============================================================================= 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 -2.140 6.886 -1.151 -99.200 -91.000 PHE 15 1.000 -7.550 1.746 4.816 -99.200 -91.000 TYR 28 0.840 -1.340 -9.938 9.089 -99.200 -91.000 HIS 35 0.900 0.432 -4.853 -1.824 -99.200 -91.000 PHE 43 1.000 -5.017 -6.673 7.458 -99.200 -91.000 TRP 59 1.040 -6.672 -0.747 7.980 -99.200 -91.000 TRP6 59 1.020 -6.441 -2.850 7.078 -99.200 -91.000 PHE 63 1.000 -6.924 -6.233 12.382 -99.200 -91.000 HIS 66 0.900 -4.935 -9.949 18.031 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ncvA5 GLN 1 HA -0.01 -0.01 -0.06 -0.75 4.36 3.53 1ncvA5 GLN 1 HB2 -0.01 -0.05 0.04 -0.04 2.15 2.09 1ncvA5 GLN 1 HB3 -0.01 -0.04 -0.08 -0.04 2.02 1.85 1ncvA5 GLN 1 HG2 -0.01 0.03 0.02 -0.04 2.40 2.40 1ncvA5 GLN 1 HG3 -0.01 -0.00 0.04 -0.04 2.39 2.37 1ncvA5 GLN 1 HE21 -0.01 0.02 0.00 -0.04 6.97 6.94 1ncvA5 GLN 1 HE22 -0.00 -0.04 -0.00 -0.04 7.69 7.61 1ncvA5 PRO 2 HA -0.03 0.15 0.70 -0.51 4.44 4.76 1ncvA5 PRO 2 HB2 -0.02 -0.01 -0.03 -0.04 2.28 2.17 1ncvA5 PRO 2 HB3 -0.03 0.02 0.00 -0.04 2.02 1.98 1ncvA5 PRO 2 HG2 -0.01 0.02 -0.02 -0.04 2.03 1.98 1ncvA5 PRO 2 HG3 -0.02 0.07 -0.17 -0.04 2.03 1.87 1ncvA5 PRO 2 HD2 -0.01 0.04 0.13 -0.04 3.68 3.79 1ncvA5 PRO 2 HD3 -0.01 0.13 0.11 -0.04 3.65 3.84 1ncvA5 VAL 3 H -0.03 0.52 0.13 -0.55 8.24 8.31 1ncvA5 VAL 3 HA -0.02 -0.01 0.36 -0.75 4.13 3.70 1ncvA5 VAL 3 HB -0.01 0.10 0.14 -0.04 2.12 2.31 1ncvA5 VAL 3 HG13 -0.00 0.02 -0.15 -0.04 0.97 0.80 1ncvA5 VAL 3 HG23 -0.00 -0.02 0.02 -0.04 0.95 0.91 1ncvA5 GLY 4 H -0.01 0.31 -1.15 -0.55 8.43 7.04 1ncvA5 GLY 4 HA2 -0.01 -0.09 0.32 -0.51 4.01 3.72 1ncvA5 GLY 4 HA3 0.00 0.07 0.41 -0.51 4.01 3.98 1ncvA5 ILE 5 H -0.00 0.11 -0.09 -0.55 8.25 7.72 1ncvA5 ILE 5 HA -0.00 -0.04 0.26 -0.75 4.18 3.65 1ncvA5 ILE 5 HB -0.00 -0.00 0.14 -0.04 1.89 1.98 1ncvA5 ILE 5 HG12 -0.00 0.18 0.08 -0.04 1.49 1.70 1ncvA5 ILE 5 HG13 -0.00 -0.10 0.03 -0.04 1.21 1.10 1ncvA5 ILE 5 HG23 0.00 -0.03 0.04 -0.04 0.93 0.90 1ncvA5 ILE 5 HD13 -0.01 -0.08 -0.18 -0.04 0.88 0.58 1ncvA5 ASN 6 H -0.00 0.13 0.38 -0.55 8.53 8.49 1ncvA5 ASN 6 HA -0.01 0.22 0.45 -0.75 4.76 4.67 1ncvA5 ASN 6 HB2 -0.01 -0.08 0.18 -0.04 2.88 2.94 1ncvA5 ASN 6 HB3 -0.00 -0.03 -0.05 -0.04 2.79 2.67 1ncvA5 ASN 6 HD21 -0.01 -0.02 0.21 -0.04 7.03 7.18 1ncvA5 ASN 6 HD22 -0.01 -0.08 0.09 -0.04 7.74 7.71 1ncvA5 THR 7 H -0.01 0.05 0.17 -0.55 8.28 7.94 1ncvA5 THR 7 HA -0.02 0.19 0.80 -0.75 4.39 4.60 1ncvA5 THR 7 HB -0.02 0.22 -0.11 -0.04 4.32 4.37 1ncvA5 THR 7 HG23 -0.03 -0.04 0.06 -0.04 1.22 1.17 1ncvA5 SER 8 H -0.01 -0.04 0.16 -0.55 8.46 8.02 1ncvA5 SER 8 HA -0.00 0.45 0.59 -0.75 4.49 4.77 1ncvA5 SER 8 HB2 0.01 -0.01 0.20 -0.04 3.95 4.10 1ncvA5 SER 8 HB3 -0.02 0.10 0.02 -0.04 3.93 3.98 1ncvA5 THR 9 H 0.01 -0.03 0.21 -0.55 8.28 7.92 1ncvA5 THR 9 HA 0.04 -0.04 0.40 -0.75 4.39 4.03 1ncvA5 THR 9 HB 0.02 0.01 0.15 -0.04 4.32 4.45 1ncvA5 THR 9 HG23 0.01 -0.03 0.04 -0.04 1.22 1.20 1ncvA5 THR 10 H 0.05 -0.09 -0.19 -0.55 8.28 7.50 1ncvA5 THR 10 HA 0.00 0.23 0.73 -0.75 4.39 4.60 1ncvA5 THR 10 HB -0.13 -0.22 0.05 -0.04 4.32 3.97 1ncvA5 THR 10 HG23 -0.09 0.09 -0.12 -0.04 1.22 1.06 1ncvA5 CYS 11 H -0.01 0.24 0.11 -0.55 8.50 8.29 1ncvA5 CYS 11 HA 0.07 0.06 0.40 -0.75 4.58 4.35 1ncvA5 CYS 11 HB2 0.07 -0.04 0.05 -0.04 2.97 3.01 1ncvA5 CYS 11 HB3 0.09 0.05 0.04 -0.04 2.97 3.11 1ncvA5 CYS 12 H 0.19 0.06 -0.54 -0.55 8.50 7.65 1ncvA5 CYS 12 HA 0.27 0.21 0.74 -0.75 4.58 5.04 1ncvA5 CYS 12 HB2 0.18 0.03 -0.15 -0.04 2.97 2.99 1ncvA5 CYS 12 HB3 0.19 -0.00 -0.02 -0.04 2.97 3.09 1ncvA5 TYR 13 H 0.34 0.64 -0.10 -0.55 8.29 8.62 1ncvA5 TYR 13 HA 0.05 -0.08 0.32 -0.75 4.56 4.09 1ncvA5 TYR 13 HB2 0.04 -0.03 -0.01 -0.04 3.06 3.02 1ncvA5 TYR 13 HB3 0.04 0.09 -0.00 -0.04 2.98 3.07 1ncvA5 TYR 13 HD2 0.05 0.01 -0.21 -0.04 7.15 6.96 1ncvA5 TYR 13 HE2 0.05 0.00 -0.05 -0.04 6.85 6.80 1ncvA5 ARG 14 H -0.90 0.32 0.32 -0.55 8.46 7.64 1ncvA5 ARG 14 HA -0.07 -0.08 0.74 -0.75 4.34 4.18 1ncvA5 ARG 14 HB2 -0.30 -0.10 -0.06 -0.04 1.90 1.39 1ncvA5 ARG 14 HB3 -0.65 0.09 0.12 -0.04 1.80 1.32 1ncvA5 ARG 14 HG2 0.01 -0.06 0.02 -0.04 1.67 1.60 1ncvA5 ARG 14 HG3 0.06 0.03 -0.07 -0.04 1.67 1.65 1ncvA5 ARG 14 HD2 0.07 -0.06 0.06 -0.04 3.22 3.26 1ncvA5 ARG 14 HD3 0.05 -0.00 0.12 -0.04 3.22 3.35 1ncvA5 PHE 15 HA -0.06 0.07 0.47 -0.75 4.62 4.34 1ncvA5 PHE 15 HB2 0.14 -0.16 0.21 -0.04 3.15 3.29 1ncvA5 PHE 15 HB3 0.10 0.08 0.13 -0.04 3.06 3.33 1ncvA5 PHE 15 HD2 0.16 0.00 0.01 -0.04 7.28 7.41 1ncvA5 PHE 15 HE2 -0.22 0.01 -0.07 -0.04 7.38 7.06 1ncvA5 PHE 15 HZ -0.21 -0.08 0.06 -0.04 7.32 7.06 1ncvA5 ILE 16 H 0.16 -0.01 0.11 -0.55 8.25 7.96 1ncvA5 ILE 16 HA -0.05 0.03 0.62 -0.75 4.18 4.03 1ncvA5 ILE 16 HB 0.07 -0.08 0.15 -0.04 1.89 1.99 1ncvA5 ILE 16 HG12 0.07 0.07 -0.10 -0.04 1.49 1.50 1ncvA5 ILE 16 HG13 0.08 -0.10 -0.28 -0.04 1.21 0.86 1ncvA5 ILE 16 HG23 0.02 -0.01 0.12 -0.04 0.93 1.02 1ncvA5 ILE 16 HD13 0.13 -0.01 -0.01 -0.04 0.88 0.96 1ncvA5 ASN 17 HA -1.13 -0.04 0.24 -0.75 4.76 3.07 1ncvA5 ASN 17 HB2 -0.34 0.06 -0.12 -0.04 2.88 2.44 1ncvA5 ASN 17 HB3 -0.45 0.05 0.03 -0.04 2.79 2.38 1ncvA5 ASN 17 HD21 -1.92 -0.08 -0.09 -0.04 7.03 4.90 1ncvA5 ASN 17 HD22 -0.42 0.52 0.01 -0.04 7.74 7.80 1ncvA5 LYS 18 H -0.89 0.09 0.09 -0.55 8.42 7.16 1ncvA5 LYS 18 HA -0.14 -0.14 0.39 -0.75 4.32 3.68 1ncvA5 LYS 18 HB2 -0.20 0.07 -0.04 -0.04 1.87 1.66 1ncvA5 LYS 18 HB3 -0.14 -0.01 0.00 -0.04 1.79 1.60 1ncvA5 LYS 18 HG2 -0.12 0.03 0.01 -0.04 1.46 1.34 1ncvA5 LYS 18 HG3 -0.08 -0.04 0.04 -0.04 1.46 1.34 1ncvA5 LYS 18 HD2 -0.28 0.04 0.03 -0.04 1.69 1.44 1ncvA5 LYS 18 HD3 -0.11 0.01 0.03 -0.04 1.68 1.56 1ncvA5 LYS 18 HE2 0.05 -0.03 0.05 -0.04 2.99 3.02 1ncvA5 LYS 18 HE3 -0.67 -0.05 0.10 -0.04 2.99 2.34 1ncvA5 LYS 19 H -0.48 0.03 0.03 -0.55 8.42 7.45 1ncvA5 LYS 19 HA -0.27 0.19 0.56 -0.75 4.32 4.05 1ncvA5 LYS 19 HB2 -0.65 0.13 -0.20 -0.04 1.87 1.11 1ncvA5 LYS 19 HB3 -1.52 -0.09 -0.01 -0.04 1.79 0.12 1ncvA5 LYS 19 HG2 -0.99 -0.04 -0.11 -0.04 1.46 0.28 1ncvA5 LYS 19 HG3 -0.58 -0.03 0.03 -0.04 1.46 0.83 1ncvA5 LYS 19 HD2 -0.21 0.03 -0.13 -0.04 1.69 1.35 1ncvA5 LYS 19 HD3 -0.22 -0.07 -0.10 -0.04 1.68 1.25 1ncvA5 LYS 19 HE2 -0.12 0.06 -0.23 -0.04 2.99 2.65 1ncvA5 LYS 19 HE3 -0.07 -0.04 -0.19 -0.04 2.99 2.65 1ncvA5 ILE 20 H -0.12 0.10 -0.08 -0.55 8.25 7.59 1ncvA5 ILE 20 HA -0.01 0.01 0.27 -0.75 4.18 3.69 1ncvA5 ILE 20 HB -0.01 0.03 0.00 -0.04 1.89 