============================================================================= 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 13 0.840 -2.259 2.860 -7.368 -99.200 -91.000 PHE 15 1.000 -5.638 0.954 3.743 -99.200 -91.000 TYR 28 0.840 -3.066 -11.790 9.482 -99.200 -91.000 HIS 35 0.900 10.537 -10.246 -8.038 -99.200 -91.000 PHE 43 1.000 -4.990 -4.730 7.903 -99.200 -91.000 TRP 59 1.040 -1.496 1.463 8.925 -99.200 -91.000 TRP6 59 1.020 -3.165 -0.120 8.331 -99.200 -91.000 PHE 63 1.000 -4.252 -6.505 10.814 -99.200 -91.000 HIS 66 0.900 -0.870 -5.397 17.554 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ncvA4 GLN 1 HA 0.02 -0.08 0.24 -0.75 4.36 3.79 1ncvA4 GLN 1 HB2 0.00 -0.15 0.06 -0.04 2.15 2.02 1ncvA4 GLN 1 HB3 -0.01 -0.02 -0.05 -0.04 2.02 1.90 1ncvA4 GLN 1 HG2 -0.01 0.01 -0.39 -0.04 2.40 1.98 1ncvA4 GLN 1 HG3 0.01 -0.08 -0.04 -0.04 2.39 2.25 1ncvA4 GLN 1 HE21 -0.03 0.05 -0.72 -0.04 6.97 6.24 1ncvA4 GLN 1 HE22 -0.02 0.05 -0.36 -0.04 7.69 7.32 1ncvA4 PRO 2 HA -0.03 0.10 0.25 -0.51 4.44 4.25 1ncvA4 PRO 2 HB2 0.37 -0.17 0.04 -0.04 2.28 2.47 1ncvA4 PRO 2 HB3 0.21 -0.09 0.03 -0.04 2.02 2.13 1ncvA4 PRO 2 HG2 0.56 0.23 0.25 -0.04 2.03 3.03 1ncvA4 PRO 2 HG3 0.07 -0.01 0.19 -0.04 2.03 2.24 1ncvA4 PRO 2 HD2 0.20 0.01 0.18 -0.04 3.68 4.03 1ncvA4 PRO 2 HD3 0.09 0.12 0.32 -0.04 3.65 4.14 1ncvA4 VAL 3 H -0.15 0.05 0.05 -0.55 8.24 7.63 1ncvA4 VAL 3 HA -0.02 0.39 0.52 -0.75 4.13 4.26 1ncvA4 VAL 3 HB 0.24 -0.09 -0.02 -0.04 2.12 2.21 1ncvA4 VAL 3 HG13 0.12 0.10 0.09 -0.04 0.97 1.23 1ncvA4 VAL 3 HG23 -0.72 0.03 -0.07 -0.04 0.95 0.14 1ncvA4 GLY 4 H 0.04 0.13 0.18 -0.55 8.43 8.24 1ncvA4 GLY 4 HA2 0.11 0.27 0.38 -0.51 4.01 4.26 1ncvA4 GLY 4 HA3 0.07 0.13 0.48 -0.51 4.01 4.18 1ncvA4 ILE 5 H 0.09 0.15 0.04 -0.55 8.25 7.98 1ncvA4 ILE 5 HA 0.07 0.22 0.80 -0.75 4.18 4.52 1ncvA4 ILE 5 HB 0.08 0.20 0.11 -0.04 1.89 2.23 1ncvA4 ILE 5 HG12 0.06 -0.04 0.09 -0.04 1.49 1.56 1ncvA4 ILE 5 HG13 0.05 -0.02 -0.01 -0.04 1.21 1.18 1ncvA4 ILE 5 HG23 0.09 0.00 0.15 -0.04 0.93 1.13 1ncvA4 ILE 5 HD13 0.05 0.01 -0.01 -0.04 0.88 0.88 1ncvA4 ASN 6 H 0.07 0.06 0.17 -0.55 8.53 8.29 1ncvA4 ASN 6 HA 0.05 0.01 0.32 -0.75 4.76 4.39 1ncvA4 ASN 6 HB2 0.07 0.06 0.11 -0.04 2.88 3.08 1ncvA4 ASN 6 HB3 0.06 0.00 0.16 -0.04 2.79 2.96 1ncvA4 ASN 6 HD21 0.19 -0.04 0.06 -0.04 7.03 7.19 1ncvA4 ASN 6 HD22 0.22 0.73 0.15 -0.04 7.74 8.80 1ncvA4 THR 7 H 0.04 0.13 0.17 -0.55 8.28 8.07 1ncvA4 THR 7 HA 0.03 0.04 0.32 -0.75 4.39 4.03 1ncvA4 THR 7 HB 0.03 -0.00 0.03 -0.04 4.32 4.34 1ncvA4 THR 7 HG23 0.02 0.01 0.03 -0.04 1.22 1.23 1ncvA4 SER 8 H 0.05 0.01 -0.18 -0.55 8.46 7.80 1ncvA4 SER 8 HA -0.04 0.08 0.60 -0.75 4.49 4.37 1ncvA4 SER 8 HB2 0.13 0.10 -0.02 -0.04 3.95 4.12 1ncvA4 SER 8 HB3 0.17 -0.02 -0.10 -0.04 3.93 3.94 1ncvA4 THR 9 H 0.06 0.01 -0.04 -0.55 8.28 7.75 1ncvA4 THR 9 HA 0.06 0.21 -0.05 -0.75 4.39 3.85 1ncvA4 THR 9 HB 0.03 -0.02 -0.00 -0.04 4.32 4.29 1ncvA4 THR 9 HG23 0.05 0.06 0.04 -0.04 1.22 1.33 1ncvA4 THR 10 H 0.03 0.25 -0.30 -0.55 8.28 7.71 1ncvA4 THR 10 HA 0.02 0.11 0.67 -0.75 4.39 4.43 1ncvA4 THR 10 HB -0.01 0.02 0.17 -0.04 4.32 4.46 1ncvA4 THR 10 HG23 -0.01 0.03 0.04 -0.04 1.22 1.24 1ncvA4 CYS 11 H 