============================================================================= 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 -8.809 -2.321 -4.879 -99.200 -91.000 PHE 15 1.000 0.217 3.779 0.232 -99.200 -91.000 TYR 28 0.840 -2.049 -8.828 7.462 -99.200 -91.000 HIS 35 0.900 1.217 -7.595 -6.062 -99.200 -91.000 PHE 43 1.000 -3.686 -5.217 7.510 -99.200 -91.000 TRP 59 1.040 0.010 0.428 9.188 -99.200 -91.000 TRP6 59 1.020 -1.549 -0.967 8.129 -99.200 -91.000 PHE 63 1.000 -3.710 -5.516 12.091 -99.200 -91.000 HIS 66 0.900 -2.589 -5.445 16.226 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ncvA2 GLN 1 HA -0.01 -0.06 0.16 -0.75 4.36 3.70 1ncvA2 GLN 1 HB2 -0.00 -0.01 -0.01 -0.04 2.15 2.09 1ncvA2 GLN 1 HB3 -0.01 0.01 -0.03 -0.04 2.02 1.95 1ncvA2 GLN 1 HG2 -0.00 -0.02 0.02 -0.04 2.40 2.36 1ncvA2 GLN 1 HG3 -0.00 -0.01 0.00 -0.04 2.39 2.35 1ncvA2 GLN 1 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 1ncvA2 GLN 1 HE22 0.00 -0.02 0.00 -0.04 7.69 7.63 1ncvA2 PRO 2 HA -0.04 0.19 0.77 -0.51 4.44 4.85 1ncvA2 PRO 2 HB2 -0.06 0.06 -0.33 -0.04 2.28 1.91 1ncvA2 PRO 2 HB3 -0.03 0.05 -0.28 -0.04 2.02 1.73 1ncvA2 PRO 2 HG2 -0.08 0.07 0.12 -0.04 2.03 2.10 1ncvA2 PRO 2 HG3 -0.03 0.00 0.04 -0.04 2.03 2.01 1ncvA2 PRO 2 HD2 -0.04 0.11 -0.07 -0.04 3.68 3.65 1ncvA2 PRO 2 HD3 -0.02 0.09 0.10 -0.04 3.65 3.78 1ncvA2 VAL 3 H -0.21 0.48 0.21 -0.55 8.24 8.17 1ncvA2 VAL 3 HA -0.77 0.07 0.38 -0.75 4.13 3.04 1ncvA2 VAL 3 HB -0.29 0.10 0.19 -0.04 2.12 2.08 1ncvA2 VAL 3 HG13 -0.05 -0.02 -0.07 -0.04 0.97 0.78 1ncvA2 VAL 3 HG23 -0.01 -0.00 0.08 -0.04 0.95 0.97 1ncvA2 GLY 4 H -0.05 -0.01 -0.01 -0.55 8.43 7.81 1ncvA2 GLY 4 HA2 0.10 -0.08 0.29 -0.51 4.01 3.81 1ncvA2 GLY 4 HA3 0.06 0.11 0.79 -0.51 4.01 4.46 1ncvA2 ILE 5 H 0.01 0.28 -0.11 -0.55 8.25 7.88 1ncvA2 ILE 5 HA 0.01 -0.10 0.30 -0.75 4.18 3.65 1ncvA2 ILE 5 HB 0.01 -0.07 -0.05 -0.04 1.89 1.74 1ncvA2 ILE 5 HG12 0.02 -0.02 -0.15 -0.04 1.49 1.30 1ncvA2 ILE 5 HG13 0.01 0.07 -0.03 -0.04 1.21 1.21 1ncvA2 ILE 5 HG23 -0.00 0.10 -0.13 -0.04 0.93 0.86 1ncvA2 ILE 5 HD13 0.01 -0.02 -0.21 -0.04 0.88 0.62 1ncvA2 ASN 6 HA 0.02 0.16 0.85 -0.75 4.76 5.03 1ncvA2 ASN 6 HB2 0.03 -0.06 0.04 -0.04 2.88 2.85 1ncvA2 ASN 6 HB3 0.02 0.01 0.00 -0.04 2.79 2.77 1ncvA2 ASN 6 HD21 0.01 0.44 -0.65 -0.04 7.03 6.78 1ncvA2 ASN 6 HD22 0.01 -0.00 -0.16 -0.04 7.74 7.55 1ncvA2 THR 7 H 0.05 0.29 0.06 -0.55 8.28 8.13 1ncvA2 THR 7 HA 0.03 0.09 0.68 -0.75 4.39 4.44 1ncvA2 THR 7 HB 0.06 0.15 0.22 -0.04 4.32 4.71 1ncvA2 THR 7 HG23 0.04 -0.05 -0.04 -0.04 1.22 1.14 1ncvA2 SER 8 H 0.04 0.24 -0.28 -0.55 8.46 7.91 1ncvA2 SER 8 HA 0.05 0.01 0.21 -0.75 4.49 4.00 1ncvA2 SER 8 HB2 0.03 -0.00 0.07 -0.04 3.95 4.01 1ncvA2 SER 8 HB3 0.03 -0.00 0.06 -0.04 3.93 3.98 1ncvA2 THR 9 H 0.09 0.06 -0.22 -0.55 8.28 7.66 1ncvA2 THR 9 HA 0.21 -0.10 0.25 -0.75 4.39 4.00 1ncvA2 THR 9 HB 0.15 -0.13 -0.03 -0.04 4.32 4.26 1ncvA2 THR 9 HG23 0.09 -0.01 -0.20 -0.04 1.22 1.05 1ncvA2 THR 10 HA 0.28 0.02 0.77 -0.75 4.39 4.71 1ncvA2 THR 10 HB 0.14 -0.21 -0.08 -0.04 4.32 4.13 1ncvA2 THR 10 HG23 -0.03 0.03 -0.14 -0.04 1.22 1.03 1ncvA2 CYS 11 H 0.19 0.03 0.04 -0.55 8.50 8.21 1ncvA2 CYS 11 HA 0.21 0.22 