============================================================================= 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 -2.249 4.081 -5.661 -99.200 -91.000 PHE 15 1.000 -4.131 0.503 1.325 -99.200 -91.000 TYR 28 0.840 -3.551 -12.129 9.938 -99.200 -91.000 HIS 35 0.900 7.863 -10.756 -11.792 -99.200 -91.000 PHE 43 1.000 -4.745 -4.703 7.769 -99.200 -91.000 TRP 59 1.040 -3.468 1.955 8.802 -99.200 -91.000 TRP6 59 1.020 -4.419 -0.117 8.241 -99.200 -91.000 PHE 63 1.000 -3.861 -6.529 10.942 -99.200 -91.000 HIS 66 0.900 -2.496 -5.604 18.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ncvA1 GLN 1 HA 0.00 0.02 0.02 -0.75 4.36 3.65 1ncvA1 GLN 1 HB2 0.01 -0.05 -0.06 -0.04 2.15 2.00 1ncvA1 GLN 1 HB3 -0.00 0.04 0.00 -0.04 2.02 2.02 1ncvA1 GLN 1 HG2 0.01 -0.11 -0.16 -0.04 2.40 2.10 1ncvA1 GLN 1 HG3 0.00 0.11 -0.22 -0.04 2.39 2.24 1ncvA1 GLN 1 HE21 0.01 0.40 -0.77 -0.04 6.97 6.57 1ncvA1 GLN 1 HE22 0.04 0.27 -0.47 -0.04 7.69 7.49 1ncvA1 PRO 2 HA -0.02 0.02 0.35 -0.51 4.44 4.29 1ncvA1 PRO 2 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.24 1ncvA1 PRO 2 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 1ncvA1 PRO 2 HG2 -0.01 0.04 -0.04 -0.04 2.03 1.97 1ncvA1 PRO 2 HG3 -0.01 0.03 0.03 -0.04 2.03 2.04 1ncvA1 PRO 2 HD2 -0.01 0.07 0.13 -0.04 3.68 3.83 1ncvA1 PRO 2 HD3 -0.01 0.12 0.13 -0.04 3.65 3.85 1ncvA1 VAL 3 H -0.02 0.06 0.14 -0.55 8.24 7.88 1ncvA1 VAL 3 HA -0.03 -0.02 0.33 -0.75 4.13 3.66 1ncvA1 VAL 3 HB -0.01 0.02 0.01 -0.04 2.12 2.10 1ncvA1 VAL 3 HG13 -0.01 -0.01 0.06 -0.04 0.97 0.98 1ncvA1 VAL 3 HG23 -0.00 -0.01 0.09 -0.04 0.95 0.99 1ncvA1 GLY 4 H -0.11 0.10 -0.01 -0.55 8.43 7.87 1ncvA1 GLY 4 HA2 -0.03 -0.02 0.69 -0.51 4.01 4.15 1ncvA1 GLY 4 HA3 -0.11 0.01 0.34 -0.51 4.01 3.73 1ncvA1 ILE 5 H 0.03 0.14 0.20 -0.55 8.25 8.07 1ncvA1 ILE 5 HA 0.12 0.21 0.85 -0.75 4.18 4.61 1ncvA1 ILE 5 HB 0.03 0.05 -0.06 -0.04 1.89 1.87 1ncvA1 ILE 5 HG12 0.03 0.03 0.03 -0.04 1.49 1.54 1ncvA1 ILE 5 HG13 0.04 0.01 0.06 -0.04 1.21 1.28 1ncvA1 ILE 5 HG23 0.03 0.01 -0.00 -0.04 0.93 0.93 1ncvA1 ILE 5 HD13 0.04 0.05 0.09 -0.04 0.88 1.03 1ncvA1 ASN 6 H 0.08 0.12 0.18 -0.55 8.53 8.37 1ncvA1 ASN 6 HA 0.02 0.05 0.31 -0.75 4.76 4.39 1ncvA1 ASN 6 HB2 0.03 0.01 -0.07 -0.04 2.88 2.81 1ncvA1 ASN 6 HB3 0.05 0.15 0.31 -0.04 2.79 3.27 1ncvA1 ASN 6 HD21 -0.02 0.08 -0.16 -0.04 7.03 6.89 1ncvA1 ASN 6 HD22 -0.03 0.02 -0.05 -0.04 7.74 7.65 1ncvA1 THR 7 H -0.06 0.16 0.04 -0.55 8.28 7.87 1ncvA1 THR 7 HA -0.17 0.16 0.62 -0.75 4.39 4.25 1ncvA1 THR 7 HB -0.06 -0.03 0.07 -0.04 4.32 4.25 1ncvA1 THR 7 HG23 -0.07 0.01 0.10 -0.04 1.22 1.22 1ncvA1 SER 8 H -0.55 0.35 -0.83 -0.55 8.46 6.89 1ncvA1 SER 8 HA -2.24 0.04 0.26 -0.75 4.49 1.80 1ncvA1 SER 8 HB2 -0.43 0.01 0.07 -0.04 3.95 3.55 1ncvA1 SER 8 HB3 -0.24 -0.01 0.45 -0.04 3.93 4.09 1ncvA1 THR 9 H 0.34 0.19 0.00 -0.55 8.28 8.27 1ncvA1 THR 9 HA 0.03 0.19 0.82 -0.75 4.39 4.67 1ncvA1 THR 9 HB 0.14 0.14 0.13 -0.04 4.32 4.68 1ncvA1 THR 9 HG23 0.04 -0.01 0.08 -0.04 1.22 1.29 1ncvA1 THR 10 H 0.24 0.15 -0.12 -0.55 8.28 8.00 1ncvA1 THR 10 HA 0.06 0.14 0.77 -0.75 4.39 4.60 1ncvA1 THR 10 HB 0.04 -0.07 0.02 -0.04 4.32 4.27 1ncvA1 THR 10 HG23 0.06 0.00 -0.21 -0.04 1.22 1.03 1ncvA1 CYS 11 H 0.03 0.10 