1.87 1ncvA5 ILE 20 HG12 -0.02 -0.03 -0.32 -0.04 1.49 1.09 1ncvA5 ILE 20 HG13 -0.02 0.05 -0.10 -0.04 1.21 1.10 1ncvA5 ILE 20 HG23 -0.04 0.01 0.01 -0.04 0.93 0.87 1ncvA5 ILE 20 HD13 -0.07 -0.01 -0.19 -0.04 0.88 0.57 1ncvA5 PRO 21 HA 0.12 0.21 0.73 -0.51 4.44 4.99 1ncvA5 PRO 21 HB2 0.01 0.04 0.17 -0.04 2.28 2.45 1ncvA5 PRO 21 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 1ncvA5 PRO 21 HG2 0.02 0.05 0.03 -0.04 2.03 2.10 1ncvA5 PRO 21 HG3 0.06 0.02 -0.09 -0.04 2.03 1.98 1ncvA5 PRO 21 HD2 0.01 0.15 0.03 -0.04 3.68 3.83 1ncvA5 PRO 21 HD3 0.01 0.05 0.15 -0.04 3.65 3.82 1ncvA5 LYS 22 H 0.04 0.28 -0.82 -0.55 8.42 7.36 1ncvA5 LYS 22 HA 0.02 0.12 0.57 -0.75 4.32 4.27 1ncvA5 LYS 22 HB2 0.01 -0.04 -0.07 -0.04 1.87 1.73 1ncvA5 LYS 22 HB3 0.01 0.05 0.13 -0.04 1.79 1.94 1ncvA5 LYS 22 HG2 0.01 -0.12 -0.56 -0.04 1.46 0.75 1ncvA5 LYS 22 HG3 0.00 -0.02 -0.10 -0.04 1.46 1.31 1ncvA5 LYS 22 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 1ncvA5 LYS 22 HD3 0.01 0.22 0.19 -0.04 1.68 2.06 1ncvA5 LYS 22 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 1ncvA5 LYS 22 HE3 0.00 -0.05 -0.03 -0.04 2.99 2.86 1ncvA5 GLN 23 H 0.06 0.08 -0.27 -0.55 8.47 7.79 1ncvA5 GLN 23 HA 0.06 0.10 0.18 -0.75 4.36 3.94 1ncvA5 GLN 23 HB2 0.10 0.04 -0.01 -0.04 2.15 2.24 1ncvA5 GLN 23 HB3 0.06 0.04 -0.10 -0.04 2.02 1.97 1ncvA5 GLN 23 HG2 0.11 0.06 -0.02 -0.04 2.40 2.51 1ncvA5 GLN 23 HG3 0.06 -0.18 0.04 -0.04 2.39 2.27 1ncvA5 GLN 23 HE21 0.25 0.02 -0.04 -0.04 6.97 7.16 1ncvA5 GLN 23 HE22 0.07 0.03 -0.05 -0.04 7.69 7.70 1ncvA5 ARG 24 H 0.03 0.05 -0.06 -0.55 8.46 7.93 1ncvA5 ARG 24 HA 0.01 -0.03 0.34 -0.75 4.34 3.91 1ncvA5 ARG 24 HB2 -0.00 -0.07 0.16 -0.04 1.90 1.95 1ncvA5 ARG 24 HB3 0.00 0.13 0.46 -0.04 1.80 2.35 1ncvA5 ARG 24 HG2 -0.01 -0.08 -0.59 -0.04 1.67 0.96 1ncvA5 ARG 24 HG3 -0.01 -0.11 0.04 -0.04 1.67 1.54 1ncvA5 ARG 24 HD2 -0.02 -0.08 -0.03 -0.04 3.22 3.05 1ncvA5 ARG 24 HD3 -0.01 -0.08 0.04 -0.04 3.22 3.12 1ncvA5 LEU 25 H 0.01 0.11 0.13 -0.55 8.37 8.08 1ncvA5 LEU 25 HA -0.00 0.20 0.94 -0.75 4.35 4.73 1ncvA5 LEU 25 HB2 -0.01 -0.02 -0.23 -0.04 1.64 1.34 1ncvA5 LEU 25 HB3 0.01 0.01 0.04 -0.04 1.64 1.66 1ncvA5 LEU 25 HG 0.02 0.01 0.02 -0.04 1.64 1.65 1ncvA5 LEU 25 HD13 0.03 0.03 -0.01 -0.04 0.93 0.95 1ncvA5 LEU 25 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.74 1ncvA5 GLU 26 H 0.02 0.45 0.40 -0.55 8.60 8.93 1ncvA5 GLU 26 HA 0.00 0.13 0.71 -0.75 4.29 4.38 1ncvA5 GLU 26 HB2 0.02 -0.10 -0.84 -0.04 2.09 1.13 1ncvA5 GLU 26 HB3 0.02 0.03 -0.24 -0.04 1.99 1.76 1ncvA5 GLU 26 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.27 1ncvA5 GLU 26 HG3 0.01 -0.04 -0.17 -0.04 2.34 2.09 1ncvA5 SER 27 H 0.04 0.46 0.36 -0.55 8.46 8.76 1ncvA5 SER 27 HA -0.05 -0.03 0.34 -0.75 4.49 3.99 1ncvA5 SER 27 HB2 -0.06 0.09 0.18 -0.04 3.95 4.12 1ncvA5 SER 27 HB3 -0.03 0.25 0.37 -0.04 3.93 4.48 1ncvA5 TYR 28 H -0.18 0.25 0.22 -0.55 8.29 8.04 1ncvA5 TYR 28 HA -0.52 0.22 0.95 -0.75 4.56 4.45 1ncvA5 TYR 28 HB2 -2.39 0.00 -0.11 -0.04 3.06 0.52 1ncvA5 TYR 28 HB3 -1.44 -0.06 -0.04 -0.04 2.98 1.40 1ncvA5 TYR 28 HD2 -0.36 -0.06 -0.26 -0.04 7.15 6.43 1ncvA5 TYR 28 HE2 0.00 0.04 -0.44 -0.04 6.85 6.41 1ncvA5 ARG 29 H -0.17 0.66 0.24 -0.55 