============================================================================= 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 -9.223 3.076 -5.830 -99.200 -91.000 PHE 15 1.000 -10.438 -0.513 2.013 -99.200 -91.000 TYR 28 0.840 -1.765 -10.660 8.845 -99.200 -91.000 HIS 35 0.900 -6.684 -13.671 -5.110 -99.200 -91.000 PHE 43 1.000 -5.303 -4.392 8.231 -99.200 -91.000 TRP 59 1.040 -4.490 1.906 8.449 -99.200 -91.000 TRP6 59 1.020 -5.595 -0.108 8.113 -99.200 -91.000 PHE 63 1.000 -4.383 -5.339 12.315 -99.200 -91.000 HIS 66 0.900 -1.622 -3.894 18.362 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ncvA3 GLN 1 HA -0.05 -0.21 0.26 -0.75 4.36 3.61 1ncvA3 GLN 1 HB2 -0.40 0.04 0.13 -0.04 2.15 1.88 1ncvA3 GLN 1 HB3 -0.21 0.02 0.09 -0.04 2.02 1.88 1ncvA3 GLN 1 HG2 -0.18 -0.07 0.08 -0.04 2.40 2.19 1ncvA3 GLN 1 HG3 -0.04 -0.10 0.08 -0.04 2.39 2.28 1ncvA3 GLN 1 HE21 0.42 -0.12 0.04 -0.04 6.97 7.28 1ncvA3 GLN 1 HE22 0.15 0.58 0.20 -0.04 7.69 8.58 1ncvA3 PRO 2 HA 0.04 0.02 0.34 -0.51 4.44 4.32 1ncvA3 PRO 2 HB2 0.02 0.09 -0.38 -0.04 2.28 1.96 1ncvA3 PRO 2 HB3 0.07 0.05 -0.32 -0.04 2.02 1.77 1ncvA3 PRO 2 HG2 0.11 0.07 -0.11 -0.04 2.03 2.05 1ncvA3 PRO 2 HG3 0.08 -0.09 -0.44 -0.04 2.03 1.54 1ncvA3 PRO 2 HD2 -0.14 0.39 0.15 -0.04 3.68 4.04 1ncvA3 PRO 2 HD3 -0.12 0.20 -0.10 -0.04 3.65 3.58 1ncvA3 VAL 3 H 0.03 0.06 -0.68 -0.55 8.24 7.10 1ncvA3 VAL 3 HA 0.02 -0.04 0.16 -0.75 4.13 3.51 1ncvA3 VAL 3 HB 0.02 -0.06 0.04 -0.04 2.12 2.07 1ncvA3 VAL 3 HG13 0.02 0.00 -0.19 -0.04 0.97 0.77 1ncvA3 VAL 3 HG23 0.01 0.01 0.11 -0.04 0.95 1.04 1ncvA3 GLY 4 H 0.02 -0.02 0.08 -0.55 8.43 7.96 1ncvA3 GLY 4 HA2 0.02 -0.03 0.32 -0.51 4.01 3.80 1ncvA3 GLY 4 HA3 0.02 -0.09 0.38 -0.51 4.01 3.81 1ncvA3 ILE 5 H 0.02 0.02 0.05 -0.55 8.25 7.79 1ncvA3 ILE 5 HA 0.03 0.10 0.46 -0.75 4.18 4.01 1ncvA3 ILE 5 HB 0.02 -0.07 0.11 -0.04 1.89 1.91 1ncvA3 ILE 5 HG12 0.02 -0.11 -0.02 -0.04 1.49 1.35 1ncvA3 ILE 5 HG13 0.03 0.03 -0.18 -0.04 1.21 1.05 1ncvA3 ILE 5 HG23 0.02 -0.04 -0.10 -0.04 0.93 0.76 1ncvA3 ILE 5 HD13 0.03 -0.00 0.04 -0.04 0.88 0.90 1ncvA3 ASN 6 HA 0.06 0.20 0.77 -0.75 4.76 5.04 1ncvA3 ASN 6 HB2 0.03 -0.05 0.11 -0.04 2.88 2.92 1ncvA3 ASN 6 HB3 0.03 0.00 0.17 -0.04 2.79 2.95 1ncvA3 ASN 6 HD21 0.06 0.50 -0.64 -0.04 7.03 6.91 1ncvA3 ASN 6 HD22 0.04 -0.05 -0.13 -0.04 7.74 7.56 1ncvA3 THR 7 H 0.06 0.29 -0.21 -0.55 8.28 7.88 1ncvA3 THR 7 HA 0.04 0.17 0.80 -0.75 4.39 4.64 1ncvA3 THR 7 HB 0.03 -0.04 0.02 -0.04 4.32 4.29 1ncvA3 THR 7 HG23 0.03 0.07 -0.15 -0.04 1.22 1.12 1ncvA3 SER 8 H 0.05 0.09 0.07 -0.55 8.46 8.12 1ncvA3 SER 8 HA 0.07 0.22 0.62 -0.75 4.49 4.65 1ncvA3 SER 8 HB2 0.04 0.10 -0.07 -0.04 3.95 3.97 1ncvA3 SER 8 HB3 0.04 -0.08 -0.00 -0.04 3.93 3.85 1ncvA3 THR 9 H 0.05 -0.01 0.01 -0.55 8.28 7.78 1ncvA3 THR 9 HA 0.03 -0.12 0.02 -0.75 4.39 3.56 1ncvA3 THR 9 HB 0.00 0.45 -0.19 -0.04 4.32 4.54 1ncvA3 THR 9 HG23 0.04 -0.13 -0.47 -0.04 1.22 0.62 1ncvA3 THR 10 H 0.05 -0.04 -0.29 -0.55 8.28 7.45 1ncvA3 THR 10 HA 0.08 -0.21 0.27 -0.75 4.39 3.78 1ncvA3 THR 10 HB 0.07 0.00 -0.04 -0.04 4.32 4.31 1ncvA3 THR 10 HG23 0.06 0.05 0.06 -0.04 1.22 1.35 1ncvA3 CYS 11 H 0.08 -0.03 0.03 -0.55 8.50 8.04 1ncvA3 CYS 11 HA 0.09 0.06 0.37 -0.75 4.58 4.34 1ncvA3 CYS 11 HB2 0.08 -0.03 0.05 -0.04 2.97 3.03 1ncvA3 CYS 11 HB3 0.10 -0.07 -0.09 -0.04 2.97 2.86 1ncvA3 CYS 12 H 0.16 0.17 0.21 -0.55 8.50 8.50 1ncvA3 CYS 12 HA 0.13 0.13 0.83 -0.75 4.58 4.91 1ncvA3 CYS 12 HB2 0.15 0.00 0.05 -0.04 2.97 3.14 1ncvA3 CYS 12 HB3 0.14 -0.10 -0.02 -0.04 2.97 2.95 1ncvA3 TYR 13 H 0.23 0.10 0.31 -0.55 8.29 8.37 1ncvA3 TYR 13 HA 0.07 0.13 0.27 -0.75 4.56 4.27 1ncvA3 TYR 13 HB2 0.03 0.00 -0.35 -0.04 3.06 2.71 1ncvA3 TYR 13 HB3 0.01 0.22 0.29 -0.04 2.98 3.46 1ncvA3 TYR 13 HD2 -0.03 0.02 -0.12 -0.04 7.15 6.97 1ncvA3 TYR 13 HE2 -0.03 0.00 -0.00 -0.04 6.85 6.78 1ncvA3 ARG 14 H -0.94 0.16 0.07 -0.55 8.46 7.20 1ncvA3 ARG 14 HA -0.32 -0.12 0.44 -0.75 4.34 3.59 1ncvA3 ARG 14 HB2 -2.25 -0.01 0.41 -0.04 1.90 0.01 1ncvA3 ARG 14 HB3 -0.69 -0.16 0.16 -0.04 1.80 1.07 1ncvA3 ARG 14 HG2 -0.53 0.12 0.15 -0.04 1.67 1.37 1ncvA3 ARG 14 HG3 -0.56 -0.13 0.09 -0.04 1.67 1.03 1ncvA3 ARG 14 HD2 -0.05 -0.05 -0.02 -0.04 3.22 3.06 1ncvA3 ARG 14 HD3 -0.07 -0.08 -0.02 -0.04 3.22 3.01 1ncvA3 PHE 15 HA -0.03 0.10 0.39 -0.75 4.62 4.33 1ncvA3 PHE 15 HB2 0.03 0.12 0.21 -0.04 3.15 3.47 1ncvA3 PHE 15 HB3 0.10 -0.02 0.23 -0.04 3.06 3.33 1ncvA3 PHE 15 HD2 -0.04 -0.04 0.12 -0.04 7.28 7.28 1ncvA3 PHE 15 HE2 -0.03 0.04 0.11 -0.04 7.38 7.45 1ncvA3 PHE 15 HZ -0.02 0.04 0.08 -0.04 7.32 7.38 1ncvA3 ILE 16 H 0.02 0.10 0.15 -0.55 8.25 7.96 1ncvA3 ILE 16 HA 0.17 0.21 0.77 -0.75 4.18 4.59 1ncvA3 ILE 16 HB 0.05 -0.07 -0.03 -0.04 1.89 1.79 1ncvA3 ILE 16 HG12 -0.02 -0.12 0.04 -0.04 1.49 1.35 1ncvA3 ILE 16 HG13 -0.01 0.03 -0.04 -0.04 1.21 1.14 1ncvA3 ILE 16 HG23 0.04 0.03 -0.07 -0.04 0.93 0.88 1ncvA3 ILE 16 HD13 -0.07 0.02 -0.02 -0.04 0.88 0.77 1ncvA3 ASN 17 H 0.31 0.28 0.22 -0.55 8.53 8.80 1ncvA3 ASN 17 HA 0.04 0.24 0.78 -0.75 4.76 5.07 1ncvA3 ASN 17 HB2 0.16 -0.06 0.18 -0.04 2.88 3.12 1ncvA3 ASN 17 HB3 0.21 0.19 0.44 -0.04 2.79 3.59 1ncvA3 ASN 17 HD21 0.09 0.57 0.27 -0.04 7.03 7.92 1ncvA3 ASN 17 HD22 0.05 -0.01 0.00 -0.04 7.74 7.74 1ncvA3 LYS 18 H -0.42 0.83 0.40 -0.55 8.42 8.67 1ncvA3 LYS 18 HA -0.47 0.08 0.48 -0.75 4.32 3.65 1ncvA3 LYS 18 HB2 -0.19 0.02 0.16 -0.04 1.87 1.82 1ncvA3 LYS 18 HB3 -0.15 0.05 -0.19 -0.04 1.79 1.45 1ncvA3 LYS 18 HG2 -0.17 -0.01 0.04 -0.04 1.46 1.28 1ncvA3 LYS 18 HG3 -0.10 -0.01 0.01 -0.04 1.46 1.32 1ncvA3 LYS 18 HD2 -0.16 0.04 0.06 -0.04 1.69 1.59 1ncvA3 LYS 18 HD3 -0.09 -0.01 0.00 -0.04 1.68 1.54 1ncvA3 LYS 18 HE2 -0.08 -0.11 -0.11 -0.04 2.99 2.65 1ncvA3 LYS 18 HE3 -0.04 0.00 -0.06 -0.04 2.99 2.84 1ncvA3 LYS 19 H -1.59 0.10 -0.04 -0.55 8.42 6.34 1ncvA3 LYS 19 HA -0.62 0.05 0.24 -0.75 4.32 3.24 1ncvA3 LYS 19 HB2 -2.16 -0.03 -0.02 -0.04 1.87 -0.38 1ncvA3 LYS 19 HB3 -0.73 0.03 -0.09 -0.04 1.79 0.96 1ncvA3 LYS 19 HG2 -0.39 -0.04 0.01 -0.04 1.46 1.01 1ncvA3 LYS 19 HG3 -0.69 0.03 -0.01 -0.04 1.46 0.74 1ncvA3 LYS 19 HD2 -0.30 -0.04 0.01 -0.04 1.69 1.32 1ncvA3 LYS 19 HD3 -0.30 0.08 -0.05 -0.04 1.68 1.38 1ncvA3 LYS 19 HE2 -0.43 -0.04 -0.08 -0.04 2.99 2.40 1ncvA3 LYS 19 HE3 -0.26 0.04 -0.08 -0.04 2.99 2.64 1ncvA3 ILE 20 H -0.22 -0.03 -0.36 -0.55 8.25 7.09 1ncvA3 ILE 20 HA -0.12 0.04 0.43 -0.75 4.18 3.77 1ncvA3 ILE 20 HB -0.05 0.04 0.08 -0.04 1.89 1.91 