0.83 -0.75 4.58 5.09 1ncvA2 CYS 11 HB2 0.13 0.12 -0.06 -0.04 2.97 3.12 1ncvA2 CYS 11 HB3 0.14 -0.09 0.19 -0.04 2.97 3.18 1ncvA2 CYS 12 H 0.23 0.43 -0.04 -0.55 8.50 8.57 1ncvA2 CYS 12 HA 0.16 0.10 0.24 -0.75 4.58 4.32 1ncvA2 CYS 12 HB2 -0.23 0.15 0.48 -0.04 2.97 3.33 1ncvA2 CYS 12 HB3 0.05 -0.09 -0.12 -0.04 2.97 2.77 1ncvA2 TYR 13 H 0.15 0.13 -0.01 -0.55 8.29 8.02 1ncvA2 TYR 13 HA 0.02 0.23 0.85 -0.75 4.56 4.91 1ncvA2 TYR 13 HB2 0.03 0.02 -0.09 -0.04 3.06 2.97 1ncvA2 TYR 13 HB3 0.02 -0.00 0.09 -0.04 2.98 3.05 1ncvA2 TYR 13 HD2 0.01 0.00 0.00 -0.04 7.15 7.13 1ncvA2 TYR 13 HE2 -0.00 0.01 -0.00 -0.04 6.85 6.81 1ncvA2 ARG 14 H -0.02 0.11 -0.16 -0.55 8.46 7.85 1ncvA2 ARG 14 HA -0.14 -0.04 0.42 -0.75 4.34 3.83 1ncvA2 ARG 14 HB2 -0.32 0.04 0.51 -0.04 1.90 2.08 1ncvA2 ARG 14 HB3 -0.26 0.07 0.32 -0.04 1.80 1.88 1ncvA2 ARG 14 HG2 -0.30 -0.01 -0.03 -0.04 1.67 1.29 1ncvA2 ARG 14 HG3 -0.61 -0.16 -0.60 -0.04 1.67 0.26 1ncvA2 ARG 14 HD2 -0.34 0.01 0.11 -0.04 3.22 2.95 1ncvA2 ARG 14 HD3 -0.43 -0.07 0.01 -0.04 3.22 2.69 1ncvA2 PHE 15 H 0.07 -0.11 -0.09 -0.55 8.34 7.66 1ncvA2 PHE 15 HA 0.12 -0.00 -0.01 -0.75 4.62 3.98 1ncvA2 PHE 15 HB2 0.14 0.18 -0.05 -0.04 3.15 3.39 1ncvA2 PHE 15 HB3 0.08 -0.27 -0.22 -0.04 3.06 2.61 1ncvA2 PHE 15 HD2 0.03 -0.00 -0.54 -0.04 7.28 6.73 1ncvA2 PHE 15 HE2 0.01 0.10 -0.20 -0.04 7.38 7.25 1ncvA2 PHE 15 HZ 0.01 0.01 -0.09 -0.04 7.32 7.21 1ncvA2 ILE 16 H 0.50 -0.05 0.23 -0.55 8.25 8.38 1ncvA2 ILE 16 HA 0.30 0.03 0.67 -0.75 4.18 4.42 1ncvA2 ILE 16 HB 0.12 -0.02 0.09 -0.04 1.89 2.04 1ncvA2 ILE 16 HG12 -0.03 0.11 -0.39 -0.04 1.49 1.14 1ncvA2 ILE 16 HG13 -0.24 -0.11 -0.06 -0.04 1.21 0.76 1ncvA2 ILE 16 HG23 -1.75 -0.01 -0.06 -0.04 0.93 -0.93 1ncvA2 ILE 16 HD13 -0.21 0.02 0.10 -0.04 0.88 0.75 1ncvA2 ASN 17 H 0.68 0.62 0.15 -0.55 8.53 9.43 1ncvA2 ASN 17 HA 0.32 -0.24 0.41 -0.75 4.76 4.49 1ncvA2 ASN 17 HB2 -0.01 -0.06 0.07 -0.04 2.88 2.84 1ncvA2 ASN 17 HB3 0.06 -0.04 -0.09 -0.04 2.79 2.67 1ncvA2 ASN 17 HD21 0.22 -0.08 -0.44 -0.04 7.03 6.69 1ncvA2 ASN 17 HD22 0.35 0.04 -0.26 -0.04 7.74 7.83 1ncvA2 LYS 18 HA -0.05 -0.17 0.34 -0.75 4.32 3.69 1ncvA2 LYS 18 HB2 -0.05 -0.01 0.17 -0.04 1.87 1.93 1ncvA2 LYS 18 HB3 -0.05 -0.05 0.18 -0.04 1.79 1.83 1ncvA2 LYS 18 HG2 -0.14 -0.00 0.13 -0.04 1.46 1.40 1ncvA2 LYS 18 HG3 -0.09 -0.03 0.03 -0.04 1.46 1.33 1ncvA2 LYS 18 HD2 -0.21 -0.15 -0.29 -0.04 1.69 1.01 1ncvA2 LYS 18 HD3 -0.41 0.37 -0.73 -0.04 1.68 0.87 1ncvA2 LYS 18 HE2 -0.17 -0.04 -0.10 -0.04 2.99 2.64 1ncvA2 LYS 18 HE3 -0.11 -0.08 -0.06 -0.04 2.99 2.69 1ncvA2 LYS 19 H -0.28 0.06 -0.04 -0.55 8.42 7.60 1ncvA2 LYS 19 HA -0.29 0.12 0.34 -0.75 4.32 3.74 1ncvA2 LYS 19 HB2 0.53 0.06 0.05 -0.04 1.87 2.46 1ncvA2 LYS 19 HB3 0.21 -0.13 0.01 -0.04 1.79 1.85 1ncvA2 LYS 19 HG2 0.07 -0.04 -0.24 -0.04 1.46 1.21 1ncvA2 LYS 19 HG3 0.26 0.03 -0.14 -0.04 1.46 1.57 1ncvA2 LYS 19 HD2 0.46 0.13 -0.04 -0.04 1.69 2.19 1ncvA2 LYS 19 HD3 0.03 -0.08 0.01 -0.04 1.68 1.59 1ncvA2 LYS 19 HE2 -0.42 -0.05 -0.06 -0.04 2.99 2.42 1ncvA2 LYS 19 HE3 -0.62 -0.03 -0.08 -0.04 2.99 2.22 1ncvA2 ILE 20 H -0.03 0.06 -0.21 -0.55 8.25 7.52 1ncvA2 ILE 20 HA -0.00 -0.08 0.36 -0.75 4.18 3.70 1ncvA2 ILE 