0.03 0.38 -0.91 -0.55 8.50 7.45 1ncvA4 CYS 11 HA 0.03 0.00 0.24 -0.75 4.58 4.10 1ncvA4 CYS 11 HB2 0.03 0.34 0.03 -0.04 2.97 3.33 1ncvA4 CYS 11 HB3 0.03 -0.09 -0.01 -0.04 2.97 2.86 1ncvA4 CYS 12 H 0.06 0.23 -0.27 -0.55 8.50 7.97 1ncvA4 CYS 12 HA 0.08 0.19 0.67 -0.75 4.58 4.77 1ncvA4 CYS 12 HB2 0.04 0.04 -0.18 -0.04 2.97 2.83 1ncvA4 CYS 12 HB3 0.06 0.30 -0.08 -0.04 2.97 3.21 1ncvA4 TYR 13 H 0.10 0.06 -0.17 -0.55 8.29 7.73 1ncvA4 TYR 13 HA 0.04 0.18 0.48 -0.75 4.56 4.52 1ncvA4 TYR 13 HB2 0.03 0.08 0.07 -0.04 3.06 3.20 1ncvA4 TYR 13 HB3 0.03 -0.02 0.34 -0.04 2.98 3.29 1ncvA4 TYR 13 HD2 0.03 -0.01 -0.11 -0.04 7.15 7.01 1ncvA4 TYR 13 HE2 0.02 -0.03 -0.03 -0.04 6.85 6.78 1ncvA4 ARG 14 H -0.55 0.25 0.28 -0.55 8.46 7.88 1ncvA4 ARG 14 HA -0.13 -0.09 0.80 -0.75 4.34 4.16 1ncvA4 ARG 14 HB2 -0.21 -0.01 -0.12 -0.04 1.90 1.52 1ncvA4 ARG 14 HB3 0.00 0.03 0.36 -0.04 1.80 2.15 1ncvA4 ARG 14 HG2 0.01 -0.02 -0.03 -0.04 1.67 1.59 1ncvA4 ARG 14 HG3 -0.05 -0.02 -0.33 -0.04 1.67 1.23 1ncvA4 ARG 14 HD2 -0.06 -0.05 -0.02 -0.04 3.22 3.05 1ncvA4 ARG 14 HD3 -0.17 0.01 0.13 -0.04 3.22 3.15 1ncvA4 PHE 15 H 0.09 0.16 -0.29 -0.55 8.34 7.75 1ncvA4 PHE 15 HA -0.03 -0.05 0.27 -0.75 4.62 4.06 1ncvA4 PHE 15 HB2 0.01 0.06 -0.38 -0.04 3.15 2.80 1ncvA4 PHE 15 HB3 -0.00 -0.05 -0.22 -0.04 3.06 2.75 1ncvA4 PHE 15 HD2 0.08 -0.01 -0.25 -0.04 7.28 7.06 1ncvA4 PHE 15 HE2 -0.05 0.04 -0.40 -0.04 7.38 6.93 1ncvA4 PHE 15 HZ -0.30 -0.10 -0.02 -0.04 7.32 6.86 1ncvA4 ILE 16 H -0.03 0.24 0.22 -0.55 8.25 8.14 1ncvA4 ILE 16 HA -0.15 0.06 0.33 -0.75 4.18 3.67 1ncvA4 ILE 16 HB -0.56 0.17 0.97 -0.04 1.89 2.43 1ncvA4 ILE 16 HG12 -0.19 -0.02 -0.01 -0.04 1.49 1.24 1ncvA4 ILE 16 HG13 -0.13 -0.02 0.01 -0.04 1.21 1.02 1ncvA4 ILE 16 HG23 -0.23 -0.02 0.08 -0.04 0.93 0.72 1ncvA4 ILE 16 HD13 -0.12 0.13 -0.41 -0.04 0.88 0.44 1ncvA4 ASN 17 H 0.07 0.18 0.09 -0.55 8.53 8.32 1ncvA4 ASN 17 HA 0.34 0.10 0.43 -0.75 4.76 4.87 1ncvA4 ASN 17 HB2 0.08 0.03 0.03 -0.04 2.88 2.98 1ncvA4 ASN 17 HB3 0.05 0.06 0.06 -0.04 2.79 2.91 1ncvA4 ASN 17 HD21 -0.05 0.03 -0.09 -0.04 7.03 6.88 1ncvA4 ASN 17 HD22 -0.12 0.04 -0.16 -0.04 7.74 7.47 1ncvA4 LYS 18 H -0.19 0.42 0.42 -0.55 8.42 8.51 1ncvA4 LYS 18 HA -1.49 0.05 0.66 -0.75 4.32 2.78 1ncvA4 LYS 18 HB2 -0.66 0.05 -0.25 -0.04 1.87 0.97 1ncvA4 LYS 18 HB3 -0.28 -0.03 0.01 -0.04 1.79 1.45 1ncvA4 LYS 18 HG2 -0.71 0.02 -0.05 -0.04 1.46 0.68 1ncvA4 LYS 18 HG3 -0.31 -0.03 -0.03 -0.04 1.46 1.04 1ncvA4 LYS 18 HD2 -0.38 0.06 -0.03 -0.04 1.69 1.31 1ncvA4 LYS 18 HD3 -0.25 -0.01 -0.03 -0.04 1.68 1.36 1ncvA4 LYS 18 HE2 -0.18 0.00 0.05 -0.04 2.99 2.82 1ncvA4 LYS 18 HE3 -0.17 -0.03 0.02 -0.04 2.99 2.77 1ncvA4 LYS 19 H -0.50 0.16 -0.02 -0.55 8.42 7.51 1ncvA4 LYS 19 HA -0.09 0.00 0.23 -0.75 4.32 3.71 1ncvA4 LYS 19 HB2 -0.62 -0.04 0.07 -0.04 1.87 1.24 1ncvA4 LYS 19 HB3 -0.63 0.03 -0.02 -0.04 1.79 1.13 1ncvA4 LYS 19 HG2 -0.45 -0.06 -0.01 -0.04 1.46 0.90 1ncvA4 LYS 19 HG3 -0.57 -0.01 -0.02 -0.04 1.46 0.82 1ncvA4 LYS 19 HD2 -0.01 -0.07 -0.04 -0.04 1.69 1.53 1ncvA4 LYS 19 HD3 -0.12 0.14 0.07 -0.04 1.68 1.73 1ncvA4 LYS 19 HE2 -0.03 0.06 -0.15 -0.04 2.99 2.83 1ncvA4 LYS 19 HE3 -0.09 0.01 -0.13 -0.04 2.99 2.73 1ncvA4 