0.06 -0.55 8.50 8.14 1ncvA1 CYS 11 HA 0.04 0.04 0.31 -0.75 4.58 4.21 1ncvA1 CYS 11 HB2 0.01 0.02 -0.09 -0.04 2.97 2.87 1ncvA1 CYS 11 HB3 0.01 0.00 0.10 -0.04 2.97 3.04 1ncvA1 CYS 12 H 0.09 0.06 -0.13 -0.55 8.50 7.97 1ncvA1 CYS 12 HA 0.09 0.10 0.87 -0.75 4.58 4.89 1ncvA1 CYS 12 HB2 0.08 0.25 0.06 -0.04 2.97 3.32 1ncvA1 CYS 12 HB3 0.14 -0.06 0.07 -0.04 2.97 3.07 1ncvA1 TYR 13 H 0.19 0.12 0.13 -0.55 8.29 8.18 1ncvA1 TYR 13 HA 0.06 0.02 0.36 -0.75 4.56 4.24 1ncvA1 TYR 13 HB2 0.03 0.03 0.12 -0.04 3.06 3.20 1ncvA1 TYR 13 HB3 0.02 0.05 -0.01 -0.04 2.98 2.99 1ncvA1 TYR 13 HD2 -0.04 -0.05 -0.13 -0.04 7.15 6.89 1ncvA1 TYR 13 HE2 -0.06 0.08 -0.16 -0.04 6.85 6.67 1ncvA1 ARG 14 H 0.27 0.20 0.04 -0.55 8.46 8.42 1ncvA1 ARG 14 HA 0.09 0.07 0.54 -0.75 4.34 4.30 1ncvA1 ARG 14 HB2 0.13 0.22 0.02 -0.04 1.90 2.23 1ncvA1 ARG 14 HB3 0.11 -0.06 0.06 -0.04 1.80 1.87 1ncvA1 ARG 14 HG2 0.04 -0.10 0.11 -0.04 1.67 1.68 1ncvA1 ARG 14 HG3 0.03 0.29 0.13 -0.04 1.67 2.08 1ncvA1 ARG 14 HD2 0.05 -0.08 0.00 -0.04 3.22 3.15 1ncvA1 ARG 14 HD3 0.01 -0.04 0.00 -0.04 3.22 3.16 1ncvA1 PHE 15 H 0.11 0.21 0.10 -0.55 8.34 8.21 1ncvA1 PHE 15 HA 0.05 0.15 0.51 -0.75 4.62 4.57 1ncvA1 PHE 15 HB2 0.07 -0.06 0.23 -0.04 3.15 3.35 1ncvA1 PHE 15 HB3 0.08 -0.03 0.35 -0.04 3.06 3.42 1ncvA1 PHE 15 HD2 0.09 0.05 -0.05 -0.04 7.28 7.32 1ncvA1 PHE 15 HE2 0.12 0.04 -0.01 -0.04 7.38 7.49 1ncvA1 PHE 15 HZ 0.03 -0.03 -0.02 -0.04 7.32 7.26 1ncvA1 ILE 16 H -0.43 0.22 -0.42 -0.55 8.25 7.07 1ncvA1 ILE 16 HA -0.63 0.06 0.20 -0.75 4.18 3.06 1ncvA1 ILE 16 HB -0.16 0.04 -0.04 -0.04 1.89 1.69 1ncvA1 ILE 16 HG12 -0.06 0.00 0.13 -0.04 1.49 1.52 1ncvA1 ILE 16 HG13 -0.11 0.02 0.10 -0.04 1.21 1.19 1ncvA1 ILE 16 HG23 -0.03 -0.02 -0.21 -0.04 0.93 0.64 1ncvA1 ILE 16 HD13 0.05 0.01 -0.01 -0.04 0.88 0.89 1ncvA1 ASN 17 H 0.14 0.09 -0.03 -0.55 8.53 8.18 1ncvA1 ASN 17 HA 0.05 -0.06 0.44 -0.75 4.76 4.43 1ncvA1 ASN 17 HB2 -0.05 -0.00 0.11 -0.04 2.88 2.90 1ncvA1 ASN 17 HB3 -0.02 0.16 -0.54 -0.04 2.79 2.35 1ncvA1 ASN 17 HD21 -0.00 -0.05 -0.04 -0.04 7.03 6.89 1ncvA1 ASN 17 HD22 0.05 0.62 0.13 -0.04 7.74 8.50 1ncvA1 LYS 18 H -0.12 0.16 0.07 -0.55 8.42 7.98 1ncvA1 LYS 18 HA -0.26 0.06 0.61 -0.75 4.32 3.97 1ncvA1 LYS 18 HB2 -0.08 0.00 -0.18 -0.04 1.87 1.57 1ncvA1 LYS 18 HB3 -0.11 0.02 0.21 -0.04 1.79 1.86 1ncvA1 LYS 18 HG2 -0.07 0.00 0.04 -0.04 1.46 1.39 1ncvA1 LYS 18 HG3 -0.12 -0.07 0.05 -0.04 1.46 1.28 1ncvA1 LYS 18 HD2 -0.05 -0.05 0.03 -0.04 1.69 1.59 1ncvA1 LYS 18 HD3 -0.10 -0.01 0.17 -0.04 1.68 1.69 1ncvA1 LYS 18 HE2 -0.05 -0.07 -0.32 -0.04 2.99 2.51 1ncvA1 LYS 18 HE3 -0.03 -0.06 -0.02 -0.04 2.99 2.84 1ncvA1 LYS 19 H -0.81 0.13 -0.10 -0.55 8.42 7.09 1ncvA1 LYS 19 HA -0.32 0.21 0.84 -0.75 4.32 4.30 1ncvA1 LYS 19 HB2 -0.44 -0.05 -0.27 -0.04 1.87 1.07 1ncvA1 LYS 19 HB3 -1.04 -0.02 0.05 -0.04 1.79 0.74 1ncvA1 LYS 19 HG2 -0.27 0.03 -0.01 -0.04 1.46 1.17 1ncvA1 LYS 19 HG3 -0.35 -0.02 -0.06 -0.04 1.46 0.99 1ncvA1 LYS 19 HD2 -0.24 -0.02 -0.02 -0.04 1.69 1.37 1ncvA1 LYS 19 HD3 -0.17 -0.01 -0.09 -0.04 1.68 1.37 1ncvA1 LYS 19 HE2 -0.09 0.09 0.01 -0.04 2.99 2.95 1ncvA1 LYS 19 HE3 -0.34 -0.10 -0.07 -0.04 2.99 2.44 1ncvA1 ILE 20 H -0.28 0.14 -0.23 -0.55 8.25 7.33 1ncvA1 ILE 20 HA -0.09 -0.08 