============================================================================= 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 -0.610 6.050 -3.301 -99.200 -91.000 PHE 15 1.000 -5.864 -0.043 1.285 -99.200 -91.000 TYR 28 0.840 -5.615 -9.351 9.946 -99.200 -91.000 HIS 35 0.900 2.941 -12.234 -7.950 -99.200 -91.000 PHE 43 1.000 -4.787 -4.746 7.846 -99.200 -91.000 TRP 59 1.040 -3.189 1.561 8.524 -99.200 -91.000 TRP6 59 1.020 -4.494 -0.334 8.019 -99.200 -91.000 PHE 63 1.000 -5.164 -5.330 12.721 -99.200 -91.000 HIS 66 0.900 -2.565 -5.636 18.543 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ncvA7 GLN 1 HA 0.02 0.18 0.34 -0.75 4.36 4.14 1ncvA7 GLN 1 HB2 0.03 -0.10 0.07 -0.04 2.15 2.11 1ncvA7 GLN 1 HB3 0.03 -0.01 0.03 -0.04 2.02 2.03 1ncvA7 GLN 1 HG2 0.07 0.02 -0.21 -0.04 2.40 2.23 1ncvA7 GLN 1 HG3 0.06 -0.09 -0.61 -0.04 2.39 1.71 1ncvA7 GLN 1 HE21 0.05 0.06 -0.34 -0.04 6.97 6.70 1ncvA7 GLN 1 HE22 0.03 -0.18 -0.40 -0.04 7.69 7.10 1ncvA7 PRO 2 HA 0.06 -0.09 0.66 -0.51 4.44 4.56 1ncvA7 PRO 2 HB2 0.04 0.04 0.06 -0.04 2.28 2.37 1ncvA7 PRO 2 HB3 0.04 -0.01 0.16 -0.04 2.02 2.17 1ncvA7 PRO 2 HG2 0.03 -0.02 0.10 -0.04 2.03 2.10 1ncvA7 PRO 2 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 1ncvA7 PRO 2 HD2 0.02 0.20 0.20 -0.04 3.68 4.05 1ncvA7 PRO 2 HD3 0.03 0.03 0.14 -0.04 3.65 3.80 1ncvA7 VAL 3 H 0.05 0.01 -0.18 -0.55 8.24 7.57 1ncvA7 VAL 3 HA 0.07 0.07 0.61 -0.75 4.13 4.12 1ncvA7 VAL 3 HB 0.04 -0.03 -0.17 -0.04 2.12 1.93 1ncvA7 VAL 3 HG13 0.03 -0.06 0.08 -0.04 0.97 0.98 1ncvA7 VAL 3 HG23 0.04 -0.02 -0.04 -0.04 0.95 0.90 1ncvA7 GLY 4 HA2 0.05 0.14 0.65 -0.51 4.01 4.34 1ncvA7 GLY 4 HA3 0.04 0.05 0.27 -0.51 4.01 3.86 1ncvA7 ILE 5 H 0.03 0.10 0.15 -0.55 8.25 7.98 1ncvA7 ILE 5 HA 0.01 -0.09 0.42 -0.75 4.18 3.77 1ncvA7 ILE 5 HB 0.02 -0.08 0.12 -0.04 1.89 1.90 1ncvA7 ILE 5 HG12 0.01 0.05 -0.18 -0.04 1.49 1.33 1ncvA7 ILE 5 HG13 0.01 -0.06 0.07 -0.04 1.21 1.19 1ncvA7 ILE 5 HG23 0.01 0.00 -0.14 -0.04 0.93 0.76 1ncvA7 ILE 5 HD13 0.01 -0.02 -0.00 -0.04 0.88 0.83 1ncvA7 ASN 6 HA -0.01 -0.03 0.56 -0.75 4.76 4.53 1ncvA7 ASN 6 HB2 -0.00 -0.01 0.04 -0.04 2.88 2.87 1ncvA7 ASN 6 HB3 -0.01 -0.01 0.13 -0.04 2.79 2.86 1ncvA7 ASN 6 HD21 -0.00 -0.01 0.04 -0.04 7.03 7.01 1ncvA7 ASN 6 HD22 0.00 -0.00 -0.03 -0.04 7.74 7.66 1ncvA7 THR 7 H -0.02 0.51 0.13 -0.55 8.28 8.34 1ncvA7 THR 7 HA -0.04 0.02 0.35 -0.75 4.39 3.95 1ncvA7 THR 7 HB -0.04 -0.03 -0.06 -0.04 4.32 4.15 1ncvA7 THR 7 HG23 -0.02 0.03 0.03 -0.04 1.22 1.22 1ncvA7 SER 8 H -0.04 0.20 -0.11 -0.55 8.46 7.97 1ncvA7 SER 8 HA -0.06 -0.01 0.36 -0.75 4.49 4.03 1ncvA7 SER 8 HB2 -0.05 0.01 -0.03 -0.04 3.95 3.84 1ncvA7 SER 8 HB3 -0.03 -0.01 -0.03 -0.04 3.93 3.82 1ncvA7 THR 9 H -0.27 0.16 0.03 -0.55 8.28 7.65 1ncvA7 THR 9 HA -1.58 0.04 0.33 -0.75 4.39 2.42 1ncvA7 THR 9 HB -1.13 -0.05 0.23 -0.04 4.32 3.34 1ncvA7 THR 9 HG23 -0.29 0.04 0.12 -0.04 1.22 1.05 1ncvA7 THR 10 H -0.22 0.05 -0.26 -0.55 8.28 7.29 1ncvA7 THR 10 HA -0.01 0.20 0.87 -0.75 4.39 4.69 1ncvA7 THR 10 HB -0.06 0.18 0.02 -0.04 4.32 4.42 1ncvA7 THR 10 HG23 -0.00 -0.03 0.01 -0.04 1.22 1.16 1ncvA7 CYS 11 H 0.04 0.12 0.12 -0.55 8.50 8.23 1ncvA7 CYS 11 HA 0.05 0.02 0.37 -0.75 4.58 4.27 1ncvA7 CYS 11 HB2 0.03 