1ncvA3 ILE 20 HG12 0.02 0.04 0.02 -0.04 1.49 1.53 1ncvA3 ILE 20 HG13 -0.08 0.01 0.02 -0.04 1.21 1.12 1ncvA3 ILE 20 HG23 -0.08 -0.01 0.04 -0.04 0.93 0.84 1ncvA3 ILE 20 HD13 0.03 -0.03 -0.00 -0.04 0.88 0.84 1ncvA3 PRO 21 HA -0.05 0.19 0.78 -0.51 4.44 4.85 1ncvA3 PRO 21 HB2 -0.01 0.04 0.13 -0.04 2.28 2.40 1ncvA3 PRO 21 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 1ncvA3 PRO 21 HG2 0.02 0.07 0.02 -0.04 2.03 2.10 1ncvA3 PRO 21 HG3 -0.02 0.01 -0.04 -0.04 2.03 1.93 1ncvA3 PRO 21 HD2 0.01 0.14 -0.10 -0.04 3.68 3.69 1ncvA3 PRO 21 HD3 0.05 0.03 -0.06 -0.04 3.65 3.63 1ncvA3 LYS 22 H -0.11 0.49 -0.41 -0.55 8.42 7.84 1ncvA3 LYS 22 HA -0.13 -0.00 0.27 -0.75 4.32 3.70 1ncvA3 LYS 22 HB2 -0.11 -0.10 -0.02 -0.04 1.87 1.59 1ncvA3 LYS 22 HB3 -0.22 0.16 0.11 -0.04 1.79 1.80 1ncvA3 LYS 22 HG2 -0.10 0.18 -0.03 -0.04 1.46 1.46 1ncvA3 LYS 22 HG3 -0.07 -0.11 -0.08 -0.04 1.46 1.15 1ncvA3 LYS 22 HD2 -0.10 -0.12 -0.08 -0.04 1.69 1.35 1ncvA3 LYS 22 HD3 -0.22 -0.04 -0.12 -0.04 1.68 1.27 1ncvA3 LYS 22 HE2 -0.08 -0.09 -0.02 -0.04 2.99 2.76 1ncvA3 LYS 22 HE3 -0.12 -0.11 -0.08 -0.04 2.99 2.63 1ncvA3 GLN 23 H -0.04 0.26 -0.07 -0.55 8.47 8.07 1ncvA3 GLN 23 HA -0.01 -0.05 0.28 -0.75 4.36 3.83 1ncvA3 GLN 23 HB2 -0.01 0.20 0.14 -0.04 2.15 2.44 1ncvA3 GLN 23 HB3 -0.00 -0.05 0.20 -0.04 2.02 2.13 1ncvA3 GLN 23 HG2 -0.02 -0.04 0.07 -0.04 2.40 2.37 1ncvA3 GLN 23 HG3 -0.01 -0.01 0.08 -0.04 2.39 2.41 1ncvA3 GLN 23 HE21 -0.01 -0.00 0.03 -0.04 6.97 6.95 1ncvA3 GLN 23 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.63 1ncvA3 ARG 24 H 0.01 0.36 0.27 -0.55 8.46 8.54 1ncvA3 ARG 24 HA 0.05 -0.03 0.36 -0.75 4.34 3.96 1ncvA3 ARG 24 HB2 0.02 0.22 0.38 -0.04 1.90 2.48 1ncvA3 ARG 24 HB3 0.03 -0.04 0.15 -0.04 1.80 1.90 1ncvA3 ARG 24 HG2 0.02 -0.01 -0.03 -0.04 1.67 1.62 1ncvA3 ARG 24 HG3 0.03 -0.02 0.01 -0.04 1.67 1.65 1ncvA3 ARG 24 HD2 0.02 -0.01 -0.12 -0.04 3.22 3.06 1ncvA3 ARG 24 HD3 0.02 -0.13 -0.40 -0.04 3.22 2.66 1ncvA3 LEU 25 H 0.07 0.14 0.15 -0.55 8.37 8.17 1ncvA3 LEU 25 HA 0.07 0.34 1.13 -0.75 4.35 5.14 1ncvA3 LEU 25 HB2 0.13 -0.07 -0.02 -0.04 1.64 1.64 1ncvA3 LEU 25 HB3 0.13 0.01 -0.14 -0.04 1.64 1.59 1ncvA3 LEU 25 HG 0.15 0.25 -0.12 -0.04 1.64 1.89 1ncvA3 LEU 25 HD13 0.10 0.04 -0.35 -0.04 0.93 0.68 1ncvA3 LEU 25 HD23 0.34 -0.03 -0.14 -0.04 0.89 1.02 1ncvA3 GLU 26 H 0.07 0.60 0.20 -0.55 8.60 8.92 1ncvA3 GLU 26 HA 0.02 0.11 0.58 -0.75 4.29 4.25 1ncvA3 GLU 26 HB2 0.04 0.14 -0.08 -0.04 2.09 2.15 1ncvA3 GLU 26 HB3 0.01 0.05 0.03 -0.04 1.99 2.05 1ncvA3 GLU 26 HG2 0.02 -0.17 -0.92 -0.04 2.34 1.23 1ncvA3 GLU 26 HG3 0.02 0.13 -0.37 -0.04 2.34 2.07 1ncvA3 SER 27 H 0.04 0.19 0.25 -0.55 8.46 8.39 1ncvA3 SER 27 HA -0.02 0.07 0.52 -0.75 4.49 4.31 1ncvA3 SER 27 HB2 -0.06 -0.06 -0.11 -0.04 3.95 3.68 1ncvA3 SER 27 HB3 -0.19 0.15 0.13 -0.04 3.93 3.98 1ncvA3 TYR 28 H -0.33 0.25 0.25 -0.55 8.29 7.91 1ncvA3 TYR 28 HA -0.02 0.26 1.24 -0.75 4.56 5.29 1ncvA3 TYR 28 HB2 -0.28 0.05 0.12 -0.04 3.06 2.90 1ncvA3 TYR 28 HB3 -0.07 -0.08 -0.02 -0.04 2.98 2.77 1ncvA3 TYR 28 HD2 -0.06 0.01 -0.26 -0.04 7.15 6.81 1ncvA3 TYR 28 HE2 -0.08 0.03 -0.15 -0.04 6.85 6.61 1ncvA3 ARG 29 H 0.14 0.64 0.49 -0.55 8.46 9.18 1ncvA3 ARG 29 HA -0.03 