0.33 -0.75 4.18 3.59 1ncvA1 ILE 20 HB -0.07 0.03 0.00 -0.04 1.89 1.81 1ncvA1 ILE 20 HG12 -0.04 -0.02 0.05 -0.04 1.49 1.43 1ncvA1 ILE 20 HG13 -0.11 0.00 0.02 -0.04 1.21 1.08 1ncvA1 ILE 20 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 1ncvA1 ILE 20 HD13 -0.03 0.01 -0.00 -0.04 0.88 0.81 1ncvA1 PRO 21 HA 0.18 0.15 0.72 -0.51 4.44 4.99 1ncvA1 PRO 21 HB2 0.09 -0.07 0.12 -0.04 2.28 2.38 1ncvA1 PRO 21 HB3 0.06 0.02 -0.18 -0.04 2.02 1.88 1ncvA1 PRO 21 HG2 0.01 0.01 -0.11 -0.04 2.03 1.91 1ncvA1 PRO 21 HG3 -0.00 0.03 -0.03 -0.04 2.03 1.98 1ncvA1 PRO 21 HD2 -0.11 0.21 -0.18 -0.04 3.68 3.56 1ncvA1 PRO 21 HD3 -0.08 -0.02 -0.19 -0.04 3.65 3.32 1ncvA1 LYS 22 H 0.16 0.04 0.12 -0.55 8.42 8.17 1ncvA1 LYS 22 HA 0.22 0.20 0.70 -0.75 4.32 4.68 1ncvA1 LYS 22 HB2 0.30 0.02 -0.13 -0.04 1.87 2.02 1ncvA1 LYS 22 HB3 0.03 -0.04 0.04 -0.04 1.79 1.78 1ncvA1 LYS 22 HG2 0.12 0.00 -0.08 -0.04 1.46 1.46 1ncvA1 LYS 22 HG3 -0.62 0.00 -0.11 -0.04 1.46 0.69 1ncvA1 LYS 22 HD2 -0.44 0.04 -0.14 -0.04 1.69 1.11 1ncvA1 LYS 22 HD3 -0.85 -0.03 -0.13 -0.04 1.68 0.63 1ncvA1 LYS 22 HE2 -0.06 -0.03 -0.11 -0.04 2.99 2.75 1ncvA1 LYS 22 HE3 -0.02 -0.07 -0.51 -0.04 2.99 2.35 1ncvA1 GLN 23 H 0.07 -0.05 0.06 -0.55 8.47 8.01 1ncvA1 GLN 23 HA 0.04 0.01 0.34 -0.75 4.36 3.99 1ncvA1 GLN 23 HB2 0.02 -0.00 -0.02 -0.04 2.15 2.11 1ncvA1 GLN 23 HB3 0.02 0.04 0.05 -0.04 2.02 2.10 1ncvA1 GLN 23 HG2 0.02 0.03 0.02 -0.04 2.40 2.43 1ncvA1 GLN 23 HG3 0.04 0.03 0.07 -0.04 2.39 2.49 1ncvA1 GLN 23 HE21 0.02 0.05 -0.00 -0.04 6.97 7.00 1ncvA1 GLN 23 HE22 0.05 -0.05 0.02 -0.04 7.69 7.66 1ncvA1 ARG 24 H 0.02 0.07 0.02 -0.55 8.46 8.01 1ncvA1 ARG 24 HA 0.03 0.17 1.00 -0.75 4.34 4.79 1ncvA1 ARG 24 HB2 0.02 -0.00 -0.15 -0.04 1.90 1.72 1ncvA1 ARG 24 HB3 0.02 -0.05 0.05 -0.04 1.80 1.78 1ncvA1 ARG 24 HG2 0.02 -0.05 -0.01 -0.04 1.67 1.59 1ncvA1 ARG 24 HG3 0.03 0.02 -0.20 -0.04 1.67 1.48 1ncvA1 ARG 24 HD2 0.03 -0.04 0.25 -0.04 3.22 3.42 1ncvA1 ARG 24 HD3 0.02 -0.03 0.07 -0.04 3.22 3.24 1ncvA1 LEU 25 H 0.05 0.18 0.16 -0.55 8.37 8.22 1ncvA1 LEU 25 HA 0.06 -0.12 0.75 -0.75 4.35 4.29 1ncvA1 LEU 25 HB2 0.11 0.10 -0.54 -0.04 1.64 1.27 1ncvA1 LEU 25 HB3 0.11 0.03 -0.03 -0.04 1.64 1.72 1ncvA1 LEU 25 HG 0.13 0.07 -0.06 -0.04 1.64 1.74 1ncvA1 LEU 25 HD13 0.25 -0.01 -0.13 -0.04 0.93 1.00 1ncvA1 LEU 25 HD23 0.19 0.01 -0.14 -0.04 0.89 0.91 1ncvA1 GLU 26 H 0.09 0.68 0.40 -0.55 8.60 9.22 1ncvA1 GLU 26 HA 0.05 0.09 0.63 -0.75 4.29 4.31 1ncvA1 GLU 26 HB2 0.07 0.17 0.07 -0.04 2.09 2.36 1ncvA1 GLU 26 HB3 0.05 0.01 0.03 -0.04 1.99 2.04 1ncvA1 GLU 26 HG2 0.03 0.06 -0.11 -0.04 2.34 2.29 1ncvA1 GLU 26 HG3 0.04 -0.16 -0.27 -0.04 2.34 1.91 1ncvA1 SER 27 H 0.11 0.23 0.34 -0.55 8.46 8.59 1ncvA1 SER 27 HA 0.19 0.14 0.53 -0.75 4.49 4.59 1ncvA1 SER 27 HB2 0.06 -0.09 -0.02 -0.04 3.95 3.85 1ncvA1 SER 27 HB3 0.04 0.04 0.03 -0.04 3.93 3.99 1ncvA1 TYR 28 H 0.16 0.35 0.22 -0.55 8.29 8.46 1ncvA1 TYR 28 HA 0.01 0.22 1.11 -0.75 4.56 5.14 1ncvA1 TYR 28 HB2 -0.03 0.04 0.02 -0.04 3.06 3.05 1ncvA1 TYR 28 HB3 0.13 -0.03 -0.07 -0.04 2.98 2.96 1ncvA1 TYR 28 HD2 -0.05 -0.09 -0.03 -0.04 7.15 6.93 1ncvA1 TYR 28 HE2 -0.12 0.03 -0.01 -0.04 6.85 6.71 1ncvA1 ARG 29 H 0.01 0.80 0.38 -0.55 8.46 9.10 1ncvA1 ARG 29 HA -0.22 