0.02 0.16 -0.04 2.97 3.13 1ncvA7 CYS 11 HB3 0.03 -0.03 0.00 -0.04 2.97 2.93 1ncvA7 CYS 12 H 0.07 0.53 0.03 -0.55 8.50 8.58 1ncvA7 CYS 12 HA 0.02 0.04 0.65 -0.75 4.58 4.54 1ncvA7 CYS 12 HB2 0.08 0.19 0.31 -0.04 2.97 3.51 1ncvA7 CYS 12 HB3 0.12 0.27 0.27 -0.04 2.97 3.59 1ncvA7 TYR 13 H 0.11 0.46 -0.74 -0.55 8.29 7.58 1ncvA7 TYR 13 HA 0.01 0.04 0.61 -0.75 4.56 4.47 1ncvA7 TYR 13 HB2 0.01 0.00 -0.15 -0.04 3.06 2.88 1ncvA7 TYR 13 HB3 0.01 -0.04 -0.34 -0.04 2.98 2.57 1ncvA7 TYR 13 HD2 0.01 0.03 -0.06 -0.04 7.15 7.10 1ncvA7 TYR 13 HE2 0.02 0.03 0.05 -0.04 6.85 6.90 1ncvA7 ARG 14 H 0.10 0.46 0.07 -0.55 8.46 8.53 1ncvA7 ARG 14 HA -0.02 0.23 0.72 -0.75 4.34 4.52 1ncvA7 ARG 14 HB2 0.09 -0.02 0.01 -0.04 1.90 1.94 1ncvA7 ARG 14 HB3 0.05 0.08 0.20 -0.04 1.80 2.09 1ncvA7 ARG 14 HG2 0.03 -0.05 0.08 -0.04 1.67 1.69 1ncvA7 ARG 14 HG3 0.01 -0.02 0.19 -0.04 1.67 1.81 1ncvA7 ARG 14 HD2 0.03 0.00 0.04 -0.04 3.22 3.25 1ncvA7 ARG 14 HD3 0.01 -0.06 0.04 -0.04 3.22 3.18 1ncvA7 PHE 15 H -0.07 0.39 -1.30 -0.55 8.34 6.81 1ncvA7 PHE 15 HA 0.00 0.09 0.44 -0.75 4.62 4.39 1ncvA7 PHE 15 HB2 0.05 -0.01 -0.02 -0.04 3.15 3.12 1ncvA7 PHE 15 HB3 0.03 0.08 -0.47 -0.04 3.06 2.67 1ncvA7 PHE 15 HD2 0.17 0.14 -0.09 -0.04 7.28 7.46 1ncvA7 PHE 15 HE2 0.12 0.11 -0.15 -0.04 7.38 7.42 1ncvA7 PHE 15 HZ 0.04 0.15 0.11 -0.04 7.32 7.58 1ncvA7 ILE 16 H 1.58 0.13 -0.02 -0.55 8.25 9.39 1ncvA7 ILE 16 HA 0.42 -0.04 0.44 -0.75 4.18 4.24 1ncvA7 ILE 16 HB 0.14 -0.01 0.04 -0.04 1.89 2.02 1ncvA7 ILE 16 HG12 0.06 -0.05 -0.42 -0.04 1.49 1.03 1ncvA7 ILE 16 HG13 0.01 -0.02 -0.08 -0.04 1.21 1.07 1ncvA7 ILE 16 HG23 -0.04 -0.01 0.03 -0.04 0.93 0.87 1ncvA7 ILE 16 HD13 -0.01 0.06 -0.03 -0.04 0.88 0.86 1ncvA7 ASN 17 H -0.00 0.24 -0.26 -0.55 8.53 7.96 1ncvA7 ASN 17 HA 0.04 0.02 0.36 -0.75 4.76 4.42 1ncvA7 ASN 17 HB2 -0.00 0.10 0.03 -0.04 2.88 2.97 1ncvA7 ASN 17 HB3 -0.18 0.09 0.08 -0.04 2.79 2.74 1ncvA7 ASN 17 HD21 -0.19 0.15 -0.04 -0.04 7.03 6.91 1ncvA7 ASN 17 HD22 -0.07 -0.01 -0.11 -0.04 7.74 7.52 1ncvA7 LYS 18 H -0.01 0.19 0.06 -0.55 8.42 8.11 1ncvA7 LYS 18 HA -0.23 -0.01 0.79 -0.75 4.32 4.12 1ncvA7 LYS 18 HB2 0.12 0.06 -0.19 -0.04 1.87 1.82 1ncvA7 LYS 18 HB3 -0.02 0.03 0.18 -0.04 1.79 1.94 1ncvA7 LYS 18 HG2 -0.03 -0.01 0.14 -0.04 1.46 1.52 1ncvA7 LYS 18 HG3 0.06 -0.10 0.07 -0.04 1.46 1.44 1ncvA7 LYS 18 HD2 0.13 0.01 0.05 -0.04 1.69 1.85 1ncvA7 LYS 18 HD3 0.05 0.02 0.05 -0.04 1.68 1.76 1ncvA7 LYS 18 HE2 0.04 -0.05 0.06 -0.04 2.99 2.99 1ncvA7 LYS 18 HE3 0.07 -0.08 0.08 -0.04 2.99 3.02 1ncvA7 LYS 19 H -1.18 0.24 -0.08 -0.55 8.42 6.84 1ncvA7 LYS 19 HA -0.47 0.13 0.63 -0.75 4.32 3.86 1ncvA7 LYS 19 HB2 -0.38 0.06 -0.06 -0.04 1.87 1.45 1ncvA7 LYS 19 HB3 -0.84 0.01 0.02 -0.04 1.79 0.94 1ncvA7 LYS 19 HG2 -0.30 -0.01 0.03 -0.04 1.46 1.14 1ncvA7 LYS 19 HG3 -0.31 -0.03 0.01 -0.04 1.46 1.09 1ncvA7 LYS 19 HD2 -0.36 -0.03 0.01 -0.04 1.69 1.27 1ncvA7 LYS 19 HD3 -0.26 -0.03 0.03 -0.04 1.68 1.38 1ncvA7 LYS 19 HE2 -0.30 0.17 0.06 -0.04 2.99 2.88 1ncvA7 LYS 19 HE3 -0.34 -0.07 0.01 -0.04 2.99 2.55 1ncvA7 ILE 20 H -0.70 0.09 -0.21 -0.55 8.25 6.89 1ncvA7 ILE 20 HA 0.19 -0.08 0.29 -0.75 4.18 3.83 1ncvA7 ILE 20 HB -0.10 0.02 0.01 -0.04 1.89 1.79 1ncvA7 ILE 20 HG12 0.22 -0.05 