ILE 20 H -0.33 0.09 0.04 -0.55 8.25 7.50 1ncvA4 ILE 20 HA -0.19 -0.01 0.45 -0.75 4.18 3.68 1ncvA4 ILE 20 HB -0.17 -0.03 0.07 -0.04 1.89 1.72 1ncvA4 ILE 20 HG12 -0.20 -0.01 0.11 -0.04 1.49 1.35 1ncvA4 ILE 20 HG13 -0.31 0.04 0.06 -0.04 1.21 0.95 1ncvA4 ILE 20 HG23 -0.11 -0.03 -0.04 -0.04 0.93 0.71 1ncvA4 ILE 20 HD13 -0.19 -0.02 0.03 -0.04 0.88 0.67 1ncvA4 PRO 21 HA -0.06 0.07 0.61 -0.51 4.44 4.55 1ncvA4 PRO 21 HB2 -0.03 0.02 -0.02 -0.04 2.28 2.21 1ncvA4 PRO 21 HB3 -0.03 -0.04 0.11 -0.04 2.02 2.02 1ncvA4 PRO 21 HG2 -0.04 0.05 0.00 -0.04 2.03 1.99 1ncvA4 PRO 21 HG3 -0.06 0.01 -0.05 -0.04 2.03 1.88 1ncvA4 PRO 21 HD2 -0.06 0.11 -0.03 -0.04 3.68 3.66 1ncvA4 PRO 21 HD3 -0.10 0.02 -0.01 -0.04 3.65 3.52 1ncvA4 LYS 22 H -0.02 -0.03 0.16 -0.55 8.42 7.98 1ncvA4 LYS 22 HA 0.01 0.24 0.80 -0.75 4.32 4.62 1ncvA4 LYS 22 HB2 -0.01 -0.07 0.16 -0.04 1.87 1.91 1ncvA4 LYS 22 HB3 0.01 0.02 -0.00 -0.04 1.79 1.78 1ncvA4 LYS 22 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.34 1ncvA4 LYS 22 HG3 -0.00 0.01 -0.05 -0.04 1.46 1.38 1ncvA4 LYS 22 HD2 -0.05 -0.10 -0.24 -0.04 1.69 1.25 1ncvA4 LYS 22 HD3 -0.05 -0.02 -0.10 -0.04 1.68 1.46 1ncvA4 LYS 22 HE2 -0.06 -0.12 -0.13 -0.04 2.99 2.63 1ncvA4 LYS 22 HE3 -0.04 0.03 -0.14 -0.04 2.99 2.79 1ncvA4 GLN 23 H 0.01 0.03 0.14 -0.55 8.47 8.11 1ncvA4 GLN 23 HA 0.02 0.03 0.38 -0.75 4.36 4.04 1ncvA4 GLN 23 HB2 0.02 0.03 -0.04 -0.04 2.15 2.12 1ncvA4 GLN 23 HB3 0.02 0.05 0.03 -0.04 2.02 2.08 1ncvA4 GLN 23 HG2 0.00 0.05 0.05 -0.04 2.40 2.47 1ncvA4 GLN 23 HG3 0.01 0.03 0.10 -0.04 2.39 2.49 1ncvA4 GLN 23 HE21 0.00 0.05 0.07 -0.04 6.97 7.05 1ncvA4 GLN 23 HE22 -0.01 -0.00 0.10 -0.04 7.69 7.74 1ncvA4 ARG 24 H 0.05 0.42 0.41 -0.55 8.46 8.79 1ncvA4 ARG 24 HA 0.10 0.08 0.37 -0.75 4.34 4.13 1ncvA4 ARG 24 HB2 0.08 0.01 0.29 -0.04 1.90 2.24 1ncvA4 ARG 24 HB3 0.06 0.16 0.51 -0.04 1.80 2.49 1ncvA4 ARG 24 HG2 0.04 0.10 -0.13 -0.04 1.67 1.65 1ncvA4 ARG 24 HG3 0.05 -0.19 -0.32 -0.04 1.67 1.17 1ncvA4 ARG 24 HD2 0.04 -0.11 -0.05 -0.04 3.22 3.06 1ncvA4 ARG 24 HD3 0.05 0.27 0.05 -0.04 3.22 3.55 1ncvA4 LEU 25 H 0.11 0.30 0.22 -0.55 8.37 8.46 1ncvA4 LEU 25 HA 0.10 -0.18 0.79 -0.75 4.35 4.32 1ncvA4 LEU 25 HB2 0.18 0.04 -0.24 -0.04 1.64 1.58 1ncvA4 LEU 25 HB3 0.21 0.03 -0.10 -0.04 1.64 1.74 1ncvA4 LEU 25 HG 0.22 -0.07 -0.28 -0.04 1.64 1.47 1ncvA4 LEU 25 HD13 0.40 0.03 -0.09 -0.04 0.93 1.22 1ncvA4 LEU 25 HD23 0.26 0.03 -0.34 -0.04 0.89 0.79 1ncvA4 GLU 26 H 0.10 0.72 0.41 -0.55 8.60 9.29 1ncvA4 GLU 26 HA 0.06 0.14 0.80 -0.75 4.29 4.54 1ncvA4 GLU 26 HB2 0.07 0.15 0.37 -0.04 2.09 2.64 1ncvA4 GLU 26 HB3 0.05 0.04 0.12 -0.04 1.99 2.16 1ncvA4 GLU 26 HG2 0.04 -0.04 -0.03 -0.04 2.34 2.27 1ncvA4 GLU 26 HG3 0.05 0.11 -0.24 -0.04 2.34 2.22 1ncvA4 SER 27 H 0.09 0.20 0.35 -0.55 8.46 8.55 1ncvA4 SER 27 HA 0.04 0.17 0.71 -0.75 4.49 4.65 1ncvA4 SER 27 HB2 0.01 0.00 -0.08 -0.04 3.95 3.85 1ncvA4 SER 27 HB3 0.04 -0.07 0.01 -0.04 3.93 3.86 1ncvA4 TYR 28 H -0.02 0.28 0.25 -0.55 8.29 8.25 1ncvA4 TYR 28 HA 0.07 -0.07 1.02 -0.75 4.56 4.81 1ncvA4 TYR 28 HB2 0.03 0.18 0.26 -0.04 3.06 3.48 1ncvA4 TYR 28 HB3 0.02 -0.16 -0.01 -0.04 2.98 2.79 1ncvA4 TYR 28 HD2 -0.13 0.06 -0.06 -0.04 7.15 6.98 