0.25 1.20 -0.75 4.34 4.82 1ncvA1 ARG 29 HB2 -0.05 0.06 0.01 -0.04 1.90 1.89 1ncvA1 ARG 29 HB3 -0.06 -0.01 -0.10 -0.04 1.80 1.59 1ncvA1 ARG 29 HG2 0.01 -0.01 -0.02 -0.04 1.67 1.62 1ncvA1 ARG 29 HG3 0.01 -0.07 0.31 -0.04 1.67 1.87 1ncvA1 ARG 29 HD2 0.01 0.02 -0.06 -0.04 3.22 3.14 1ncvA1 ARG 29 HD3 0.03 -0.03 -0.05 -0.04 3.22 3.13 1ncvA1 ARG 30 H -0.10 0.18 0.22 -0.55 8.46 8.21 1ncvA1 ARG 30 HA -0.03 0.32 1.27 -0.75 4.34 5.15 1ncvA1 ARG 30 HB2 -0.06 0.00 0.11 -0.04 1.90 1.91 1ncvA1 ARG 30 HB3 -0.03 0.00 0.11 -0.04 1.80 1.84 1ncvA1 ARG 30 HG2 -0.02 0.01 0.00 -0.04 1.67 1.62 1ncvA1 ARG 30 HG3 -0.04 -0.06 -0.25 -0.04 1.67 1.27 1ncvA1 ARG 30 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.15 1ncvA1 ARG 30 HD3 -0.01 0.06 -0.03 -0.04 3.22 3.20 1ncvA1 THR 31 H -0.02 0.54 0.24 -0.55 8.28 8.49 1ncvA1 THR 31 HA -0.01 0.28 1.08 -0.75 4.39 4.97 1ncvA1 THR 31 HB -0.01 -0.06 0.06 -0.04 4.32 4.27 1ncvA1 THR 31 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 1ncvA1 THR 32 H 0.00 0.14 -0.06 -0.55 8.28 7.81 1ncvA1 THR 32 HA 0.01 -0.02 0.42 -0.75 4.39 4.05 1ncvA1 THR 32 HB 0.02 0.02 0.13 -0.04 4.32 4.45 1ncvA1 THR 32 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 1ncvA1 SER 33 H 0.01 0.74 0.36 -0.55 8.46 9.02 1ncvA1 SER 33 HA 0.03 0.13 0.72 -0.75 4.49 4.61 1ncvA1 SER 33 HB2 0.00 0.05 -0.08 -0.04 3.95 3.88 1ncvA1 SER 33 HB3 0.01 -0.06 -0.27 -0.04 3.93 3.57 1ncvA1 SER 34 H 0.02 0.20 0.10 -0.55 8.46 8.23 1ncvA1 SER 34 HA 0.03 0.03 0.37 -0.75 4.49 4.16 1ncvA1 SER 34 HB2 0.03 -0.01 0.08 -0.04 3.95 4.01 1ncvA1 SER 34 HB3 0.02 -0.04 -0.04 -0.04 3.93 3.83 1ncvA1 HIS 35 H 0.10 0.46 -0.97 -0.55 8.41 7.45 1ncvA1 HIS 35 HA 0.00 0.14 0.74 -0.75 4.63 4.77 1ncvA1 HIS 35 HB2 0.00 0.02 -0.06 -0.04 3.26 3.18 1ncvA1 HIS 35 HB3 0.01 0.07 0.11 -0.04 3.20 3.35 1ncvA1 HIS 35 HD2 0.01 0.01 -0.01 -0.04 6.97 6.93 1ncvA1 HIS 35 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 1ncvA1 CYS 36 H -0.11 0.09 0.06 -0.55 8.50 8.00 1ncvA1 CYS 36 HA -0.22 0.27 0.84 -0.75 4.58 4.71 1ncvA1 CYS 36 HB2 -0.16 0.05 0.15 -0.04 2.97 2.97 1ncvA1 CYS 36 HB3 -0.42 0.03 -0.01 -0.04 2.97 2.53 1ncvA1 PRO 37 HA -0.02 0.10 0.44 -0.51 4.44 4.44 1ncvA1 PRO 37 HB2 -0.01 0.06 -0.00 -0.04 2.28 2.29 1ncvA1 PRO 37 HB3 -0.02 0.07 0.13 -0.04 2.02 2.16 1ncvA1 PRO 37 HG2 -0.04 -0.08 0.09 -0.04 2.03 1.95 1ncvA1 PRO 37 HG3 -0.03 0.10 0.10 -0.04 2.03 2.16 1ncvA1 PRO 37 HD2 -0.11 0.14 0.26 -0.04 3.68 3.93 1ncvA1 PRO 37 HD3 -0.06 0.18 0.15 -0.04 3.65 3.88 1ncvA1 ARG 38 H -0.03 -0.09 -1.06 -0.55 8.46 6.73 1ncvA1 ARG 38 HA 0.02 -0.08 0.22 -0.75 4.34 3.74 1ncvA1 ARG 38 HB2 -0.03 -0.13 -0.05 -0.04 1.90 1.66 1ncvA1 ARG 38 HB3 -0.00 0.03 -0.11 -0.04 1.80 1.67 1ncvA1 ARG 38 HG2 0.02 -0.08 0.08 -0.04 1.67 1.65 1ncvA1 ARG 38 HG3 0.02 0.08 -0.36 -0.04 1.67 1.36 1ncvA1 ARG 38 HD2 0.02 -0.14 0.07 -0.04 3.22 3.12 1ncvA1 ARG 38 HD3 0.03 0.00 0.07 -0.04 3.22 3.28 1ncvA1 GLU 39 H -0.00 0.24 -0.17 -0.55 8.60 8.12 1ncvA1 GLU 39 HA 0.02 0.18 0.95 -0.75 4.29 4.68 1ncvA1 GLU 39 HB2 0.00 0.09 -0.06 -0.04 2.09 2.08 1ncvA1 GLU 39 HB3 0.00 -0.02 0.04 -0.04 1.99 1.97 1ncvA1 GLU 39 HG2 0.02 0.18 -0.95 -0.04 2.34 1.54 1ncvA1 GLU 39 HG3 0.01 -0.02 -0.95 -0.04 2.34 1.34 1ncvA1 ALA 40 