0.05 -0.04 1.49 1.67 1ncvA7 ILE 20 HG13 -0.08 -0.02 0.04 -0.04 1.21 1.11 1ncvA7 ILE 20 HG23 0.13 -0.01 -0.00 -0.04 0.93 1.01 1ncvA7 ILE 20 HD13 0.03 0.01 0.00 -0.04 0.88 0.88 1ncvA7 PRO 21 HA 0.15 0.20 0.56 -0.51 4.44 4.84 1ncvA7 PRO 21 HB2 0.14 0.06 0.08 -0.04 2.28 2.51 1ncvA7 PRO 21 HB3 0.20 0.05 -0.29 -0.04 2.02 1.94 1ncvA7 PRO 21 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 1ncvA7 PRO 21 HG3 0.03 0.06 0.04 -0.04 2.03 2.11 1ncvA7 PRO 21 HD2 -0.09 0.11 -0.06 -0.04 3.68 3.61 1ncvA7 PRO 21 HD3 -0.06 0.04 0.06 -0.04 3.65 3.64 1ncvA7 LYS 22 H 0.06 0.11 0.10 -0.55 8.42 8.13 1ncvA7 LYS 22 HA 0.04 0.03 0.30 -0.75 4.32 3.93 1ncvA7 LYS 22 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 1ncvA7 LYS 22 HB3 -0.02 0.04 -0.07 -0.04 1.79 1.70 1ncvA7 LYS 22 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 1ncvA7 LYS 22 HG3 -0.00 -0.01 -0.02 -0.04 1.46 1.39 1ncvA7 LYS 22 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 1ncvA7 LYS 22 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.56 1ncvA7 LYS 22 HE2 -0.02 0.06 -0.61 -0.04 2.99 2.39 1ncvA7 LYS 22 HE3 -0.01 0.06 -0.19 -0.04 2.99 2.81 1ncvA7 GLN 23 H -0.05 0.46 0.44 -0.55 8.47 8.78 1ncvA7 GLN 23 HA -0.04 -0.04 0.46 -0.75 4.36 3.98 1ncvA7 GLN 23 HB2 -0.09 0.07 0.22 -0.04 2.15 2.31 1ncvA7 GLN 23 HB3 -0.05 0.09 0.11 -0.04 2.02 2.13 1ncvA7 GLN 23 HG2 -0.05 -0.08 0.01 -0.04 2.40 2.23 1ncvA7 GLN 23 HG3 -0.06 -0.05 0.01 -0.04 2.39 2.25 1ncvA7 GLN 23 HE21 -0.04 -0.06 -0.06 -0.04 6.97 6.77 1ncvA7 GLN 23 HE22 -0.03 -0.18 -0.19 -0.04 7.69 7.26 1ncvA7 ARG 24 H -0.01 0.11 -0.15 -0.55 8.46 7.85 1ncvA7 ARG 24 HA 0.01 0.05 0.25 -0.75 4.34 3.90 1ncvA7 ARG 24 HB2 -0.01 -0.07 0.01 -0.04 1.90 1.78 1ncvA7 ARG 24 HB3 -0.00 -0.03 0.13 -0.04 1.80 1.86 1ncvA7 ARG 24 HG2 -0.00 -0.06 0.08 -0.04 1.67 1.65 1ncvA7 ARG 24 HG3 0.01 -0.00 0.12 -0.04 1.67 1.75 1ncvA7 ARG 24 HD2 -0.00 -0.08 0.10 -0.04 3.22 3.20 1ncvA7 ARG 24 HD3 -0.00 0.09 0.14 -0.04 3.22 3.40 1ncvA7 LEU 25 H 0.00 0.45 0.22 -0.55 8.37 8.49 1ncvA7 LEU 25 HA -0.04 -0.08 0.39 -0.75 4.35 3.86 1ncvA7 LEU 25 HB2 -0.01 -0.09 -0.94 -0.04 1.64 0.56 1ncvA7 LEU 25 HB3 -0.04 0.01 -0.25 -0.04 1.64 1.32 1ncvA7 LEU 25 HG -0.08 0.19 -0.13 -0.04 1.64 1.58 1ncvA7 LEU 25 HD13 -0.00 -0.01 -0.14 -0.04 0.93 0.73 1ncvA7 LEU 25 HD23 -0.43 -0.05 -0.28 -0.04 0.89 0.09 1ncvA7 GLU 26 H -0.10 0.70 0.29 -0.55 8.60 8.95 1ncvA7 GLU 26 HA -0.03 0.12 0.88 -0.75 4.29 4.50 1ncvA7 GLU 26 HB2 -0.05 0.11 -0.07 -0.04 2.09 2.04 1ncvA7 GLU 26 HB3 -0.04 0.21 -0.06 -0.04 1.99 2.06 1ncvA7 GLU 26 HG2 -0.02 -0.12 -0.40 -0.04 2.34 1.76 1ncvA7 GLU 26 HG3 -0.01 0.08 -0.10 -0.04 2.34 2.26 1ncvA7 SER 27 H -0.15 0.56 0.25 -0.55 8.46 8.57 1ncvA7 SER 27 HA -0.06 0.14 0.76 -0.75 4.49 4.58 1ncvA7 SER 27 HB2 0.02 0.00 0.00 -0.04 3.95 3.93 1ncvA7 SER 27 HB3 -0.01 0.06 -0.21 -0.04 3.93 3.72 1ncvA7 TYR 28 H 0.18 0.25 0.06 -0.55 8.29 8.23 1ncvA7 TYR 28 HA -0.20 0.15 0.53 -0.75 4.56 4.29 1ncvA7 TYR 28 HB2 -0.15 0.04 0.26 -0.04 3.06 3.17 1ncvA7 TYR 28 HB3 -0.41 0.01 -0.03 -0.04 2.98 2.51 1ncvA7 TYR 28 HD2 -0.63 0.00 -0.04 -0.04 7.15 6.44 1ncvA7 TYR 28 HE2 -0.26 0.03 -0.12 -0.04 6.85 6.46 1ncvA7 ARG 29 H -0.06 0.88 0.09 -0.55 8.46 8.81 1ncvA7 ARG 29 