============================================================================= 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 -11.651 14.436 -2.873 -99.200 -91.000 TRP 8 1.040 -9.733 5.166 -1.027 -99.200 -91.000 TRP6 8 1.020 -8.650 3.379 -2.122 -99.200 -91.000 HIS 19 0.900 -4.825 -10.117 -5.279 -99.200 -91.000 PHE 29 1.000 0.316 -5.556 -0.090 -99.200 -91.000 TRP 43 1.040 4.074 1.496 1.824 -99.200 -91.000 TRP6 43 1.020 5.525 3.299 2.285 -99.200 -91.000 PHE 50 1.000 10.610 -3.533 5.322 -99.200 -91.000 HIS 54 0.900 16.422 1.173 3.822 -99.200 -91.000 TYR 59 0.840 12.940 0.476 -2.807 -99.200 -91.000 HIS 65 0.900 -0.344 9.826 -7.419 -99.200 -91.000 TRP 66 1.040 -3.040 4.960 -10.262 -99.200 -91.000 TRP6 66 1.020 -2.399 6.006 -12.277 -99.200 -91.000 TYR 81 0.840 -0.150 -3.244 2.268 -99.200 -91.000 TYR 89 0.840 -7.815 20.224 4.699 -99.200 -91.000 HIS 94 0.900 -7.572 3.643 3.176 -99.200 -91.000 TYR 96 0.840 -5.966 -2.418 1.022 -99.200 -91.000 HIS 97 0.900 -9.489 -8.701 6.125 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wvzA13 ASN 4 H -0.02 0.15 0.01 -0.55 8.53 8.13 1wvzA13 ASN 4 HA -0.02 -0.08 0.22 -0.75 4.76 4.12 1wvzA13 ASN 4 HB2 -0.02 -0.02 0.16 -0.04 2.88 2.96 1wvzA13 ASN 4 HB3 -0.03 0.02 0.06 -0.04 2.79 2.80 1wvzA13 ASN 4 HD21 -0.01 -0.00 0.05 -0.04 7.03 7.02 1wvzA13 ASN 4 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.71 1wvzA13 ASN 5 H -0.03 0.10 0.02 -0.55 8.53 8.07 1wvzA13 ASN 5 HA -0.04 0.25 0.88 -0.75 4.76 5.10 1wvzA13 ASN 5 HB2 -0.05 0.08 0.09 -0.04 2.88 2.97 1wvzA13 ASN 5 HB3 -0.04 -0.01 0.17 -0.04 2.79 2.88 1wvzA13 ASN 5 HD21 -0.03 0.03 -0.01 -0.04 7.03 6.97 1wvzA13 ASN 5 HD22 -0.03 0.02 -0.04 -0.04 7.74 7.66 1wvzA13 LYS 6 H -0.05 0.14 0.15 -0.55 8.42 8.10 1wvzA13 LYS 6 HA -0.06 0.16 0.68 -0.75 4.32 4.35 1wvzA13 LYS 6 HB2 -0.06 0.02 0.24 -0.04 1.87 2.03 1wvzA13 LYS 6 HB3 -0.05 -0.32 0.14 -0.04 1.79 1.51 1wvzA13 LYS 6 HG2 -0.05 0.01 0.05 -0.04 1.46 1.43 1wvzA13 LYS 6 HG3 -0.05 0.26 0.10 -0.04 1.46 1.73 1wvzA13 LYS 6 HD2 -0.04 0.04 -0.08 -0.04 1.69 1.57 1wvzA13 LYS 6 HD3 -0.04 -0.08 0.12 -0.04 1.68 1.63 1wvzA13 LYS 6 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.95 1wvzA13 LYS 6 HE3 -0.03 0.03 -0.00 -0.04 2.99 2.95 1wvzA13 ARG 7 H -0.06 0.29 0.18 -0.55 8.46 8.31 1wvzA13 ARG 7 HA 0.05 0.04 0.70 -0.75 4.34 4.38 1wvzA13 ARG 7 HB2 -0.03 -0.01 -0.01 -0.04 1.90 1.81 1wvzA13 ARG 7 HB3 0.00 0.10 -0.04 -0.04 1.80 1.82 1wvzA13 ARG 7 HG2 0.04 0.00 -0.09 -0.04 1.67 1.58 1wvzA13 ARG 7 HG3 0.05 0.08 0.02 -0.04 1.67 1.78 1wvzA13 ARG 7 HD2 -0.04 0.17 -0.53 -0.04 3.22 2.78 1wvzA13 ARG 7 HD3 -0.03 0.08 -0.92 -0.04 3.22 2.31 1wvzA13 ALA 8 H 0.03 0.04 0.06 -0.55 8.40 7.98 1wvzA13 ALA 8 HA -0.11 0.07 0.27 -0.75 4.34 3.82 1wvzA13 ALA 8 HB3 -0.14 0.01 -0.05 -0.04 1.41 1.19 1wvzA13 PRO 9 HA -0.23 0.07 0.55 -0.51 4.44 4.33 1wvzA13 PRO 9 HB2 -0.20 0.05 -0.47 -0.04 2.28 1.63 1wvzA13 PRO 9 HB3 -0.19 0.01 -0.20 -0.04 2.02 1.59 1wvzA13 PRO 9 HG2 -0.21 0.01 -0.08 -0.04 2.03 1.71 1wvzA13 PRO 9 HG3 -0.17 0.04 -0.05 -0.04 2.03 1.81 1wvzA13 PRO 9 HD2 -0.15 0.08 0.07 -0.04 3.68 3.63 1wvzA13 PRO 9 HD3 -0.14 0.04 0.06 -0.04 3.65 3.57 1wvzA13 TYR 10 H -0.05 0.77 0.30 -0.55 8.29 8.77 1wvzA13 TYR 10 HA 0.03 0.02 0.60 -0.75 4.56 4.45 1wvzA13 TYR 10 HB2 0.00 0.03 0.15 -0.04 3.06 3.20 1wvzA13 TYR 10 HB3 0.05 0.02 0.05 -0.04 2.98 3.07 1wvzA13 TYR 10 HD2 0.01 0.01 0.04 -0.04 7.15 7.17 1wvzA13 TYR 10 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.74 1wvzA13 TRP 11 H 0.36 0.07 0.15 -0.55 7.97 8.00 1wvzA13 TRP 11 HA 0.06 0.20 0.51 -0.75 4.62 4.63 1wvzA13 TRP 11 HB2 0.04 -0.05 0.13 -0.04 3.23 3.31 1wvzA13 TRP 11 HB3 0.03 0.01 -0.13 -0.04 3.23 3.09 1wvzA13 TRP 11 HD1 -0.02 -0.01 0.01 -0.04 7.22 7.16 1wvzA13 TRP 11 HE1 -0.84 -0.01 -0.05 -0.04 10.20 9.25 1wvzA13 TRP 11 HE3 0.04 -0.17 0.08 -0.04 7.59 7.50 1wvzA13 TRP 11 HZ2 -0.18 -0.01 -0.03 -0.04 7.44 7.17 1wvzA13 TRP 11 HZ3 0.07 -0.03 0.01 -0.04 7.13 7.14 1wvzA13 TRP 11 HH2 0.15 0.04 -0.01 -0.04 7.19 7.33 1wvzA13 THR 12 H 0.50 0.41 0.15 -0.55 8.28 8.79 1wvzA13 THR 12 HA 0.20 0.21 0.90 -0.75 4.39 4.94 1wvzA13 THR 12 HB 0.23 -0.02 0.00 -0.04 4.32 4.49 1wvzA13 