H 0.01 0.07 0.07 -0.55 8.40 8.01 1ncvA1 ALA 40 HA -0.02 0.19 0.52 -0.75 4.34 4.27 1ncvA1 ALA 40 HB3 -0.02 0.01 -0.49 -0.04 1.41 0.87 1ncvA1 VAL 41 H -0.03 0.61 0.12 -0.55 8.24 8.39 1ncvA1 VAL 41 HA -0.02 0.22 0.88 -0.75 4.13 4.46 1ncvA1 VAL 41 HB 0.04 0.08 0.27 -0.04 2.12 2.46 1ncvA1 VAL 41 HG13 -0.23 -0.01 -0.29 -0.04 0.97 0.40 1ncvA1 VAL 41 HG23 0.01 -0.02 0.02 -0.04 0.95 0.92 1ncvA1 ILE 42 H 0.01 0.91 0.37 -0.55 8.25 8.99 1ncvA1 ILE 42 HA 0.14 0.25 1.44 -0.75 4.18 5.25 1ncvA1 ILE 42 HB 0.04 -0.01 0.15 -0.04 1.89 2.02 1ncvA1 ILE 42 HG12 0.06 0.09 -0.04 -0.04 1.49 1.56 1ncvA1 ILE 42 HG13 0.03 -0.15 -0.15 -0.04 1.21 0.90 1ncvA1 ILE 42 HG23 0.08 -0.03 -0.15 -0.04 0.93 0.79 1ncvA1 ILE 42 HD13 0.05 0.00 -0.09 -0.04 0.88 0.80 1ncvA1 PHE 43 H 0.30 0.44 0.35 -0.55 8.34 8.87 1ncvA1 PHE 43 HA 0.09 0.18 0.97 -0.75 4.62 5.10 1ncvA1 PHE 43 HB2 -0.04 -0.01 -0.07 -0.04 3.15 2.99 1ncvA1 PHE 43 HB3 -0.02 -0.07 0.21 -0.04 3.06 3.13 1ncvA1 PHE 43 HD2 -0.34 0.08 -0.14 -0.04 7.28 6.84 1ncvA1 PHE 43 HE2 -1.15 0.05 -0.06 -0.04 7.38 6.18 1ncvA1 PHE 43 HZ -0.43 -0.03 -0.05 -0.04 7.32 6.77 1ncvA1 LYS 44 H 0.17 0.66 0.39 -0.55 8.42 9.09 1ncvA1 LYS 44 HA 0.08 0.21 0.83 -0.75 4.32 4.68 1ncvA1 LYS 44 HB2 0.08 0.01 0.06 -0.04 1.87 1.98 1ncvA1 LYS 44 HB3 0.09 -0.07 0.31 -0.04 1.79 2.07 1ncvA1 LYS 44 HG2 0.05 0.03 0.02 -0.04 1.46 1.52 1ncvA1 LYS 44 HG3 0.06 -0.08 -0.00 -0.04 1.46 1.39 1ncvA1 LYS 44 HD2 0.05 0.01 0.02 -0.04 1.69 1.73 1ncvA1 LYS 44 HD3 0.04 -0.01 -0.00 -0.04 1.68 1.67 1ncvA1 LYS 44 HE2 0.06 0.05 0.11 -0.04 2.99 3.16 1ncvA1 LYS 44 HE3 0.04 -0.04 -0.05 -0.04 2.99 2.91 1ncvA1 THR 45 H 0.06 0.83 0.23 -0.55 8.28 8.85 1ncvA1 THR 45 HA 0.05 0.03 0.90 -0.75 4.39 4.62 1ncvA1 THR 45 HB 0.01 0.13 -0.25 -0.04 4.32 4.16 1ncvA1 THR 45 HG23 0.02 0.01 -0.29 -0.04 1.22 0.91 1ncvA1 LYS 46 H 0.03 0.12 0.02 -0.55 8.42 8.04 1ncvA1 LYS 46 HA 0.02 -0.00 0.15 -0.75 4.32 3.73 1ncvA1 LYS 46 HB2 0.01 -0.02 0.06 -0.04 1.87 1.88 1ncvA1 LYS 46 HB3 0.02 0.14 -0.02 -0.04 1.79 1.88 1ncvA1 LYS 46 HG2 -0.00 -0.01 0.09 -0.04 1.46 1.50 1ncvA1 LYS 46 HG3 -0.00 -0.03 -0.00 -0.04 1.46 1.39 1ncvA1 LYS 46 HD2 -0.02 -0.05 -0.08 -0.04 1.69 1.50 1ncvA1 LYS 46 HD3 -0.02 -0.01 -0.15 -0.04 1.68 1.46 1ncvA1 LYS 46 HE2 -0.03 -0.07 -0.14 -0.04 2.99 2.71 1ncvA1 LYS 46 HE3 -0.01 -0.17 -0.60 -0.04 2.99 2.17 1ncvA1 LEU 47 H 0.02 -0.00 -0.32 -0.55 8.37 7.52 1ncvA1 LEU 47 HA 0.01 -0.12 0.34 -0.75 4.35 3.82 1ncvA1 LEU 47 HB2 0.00 0.19 0.56 -0.04 1.64 2.35 1ncvA1 LEU 47 HB3 0.00 -0.07 0.19 -0.04 1.64 1.72 1ncvA1 LEU 47 HG 0.01 -0.14 -0.48 -0.04 1.64 0.98 1ncvA1 LEU 47 HD13 0.00 0.06 0.03 -0.04 0.93 0.99 1ncvA1 LEU 47 HD23 0.01 -0.02 0.01 -0.04 0.89 0.84 1ncvA1 ASP 48 H 0.02 -0.08 0.08 -0.55 8.40 7.87 1ncvA1 ASP 48 HA 0.02 -0.02 0.43 -0.75 4.63 4.31 1ncvA1 ASP 48 HB2 0.01 -0.01 -0.04 -0.04 2.71 2.63 1ncvA1 ASP 48 HB3 0.01 0.06 0.01 -0.04 2.70 2.74 1ncvA1 LYS 49 H 0.02 0.01 0.23 -0.55 8.42 8.12 1ncvA1 LYS 49 HA 0.03 0.03 0.38 -0.75 4.32 4.00 1ncvA1 LYS 49 HB2 -0.00 0.17 0.47 -0.04 1.87 2.47 1ncvA1 LYS 49 HB3 0.00 -0.00 0.02 -0.04 1.79 1.76 1ncvA1 LYS 49 HG2 0.03 -0.01 -0.31 -0.04 1.46 1.13 1ncvA1 LYS 49 HG3 0.03 0.03 0.03 -0.04 1.46 1.51 1ncvA1 LYS 49 HD2 -0.05 -0.00 -0.11 -0.04 1.69 1.48 1ncvA1 LYS 49 HD3 -0.09 -0.06 -0.09 -0.04 1.68 1.40 1ncvA1 LYS 49 HE2 -0.05 0.20 0.08 -0.04 2.99 3.19 1ncvA1 LYS 49 HE3 -0.11 -0.02 -0.04 -0.04 2.99 2.77 1ncvA1 GLU 50 H 0.05 0.23 0.17 -0.55 8.60 8.51 1ncvA1 GLU 50 HA 0.09 0.22 0.64 -0.75 4.29 4.48 1ncvA1 GLU 50 HB2 0.05 -0.07 -0.10 -0.04 2.09 1.93 1ncvA1 GLU 50 HB3 0.07 0.03 0.18 -0.04 1.99 2.22 1ncvA1 GLU 50 HG2 0.05 -0.00 -0.03 -0.04 2.34 2.32 1ncvA1 GLU 50 HG3 0.07 0.03 -0.08 -0.04 2.34 2.32 1ncvA1 ILE 51 H 0.12 0.59 0.34 -0.55 8.25 8.75 1ncvA1 ILE 51 HA 0.18 0.11 0.87 -0.75 4.18 4.58 1ncvA1 ILE 51 HB 0.05 -0.03 0.22 -0.04 1.89 2.09 1ncvA1 ILE 51 HG12 0.01 0.01 -0.18 -0.04 1.49 1.28 1ncvA1 ILE 51 HG13 -0.11 0.01 -0.06 -0.04 1.21 1.01 1ncvA1 ILE 51 HG23 -0.38 -0.00 -0.13 -0.04 0.93 0.38 1ncvA1 ILE 51 HD13 0.19 0.01 0.02 -0.04 0.88 1.06 1ncvA1 CYS 52 H -0.01 0.20 0.09 -0.55 8.50 8.23 1ncvA1 CYS 52 HA -0.01 0.05 0.40 -0.75 4.58 4.26 1ncvA1 CYS 52 HB2 0.38 0.14 0.21 -0.04 2.97 3.66 1ncvA1 CYS 52 HB3 0.15 -0.00 0.14 -0.04 2.97 3.22 1ncvA1 ALA 53 H -0.17 0.75 0.15 -0.55 8.40 8.59 1ncvA1 ALA 53 HA -0.31 0.24 1.02 -0.75 4.34 4.54 1ncvA1 ALA 53 HB3 -1.00 0.00 -0.06 -0.04 1.41 0.32 1ncvA1 ASP 54 H -0.11 0.17 0.11 -0.55 8.40 8.02 1ncvA1 ASP 54 HA -0.10 0.12 0.44 -0.75 4.63 4.34 1ncvA1 ASP 54 HB2 -0.04 0.06 0.12 -0.04 2.71 2.81 1ncvA1 ASP 54 HB3 -0.05 -0.06 -0.27 -0.04 2.70 2.28 1ncvA1 PRO 55 HA -0.04 -0.03 0.44 -0.51 4.44 4.30 1ncvA1 PRO 55 HB2 -0.02 0.06 0.09 -0.04 2.28 2.36 1ncvA1 PRO 55 HB3 -0.02 0.06 0.09 -0.04 2.02 2.10 1ncvA1 PRO 55 HG2 -0.03 0.03 0.07 -0.04 2.03 2.06 1ncvA1 PRO 55 HG3 -0.02 0.11 0.07 -0.04 2.03 2.14 1ncvA1 PRO 55 HD2 -0.04 0.13 0.15 -0.04 3.68 3.87 1ncvA1 PRO 55 HD3 -0.04 0.14 0.09 -0.04 3.65 3.79 1ncvA1 THR 56 H -0.05 0.11 0.11 -0.55 8.28 7.90 1ncvA1 THR 56 HA -0.01 0.02 0.39 -0.75 4.39 4.02 1ncvA1 THR 56 HB -0.01 -0.01 -0.06 -0.04 4.32 4.21 1ncvA1 THR 56 HG23 -0.00 -0.01 0.12 -0.04 1.22 1.29 1ncvA1 GLN 57 H -0.08 0.49 0.00 -0.55 8.47 8.34 1ncvA1 GLN 57 HA -0.01 0.14 0.65 -0.75 4.36 4.39 1ncvA1 GLN 57 HB2 0.03 0.07 0.05 -0.04 2.15 2.25 1ncvA1 GLN 57 HB3 -0.18 0.08 0.20 -0.04 2.02 2.08 1ncvA1 GLN 57 HG2 -0.97 -0.17 0.00 -0.04 2.40 1.23 1ncvA1 GLN 57 HG3 0.26 0.07 0.01 -0.04 2.39 2.69 1ncvA1 GLN 57 HE21 1.05 -0.01 -0.05 -0.04 6.97 7.91 1ncvA1 GLN 57 HE22 0.35 0.05 -0.03 -0.04 7.69 8.03 1ncvA1 LYS 58 H -0.02 0.50 0.15 -0.55 8.42 8.49 1ncvA1 LYS 58 HA -0.02 0.09 0.32 -0.75 4.32 3.96 1ncvA1 LYS 58 HB2 0.08 0.09 -0.02 -0.04 1.87 1.98 1ncvA1 LYS 58 HB3 0.04 0.09 0.12 -0.04 1.79 2.00 1ncvA1 LYS 58 HG2 0.18 -0.22 0.07 -0.04 1.46 1.46 1ncvA1 LYS 58 HG3 0.12 0.09 0.06 -0.04 1.46 1.69 1ncvA1 LYS 58 HD2 0.06 -0.08 0.34 -0.04 1.69 1.97 1ncvA1 LYS 58 HD3 0.09 0.04 0.12 -0.04 1.68 1.88 1ncvA1 LYS 58 HE2 0.03 0.06 0.19 -0.04 2.99 3.23 1ncvA1 LYS 58 HE3 0.04 -0.03 0.10 -0.04 2.99 3.06 1ncvA1 TRP 59 H 0.10 0.09 -0.26 -0.55 7.97 7.35 1ncvA1 TRP 59 HA 0.08 0.06 0.33 -0.75 4.62 4.33 1ncvA1 TRP 59 HB2 0.01 0.20 -0.08 -0.04 3.23 3.32 1ncvA1 TRP 59 HB3 0.01 0.06 0.08 -0.04 3.23 3.34 1ncvA1 TRP 59 HD1 0.01 -0.01 -0.07 -0.04 7.22 7.10 1ncvA1 TRP 59 HE1 0.03 0.03 -0.10 -0.04 10.20 10.12 1ncvA1 TRP 59 HE3 -0.09 0.08 -0.42 -0.04 