HA -0.01 0.13 0.89 -0.75 4.34 4.60 1ncvA7 ARG 29 HB2 -0.02 -0.03 0.08 -0.04 1.90 1.89 1ncvA7 ARG 29 HB3 -0.02 -0.01 0.28 -0.04 1.80 2.01 1ncvA7 ARG 29 HG2 -0.01 0.03 -0.02 -0.04 1.67 1.62 1ncvA7 ARG 29 HG3 -0.01 0.03 0.06 -0.04 1.67 1.70 1ncvA7 ARG 29 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1ncvA7 ARG 29 HD3 -0.00 -0.00 0.01 -0.04 3.22 3.18 1ncvA7 ARG 30 H -0.03 0.38 -0.06 -0.55 8.46 8.20 1ncvA7 ARG 30 HA -0.05 0.18 0.68 -0.75 4.34 4.39 1ncvA7 ARG 30 HB2 -0.06 0.04 -0.05 -0.04 1.90 1.80 1ncvA7 ARG 30 HB3 -0.09 0.38 0.30 -0.04 1.80 2.35 1ncvA7 ARG 30 HG2 -0.20 -0.16 -0.06 -0.04 1.67 1.21 1ncvA7 ARG 30 HG3 -0.07 0.09 -0.07 -0.04 1.67 1.59 1ncvA7 ARG 30 HD2 -0.15 -0.01 0.02 -0.04 3.22 3.04 1ncvA7 ARG 30 HD3 -0.13 -0.05 0.03 -0.04 3.22 3.03 1ncvA7 THR 31 H -0.05 0.67 0.13 -0.55 8.28 8.48 1ncvA7 THR 31 HA -0.04 0.04 0.85 -0.75 4.39 4.49 1ncvA7 THR 31 HB -0.07 -0.16 -0.18 -0.04 4.32 3.88 1ncvA7 THR 31 HG23 -0.06 -0.01 -0.25 -0.04 1.22 0.85 1ncvA7 THR 32 HA -0.04 0.08 0.40 -0.75 4.39 4.07 1ncvA7 THR 32 HB -0.03 -0.07 0.23 -0.04 4.32 4.41 1ncvA7 THR 32 HG23 -0.04 -0.01 0.10 -0.04 1.22 1.23 1ncvA7 SER 33 H -0.04 0.25 -0.01 -0.55 8.46 8.12 1ncvA7 SER 33 HA -0.02 -0.04 0.18 -0.75 4.49 3.86 1ncvA7 SER 33 HB2 -0.01 0.16 0.37 -0.04 3.95 4.43 1ncvA7 SER 33 HB3 -0.03 0.04 0.08 -0.04 3.93 3.98 1ncvA7 SER 34 H -0.05 0.16 0.07 -0.55 8.46 8.09 1ncvA7 SER 34 HA -0.34 0.07 0.26 -0.75 4.49 3.73 1ncvA7 SER 34 HB2 -0.11 -0.27 0.45 -0.04 3.95 3.99 1ncvA7 SER 34 HB3 -0.31 -0.15 0.28 -0.04 3.93 3.72 1ncvA7 HIS 35 H -0.29 0.14 0.09 -0.55 8.41 7.81 1ncvA7 HIS 35 HA 0.01 -0.01 0.54 -0.75 4.63 4.42 1ncvA7 HIS 35 HB2 0.01 0.02 0.18 -0.04 3.26 3.43 1ncvA7 HIS 35 HB3 0.01 0.03 0.08 -0.04 3.20 3.27 1ncvA7 HIS 35 HD2 0.00 0.03 0.03 -0.04 6.97 6.98 1ncvA7 HIS 35 HE1 0.00 0.03 -0.06 -0.04 7.75 7.68 1ncvA7 CYS 36 H 0.06 0.57 0.24 -0.55 8.50 8.83 1ncvA7 CYS 36 HA 0.04 0.07 0.24 -0.75 4.58 4.17 1ncvA7 CYS 36 HB2 0.03 0.01 0.15 -0.04 2.97 3.12 1ncvA7 CYS 36 HB3 0.05 0.30 0.42 -0.04 2.97 3.70 1ncvA7 PRO 37 HA 0.02 0.15 0.54 -0.51 4.44 4.64 1ncvA7 PRO 37 HB2 0.05 0.09 0.03 -0.04 2.28 2.41 1ncvA7 PRO 37 HB3 0.02 0.07 0.02 -0.04 2.02 2.08 1ncvA7 PRO 37 HG2 0.05 -0.18 -0.16 -0.04 2.03 1.70 1ncvA7 PRO 37 HG3 0.04 0.03 -0.51 -0.04 2.03 1.55 1ncvA7 PRO 37 HD2 0.03 0.09 0.11 -0.04 3.68 3.87 1ncvA7 PRO 37 HD3 0.02 0.17 0.05 -0.04 3.65 3.86 1ncvA7 ARG 38 H 0.02 0.71 -0.79 -0.55 8.46 7.85 1ncvA7 ARG 38 HA 0.05 0.16 0.68 -0.75 4.34 4.48 1ncvA7 ARG 38 HB2 0.03 -0.05 -0.37 -0.04 1.90 1.47 1ncvA7 ARG 38 HB3 0.02 0.02 -0.25 -0.04 1.80 1.55 1ncvA7 ARG 38 HG2 0.04 -0.02 -0.17 -0.04 1.67 1.48 1ncvA7 ARG 38 HG3 0.03 0.03 -0.17 -0.04 1.67 1.52 1ncvA7 ARG 38 HD2 0.03 0.03 -0.37 -0.04 3.22 2.87 1ncvA7 ARG 38 HD3 0.06 -0.01 -0.01 -0.04 3.22 3.22 1ncvA7 GLU 39 H -0.02 0.14 -0.04 -0.55 8.60 8.13 1ncvA7 GLU 39 HA 0.01 0.20 0.40 -0.75 4.29 4.14 1ncvA7 GLU 39 HB2 -0.07 0.14 0.16 -0.04 2.09 2.28 1ncvA7 GLU 39 HB3 -0.03 0.08 0.05 -0.04 1.99 2.04 1ncvA7 GLU 39 HG2 -0.01 0.08 -0.24 -0.04 2.34 2.14 1ncvA7 GLU 39 HG3 -0.03 -0.15 -0.10 -0.04 2.34 2.02 1ncvA7 ALA 40 H 0.01 0.11 -0.73 -0.55 8.40 7.25 1ncvA7 ALA 40 HA -0.03 -0.02 0.34 -0.75 4.34 3.88 