20 HB -0.06 0.22 0.11 -0.04 1.89 2.11 1ncvA2 ILE 20 HG12 -0.03 0.10 -0.06 -0.04 1.49 1.47 1ncvA2 ILE 20 HG13 -0.03 -0.02 0.04 -0.04 1.21 1.16 1ncvA2 ILE 20 HG23 -0.02 -0.03 -0.06 -0.04 0.93 0.78 1ncvA2 ILE 20 HD13 0.01 -0.03 0.03 -0.04 0.88 0.84 1ncvA2 PRO 21 HA -0.02 0.04 0.75 -0.51 4.44 4.70 1ncvA2 PRO 21 HB2 -0.05 0.06 0.22 -0.04 2.28 2.47 1ncvA2 PRO 21 HB3 -0.03 -0.03 0.14 -0.04 2.02 2.06 1ncvA2 PRO 21 HG2 -0.06 0.03 0.05 -0.04 2.03 2.01 1ncvA2 PRO 21 HG3 -0.04 -0.03 -0.04 -0.04 2.03 1.87 1ncvA2 PRO 21 HD2 -0.09 0.22 0.02 -0.04 3.68 3.78 1ncvA2 PRO 21 HD3 -0.08 0.09 0.01 -0.04 3.65 3.63 1ncvA2 LYS 22 H 0.01 0.40 -0.31 -0.55 8.42 7.96 1ncvA2 LYS 22 HA 0.02 0.22 0.87 -0.75 4.32 4.67 1ncvA2 LYS 22 HB2 0.04 0.23 -0.48 -0.04 1.87 1.62 1ncvA2 LYS 22 HB3 0.08 -0.18 -0.04 -0.04 1.79 1.61 1ncvA2 LYS 22 HG2 0.33 -0.08 -0.15 -0.04 1.46 1.52 1ncvA2 LYS 22 HG3 0.21 -0.04 -0.28 -0.04 1.46 1.31 1ncvA2 LYS 22 HD2 0.06 -0.01 -0.07 -0.04 1.69 1.63 1ncvA2 LYS 22 HD3 0.08 -0.07 -0.09 -0.04 1.68 1.56 1ncvA2 LYS 22 HE2 -0.14 -0.07 -0.05 -0.04 2.99 2.69 1ncvA2 LYS 22 HE3 -0.01 -0.04 0.06 -0.04 2.99 2.96 1ncvA2 GLN 23 H 0.06 0.08 0.08 -0.55 8.47 8.13 1ncvA2 GLN 23 HA 0.07 -0.01 0.30 -0.75 4.36 3.96 1ncvA2 GLN 23 HB2 0.03 0.04 -0.02 -0.04 2.15 2.16 1ncvA2 GLN 23 HB3 0.03 0.01 0.15 -0.04 2.02 2.17 1ncvA2 GLN 23 HG2 0.02 0.01 0.06 -0.04 2.40 2.45 1ncvA2 GLN 23 HG3 0.03 0.00 0.09 -0.04 2.39 2.48 1ncvA2 GLN 23 HE21 0.01 -0.05 0.09 -0.04 6.97 6.98 1ncvA2 GLN 23 HE22 0.01 0.58 0.32 -0.04 7.69 8.56 1ncvA2 ARG 24 H 0.13 0.04 -0.08 -0.55 8.46 7.99 1ncvA2 ARG 24 HA 0.10 -0.04 0.34 -0.75 4.34 3.98 1ncvA2 ARG 24 HB2 0.05 -0.04 0.17 -0.04 1.90 2.05 1ncvA2 ARG 24 HB3 0.05 0.08 0.36 -0.04 1.80 2.25 1ncvA2 ARG 24 HG2 0.04 0.10 -0.27 -0.04 1.67 1.50 1ncvA2 ARG 24 HG3 0.04 -0.22 -0.22 -0.04 1.67 1.24 1ncvA2 ARG 24 HD2 0.02 -0.06 -0.08 -0.04 3.22 3.06 1ncvA2 ARG 24 HD3 0.03 -0.03 0.02 -0.04 3.22 3.19 1ncvA2 LEU 25 H 0.09 0.13 0.15 -0.55 8.37 8.20 1ncvA2 LEU 25 HA 0.06 0.15 0.99 -0.75 4.35 4.79 1ncvA2 LEU 25 HB2 0.20 -0.07 -0.40 -0.04 1.64 1.32 1ncvA2 LEU 25 HB3 0.11 -0.03 0.06 -0.04 1.64 1.74 1ncvA2 LEU 25 HG -0.00 0.10 0.30 -0.04 1.64 2.00 1ncvA2 LEU 25 HD13 0.04 -0.03 -0.01 -0.04 0.93 0.88 1ncvA2 LEU 25 HD23 -0.18 -0.03 -0.05 -0.04 0.89 0.58 1ncvA2 GLU 26 H 0.03 0.72 0.17 -0.55 8.60 8.97 1ncvA2 GLU 26 HA 0.03 -0.04 0.43 -0.75 4.29 3.96 1ncvA2 GLU 26 HB2 0.03 -0.12 -0.82 -0.04 2.09 1.14 1ncvA2 GLU 26 HB3 0.03 -0.08 -0.41 -0.04 1.99 1.49 1ncvA2 GLU 26 HG2 0.02 -0.07 0.04 -0.04 2.34 2.29 1ncvA2 GLU 26 HG3 0.02 -0.03 0.12 -0.04 2.34 2.42 1ncvA2 SER 27 HA -0.00 0.09 0.48 -0.75 4.49 4.30 1ncvA2 SER 27 HB2 0.02 -0.04 -0.01 -0.04 3.95 3.87 1ncvA2 SER 27 HB3 0.02 0.06 -0.16 -0.04 3.93 3.81 1ncvA2 TYR 28 H 0.06 0.10 0.15 -0.55 8.29 8.05 1ncvA2 TYR 28 HA -0.14 0.31 1.16 -0.75 4.56 5.14 1ncvA2 TYR 28 HB2 -0.19 -0.07 0.13 -0.04 3.06 2.90 1ncvA2 TYR 28 HB3 -0.24 0.08 0.01 -0.04 2.98 2.79 1ncvA2 TYR 28 HD2 -0.48 0.09 -0.20 -0.04 7.15 6.52 1ncvA2 TYR 28 HE2 -1.08 0.00 -0.17 -0.04 6.85 5.55 1ncvA2 ARG 29 H 0.08 0.81 0.21 -0.55 8.46 9.00 1ncvA2 ARG 29 HA 0.01 0.14 0.97 -0.75 4.34 4.70 1ncvA2 ARG 