1ncvA4 TYR 28 HE2 -0.19 0.03 -0.04 -0.04 6.85 6.61 1ncvA4 ARG 29 H 0.19 0.33 0.06 -0.55 8.46 8.49 1ncvA4 ARG 29 HA 0.04 0.31 1.03 -0.75 4.34 4.96 1ncvA4 ARG 29 HB2 0.05 0.01 -0.26 -0.04 1.90 1.67 1ncvA4 ARG 29 HB3 0.09 -0.04 -0.09 -0.04 1.80 1.71 1ncvA4 ARG 29 HG2 0.04 0.09 0.01 -0.04 1.67 1.77 1ncvA4 ARG 29 HG3 0.03 0.03 0.09 -0.04 1.67 1.77 1ncvA4 ARG 29 HD2 0.03 0.01 -0.05 -0.04 3.22 3.18 1ncvA4 ARG 29 HD3 0.03 -0.01 -0.06 -0.04 3.22 3.14 1ncvA4 ARG 30 H 0.04 -0.03 0.12 -0.55 8.46 8.03 1ncvA4 ARG 30 HA 0.04 0.54 1.22 -0.75 4.34 5.38 1ncvA4 ARG 30 HB2 0.02 0.40 0.25 -0.04 1.90 2.52 1ncvA4 ARG 30 HB3 0.03 -0.21 -0.19 -0.04 1.80 1.39 1ncvA4 ARG 30 HG2 0.05 -0.32 -0.68 -0.04 1.67 0.69 1ncvA4 ARG 30 HG3 0.04 0.39 -0.13 -0.04 1.67 1.93 1ncvA4 ARG 30 HD2 -0.02 0.03 -0.39 -0.04 3.22 2.80 1ncvA4 ARG 30 HD3 0.01 -0.18 -0.76 -0.04 3.22 2.25 1ncvA4 THR 31 HA 0.01 -0.30 0.47 -0.75 4.39 3.81 1ncvA4 THR 31 HB -0.01 0.09 0.22 -0.04 4.32 4.58 1ncvA4 THR 31 HG23 -0.01 -0.05 0.02 -0.04 1.22 1.14 1ncvA4 THR 32 H 0.00 0.00 0.10 -0.55 8.28 7.83 1ncvA4 THR 32 HA 0.00 -0.28 0.54 -0.75 4.39 3.90 1ncvA4 THR 32 HB 0.01 -0.07 -0.21 -0.04 4.32 4.00 1ncvA4 THR 32 HG23 -0.01 0.07 -0.04 -0.04 1.22 1.19 1ncvA4 SER 33 H 0.01 0.01 0.14 -0.55 8.46 8.08 1ncvA4 SER 33 HA 0.02 0.03 0.25 -0.75 4.49 4.04 1ncvA4 SER 33 HB2 0.02 0.11 0.26 -0.04 3.95 4.31 1ncvA4 SER 33 HB3 0.03 0.08 0.17 -0.04 3.93 4.16 1ncvA4 SER 34 H 0.02 -0.06 0.11 -0.55 8.46 7.98 1ncvA4 SER 34 HA 0.03 0.03 0.37 -0.75 4.49 4.17 1ncvA4 SER 34 HB2 0.03 0.01 0.11 -0.04 3.95 4.06 1ncvA4 SER 34 HB3 0.05 0.11 0.47 -0.04 3.93 4.51 1ncvA4 HIS 35 H 0.11 0.21 -0.06 -0.55 8.41 8.12 1ncvA4 HIS 35 HA 0.00 0.20 0.71 -0.75 4.63 4.79 1ncvA4 HIS 35 HB2 0.00 -0.04 -0.18 -0.04 3.26 3.00 1ncvA4 HIS 35 HB3 0.00 0.00 0.12 -0.04 3.20 3.28 1ncvA4 HIS 35 HD2 0.00 -0.02 -0.02 -0.04 6.97 6.89 1ncvA4 HIS 35 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 1ncvA4 CYS 36 H 0.03 0.05 -0.29 -0.55 8.50 7.74 1ncvA4 CYS 36 HA 0.07 0.19 0.85 -0.75 4.58 4.94 1ncvA4 CYS 36 HB2 0.06 -0.07 -0.28 -0.04 2.97 2.63 1ncvA4 CYS 36 HB3 0.04 -0.05 -0.18 -0.04 2.97 2.73 1ncvA4 PRO 37 HA 0.02 -0.02 0.27 -0.51 4.44 4.20 1ncvA4 PRO 37 HB2 0.06 -0.00 0.15 -0.04 2.28 2.44 1ncvA4 PRO 37 HB3 0.04 -0.07 0.10 -0.04 2.02 2.05 1ncvA4 PRO 37 HG2 0.05 0.06 -0.05 -0.04 2.03 2.04 1ncvA4 PRO 37 HG3 0.04 0.01 0.07 -0.04 2.03 2.11 1ncvA4 PRO 37 HD2 0.05 0.07 0.22 -0.04 3.68 3.98 1ncvA4 PRO 37 HD3 0.04 0.05 0.15 -0.04 3.65 3.85 1ncvA4 ARG 38 HA 0.02 -0.01 0.75 -0.75 4.34 4.34 1ncvA4 ARG 38 HB2 0.03 -0.25 -0.28 -0.04 1.90 1.36 1ncvA4 ARG 38 HB3 0.02 -0.04 0.03 -0.04 1.80 1.76 1ncvA4 ARG 38 HG2 0.01 0.43 -0.20 -0.04 1.67 1.86 1ncvA4 ARG 38 HG3 0.02 -0.13 -0.17 -0.04 1.67 1.34 1ncvA4 ARG 38 HD2 0.03 0.17 -0.12 -0.04 3.22 3.26 1ncvA4 ARG 38 HD3 0.03 -0.12 -0.27 -0.04 3.22 2.82 1ncvA4 GLU 39 HA -0.02 -0.06 0.19 -0.75 4.29 3.65 1ncvA4 GLU 39 HB2 -0.03 -0.08 -0.02 -0.04 2.09 1.92 1ncvA4 GLU 39 HB3 -0.03 -0.04 0.00 -0.04 1.99 1.88 1ncvA4 GLU 39 HG2 -0.01 -0.04 -0.68 -0.04 2.34 1.56 1ncvA4 GLU 39 HG3 -0.03 0.11 -0.23 -0.04 2.34 2.15 1ncvA4 ALA 40 HA -0.03 -0.07 0.28 -0.75 4.34 3.77 1ncvA4 