1ncvA7 ALA 40 HB3 0.02 0.10 -0.32 -0.04 1.41 1.16 1ncvA7 VAL 41 H -0.01 0.15 -0.10 -0.55 8.24 7.73 1ncvA7 VAL 41 HA -0.13 -0.02 0.54 -0.75 4.13 3.77 1ncvA7 VAL 41 HB -0.08 0.22 0.34 -0.04 2.12 2.55 1ncvA7 VAL 41 HG13 -0.85 -0.03 -0.16 -0.04 0.97 -0.11 1ncvA7 VAL 41 HG23 -0.20 0.01 -0.08 -0.04 0.95 0.64 1ncvA7 ILE 42 H -0.06 0.40 -0.27 -0.55 8.25 7.77 1ncvA7 ILE 42 HA 0.13 0.22 0.89 -0.75 4.18 4.67 1ncvA7 ILE 42 HB -0.00 0.05 0.29 -0.04 1.89 2.20 1ncvA7 ILE 42 HG12 0.07 -0.01 -0.12 -0.04 1.49 1.39 1ncvA7 ILE 42 HG13 0.02 0.06 -0.08 -0.04 1.21 1.17 1ncvA7 ILE 42 HG23 0.05 -0.04 -0.23 -0.04 0.93 0.67 1ncvA7 ILE 42 HD13 0.01 -0.03 -0.10 -0.04 0.88 0.72 1ncvA7 PHE 43 H 0.30 0.89 0.14 -0.55 8.34 9.12 1ncvA7 PHE 43 HA -0.43 0.12 0.49 -0.75 4.62 4.05 1ncvA7 PHE 43 HB2 -0.02 0.15 0.31 -0.04 3.15 3.55 1ncvA7 PHE 43 HB3 -0.16 -0.05 0.18 -0.04 3.06 2.99 1ncvA7 PHE 43 HD2 -0.10 0.11 -0.02 -0.04 7.28 7.24 1ncvA7 PHE 43 HE2 -1.35 -0.05 -0.04 -0.04 7.38 5.91 1ncvA7 PHE 43 HZ -0.52 -0.03 -0.04 -0.04 7.32 6.68 1ncvA7 LYS 44 H -0.10 0.79 0.29 -0.55 8.42 8.85 1ncvA7 LYS 44 HA -0.02 0.22 0.40 -0.75 4.32 4.17 1ncvA7 LYS 44 HB2 -0.07 0.17 0.25 -0.04 1.87 2.18 1ncvA7 LYS 44 HB3 -0.05 0.07 0.03 -0.04 1.79 1.80 1ncvA7 LYS 44 HG2 -0.02 0.05 0.04 -0.04 1.46 1.49 1ncvA7 LYS 44 HG3 -0.02 -0.03 0.07 -0.04 1.46 1.44 1ncvA7 LYS 44 HD2 -0.01 -0.18 -0.04 -0.04 1.69 1.41 1ncvA7 LYS 44 HD3 0.00 0.17 -0.16 -0.04 1.68 1.65 1ncvA7 LYS 44 HE2 0.01 -0.03 -0.10 -0.04 2.99 2.83 1ncvA7 LYS 44 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 1ncvA7 THR 45 H -0.02 0.48 0.26 -0.55 8.28 8.44 1ncvA7 THR 45 HA -0.04 0.06 0.56 -0.75 4.39 4.21 1ncvA7 THR 45 HB -0.02 -0.12 -0.01 -0.04 4.32 4.12 1ncvA7 THR 45 HG23 -0.03 0.01 -0.02 -0.04 1.22 1.14 1ncvA7 LYS 46 H -0.02 0.22 -0.00 -0.55 8.42 8.06 1ncvA7 LYS 46 HA -0.01 0.08 0.28 -0.75 4.32 3.92 1ncvA7 LYS 46 HB2 -0.01 0.04 0.09 -0.04 1.87 1.94 1ncvA7 LYS 46 HB3 -0.01 -0.00 -0.10 -0.04 1.79 1.63 1ncvA7 LYS 46 HG2 -0.01 0.02 0.11 -0.04 1.46 1.54 1ncvA7 LYS 46 HG3 -0.01 0.01 0.03 -0.04 1.46 1.46 1ncvA7 LYS 46 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.64 1ncvA7 LYS 46 HD3 -0.01 0.01 0.00 -0.04 1.68 1.65 1ncvA7 LYS 46 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1ncvA7 LYS 46 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1ncvA7 LEU 47 H -0.02 0.02 -0.53 -0.55 8.37 7.30 1ncvA7 LEU 47 HA -0.01 0.01 0.25 -0.75 4.35 3.85 1ncvA7 LEU 47 HB2 -0.01 0.21 0.26 -0.04 1.64 2.07 1ncvA7 LEU 47 HB3 -0.00 0.03 -0.01 -0.04 1.64 1.61 1ncvA7 LEU 47 HG -0.00 0.00 -0.06 -0.04 1.64 1.54 1ncvA7 LEU 47 HD13 -0.01 -0.00 -0.27 -0.04 0.93 0.61 1ncvA7 LEU 47 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.81 1ncvA7 ASP 48 H -0.01 0.43 -0.16 -0.55 8.40 8.12 1ncvA7 ASP 48 HA -0.02 0.06 0.75 -0.75 4.63 4.67 1ncvA7 ASP 48 HB2 -0.01 0.04 -0.10 -0.04 2.71 2.60 1ncvA7 ASP 48 HB3 -0.00 0.01 0.07 -0.04 2.70 2.74 1ncvA7 LYS 49 H -0.02 0.31 0.08 -0.55 8.42 8.24 1ncvA7 LYS 49 HA -0.00 0.18 0.76 -0.75 4.32 4.50 1ncvA7 LYS 49 HB2 -0.02 -0.11 -0.14 -0.04 1.87 1.57 1ncvA7 LYS 49 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.78 1ncvA7 LYS 49 HG2 -0.01 -0.05 -0.12 -0.04 1.46 1.24 1ncvA7 LYS 