THR 12 HG23 0.12 0.02 -0.05 -0.04 1.22 1.27 1wvzA13 ASN 13 H 0.40 0.13 0.14 -0.55 8.53 8.66 1wvzA13 ASN 13 HA 0.15 0.15 0.76 -0.75 4.76 5.06 1wvzA13 ASN 13 HB2 0.27 0.02 -0.01 -0.04 2.88 3.12 1wvzA13 ASN 13 HB3 0.13 0.04 0.02 -0.04 2.79 2.94 1wvzA13 ASN 13 HD21 0.10 0.02 -0.02 -0.04 7.03 7.09 1wvzA13 ASN 13 HD22 0.13 0.01 -0.04 -0.04 7.74 7.79 1wvzA13 THR 14 H 0.03 0.16 0.12 -0.55 8.28 8.04 1wvzA13 THR 14 HA -0.28 0.09 0.46 -0.75 4.39 3.90 1wvzA13 THR 14 HB -0.13 -0.14 0.02 -0.04 4.32 4.03 1wvzA13 THR 14 HG23 -0.08 0.04 0.03 -0.04 1.22 1.18 1wvzA13 GLU 15 H -0.57 0.22 0.22 -0.55 8.60 7.92 1wvzA13 GLU 15 HA -0.13 0.22 0.40 -0.75 4.29 4.03 1wvzA13 GLU 15 HB2 -0.47 0.01 0.04 -0.04 2.09 1.63 1wvzA13 GLU 15 HB3 -0.11 0.14 0.07 -0.04 1.99 2.06 1wvzA13 GLU 15 HG2 -0.36 -0.17 0.13 -0.04 2.34 1.91 1wvzA13 GLU 15 HG3 0.05 0.04 -0.01 -0.04 2.34 2.38 1wvzA13 LYS 16 H -0.20 0.09 -0.12 -0.55 8.42 7.63 1wvzA13 LYS 16 HA -0.08 0.05 0.59 -0.75 4.32 4.12 1wvzA13 LYS 16 HB2 -0.07 0.06 0.16 -0.04 1.87 1.99 1wvzA13 LYS 16 HB3 -0.09 0.03 0.14 -0.04 1.79 1.82 1wvzA13 LYS 16 HG2 -0.12 -0.16 -0.02 -0.04 1.46 1.12 1wvzA13 LYS 16 HG3 -0.07 0.08 -0.15 -0.04 1.46 1.28 1wvzA13 LYS 16 HD2 -0.08 0.05 0.02 -0.04 1.69 1.64 1wvzA13 LYS 16 HD3 -0.12 -0.01 0.05 -0.04 1.68 1.56 1wvzA13 LYS 16 HE2 -0.14 -0.00 0.03 -0.04 2.99 2.83 1wvzA13 LYS 16 HE3 -0.09 -0.02 -0.00 -0.04 2.99 2.84 1wvzA13 MET 17 H -0.09 0.16 -0.68 -0.55 8.47 7.31 1wvzA13 MET 17 HA -0.02 0.23 0.83 -0.75 4.52 4.81 1wvzA13 MET 17 HB2 -0.03 0.06 0.03 -0.04 2.15 2.16 1wvzA13 MET 17 HB3 -0.01 0.04 0.14 -0.04 2.03 2.15 1wvzA13 MET 17 HG2 -0.04 0.02 -0.20 -0.04 2.63 2.38 1wvzA13 MET 17 HG3 -0.04 -0.06 -0.03 -0.04 2.56 2.39 1wvzA13 MET 17 HE3 -0.02 -0.01 0.01 -0.04 2.10 2.04 1wvzA13 GLU 18 H -0.06 0.10 -0.35 -0.55 8.60 7.73 1wvzA13 GLU 18 HA 0.07 0.11 0.25 -0.75 4.29 3.97 1wvzA13 GLU 18 HB2 0.02 0.24 -0.02 -0.04 2.09 2.29 1wvzA13 GLU 18 HB3 0.00 -0.03 -0.09 -0.04 1.99 1.84 1wvzA13 GLU 18 HG2 -0.01 -0.06 0.07 -0.04 2.34 2.30 1wvzA13 GLU 18 HG3 -0.03 0.02 0.09 -0.04 2.34 2.39 1wvzA13 LYS 19 H -0.07 0.01 -0.03 -0.55 8.42 7.78 1wvzA13 LYS 19 HA -0.16 0.12 0.53 -0.75 4.32 4.06 1wvzA13 LYS 19 HB2 -1.47 -0.05 -0.00 -0.04 1.87 0.30 1wvzA13 LYS 19 HB3 -0.35 -0.02 0.17 -0.04 1.79 1.55 1wvzA13 LYS 19 HG2 -0.19 -0.22 -0.48 -0.04 1.46 0.53 1wvzA13 LYS 19 HG3 -0.30 -0.12 0.02 -0.04 1.46 1.01 1wvzA13 LYS 19 HD2 0.16 0.18 -0.09 -0.04 1.69 1.90 1wvzA13 LYS 19 HD3 -0.02 0.05 0.17 -0.04 1.68 1.84 1wvzA13 LYS 19 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 1wvzA13 LYS 19 HE3 0.00 -0.16 -0.23 -0.04 2.99 2.56 1wvzA13 ARG 20 H -0.16 0.37 0.23 -0.55 8.46 8.35 1wvzA13 ARG 20 HA 0.30 -0.08 0.64 -0.75 4.34 4.43 1wvzA13 ARG 20 HB2 0.02 -0.05 0.36 -0.04 1.90 2.19 1wvzA13 ARG 20 HB3 0.13 -0.05 0.28 -0.04 1.80 2.12 1wvzA13 ARG 20 HG2 0.33 0.20 0.17 -0.04 1.67 2.33 1wvzA13 ARG 20 HG3 -0.09 0.07 -0.16 -0.04 1.67 1.45 1wvzA13 ARG 20 HD2 -0.03 -0.03 0.16 -0.04 3.22 3.28 1wvzA13 ARG 20 HD3 0.03 0.07 0.14 -0.04 3.22 3.41 1wvzA13 LEU 21 H 0.05 0.06 0.16 -0.55 8.37 8.10 1wvzA13 LEU 21 HA 0.14 0.46 0.65 -0.75 4.35 4.85 1wvzA13 LEU 21 HB2 0.03 -0.08 0.22 -0.04 1.64 1.76 1wvzA13 LEU 21 HB3 0.03 -0.01 0.20 -0.04 1.64 1.81 1wvzA13 LEU 21 HG 0.06 0.11 0.02 -0.04 1.64 1.79 1wvzA13 LEU 21 HD13 0.04 -0.02 0.03 -0.04 0.93 0.94 1wvzA13 LEU 21 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 1wvzA13 HIS 22 H 0.17 0.46 0.42 -0.55 8.41 8.91 1wvzA13 HIS 22 HA 0.01 0.12 0.76 -0.75 4.63 4.76 1wvzA13 HIS 22 HB2 0.02 0.08 -0.44 -0.04 3.26 2.88 1wvzA13 HIS 22 HB3 0.00 0.01 -0.16 -0.04 3.20 3.00 1wvzA13 HIS 22 HD2 -0.02 -0.02 -0.17 -0.04 6.97 6.71 1wvzA13 HIS 22 HE1 -0.06 -0.02 0.03 -0.04 7.75 7.66 1wvzA13 ALA 23 H -0.52 0.16 0.12 -0.55 8.40 7.60 1wvzA13 ALA 23 HA -0.02 0.14 0.84 -0.75 4.34 4.55 1wvzA13 ALA 23 HB3 -0.12 0.00 0.06 -0.04 1.41 1.31 1wvzA13 VAL 24 H 0.03 0.43 0.25 -0.55 8.24 8.39 1wvzA13 VAL 24 HA 0.02 0.21 0.93 -0.75 4.13 4.53 1wvzA13 VAL 24 HB 0.04 0.08 0.08 -0.04 2.12 2.27 1wvzA13 VAL 24 HG13 0.01 0.00 -0.16 -0.04 0.97 0.79 1wvzA13 VAL 24 HG23 0.07 -0.07 -0.24 -0.04 0.95 0.67 1wvzA13 PRO 25 HA -0.00 