8.46 8.63 1ncvA5 ARG 29 HA -0.01 0.17 0.80 -0.75 4.34 4.55 1ncvA5 ARG 29 HB2 -0.05 -0.04 0.37 -0.04 1.90 2.14 1ncvA5 ARG 29 HB3 -0.03 -0.01 0.10 -0.04 1.80 1.81 1ncvA5 ARG 29 HG2 -0.00 -0.04 -0.05 -0.04 1.67 1.53 1ncvA5 ARG 29 HG3 0.00 0.02 -0.07 -0.04 1.67 1.57 1ncvA5 ARG 29 HD2 0.02 0.00 -0.23 -0.04 3.22 2.97 1ncvA5 ARG 29 HD3 0.04 -0.03 -0.34 -0.04 3.22 2.85 1ncvA5 ARG 30 H 0.01 0.34 -0.07 -0.55 8.46 8.19 1ncvA5 ARG 30 HA -0.25 0.15 1.00 -0.75 4.34 4.49 1ncvA5 ARG 30 HB2 -0.11 0.01 0.09 -0.04 1.90 1.85 1ncvA5 ARG 30 HB3 -0.19 0.30 0.02 -0.04 1.80 1.89 1ncvA5 ARG 30 HG2 -1.05 -0.16 -0.17 -0.04 1.67 0.25 1ncvA5 ARG 30 HG3 -1.56 -0.01 -0.06 -0.04 1.67 0.00 1ncvA5 ARG 30 HD2 -0.34 -0.09 -0.04 -0.04 3.22 2.72 1ncvA5 ARG 30 HD3 -0.22 0.09 -0.01 -0.04 3.22 3.03 1ncvA5 THR 31 H -0.09 0.24 0.03 -0.55 8.28 7.91 1ncvA5 THR 31 HA -0.01 -0.06 0.30 -0.75 4.39 3.87 1ncvA5 THR 31 HB 0.00 -0.12 -0.05 -0.04 4.32 4.11 1ncvA5 THR 31 HG23 0.04 0.02 -0.16 -0.04 1.22 1.08 1ncvA5 THR 32 HA -0.02 -0.01 0.64 -0.75 4.39 4.24 1ncvA5 THR 32 HB -0.01 -0.05 0.16 -0.04 4.32 4.38 1ncvA5 THR 32 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 1ncvA5 SER 33 HA 0.00 0.13 0.57 -0.75 4.49 4.44 1ncvA5 SER 33 HB2 -0.01 0.03 0.23 -0.04 3.95 4.17 1ncvA5 SER 33 HB3 -0.01 -0.10 0.13 -0.04 3.93 3.91 1ncvA5 SER 34 H 0.02 0.20 0.07 -0.55 8.46 8.21 1ncvA5 SER 34 HA 0.03 -0.00 0.28 -0.75 4.49 4.04 1ncvA5 SER 34 HB2 0.03 -0.02 0.03 -0.04 3.95 3.95 1ncvA5 SER 34 HB3 0.02 -0.01 0.11 -0.04 3.93 4.01 1ncvA5 HIS 35 H 0.09 0.19 -0.23 -0.55 8.41 7.92 1ncvA5 HIS 35 HA 0.02 0.04 0.43 -0.75 4.63 4.36 1ncvA5 HIS 35 HB2 0.01 -0.01 -0.13 -0.04 3.26 3.10 1ncvA5 HIS 35 HB3 -0.00 0.19 -0.11 -0.04 3.20 3.24 1ncvA5 HIS 35 HD2 0.00 0.15 -0.52 -0.04 6.97 6.56 1ncvA5 HIS 35 HE1 0.06 -0.07 -0.10 -0.04 7.75 7.60 1ncvA5 CYS 36 H -0.58 -0.02 -0.02 -0.55 8.50 7.34 1ncvA5 CYS 36 HA -0.13 -0.02 0.29 -0.75 4.58 3.97 1ncvA5 CYS 36 HB2 -0.41 -0.08 0.13 -0.04 2.97 2.57 1ncvA5 CYS 36 HB3 -0.74 0.12 -0.05 -0.04 2.97 2.26 1ncvA5 PRO 37 HA -0.03 0.03 0.43 -0.51 4.44 4.36 1ncvA5 PRO 37 HB2 -0.02 0.06 0.24 -0.04 2.28 2.51 1ncvA5 PRO 37 HB3 -0.02 -0.02 0.17 -0.04 2.02 2.11 1ncvA5 PRO 37 HG2 -0.05 0.10 0.07 -0.04 2.03 2.11 1ncvA5 PRO 37 HG3 -0.02 0.00 0.12 -0.04 2.03 2.09 1ncvA5 PRO 37 HD2 -0.07 -0.02 0.25 -0.04 3.68 3.80 1ncvA5 PRO 37 HD3 -0.04 0.12 0.16 -0.04 3.65 3.85 1ncvA5 ARG 38 H -0.05 0.57 1.08 -0.55 8.46 9.50 1ncvA5 ARG 38 HA -0.03 0.00 0.43 -0.75 4.34 4.00 1ncvA5 ARG 38 HB2 -0.02 -0.08 0.17 -0.04 1.90 1.93 1ncvA5 ARG 38 HB3 -0.02 -0.10 0.02 -0.04 1.80 1.67 1ncvA5 ARG 38 HG2 -0.01 -0.11 0.04 -0.04 1.67 1.54 1ncvA5 ARG 38 HG3 -0.02 0.16 0.19 -0.04 1.67 1.96 1ncvA5 ARG 38 HD2 -0.01 0.01 -0.12 -0.04 3.22 3.05 1ncvA5 ARG 38 HD3 -0.01 -0.12 -0.04 -0.04 3.22 3.02 1ncvA5 GLU 39 H -0.02 -0.05 0.11 -0.55 8.60 8.09 1ncvA5 GLU 39 HA -0.00 0.11 0.54 -0.75 4.29 4.18 1ncvA5 GLU 39 HB2 -0.01 -0.06 -0.02 -0.04 2.09 1.96 1ncvA5 GLU 39 HB3 -0.01 0.11 0.06 -0.04 1.99 2.11 1ncvA5 GLU 39 HG2 -0.01 0.09 -0.68 -0.04 2.34 1.70 1ncvA5 GLU 39 HG3 -0.01 -0.14 0.06 -0.04 2.34 2.21 1ncvA5 ALA 40 H 0.02 0.75 0.33 -0.55 8.40 8.95 1ncvA5 ALA 40 HA 0.00 -0.02 0.35 -0.75 4.34 