============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 2 0.840 27.919 -24.624 26.162 -99.200 -91.000 PHE 5 1.000 27.052 -17.984 26.199 -99.200 -91.000 PHE 26 1.000 26.427 -3.494 35.462 -99.200 -91.000 PHE 27 1.000 31.343 -7.109 32.945 -99.200 -91.000 TYR 34 0.840 21.050 -13.088 37.668 -99.200 -91.000 TYR 63 0.840 25.323 -16.325 32.778 -99.200 -91.000 HIS 64 0.900 20.516 -14.939 33.244 -99.200 -91.000 PHE 79 1.000 9.856 -25.635 26.254 -99.200 -91.000 HIS 96 0.900 15.620 -11.500 20.223 -99.200 -91.000 PHE 103 1.000 22.711 -21.987 24.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vkeE1 GLU 2 HA 0.17 -0.08 0.25 -0.75 4.29 3.87 1vkeE1 TYR 3 H 0.30 0.12 0.13 -0.55 8.29 8.29 1vkeE1 TYR 3 HA 0.42 0.20 0.63 -0.75 4.56 5.06 1vkeE1 TYR 3 HB2 0.07 0.07 0.04 -0.04 3.06 3.20 1vkeE1 TYR 3 HB3 0.08 -0.03 0.13 -0.04 2.98 3.13 1vkeE1 TYR 3 HD2 0.14 -0.01 -0.10 -0.04 7.15 7.14 1vkeE1 TYR 3 HE2 0.12 0.03 0.00 -0.04 6.85 6.96 1vkeE1 LYS 4 H 0.23 0.12 0.10 -0.55 8.42 8.32 1vkeE1 LYS 4 HA 0.09 0.13 0.40 -0.75 4.32 4.18 1vkeE1 LYS 5 H 0.09 0.09 -0.32 -0.55 8.42 7.72 1vkeE1 LYS 5 HA 0.02 0.07 0.31 -0.75 4.32 3.96 1vkeE1 PHE 6 H 0.14 0.18 -0.54 -0.55 8.34 7.56 1vkeE1 PHE 6 HA -0.07 0.01 0.36 -0.75 4.62 4.17 1vkeE1 PHE 6 HB2 -0.10 0.10 0.15 -0.04 3.15 3.26 1vkeE1 PHE 6 HB3 -0.18 0.19 0.23 -0.04 3.06 3.25 1vkeE1 PHE 6 HD2 -0.16 0.01 -0.02 -0.04 7.28 7.07 1vkeE1 PHE 6 HE2 0.00 0.01 -0.04 -0.04 7.38 7.31 1vkeE1 PHE 6 HZ 0.14 -0.02 -0.01 -0.04 7.32 7.39 1vkeE1 VAL 7 H -0.16 0.47 -0.11 -0.55 8.24 7.89 1vkeE1 VAL 7 HA -0.36 -0.00 0.38 -0.75 4.13 3.39 1vkeE1 VAL 7 HB -0.11 0.09 0.21 -0.04 2.12 2.27 1vkeE1 VAL 7 HG13 -0.04 -0.05 -0.08 -0.04 0.97 0.76 1vkeE1 VAL 7 HG23 -0.37 0.04 0.12 -0.04 0.95 0.70 1vkeE1 GLU 8 H -0.08 0.49 -0.08 -0.55 8.60 8.38 1vkeE1 GLU 8 HA -0.06 0.03 0.35 -0.75 4.29 3.85 1vkeE1 ALA 9 H -0.11 0.46 -0.21 -0.55 8.40 8.00 1vkeE1 ALA 9 HA -0.05 0.03 0.49 -0.75 4.34 4.05 1vkeE1 ALA 9 HB3 -0.06 0.02 0.09 -0.04 1.41 1.42 1vkeE1 ARG 10 H -0.29 0.49 -0.13 -0.55 8.46 7.99 1vkeE1 ARG 10 HA -0.14 0.01 0.53 -0.75 4.34 3.99 1vkeE1 ARG 10 HB2 -0.57 0.04 0.14 -0.04 1.90 1.47 1vkeE1 ARG 10 HB3 -0.31 0.12 0.21 -0.04 1.80 1.77 1vkeE1 ARG 10 