49 HG3 -0.01 0.02 -0.06 -0.04 1.46 1.38 1ncvA7 LYS 49 HD2 -0.01 -0.05 -0.49 -0.04 1.69 1.10 1ncvA7 LYS 49 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 1ncvA7 LYS 49 HE2 -0.00 -0.07 -0.08 -0.04 2.99 2.79 1ncvA7 LYS 49 HE3 -0.00 0.15 -0.22 -0.04 2.99 2.88 1ncvA7 GLU 50 H -0.01 0.15 0.07 -0.55 8.60 8.27 1ncvA7 GLU 50 HA 0.04 0.10 0.57 -0.75 4.29 4.24 1ncvA7 GLU 50 HB2 0.00 -0.00 0.10 -0.04 2.09 2.15 1ncvA7 GLU 50 HB3 0.01 0.02 0.10 -0.04 1.99 2.08 1ncvA7 GLU 50 HG2 0.03 0.03 -0.10 -0.04 2.34 2.25 1ncvA7 GLU 50 HG3 0.05 0.04 -0.21 -0.04 2.34 2.18 1ncvA7 ILE 51 H 0.06 0.35 -0.06 -0.55 8.25 8.04 1ncvA7 ILE 51 HA -0.18 0.10 0.72 -0.75 4.18 4.06 1ncvA7 ILE 51 HB 0.08 0.17 0.20 -0.04 1.89 2.30 1ncvA7 ILE 51 HG12 -0.05 -0.17 -0.40 -0.04 1.49 0.83 1ncvA7 ILE 51 HG13 -0.09 0.07 -0.04 -0.04 1.21 1.12 1ncvA7 ILE 51 HG23 -0.09 0.01 0.01 -0.04 0.93 0.81 1ncvA7 ILE 51 HD13 -0.17 0.03 -0.04 -0.04 0.88 0.67 1ncvA7 CYS 52 H 0.48 0.25 -0.36 -0.55 8.50 8.33 1ncvA7 CYS 52 HA 0.28 0.33 0.76 -0.75 4.58 5.19 1ncvA7 CYS 52 HB2 0.17 0.22 0.05 -0.04 2.97 3.37 1ncvA7 CYS 52 HB3 0.17 -0.11 -0.13 -0.04 2.97 2.85 1ncvA7 ALA 53 H 0.31 0.76 0.30 -0.55 8.40 9.22 1ncvA7 ALA 53 HA 0.13 0.19 1.04 -0.75 4.34 4.94 1ncvA7 ALA 53 HB3 0.20 0.00 -0.06 -0.04 1.41 1.50 1ncvA7 ASP 54 H 0.05 0.21 0.13 -0.55 8.40 8.25 1ncvA7 ASP 54 HA 0.04 0.06 0.18 -0.75 4.63 4.14 1ncvA7 ASP 54 HB2 0.04 0.21 -0.14 -0.04 2.71 2.79 1ncvA7 ASP 54 HB3 0.06 0.02 0.11 -0.04 2.70 2.85 1ncvA7 PRO 55 HA -0.02 0.12 0.52 -0.51 4.44 4.55 1ncvA7 PRO 55 HB2 0.00 0.02 0.13 -0.04 2.28 2.39 1ncvA7 PRO 55 HB3 0.00 -0.00 0.12 -0.04 2.02 2.10 1ncvA7 PRO 55 HG2 0.02 0.23 0.04 -0.04 2.03 2.29 1ncvA7 PRO 55 HG3 0.02 -0.02 0.04 -0.04 2.03 2.03 1ncvA7 PRO 55 HD2 0.04 0.07 0.06 -0.04 3.68 3.80 1ncvA7 PRO 55 HD3 0.02 0.06 -0.02 -0.04 3.65 3.67 1ncvA7 THR 56 H -0.04 0.64 -1.10 -0.55 8.28 7.23 1ncvA7 THR 56 HA -0.13 -0.05 0.05 -0.75 4.39 3.51 1ncvA7 THR 56 HB -0.16 -0.13 -0.41 -0.04 4.32 3.58 1ncvA7 THR 56 HG23 -0.09 0.03 -0.11 -0.04 1.22 1.02 1ncvA7 GLN 57 H -0.28 -0.01 0.09 -0.55 8.47 7.73 1ncvA7 GLN 57 HA 0.03 0.28 0.60 -0.75 4.36 4.52 1ncvA7 GLN 57 HB2 0.11 0.13 -0.03 -0.04 2.15 2.31 1ncvA7 GLN 57 HB3 0.22 -0.12 0.17 -0.04 2.02 2.25 1ncvA7 GLN 57 HG2 0.31 -0.26 0.06 -0.04 2.40 2.47 1ncvA7 GLN 57 HG3 0.13 0.30 0.21 -0.04 2.39 2.99 1ncvA7 GLN 57 HE21 0.24 0.19 -0.16 -0.04 6.97 7.21 1ncvA7 GLN 57 HE22 0.11 -0.11 -0.20 -0.04 7.69 7.44 1ncvA7 LYS 58 H 0.10 0.32 0.04 -0.55 8.42 8.33 1ncvA7 LYS 58 HA 0.05 0.06 0.36 -0.75 4.32 4.04 1ncvA7 LYS 58 HB2 0.09 0.05 0.11 -0.04 1.87 2.08 1ncvA7 LYS 58 HB3 0.12 0.10 0.18 -0.04 1.79 2.15 1ncvA7 LYS 58 HG2 0.16 0.09 0.03 -0.04 1.46 1.69 1ncvA7 LYS 58 HG3 0.33 -0.28 -0.00 -0.04 1.46 1.47 1ncvA7 LYS 58 HD2 0.15 -0.03 -0.49 -0.04 1.69 1.27 1ncvA7 LYS 58 HD3 0.11 0.03 -0.08 -0.04 1.68 1.71 1ncvA7 LYS 58 HE2 0.13 0.03 -0.05 -0.04 2.99 3.06 1ncvA7 LYS 58 HE3 0.28 -0.07 -0.11 -0.04 2.99 3.06 1ncvA7 TRP 59 H 0.30 0.10 -0.65 -0.55 7.97 7.17 1ncvA7 TRP 59 HA 0.11 0.08 0.51 -0.75 4.62 4.57 1ncvA7 TRP 59 HB2 0.10 0.05 0.05 -0.04 3.23 3.38 1ncvA7 TRP 59 HB3 0.05 -0.02 0.06 -0.04 3.23 3.28 1ncvA7 TRP 59 HD1 0.02 -0.01 -0.00 -0.04 7.22 7.19 