3.92 1ncvA5 ALA 40 HB3 0.12 -0.04 0.13 -0.04 1.41 1.58 1ncvA5 VAL 41 H -0.03 0.52 0.23 -0.55 8.24 8.41 1ncvA5 VAL 41 HA -0.10 0.38 1.08 -0.75 4.13 4.72 1ncvA5 VAL 41 HB -0.12 -0.14 0.06 -0.04 2.12 1.87 1ncvA5 VAL 41 HG13 -0.27 0.00 0.00 -0.04 0.97 0.67 1ncvA5 VAL 41 HG23 -0.47 -0.08 -0.38 -0.04 0.95 -0.02 1ncvA5 ILE 42 H -0.12 0.59 0.30 -0.55 8.25 8.48 1ncvA5 ILE 42 HA 0.13 0.28 1.11 -0.75 4.18 4.95 1ncvA5 ILE 42 HB -0.06 -0.01 0.08 -0.04 1.89 1.86 1ncvA5 ILE 42 HG12 -0.22 0.03 -0.02 -0.04 1.49 1.25 1ncvA5 ILE 42 HG13 -0.62 -0.06 -0.57 -0.04 1.21 -0.08 1ncvA5 ILE 42 HG23 0.07 0.00 -0.08 -0.04 0.93 0.88 1ncvA5 ILE 42 HD13 -0.14 -0.01 -0.08 -0.04 0.88 0.61 1ncvA5 PHE 43 H 0.48 0.66 0.34 -0.55 8.34 9.28 1ncvA5 PHE 43 HA 0.11 0.28 1.34 -0.75 4.62 5.60 1ncvA5 PHE 43 HB2 0.42 -0.05 0.02 -0.04 3.15 3.49 1ncvA5 PHE 43 HB3 0.12 0.01 -0.12 -0.04 3.06 3.03 1ncvA5 PHE 43 HD2 0.07 -0.02 -0.36 -0.04 7.28 6.93 1ncvA5 PHE 43 HE2 -0.43 0.01 -0.17 -0.04 7.38 6.75 1ncvA5 PHE 43 HZ 0.28 0.03 -0.14 -0.04 7.32 7.45 1ncvA5 LYS 44 H 0.15 0.82 0.41 -0.55 8.42 9.24 1ncvA5 LYS 44 HA 0.06 0.40 0.87 -0.75 4.32 4.90 1ncvA5 LYS 44 HB2 0.06 0.00 -0.18 -0.04 1.87 1.72 1ncvA5 LYS 44 HB3 0.05 0.03 -0.03 -0.04 1.79 1.79 1ncvA5 LYS 44 HG2 0.03 -0.02 -0.06 -0.04 1.46 1.36 1ncvA5 LYS 44 HG3 0.02 -0.03 -0.07 -0.04 1.46 1.35 1ncvA5 LYS 44 HD2 0.03 0.04 0.04 -0.04 1.69 1.76 1ncvA5 LYS 44 HD3 0.02 -0.06 -0.04 -0.04 1.68 1.56 1ncvA5 LYS 44 HE2 0.02 -0.10 0.29 -0.04 2.99 3.15 1ncvA5 LYS 44 HE3 0.01 -0.11 -0.08 -0.04 2.99 2.77 1ncvA5 THR 45 H 0.02 0.53 0.24 -0.55 8.28 8.52 1ncvA5 THR 45 HA 0.00 0.03 0.57 -0.75 4.39 4.24 1ncvA5 THR 45 HB -0.01 0.02 -0.07 -0.04 4.32 4.22 1ncvA5 THR 45 HG23 -0.03 0.04 -0.15 -0.04 1.22 1.04 1ncvA5 LYS 46 H -0.00 0.29 -0.24 -0.55 8.42 7.92 1ncvA5 LYS 46 HA 0.00 0.17 0.80 -0.75 4.32 4.54 1ncvA5 LYS 46 HB2 0.00 -0.00 0.13 -0.04 1.87 1.96 1ncvA5 LYS 46 HB3 0.00 0.05 -0.13 -0.04 1.79 1.67 1ncvA5 LYS 46 HG2 0.00 0.05 0.09 -0.04 1.46 1.57 1ncvA5 LYS 46 HG3 0.00 0.09 -0.01 -0.04 1.46 1.50 1ncvA5 LYS 46 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 1ncvA5 LYS 46 HD3 0.00 -0.02 0.01 -0.04 1.68 1.64 1ncvA5 LYS 46 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 1ncvA5 LYS 46 HE3 -0.00 -0.01 -0.07 -0.04 2.99 2.87 1ncvA5 LEU 47 H -0.00 0.13 -1.13 -0.55 8.37 6.83 1ncvA5 LEU 47 HA -0.01 0.09 0.35 -0.75 4.35 4.04 1ncvA5 LEU 47 HB2 -0.01 -0.02 -0.02 -0.04 1.64 1.54 1ncvA5 LEU 47 HB3 -0.01 0.04 0.11 -0.04 1.64 1.74 1ncvA5 LEU 47 HG -0.00 0.16 -0.40 -0.04 1.64 1.36 1ncvA5 LEU 47 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 1ncvA5 LEU 47 HD23 -0.01 -0.00 0.06 -0.04 0.89 0.90 1ncvA5 ASP 48 H -0.00 0.16 -0.11 -0.55 8.40 7.90 1ncvA5 ASP 48 HA 0.00 0.13 0.40 -0.75 4.63 4.40 1ncvA5 ASP 48 HB2 -0.00 -0.03 0.03 -0.04 2.71 2.67 1ncvA5 ASP 48 HB3 0.00 0.03 0.12 -0.04 2.70 2.81 1ncvA5 LYS 49 H -0.00 0.03 0.17 -0.55 8.42 8.06 1ncvA5 LYS 49 HA -0.00 0.15 0.88 -0.75 4.32 4.60 1ncvA5 LYS 49 HB2 -0.02 -0.17 0.02 -0.04 1.87 1.66 1ncvA5 LYS 49 HB3 -0.03 0.16 0.07 -0.04 1.79 1.95 1ncvA5 LYS 49 HG2 -0.03 -0.00 0.02 -0.04 1.46 1.41 1ncvA5 LYS 49 HG3 -0.03 0.12 0.05 -0.04 1.46 1.55 1ncvA5 LYS 49 HD2 -0.06 -0.05 