HG2 -0.09 -0.00 -0.18 -0.04 1.67 1.36 1vkeE1 ARG 10 HG3 -0.12 -0.04 0.04 -0.04 1.67 1.51 1vkeE1 ARG 10 HD2 -0.08 -0.00 -0.01 -0.04 3.22 3.09 1vkeE1 ARG 10 HD3 -0.10 -0.04 -0.00 -0.04 3.22 3.04 1vkeE1 ARG 11 H -0.12 0.62 -0.05 -0.55 8.46 8.35 1vkeE1 ARG 11 HA -0.04 0.00 0.37 -0.75 4.34 3.92 1vkeE1 GLU 12 H -0.05 0.51 -0.18 -0.55 8.60 8.33 1vkeE1 GLU 12 HA -0.03 0.03 0.29 -0.75 4.29 3.82 1vkeE1 LEU 13 H -0.04 0.48 -0.22 -0.55 8.37 8.05 1vkeE1 LEU 13 HA -0.03 -0.00 0.46 -0.75 4.35 4.02 1vkeE1 ASN 14 H -0.02 0.62 -0.02 -0.55 8.53 8.56 1vkeE1 ASN 14 HA -0.08 -0.04 0.44 -0.75 4.76 4.33 1vkeE1 ASN 14 HB2 -0.01 0.10 0.12 -0.04 2.88 3.05 1vkeE1 ASN 14 HB3 -0.01 -0.02 0.02 -0.04 2.79 2.74 1vkeE1 ASN 14 HD21 0.02 -0.06 -0.03 -0.04 7.03 6.92 1vkeE1 ASN 14 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.65 1vkeE1 GLU 15 H -0.04 0.48 -0.23 -0.55 8.60 8.26 1vkeE1 LYS 16 H -0.06 0.32 -0.27 -0.55 8.42 7.86 1vkeE1 LYS 16 HA -0.05 -0.01 0.46 -0.75 4.32 3.96 1vkeE1 LYS 16 HB2 -0.04 0.03 0.13 -0.04 1.87 1.95 1vkeE1 LYS 16 HB3 -0.06 0.08 0.21 -0.04 1.79 1.97 1vkeE1 LYS 16 HG2 -0.04 -0.06 -0.03 -0.04 1.46 1.30 1vkeE1 LYS 16 HG3 -0.06 -0.06 -0.19 -0.04 1.46 1.12 1vkeE1 LYS 16 HD2 -0.03 -0.04 0.00 -0.04 1.69 1.57 1vkeE1 LYS 16 HD3 -0.04 -0.00 0.08 -0.04 1.68 1.68 1vkeE1 LYS 16 HE2 -0.02 -0.04 0.00 -0.04 2.99 2.89 1vkeE1 LYS 16 HE3 -0.03 0.06 0.01 -0.04 2.99 2.99 1vkeE1 VAL 17 H -0.16 0.67 -0.03 -0.55 8.24 8.18 1vkeE1 VAL 17 HA -0.21 -0.13 0.21 -0.75 4.13 3.25 1vkeE1 VAL 17 HB -0.39 0.16 0.13 -0.04 2.12 1.98 1vkeE1 VAL 17 HG13 -0.56 -0.04 -0.02 -0.04 0.97 0.30 1vkeE1 VAL 17 HG23 -0.83 0.00 -0.02 -0.04 0.95 0.06 1vkeE1 SER 19 HA -0.03 -0.16 0.42 -0.75 4.49 3.96 1vkeE1 ARG 20 H -0.05 0.45 0.06 -0.55 8.46 8.37 1vkeE1 ARG 20 HA -0.03 0.03 0.14 -0.75 4.34 3.72 1vkeE1 GLY 21 H -0.08 0.63 -0.15 -0.55 8.43 8.28 1vkeE1 GLY 21 HA2 -0.06 -0.11 0.39 -0.51 4.01 3.71 1vkeE1 GLY 21 HA3 -0.10 -0.00 0.35 -0.51 4.01 3.75 1vkeE1 THR 22 H -0.02 -0.01 0.23 -0.55 8.28 7.93 1vkeE1 THR 22 HA -0.01 0.27 0.76 -0.75 4.39 4.66 1vkeE1 THR 22 HB 0.00 -0.00 0.23 -0.04 4.32 4.51 1vkeE1 THR 22 HG23 -0.01 0.05 0.11 -0.04 1.22 1.33 1vkeE1 LEU 23 H 0.00 0.20 0.18 -0.55 8.37 8.21 