0.14 0.91 -0.75 4.34 4.60 1ncvA3 ARG 29 HB2 0.01 0.29 0.25 -0.04 1.90 2.41 1ncvA3 ARG 29 HB3 -0.02 -0.04 -0.13 -0.04 1.80 1.57 1ncvA3 ARG 29 HG2 0.04 -0.08 0.01 -0.04 1.67 1.60 1ncvA3 ARG 29 HG3 0.06 -0.07 0.00 -0.04 1.67 1.62 1ncvA3 ARG 29 HD2 0.06 -0.04 -0.31 -0.04 3.22 2.89 1ncvA3 ARG 29 HD3 0.03 -0.02 -0.10 -0.04 3.22 3.09 1ncvA3 ARG 30 H 0.05 0.26 0.21 -0.55 8.46 8.43 1ncvA3 ARG 30 HA 0.05 0.39 0.82 -0.75 4.34 4.84 1ncvA3 ARG 30 HB2 0.13 0.01 -0.01 -0.04 1.90 2.00 1ncvA3 ARG 30 HB3 0.04 -0.03 -0.05 -0.04 1.80 1.72 1ncvA3 ARG 30 HG2 0.03 0.25 -0.06 -0.04 1.67 1.85 1ncvA3 ARG 30 HG3 0.26 -0.10 -0.57 -0.04 1.67 1.21 1ncvA3 ARG 30 HD2 -0.23 -0.08 -0.12 -0.04 3.22 2.75 1ncvA3 ARG 30 HD3 0.07 0.04 -0.11 -0.04 3.22 3.18 1ncvA3 THR 31 H 0.02 0.26 0.21 -0.55 8.28 8.23 1ncvA3 THR 31 HA 0.02 0.22 0.98 -0.75 4.39 4.85 1ncvA3 THR 31 HB 0.01 -0.02 0.08 -0.04 4.32 4.35 1ncvA3 THR 31 HG23 0.01 -0.05 -0.10 -0.04 1.22 1.04 1ncvA3 THR 32 H 0.02 0.50 -0.04 -0.55 8.28 8.21 1ncvA3 THR 32 HA 0.02 -0.20 -0.30 -0.75 4.39 3.15 1ncvA3 THR 32 HB 0.02 -0.14 -0.09 -0.04 4.32 4.07 1ncvA3 THR 32 HG23 0.01 0.04 0.09 -0.04 1.22 1.32 1ncvA3 SER 33 HA 0.04 0.06 0.01 -0.75 4.49 3.84 1ncvA3 SER 33 HB2 0.06 -0.00 -0.16 -0.04 3.95 3.81 1ncvA3 SER 33 HB3 0.06 0.10 0.19 -0.04 3.93 4.24 1ncvA3 SER 34 H 0.04 0.36 -0.29 -0.55 8.46 8.02 1ncvA3 SER 34 HA 0.03 0.05 0.22 -0.75 4.49 4.03 1ncvA3 SER 34 HB2 0.03 -0.02 0.09 -0.04 3.95 4.00 1ncvA3 SER 34 HB3 0.02 0.15 0.25 -0.04 3.93 4.31 1ncvA3 HIS 35 H 0.12 0.24 -0.54 -0.55 8.41 7.69 1ncvA3 HIS 35 HA 0.01 0.15 0.70 -0.75 4.63 4.74 1ncvA3 HIS 35 HB2 0.01 -0.00 -0.17 -0.04 3.26 3.06 1ncvA3 HIS 35 HB3 0.02 0.01 0.04 -0.04 3.20 3.22 1ncvA3 HIS 35 HD2 0.01 -0.01 -0.05 -0.04 6.97 6.88 1ncvA3 HIS 35 HE1 0.02 -0.00 -0.04 -0.04 7.75 7.68 1ncvA3 CYS 36 H 0.03 0.21 -0.31 -0.55 8.50 7.88 1ncvA3 CYS 36 HA 0.03 0.03 0.21 -0.75 4.58 4.09 1ncvA3 CYS 36 HB2 0.13 0.15 0.40 -0.04 2.97 3.61 1ncvA3 CYS 36 HB3 0.10 -0.05 -0.07 -0.04 2.97 2.92 1ncvA3 PRO 37 HA 0.02 0.02 0.36 -0.51 4.44 4.34 1ncvA3 PRO 37 HB2 0.03 -0.02 0.00 -0.04 2.28 2.25 1ncvA3 PRO 37 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 1ncvA3 PRO 37 HG2 0.05 0.06 0.04 -0.04 2.03 2.13 1ncvA3 PRO 37 HG3 0.05 0.06 0.08 -0.04 2.03 2.18 1ncvA3 PRO 37 HD2 0.05 0.16 0.21 -0.04 3.68 4.06 1ncvA3 PRO 37 HD3 0.03 0.13 0.17 -0.04 3.65 3.93 1ncvA3 ARG 38 H 0.03 0.35 0.22 -0.55 8.46 8.51 1ncvA3 ARG 38 HA 0.01 0.21 0.75 -0.75 4.34 4.56 1ncvA3 ARG 38 HB2 0.01 -0.08 0.10 -0.04 1.90 1.90 1ncvA3 ARG 38 HB3 0.02 0.06 -0.07 -0.04 1.80 1.77 1ncvA3 ARG 38 HG2 0.02 -0.07 -0.32 -0.04 1.67 1.25 1ncvA3 ARG 38 HG3 0.02 -0.00 -0.10 -0.04 1.67 1.54 1ncvA3 ARG 38 HD2 0.04 0.21 0.08 -0.04 3.22 3.50 1ncvA3 ARG 38 HD3 0.04 -0.07 -0.05 -0.04 3.22 3.09 1ncvA3 GLU 39 H 0.01 0.22 0.07 -0.55 8.60 8.35 1ncvA3 GLU 39 HA 0.01 0.04 0.70 -0.75 4.29 4.28 1ncvA3 GLU 39 HB2 -0.00 -0.01 0.19 -0.04 2.09 2.23 1ncvA3 GLU 39 HB3 -0.00 0.07 0.17 -0.04 1.99 2.19 1ncvA3 GLU 39 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 1ncvA3 GLU 39 HG3 0.00 0.10 -0.07 -0.04 2.34 2.34 1ncvA3 ALA 40 H 0.01 0.54 -1.13 -0.55 8.40 7.27 1ncvA3 ALA 40 HA -0.02 0.14 0.60 -0.75 