29 HB2 0.04 0.06 -0.11 -0.04 1.90 1.84 1ncvA2 ARG 29 HB3 0.05 -0.01 0.09 -0.04 1.80 1.89 1ncvA2 ARG 29 HG2 0.03 -0.06 -0.01 -0.04 1.67 1.58 1ncvA2 ARG 29 HG3 0.02 0.03 0.02 -0.04 1.67 1.70 1ncvA2 ARG 29 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 1ncvA2 ARG 29 HD3 0.03 0.03 -0.03 -0.04 3.22 3.21 1ncvA2 ARG 30 H -0.06 0.21 0.11 -0.55 8.46 8.17 1ncvA2 ARG 30 HA -0.08 -0.07 1.09 -0.75 4.34 4.53 1ncvA2 ARG 30 HB2 -0.15 0.01 0.09 -0.04 1.90 1.81 1ncvA2 ARG 30 HB3 -0.17 0.30 0.29 -0.04 1.80 2.18 1ncvA2 ARG 30 HG2 -0.24 -0.12 -0.11 -0.04 1.67 1.16 1ncvA2 ARG 30 HG3 -0.22 -0.02 -0.27 -0.04 1.67 1.12 1ncvA2 ARG 30 HD2 -0.91 0.00 -0.09 -0.04 3.22 2.18 1ncvA2 ARG 30 HD3 -2.39 0.01 -0.11 -0.04 3.22 0.69 1ncvA2 THR 31 H -0.10 0.62 0.25 -0.55 8.28 8.50 1ncvA2 THR 31 HA -0.03 0.17 0.83 -0.75 4.39 4.61 1ncvA2 THR 31 HB 0.02 0.15 0.04 -0.04 4.32 4.49 1ncvA2 THR 31 HG23 -0.05 0.07 -0.00 -0.04 1.22 1.20 1ncvA2 THR 32 H 0.08 0.12 0.06 -0.55 8.28 7.99 1ncvA2 THR 32 HA 0.18 -0.00 0.29 -0.75 4.39 4.10 1ncvA2 THR 32 HB 0.17 -0.04 0.13 -0.04 4.32 4.53 1ncvA2 THR 32 HG23 0.07 0.03 -0.09 -0.04 1.22 1.19 1ncvA2 SER 33 H 0.03 0.29 -0.04 -0.55 8.46 8.20 1ncvA2 SER 33 HA 0.01 0.04 0.25 -0.75 4.49 4.04 1ncvA2 SER 33 HB2 0.01 -0.01 0.01 -0.04 3.95 3.92 1ncvA2 SER 33 HB3 0.01 0.09 0.03 -0.04 3.93 4.03 1ncvA2 SER 34 H 0.03 0.02 -0.52 -0.55 8.46 7.44 1ncvA2 SER 34 HA 0.02 -0.05 0.16 -0.75 4.49 3.87 1ncvA2 SER 34 HB2 0.02 0.18 0.19 -0.04 3.95 4.29 1ncvA2 SER 34 HB3 0.02 -0.02 -0.17 -0.04 3.93 3.72 1ncvA2 HIS 35 H 0.04 0.43 -0.16 -0.55 8.41 8.18 1ncvA2 HIS 35 HA 0.01 0.12 0.32 -0.75 4.63 4.33 1ncvA2 HIS 35 HB2 0.00 -0.25 0.59 -0.04 3.26 3.57 1ncvA2 HIS 35 HB3 0.01 0.09 0.20 -0.04 3.20 3.46 1ncvA2 HIS 35 HD2 0.03 0.09 -0.05 -0.04 6.97 7.01 1ncvA2 HIS 35 HE1 0.04 0.03 -0.05 -0.04 7.75 7.73 1ncvA2 CYS 36 H -0.97 -0.02 0.07 -0.55 8.50 7.03 1ncvA2 CYS 36 HA -0.04 0.05 0.38 -0.75 4.58 4.22 1ncvA2 CYS 36 HB2 -0.02 0.06 0.07 -0.04 2.97 3.04 1ncvA2 CYS 36 HB3 -0.06 -0.10 0.16 -0.04 2.97 2.93 1ncvA2 PRO 37 HA -0.01 0.22 0.33 -0.51 4.44 4.48 1ncvA2 PRO 37 HB2 -0.00 -0.00 0.17 -0.04 2.28 2.40 1ncvA2 PRO 37 HB3 -0.01 0.08 0.00 -0.04 2.02 2.05 1ncvA2 PRO 37 HG2 0.01 0.05 -0.09 -0.04 2.03 1.95 1ncvA2 PRO 37 HG3 0.01 0.05 -0.02 -0.04 2.03 2.03 1ncvA2 PRO 37 HD2 0.03 0.05 0.11 -0.04 3.68 3.82 1ncvA2 PRO 37 HD3 0.01 0.08 0.03 -0.04 3.65 3.73 1ncvA2 ARG 38 H 0.02 0.11 0.00 -0.55 8.46 8.04 1ncvA2 ARG 38 HA 0.01 0.13 0.55 -0.75 4.34 4.28 1ncvA2 ARG 38 HB2 0.03 -0.02 -0.03 -0.04 1.90 1.84 1ncvA2 ARG 38 HB3 0.02 -0.03 0.12 -0.04 1.80 1.87 1ncvA2 ARG 38 HG2 0.02 -0.07 -0.23 -0.04 1.67 1.34 1ncvA2 ARG 38 HG3 0.01 0.04 -0.06 -0.04 1.67 1.63 1ncvA2 ARG 38 HD2 0.01 0.30 -0.22 -0.04 3.22 3.26 1ncvA2 ARG 38 HD3 0.01 -0.01 -0.10 -0.04 3.22 3.08 1ncvA2 GLU 39 H 0.02 0.14 0.09 -0.55 8.60 8.30 1ncvA2 GLU 39 HA 0.09 0.30 0.67 -0.75 4.29 4.59 1ncvA2 GLU 39 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.06 1ncvA2 GLU 39 HB3 0.00 0.08 0.13 -0.04 1.99 2.16 1ncvA2 GLU 39 HG2 0.03 0.04 -0.61 -0.04 2.34 1.76 1ncvA2 GLU 39 HG3 0.01 -0.13 -0.39 -0.04 2.34 1.79 1ncvA2 ALA 40 H 0.03 0.27 0.30 -0.55 8.40 