -0.75 4.34 4.20 1wvzA16 ARG 65 HB2 0.10 0.02 0.24 -0.04 1.90 2.22 1wvzA16 ARG 65 HB3 0.05 -0.01 0.02 -0.04 1.80 1.81 1wvzA16 ARG 65 HG2 0.03 0.00 -0.04 -0.04 1.67 1.63 1wvzA16 ARG 65 HG3 0.10 -0.09 0.05 -0.04 1.67 1.69 1wvzA16 ARG 65 HD2 0.09 0.03 -0.04 -0.04 3.22 3.26 1wvzA16 ARG 65 HD3 0.11 -0.01 -0.01 -0.04 3.22 3.27 1wvzA16 ASN 66 H -0.02 0.17 0.15 -0.55 8.53 8.29 1wvzA16 ASN 66 HA 0.02 0.18 0.65 -0.75 4.76 4.85 1wvzA16 ASN 66 HB2 -0.02 0.00 0.18 -0.04 2.88 3.01 1wvzA16 ASN 66 HB3 -0.04 0.01 0.27 -0.04 2.79 2.99 1wvzA16 ASN 66 HD21 0.01 0.02 0.02 -0.04 7.03 7.03 1wvzA16 ASN 66 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 1wvzA16 GLN 67 H -0.03 0.21 -0.59 -0.55 8.47 7.51 1wvzA16 GLN 67 HA -0.28 0.21 0.49 -0.75 4.36 4.02 1wvzA16 GLN 67 HB2 -0.27 -0.02 -0.38 -0.04 2.15 1.44 1wvzA16 GLN 67 HB3 -0.49 -0.07 -0.06 -0.04 2.02 1.36 1wvzA16 GLN 67 HG2 -0.68 0.04 0.09 -0.04 2.40 1.80 1wvzA16 GLN 67 HG3 -0.33 0.09 0.09 -0.04 2.39 2.20 1wvzA16 GLN 67 HE21 -0.29 0.04 -0.03 -0.04 6.97 6.64 1wvzA16 GLN 67 HE22 -0.42 -0.02 -0.02 -0.04 7.69 7.19 1wvzA16 HIS 68 H 0.06 0.15 0.07 -0.55 8.41 8.14 1wvzA16 HIS 68 HA 0.16 0.05 0.29 -0.75 4.63 4.38 1wvzA16 HIS 68 HB2 0.12 0.03 0.20 -0.04 3.26 3.57 1wvzA16 HIS 68 HB3 0.08 0.01 -0.00 -0.04 3.20 3.25 1wvzA16 HIS 68 HD2 0.01 -0.02 -0.25 -0.04 6.97 6.66 1wvzA16 HIS 68 HE1 0.01 -0.16 -0.04 -0.04 7.75 7.51 1wvzA16 TRP 69 H 0.21 -0.04 -0.29 -0.55 7.97 7.29 1wvzA16 TRP 69 HA 0.01 0.16 0.83 -0.75 4.62 4.87 1wvzA16 TRP 69 HB2 -0.09 -0.03 -0.11 -0.04 3.23 2.95 1wvzA16 TRP 69 HB3 -0.05 -0.07 0.05 -0.04 3.23 3.12 1wvzA16 TRP 69 HD1 0.03 0.14 0.06 -0.04 7.22 7.41 1wvzA16 TRP 69 HE1 0.03 -0.02 -0.05 -0.04 10.20 10.12 1wvzA16 TRP 69 HE3 -0.05 -0.04 -0.05 -0.04 7.59 7.41 1wvzA16 TRP 69 HZ2 0.00 0.00 -0.04 -0.04 7.44 7.36 1wvzA16 TRP 69 HZ3 -0.03 -0.00 -0.04 -0.04 7.13 7.02 1wvzA16 TRP 69 HH2 -0.01 0.00 -0.03 -0.04 7.19 7.11 1wvzA16 SER 70 H 0.23 0.07 0.12 -0.55 8.46 8.34 1wvzA16 