4.34 4.31 1ncvA3 ALA 40 HB3 0.02 -0.01 -0.09 -0.04 1.41 1.29 1ncvA3 VAL 41 H -0.01 0.08 0.15 -0.55 8.24 7.91 1ncvA3 VAL 41 HA 0.03 0.64 1.20 -0.75 4.13 5.24 1ncvA3 VAL 41 HB -0.11 -0.09 0.04 -0.04 2.12 1.92 1ncvA3 VAL 41 HG13 -0.27 0.02 -0.14 -0.04 0.97 0.55 1ncvA3 VAL 41 HG23 -0.17 0.01 -0.20 -0.04 0.95 0.54 1ncvA3 ILE 42 H 0.06 0.65 0.43 -0.55 8.25 8.84 1ncvA3 ILE 42 HA 0.14 0.35 1.11 -0.75 4.18 5.03 1ncvA3 ILE 42 HB 0.07 0.05 0.11 -0.04 1.89 2.07 1ncvA3 ILE 42 HG12 0.08 0.05 -0.10 -0.04 1.49 1.48 1ncvA3 ILE 42 HG13 0.08 -0.07 -0.34 -0.04 1.21 0.84 1ncvA3 ILE 42 HG23 0.06 -0.01 -0.22 -0.04 0.93 0.71 1ncvA3 ILE 42 HD13 0.08 -0.00 -0.16 -0.04 0.88 0.75 1ncvA3 PHE 43 H 0.26 0.80 0.37 -0.55 8.34 9.22 1ncvA3 PHE 43 HA 0.09 0.09 0.89 -0.75 4.62 4.94 1ncvA3 PHE 43 HB2 -0.06 0.02 0.33 -0.04 3.15 3.41 1ncvA3 PHE 43 HB3 -0.07 0.04 0.02 -0.04 3.06 3.01 1ncvA3 PHE 43 HD2 -0.27 0.04 -0.16 -0.04 7.28 6.85 1ncvA3 PHE 43 HE2 -1.87 -0.01 -0.09 -0.04 7.38 5.37 1ncvA3 PHE 43 HZ -0.87 -0.02 -0.07 -0.04 7.32 6.32 1ncvA3 LYS 44 H 0.12 0.75 0.42 -0.55 8.42 9.15 1ncvA3 LYS 44 HA 0.03 0.18 1.08 -0.75 4.32 4.86 1ncvA3 LYS 44 HB2 0.04 -0.09 0.03 -0.04 1.87 1.81 1ncvA3 LYS 44 HB3 0.04 0.05 0.24 -0.04 1.79 2.08 1ncvA3 LYS 44 HG2 0.02 0.14 0.10 -0.04 1.46 1.69 1ncvA3 LYS 44 HG3 0.02 0.02 -0.01 -0.04 1.46 1.45 1ncvA3 LYS 44 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.58 1ncvA3 LYS 44 HD3 0.01 -0.11 -0.06 -0.04 1.68 1.48 1ncvA3 LYS 44 HE2 -0.00 -0.00 -0.13 -0.04 2.99 2.82 1ncvA3 LYS 44 HE3 -0.01 -0.04 -0.07 -0.04 2.99 2.84 1ncvA3 THR 45 H 0.02 0.82 0.38 -0.55 8.28 8.95 1ncvA3 THR 45 HA 0.04 0.21 1.15 -0.75 4.39 5.03 1ncvA3 THR 45 HB 0.02 -0.01 -0.09 -0.04 4.32 4.19 1ncvA3 THR 45 HG23 -0.00 0.03 -0.21 -0.04 1.22 1.00 1ncvA3 LYS 46 H 0.02 0.32 -0.23 -0.55 8.42 7.98 1ncvA3 LYS 46 HA 0.01 0.14 0.69 -0.75 4.32 4.42 1ncvA3 LYS 46 HB2 0.02 0.07 -0.22 -0.04 1.87 1.70 1ncvA3 LYS 46 HB3 0.02 0.05 0.02 -0.04 1.79 1.84 1ncvA3 LYS 46 HG2 0.01 0.04 0.06 -0.04 1.46 1.53 1ncvA3 LYS 46 HG3 0.01 -0.02 0.14 -0.04 1.46 1.55 1ncvA3 LYS 46 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 1ncvA3 LYS 46 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 1ncvA3 LYS 46 HE2 0.01 -0.01 0.03 -0.04 2.99 2.97 1ncvA3 LYS 46 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1ncvA3 LEU 47 H 0.01 0.22 -0.81 -0.55 8.37 7.25 1ncvA3 LEU 47 HA 0.01 0.09 0.43 -0.75 4.35 4.13 1ncvA3 LEU 47 HB2 0.01 0.05 -0.02 -0.04 1.64 1.64 1ncvA3 LEU 47 HB3 0.01 0.00 0.11 -0.04 1.64 1.72 1ncvA3 LEU 47 HG 0.01 0.09 -0.13 -0.04 1.64 1.57 1ncvA3 LEU 47 HD13 0.01 -0.01 -0.23 -0.04 0.93 0.66 1ncvA3 LEU 47 HD23 0.01 0.00 0.03 -0.04 0.89 0.89 1ncvA3 ASP 48 H 0.01 0.11 -0.19 -0.55 8.40 7.79 1ncvA3 ASP 48 HA 0.01 0.25 0.36 -0.75 4.63 4.50 1ncvA3 ASP 48 HB2 0.01 -0.02 -0.04 -0.04 2.71 2.62 1ncvA3 ASP 48 HB3 0.01 0.02 0.09 -0.04 2.70 2.78 1ncvA3 LYS 49 H 0.02 0.14 0.10 -0.55 8.42 8.12 1ncvA3 LYS 49 HA 0.04 0.14 0.78 -0.75 4.32 4.53 1ncvA3 LYS 49 HB2 0.01 -0.10 -0.07 -0.04 1.87 1.68 1ncvA3 LYS 49 HB3 0.05 0.08 -0.10 -0.04 1.79 1.78 1ncvA3 LYS 49 HG2 0.05 -0.02 -0.07 -0.04 1.46 1.38 1ncvA3 LYS 49 HG3 0.04 0.02 -0.03 -0.04 1.46 1.44 1ncvA3 