ALA 40 HB3 -0.06 0.07 0.41 -0.04 1.41 1.79 1ncvA4 VAL 41 H -0.06 0.40 0.19 -0.55 8.24 8.22 1ncvA4 VAL 41 HA 0.05 0.57 1.15 -0.75 4.13 5.14 1ncvA4 VAL 41 HB -0.13 -0.15 0.18 -0.04 2.12 1.98 1ncvA4 VAL 41 HG13 -0.41 -0.02 -0.18 -0.04 0.97 0.32 1ncvA4 VAL 41 HG23 0.07 0.07 -0.07 -0.04 0.95 0.98 1ncvA4 ILE 42 H 0.08 0.97 0.35 -0.55 8.25 9.10 1ncvA4 ILE 42 HA 0.30 0.23 1.21 -0.75 4.18 5.16 1ncvA4 ILE 42 HB 0.11 -0.15 -0.10 -0.04 1.89 1.71 1ncvA4 ILE 42 HG12 0.08 -0.03 -0.49 -0.04 1.49 1.01 1ncvA4 ILE 42 HG13 0.05 0.09 -0.30 -0.04 1.21 1.00 1ncvA4 ILE 42 HG23 0.14 -0.04 -0.31 -0.04 0.93 0.67 1ncvA4 ILE 42 HD13 0.06 -0.01 -0.23 -0.04 0.88 0.66 1ncvA4 PHE 43 H 0.45 0.83 0.39 -0.55 8.34 9.46 1ncvA4 PHE 43 HA 0.21 0.15 0.81 -0.75 4.62 5.04 1ncvA4 PHE 43 HB2 -0.00 0.01 0.36 -0.04 3.15 3.48 1ncvA4 PHE 43 HB3 0.01 -0.05 0.04 -0.04 3.06 3.02 1ncvA4 PHE 43 HD2 -0.35 0.06 -0.03 -0.04 7.28 6.93 1ncvA4 PHE 43 HE2 -1.09 0.08 -0.04 -0.04 7.38 6.29 1ncvA4 PHE 43 HZ -0.71 -0.01 -0.04 -0.04 7.32 6.52 1ncvA4 LYS 44 H 0.20 0.71 0.28 -0.55 8.42 9.05 1ncvA4 LYS 44 HA 0.12 0.41 0.77 -0.75 4.32 4.87 1ncvA4 LYS 44 HB2 0.11 -0.02 -0.05 -0.04 1.87 1.87 1ncvA4 LYS 44 HB3 0.11 0.14 0.29 -0.04 1.79 2.28 1ncvA4 LYS 44 HG2 0.07 0.34 0.14 -0.04 1.46 1.97 1ncvA4 LYS 44 HG3 0.06 -0.01 0.01 -0.04 1.46 1.48 1ncvA4 LYS 44 HD2 0.08 -0.22 0.22 -0.04 1.69 1.73 1ncvA4 LYS 44 HD3 0.08 0.04 -0.10 -0.04 1.68 1.66 1ncvA4 LYS 44 HE2 0.05 0.05 -0.02 -0.04 2.99 3.03 1ncvA4 LYS 44 HE3 0.04 0.05 0.01 -0.04 2.99 3.06 1ncvA4 THR 45 H 0.12 0.30 -0.15 -0.55 8.28 7.99 1ncvA4 THR 45 HA 0.10 0.01 1.04 -0.75 4.39 4.78 1ncvA4 THR 45 HB 0.10 0.21 0.20 -0.04 4.32 4.79 1ncvA4 THR 45 HG23 0.18 0.02 -0.35 -0.04 1.22 1.02 1ncvA4 LYS 46 H 0.07 0.56 0.25 -0.55 8.42 8.75 1ncvA4 LYS 46 HA 0.04 -0.02 0.14 -0.75 4.32 3.74 1ncvA4 LYS 46 HB2 0.04 0.19 0.06 -0.04 1.87 2.13 1ncvA4 LYS 46 HB3 0.03 0.01 -0.07 -0.04 1.79 1.72 1ncvA4 LYS 46 HG2 0.02 0.01 -0.07 -0.04 1.46 1.38 1ncvA4 LYS 46 HG3 0.03 -0.04 -0.05 -0.04 1.46 1.36 1ncvA4 LYS 46 HD2 0.01 -0.09 -0.01 -0.04 1.69 1.55 1ncvA4 LYS 46 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 1ncvA4 LYS 46 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1ncvA4 LYS 46 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1ncvA4 LEU 47 H 0.04 -0.08 -0.50 -0.55 8.37 7.29 1ncvA4 LEU 47 HA 0.03 -0.07 0.24 -0.75 4.35 3.79 1ncvA4 LEU 47 HB2 0.02 0.15 0.44 -0.04 1.64 2.21 1ncvA4 LEU 47 HB3 0.02 -0.05 0.11 -0.04 1.64 1.69 1ncvA4 LEU 47 HG 0.02 -0.15 -0.56 -0.04 1.64 0.91 1ncvA4 LEU 47 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1ncvA4 LEU 47 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.81 1ncvA4 ASP 48 H 0.04 0.01 -0.04 -0.55 8.40 7.86 1ncvA4 ASP 48 HA 0.05 -0.06 0.26 -0.75 4.63 4.12 1ncvA4 ASP 48 HB2 0.03 -0.01 -0.08 -0.04 2.71 2.61 1ncvA4 ASP 48 HB3 0.03 0.05 0.06 -0.04 2.70 2.81 1ncvA4 LYS 49 H 0.06 -0.03 -0.07 -0.55 8.42 7.83 1ncvA4 LYS 49 HA 0.05 0.19 0.80 -0.75 4.32 4.60 1ncvA4 LYS 49 HB2 0.07 -0.08 0.06 -0.04 1.87 1.87 1ncvA4 LYS 49 HB3 0.06 -0.10 0.09 -0.04 1.79 1.80 1ncvA4 LYS 49 HG2 0.03 -0.04 -0.07 -0.04 1.46 1.34 1ncvA4 LYS 49 HG3 0.04 0.25 -0.39 -0.04 