SER 70 HA -0.10 0.17 1.08 -0.75 4.49 4.89 1wvzA16 SER 70 HB2 0.01 -0.04 -0.04 -0.04 3.95 3.85 1wvzA16 SER 70 HB3 -0.08 0.09 -0.01 -0.04 3.93 3.90 1wvzA16 LEU 71 H -0.14 1.03 0.39 -0.55 8.37 9.10 1wvzA16 LEU 71 HA -0.08 0.01 0.92 -0.75 4.35 4.44 1wvzA16 LEU 71 HB2 -0.45 0.02 -0.05 -0.04 1.64 1.12 1wvzA16 LEU 71 HB3 -0.31 -0.01 -0.01 -0.04 1.64 1.27 1wvzA16 LEU 71 HG -0.41 0.19 0.08 -0.04 1.64 1.46 1wvzA16 LEU 71 HD13 -1.30 -0.00 -0.15 -0.04 0.93 -0.56 1wvzA16 LEU 71 HD23 -0.21 -0.00 -0.40 -0.04 0.89 0.24 1wvzA16 ILE 72 H -0.05 0.49 0.25 -0.55 8.25 8.39 1wvzA16 ILE 72 HA -0.01 0.24 1.16 -0.75 4.18 4.81 1wvzA16 ILE 72 HB -0.02 -0.08 -0.06 -0.04 1.89 1.69 1wvzA16 ILE 72 HG12 0.01 0.05 -0.35 -0.04 1.49 1.16 1wvzA16 ILE 72 HG13 -0.01 0.04 -0.19 -0.04 1.21 1.01 1wvzA16 ILE 72 HG23 -0.02 0.03 0.07 -0.04 0.93 0.98 1wvzA16 ILE 72 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.69 1wvzA16 MET 73 H 0.04 0.52 0.28 -0.55 8.47 8.76 1wvzA16 MET 73 HA 0.12 0.14 0.93 -0.75 4.52 4.96 1wvzA16 MET 73 HB2 0.14 0.01 -0.03 -0.04 2.15 2.23 1wvzA16 MET 73 HB3 0.12 -0.06 0.00 -0.04 2.03 2.06 1wvzA16 MET 73 HG2 0.03 0.02 -0.18 -0.04 2.63 2.46 1wvzA16 MET 73 HG3 0.11 0.02 -0.10 -0.04 2.56 2.55 1wvzA16 MET 73 HE3 0.10 -0.01 -0.38 -0.04 2.10 1.76 1wvzA16 GLU 74 H 0.09 0.14 -0.02 -0.55 8.60 8.26 1wvzA16 GLU 74 HA 0.04 0.10 0.94 -0.75 4.29 4.62 1wvzA16 GLU 74 HB2 0.03 0.12 -0.21 -0.04 2.09 1.98 1wvzA16 GLU 74 HB3 0.02 -0.11 -0.25 -0.04 1.99 1.61 1wvzA16 GLU 74 HG2 0.01 0.13 -0.13 -0.04 2.34 2.32 1wvzA16 GLU 74 HG3 0.02 -0.02 -0.15 -0.04 2.34 2.15 1wvzA16 SER 75 H 0.04 0.37 0.06 -0.55 8.46 8.38 1wvzA16 SER 75 HA 0.05 0.13 0.90 -0.75 4.49 4.82 1wvzA16 SER 75 HB2 0.04 0.03 -0.19 -0.04 3.95 3.79 1wvzA16 SER 75 HB3 0.01 -0.06 -0.17 -0.04 3.93 3.67 1wvzA16 VAL 76 H 0.03 0.08 0.18 -0.55 8.24 7.98 1wvzA16 VAL 76 HA 0.01 0.16 0.97 -0.75 4.13 4.52 1wvzA16 VAL 76 HB 0.01 0.03 0.07 -0.04 2.12 2.18 1wvzA16 VAL 76 HG13 0.01 0.05 -0.15 -0.04 0.97 0.84 1wvzA16 VAL 76 HG23 0.02 -0.01 0.06 -0.04 0.95 0.98 1wvzA16 VAL 77 H 0.01 -0.00 0.19 -0.55 8.24 7.89 1wvzA16 VAL 77 HA -0.00 0.24 0.85 -0.75 4.13 4.47 1wvzA16 VAL 77 HB 0.00 0.05 0.07 -0.04 2.12 2.21 1wvzA16 VAL 77 HG13 -0.00 0.02 0.03 -0.04 0.97 0.98 1wvzA16 VAL 77 HG23 0.02 0.00 0.07 -0.04 0.95 1.00 1wvzA16 PRO 78 HA -0.06 0.11 0.36 -0.51 4.44 4.33 1wvzA16 PRO 78 HB2 -0.08 0.07 -0.08 -0.04 2.28 2.14 1wvzA16 PRO 78 HB3 -0.15 0.10 0.09 -0.04 2.02 2.02 1wvzA16 PRO 78 HG2 0.00 0.06 0.10 -0.04 2.03 2.15 1wvzA16 PRO 78 HG3 -0.03 0.10 0.10 -0.04 2.03 2.16 1wvzA16 PRO 78 HD2 0.01 -0.09 0.20 -0.04 3.68 3.76 1wvzA16 PRO 78 HD3 0.01 0.14 0.27 -0.04 3.65 4.04 1wvzA16 SER 79 H -0.02 -0.02 -0.99 -0.55 8.46 6.88 1wvzA16 SER 79 HA -0.03 0.11 0.13 -0.75 4.49 3.94 1wvzA16 SER 79 HB2 0.00 -0.04 -0.26 -0.04 3.95 3.61 1wvzA16 SER 79 HB3 -0.00 0.00 -0.21 -0.04 3.93 3.67 1wvzA16 ASP 80 H -0.03 0.36 -0.62 -0.55 8.40 7.56 1wvzA16 ASP 80 HA -0.02 -0.01 0.30 -0.75 4.63 4.15 1wvzA16 ASP 80 HB2 -0.02 0.04 0.10 -0.04 2.71 2.79 1wvzA16 ASP 80 HB3 -0.04 -0.01 0.02 -0.04 2.70 2.63 1wvzA16 LYS 81 H -0.07 0.50 -0.29 -0.55 8.42 8.01 1wvzA16 LYS 81 HA -0.07 0.06 0.74 -0.75 4.32 4.29 1wvzA16 LYS 81 HB2 -0.10 -0.07 0.00 -0.04 1.87 1.66 1wvzA16 LYS 81 HB3 -0.08 -0.03 0.05 -0.04 1.79 1.69 1wvzA16 LYS 81 HG2 -0.10 -0.08 0.14 -0.04 1.46 1.38 1wvzA16 LYS 81 HG3 -0.13 0.14 0.21 -0.04 1.46 1.63 1wvzA16 LYS 81 HD2 -0.17 -0.08 -0.21 -0.04 1.69 1.19 1wvzA16 LYS 81 HD3 -0.13 0.01 -0.01 -0.04 1.68 1.51 1wvzA16 LYS 81 HE2 -0.22 -0.02 -0.02 -0.04 2.99 2.69 1wvzA16 LYS 81 HE3 -0.24 0.05 0.03 -0.04 2.99 2.79 1wvzA16 GLY 82 H -0.07 0.20 0.11 -0.55 8.43 8.13 1wvzA16 GLY 82 HA2 -0.04 0.16 0.60 -0.51 4.01 4.22 1wvzA16 GLY 82 HA3 -0.02 0.11 0.15 -0.51 4.01 3.74 1wvzA16 ASN 83 H -0.15 0.35 -0.42 -0.55 8.53 7.76 1wvzA16 ASN 83 HA -0.02 0.25 1.10 -0.75 4.76 5.33 1wvzA16 ASN 83 HB2 -0.09 0.06 -0.04 -0.04 2.88 2.77 1wvzA16 ASN 83 HB3 -0.10 -0.12 0.18 -0.04 2.79 2.71 1wvzA16 ASN 83 HD21 -0.05 0.04 0.00 -0.04 7.03 6.98 1wvzA16 ASN 83 HD22 0.02 0.00 -0.03 -0.04 7.74 7.69 1wvzA16 TYR 84 H 0.13 0.51 0.27 -0.55 8.29 8.64 1wvzA16 TYR 84 HA -0.11 0.17 1.08 -0.75 4.56 4.95 1wvzA16 TYR 84 HB2 -0.18 0.04 0.09 -0.04 3.06 2.98 1wvzA16 TYR 84 HB3 -0.56 0.00 -0.05 -0.04 2.98 2.34 1wvzA16 TYR 84 HD2 -0.50 -0.01 -0.14 -0.04 7.15 6.46 1wvzA16 TYR 84 HE2 -0.09 -0.01 -0.13 -0.04 6.85 6.58 1wvzA16 THR 85 H 0.12 0.57 0.40 -0.55 8.28 8.82 1wvzA16 THR 85 HA 0.08 0.29 1.24 -0.75 4.39 5.24 1wvzA16 THR 85 HB 0.11 0.00 0.18 -0.04 4.32 4.56 1wvzA16 THR 85 HG23 0.06 0.03 -0.12 -0.04 1.22 1.14 1wvzA16 CYS 86 H 0.24 0.85 0.33 -0.55 8.50 9.38 1wvzA16 CYS 86 HA 0.56 0.19 0.92 -0.75 4.58 5.50 1wvzA16 CYS 86 HB2 0.73 0.01 0.06 -0.04 2.97 3.74 1wvzA16 CYS 86 HB3 0.27 -0.05 0.12 -0.04 2.97 3.27 1wvzA16 VAL 87 H 0.21 0.50 0.21 -0.55 8.24 8.62 1wvzA16 VAL 87 HA 0.15 0.28 1.12 -0.75 4.13 4.93 1wvzA16 VAL 87 HB 0.03 -0.00 -0.01 -0.04 2.12 2.09 1wvzA16 VAL 87 HG13 0.07 -0.02 -0.14 -0.04 0.97 0.84 1wvzA16 VAL 87 HG23 0.04 0.02 -0.01 -0.04 0.95 0.96 1wvzA16 VAL 88 H 0.15 0.40 0.17 -0.55 8.24 8.40 1wvzA16 VAL 88 HA -0.04 0.13 1.22 -0.75 4.13 4.69 1wvzA16 VAL 88 HB 0.04 0.05 -0.07 -0.04 2.12 2.10 1wvzA16 VAL 88 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.79 1wvzA16 VAL 88 HG23 0.14 0.00 0.05 -0.04 0.95 1.10 1wvzA16 GLU 89 H -0.03 0.45 0.35 -0.55 8.60 8.83 1wvzA16 GLU 89 HA 0.03 0.08 1.11 -0.75 4.29 4.76 1wvzA16 GLU 89 HB2 -0.01 -0.04 -0.00 -0.04 2.09 2.00 1wvzA16 GLU 89 HB3 -0.02 -0.02 0.02 -0.04 1.99 1.94 1wvzA16 GLU 89 HG2 0.02 0.02 0.01 -0.04 2.34 2.34 1wvzA16 GLU 89 HG3 0.00 -0.05 -0.05 -0.04 2.34 2.21 1wvzA16 ASN 90 H 0.03 0.68 0.41 -0.55 8.53 9.10 1wvzA16 ASN 90 HA 0.02 0.17 0.80 -0.75 4.76 4.99 1wvzA16 ASN 90 HB2 0.06 -0.26 -0.02 -0.04 2.88 2.62 1wvzA16 ASN 90 HB3 0.03 0.13 -0.05 -0.04 2.79 2.86 1wvzA16 ASN 90 HD21 0.07 0.00 -0.17 -0.04 7.03 6.89 1wvzA16 ASN 