7.59 7.12 1ncvA1 TRP 59 HZ2 -0.20 -0.04 -0.11 -0.04 7.44 7.06 1ncvA1 TRP 59 HZ3 -1.71 0.04 -0.14 -0.04 7.13 5.27 1ncvA1 TRP 59 HH2 -1.33 -0.02 -0.09 -0.04 7.19 5.70 1ncvA1 VAL 60 H -1.16 0.47 -0.26 -0.55 8.24 6.74 1ncvA1 VAL 60 HA -0.11 0.07 0.47 -0.75 4.13 3.81 1ncvA1 VAL 60 HB -0.56 0.17 -0.01 -0.04 2.12 1.67 1ncvA1 VAL 60 HG13 -0.06 -0.01 -0.41 -0.04 0.97 0.46 1ncvA1 VAL 60 HG23 -2.09 -0.04 -0.06 -0.04 0.95 -1.28 1ncvA1 GLN 61 H -0.21 0.33 -0.29 -0.55 8.47 7.75 1ncvA1 GLN 61 HA -0.04 -0.01 0.17 -0.75 4.36 3.72 1ncvA1 GLN 61 HB2 -0.01 0.16 0.16 -0.04 2.15 2.42 1ncvA1 GLN 61 HB3 -0.01 0.04 -0.11 -0.04 2.02 1.90 1ncvA1 GLN 61 HG2 -0.08 0.05 -0.18 -0.04 2.40 2.16 1ncvA1 GLN 61 HG3 -0.05 -0.04 -0.11 -0.04 2.39 2.15 1ncvA1 GLN 61 HE21 -0.12 0.11 -0.60 -0.04 6.97 6.31 1ncvA1 GLN 61 HE22 -0.12 -0.08 -0.17 -0.04 7.69 7.27 1ncvA1 ASP 62 H 0.04 0.69 -0.23 -0.55 8.40 8.35 1ncvA1 ASP 62 HA 0.07 0.02 0.37 -0.75 4.63 4.33 1ncvA1 ASP 62 HB2 0.12 0.21 0.02 -0.04 2.71 3.02 1ncvA1 ASP 62 HB3 0.12 -0.00 -0.01 -0.04 2.70 2.77 1ncvA1 PHE 63 H 0.26 0.44 -0.33 -0.55 8.34 8.15 1ncvA1 PHE 63 HA 0.09 -0.06 0.36 -0.75 4.62 4.26 1ncvA1 PHE 63 HB2 0.46 0.09 0.08 -0.04 3.15 3.74 1ncvA1 PHE 63 HB3 0.12 0.04 0.27 -0.04 3.06 3.45 1ncvA1 PHE 63 HD2 -0.21 -0.02 -0.09 -0.04 7.28 6.92 1ncvA1 PHE 63 HE2 -0.42 0.01 -0.11 -0.04 7.38 6.82 1ncvA1 PHE 63 HZ -0.43 -0.02 -0.11 -0.04 7.32 6.72 1ncvA1 MET 64 H 0.15 0.68 -0.13 -0.55 8.47 8.62 1ncvA1 MET 64 HA -0.28 0.01 0.46 -0.75 4.52 3.95 1ncvA1 MET 64 HB2 -0.03 -0.03 0.05 -0.04 2.15 2.09 1ncvA1 MET 64 HB3 0.01 -0.03 0.08 -0.04 2.03 2.04 1ncvA1 MET 64 HG2 -0.02 -0.12 -0.01 -0.04 2.63 2.45 1ncvA1 MET 64 HG3 0.00 0.20 0.12 -0.04 2.56 2.84 1ncvA1 MET 64 HE3 -0.02 -0.03 -0.05 -0.04 2.10 1.96 1ncvA1 LYS 65 H -0.01 0.57 -0.22 -0.55 8.42 8.21 1ncvA1 LYS 65 HA -0.03 -0.03 0.44 -0.75 4.32 3.95 1ncvA1 LYS 65 HB2 -0.00 0.01 0.13 -0.04 1.87 1.96 1ncvA1 LYS 65 HB3 0.02 0.11 0.25 -0.04 1.79 2.13 1ncvA1 LYS 65 HG2 -0.01 0.00 0.02 -0.04 1.46 1.43 1ncvA1 LYS 65 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.40 1ncvA1 LYS 65 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.56 1ncvA1 LYS 65 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.55 1ncvA1 LYS 65 HE2 -0.00 -0.02 -0.10 -0.04 2.99 2.83 1ncvA1 LYS 65 HE3 0.01 0.14 -0.48 -0.04 2.99 2.61 1ncvA1 HIS 66 H 0.01 0.53 -0.28 -0.55 8.41 8.12 1ncvA1 HIS 66 HA -0.06 0.15 1.03 -0.75 4.63 5.00 1ncvA1 HIS 66 HB2 0.01 -0.03 -0.13 -0.04 3.26 3.07 1ncvA1 HIS 66 HB3 -0.10 0.13 0.12 -0.04 3.20 3.30 1ncvA1 HIS 66 HD2 0.10 -0.03 -0.12 -0.04 6.97 6.87 1ncvA1 HIS 66 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 1ncvA1 LEU 67 H -0.23 0.54 0.10 -0.55 8.37 8.23 1ncvA1 LEU 67 HA -0.22 0.16 0.93 -0.75 4.35 4.47 1ncvA1 LEU 67 HB2 -0.90 -0.05 0.02 -0.04 1.64 0.68 1ncvA1 LEU 67 HB3 -0.99 0.09 0.09 -0.04 1.64 0.79 1ncvA1 LEU 67 HG -1.29 -0.06 -0.05 -0.04 1.64 0.20 1ncvA1 LEU 67 HD13 -0.71 -0.01 -0.05 -0.04 0.93 0.12 1ncvA1 LEU 67 HD23 -0.34 -0.01 0.02 -0.04 0.89 0.52 1ncvA1 ASP 68 H -0.16 0.68 0.15 -0.55 8.40 8.52 1ncvA1 ASP 68 HA -0.03 0.01 0.34 -0.75 4.63 4.20 1ncvA1 ASP 68 HB2 -0.03 -0.03 0.02 -0.04 2.71 2.63 1ncvA1 ASP 68 HB3 -0.05 0.28 0.25 -0.04 