0.03 -0.04 1.69 1.56 1ncvA5 LYS 49 HD3 -0.07 -0.08 -0.04 -0.04 1.68 1.46 1ncvA5 LYS 49 HE2 -0.06 0.07 0.12 -0.04 2.99 3.07 1ncvA5 LYS 49 HE3 -0.06 -0.10 0.08 -0.04 2.99 2.86 1ncvA5 GLU 50 H 0.01 0.31 0.27 -0.55 8.60 8.64 1ncvA5 GLU 50 HA 0.06 0.10 0.61 -0.75 4.29 4.30 1ncvA5 GLU 50 HB2 0.03 0.07 0.19 -0.04 2.09 2.34 1ncvA5 GLU 50 HB3 0.05 0.02 0.10 -0.04 1.99 2.11 1ncvA5 GLU 50 HG2 0.03 0.02 -0.09 -0.04 2.34 2.25 1ncvA5 GLU 50 HG3 0.02 0.01 -0.14 -0.04 2.34 2.18 1ncvA5 ILE 51 H 0.15 0.47 0.38 -0.55 8.25 8.70 1ncvA5 ILE 51 HA 0.16 0.14 0.60 -0.75 4.18 4.32 1ncvA5 ILE 51 HB 0.21 -0.17 -0.02 -0.04 1.89 1.86 1ncvA5 ILE 51 HG12 0.00 0.05 -0.55 -0.04 1.49 0.95 1ncvA5 ILE 51 HG13 -0.23 -0.09 -0.29 -0.04 1.21 0.55 1ncvA5 ILE 51 HG23 -0.48 0.04 -0.18 -0.04 0.93 0.26 1ncvA5 ILE 51 HD13 -0.14 0.09 -0.24 -0.04 0.88 0.55 1ncvA5 CYS 52 H 0.61 0.15 0.08 -0.55 8.50 8.79 1ncvA5 CYS 52 HA 0.18 0.28 1.07 -0.75 4.58 5.37 1ncvA5 CYS 52 HB2 0.21 -0.03 -0.05 -0.04 2.97 3.06 1ncvA5 CYS 52 HB3 0.33 -0.06 0.19 -0.04 2.97 3.40 1ncvA5 ALA 53 H 0.01 0.80 0.24 -0.55 8.40 8.89 1ncvA5 ALA 53 HA -0.42 0.09 0.88 -0.75 4.34 4.14 1ncvA5 ALA 53 HB3 -0.17 0.04 -0.29 -0.04 1.41 0.95 1ncvA5 ASP 54 H -0.14 0.22 -0.10 -0.55 8.40 7.83 1ncvA5 ASP 54 HA -0.04 0.15 0.67 -0.75 4.63 4.66 1ncvA5 ASP 54 HB2 0.07 -0.00 -0.33 -0.04 2.71 2.41 1ncvA5 ASP 54 HB3 0.02 0.13 -0.30 -0.04 2.70 2.51 1ncvA5 PRO 55 HA -0.03 -0.03 0.10 -0.51 4.44 3.97 1ncvA5 PRO 55 HB2 0.00 0.38 0.23 -0.04 2.28 2.85 1ncvA5 PRO 55 HB3 0.00 -0.10 0.25 -0.04 2.02 2.13 1ncvA5 PRO 55 HG2 0.01 0.22 0.15 -0.04 2.03 2.37 1ncvA5 PRO 55 HG3 0.05 0.05 0.19 -0.04 2.03 2.28 1ncvA5 PRO 55 HD2 0.03 0.16 0.16 -0.04 3.68 4.00 1ncvA5 PRO 55 HD3 0.02 -0.15 0.34 -0.04 3.65 3.81 1ncvA5 THR 56 H -0.03 0.20 0.09 -0.55 8.28 7.99 1ncvA5 THR 56 HA -0.04 0.03 0.76 -0.75 4.39 4.39 1ncvA5 THR 56 HB -0.00 -0.01 0.27 -0.04 4.32 4.54 1ncvA5 THR 56 HG23 -0.00 -0.03 0.17 -0.04 1.22 1.31 1ncvA5 GLN 57 H -0.17 0.40 -0.12 -0.55 8.47 8.03 1ncvA5 GLN 57 HA -0.15 0.22 1.02 -0.75 4.36 4.70 1ncvA5 GLN 57 HB2 -0.18 0.17 -0.15 -0.04 2.15 1.94 1ncvA5 GLN 57 HB3 -0.41 -0.06 0.15 -0.04 2.02 1.65 1ncvA5 GLN 57 HG2 -0.75 0.27 0.18 -0.04 2.40 2.07 1ncvA5 GLN 57 HG3 -0.97 -0.33 0.05 -0.04 2.39 1.10 1ncvA5 GLN 57 HE21 0.30 -0.13 0.09 -0.04 6.97 7.19 1ncvA5 GLN 57 HE22 0.27 0.42 0.15 -0.04 7.69 8.48 1ncvA5 LYS 58 H -0.08 0.40 0.10 -0.55 8.42 8.28 1ncvA5 LYS 58 HA -0.06 0.05 0.41 -0.75 4.32 3.96 1ncvA5 LYS 58 HB2 0.02 0.11 0.18 -0.04 1.87 2.13 1ncvA5 LYS 58 HB3 0.06 0.08 0.17 -0.04 1.79 2.06 1ncvA5 LYS 58 HG2 0.14 0.05 0.03 -0.04 1.46 1.64 1ncvA5 LYS 58 HG3 0.21 -0.10 -0.01 -0.04 1.46 1.52 1ncvA5 LYS 58 HD2 0.03 0.04 -0.01 -0.04 1.69 1.71 1ncvA5 LYS 58 HD3 0.06 0.01 -0.08 -0.04 1.68 1.63 1ncvA5 LYS 58 HE2 0.02 -0.02 -0.52 -0.04 2.99 2.42 1ncvA5 LYS 58 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.92 1ncvA5 TRP 59 H 0.01 0.11 -0.34 -0.55 7.97 7.20 1ncvA5 TRP 59 HA -0.03 0.09 0.46 -0.75 4.62 4.38 1ncvA5 TRP 59 HB2 0.10 0.09 -0.03 -0.04 3.23 3.36 1ncvA5 TRP 59 HB3 -0.02 -0.01 -0.01 -0.04 3.23 3.15 1ncvA5 TRP 59 HD1 -0.45 -0.03 -0.02 -0.04 7.22 6.68 1ncvA5 TRP 59 HE1 -2.82 0.13 0.07 -0.04 10.20 7.53 1ncvA5 