8.45 1ncvA2 ALA 40 HA -0.04 0.23 0.86 -0.75 4.34 4.63 1ncvA2 ALA 40 HB3 -0.22 -0.01 0.14 -0.04 1.41 1.27 1ncvA2 VAL 41 H -0.04 0.12 0.07 -0.55 8.24 7.84 1ncvA2 VAL 41 HA -0.10 0.13 1.10 -0.75 4.13 4.51 1ncvA2 VAL 41 HB 0.01 0.01 0.08 -0.04 2.12 2.18 1ncvA2 VAL 41 HG13 -0.14 0.02 -0.40 -0.04 0.97 0.41 1ncvA2 VAL 41 HG23 -0.27 -0.01 -0.28 -0.04 0.95 0.35 1ncvA2 ILE 42 H 0.01 0.62 0.23 -0.55 8.25 8.55 1ncvA2 ILE 42 HA 0.20 0.33 1.31 -0.75 4.18 5.27 1ncvA2 ILE 42 HB 0.07 0.19 0.25 -0.04 1.89 2.36 1ncvA2 ILE 42 HG12 0.12 0.16 -0.18 -0.04 1.49 1.55 1ncvA2 ILE 42 HG13 0.07 -0.26 -0.26 -0.04 1.21 0.73 1ncvA2 ILE 42 HG23 0.11 0.01 -0.08 -0.04 0.93 0.93 1ncvA2 ILE 42 HD13 0.15 -0.04 -0.08 -0.04 0.88 0.88 1ncvA2 PHE 43 H 0.30 0.79 0.39 -0.55 8.34 9.27 1ncvA2 PHE 43 HA -0.03 0.18 0.84 -0.75 4.62 4.85 1ncvA2 PHE 43 HB2 -0.10 -0.00 -0.12 -0.04 3.15 2.89 1ncvA2 PHE 43 HB3 0.01 0.01 0.07 -0.04 3.06 3.11 1ncvA2 PHE 43 HD2 -0.30 0.03 -0.22 -0.04 7.28 6.75 1ncvA2 PHE 43 HE2 -1.64 -0.02 -0.09 -0.04 7.38 5.58 1ncvA2 PHE 43 HZ -0.52 -0.06 -0.02 -0.04 7.32 6.68 1ncvA2 LYS 44 H 0.05 0.60 0.28 -0.55 8.42 8.80 1ncvA2 LYS 44 HA 0.05 0.18 0.84 -0.75 4.32 4.64 1ncvA2 LYS 44 HB2 0.06 -0.07 -0.27 -0.04 1.87 1.55 1ncvA2 LYS 44 HB3 0.04 0.17 -0.25 -0.04 1.79 1.71 1ncvA2 LYS 44 HG2 0.04 0.00 -0.05 -0.04 1.46 1.41 1ncvA2 LYS 44 HG3 0.03 -0.03 -0.06 -0.04 1.46 1.35 1ncvA2 LYS 44 HD2 0.04 -0.03 0.02 -0.04 1.69 1.68 1ncvA2 LYS 44 HD3 0.03 -0.04 0.00 -0.04 1.68 1.63 1ncvA2 LYS 44 HE2 0.03 0.12 0.23 -0.04 2.99 3.33 1ncvA2 LYS 44 HE3 0.03 -0.10 -0.04 -0.04 2.99 2.84 1ncvA2 THR 45 H 0.02 0.41 0.28 -0.55 8.28 8.45 1ncvA2 THR 45 HA 0.03 0.21 0.84 -0.75 4.39 4.72 1ncvA2 THR 45 HB 0.02 0.08 0.05 -0.04 4.32 4.42 1ncvA2 THR 45 HG23 -0.01 0.07 -0.13 -0.04 1.22 1.11 1ncvA2 LYS 46 H 0.03 0.33 -0.13 -0.55 8.42 8.10 1ncvA2 LYS 46 HA 0.02 0.17 0.66 -0.75 4.32 4.42 1ncvA2 LYS 46 HB2 0.03 0.28 -0.13 -0.04 1.87 2.01 1ncvA2 LYS 46 HB3 0.03 -0.00 -0.00 -0.04 1.79 1.77 1ncvA2 LYS 46 HG2 0.02 -0.02 0.06 -0.04 1.46 1.48 1ncvA2 LYS 46 HG3 0.02 -0.03 0.18 -0.04 1.46 1.59 1ncvA2 LYS 46 HD2 0.02 -0.05 0.06 -0.04 1.69 1.67 1ncvA2 LYS 46 HD3 0.02 0.00 0.07 -0.04 1.68 1.73 1ncvA2 LYS 46 HE2 0.03 0.20 0.07 -0.04 2.99 3.25 1ncvA2 LYS 46 HE3 0.02 -0.04 0.05 -0.04 2.99 2.98 1ncvA2 LEU 47 H 0.02 0.08 -0.79 -0.55 8.37 7.12 1ncvA2 LEU 47 HA 0.01 0.13 0.52 -0.75 4.35 4.26 1ncvA2 LEU 47 HB2 0.01 0.01 -0.04 -0.04 1.64 1.58 1ncvA2 LEU 47 HB3 0.01 0.02 0.10 -0.04 1.64 1.72 1ncvA2 LEU 47 HG 0.01 0.09 -0.66 -0.04 1.64 1.04 1ncvA2 LEU 47 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 1ncvA2 LEU 47 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 1ncvA2 ASP 48 H 0.01 0.18 -0.22 -0.55 8.40 7.82 1ncvA2 ASP 48 HA 0.02 0.09 0.37 -0.75 4.63 4.35 1ncvA2 ASP 48 HB2 0.01 -0.02 -0.04 -0.04 2.71 2.61 1ncvA2 ASP 48 HB3 0.01 0.01 0.07 -0.04 2.70 2.76 1ncvA2 LYS 49 H 0.01 0.07 0.11 -0.55 8.42 8.06 1ncvA2 LYS 49 HA 0.00 0.15 0.80 -0.75 4.32 4.52 1ncvA2 LYS 49 HB2 -0.02 -0.01 -0.04 -0.04 1.87 1.77 1ncvA2 LYS 49 HB3 -0.03 0.04 0.05 -0.04 1.79 1.82 1ncvA2 LYS 49 HG2 -0.01 0.08 -0.27 -0.04 1.46 1.22 1ncvA2 LYS 49 HG3 -0.00 -0.10 -0.25 -0.04 1.46 1.07 1ncvA2 LYS 49 HD2 -0.02 -0.04 -0.06 -0.04 1.69 1.53 1ncvA2 LYS 49 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.59 1ncvA2 LYS 49 HE2 -0.00 -0.09 -0.05 -0.04 2.99 2.81 1ncvA2 LYS 49 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.88 1ncvA2 GLU 50 H 0.00 0.21 0.13 -0.55 8.60 8.40 1ncvA2 GLU 50 HA 0.05 0.20 0.81 -0.75 4.29 4.60 1ncvA2 GLU 50 HB2 0.05 -0.01 -0.23 -0.04 2.09 1.85 1ncvA2 GLU 50 HB3 0.06 -0.01 0.15 -0.04 1.99 2.16 1ncvA2 GLU 50 HG2 0.08 0.04 0.01 -0.04 2.34 2.43 1ncvA2 GLU 50 HG3 0.09 -0.04 -0.02 -0.04 2.34 2.33 1ncvA2 ILE 51 H 0.07 0.67 0.31 -0.55 8.25 8.75 1ncvA2 ILE 51 HA -0.05 0.15 0.85 -0.75 4.18 4.38 1ncvA2 ILE 51 HB 0.04 -0.00 0.09 -0.04 1.89 1.98 1ncvA2 ILE 51 HG12 -0.05 -0.13 -0.31 -0.04 1.49 0.96 1ncvA2 ILE 51 HG13 -0.15 0.03 -0.11 -0.04 1.21 0.94 1ncvA2 ILE 51 HG23 -0.01 0.01 -0.23 -0.04 0.93 0.65 1ncvA2 ILE 51 HD13 -0.12 0.05 -0.02 -0.04 0.88 0.76 1ncvA2 CYS 52 H -0.00 0.34 0.01 -0.55 8.50 8.30 1ncvA2 CYS 52 HA 0.17 0.34 0.92 -0.75 4.58 5.26 1ncvA2 CYS 52 HB2 0.03 0.26 -0.45 -0.04 2.97 2.77 1ncvA2 CYS 52 HB3 0.08 -0.22 -0.45 -0.04 2.97 2.34 1ncvA2 ALA 53 H 0.20 0.40 0.25 -0.55 8.40 8.71 1ncvA2 ALA 53 HA 0.44 -0.05 0.82 -0.75 4.34 4.79 1ncvA2 ALA 53 HB3 0.56 0.04 -0.06 -0.04 1.41 1.92 1ncvA2 ASP 54 H 0.26 0.01 0.02 -0.55 8.40 8.14 1ncvA2 ASP 54 HA 0.09 0.23 0.69 -0.75 4.63 4.88 1ncvA2 ASP 54 HB2 0.14 0.08 0.12 -0.04 2.71 3.01 1ncvA2 ASP 54 HB3 0.10 -0.03 0.01 -0.04 2.70 2.74 1ncvA2 PRO 55 HA -0.09 0.07 0.07 -0.51 4.44 3.98 1ncvA2 PRO 55 HB2 0.03 0.03 -0.17 -0.04 2.28 2.13 1ncvA2 PRO 55 HB3 -0.31 -0.05 0.12 -0.04 2.02 1.73 1ncvA2 PRO 55 HG2 0.12 0.27 -0.00 -0.04 2.03 2.39 1ncvA2 PRO 55 HG3 0.01 0.16 -0.06 -0.04 2.03 2.10 1ncvA2 PRO 55 HD2 0.15 -0.13 0.19 -0.04 3.68 3.85 1ncvA2 PRO 55 HD3 0.06 0.22 0.17 -0.04 3.65 4.06 1ncvA2 THR 56 H 0.00 -0.10 -1.71 -0.55 8.28 5.92 1ncvA2 THR 56 HA 0.24 -0.03 0.18 -0.75 4.39 4.02 1ncvA2 THR 56 HB -0.00 -0.04 -0.05 -0.04 4.32 4.19 1ncvA2 THR 56 HG23 0.02 -0.00 -0.07 -0.04 1.22 1.13 1ncvA2 GLN 57 HA 0.48 0.12 0.89 -0.75 4.36 5.08 1ncvA2 GLN 57 HB2 0.38 0.08 -0.18 -0.04 2.15 2.38 1ncvA2 GLN 57 HB3 0.30 0.02 0.18 -0.04 2.02 2.48 1ncvA2 GLN 57 HG2 0.07 -0.03 0.14 -0.04 2.40 2.54 1ncvA2 GLN 57 HG3 0.05 0.05 0.02 -0.04 2.39 2.48 1ncvA2 GLN 57 HE21 -0.15 0.25 0.17 -0.04 6.97 7.20 1ncvA2 GLN 57 HE22 -0.06 0.03 0.05 -0.04 7.69 7.66 1ncvA2 LYS 58 H 0.14 0.24 0.18 -0.55 8.42 8.42 1ncvA2 LYS 58 HA 0.01 0.08 0.41 -0.75 4.32 4.06 1ncvA2 LYS 58 HB2 0.10 0.09 0.05 -0.04 1.87 2.07 1ncvA2 LYS 58 HB3 0.08 0.08 0.19 -0.04 1.79 2.09 1ncvA2 LYS 58 HG2 0.33 -0.13 0.09 -0.04 1.46 1.70 1ncvA2 LYS 58 HG3 0.13 0.08 0.07 -0.04 1.46 1.70 1ncvA2 LYS 58 HD2 0.09 0.04 0.12 -0.04 1.69 1.90 1ncvA2 LYS 58 HD3 0.17 -0.11 0.20 -0.04 1.68 1.90 1ncvA2 LYS 58 HE2 0.10 0.07 0.11 -0.04 2.99 3.22 1ncvA2 LYS 58 HE3 0.07 0.01 0.07 -0.04 2.99 3.10 1ncvA2 TRP 59 H 0.42 0.14 -0.18 -0.55 7.97 7.81 1ncvA2 TRP 59 HA 0.00 0.06 0.35 -0.75 4.62 4.27 1ncvA2 TRP 59 HB2 0.03 0.07 -0.05 -0.04 3.23 3.25 1ncvA2 TRP 59 HB3 0.01 -0.04 0.03 -0.04 3.23 3.19 1ncvA2 TRP 59 HD1 0.03 -0.15 -0.29 -0.04 7.22 6.77 1ncvA2 