2.70 3.13 1ncvA1 LYS 69 H -0.04 0.04 -0.53 -0.55 8.42 7.33 1ncvA1 LYS 69 HA -0.01 -0.05 0.27 -0.75 4.32 3.77 1ncvA1 LYS 69 HB2 -0.02 -0.05 -0.07 -0.04 1.87 1.69 1ncvA1 LYS 69 HB3 -0.03 0.12 -0.34 -0.04 1.79 1.51 1ncvA1 LYS 69 HG2 -0.00 -0.01 -0.09 -0.04 1.46 1.31 1ncvA1 LYS 69 HG3 -0.01 -0.07 0.00 -0.04 1.46 1.34 1ncvA1 LYS 69 HD2 0.04 0.31 0.01 -0.04 1.69 2.00 1ncvA1 LYS 69 HD3 0.01 -0.09 0.00 -0.04 1.68 1.56 1ncvA1 LYS 69 HE2 -0.03 -0.05 0.05 -0.04 2.99 2.93 1ncvA1 LYS 69 HE3 -0.01 -0.09 0.01 -0.04 2.99 2.85 1ncvA1 LYS 70 H -0.04 0.81 -0.16 -0.55 8.42 8.48 1ncvA1 LYS 70 HA -0.00 0.01 0.92 -0.75 4.32 4.49 1ncvA1 LYS 70 HB2 -0.09 0.27 0.24 -0.04 1.87 2.25 1ncvA1 LYS 70 HB3 -0.06 -0.08 0.13 -0.04 1.79 1.74 1ncvA1 LYS 70 HG2 -0.01 0.00 -0.11 -0.04 1.46 1.30 1ncvA1 LYS 70 HG3 -0.02 -0.04 -0.19 -0.04 1.46 1.17 1ncvA1 LYS 70 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 1ncvA1 LYS 70 HD3 -0.05 0.02 0.04 -0.04 1.68 1.64 1ncvA1 LYS 70 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1ncvA1 LYS 70 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 1ncvA1 THR 71 H 0.01 0.22 0.13 -0.55 8.28 8.10 1ncvA1 THR 71 HA 0.02 -0.10 0.33 -0.75 4.39 3.89 1ncvA1 THR 71 HB 0.01 0.04 -0.09 -0.04 4.32 4.25 1ncvA1 THR 71 HG23 -0.00 -0.07 0.12 -0.04 1.22 1.23 1ncvA1 GLN 72 H -0.00 0.04 0.09 -0.55 8.47 8.05 1ncvA1 GLN 72 HA -0.00 0.26 0.78 -0.75 4.36 4.64 1ncvA1 GLN 72 HB2 -0.00 0.01 0.08 -0.04 2.15 2.20 1ncvA1 GLN 72 HB3 -0.00 0.01 0.16 -0.04 2.02 2.15 1ncvA1 GLN 72 HG2 -0.00 0.20 -0.27 -0.04 2.40 2.28 1ncvA1 GLN 72 HG3 0.00 -0.16 -0.30 -0.04 2.39 1.90 1ncvA1 GLN 72 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.86 1ncvA1 GLN 72 HE22 0.00 0.00 -0.02 -0.04 7.69 7.63 1ncvA1 THR 73 H -0.01 0.18 0.15 -0.55 8.28 8.05 1ncvA1 THR 73 HA -0.01 0.13 0.65 -0.75 4.39 4.40 1ncvA1 THR 73 HB -0.01 0.08 -0.10 -0.04 4.32 4.24 1ncvA1 THR 73 HG23 -0.01 0.00 0.07 -0.04 1.22 1.24 1ncvA1 PRO 74 HA -0.01 0.05 0.31 -0.51 4.44 4.28 1ncvA1 PRO 74 HB2 -0.01 0.05 0.08 -0.04 2.28 2.35 1ncvA1 PRO 74 HB3 -0.01 -0.06 0.17 -0.04 2.02 2.08 1ncvA1 PRO 74 HG2 -0.01 0.06 0.08 -0.04 2.03 2.12 1ncvA1 PRO 74 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 1ncvA1 PRO 74 HD2 -0.01 0.12 0.16 -0.04 3.68 3.91 1ncvA1 PRO 74 HD3 -0.01 0.15 0.19 -0.04 3.65 3.94 1ncvA1 LYS 75 H -0.01 0.07 0.12 -0.55 8.42 8.06 1ncvA1 LYS 75 HA -0.00 0.03 0.37 -0.75 4.32 3.97 1ncvA1 LYS 75 HB2 -0.00 -0.01 0.16 -0.04 1.87 1.97 1ncvA1 LYS 75 HB3 -0.00 -0.01 0.04 -0.04 1.79 1.78 1ncvA1 LYS 75 HG2 -0.00 0.00 0.03 -0.04 1.46 1.44 1ncvA1 LYS 75 HG3 -0.00 0.00 -0.00 -0.04 1.46 1.41 1ncvA1 LYS 75 HD2 -0.00 -0.01 -0.08 -0.04 1.69 1.56 1ncvA1 LYS 75 HD3 -0.00 0.02 -0.27 -0.04 1.68 1.39 1ncvA1 LYS 75 HE2 -0.00 -0.00 0.04 -0.04 2.99 2.99 1ncvA1 LYS 75 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1ncvA1 LEU 76 H -0.00 0.13 0.01 -0.55 8.37 7.96 1ncvA1 LEU 76 HA -0.00 0.20 0.67 -0.75 4.35 4.46 1ncvA1 LEU 76 HB2 -0.00 -0.06 -0.15 -0.04 1.64 1.39 1ncvA1 LEU 76 HB3 -0.00 0.00 0.06 -0.04 1.64 1.66 1ncvA1 LEU 76 HG -0.00 -0.02 -0.01 -0.04 1.64 1.57 1ncvA1 LEU 76 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.91 1ncvA1 LEU 76 HD23 -0.00 0.01 0.04 -0.04 0.89 0.89