1ncvA7 TRP 59 HE1 -0.03 0.87 0.40 -0.04 10.20 11.40 1ncvA7 TRP 59 HE3 0.00 -0.03 -0.16 -0.04 7.59 7.36 1ncvA7 TRP 59 HZ2 -0.12 0.04 -0.15 -0.04 7.44 7.16 1ncvA7 TRP 59 HZ3 -1.61 0.05 -0.06 -0.04 7.13 5.47 1ncvA7 TRP 59 HH2 -0.82 -0.01 -0.10 -0.04 7.19 6.22 1ncvA7 VAL 60 H -1.26 0.27 0.11 -0.55 8.24 6.82 1ncvA7 VAL 60 HA -0.60 0.04 0.38 -0.75 4.13 3.20 1ncvA7 VAL 60 HB -0.47 0.05 0.15 -0.04 2.12 1.82 1ncvA7 VAL 60 HG13 -0.25 0.05 -0.06 -0.04 0.97 0.66 1ncvA7 VAL 60 HG23 -1.33 0.03 0.08 -0.04 0.95 -0.31 1ncvA7 GLN 61 H -0.16 0.51 -0.70 -0.55 8.47 7.57 1ncvA7 GLN 61 HA -0.06 0.05 0.12 -0.75 4.36 3.71 1ncvA7 GLN 61 HB2 0.01 0.15 0.01 -0.04 2.15 2.28 1ncvA7 GLN 61 HB3 0.00 0.02 -0.21 -0.04 2.02 1.79 1ncvA7 GLN 61 HG2 -0.01 -0.03 -0.26 -0.04 2.40 2.06 1ncvA7 GLN 61 HG3 -0.05 -0.04 -0.29 -0.04 2.39 1.97 1ncvA7 GLN 61 HE21 -0.06 0.10 -1.40 -0.04 6.97 5.57 1ncvA7 GLN 61 HE22 -0.04 0.48 -1.56 -0.04 7.69 6.53 1ncvA7 ASP 62 H 0.06 0.53 -0.09 -0.55 8.40 8.34 1ncvA7 ASP 62 HA 0.06 0.03 0.33 -0.75 4.63 4.30 1ncvA7 ASP 62 HB2 0.10 0.12 0.24 -0.04 2.71 3.13 1ncvA7 ASP 62 HB3 0.18 0.03 0.37 -0.04 2.70 3.24 1ncvA7 PHE 63 H 0.26 0.41 -0.09 -0.55 8.34 8.37 1ncvA7 PHE 63 HA 0.04 -0.05 0.36 -0.75 4.62 4.22 1ncvA7 PHE 63 HB2 0.28 0.19 0.08 -0.04 3.15 3.67 1ncvA7 PHE 63 HB3 0.21 0.00 0.07 -0.04 3.06 3.30 1ncvA7 PHE 63 HD2 0.08 0.00 -0.16 -0.04 7.28 7.16 1ncvA7 PHE 63 HE2 -0.02 -0.03 -0.09 -0.04 7.38 7.19 1ncvA7 PHE 63 HZ 0.30 -0.02 -0.10 -0.04 7.32 7.46 1ncvA7 MET 64 H 0.11 0.58 -0.07 -0.55 8.47 8.54 1ncvA7 MET 64 HA -0.10 -0.10 0.53 -0.75 4.52 4.10 1ncvA7 MET 64 HB2 -0.06 0.23 0.25 -0.04 2.15 2.53 1ncvA7 MET 64 HB3 -0.09 -0.05 0.05 -0.04 2.03 1.89 1ncvA7 MET 64 HG2 -0.18 0.06 0.22 -0.04 2.63 2.69 1ncvA7 MET 64 HG3 -0.18 -0.04 0.05 -0.04 2.56 2.34 1ncvA7 MET 64 HE3 -0.77 -0.05 -0.12 -0.04 2.10 1.12 1ncvA7 LYS 65 H 0.02 0.82 -0.17 -0.55 8.42 8.53 1ncvA7 LYS 65 HA -0.01 0.03 0.58 -0.75 4.32 4.16 1ncvA7 LYS 65 HB2 0.01 0.15 -0.05 -0.04 1.87 1.93 1ncvA7 LYS 65 HB3 -0.01 -0.09 0.03 -0.04 1.79 1.68 1ncvA7 LYS 65 HG2 -0.02 -0.04 -0.06 -0.04 1.46 1.29 1ncvA7 LYS 65 HG3 -0.03 -0.10 -0.07 -0.04 1.46 1.21 1ncvA7 LYS 65 HD2 -0.02 -0.07 -0.08 -0.04 1.69 1.47 1ncvA7 LYS 65 HD3 -0.02 -0.06 -0.09 -0.04 1.68 1.48 1ncvA7 LYS 65 HE2 -0.03 -0.00 -0.07 -0.04 2.99 2.85 1ncvA7 LYS 65 HE3 -0.05 0.04 -0.07 -0.04 2.99 2.86 1ncvA7 HIS 66 H 0.08 0.56 -0.14 -0.55 8.41 8.36 1ncvA7 HIS 66 HA -0.07 0.13 0.94 -0.75 4.63 4.89 1ncvA7 HIS 66 HB2 -0.09 0.08 -0.15 -0.04 3.26 3.07 1ncvA7 HIS 66 HB3 -0.20 0.05 0.10 -0.04 3.20 3.11 1ncvA7 HIS 66 HD2 -0.16 -0.07 -0.13 -0.04 6.97 6.57 1ncvA7 HIS 66 HE1 -0.09 -0.03 -0.02 -0.04 7.75 7.57 1ncvA7 LEU 67 H 0.01 0.49 0.04 -0.55 8.37 8.37 1ncvA7 LEU 67 HA -0.06 0.07 0.70 -0.75 4.35 4.31 1ncvA7 LEU 67 HB2 -0.13 -0.06 0.01 -0.04 1.64 1.41 1ncvA7 LEU 67 HB3 -0.11 0.14 0.14 -0.04 1.64 1.77 1ncvA7 LEU 67 HG -1.09 -0.05 -0.06 -0.04 1.64 0.39 1ncvA7 LEU 67 HD13 -0.23 0.00 -0.18 -0.04 0.93 0.48 1ncvA7 LEU 67 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.73 1ncvA7 ASP 68 H -0.07 0.63 0.24 -0.55 8.40 8.65 1ncvA7 ASP 68 HA -0.05 -0.01 0.36 -0.75 4.63 4.17 1ncvA7 ASP 68 HB2 -0.05 0.17 0.22 -0.04 2.71 3.00 1ncvA7 