1vkeE1 LEU 23 HA 0.01 0.18 0.46 -0.75 4.35 4.24 1vkeE1 LEU 23 HB2 0.01 -0.04 0.11 -0.04 1.64 1.67 1vkeE1 LEU 23 HB3 0.01 0.03 0.03 -0.04 1.64 1.67 1vkeE1 LEU 23 HG 0.00 0.01 0.12 -0.04 1.64 1.72 1vkeE1 LEU 23 HD13 0.00 0.01 0.03 -0.04 0.93 0.94 1vkeE1 LEU 23 HD23 0.00 0.03 0.03 -0.04 0.89 0.90 1vkeE1 ASN 24 H 0.02 0.07 -0.17 -0.55 8.53 7.91 1vkeE1 ASN 24 HA 0.06 0.12 0.48 -0.75 4.76 4.66 1vkeE1 ASN 24 HB2 0.03 -0.03 0.06 -0.04 2.88 2.90 1vkeE1 ASN 24 HB3 0.06 0.06 -0.01 -0.04 2.79 2.85 1vkeE1 ASN 24 HD21 0.02 0.04 0.02 -0.04 7.03 7.07 1vkeE1 ASN 24 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 1vkeE1 THR 25 H 0.03 0.07 -0.22 -0.55 8.28 7.62 1vkeE1 THR 25 HA 0.15 0.06 0.43 -0.75 4.39 4.27 1vkeE1 THR 25 HB -0.04 0.17 0.13 -0.04 4.32 4.53 1vkeE1 THR 25 HG23 -0.00 0.01 0.03 -0.04 1.22 1.22 1vkeE1 LYS 26 H 0.02 0.49 -0.20 -0.55 8.42 8.17 1vkeE1 LYS 26 HA -0.01 0.03 0.35 -0.75 4.32 3.94 1vkeE1 LYS 26 HB2 0.01 0.06 0.11 -0.04 1.87 2.01 1vkeE1 LYS 26 HB3 0.00 -0.02 -0.01 -0.04 1.79 1.72 1vkeE1 LYS 26 HG2 -0.08 -0.00 -0.01 -0.04 1.46 1.33 1vkeE1 LYS 26 HG3 -0.06 0.02 -0.03 -0.04 1.46 1.35 1vkeE1 LYS 26 HD2 -0.02 -0.11 -0.11 -0.04 1.69 1.41 1vkeE1 LYS 26 HD3 -0.02 -0.06 -0.05 -0.04 1.68 1.51 1vkeE1 LYS 26 HE2 -0.04 0.19 -0.10 -0.04 2.99 2.99 1vkeE1 LYS 26 HE3 -0.03 -0.08 -0.06 -0.04 2.99 2.77 1vkeE1 ARG 27 H 0.08 0.51 -0.15 -0.55 8.46 8.34 1vkeE1 ARG 27 HA 0.06 0.03 0.51 -0.75 4.34 4.18 1vkeE1 ARG 27 HB2 0.08 0.05 0.15 -0.04 1.90 2.15 1vkeE1 ARG 27 HB3 0.05 -0.04 0.01 -0.04 1.80 1.78 1vkeE1 PHE 28 H 0.26 0.54 -0.17 -0.55 8.34 8.42 1vkeE1 PHE 28 HA 0.04 0.01 0.45 -0.75 4.62 4.36 1vkeE1 PHE 28 HB2 0.07 0.02 0.13 -0.04 3.15 3.33 1vkeE1 PHE 28 HB3 0.18 0.12 0.18 -0.04 3.06 3.50 1vkeE1 PHE 28 HD2 -0.07 0.02 -0.19 -0.04 7.28 7.00 1vkeE1 PHE 28 HE2 -0.11 0.00 -0.04 -0.04 7.38 7.19 1vkeE1 PHE 28 HZ -0.05 0.01 -0.03 -0.04 7.32 7.21 1vkeE1 PHE 29 H 0.56 0.59 -0.06 -0.55 8.34 8.88 1vkeE1 PHE 29 HA 0.12 -0.01 0.42 -0.75 4.62 4.39 1vkeE1 PHE 29 HB2 0.06 0.12 0.16 -0.04 3.15 3.46 1vkeE1 PHE 29 HB3 0.03 -0.01 -0.01 -0.04 3.06 3.03 1vkeE1 PHE 29 HD2 0.09 0.09 0.04 -0.04 7.28 7.46 1vkeE1 PHE 29 HE2 -0.01 -0.03 -0.04 -0.04 7.38 7.27 1vkeE1 PHE 