TRP 59 HE1 0.05 0.42 0.49 -0.04 10.20 11.12 1ncvA2 TRP 59 HE3 0.09 -0.08 -0.24 -0.04 7.59 7.31 1ncvA2 TRP 59 HZ2 0.12 -0.02 0.21 -0.04 7.44 7.71 1ncvA2 TRP 59 HZ3 -1.46 -0.01 -0.12 -0.04 7.13 5.50 1ncvA2 TRP 59 HH2 -0.08 0.03 -0.07 -0.04 7.19 7.03 1ncvA2 VAL 60 H -1.55 0.53 -0.39 -0.55 8.24 6.27 1ncvA2 VAL 60 HA -0.59 0.05 0.48 -0.75 4.13 3.32 1ncvA2 VAL 60 HB -1.95 0.19 0.05 -0.04 2.12 0.36 1ncvA2 VAL 60 HG13 -0.26 -0.02 -0.28 -0.04 0.97 0.36 1ncvA2 VAL 60 HG23 -0.68 -0.00 -0.02 -0.04 0.95 0.21 1ncvA2 GLN 61 H -0.38 0.40 -0.19 -0.55 8.47 7.76 1ncvA2 GLN 61 HA -0.10 0.04 0.22 -0.75 4.36 3.76 1ncvA2 GLN 61 HB2 -0.06 0.13 0.20 -0.04 2.15 2.37 1ncvA2 GLN 61 HB3 -0.04 0.04 -0.12 -0.04 2.02 1.85 1ncvA2 GLN 61 HG2 -0.09 -0.00 -0.12 -0.04 2.40 2.14 1ncvA2 GLN 61 HG3 -0.06 0.03 -0.07 -0.04 2.39 2.25 1ncvA2 GLN 61 HE21 0.02 -0.24 0.03 -0.04 6.97 6.74 1ncvA2 GLN 61 HE22 0.01 0.05 0.03 -0.04 7.69 7.73 1ncvA2 ASP 62 H -0.08 0.72 -0.21 -0.55 8.40 8.29 1ncvA2 ASP 62 HA 0.02 0.09 0.28 -0.75 4.63 4.26 1ncvA2 ASP 62 HB2 0.01 -0.05 -0.05 -0.04 2.71 2.58 1ncvA2 ASP 62 HB3 -0.06 0.08 -0.07 -0.04 2.70 2.61 1ncvA2 PHE 63 H -0.03 0.15 -0.65 -0.55 8.34 7.26 1ncvA2 PHE 63 HA 0.06 -0.09 0.37 -0.75 4.62 4.20 1ncvA2 PHE 63 HB2 -0.11 0.10 0.49 -0.04 3.15 3.59 1ncvA2 PHE 63 HB3 0.12 -0.05 0.15 -0.04 3.06 3.24 1ncvA2 PHE 63 HD2 0.13 -0.00 -0.07 -0.04 7.28 7.29 1ncvA2 PHE 63 HE2 0.10 -0.01 -0.09 -0.04 7.38 7.34 1ncvA2 PHE 63 HZ 0.14 -0.02 -0.13 -0.04 7.32 7.27 1ncvA2 MET 64 H 0.20 0.49 -0.04 -0.55 8.47 8.58 1ncvA2 MET 64 HA 0.28 -0.04 0.44 -0.75 4.52 4.45 1ncvA2 MET 64 HB2 -0.08 -0.03 0.07 -0.04 2.15 2.07 1ncvA2 MET 64 HB3 -0.13 -0.04 0.08 -0.04 2.03 1.90 1ncvA2 MET 64 HG2 0.01 0.23 0.02 -0.04 2.63 2.84 1ncvA2 MET 64 HG3 -0.02 0.05 0.04 -0.04 2.56 2.59 1ncvA2 MET 64 HE3 -0.06 -0.00 -0.02 -0.04 2.10 1.97 1ncvA2 LYS 65 H 0.07 0.48 -0.62 -0.55 8.42 7.79 1ncvA2 LYS 65 HA 0.05 -0.04 0.88 -0.75 4.32 4.45 1ncvA2 LYS 65 HB2 0.02 0.11 0.13 -0.04 1.87 2.09 1ncvA2 LYS 65 HB3 0.02 -0.09 0.16 -0.04 1.79 1.83 1ncvA2 LYS 65 HG2 0.00 0.09 -0.06 -0.04 1.46 1.45 1ncvA2 LYS 65 HG3 -0.00 -0.07 -0.04 -0.04 1.46 1.31 1ncvA2 LYS 65 HD2 0.02 0.08 -0.30 -0.04 1.69 1.44 1ncvA2 LYS 65 HD3 -0.01 -0.03 -0.10 -0.04 1.68 1.50 1ncvA2 LYS 65 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1ncvA2 LYS 65 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1ncvA2 HIS 66 H 0.16 0.44 -0.01 -0.55 8.41 8.45 1ncvA2 HIS 66 HA -0.07 -0.03 0.49 -0.75 4.63 4.27 1ncvA2 HIS 66 HB2 -0.18 -0.03 -0.70 -0.04 3.26 2.31 1ncvA2 HIS 66 HB3 -0.10 0.11 0.14 -0.04 3.20 3.31 1ncvA2 HIS 66 HD2 -0.69 -0.01 -0.09 -0.04 6.97 6.14 1ncvA2 HIS 66 HE1 -0.19 -0.04 -0.04 -0.04 7.75 7.44 1ncvA2 LEU 67 H 0.19 0.54 0.06 -0.55 8.37 8.62 1ncvA2 LEU 67 HA 0.06 0.10 0.69 -0.75 4.35 4.46 1ncvA2 LEU 67 HB2 0.17 0.18 0.29 -0.04 1.64 2.24 1ncvA2 LEU 67 HB3 0.13 -0.04 0.09 -0.04 1.64 1.77 1ncvA2 LEU 67 HG 0.42 0.28 0.04 -0.04 1.64 2.34 1ncvA2 LEU 67 HD13 0.19 -0.03 -0.07 -0.04 0.93 0.98 1ncvA2 LEU 67 HD23 0.27 -0.02 -0.26 -0.04 0.89 0.84 1ncvA2 ASP 68 H 0.07 0.63 0.29 -0.55 8.40 8.84 1ncvA2 ASP 68 HA 0.02 0.01 0.42 -0.75 4.63 4.32 1ncvA2 ASP 68 