0.05 0.55 -0.51 4.44 4.52 1wvzA13 PRO 25 HB2 -0.01 0.10 -0.05 -0.04 2.28 2.28 1wvzA13 PRO 25 HB3 -0.01 -0.02 0.05 -0.04 2.02 2.00 1wvzA13 PRO 25 HG2 -0.01 -0.02 0.07 -0.04 2.03 2.03 1wvzA13 PRO 25 HG3 -0.01 0.01 0.05 -0.04 2.03 2.04 1wvzA13 PRO 25 HD2 -0.01 0.11 0.19 -0.04 3.68 3.94 1wvzA13 PRO 25 HD3 0.00 0.26 0.06 -0.04 3.65 3.93 1wvzA13 ALA 26 H 0.00 0.37 0.21 -0.55 8.40 8.43 1wvzA13 ALA 26 HA 0.01 0.03 0.41 -0.75 4.34 4.03 1wvzA13 ALA 26 HB3 0.01 -0.00 0.09 -0.04 1.41 1.46 1wvzA13 ALA 27 H 0.00 0.24 0.30 -0.55 8.40 8.39 1wvzA13 ALA 27 HA 0.00 -0.09 0.43 -0.75 4.34 3.93 1wvzA13 ALA 27 HB3 0.00 -0.03 -0.01 -0.04 1.41 1.33 1wvzA13 ASN 28 H -0.00 0.27 -0.14 -0.55 8.53 8.11 1wvzA13 ASN 28 HA -0.01 0.12 0.88 -0.75 4.76 5.00 1wvzA13 ASN 28 HB2 -0.01 0.05 -0.19 -0.04 2.88 2.70 1wvzA13 ASN 28 HB3 -0.01 0.11 -0.03 -0.04 2.79 2.81 1wvzA13 ASN 28 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 1wvzA13 ASN 28 HD22 -0.01 -0.06 0.01 -0.04 7.74 7.64 1wvzA13 THR 29 H -0.02 0.10 0.10 -0.55 8.28 7.91 1wvzA13 THR 29 HA -0.01 -0.09 0.65 -0.75 4.39 4.19 1wvzA13 THR 29 HB -0.01 -0.01 -0.06 -0.04 4.32 4.21 1wvzA13 THR 29 HG23 -0.02 -0.00 -0.01 -0.04 1.22 1.14 1wvzA13 VAL 30 H -0.04 0.82 0.40 -0.55 8.24 8.87 1wvzA13 VAL 30 HA -0.23 0.13 0.80 -0.75 4.13 4.08 1wvzA13 VAL 30 HB -0.10 -0.07 0.09 -0.04 2.12 2.00 1wvzA13 VAL 30 HG13 -0.72 0.02 -0.12 -0.04 0.97 0.11 1wvzA13 VAL 30 HG23 0.02 0.01 -0.03 -0.04 0.95 0.91 1wvzA13 LYS 31 H -0.37 0.22 0.15 -0.55 8.42 7.87 1wvzA13 LYS 31 HA -0.19 0.08 0.75 -0.75 4.32 4.21 1wvzA13 LYS 31 HB2 -0.13 -0.01 -0.00 -0.04 1.87 1.68 1wvzA13 LYS 31 HB3 -0.25 0.04 0.15 -0.04 1.79 1.68 1wvzA13 LYS 31 HG2 -0.10 -0.05 -0.15 -0.04 1.46 1.13 1wvzA13 LYS 31 HG3 -0.11 -0.02 -0.07 -0.04 1.46 1.22 1wvzA13 LYS 31 HD2 -0.39 0.02 -0.12 -0.04 1.69 1.15 1wvzA13 LYS 31 HD3 -0.14 -0.10 -0.47 -0.04 1.68 0.93 1wvzA13 LYS 31 HE2 -0.27 0.14 -0.04 -0.04 2.99 2.79 1wvzA13 LYS 31 HE3 -0.10 -0.05 -0.07 -0.04 2.99 2.74 1wvzA13 PHE 32 H -0.01 0.49 0.27 -0.55 8.34 8.54 1wvzA13 PHE 32 HA -0.02 0.19 0.95 -0.75 4.62 4.98 1wvzA13 PHE 32 HB2 -0.07 0.05 0.10 -0.04 3.15 3.19 1wvzA13 PHE 32 HB3 0.05 -0.01 -0.08 -0.04 3.06 2.98 1wvzA13 PHE 32 HD2 -0.15 0.02 -0.07 -0.04 7.28 7.04 1wvzA13 PHE 32 HE2 -0.07 0.01 -0.12 -0.04 7.38 7.17 1wvzA13 PHE 32 HZ -0.06 0.01 -0.15 -0.04 7.32 7.08 1wvzA13 ARG 33 H 0.22 0.25 0.17 -0.55 8.46 8.55 1wvzA13 ARG 33 HA 0.22 0.09 1.08 -0.75 4.34 4.97 1wvzA13 ARG 33 HB2 0.16 0.02 -0.01 -0.04 1.90 2.03 1wvzA13 ARG 33 HB3 0.13 0.08 0.16 -0.04 1.80 2.13 1wvzA13 ARG 33 HG2 0.01 0.01 -0.01 -0.04 1.67 1.64 1wvzA13 ARG 33 HG3 0.01 0.07 0.00 -0.04 1.67 1.70 1wvzA13 ARG 33 HD2 0.05 -0.07 -0.22 -0.04 3.22 2.94 1wvzA13 ARG 33 HD3 -0.04 0.00 -0.20 -0.04 3.22 2.94 1wvzA13 CYS 34 H 0.24 0.61 0.06 -0.55 8.50 8.86 1wvzA13 CYS 34 HA 0.31 0.11 0.49 -0.75 4.58 4.73 1wvzA13 CYS 34 HB2 0.26 -0.05 -0.40 -0.04 2.97 2.74 1wvzA13 CYS 34 HB3 0.01 -0.02 0.03 -0.04 2.97 2.94 1wvzA13 PRO 35 HA 0.17 0.08 0.41 -0.51 4.44 4.59 1wvzA13 PRO 35 HB2 0.28 -0.10 0.08 -0.04 2.28 2.49 1wvzA13 PRO 35 HB3 0.50 0.07 0.11 -0.04 2.02 2.67 1wvzA13 PRO 35 HG2 0.57 -0.01 0.18 -0.04 2.03 2.74 1wvzA13 PRO 35 HG3 0.33 0.06 0.05 -0.04 2.03 2.42 1wvzA13 PRO 35 HD2 0.53 0.15 -0.04 -0.04 3.68 4.28 1wvzA13 PRO 35 HD3 0.28 0.12 0.04 -0.04 3.65 4.06 1wvzA13 ALA 36 H -0.17 0.25 0.04 -0.55 8.40 7.98 1wvzA13 ALA 36 HA -0.19 0.17 0.62 -0.75 4.34 4.19 1wvzA13 ALA 36 HB3 -0.48 0.01 -0.39 -0.04 1.41 0.52 1wvzA13 GLY 37 H -0.02 0.28 0.09 -0.55 8.43 8.24 1wvzA13 GLY 37 HA2 -0.11 0.10 0.59 -0.51 4.01 4.09 1wvzA13 GLY 37 HA3 -0.02 -0.01 0.33 -0.51 4.01 3.79 1wvzA13 GLY 38 H -0.12 0.24 0.14 -0.55 8.43 8.15 1wvzA13 GLY 38 HA2 -0.01 0.00 0.33 -0.51 4.01 3.83 1wvzA13 GLY 38 HA3 -0.12 0.03 0.52 -0.51 4.01 3.93 1wvzA13 ASN 39 H -0.13 0.33 0.06 -0.55 8.53 8.24 1wvzA13 ASN 39 HA -0.09 0.07 0.48 -0.75 4.76 4.47 1wvzA13 ASN 39 HB2 -0.08 0.38 0.28 -0.04 2.88 3.43 1wvzA13 ASN 39 HB3 -0.08 0.09 0.29 -0.04 2.79 3.04 1wvzA13 ASN 39 HD21 -0.19 -0.06 -0.02 -0.04 7.03 6.72 1wvzA13 ASN 39 HD22 -0.16 -0.01 -0.43 -0.04 7.74 7.09 1wvzA13 PRO 40 HA -0.20 0.16 0.53 -0.51 4.44 4.42 1wvzA13 