LYS 49 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 1ncvA3 LYS 49 HD3 0.01 -0.06 -0.13 -0.04 1.68 1.46 1ncvA3 LYS 49 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.86 1ncvA3 LYS 49 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 1ncvA3 GLU 50 H 0.06 0.35 0.23 -0.55 8.60 8.69 1ncvA3 GLU 50 HA 0.02 0.02 0.59 -0.75 4.29 4.17 1ncvA3 GLU 50 HB2 0.02 0.01 -0.05 -0.04 2.09 2.03 1ncvA3 GLU 50 HB3 0.04 0.04 -0.02 -0.04 1.99 2.01 1ncvA3 GLU 50 HG2 0.03 -0.03 -0.11 -0.04 2.34 2.19 1ncvA3 GLU 50 HG3 0.01 -0.00 -0.05 -0.04 2.34 2.26 1ncvA3 ILE 51 H -0.01 0.39 0.13 -0.55 8.25 8.20 1ncvA3 ILE 51 HA -0.72 0.13 0.83 -0.75 4.18 3.66 1ncvA3 ILE 51 HB -0.18 -0.02 0.29 -0.04 1.89 1.95 1ncvA3 ILE 51 HG12 -0.16 0.04 -0.20 -0.04 1.49 1.13 1ncvA3 ILE 51 HG13 -0.29 -0.03 -0.10 -0.04 1.21 0.75 1ncvA3 ILE 51 HG23 -1.06 -0.01 -0.11 -0.04 0.93 -0.29 1ncvA3 ILE 51 HD13 -0.28 0.03 -0.14 -0.04 0.88 0.45 1ncvA3 CYS 52 H -0.09 0.29 0.22 -0.55 8.50 8.37 1ncvA3 CYS 52 HA 0.10 0.27 1.10 -0.75 4.58 5.30 1ncvA3 CYS 52 HB2 0.12 -0.07 -0.06 -0.04 2.97 2.92 1ncvA3 CYS 52 HB3 0.12 0.02 -0.20 -0.04 2.97 2.87 1ncvA3 ALA 53 H 0.10 0.50 0.28 -0.55 8.40 8.74 1ncvA3 ALA 53 HA 0.19 0.45 0.97 -0.75 4.34 5.20 1ncvA3 ALA 53 HB3 0.14 -0.00 -0.11 -0.04 1.41 1.40 1ncvA3 ASP 54 H 0.07 -0.00 -0.02 -0.55 8.40 7.90 1ncvA3 ASP 54 HA 0.03 -0.03 0.30 -0.75 4.63 4.17 1ncvA3 ASP 54 HB2 0.04 0.17 -0.49 -0.04 2.71 2.39 1ncvA3 ASP 54 HB3 0.03 0.02 -0.41 -0.04 2.70 2.31 1ncvA3 PRO 55 HA 0.01 0.04 0.28 -0.51 4.44 4.26 1ncvA3 PRO 55 HB2 0.02 -0.02 0.13 -0.04 2.28 2.37 1ncvA3 PRO 55 HB3 0.02 0.01 0.23 -0.04 2.02 2.24 1ncvA3 PRO 55 HG2 0.01 0.05 0.11 -0.04 2.03 2.16 1ncvA3 PRO 55 HG3 0.01 0.08 0.14 -0.04 2.03 2.22 1ncvA3 PRO 55 HD2 0.02 0.08 0.11 -0.04 3.68 3.85 1ncvA3 PRO 55 HD3 0.01 0.15 0.17 -0.04 3.65 3.94 1ncvA3 THR 56 H 0.02 0.11 0.16 -0.55 8.28 8.03 1ncvA3 THR 56 HA 0.04 -0.03 0.38 -0.75 4.39 4.02 1ncvA3 THR 56 HB 0.04 0.10 0.11 -0.04 4.32 4.53 1ncvA3 THR 56 HG23 0.04 0.00 0.13 -0.04 1.22 1.35 1ncvA3 GLN 57 H 0.03 0.19 0.11 -0.55 8.47 8.25 1ncvA3 GLN 57 HA 0.28 0.08 1.09 -0.75 4.36 5.06 1ncvA3 GLN 57 HB2 -0.06 0.09 0.28 -0.04 2.15 2.42 1ncvA3 GLN 57 HB3 0.05 -0.16 0.29 -0.04 2.02 2.16 1ncvA3 GLN 57 HG2 0.18 -0.07 -0.25 -0.04 2.40 2.22 1ncvA3 GLN 57 HG3 0.10 0.68 0.17 -0.04 2.39 3.30 1ncvA3 GLN 57 HE21 0.12 0.35 -0.25 -0.04 6.97 7.15 1ncvA3 GLN 57 HE22 0.24 0.48 0.29 -0.04 7.69 8.66 1ncvA3 LYS 58 H 0.11 0.31 -0.09 -0.55 8.42 8.20 1ncvA3 LYS 58 HA 0.02 0.06 0.38 -0.75 4.32 4.03 1ncvA3 LYS 58 HB2 0.07 0.07 0.12 -0.04 1.87 2.09 1ncvA3 LYS 58 HB3 0.08 0.03 0.14 -0.04 1.79 2.01 1ncvA3 LYS 58 HG2 0.13 0.11 0.08 -0.04 1.46 1.73 1ncvA3 LYS 58 HG3 0.28 -0.19 0.13 -0.04 1.46 1.64 1ncvA3 LYS 58 HD2 0.15 0.00 -0.33 -0.04 1.69 1.48 1ncvA3 LYS 58 HD3 0.10 0.02 -0.02 -0.04 1.68 1.74 1ncvA3 LYS 58 HE2 0.10 0.03 0.01 -0.04 2.99 3.09 1ncvA3 LYS 58 HE3 0.19 0.07 0.03 -0.04 2.99 3.23 1ncvA3 TRP 59 H 0.37 0.15 -0.30 -0.55 7.97 7.64 1ncvA3 TRP 59 HA 0.09 0.02 0.33 -0.75 4.62 4.30 1ncvA3 TRP 59 HB2 0.00 0.02 -0.05 -0.04 3.23 3.16 1ncvA3 TRP 59 HB3 0.00 0.21 0.04 -0.04 3.23 3.45 1ncvA3 TRP 59 HD1 -0.00 -0.00 -0.03 -0.04 7.22 7.14 