1.46 1.32 1ncvA4 LYS 49 HD2 0.03 -0.00 -0.21 -0.04 1.69 1.47 1ncvA4 LYS 49 HD3 0.02 -0.11 -0.07 -0.04 1.68 1.48 1ncvA4 LYS 49 HE2 0.01 -0.10 -0.07 -0.04 2.99 2.80 1ncvA4 LYS 49 HE3 0.02 -0.09 -0.04 -0.04 2.99 2.84 1ncvA4 GLU 50 H 0.07 0.15 0.09 -0.55 8.60 8.37 1ncvA4 GLU 50 HA 0.09 0.14 0.65 -0.75 4.29 4.42 1ncvA4 GLU 50 HB2 0.06 0.00 -0.14 -0.04 2.09 1.97 1ncvA4 GLU 50 HB3 0.07 -0.09 0.25 -0.04 1.99 2.18 1ncvA4 GLU 50 HG2 0.06 0.02 -0.03 -0.04 2.34 2.34 1ncvA4 GLU 50 HG3 0.06 -0.04 0.04 -0.04 2.34 2.36 1ncvA4 ILE 51 H 0.14 0.68 0.22 -0.55 8.25 8.75 1ncvA4 ILE 51 HA 0.11 0.10 0.94 -0.75 4.18 4.57 1ncvA4 ILE 51 HB 0.12 0.10 0.33 -0.04 1.89 2.40 1ncvA4 ILE 51 HG12 0.12 -0.07 -0.13 -0.04 1.49 1.37 1ncvA4 ILE 51 HG13 0.14 0.03 -0.05 -0.04 1.21 1.29 1ncvA4 ILE 51 HG23 -0.55 0.00 -0.08 -0.04 0.93 0.26 1ncvA4 ILE 51 HD13 0.27 0.06 -0.13 -0.04 0.88 1.03 1ncvA4 CYS 52 H -0.04 0.04 0.10 -0.55 8.50 8.06 1ncvA4 CYS 52 HA 0.03 0.17 0.47 -0.75 4.58 4.49 1ncvA4 CYS 52 HB2 0.04 -0.00 -0.14 -0.04 2.97 2.82 1ncvA4 CYS 52 HB3 -0.01 -0.52 0.34 -0.04 2.97 2.74 1ncvA4 ALA 53 H -0.04 0.74 0.16 -0.55 8.40 8.72 1ncvA4 ALA 53 HA -0.17 0.18 1.05 -0.75 4.34 4.64 1ncvA4 ALA 53 HB3 -0.43 -0.05 -0.12 -0.04 1.41 0.76 1ncvA4 ASP 54 HA -0.18 -0.23 0.21 -0.75 4.63 3.68 1ncvA4 ASP 54 HB2 -0.08 0.62 0.53 -0.04 2.71 3.73 1ncvA4 ASP 54 HB3 -0.08 0.03 0.32 -0.04 2.70 2.93 1ncvA4 PRO 55 HA -0.04 -0.01 0.22 -0.51 4.44 4.10 1ncvA4 PRO 55 HB2 -0.02 0.02 0.05 -0.04 2.28 2.29 1ncvA4 PRO 55 HB3 -0.02 -0.00 0.11 -0.04 2.02 2.06 1ncvA4 PRO 55 HG2 -0.02 0.12 -0.11 -0.04 2.03 1.97 1ncvA4 PRO 55 HG3 -0.02 0.04 0.00 -0.04 2.03 2.01 1ncvA4 PRO 55 HD2 -0.05 0.43 -0.01 -0.04 3.68 4.02 1ncvA4 PRO 55 HD3 -0.04 0.04 0.17 -0.04 3.65 3.78 1ncvA4 THR 56 H -0.02 0.65 0.25 -0.55 8.28 8.61 1ncvA4 THR 56 HA 0.00 0.06 0.82 -0.75 4.39 4.52 1ncvA4 THR 56 HB 0.01 0.13 0.24 -0.04 4.32 4.66 1ncvA4 THR 56 HG23 0.02 -0.02 0.10 -0.04 1.22 1.28 1ncvA4 GLN 57 H -0.04 0.17 -0.78 -0.55 8.47 7.27 1ncvA4 GLN 57 HA 0.05 0.12 0.42 -0.75 4.36 4.19 1ncvA4 GLN 57 HB2 -0.02 0.35 0.02 -0.04 2.15 2.46 1ncvA4 GLN 57 HB3 -0.12 0.11 -0.04 -0.04 2.02 1.93 1ncvA4 GLN 57 HG2 -0.57 -0.25 0.26 -0.04 2.40 1.80 1ncvA4 GLN 57 HG3 -0.08 0.05 0.25 -0.04 2.39 2.56 1ncvA4 GLN 57 HE21 -0.07 0.45 0.15 -0.04 6.97 7.46 1ncvA4 GLN 57 HE22 -0.08 0.07 -0.01 -0.04 7.69 7.62 1ncvA4 LYS 58 H -0.01 0.29 0.01 -0.55 8.42 8.15 1ncvA4 LYS 58 HA -0.04 0.08 0.36 -0.75 4.32 3.96 1ncvA4 LYS 58 HB2 0.04 0.07 0.09 -0.04 1.87 2.03 1ncvA4 LYS 58 HB3 0.04 0.05 0.13 -0.04 1.79 1.98 1ncvA4 LYS 58 HG2 0.12 0.07 -0.04 -0.04 1.46 1.57 1ncvA4 LYS 58 HG3 0.21 -0.28 -0.07 -0.04 1.46 1.29 1ncvA4 LYS 58 HD2 0.09 -0.03 -0.39 -0.04 1.69 1.32 1ncvA4 LYS 58 HD3 0.09 0.02 -0.13 -0.04 1.68 1.63 1ncvA4 LYS 58 HE2 0.12 0.01 -0.11 -0.04 2.99 2.98 1ncvA4 LYS 58 HE3 0.25 -0.03 -0.15 -0.04 2.99 3.03 1ncvA4 TRP 59 H 0.07 0.08 -0.60 -0.55 7.97 6.97 1ncvA4 TRP 59 HA 0.04 0.10 0.49 -0.75 4.62 4.51 1ncvA4 TRP 59 HB2 0.00 0.04 0.01 -0.04 3.23 3.24 1ncvA4 TRP 59 HB3 0.01 -0.01 0.03 -0.04 3.23 3.21 1ncvA4 TRP 59 HD1 0.01 -0.07 -0.07 -0.04 7.22 7.05 1ncvA4 TRP 59 HE1 0.04 0.34 0.19 -0.04 10.20 10.72 