PRO 40 HB2 -0.05 0.01 0.08 -0.04 2.28 2.28 1wvzA13 PRO 40 HB3 -0.07 0.01 0.10 -0.04 2.02 2.02 1wvzA13 PRO 40 HG2 -0.05 0.08 -0.11 -0.04 2.03 1.91 1wvzA13 PRO 40 HG3 -0.05 -0.01 0.03 -0.04 2.03 1.97 1wvzA13 PRO 40 HD2 -0.07 0.31 0.12 -0.04 3.68 4.00 1wvzA13 PRO 40 HD3 -0.07 0.08 0.19 -0.04 3.65 3.81 1wvzA13 MET 41 H -0.11 0.04 -0.41 -0.55 8.47 7.44 1wvzA13 MET 41 HA -0.06 0.27 0.85 -0.75 4.52 4.82 1wvzA13 MET 41 HB2 -0.05 0.03 -0.14 -0.04 2.15 1.95 1wvzA13 MET 41 HB3 -0.06 -0.14 0.03 -0.04 2.03 1.82 1wvzA13 MET 41 HG2 -0.04 -0.11 -0.02 -0.04 2.63 2.42 1wvzA13 MET 41 HG3 -0.04 0.10 -0.13 -0.04 2.56 2.45 1wvzA13 MET 41 HE3 -0.01 -0.00 -0.04 -0.04 2.10 2.00 1wvzA13 PRO 42 HA -0.11 0.02 0.58 -0.51 4.44 4.42 1wvzA13 PRO 42 HB2 -0.07 0.02 -0.03 -0.04 2.28 2.15 1wvzA13 PRO 42 HB3 -0.19 0.04 -0.01 -0.04 2.02 1.82 1wvzA13 PRO 42 HG2 0.01 0.12 0.08 -0.04 2.03 2.20 1wvzA13 PRO 42 HG3 -0.23 0.08 -0.06 -0.04 2.03 1.77 1wvzA13 PRO 42 HD2 -0.04 0.07 0.09 -0.04 3.68 3.76 1wvzA13 PRO 42 HD3 -0.18 0.13 -0.66 -0.04 3.65 2.91 1wvzA13 THR 43 H -0.10 0.38 0.24 -0.55 8.28 8.26 1wvzA13 THR 43 HA -0.07 0.15 0.99 -0.75 4.39 4.71 1wvzA13 THR 43 HB -0.09 0.01 0.11 -0.04 4.32 4.31 1wvzA13 THR 43 HG23 -0.06 -0.01 -0.06 -0.04 1.22 1.05 1wvzA13 MET 44 H -0.21 0.24 0.14 -0.55 8.47 8.09 1wvzA13 MET 44 HA -0.31 0.13 1.26 -0.75 4.52 4.85 1wvzA13 MET 44 HB2 -0.46 0.03 -0.12 -0.04 2.15 1.56 1wvzA13 MET 44 HB3 -0.21 -0.02 -0.07 -0.04 2.03 1.70 1wvzA13 MET 44 HG2 -0.07 0.15 -0.07 -0.04 2.63 2.59 1wvzA13 MET 44 HG3 -0.28 -0.05 0.10 -0.04 2.56 2.28 1wvzA13 MET 44 HE3 0.08 -0.00 -0.21 -0.04 2.10 1.93 1wvzA13 ARG 45 H -0.47 0.99 0.47 -0.55 8.46 8.90 1wvzA13 ARG 45 HA -0.89 0.15 0.99 -0.75 4.34 3.83 1wvzA13 ARG 45 HB2 -0.25 0.01 0.13 -0.04 1.90 1.75 1wvzA13 ARG 45 HB3 -0.14 -0.02 0.03 -0.04 1.80 1.63 1wvzA13 ARG 45 HG2 -0.11 -0.01 -0.04 -0.04 1.67 1.47 1wvzA13 ARG 45 HG3 -0.26 -0.02 -0.33 -0.04 1.67 1.02 1wvzA13 ARG 45 HD2 -0.10 -0.00 -0.08 -0.04 3.22 2.99 1wvzA13 ARG 45 HD3 -0.16 0.02 -0.04 -0.04 3.22 3.00 1wvzA13 TRP 46 H 0.29 0.20 0.22 -0.55 7.97 8.14 1wvzA13 TRP 46 HA -0.17 0.22 1.05 -0.75 4.62 4.97 1wvzA13 TRP 46 HB2 0.10 -0.01 0.21 -0.04 3.23 3.49 1wvzA13 TRP 46 HB3 0.17 0.04 0.01 -0.04 3.23 3.40 1wvzA13 TRP 46 HD1 0.27 0.03 -0.14 -0.04 7.22 7.34 1wvzA13 TRP 46 HE1 0.14 -0.02 -0.16 -0.04 10.20 10.12 1wvzA13 TRP 46 HE3 0.03 0.10 0.32 -0.04 7.59 8.01 1wvzA13 TRP 46 HZ2 0.06 -0.01 -0.03 -0.04 7.44 7.42 1wvzA13 TRP 46 HZ3 -0.01 -0.09 0.20 -0.04 7.13 7.20 1wvzA13 TRP 46 HH2 0.01 -0.04 0.11 -0.04 7.19 7.23 1wvzA13 LEU 47 H -0.33 0.52 0.30 -0.55 8.37 8.32 1wvzA13 LEU 47 HA -0.00 0.37 1.03 -0.75 4.35 5.00 1wvzA13 LEU 47 HB2 -0.15 0.00 -0.07 -0.04 1.64 1.39 1wvzA13 LEU 47 HB3 -0.15 -0.08 -0.01 -0.04 1.64 1.36 1wvzA13 LEU 47 HG -0.06 -0.03 -0.14 -0.04 1.64 1.37 1wvzA13 LEU 47 HD13 -0.01 -0.02 -0.40 -0.04 0.93 0.45 1wvzA13 LEU 47 HD23 -0.01 0.02 -0.20 -0.04 0.89 0.66 1wvzA13 LYS 48 H -0.01 1.08 0.38 -0.55 8.42 9.31 1wvzA13 LYS 48 HA -0.04 0.17 1.20 -0.75 4.32 4.90 1wvzA13 LYS 48 HB2 0.06 0.02 0.05 -0.04 1.87 1.95 1wvzA13 LYS 48 HB3 0.17 0.03 0.12 -0.04 1.79 2.07 1wvzA13 LYS 48 HG2 0.13 -0.08 -0.17 -0.04 1.46 1.29 1wvzA13 LYS 48 HG3 0.02 0.09 0.10 -0.04 1.46 1.63 1wvzA13 LYS 48 HD2 -0.04 -0.04 -0.12 -0.04 1.69 1.45 1wvzA13 LYS 48 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.54 1wvzA13 LYS 48 HE2 0.09 -0.03 -0.12 -0.04 2.99 2.89 1wvzA13 LYS 48 HE3 0.17 0.10 -0.08 -0.04 2.99 3.15 1wvzA13 ASN 49 H -0.02 0.22 0.04 -0.55 8.53 8.23 1wvzA13 ASN 49 HA -0.02 0.00 0.30 -0.75 4.76 4.29 1wvzA13 ASN 49 HB2 0.01 -0.04 0.04 -0.04 2.88 2.85 1wvzA13 ASN 49 HB3 0.00 0.13 -0.08 -0.04 2.79 2.80 1wvzA13 ASN 49 HD21 -0.01 -0.03 0.04 -0.04 7.03 6.99 1wvzA13 ASN 49 HD22 -0.01 0.00 0.02 -0.04 7.74 7.71 1wvzA13 GLY 50 H -0.03 0.01 -0.43 -0.55 8.43 7.43 1wvzA13 GLY 50 HA2 -0.02 -0.04 0.19 -0.51 4.01 3.64 1wvzA13 GLY 50 HA3 -0.01 0.13 0.55 -0.51 4.01 4.17 1wvzA13 LYS 51 H -0.01 0.12 -0.29 -0.55 8.42 7.69 1wvzA13 LYS 51 HA 0.02 0.15 0.98 -0.75 4.32 4.71 1wvzA13 LYS 51 HB2 -0.02 0.04 -0.06 -0.04 1.87 1.80 1wvzA13 LYS 51 HB3 -0.01 0.09 0.19 -0.04 1.79 2.01 1wvzA13 