TRP 59 HE3 -0.44 -0.00 -0.24 -0.04 7.59 6.86 1ncvA5 TRP 59 HZ2 -0.26 0.06 -0.03 -0.04 7.44 7.17 1ncvA5 TRP 59 HZ3 -3.58 -0.01 -0.23 -0.04 7.13 3.28 1ncvA5 TRP 59 HH2 -0.40 -0.05 -0.44 -0.04 7.19 6.25 1ncvA5 VAL 60 H -1.52 0.29 0.04 -0.55 8.24 6.50 1ncvA5 VAL 60 HA -0.58 -0.03 0.28 -0.75 4.13 3.05 1ncvA5 VAL 60 HB -0.56 0.14 0.17 -0.04 2.12 1.83 1ncvA5 VAL 60 HG13 -0.27 0.03 -0.22 -0.04 0.97 0.46 1ncvA5 VAL 60 HG23 -1.82 -0.03 0.17 -0.04 0.95 -0.77 1ncvA5 GLN 61 H -0.25 0.30 -0.71 -0.55 8.47 7.27 1ncvA5 GLN 61 HA -0.06 0.04 0.16 -0.75 4.36 3.74 1ncvA5 GLN 61 HB2 -0.08 0.16 0.07 -0.04 2.15 2.26 1ncvA5 GLN 61 HB3 -0.05 0.01 -0.11 -0.04 2.02 1.83 1ncvA5 GLN 61 HG2 -0.07 0.01 -0.13 -0.04 2.40 2.17 1ncvA5 GLN 61 HG3 -0.12 -0.01 -0.25 -0.04 2.39 1.97 1ncvA5 GLN 61 HE21 -0.10 -0.12 -0.50 -0.04 6.97 6.21 1ncvA5 GLN 61 HE22 -0.07 0.05 -0.15 -0.04 7.69 7.49 1ncvA5 ASP 62 H -0.06 0.64 0.08 -0.55 8.40 8.50 1ncvA5 ASP 62 HA -0.09 -0.02 0.45 -0.75 4.63 4.21 1ncvA5 ASP 62 HB2 -0.15 0.09 0.29 -0.04 2.71 2.90 1ncvA5 ASP 62 HB3 -0.31 -0.04 0.10 -0.04 2.70 2.41 1ncvA5 PHE 63 H 0.17 0.74 -0.35 -0.55 8.34 8.35 1ncvA5 PHE 63 HA 0.26 -0.02 0.50 -0.75 4.62 4.61 1ncvA5 PHE 63 HB2 0.47 0.28 0.03 -0.04 3.15 3.89 1ncvA5 PHE 63 HB3 0.81 -0.05 -0.07 -0.04 3.06 3.72 1ncvA5 PHE 63 HD2 0.30 0.01 -0.11 -0.04 7.28 7.44 1ncvA5 PHE 63 HE2 0.16 0.01 -0.07 -0.04 7.38 7.44 1ncvA5 PHE 63 HZ 0.10 0.01 -0.03 -0.04 7.32 7.35 1ncvA5 MET 64 H 0.30 0.77 0.12 -0.55 8.47 9.11 1ncvA5 MET 64 HA 0.44 -0.04 0.48 -0.75 4.52 4.64 1ncvA5 MET 64 HB2 0.02 -0.01 0.03 -0.04 2.15 2.15 1ncvA5 MET 64 HB3 -0.02 0.02 0.14 -0.04 2.03 2.12 1ncvA5 MET 64 HG2 0.03 0.11 0.33 -0.04 2.63 3.05 1ncvA5 MET 64 HG3 0.04 -0.01 0.03 -0.04 2.56 2.58 1ncvA5 MET 64 HE3 -0.00 0.01 -0.09 -0.04 2.10 1.97 1ncvA5 LYS 65 H 0.12 0.58 -0.51 -0.55 8.42 8.06 1ncvA5 LYS 65 HA 0.07 -0.01 0.40 -0.75 4.32 4.02 1ncvA5 LYS 65 HB2 0.05 0.25 0.08 -0.04 1.87 2.21 1ncvA5 LYS 65 HB3 0.04 -0.07 -0.02 -0.04 1.79 1.70 1ncvA5 LYS 65 HG2 0.02 -0.04 -0.03 -0.04 1.46 1.37 1ncvA5 LYS 65 HG3 0.02 0.05 -0.06 -0.04 1.46 1.43 1ncvA5 LYS 65 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.57 1ncvA5 LYS 65 HD3 -0.01 -0.05 -0.10 -0.04 1.68 1.48 1ncvA5 LYS 65 HE2 -0.02 0.01 -0.92 -0.04 2.99 2.02 1ncvA5 LYS 65 HE3 -0.02 0.09 -0.06 -0.04 2.99 2.96 1ncvA5 HIS 66 H 0.20 0.58 0.15 -0.55 8.41 8.79 1ncvA5 HIS 66 HA 0.02 0.11 0.82 -0.75 4.63 4.83 1ncvA5 HIS 66 HB2 -0.04 0.23 0.19 -0.04 3.26 3.60 1ncvA5 HIS 66 HB3 0.11 -0.04 0.14 -0.04 3.20 3.37 1ncvA5 HIS 66 HD2 0.11 -0.03 -0.05 -0.04 6.97 6.95 1ncvA5 HIS 66 HE1 0.00 -0.02 0.03 -0.04 7.75 7.72 1ncvA5 LEU 67 H 0.16 0.70 -0.01 -0.55 8.37 8.68 1ncvA5 LEU 67 HA -0.17 0.09 0.71 -0.75 4.35 4.23 1ncvA5 LEU 67 HB2 -0.19 0.22 -0.05 -0.04 1.64 1.58 1ncvA5 LEU 67 HB3 -1.24 -0.00 -0.06 -0.04 1.64 0.30 1ncvA5 LEU 67 HG -0.77 -0.09 -0.09 -0.04 1.64 0.65 1ncvA5 LEU 67 HD13 -0.31 -0.00 -0.03 -0.04 0.93 0.55 1ncvA5 LEU 67 HD23 0.32 0.03 -0.17 -0.04 0.89 1.03 1ncvA5 ASP 68 H 0.12 0.44 -0.02 -0.55 8.40 8.39 1ncvA5 ASP 68 HA 0.10 0.03 0.39 -0.75 4.63 4.40 1ncvA5 ASP 68 HB2 0.08 0.14 0.22 -0.04 2.71 3.10 1ncvA5 ASP 68 HB3 0.04 0.09 -0.03 -0.04 2.70 2.76 1ncvA5 LYS 