1ncvA4 TRP 59 HE3 -0.04 0.00 -0.26 -0.04 7.59 7.25 1ncvA4 TRP 59 HZ2 -0.25 0.12 0.03 -0.04 7.44 7.30 1ncvA4 TRP 59 HZ3 -1.09 0.03 -0.08 -0.04 7.13 5.94 1ncvA4 TRP 59 HH2 -1.14 -0.03 -0.05 -0.04 7.19 5.93 1ncvA4 VAL 60 H -1.21 0.65 0.08 -0.55 8.24 7.21 1ncvA4 VAL 60 HA -0.27 0.08 0.58 -0.75 4.13 3.76 1ncvA4 VAL 60 HB -0.72 0.08 0.09 -0.04 2.12 1.53 1ncvA4 VAL 60 HG13 -0.12 0.00 -0.07 -0.04 0.97 0.74 1ncvA4 VAL 60 HG23 -2.62 -0.03 0.03 -0.04 0.95 -1.71 1ncvA4 GLN 61 H -0.32 0.38 -0.23 -0.55 8.47 7.75 1ncvA4 GLN 61 HA -0.11 0.09 0.27 -0.75 4.36 3.87 1ncvA4 GLN 61 HB2 -0.07 -0.01 0.09 -0.04 2.15 2.13 1ncvA4 GLN 61 HB3 -0.05 0.07 -0.08 -0.04 2.02 1.92 1ncvA4 GLN 61 HG2 -0.12 0.00 -0.02 -0.04 2.40 2.22 1ncvA4 GLN 61 HG3 -0.09 0.00 -0.04 -0.04 2.39 2.21 1ncvA4 GLN 61 HE21 -0.26 -0.10 -0.13 -0.04 6.97 6.44 1ncvA4 GLN 61 HE22 -0.27 -0.07 -0.18 -0.04 7.69 7.13 1ncvA4 ASP 62 H -0.03 0.54 -0.27 -0.55 8.40 8.09 1ncvA4 ASP 62 HA 0.05 0.02 0.22 -0.75 4.63 4.17 1ncvA4 ASP 62 HB2 0.07 -0.02 0.10 -0.04 2.71 2.82 1ncvA4 ASP 62 HB3 0.12 0.02 0.12 -0.04 2.70 2.91 1ncvA4 PHE 63 H 0.10 0.13 -0.77 -0.55 8.34 7.25 1ncvA4 PHE 63 HA -0.05 -0.10 0.35 -0.75 4.62 4.07 1ncvA4 PHE 63 HB2 0.16 0.10 0.24 -0.04 3.15 3.60 1ncvA4 PHE 63 HB3 -0.26 0.07 0.33 -0.04 3.06 3.16 1ncvA4 PHE 63 HD2 -0.60 0.02 -0.10 -0.04 7.28 6.56 1ncvA4 PHE 63 HE2 -0.58 0.02 -0.12 -0.04 7.38 6.66 1ncvA4 PHE 63 HZ -0.16 -0.05 -0.09 -0.04 7.32 6.97 1ncvA4 MET 64 H -0.12 0.34 0.07 -0.55 8.47 8.21 1ncvA4 MET 64 HA -0.62 -0.04 0.45 -0.75 4.52 3.56 1ncvA4 MET 64 HB2 -0.06 0.04 -0.01 -0.04 2.15 2.09 1ncvA4 MET 64 HB3 -0.11 -0.03 0.07 -0.04 2.03 1.92 1ncvA4 MET 64 HG2 -0.07 -0.01 0.02 -0.04 2.63 2.54 1ncvA4 MET 64 HG3 -0.09 0.03 0.14 -0.04 2.56 2.60 1ncvA4 MET 64 HE3 -0.03 0.01 -0.05 -0.04 2.10 1.99 1ncvA4 LYS 65 H -0.11 0.56 -0.52 -0.55 8.42 7.81 1ncvA4 LYS 65 HA -0.07 0.07 0.80 -0.75 4.32 4.37 1ncvA4 LYS 65 HB2 -0.04 -0.07 0.10 -0.04 1.87 1.82 1ncvA4 LYS 65 HB3 -0.04 -0.05 -0.02 -0.04 1.79 1.63 1ncvA4 LYS 65 HG2 -0.03 -0.12 -0.06 -0.04 1.46 1.22 1ncvA4 LYS 65 HG3 -0.04 0.11 -0.08 -0.04 1.46 1.41 1ncvA4 LYS 65 HD2 -0.00 -0.20 -0.33 -0.04 1.69 1.11 1ncvA4 LYS 65 HD3 -0.01 0.47 -0.03 -0.04 1.68 2.06 1ncvA4 LYS 65 HE2 -0.03 -0.04 0.02 -0.04 2.99 2.90 1ncvA4 LYS 65 HE3 0.00 -0.11 -0.07 -0.04 2.99 2.77 1ncvA4 HIS 66 H -0.10 0.56 0.15 -0.55 8.41 8.47 1ncvA4 HIS 66 HA -0.05 -0.02 0.76 -0.75 4.63 4.56 1ncvA4 HIS 66 HB2 0.01 -0.07 -0.49 -0.04 3.26 2.67 1ncvA4 HIS 66 HB3 -0.13 -0.07 -0.08 -0.04 3.20 2.87 1ncvA4 HIS 66 HD2 0.01 -0.01 -0.13 -0.04 6.97 6.79 1ncvA4 HIS 66 HE1 0.04 -0.06 -0.02 -0.04 7.75 7.67 1ncvA4 LEU 67 H -0.33 0.62 0.17 -0.55 8.37 8.28 1ncvA4 LEU 67 HA -0.09 0.16 0.98 -0.75 4.35 4.64 1ncvA4 LEU 67 HB2 -0.77 -0.05 -0.01 -0.04 1.64 0.77 1ncvA4 LEU 67 HB3 -0.96 0.11 0.08 -0.04 1.64 0.83 1ncvA4 LEU 67 HG 0.06 0.02 -0.08 -0.04 1.64 1.60 1ncvA4 LEU 67 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 1ncvA4 LEU 67 HD23 -0.84 -0.02 -0.07 -0.04 0.89 -0.08 1ncvA4 ASP 68 H -0.10 0.55 0.18 -0.55 8.40 8.49 1ncvA4 ASP 68 HA 0.09 0.03 0.43 -0.75 4.63 4.42 1ncvA4 ASP 68 HB2 0.02 0.19 0.24 -0.04 2.71 3.11 1ncvA4 ASP 68 