1ncvA3 TRP 59 HE1 -0.03 0.11 -0.17 -0.04 10.20 10.07 1ncvA3 TRP 59 HE3 -0.22 0.01 -0.25 -0.04 7.59 7.09 1ncvA3 TRP 59 HZ2 -0.20 0.19 -0.14 -0.04 7.44 7.25 1ncvA3 TRP 59 HZ3 -1.77 0.03 -0.13 -0.04 7.13 5.22 1ncvA3 TRP 59 HH2 -1.16 0.06 -0.14 -0.04 7.19 5.91 1ncvA3 VAL 60 H -1.27 0.43 -0.23 -0.55 8.24 6.62 1ncvA3 VAL 60 HA -0.60 0.01 0.38 -0.75 4.13 3.16 1ncvA3 VAL 60 HB -0.57 0.16 0.20 -0.04 2.12 1.87 1ncvA3 VAL 60 HG13 -0.25 -0.01 -0.10 -0.04 0.97 0.57 1ncvA3 VAL 60 HG23 -1.71 0.02 0.08 -0.04 0.95 -0.71 1ncvA3 GLN 61 H -0.24 0.40 -0.12 -0.55 8.47 7.97 1ncvA3 GLN 61 HA -0.10 -0.01 0.26 -0.75 4.36 3.76 1ncvA3 GLN 61 HB2 -0.03 0.07 0.26 -0.04 2.15 2.40 1ncvA3 GLN 61 HB3 -0.03 0.03 -0.02 -0.04 2.02 1.96 1ncvA3 GLN 61 HG2 -0.04 -0.02 -0.06 -0.04 2.40 2.23 1ncvA3 GLN 61 HG3 -0.10 0.01 -0.08 -0.04 2.39 2.19 1ncvA3 GLN 61 HE21 -0.17 0.01 -0.10 -0.04 6.97 6.67 1ncvA3 GLN 61 HE22 -0.06 -0.23 -0.15 -0.04 7.69 7.22 1ncvA3 ASP 62 H 0.00 0.74 -0.15 -0.55 8.40 8.44 1ncvA3 ASP 62 HA 0.03 0.02 0.38 -0.75 4.63 4.30 1ncvA3 ASP 62 HB2 0.13 0.14 0.11 -0.04 2.71 3.06 1ncvA3 ASP 62 HB3 0.18 0.04 0.02 -0.04 2.70 2.90 1ncvA3 PHE 63 H 0.18 0.51 -0.14 -0.55 8.34 8.34 1ncvA3 PHE 63 HA -0.00 -0.06 0.38 -0.75 4.62 4.18 1ncvA3 PHE 63 HB2 0.13 0.21 0.20 -0.04 3.15 3.66 1ncvA3 PHE 63 HB3 -0.21 -0.05 0.17 -0.04 3.06 2.93 1ncvA3 PHE 63 HD2 -0.33 0.01 -0.09 -0.04 7.28 6.83 1ncvA3 PHE 63 HE2 -0.09 0.00 -0.09 -0.04 7.38 7.17 1ncvA3 PHE 63 HZ 0.11 0.01 -0.09 -0.04 7.32 7.31 1ncvA3 MET 64 H -0.07 0.77 0.00 -0.55 8.47 8.62 1ncvA3 MET 64 HA -0.41 -0.12 0.48 -0.75 4.52 3.72 1ncvA3 MET 64 HB2 -0.22 -0.03 0.11 -0.04 2.15 1.97 1ncvA3 MET 64 HB3 -0.13 0.19 0.17 -0.04 2.03 2.21 1ncvA3 MET 64 HG2 -0.12 0.01 -0.10 -0.04 2.63 2.38 1ncvA3 MET 64 HG3 -0.18 -0.03 -0.01 -0.04 2.56 2.30 1ncvA3 MET 64 HE3 -0.11 0.02 -0.07 -0.04 2.10 1.89 1ncvA3 LYS 65 H -0.09 0.57 -0.25 -0.55 8.42 8.10 1ncvA3 LYS 65 HA -0.09 0.02 0.34 -0.75 4.32 3.84 1ncvA3 LYS 65 HB2 -0.04 0.34 0.28 -0.04 1.87 2.42 1ncvA3 LYS 65 HB3 -0.04 -0.09 0.08 -0.04 1.79 1.69 1ncvA3 LYS 65 HG2 -0.05 -0.04 0.01 -0.04 1.46 1.33 1ncvA3 LYS 65 HG3 -0.07 -0.08 0.03 -0.04 1.46 1.30 1ncvA3 LYS 65 HD2 -0.03 -0.04 -0.00 -0.04 1.69 1.58 1ncvA3 LYS 65 HD3 -0.04 -0.06 -0.00 -0.04 1.68 1.53 1ncvA3 LYS 65 HE2 -0.03 -0.11 -0.06 -0.04 2.99 2.75 1ncvA3 LYS 65 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1ncvA3 HIS 66 H -0.06 0.59 -0.28 -0.55 8.41 8.11 1ncvA3 HIS 66 HA -0.11 0.19 1.06 -0.75 4.63 5.02 1ncvA3 HIS 66 HB2 -0.08 0.03 -0.20 -0.04 3.26 2.98 1ncvA3 HIS 66 HB3 -0.26 0.03 0.06 -0.04 3.20 2.99 1ncvA3 HIS 66 HD2 -0.09 0.04 0.09 -0.04 6.97 6.97 1ncvA3 HIS 66 HE1 0.03 -0.03 -0.04 -0.04 7.75 7.66 1ncvA3 LEU 67 H -0.32 0.66 0.08 -0.55 8.37 8.24 1ncvA3 LEU 67 HA -0.23 0.14 0.90 -0.75 4.35 4.41 1ncvA3 LEU 67 HB2 -1.03 -0.05 -0.13 -0.04 1.64 0.39 1ncvA3 LEU 67 HB3 -1.23 0.04 0.02 -0.04 1.64 0.43 1ncvA3 LEU 67 HG -0.60 -0.05 -0.08 -0.04 1.64 0.87 1ncvA3 LEU 67 HD13 -0.04 -0.01 -0.27 -0.04 0.93 0.58 1ncvA3 LEU 67 HD23 -0.13 -0.01 -0.01 -0.04 0.89 0.70 1ncvA3 ASP 68 H -0.38 0.26 0.32 -0.55 8.40 8.05 1ncvA3 ASP 68 HA -0.14 -0.05 0.31 -0.75 4.63 3.99 1ncvA3 ASP 68 HB2 -0.23 -0.27 0.15 -0.04 2.71 2.32 1ncvA3 ASP 68 HB3 -0.10 0.00 -0.05 -0.04 2.70 2.51 1ncvA3 LYS 69 H -0.08 0.17 -0.52 -0.55 8.42 7.44 1ncvA3 LYS 69 HA -0.02 -0.06 0.31 -0.75 4.32 3.80 1ncvA3 LYS 69 HB2 -0.04 0.12 -0.09 -0.04 1.87 1.82 1ncvA3 LYS 69 HB3 -0.02 -0.06 -0.07 -0.04 1.79 1.60 1ncvA3 LYS 69 HG2 -0.03 -0.09 0.00 -0.04 1.46 1.30 1ncvA3 LYS 69 HG3 -0.05 0.07 -0.18 -0.04 1.46 1.26 1ncvA3 LYS 69 HD2 -0.02 -0.10 -0.02 -0.04 1.69 1.51 1ncvA3 LYS 69 HD3 -0.03 -0.01 0.04 -0.04 1.68 1.64 1ncvA3 LYS 69 HE2 0.00 -0.16 0.05 -0.04 2.99 2.84 1ncvA3 LYS 69 HE3 0.00 0.07 0.05 -0.04 2.99 3.06 1ncvA3 LYS 70 H -0.01 0.48 -0.22 -0.55 8.42 8.12 1ncvA3 LYS 70 HA -0.00 -0.15 0.33 -0.75 4.32 3.75 1ncvA3 LYS 70 HB2 0.01 -0.08 0.08 -0.04 1.87 1.83 1ncvA3 LYS 70 HB3 0.07 0.23 -0.22 -0.04 1.79 1.83 1ncvA3 LYS 70 HG2 0.02 -0.09 -0.10 -0.04 1.46 1.25 1ncvA3 LYS 70 HG3 0.11 -0.09 -0.10 -0.04 1.46 1.33 1ncvA3 LYS 70 HD2 -0.07 -0.13 -0.07 -0.04 1.69 1.39 1ncvA3 LYS 70 HD3 0.32 0.09 -0.09 -0.04 1.68 1.95 1ncvA3 LYS 70 HE2 0.03 -0.10 -0.02 -0.04 2.99 2.86 1ncvA3 LYS 70 HE3 0.05 0.25 -0.07 -0.04 2.99 3.19 1ncvA3 THR 71 H -0.00 -0.04 0.09 -0.55 8.28 7.79 1ncvA3 THR 71 HA -0.01 -0.08 0.31 -0.75 4.39 3.85 1ncvA3 THR 71 HB -0.01 0.23 0.57 -0.04 4.32 5.07 1ncvA3 THR 71 HG23 -0.02 -0.03 -0.07 -0.04 1.22 1.06 1ncvA3 GLN 72 H -0.01 -0.01 0.05 -0.55 8.47 7.96 1ncvA3 GLN 72 HA -0.00 0.02 0.51 -0.75 4.36 4.13 1ncvA3 GLN 72 HB2 -0.00 -0.08 0.16 -0.04 2.15 2.18 1ncvA3 GLN 72 HB3 -0.00 -0.02 0.27 -0.04 2.02 2.22 1ncvA3 GLN 72 HG2 -0.00 -0.03 0.06 -0.04 2.40 2.39 1ncvA3 GLN 72 HG3 -0.00 -0.06 0.08 -0.04 2.39 2.37 1ncvA3 GLN 72 HE21 -0.00 -0.06 0.04 -0.04 6.97 6.91 1ncvA3 GLN 72 HE22 -0.00 -0.00 -0.04 -0.04 7.69 7.61 1ncvA3 THR 73 HA -0.01 0.17 0.29 -0.75 4.39 4.08 1ncvA3 THR 73 HB -0.01 -0.11 -0.04 -0.04 4.32 4.13 1ncvA3 THR 73 HG23 -0.01 -0.00 0.17 -0.04 1.22 1.35 1ncvA3 PRO 74 HA -0.01 0.09 0.87 -0.51 4.44 4.88 1ncvA3 PRO 74 HB2 -0.01 -0.01 0.01 -0.04 2.28 2.23 1ncvA3 PRO 74 HB3 -0.01 0.11 -0.51 -0.04 2.02 1.56 1ncvA3 PRO 74 HG2 -0.02 0.02 0.12 -0.04 2.03 2.11 1ncvA3 PRO 74 HG3 -0.02 0.07 0.01 -0.04 2.03 2.05 1ncvA3 PRO 74 HD2 -0.01 0.08 0.15 -0.04 3.68 3.86 1ncvA3 PRO 74 HD3 -0.01 0.21 0.20 -0.04 3.65 4.01 1ncvA3 LYS 75 H -0.01 0.02 0.12 -0.55 8.42 7.99 1ncvA3 LYS 75 HA -0.01 -0.03 0.30 -0.75 4.32 3.83 1ncvA3 LYS 75 HB2 -0.01 0.15 0.49 -0.04 1.87 2.47 1ncvA3 LYS 75 HB3 -0.00 -0.02 0.28 -0.04 1.79 2.01 1ncvA3 LYS 75 HG2 -0.01 0.17 -0.14 -0.04 1.46 1.45 1ncvA3 LYS 75 HG3 -0.01 -0.02 0.13 -0.04 1.46 1.52 1ncvA3 LYS 75 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 1ncvA3 LYS 75 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 1ncvA3 LYS 75 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1ncvA3 LYS 75 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1ncvA3 LEU 76 H -0.00 -0.01 0.05 -0.55 8.37 7.86 1ncvA3 LEU 76 HA -0.00 0.05 0.13 -0.75 4.35 3.77 1ncvA3 LEU 76 HB2 -0.00 0.02 0.05 -0.04 1.64 1.67 1ncvA3 LEU 76 HB3 -0.00 0.01 0.10 -0.04 1.64 1.70 1ncvA3 LEU 76 HG -0.00 -0.07 -0.09 -0.04 1.64 1.44 1ncvA3 LEU 76 HD13 -0.00 0.03 -0.07 -0.04 0.93 0.85 1ncvA3 LEU 76 HD23 -0.00 0.00 0.00 -0.04 0.89 0.85