90 HD22 0.05 0.03 -0.44 -0.04 7.74 7.33 1wvzA16 GLU 91 H 0.04 0.17 0.11 -0.55 8.60 8.38 1wvzA16 GLU 91 HA 0.05 0.13 0.47 -0.75 4.29 4.18 1wvzA16 GLU 91 HB2 0.03 -0.01 0.17 -0.04 2.09 2.23 1wvzA16 GLU 91 HB3 0.04 0.12 0.13 -0.04 1.99 2.24 1wvzA16 GLU 91 HG2 0.11 0.03 0.02 -0.04 2.34 2.47 1wvzA16 GLU 91 HG3 0.05 0.01 0.13 -0.04 2.34 2.49 1wvzA16 TYR 92 H 0.16 -0.05 -0.37 -0.55 8.29 7.49 1wvzA16 TYR 92 HA 0.01 0.25 0.88 -0.75 4.56 4.94 1wvzA16 TYR 92 HB2 0.00 -0.05 0.07 -0.04 3.06 3.04 1wvzA16 TYR 92 HB3 0.02 -0.00 0.05 -0.04 2.98 3.00 1wvzA16 TYR 92 HD2 0.01 0.05 0.01 -0.04 7.15 7.17 1wvzA16 TYR 92 HE2 -0.00 0.00 0.03 -0.04 6.85 6.83 1wvzA16 GLY 93 H 0.08 0.26 -0.24 -0.55 8.43 7.98 1wvzA16 GLY 93 HA2 0.00 0.05 0.29 -0.51 4.01 3.85 1wvzA16 GLY 93 HA3 0.03 0.17 0.59 -0.51 4.01 4.28 1wvzA16 SER 94 H 0.02 0.23 0.18 -0.55 8.46 8.34 1wvzA16 SER 94 HA 0.04 0.22 1.09 -0.75 4.49 5.09 1wvzA16 SER 94 HB2 0.02 0.03 -0.11 -0.04 3.95 3.85 1wvzA16 SER 94 HB3 0.02 -0.00 0.02 -0.04 3.93 3.93 1wvzA16 ILE 95 H 0.08 0.66 0.26 -0.55 8.25 8.71 1wvzA16 ILE 95 HA 0.06 0.16 0.97 -0.75 4.18 4.61 1wvzA16 ILE 95 HB 0.35 0.01 -0.02 -0.04 1.89 2.19 1wvzA16 ILE 95 HG12 0.09 -0.11 -0.39 -0.04 1.49 1.03 1wvzA16 ILE 95 HG13 0.14 0.19 0.04 -0.04 1.21 1.54 1wvzA16 ILE 95 HG23 0.16 -0.01 0.07 -0.04 0.93 1.12 1wvzA16 ILE 95 HD13 0.11 -0.00 -0.09 -0.04 0.88 0.86 1wvzA16 ASN 96 H -0.05 0.20 0.20 -0.55 8.53 8.33 1wvzA16 ASN 96 HA 0.13 0.23 1.02 -0.75 4.76 5.38 1wvzA16 ASN 96 HB2 -0.05 -0.01 0.01 -0.04 2.88 2.79 1wvzA16 ASN 96 HB3 0.01 -0.00 -0.05 -0.04 2.79 2.70 1wvzA16 ASN 96 HD21 -0.01 -0.04 -0.05 -0.04 7.03 6.90 1wvzA16 ASN 96 HD22 0.01 0.06 -0.26 -0.04 7.74 7.52 1wvzA16 HIS 97 H 0.17 0.38 0.16 -0.55 8.41 8.57 1wvzA16 HIS 97 HA -0.13 0.12 0.93 -0.75 4.63 4.81 1wvzA16 HIS 97 HB2 0.10 0.00 0.19 -0.04 3.26 3.51 1wvzA16 HIS 97 HB3 -0.11 0.01 0.05 -0.04 3.20 3.11 1wvzA16 HIS 97 HD2 0.06 -0.05 0.02 -0.04 6.97 6.95 1wvzA16 HIS 97 HE1 0.23 -0.01 -0.12 -0.04 7.75 7.80 1wvzA16 THR 98 H -0.28 0.18 0.19 -0.55 8.28 7.83 1wvzA16 THR 98 HA -0.22 0.28 1.18 -0.75 4.39 4.88 1wvzA16 THR 98 HB -0.08 -0.03 -0.04 -0.04 4.32 4.13 1wvzA16 THR 98 HG23 -0.12 -0.00 0.04 -0.04 1.22 1.09 1wvzA16 TYR 99 H -0.01 0.70 0.43 -0.55 8.29 8.86 1wvzA16 TYR 99 HA 0.07 0.07 0.89 -0.75 4.56 4.84 1wvzA16 TYR 99 HB2 0.03 -0.03 0.13 -0.04 3.06 3.15 1wvzA16 TYR 99 HB3 0.06 0.10 0.23 -0.04 2.98 3.34 1wvzA16 TYR 99 HD2 0.13 -0.02 -0.07 -0.04 7.15 7.15 1wvzA16 TYR 99 HE2 0.35 -0.06 -0.09 -0.04 6.85 7.01 1wvzA16 HIS 100 H 0.25 0.05 0.06 -0.55 8.41 8.23 1wvzA16 HIS 100 HA 0.06 0.17 1.00 -0.75 4.63 5.10 1wvzA16 HIS 100 HB2 0.05 -0.10 0.11 -0.04 3.26 3.29 1wvzA16 HIS 100 HB3 0.04 0.05 0.03 -0.04 3.20 3.27 1wvzA16 HIS 100 HD2 0.01 -0.01 -0.00 -0.04 6.97 6.93 1wvzA16 HIS 100 HE1 -0.01 -0.03 -0.05 -0.04 7.75 7.62 1wvzA16 LEU 101 H 0.08 0.37 0.30 -0.55 8.37 8.57 1wvzA16 LEU 101 HA 0.09 0.16 1.03 -0.75 4.35 4.87 1wvzA16 LEU 101 HB2 0.13 -0.10 -0.09 -0.04 1.64 1.54 1wvzA16 LEU 101 HB3 0.08 -0.01 -0.04 -0.04 1.64 1.63 1wvzA16 LEU 101 HG 0.07 -0.04 -0.13 -0.04 1.64 1.50 1wvzA16 LEU 101 HD13 0.01 0.06 -0.16 -0.04 0.93 0.80 1wvzA16 LEU 101 HD23 0.15 -0.05 -0.31 -0.04 0.89 0.63 1wvzA16 ASP 102 H 0.04 0.39 0.31 -0.55 8.40 8.60 1wvzA16 ASP 102 HA -0.02 0.15 1.08 -0.75 4.63 5.09 1wvzA16 ASP 102 HB2 0.00 0.03 -0.01 -0.04 2.71 2.70 1wvzA16 ASP 102 HB3 0.01 -0.07 0.07 -0.04 2.70 2.67 1wvzA16 VAL 103 H -0.02 0.13 0.20 -0.55 8.24 8.01 1wvzA16 VAL 103 HA 0.00 0.21 0.67 -0.75 4.13 4.26 1wvzA16 VAL 103 HB -0.02 0.24 0.06 -0.04 2.12 2.36 1wvzA16 VAL 103 HG13 -0.02 -0.04 0.12 -0.04 0.97 0.99 1wvzA16 VAL 103 HG23 -0.01 -0.03 -0.16 -0.04 0.95 0.71 1wvzA16 VAL 104 H 0.00 0.59 0.21 -0.55 8.24 8.49 1wvzA16 VAL 104 HA -0.00 0.22 0.70 -0.75 4.13 4.30 1wvzA16 VAL 104 HB 0.01 -0.02 -0.16 -0.04 2.12 1.91 1wvzA16 VAL 104 HG13 0.00 -0.00 -0.01 -0.04 0.97 0.91 1wvzA16 VAL 104 HG23 0.01 0.05 -0.37 -0.04 0.95 0.59