HB2 0.03 0.05 0.28 -0.04 2.71 3.03 1ncvA2 ASP 68 HB3 0.01 -0.01 0.06 -0.04 2.70 2.72 1ncvA2 LYS 69 H 0.02 -0.02 -0.87 -0.55 8.42 6.99 1ncvA2 LYS 69 HA -0.01 -0.08 0.19 -0.75 4.32 3.67 1ncvA2 LYS 69 HB2 -0.03 0.28 -0.14 -0.04 1.87 1.94 1ncvA2 LYS 69 HB3 -0.04 -0.07 -0.05 -0.04 1.79 1.59 1ncvA2 LYS 69 HG2 -0.01 -0.08 -0.06 -0.04 1.46 1.27 1ncvA2 LYS 69 HG3 -0.00 -0.02 -0.55 -0.04 1.46 0.85 1ncvA2 LYS 69 HD2 -0.10 0.02 0.08 -0.04 1.69 1.65 1ncvA2 LYS 69 HD3 -0.05 -0.09 0.01 -0.04 1.68 1.52 1ncvA2 LYS 69 HE2 -0.02 -0.12 0.04 -0.04 2.99 2.85 1ncvA2 LYS 69 HE3 -0.00 -0.03 0.08 -0.04 2.99 3.00 1ncvA2 LYS 70 H 0.00 0.45 -0.59 -0.55 8.42 7.73 1ncvA2 LYS 70 HA -0.00 -0.21 0.38 -0.75 4.32 3.74 1ncvA2 LYS 70 HB2 0.01 0.05 0.11 -0.04 1.87 2.00 1ncvA2 LYS 70 HB3 0.01 0.25 0.12 -0.04 1.79 2.13 1ncvA2 LYS 70 HG2 0.01 0.05 -0.06 -0.04 1.46 1.42 1ncvA2 LYS 70 HG3 0.01 -0.13 -0.03 -0.04 1.46 1.27 1ncvA2 LYS 70 HD2 0.02 -0.11 -0.05 -0.04 1.69 1.51 1ncvA2 LYS 70 HD3 0.03 -0.06 -0.11 -0.04 1.68 1.50 1ncvA2 LYS 70 HE2 0.03 0.22 -0.38 -0.04 2.99 2.82 1ncvA2 LYS 70 HE3 0.02 0.03 0.04 -0.04 2.99 3.03 1ncvA2 THR 71 HA 0.00 -0.00 0.24 -0.75 4.39 3.88 1ncvA2 THR 71 HB 0.00 0.33 0.10 -0.04 4.32 4.71 1ncvA2 THR 71 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.11 1ncvA2 GLN 72 H 0.00 0.12 0.11 -0.55 8.47 8.16 1ncvA2 GLN 72 HA -0.00 -0.04 0.26 -0.75 4.36 3.83 1ncvA2 GLN 72 HB2 -0.00 0.03 -0.04 -0.04 2.15 2.10 1ncvA2 GLN 72 HB3 0.00 0.20 0.18 -0.04 2.02 2.37 1ncvA2 GLN 72 HG2 -0.00 -0.10 0.14 -0.04 2.40 2.40 1ncvA2 GLN 72 HG3 -0.00 0.32 0.33 -0.04 2.39 3.00 1ncvA2 GLN 72 HE21 -0.00 -0.02 0.03 -0.04 6.97 6.94 1ncvA2 GLN 72 HE22 -0.00 -0.06 0.03 -0.04 7.69 7.62 1ncvA2 THR 73 H -0.00 0.05 0.08 -0.55 8.28 7.87 1ncvA2 THR 73 HA -0.00 -0.00 0.29 -0.75 4.39 3.92 1ncvA2 THR 73 HB -0.00 -0.02 0.12 -0.04 4.32 4.38 1ncvA2 THR 73 HG23 -0.00 -0.00 0.07 -0.04 1.22 1.24 1ncvA2 PRO 74 HA -0.00 0.02 0.57 -0.51 4.44 4.52 1ncvA2 PRO 74 HB2 -0.00 0.03 0.13 -0.04 2.28 2.40 1ncvA2 PRO 74 HB3 -0.00 0.02 0.15 -0.04 2.02 2.14 1ncvA2 PRO 74 HG2 -0.00 0.03 0.10 -0.04 2.03 2.12 1ncvA2 PRO 74 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 1ncvA2 PRO 74 HD2 -0.00 0.05 0.20 -0.04 3.68 3.88 1ncvA2 PRO 74 HD3 -0.00 0.13 0.11 -0.04 3.65 3.84 1ncvA2 LYS 75 H -0.00 0.18 0.33 -0.55 8.42 8.38 1ncvA2 LYS 75 HA -0.00 0.14 0.82 -0.75 4.32 4.52 1ncvA2 LYS 75 HB2 -0.00 0.17 0.08 -0.04 1.87 2.08 1ncvA2 LYS 75 HB3 0.00 0.06 -0.05 -0.04 1.79 1.76 1ncvA2 LYS 75 HG2 -0.00 -0.19 -1.10 -0.04 1.46 0.12 1ncvA2 LYS 75 HG3 0.00 -0.06 -0.41 -0.04 1.46 0.95 1ncvA2 LYS 75 HD2 0.00 -0.16 0.03 -0.04 1.69 1.51 1ncvA2 LYS 75 HD3 -0.00 0.18 -0.10 -0.04 1.68 1.72 1ncvA2 LYS 75 HE2 0.00 -0.09 -0.04 -0.04 2.99 2.82 1ncvA2 LYS 75 HE3 -0.00 -0.10 -0.11 -0.04 2.99 2.74 1ncvA2 LEU 76 H 0.00 0.43 0.03 -0.55 8.37 8.28 1ncvA2 LEU 76 HA 0.00 0.11 0.23 -0.75 4.35 3.93 1ncvA2 LEU 76 HB2 0.00 0.01 0.03 -0.04 1.64 1.64 1ncvA2 LEU 76 HB3 0.00 0.07 -0.12 -0.04 1.64 1.55 1ncvA2 LEU 76 HG 0.00 0.03 -0.05 -0.04 1.64 1.58 1ncvA2 LEU 76 HD13 0.00 0.01 0.00 -0.04 0.93 0.90 1ncvA2 LEU 76 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81