ASP 68 HB3 -0.03 -0.06 0.10 -0.04 2.70 2.67 1ncvA7 LYS 69 H -0.02 0.05 -0.68 -0.55 8.42 7.21 1ncvA7 LYS 69 HA -0.01 -0.05 0.30 -0.75 4.32 3.81 1ncvA7 LYS 69 HB2 -0.01 0.02 -0.22 -0.04 1.87 1.62 1ncvA7 LYS 69 HB3 -0.00 0.16 -0.14 -0.04 1.79 1.76 1ncvA7 LYS 69 HG2 -0.00 -0.05 -0.11 -0.04 1.46 1.26 1ncvA7 LYS 69 HG3 -0.01 -0.06 -0.01 -0.04 1.46 1.34 1ncvA7 LYS 69 HD2 0.01 0.06 -0.04 -0.04 1.69 1.67 1ncvA7 LYS 69 HD3 0.03 0.12 0.05 -0.04 1.68 1.85 1ncvA7 LYS 69 HE2 -0.01 -0.10 0.02 -0.04 2.99 2.86 1ncvA7 LYS 69 HE3 -0.04 -0.07 0.03 -0.04 2.99 2.87 1ncvA7 LYS 70 H -0.01 0.35 -0.27 -0.55 8.42 7.94 1ncvA7 LYS 70 HA 0.00 -0.09 0.33 -0.75 4.32 3.80 1ncvA7 LYS 70 HB2 -0.01 0.18 -0.03 -0.04 1.87 1.97 1ncvA7 LYS 70 HB3 0.01 -0.16 0.09 -0.04 1.79 1.68 1ncvA7 LYS 70 HG2 -0.01 0.25 0.15 -0.04 1.46 1.80 1ncvA7 LYS 70 HG3 -0.01 -0.08 0.04 -0.04 1.46 1.37 1ncvA7 LYS 70 HD2 0.01 -0.01 0.06 -0.04 1.69 1.70 1ncvA7 LYS 70 HD3 0.01 -0.09 0.08 -0.04 1.68 1.64 1ncvA7 LYS 70 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 1ncvA7 LYS 70 HE3 0.01 0.05 0.02 -0.04 2.99 3.03 1ncvA7 THR 71 H 0.01 -0.01 0.13 -0.55 8.28 7.86 1ncvA7 THR 71 HA 0.01 -0.05 0.32 -0.75 4.39 3.91 1ncvA7 THR 71 HB 0.01 -0.02 0.15 -0.04 4.32 4.42 1ncvA7 THR 71 HG23 0.01 0.07 -0.06 -0.04 1.22 1.21 1ncvA7 GLN 72 H 0.01 0.02 0.16 -0.55 8.47 8.11 1ncvA7 GLN 72 HA 0.00 0.18 0.89 -0.75 4.36 4.68 1ncvA7 GLN 72 HB2 0.00 -0.05 0.14 -0.04 2.15 2.21 1ncvA7 GLN 72 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1ncvA7 GLN 72 HG2 0.00 0.07 -0.08 -0.04 2.40 2.35 1ncvA7 GLN 72 HG3 0.00 -0.10 -0.13 -0.04 2.39 2.12 1ncvA7 GLN 72 HE21 0.01 -0.03 0.02 -0.04 6.97 6.92 1ncvA7 GLN 72 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 1ncvA7 THR 73 H 0.00 0.14 0.21 -0.55 8.28 8.08 1ncvA7 THR 73 HA 0.00 0.15 0.88 -0.75 4.39 4.67 1ncvA7 THR 73 HB -0.00 0.02 0.05 -0.04 4.32 4.35 1ncvA7 THR 73 HG23 -0.00 0.03 -0.22 -0.04 1.22 0.98 1ncvA7 PRO 74 HA 0.00 0.05 0.46 -0.51 4.44 4.45 1ncvA7 PRO 74 HB2 0.00 -0.00 0.12 -0.04 2.28 2.35 1ncvA7 PRO 74 HB3 0.00 0.04 0.14 -0.04 2.02 2.17 1ncvA7 PRO 74 HG2 0.00 0.05 -0.01 -0.04 2.03 2.03 1ncvA7 PRO 74 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 1ncvA7 PRO 74 HD2 0.00 0.16 0.27 -0.04 3.68 4.07 1ncvA7 PRO 74 HD3 0.00 0.11 0.15 -0.04 3.65 3.87 1ncvA7 LYS 75 H 0.00 0.10 0.07 -0.55 8.42 8.04 1ncvA7 LYS 75 HA -0.00 0.03 0.39 -0.75 4.32 3.98 1ncvA7 LYS 75 HB2 -0.00 0.09 0.08 -0.04 1.87 2.00 1ncvA7 LYS 75 HB3 -0.00 0.06 0.40 -0.04 1.79 2.21 1ncvA7 LYS 75 HG2 -0.00 -0.07 -0.15 -0.04 1.46 1.19 1ncvA7 LYS 75 HG3 -0.00 -0.03 0.00 -0.04 1.46 1.39 1ncvA7 LYS 75 HD2 -0.00 0.11 0.05 -0.04 1.69 1.80 1ncvA7 LYS 75 HD3 -0.00 0.00 0.05 -0.04 1.68 1.69 1ncvA7 LYS 75 HE2 -0.00 0.03 0.01 -0.04 2.99 2.99 1ncvA7 LYS 75 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.90 1ncvA7 LEU 76 H 0.00 0.26 -0.13 -0.55 8.37 7.96 1ncvA7 LEU 76 HA 0.00 0.04 0.12 -0.75 4.35 3.76 1ncvA7 LEU 76 HB2 0.00 0.09 0.29 -0.04 1.64 1.99 1ncvA7 LEU 76 HB3 -0.00 0.06 0.18 -0.04 1.64 1.84 1ncvA7 LEU 76 HG 0.00 0.00 0.06 -0.04 1.64 1.67 1ncvA7 LEU 76 HD13 0.00 -0.00 0.03 -0.04 0.93 0.91 1ncvA7 LEU 76 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87