LYS 51 HG2 0.00 0.02 0.01 -0.04 1.46 1.46 1wvzA13 LYS 51 HG3 -0.08 -0.04 -0.01 -0.04 1.46 1.29 1wvzA13 LYS 51 HD2 -0.17 -0.01 -0.10 -0.04 1.69 1.37 1wvzA13 LYS 51 HD3 -0.03 -0.09 -0.49 -0.04 1.68 1.03 1wvzA13 LYS 51 HE2 -0.93 -0.07 -0.20 -0.04 2.99 1.76 1wvzA13 LYS 51 HE3 -0.01 0.28 -0.30 -0.04 2.99 2.92 1wvzA13 GLU 52 H 0.08 0.20 0.18 -0.55 8.60 8.51 1wvzA13 GLU 52 HA 0.14 0.46 1.19 -0.75 4.29 5.33 1wvzA13 GLU 52 HB2 0.13 0.03 0.08 -0.04 2.09 2.29 1wvzA13 GLU 52 HB3 0.06 -0.05 -0.01 -0.04 1.99 1.95 1wvzA13 GLU 52 HG2 0.09 -0.03 0.13 -0.04 2.34 2.49 1wvzA13 GLU 52 HG3 0.12 -0.02 -0.18 -0.04 2.34 2.22 1wvzA13 PHE 53 H 0.35 0.44 0.31 -0.55 8.34 8.89 1wvzA13 PHE 53 HA 0.00 0.13 0.88 -0.75 4.62 4.88 1wvzA13 PHE 53 HB2 0.02 -0.02 -0.18 -0.04 3.15 2.93 1wvzA13 PHE 53 HB3 -0.15 0.03 -0.10 -0.04 3.06 2.79 1wvzA13 PHE 53 HD2 -0.06 0.15 0.13 -0.04 7.28 7.45 1wvzA13 PHE 53 HE2 -0.02 -0.13 0.00 -0.04 7.38 7.19 1wvzA13 PHE 53 HZ -0.01 -0.05 -0.06 -0.04 7.32 7.15 1wvzA13 LYS 54 H -0.44 0.18 0.19 -0.55 8.42 7.79 1wvzA13 LYS 54 HA -0.04 0.17 0.87 -0.75 4.32 4.57 1wvzA13 LYS 54 HB2 -0.14 0.05 0.15 -0.04 1.87 1.89 1wvzA13 LYS 54 HB3 -0.13 -0.15 0.03 -0.04 1.79 1.51 1wvzA13 LYS 54 HG2 0.03 0.00 0.05 -0.04 1.46 1.51 1wvzA13 LYS 54 HG3 0.13 0.06 0.06 -0.04 1.46 1.67 1wvzA13 LYS 54 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.61 1wvzA13 LYS 54 HD3 0.01 0.02 -0.00 -0.04 1.68 1.67 1wvzA13 LYS 54 HE2 0.10 0.00 -0.08 -0.04 2.99 2.97 1wvzA13 LYS 54 HE3 0.04 0.02 -0.04 -0.04 2.99 2.96 1wvzA13 GLN 55 H -0.52 0.22 0.18 -0.55 8.47 7.81 1wvzA13 GLN 55 HA -0.77 0.12 0.28 -0.75 4.36 3.23 1wvzA13 GLN 55 HB2 -0.19 0.01 0.03 -0.04 2.15 1.96 1wvzA13 GLN 55 HB3 -0.55 0.05 0.10 -0.04 2.02 1.59 1wvzA13 GLN 55 HG2 -0.11 0.03 -0.27 -0.04 2.40 2.01 1wvzA13 GLN 55 HG3 0.09 0.04 -0.05 -0.04 2.39 2.43 1wvzA13 GLN 55 HE21 0.27 0.03 0.03 -0.04 6.97 7.26 1wvzA13 GLN 55 HE22 0.32 0.03 0.06 -0.04 7.69 8.05 1wvzA13 GLU 56 H -0.31 -0.03 -0.50 -0.55 8.60 7.22 1wvzA13 GLU 56 HA -0.37 0.09 0.39 -0.75 4.29 3.65 1wvzA13 GLU 56 HB2 -0.14 -0.07 0.03 -0.04 2.09 1.87 1wvzA13 GLU 56 HB3 -0.46 0.03 -0.05 -0.04 1.99 1.47 1wvzA13 GLU 56 HG2 -0.08 -0.02 -0.00 -0.04 2.34 2.19 1wvzA13 GLU 56 HG3 -0.07 0.01 0.01 -0.04 2.34 2.25 1wvzA13 HIS 57 H -0.54 0.52 -0.40 -0.55 8.41 7.45 1wvzA13 HIS 57 HA -0.27 0.12 0.80 -0.75 4.63 4.52 1wvzA13 HIS 57 HB2 -0.54 -0.05 0.05 -0.04 3.26 2.68 1wvzA13 HIS 57 HB3 -0.27 -0.01 -0.02 -0.04 3.20 2.85 1wvzA13 HIS 57 HD2 -0.07 -0.01 0.02 -0.04 6.97 6.86 1wvzA13 HIS 57 HE1 -0.09 -0.02 -0.06 -0.04 7.75 7.53 1wvzA13 ARG 58 H 0.03 0.22 0.12 -0.55 8.46 8.28 1wvzA13 ARG 58 HA 0.32 0.16 0.72 -0.75 4.34 4.79 1wvzA13 ARG 58 HB2 0.05 -0.01 -0.40 -0.04 1.90 1.50 1wvzA13 ARG 58 HB3 0.24 0.12 -0.37 -0.04 1.80 1.76 1wvzA13 ARG 58 HG2 0.08 0.10 0.00 -0.04 1.67 1.81 1wvzA13 ARG 58 HG3 0.11 0.01 0.02 -0.04 1.67 1.76 1wvzA13 ARG 58 HD2 0.10 -0.17 0.06 -0.04 3.22 3.17 1wvzA13 ARG 58 HD3 0.14 0.11 0.09 -0.04 3.22 3.53 1wvzA13 ILE 59 H 0.23 0.23 0.14 -0.55 8.25 8.31 1wvzA13 ILE 59 HA 0.13 0.02 0.54 -0.75 4.18 4.11 1wvzA13 ILE 59 HB 0.05 0.41 0.39 -0.04 1.89 2.70 1wvzA13 ILE 59 HG12 0.12 0.01 0.05 -0.04 1.49 1.63 1wvzA13 ILE 59 HG13 0.11 -0.00 0.13 -0.04 1.21 1.40 1wvzA13 ILE 59 HG23 0.04 -0.03 0.00 -0.04 0.93 0.90 1wvzA13 ILE 59 HD13 -0.06 -0.02 0.10 -0.04 0.88 0.86 1wvzA13 GLY 60 H 0.09 0.26 0.35 -0.55 8.43 8.58 1wvzA13 GLY 60 HA2 0.05 -0.01 0.38 -0.51 4.01 3.91 1wvzA13 GLY 60 HA3 0.04 0.15 0.72 -0.51 4.01 4.42 1wvzA13 GLY 61 H 0.14 0.12 -0.58 -0.55 8.43 7.57 1wvzA13 GLY 61 HA2 0.07 0.00 0.30 -0.51 4.01 3.87 1wvzA13 GLY 61 HA3 -0.01 0.24 0.84 -0.51 4.01 4.57 1wvzA13 TYR 62 H -0.41 0.23 0.17 -0.55 8.29 7.73 1wvzA13 TYR 62 HA -0.01 0.30 0.85 -0.75 4.56 4.95 1wvzA13 TYR 62 HB2 -0.07 -0.01 -0.03 -0.04 3.06 2.91 1wvzA13 TYR 62 HB3 -0.05 0.00 -0.12 -0.04 2.98 2.76 1wvzA13 TYR 62 HD2 -0.05 -0.16 -0.22 -0.04 7.15 6.68 1wvzA13 TYR 62 HE2 -0.08 -0.07 -0.04 -0.04 6.85 6.61 1wvzA13 LYS 63 H 0.11 0.49 0.25 -0.55 8.42 8.72 1wvzA13 LYS 63 HA 0.01 0.12 0.72 -0.75 4.32 4.41 1wvzA13 LYS 63 HB2 -0.01 0.02 -0.25 -0.04 1.87 1.58 1wvzA13 LYS 63 HB3 0.02 -0.07 -0.04 -0.04 1.79 1.66 1wvzA13 LYS 63 HG2 -0.01 -0.02 -0.04 -0.04 1.46 1.34 1wvzA13 LYS 63 HG3 0.00 -0.03 0.06 -0.04 1.46 1.46 1wvzA13 LYS 63 HD2 -0.06 -0.03 0.06 -0.04 1.69 1.62 1wvzA13 LYS 63 HD3 -0.11 0.30 0.27 -0.04 1.68 2.10 1wvzA13 LYS 63 HE2 -0.09 0.02 -0.12 -0.04 2.99 2.77 1wvzA13 LYS 63 HE3 -0.04 -0.04 -0.07 -0.04 2.99 2.80 1wvzA13 VAL 64 H 0.08 0.26 0.18 -0.55 8.24 8.21 1wvzA13 VAL 64 HA 0.14 0.29 1.08 -0.75 4.13 4.88 1wvzA13 VAL 64 HB 0.21 0.02 0.02 -0.04 2.12 2.32 1wvzA13 VAL 64 HG13 0.23 0.02 -0.16 -0.04 0.97 1.02 1wvzA13 VAL 64 HG23 0.16 0.00 0.01 -0.04 0.95 1.08 1wvzA13 ARG 65 H 0.15 0.81 0.32 -0.55 8.46 9.18 1wvzA13 ARG 65 HA 0.11 0.13 0.75 -0.75 4.34 4.58 1wvzA13 ARG 65 HB2 0.07 0.05 0.06 -0.04 1.90 2.03 1wvzA13 ARG 65 HB3 0.23 -0.23 0.19 -0.04 1.80 1.95 1wvzA13 ARG 65 HG2 0.09 0.02 -0.06 -0.04 1.67 1.68 1wvzA13 ARG 65 HG3 0.34 0.06 -0.18 -0.04 1.67 1.85 1wvzA13 ARG 65 HD2 0.05 -0.00 0.00 -0.04 3.22 3.23 1wvzA13 ARG 65 HD3 -0.06 0.01 -0.04 -0.04 3.22 3.10 1wvzA13 ASN 66 H 0.11 0.24 0.19 -0.55 8.53 8.53 1wvzA13 ASN 66 HA 0.10 0.07 0.31 -0.75 4.76 4.49 1wvzA13 ASN 66 HB2 -0.03 -0.03 -0.39 -0.04 2.88 2.39 1wvzA13 ASN 66 HB3 -0.18 0.11 0.18 -0.04 2.79 2.86 1wvzA13 ASN 66 HD21 0.11 0.04 0.09 -0.04 7.03 7.23 1wvzA13 ASN 66 HD22 0.08 -0.01 0.05 -0.04 7.74 7.82 1wvzA13 GLN 67 H 0.14 -0.01 -0.96 -0.55 8.47 7.09 1wvzA13 GLN 67 HA 0.19 -0.07 0.14 -0.75 4.36 3.87 1wvzA13 GLN 67 HB2 0.16 0.27 -0.05 -0.04 2.15 2.49 1wvzA13 GLN 67 HB3 0.14 0.02 0.17 -0.04 2.02 2.31 1wvzA13 GLN 67 HG2 0.14 -0.09 -0.12 -0.04 2.40 2.28 1wvzA13 GLN 67 HG3 0.11 0.03 -0.20 -0.04 2.39 2.29 1wvzA13 GLN 67 HE21 0.21 -0.03 -0.00 -0.04 6.97 7.10 1wvzA13 GLN 67 HE22 0.18 -0.03 0.00 -0.04 7.69 7.79 1wvzA13 HIS 68 H 0.06 0.49 -0.61 -0.55 8.41 7.80 1wvzA13 HIS 68 HA 0.03 -0.00 0.35 -0.75 4.63 4.25 1wvzA13 HIS 68 HB2 -0.13 0.00 0.11 -0.04 3.26 3.20 1wvzA13 HIS 68 HB3 -0.06 0.18 -0.17 -0.04 3.20 3.10 1wvzA13 HIS 68 HD2 -0.38 0.02 0.06 -0.04 6.97 6.62 1wvzA13 HIS 68 HE1 -0.13 -0.08 0.06 -0.04 7.75 7.55 1wvzA13 TRP 69 H 0.20 0.10 -0.14 -0.55 7.97 7.58 1wvzA13 TRP 69 HA -0.04 -0.00 0.27 -0.75 4.62 4.10 1wvzA13 TRP 69 HB2 -0.21 0.18 -0.48 -0.04 3.23 2.68 1wvzA13 TRP 69 HB3 -0.05 -0.10 0.04 -0.04 3.23 3.07 1wvzA13 TRP 69 HD1 -0.01 -0.11 0.07 -0.04 7.22 7.13 1wvzA13 TRP 69 HE1 0.01 -0.04 -0.00 -0.04 10.20 10.12 1wvzA13 TRP 69 HE3 -0.13 -0.05 -0.13 -0.04 7.59 7.23 1wvzA13 TRP 69 HZ2 0.01 -0.02 -0.02 -0.04 7.44 7.37 1wvzA13 TRP 69 HZ3 -0.04 -0.02 -0.04 -0.04 7.13 6.99 1wvzA13 TRP 69 HH2 -0.00 -0.01 -0.02 -0.04 7.19 7.12 1wvzA13 SER 70 H 0.25 0.20 0.22 -0.55 8.46 8.59 1wvzA13 SER 70 HA 0.17 0.23 0.93 -0.75 4.49 5.07 1wvzA13 SER 70 HB2 0.04 0.05 -0.05 -0.04 3.95 3.95 1wvzA13 SER 70 HB3 -0.00 0.07 -0.11 -0.04 3.93 3.85 1wvzA13 LEU 71 H 0.18 0.64 0.27 -0.55 8.37 8.91 1wvzA13 LEU 71 HA 0.17 0.18 1.08 -0.75 4.35 5.03 1wvzA13 LEU 71 HB2 0.28 0.02 -0.05 -0.04 1.64 1.85 1wvzA13 LEU 71 HB3 0.35 -0.05 -0.12 -0.04 1.64 1.78 1wvzA13 LEU 71 HG 0.37 0.07 0.26 -0.04 1.64 2.30 1wvzA13 LEU 71 HD13 0.61 -0.01 -0.14 -0.04 0.93 1.35 1wvzA13 LEU 71 HD23 0.38 -0.10 -0.30 -0.04 0.89 0.84 1wvzA13 ILE 72 H 0.09 0.89 0.35 -0.55 8.25 9.03 1wvzA13 ILE 72 HA 0.02 0.24 0.98 -0.75 4.18 4.67 1wvzA13 ILE 72 HB 0.01 -0.04 -0.04 -0.04 1.89 1.77 1wvzA13 ILE 72 HG12 0.00 0.00 -0.39 -0.04 1.49 1.07 1wvzA13 ILE 72 HG13 -0.03 0.03 -0.20 -0.04 1.21 0.97 1wvzA13 ILE 72 HG23 0.03 0.01 0.06 -0.04 0.93 0.98 1wvzA13 ILE 72 HD13 -0.01 -0.00 -0.15 -0.04 0.88 0.67 1wvzA13 MET 73 H 0.04 0.74 0.27 -0.55 8.47 8.97 1wvzA13 MET 73 HA 0.08 0.16 0.99 -0.75 4.52 5.01 1wvzA13 MET 73 HB2 0.15 -0.01 0.03 -0.04 2.15 2.27 1wvzA13 MET 73 HB3 0.09 -0.00 -0.01 -0.04 2.03 2.06 1wvzA13 MET 73 HG2 0.09 -0.02 -0.37 -0.04 2.63 2.29 1wvzA13 MET 73 HG3 0.27 0.15 -0.10 -0.04 2.56 2.84 1wvzA13 MET 73 HE3 -0.28 -0.01 -0.14 -0.04 2.10 1.63 1wvzA13 GLU 74 H 0.07 0.34 0.11 -0.55 8.60 8.58 1wvzA13 GLU 74 HA 0.02 -0.05 0.63 -0.75 4.29 4.13 1wvzA13 GLU 74 HB2 0.03 -0.05 -0.05 -0.04 2.09 1.98 1wvzA13 GLU 74 HB3 0.06 0.18 0.12 -0.04 1.99 2.31 1wvzA13 GLU 74 HG2 0.02 -0.04 -0.04 -0.04 2.34 2.25 1wvzA13 GLU 74 HG3 0.03 0.00 -0.20 -0.04 2.34 2.12 1wvzA13 SER 75 H 0.01 0.36 0.16 -0.55 8.46 8.44 1wvzA13 SER 75 HA 0.00 0.07 0.92 -0.75 4.49 4.72 1wvzA13 SER 75 HB2 -0.01 -0.09 -0.07 -0.04 3.95 3.74 1wvzA13 SER 75 HB3 0.03 0.05 -0.21 -0.04 3.93 3.76 1wvzA13 VAL 76 H 0.01 0.14 0.08 -0.55 8.24 7.91 1wvzA13 VAL 76 HA 0.00 0.14 0.76 -0.75 4.13 4.27 1wvzA13 VAL 76 HB 0.01 0.08 -0.00 -0.04 2.12 2.17 1wvzA13 VAL 76 HG13 0.01 -0.01 0.06 -0.04 0.97 0.99 1wvzA13 VAL 76 HG23 0.01 0.01 0.01 -0.04 0.95 0.93 1wvzA13 VAL 77 H -0.00 0.05 0.14 -0.55 8.24 7.88 1wvzA13 VAL 77 HA 0.00 0.21 0.75 -0.75 4.13 4.34 1wvzA13 VAL 77 HB -0.01 0.04 0.08 -0.04 2.12 2.19 1wvzA13 VAL 77 HG13 -0.00 0.02 0.02 -0.04 0.97 0.96 1wvzA13 VAL 77 HG23 0.00 0.01 0.03 -0.04 0.95 0.95 1wvzA13 PRO 78 HA -0.02 0.10 0.34 -0.51 4.44 4.35 1wvzA13 PRO 78 HB2 -0.04 0.09 -0.10 -0.04 2.28 2.19 1wvzA13 PRO 78 HB3 -0.09 0.09 0.08 -0.04 2.02 2.06 1wvzA13 PRO 78 HG2 -0.10 0.08 0.09 -0.04 2.03 2.06 1wvzA13 PRO 78 HG3 -0.09 0.08 0.08 -0.04 2.03 2.07 1wvzA13 PRO 78 HD2 -0.02 -0.06 0.10 -0.04 3.68 3.66 1wvzA13 PRO 78 HD3 -0.02 0.10 0.24 -0.04 3.65 3.93 1wvzA13 SER 79 H 0.00 0.00 -1.07 -0.55 8.46 6.85 1wvzA13 SER 79 HA 0.04 0.10 0.14 -0.75 4.49 4.01 1wvzA13 SER 79 HB2 0.01 0.10 -0.16 -0.04 3.95 3.85 1wvzA13 SER 79 HB3 0.01 -0.03 -0.17 -0.04 3.93 3.70 1wvzA13 ASP 80 H 0.01 0.36 -0.62 -0.55 8.40 7.60 1wvzA13 ASP 80 HA 0.02 -0.01 0.30 -0.75 4.63 4.18 1wvzA13 ASP 80 HB2 0.01 0.17 0.11 -0.04 2.71 2.96 1wvzA13 ASP 80 HB3 0.01 -0.02 -0.06 -0.04 2.70 2.59 1wvzA13 LYS 81 H 0.02 0.52 -0.29 -0.55 8.42 8.12 1wvzA13 LYS 81 HA 0.03 0.05 0.75 -0.75 4.32 4.40 1wvzA13 LYS 81 HB2 0.02 -0.06 0.02 -0.04 1.87 1.82 1wvzA13 LYS 81 HB3 0.01 -0.04 0.05 -0.04 1.79 1.78 1wvzA13 LYS 81 HG2 0.04 0.29 0.21 -0.04 1.46 1.96 1wvzA13 LYS 81 HG3 0.04 -0.07 -0.05 -0.04 1.46 1.33 1wvzA13 LYS 81 HD2 -0.01 0.05 -0.02 -0.04 1.69 1.68 1wvzA13 LYS 81 HD3 -0.01 -0.06 0.08 -0.04 1.68 1.65 1wvzA13 LYS 81 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.94 1wvzA13 LYS 81 HE3 -0.07 -0.09 0.02 -0.04 2.99 2.81 1wvzA13 GLY 82 H 0.04 0.21 0.10 -0.55 8.43 8.24 1wvzA13 GLY 82 HA2 0.12 0.19 0.60 -0.51 4.01 4.42 1wvzA13 GLY 82 HA3 0.08 0.04 0.19 -0.51 4.01 3.81 1wvzA13 ASN 83 H 0.10 0.36 -0.60 -0.55 8.53 7.84 1wvzA13 ASN 83 HA 0.06 0.23 1.05 -0.75 4.76 5.34 1wvzA13 ASN 83 HB2 0.00 0.02 -0.04 -0.04 2.88 2.82 1wvzA13 ASN 83 HB3 0.00 -0.26 0.19 -0.04 2.79 2.68 1wvzA13 ASN 83 HD21 -0.05 -0.17 -0.12 -0.04 7.03 6.66 1wvzA13 ASN 83 HD22 -0.08 0.02 -0.04 -0.04 7.74 7.60 1wvzA13 TYR 84 H 0.20 0.56 0.29 -0.55 8.29 8.79 1wvzA13 TYR 84 HA -0.11 0.18 1.15 -0.75 4.56 5.03 1wvzA13 TYR 84 HB2 -0.08 0.03 -0.16 -0.04 3.06 2.81 1wvzA13 TYR 84 HB3 0.18 0.05 0.04 -0.04 2.98 3.20 1wvzA13 TYR 84 HD2 -0.20 -0.01 -0.19 -0.04 7.15 6.71 1wvzA13 TYR 84 HE2 -0.02 -0.04 -0.17 -0.04 6.85 6.58 1wvzA13 THR 85 H -0.70 0.85 0.46 -0.55 8.28 8.34 1wvzA13 THR 85 HA -0.53 0.10 1.26 -0.75 4.39 4.47 1wvzA13 THR 85 HB -0.20 -0.12 0.04 -0.04 4.32 4.00 1wvzA13 THR 85 HG23 -0.24 -0.05 0.08 -0.04 1.22 0.97 1wvzA13 CYS 86 H -0.66 0.38 0.23 -0.55 8.50 7.91 1wvzA13 CYS 86 HA -0.35 0.18 0.90 -0.75 4.58 4.56 1wvzA13 CYS 86 HB2 0.09 0.04 -0.03 -0.04 2.97 3.02 1wvzA13 CYS 86 HB3 0.21 -0.06 0.14 -0.04 2.97 3.22 1wvzA13 VAL 87 H -0.33 0.55 0.27 -0.55 8.24 8.18 1wvzA13 VAL 87 HA -0.39 0.22 1.09 -0.75 4.13 4.31 1wvzA13 VAL 87 HB -0.26 -0.06 0.23 -0.04 2.12 1.99 1wvzA13 VAL 87 HG13 -0.19 -0.01 -0.12 -0.04 0.97 0.62 1wvzA13 VAL 87 HG23 -0.23 -0.04 -0.15 -0.04 0.95 0.49 1wvzA13 VAL 88 H -0.25 0.24 0.07 -0.55 8.24 7.74 1wvzA13 VAL 88 HA -0.20 0.08 0.99 -0.75 4.13 4.25 1wvzA13 VAL 88 HB -0.05 -0.03 0.10 -0.04 2.12 2.11 1wvzA13 VAL 88 HG13 -0.14 0.02 -0.20 -0.04 0.97 0.61 1wvzA13 VAL 88 HG23 -0.07 -0.02 -0.20 -0.04 0.95 0.62 1wvzA13 GLU 89 H -0.16 0.68 0.56 -0.55 8.60 9.13 1wvzA13 GLU 89 HA -0.09 0.09 1.18 -0.75 4.29 4.71 1wvzA13 GLU 89 HB2 -0.11 -0.08 0.04 -0.04 2.09 1.90 1wvzA13 GLU 89 HB3 -0.10 0.04 0.08 -0.04 1.99 1.97 1wvzA13 GLU 89 HG2 -0.06 0.11 0.04 -0.04 2.34 2.39 1wvzA13 GLU 89 HG3 -0.07 -0.08 -0.04 -0.04 2.34 2.12 1wvzA13 ASN 90 H -0.05 0.84 0.46 -0.55 8.53 9.23 1wvzA13 ASN 90 HA -0.06 0.21 0.78 -0.75 4.76 4.94 1wvzA13 ASN 90 HB2 -0.04 -0.20 -0.03 -0.04 2.88 2.57 1wvzA13 ASN 90 HB3 -0.08 0.17 -0.18 -0.04 2.79 2.66 1wvzA13 ASN 90 HD21 -0.07 0.06 -0.16 -0.04 7.03 6.82 1wvzA13 ASN 90 HD22 -0.05 -0.02 -0.18 -0.04 7.74 7.46 1wvzA13 GLU 91 H -0.04 0.15 0.05 -0.55 8.60 8.22 1wvzA13 GLU 91 HA -0.04 0.14 0.48 -0.75 4.29 4.13 1wvzA13 GLU 91 HB2 -0.06 -0.01 0.15 -0.04 2.09 2.13 1wvzA13 GLU 91 HB3 -0.07 0.14 0.07 -0.04 1.99 2.09 1wvzA13 GLU 91 HG2 -0.14 0.03 0.01 -0.04 2.34 2.20 1wvzA13 GLU 91 HG3 -0.07 0.01 0.15 -0.04 2.34 2.38 1wvzA13 TYR 92 H 0.07 -0.07 -0.40 -0.55 8.29 7.34 1wvzA13 TYR 92 HA -0.04 0.25 0.84 -0.75 4.56 4.85 1wvzA13 TYR 92 HB2 -0.06 -0.11 0.07 -0.04 3.06 2.92 1wvzA13 TYR 92 HB3 -0.06 0.02 0.02 -0.04 2.98 2.91 1wvzA13 TYR 92 HD2 -0.04 -0.00 0.13 -0.04 7.15 7.20 1wvzA13 TYR 92 HE2 -0.01 -0.00 0.03 -0.04 6.85 6.83 1wvzA13 GLY 93 H 0.04 0.26 -0.23 -0.55 8.43 7.95 1wvzA13 GLY 93 HA2 0.02 0.05 0.29 -0.51 4.01 3.86 1wvzA13 GLY 93 HA3 0.01 0.17 0.60 -0.51 4.01 4.28 1wvzA13 SER 94 H -0.02 0.23 0.18 -0.55 8.46 8.30 1wvzA13 SER 94 HA -0.06 0.17 1.05 -0.75 4.49 4.89 1wvzA13 SER 94 HB2 -0.08 0.04 0.01 -0.04 3.95 3.88 1wvzA13 SER 94 HB3 -0.05 -0.02 -0.07 -0.04 3.93 3.75 1wvzA13 ILE 95 H -0.10 0.47 0.11 -0.55 8.25 8.19 1wvzA13 ILE 95 HA -0.04 0.17 0.96 -0.75 4.18 4.52 1wvzA13 ILE 95 HB 0.01 -0.02 0.00 -0.04 1.89 1.84 1wvzA13 ILE 95 HG12 0.01 -0.03 -0.38 -0.04 1.49 1.06 1wvzA13 ILE 95 HG13 -0.01 0.23 -0.00 -0.04 1.21 1.38 1wvzA13 ILE 95 HG23 0.21 0.02 0.07 -0.04 0.93 1.19 1wvzA13 ILE 95 HD13 0.11 -0.00 -0.06 -0.04 0.88 0.89 1wvzA13 ASN 96 H -0.10 0.21 0.18 -0.55 8.53 8.27 1wvzA13 ASN 96 HA -0.38 0.17 0.96 -0.75 4.76 4.75 1wvzA13 ASN 96 HB2 -0.11 -0.00 -0.13 -0.04 2.88 2.59 1wvzA13 ASN 96 HB3 -0.14 0.03 -0.09 -0.04 2.79 2.55 1wvzA13 ASN 96 HD21 -0.01 0.02 0.23 -0.04 7.03 7.23 1wvzA13 ASN 96 HD22 -0.01 0.03 0.07 -0.04 7.74 7.79 1wvzA13 HIS 97 H -0.31 0.28 0.01 -0.55 8.41 7.84 1wvzA13 HIS 97 HA 0.02 0.12 0.90 -0.75 4.63 4.92 1wvzA13 HIS 97 HB2 -0.11 -0.08 0.16 -0.04 3.26 3.20 1wvzA13 HIS 97 HB3 0.23 -0.03 0.08 -0.04 3.20 3.43 1wvzA13 HIS 97 HD2 0.33 -0.04 -0.05 -0.04 6.97 7.16 1wvzA13 HIS 97 HE1 0.32 -0.02 -0.09 -0.04 7.75 7.92 1wvzA13 THR 98 H 0.11 0.19 0.16 -0.55 8.28 8.19 1wvzA13 THR 98 HA -0.11 0.15 1.01 -0.75 4.39 4.68 1wvzA13 THR 98 HB 0.07 0.05 -0.01 -0.04 4.32 4.38 1wvzA13 THR 98 HG23 0.01 0.01 -0.13 -0.04 1.22 1.07 1wvzA13 TYR 99 H 0.07 0.68 0.42 -0.55 8.29 8.92 1wvzA13 TYR 99 HA 0.24 -0.01 0.98 -0.75 4.56 5.00 1wvzA13 TYR 99 HB2 0.39 0.12 0.16 -0.04 3.06 3.69 1wvzA13 TYR 99 HB3 0.30 0.40 -0.23 -0.04 2.98 3.41 1wvzA13 TYR 99 HD2 0.40 0.14 -0.42 -0.04 7.15 7.23 1wvzA13 TYR 99 HE2 0.30 0.04 -0.09 -0.04 6.85 7.06 1wvzA13 HIS 100 H 0.42 -0.10 0.12 -0.55 8.41 8.30 1wvzA13 HIS 100 HA 0.15 0.12 0.87 -0.75 4.63 5.01 1wvzA13 HIS 100 HB2 0.10 -0.13 0.05 -0.04 3.26 3.24 1wvzA13 HIS 100 HB3 0.09 0.07 -0.00 -0.04 3.20 3.31 1wvzA13 HIS 100 HD2 0.05 0.02 -0.00 -0.04 6.97 6.99 1wvzA13 HIS 100 HE1 0.06 -0.02 -0.10 -0.04 7.75 7.65 1wvzA13 LEU 101 H 0.18 0.30 0.30 -0.55 8.37 8.60 1wvzA13 LEU 101 HA 0.18 0.12 0.85 -0.75 4.35 4.75 1wvzA13 LEU 101 HB2 0.16 -0.11 -0.07 -0.04 1.64 1.58 1wvzA13 LEU 101 HB3 0.17 -0.00 -0.01 -0.04 1.64 1.76 1wvzA13 LEU 101 HG 0.27 -0.02 -0.31 -0.04 1.64 1.55 1wvzA13 LEU 101 HD13 0.47 -0.02 -0.20 -0.04 0.93 1.14 1wvzA13 LEU 101 HD23 0.46 0.00 -0.23 -0.04 0.89 1.09 1wvzA13 ASP 102 H 0.09 0.35 0.29 -0.55 8.40 8.58 1wvzA13 ASP 102 HA 0.06 0.14 1.04 -0.75 4.63 5.11 1wvzA13 ASP 102 HB2 0.04 -0.05 0.21 -0.04 2.71 2.87 1wvzA13 ASP 102 HB3 0.04 -0.00 0.03 -0.04 2.70 2.72 1wvzA13 VAL 103 H 0.04 0.14 0.18 -0.55 8.24 8.05 1wvzA13 VAL 103 HA 0.03 0.20 0.64 -0.75 4.13 4.24 1wvzA13 VAL 103 HB 0.02 -0.03 0.01 -0.04 2.12 2.08 1wvzA13 VAL 103 HG13 0.04 0.01 -0.05 -0.04 0.97 0.93 1wvzA13 VAL 103 HG23 0.02 -0.03 0.17 -0.04 0.95 1.06 1wvzA13 VAL 104 H 0.02 0.53 0.23 -0.55 8.24 8.46 1wvzA13 VAL 104 HA 0.01 0.23 0.77 -0.75 4.13 4.38 1wvzA13 VAL 104 HB 0.00 -0.03 0.06 -0.04 2.12 2.11 1wvzA13 VAL 104 HG13 0.00 0.02 -0.18 -0.04 0.97 0.76 1wvzA13 VAL 104 HG23 0.00 -0.02 -0.02 -0.04 0.95 0.88