HB3 -0.05 -0.11 0.12 -0.04 2.70 2.62 1ncvA4 LYS 69 H -0.05 0.01 -0.57 -0.55 8.42 7.26 1ncvA4 LYS 69 HA -0.04 -0.04 0.29 -0.75 4.32 3.78 1ncvA4 LYS 69 HB2 -0.08 0.17 -0.26 -0.04 1.87 1.65 1ncvA4 LYS 69 HB3 -0.08 -0.08 -0.05 -0.04 1.79 1.55 1ncvA4 LYS 69 HG2 -0.06 -0.08 -0.14 -0.04 1.46 1.14 1ncvA4 LYS 69 HG3 -0.10 0.14 -0.10 -0.04 1.46 1.36 1ncvA4 LYS 69 HD2 -0.06 -0.05 0.01 -0.04 1.69 1.56 1ncvA4 LYS 69 HD3 -0.04 0.01 0.05 -0.04 1.68 1.65 1ncvA4 LYS 69 HE2 -0.04 0.02 0.01 -0.04 2.99 2.94 1ncvA4 LYS 69 HE3 -0.03 -0.06 -0.00 -0.04 2.99 2.85 1ncvA4 LYS 70 H -0.03 0.43 -0.27 -0.55 8.42 8.00 1ncvA4 LYS 70 HA -0.02 0.23 1.15 -0.75 4.32 4.92 1ncvA4 LYS 70 HB2 -0.01 -0.12 0.11 -0.04 1.87 1.82 1ncvA4 LYS 70 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.72 1ncvA4 LYS 70 HG2 0.00 -0.11 0.03 -0.04 1.46 1.34 1ncvA4 LYS 70 HG3 -0.02 0.21 0.10 -0.04 1.46 1.71 1ncvA4 LYS 70 HD2 0.01 -0.13 -0.05 -0.04 1.69 1.48 1ncvA4 LYS 70 HD3 0.02 -0.06 -0.04 -0.04 1.68 1.55 1ncvA4 LYS 70 HE2 0.00 0.32 -0.15 -0.04 2.99 3.13 1ncvA4 LYS 70 HE3 -0.01 -0.04 -0.55 -0.04 2.99 2.35 1ncvA4 THR 71 H -0.01 -0.03 0.14 -0.55 8.28 7.82 1ncvA4 THR 71 HA -0.02 -0.11 0.35 -0.75 4.39 3.85 1ncvA4 THR 71 HB -0.04 0.32 0.44 -0.04 4.32 5.00 1ncvA4 THR 71 HG23 -0.05 0.01 0.15 -0.04 1.22 1.29 1ncvA4 GLN 72 H -0.03 0.03 0.13 -0.55 8.47 8.06 1ncvA4 GLN 72 HA -0.02 0.18 0.68 -0.75 4.36 4.45 1ncvA4 GLN 72 HB2 -0.02 0.02 -0.08 -0.04 2.15 2.03 1ncvA4 GLN 72 HB3 -0.02 -0.03 0.11 -0.04 2.02 2.04 1ncvA4 GLN 72 HG2 -0.02 -0.01 0.12 -0.04 2.40 2.44 1ncvA4 GLN 72 HG3 -0.01 -0.02 0.03 -0.04 2.39 2.34 1ncvA4 GLN 72 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.90 1ncvA4 GLN 72 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.63 1ncvA4 THR 73 H -0.02 0.02 0.11 -0.55 8.28 7.84 1ncvA4 THR 73 HA -0.02 -0.04 0.32 -0.75 4.39 3.90 1ncvA4 THR 73 HB -0.02 0.07 0.12 -0.04 4.32 4.45 1ncvA4 THR 73 HG23 -0.02 0.01 0.05 -0.04 1.22 1.22 1ncvA4 PRO 74 HA -0.01 0.15 0.86 -0.51 4.44 4.94 1ncvA4 PRO 74 HB2 -0.01 -0.03 0.08 -0.04 2.28 2.28 1ncvA4 PRO 74 HB3 -0.01 -0.08 -0.04 -0.04 2.02 1.85 1ncvA4 PRO 74 HG2 -0.01 0.08 -0.02 -0.04 2.03 2.03 1ncvA4 PRO 74 HG3 -0.01 -0.04 0.04 -0.04 2.03 1.98 1ncvA4 PRO 74 HD2 -0.02 0.11 0.19 -0.04 3.68 3.92 1ncvA4 PRO 74 HD3 -0.01 0.02 0.13 -0.04 3.65 3.74 1ncvA4 LYS 75 HA -0.01 -0.07 0.31 -0.75 4.32 3.80 1ncvA4 LYS 75 HB2 -0.01 0.02 0.22 -0.04 1.87 2.06 1ncvA4 LYS 75 HB3 -0.01 0.19 0.37 -0.04 1.79 2.30 1ncvA4 LYS 75 HG2 -0.01 0.02 0.06 -0.04 1.46 1.49 1ncvA4 LYS 75 HG3 -0.01 -0.07 0.04 -0.04 1.46 1.39 1ncvA4 LYS 75 HD2 -0.01 -0.05 0.05 -0.04 1.69 1.64 1ncvA4 LYS 75 HD3 -0.01 0.11 0.10 -0.04 1.68 1.83 1ncvA4 LYS 75 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1ncvA4 LYS 75 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.91 1ncvA4 LEU 76 H -0.01 0.02 0.10 -0.55 8.37 7.93 1ncvA4 LEU 76 HA -0.01 0.02 0.18 -0.75 4.35 3.80 1ncvA4 LEU 76 HB2 -0.01 0.03 -0.13 -0.04 1.64 1.49 1ncvA4 LEU 76 HB3 -0.01 0.00 0.05 -0.04 1.64 1.64 1ncvA4 LEU 76 HG -0.01 -0.02 0.08 -0.04 1.64 1.65 1ncvA4 LEU 76 HD13 -0.01 -0.00 0.00 -0.04 0.93 0.88 1ncvA4 LEU 76 HD23 -0.01 0.00 0.05 -0.04 0.89 0.90