69 H -0.01 0.02 -0.43 -0.55 8.42 7.45 1ncvA5 LYS 69 HA -0.01 0.21 0.98 -0.75 4.32 4.75 1ncvA5 LYS 69 HB2 -0.02 -0.01 0.02 -0.04 1.87 1.83 1ncvA5 LYS 69 HB3 -0.02 0.00 -0.02 -0.04 1.79 1.71 1ncvA5 LYS 69 HG2 -0.00 0.05 -0.00 -0.04 1.46 1.46 1ncvA5 LYS 69 HG3 0.01 0.02 -0.52 -0.04 1.46 0.93 1ncvA5 LYS 69 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 1ncvA5 LYS 69 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 1ncvA5 LYS 69 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 1ncvA5 LYS 69 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 1ncvA5 LYS 70 H -0.09 0.11 -0.02 -0.55 8.42 7.87 1ncvA5 LYS 70 HA -0.09 -0.06 0.33 -0.75 4.32 3.75 1ncvA5 LYS 70 HB2 -0.08 0.14 -0.15 -0.04 1.87 1.75 1ncvA5 LYS 70 HB3 -0.07 -0.18 0.18 -0.04 1.79 1.69 1ncvA5 LYS 70 HG2 -0.21 -0.01 0.20 -0.04 1.46 1.40 1ncvA5 LYS 70 HG3 -0.15 0.15 0.24 -0.04 1.46 1.65 1ncvA5 LYS 70 HD2 -0.09 -0.10 0.07 -0.04 1.69 1.53 1ncvA5 LYS 70 HD3 -0.13 -0.01 0.04 -0.04 1.68 1.53 1ncvA5 LYS 70 HE2 -0.20 0.02 0.09 -0.04 2.99 2.86 1ncvA5 LYS 70 HE3 -0.11 0.04 0.01 -0.04 2.99 2.89 1ncvA5 THR 71 H -0.04 0.05 0.12 -0.55 8.28 7.86 1ncvA5 THR 71 HA -0.02 0.20 0.28 -0.75 4.39 4.09 1ncvA5 THR 71 HB -0.03 -0.06 0.17 -0.04 4.32 4.37 1ncvA5 THR 71 HG23 -0.02 0.01 0.04 -0.04 1.22 1.21 1ncvA5 GLN 72 H -0.02 0.18 0.23 -0.55 8.47 8.31 1ncvA5 GLN 72 HA -0.01 -0.11 0.46 -0.75 4.36 3.94 1ncvA5 GLN 72 HB2 -0.02 0.10 0.23 -0.04 2.15 2.42 1ncvA5 GLN 72 HB3 -0.01 -0.14 0.07 -0.04 2.02 1.89 1ncvA5 GLN 72 HG2 -0.01 0.02 0.04 -0.04 2.40 2.41 1ncvA5 GLN 72 HG3 -0.01 -0.09 0.04 -0.04 2.39 2.28 1ncvA5 GLN 72 HE21 -0.01 0.08 0.17 -0.04 6.97 7.18 1ncvA5 GLN 72 HE22 -0.00 -0.08 0.02 -0.04 7.69 7.59 1ncvA5 THR 73 HA -0.01 0.07 0.42 -0.75 4.39 4.12 1ncvA5 THR 73 HB -0.01 0.09 0.10 -0.04 4.32 4.46 1ncvA5 THR 73 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.14 1ncvA5 PRO 74 HA -0.00 0.21 0.84 -0.51 4.44 4.97 1ncvA5 PRO 74 HB2 -0.00 -0.02 0.16 -0.04 2.28 2.38 1ncvA5 PRO 74 HB3 -0.00 0.01 0.15 -0.04 2.02 2.14 1ncvA5 PRO 74 HG2 -0.00 0.01 0.05 -0.04 2.03 2.05 1ncvA5 PRO 74 HG3 -0.00 0.12 -0.08 -0.04 2.03 2.02 1ncvA5 PRO 74 HD2 -0.00 0.07 0.12 -0.04 3.68 3.82 1ncvA5 PRO 74 HD3 -0.01 0.19 0.17 -0.04 3.65 3.97 1ncvA5 LYS 75 H -0.00 0.23 -0.54 -0.55 8.42 7.55 1ncvA5 LYS 75 HA -0.00 0.08 0.68 -0.75 4.32 4.33 1ncvA5 LYS 75 HB2 -0.00 0.04 0.06 -0.04 1.87 1.93 1ncvA5 LYS 75 HB3 -0.00 0.02 0.09 -0.04 1.79 1.86 1ncvA5 LYS 75 HG2 -0.00 0.07 -0.16 -0.04 1.46 1.32 1ncvA5 LYS 75 HG3 -0.00 -0.13 -0.66 -0.04 1.46 0.62 1ncvA5 LYS 75 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 1ncvA5 LYS 75 HD3 -0.00 -0.01 -0.06 -0.04 1.68 1.56 1ncvA5 LYS 75 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1ncvA5 LYS 75 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1ncvA5 LEU 76 H -0.00 0.23 -0.30 -0.55 8.37 7.75 1ncvA5 LEU 76 HA -0.00 0.19 0.48 -0.75 4.35 4.27 1ncvA5 LEU 76 HB2 -0.00 0.02 0.02 -0.04 1.64 1.64 1ncvA5 LEU 76 HB3 -0.00 0.01 -0.17 -0.04 1.64 1.44 1ncvA5 LEU 76 HG -0.00 0.02 0.02 -0.04 1.64 1.64 1ncvA5 LEU 76 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.90 1ncvA5 LEU 76 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83