29 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 1vkeE1 ASN 30 H 0.13 0.50 -0.24 -0.55 8.53 8.38 1vkeE1 ASN 30 HA 0.06 0.01 0.47 -0.75 4.76 4.55 1vkeE1 ASN 30 HB2 0.05 0.07 0.13 -0.04 2.88 3.09 1vkeE1 ASN 30 HB3 0.03 0.10 0.17 -0.04 2.79 3.05 1vkeE1 ASN 30 HD21 0.02 -0.01 0.02 -0.04 7.03 7.01 1vkeE1 ASN 30 HD22 0.04 0.01 0.05 -0.04 7.74 7.79 1vkeE1 LEU 31 H -0.07 0.56 -0.11 -0.55 8.37 8.20 1vkeE1 LEU 31 HA -0.08 -0.01 0.51 -0.75 4.35 4.02 1vkeE1 LEU 31 HB2 -0.12 0.00 0.13 -0.04 1.64 1.62 1vkeE1 LEU 31 HB3 -0.35 0.00 0.14 -0.04 1.64 1.39 1vkeE1 LEU 31 HG -0.20 -0.01 -0.13 -0.04 1.64 1.26 1vkeE1 LEU 31 HD13 -0.08 -0.02 0.03 -0.04 0.93 0.82 1vkeE1 LEU 31 HD23 -0.13 -0.01 -0.02 -0.04 0.89 0.69 1vkeE1 ASP 32 H -0.27 0.58 -0.14 -0.55 8.40 8.03 1vkeE1 ASP 32 HA -0.13 -0.00 0.44 -0.75 4.63 4.18 1vkeE1 ASP 32 HB2 -0.33 0.02 0.10 -0.04 2.71 2.47 1vkeE1 ASP 32 HB3 -0.14 0.16 0.15 -0.04 2.70 2.83 1vkeE1 SER 33 H -0.00 0.42 -0.24 -0.55 8.46 8.10 1vkeE1 SER 33 HA 0.14 0.02 0.42 -0.75 4.49 4.31 1vkeE1 SER 33 HB2 0.05 0.00 0.09 -0.04 3.95 4.06 1vkeE1 SER 33 HB3 0.05 0.00 0.17 -0.04 3.93 4.10 1vkeE1 ALA 34 H 0.00 0.52 -0.06 -0.55 8.40 8.31 1vkeE1 ALA 34 HA 0.03 -0.01 0.32 -0.75 4.34 3.92 1vkeE1 ALA 34 HB3 -0.02 0.01 0.11 -0.04 1.41 1.46 1vkeE1 VAL 35 H -0.08 0.51 -0.22 -0.55 8.24 7.91 1vkeE1 VAL 35 HA -0.12 0.03 0.39 -0.75 4.13 3.67 1vkeE1 VAL 35 HB -0.29 -0.07 0.10 -0.04 2.12 1.82 1vkeE1 VAL 35 HG13 -0.14 0.03 0.03 -0.04 0.97 0.85 1vkeE1 VAL 35 HG23 -0.46 0.03 -0.05 -0.04 0.95 0.43 1vkeE1 TYR 36 H 0.09 0.36 -0.46 -0.55 8.29 7.73 1vkeE1 TYR 36 HA 0.04 0.10 0.83 -0.75 4.56 4.77 1vkeE1 TYR 36 HB2 0.10 0.13 0.02 -0.04 3.06 3.27 1vkeE1 TYR 36 HB3 0.11 -0.11 0.05 -0.04 2.98 2.98 1vkeE1 TYR 36 HD2 0.08 0.11 -0.11 -0.04 7.15 7.19 1vkeE1 TYR 36 HE2 -0.00 -0.03 0.00 -0.04 6.85 6.78 1vkeE1 ARG 37 H 0.06 0.40 -0.14 -0.55 8.46 8.22 1vkeE1 ARG 37 HA 0.07 0.00 0.60 -0.75 4.34 4.26 1vkeE1 ARG 37 HB2 0.02 0.13 0.15 -0.04 1.90 2.16 1vkeE1 ARG 37 HB3 0.03 -0.00 0.08 -0.04 1.80 1.87 1vkeE1 ARG 37 HG2 0.06 -0.05 0.03 -0.04 1.67 1.67 1vkeE1 ARG 37 HG3 0.05 0.06 0.06 -0.04 1.67 1.81 1vkeE1 ARG 37 HD2 0.03 -0.02 0.03 -0.04 3.22 3.22 1vkeE1 ARG 37 HD3 0.04 -0.05 -0.01 -0.04 3.22 3.15 1vkeE1 PRO 38 HA 0.02 0.17 0.32 -0.51 4.44 4.45 1vkeE1 PRO 38 HB2 0.02 0.09 0.01 -0.04 2.28 2.35 1vkeE1 PRO 38 HB3 0.03 -0.22 0.15 -0.04 2.02 1.93 1vkeE1 PRO 38 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 1vkeE1 PRO 38 HG3 0.03 -0.02 0.11 -0.04 2.03 2.11 1vkeE1 PRO 38 HD2 0.03 0.08 0.22 -0.04 3.68 3.97 1vkeE1 PRO 38 HD3 0.05 0.12 0.25 -0.04 3.65 4.03 1vkeE1 GLY 39 H 0.01 0.54 0.06 -0.55 8.43 8.50 1vkeE1 GLY 39 HA2 0.00 0.13 0.52 -0.51 4.01 4.15 1vkeE1 GLY 39 HA3 -0.00 -0.05 0.42 -0.51 4.01 3.87 1vkeE1 LYS 40 H -0.00 0.14 0.15 -0.55 8.42 8.15 1vkeE1 LYS 40 HA 0.00 0.11 0.51 -0.75 4.32 4.19 1vkeE1 LYS 40 HB2 -0.01 -0.01 0.11 -0.04 1.87 1.92 1vkeE1 LYS 40 HB3 -0.00 0.01 0.08 -0.04 1.79 1.84 1vkeE1 LYS 40 HG2 -0.00 -0.02 0.07 -0.04 1.46 1.46 1vkeE1 LYS 40 HG3 -0.00 0.01 0.04 -0.04 1.46 1.47 1vkeE1 LYS 40 HD2 -0.00 0.00 0.04 -0.04 1.69 1.69 1vkeE1 LYS 40 HD3 -0.00 0.03 -0.04 -0.04 1.68 1.63 1vkeE1 LYS 40 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1vkeE1 LYS 40 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 1vkeE1 LEU 41 H -0.00 0.07 -0.08 -0.55 8.37 7.80 1vkeE1 LEU 41 HA 0.00 0.14 0.89 -0.75 4.35 4.63 1vkeE1 LEU 41 HB2 -0.00 0.05 0.05 -0.04 1.64 1.70 1vkeE1 LEU 41 HB3 0.01 -0.00 0.01 -0.04 1.64 1.61 1vkeE1 LEU 41 HG -0.01 -0.06 -0.04 -0.04 1.64 1.49 1vkeE1 LEU 41 HD13 -0.01 0.02 -0.03 -0.04 0.93 0.86 1vkeE1 LEU 41 HD23 -0.00 0.02 -0.04 -0.04 0.89 0.83 1vkeE1 ASP 42 H 0.01 0.08 0.12 -0.55 8.40 8.07 1vkeE1 ASP 42 HA 0.02 0.24 0.56 -0.75 4.63 4.70 1vkeE1 ASP 42 HB2 0.01 -0.02 0.20 -0.04 2.71 2.86 1vkeE1 ASP 42 HB3 0.01 0.13 0.10 -0.04 2.70 2.90 1vkeE1 VAL 43 H 0.03 0.20 0.18 -0.55 8.24 8.10 1vkeE1 VAL 43 HA 0.07 0.25 0.37 -0.75 4.13 4.07 1vkeE1 VAL 43 HB 0.05 0.00 0.17 -0.04 2.12 2.30 1vkeE1 VAL 43 HG13 0.03 0.00 0.10 -0.04 0.97 1.05 1vkeE1 VAL 43 HG23 0.07 0.09 0.01 -0.04 0.95 1.07 1vkeE1 LYS 44 H 0.02 0.11 -0.07 -0.55 8.42 7.92 1vkeE1 LYS 44 HA 0.02 0.12 0.34 -0.75 4.32 4.05 1vkeE1 LYS 44 HB2 0.01 0.18 0.11 -0.04 1.87 2.13 1vkeE1 LYS 44 HB3 0.01 -0.08 0.07 -0.04 1.79 1.75 1vkeE1 LYS 44 HG2 0.00 -0.06 -0.18 -0.04 1.46 1.18 1vkeE1 LYS 44 HG3 -0.00 0.01 0.01 -0.04 1.46 1.44 1vkeE1 LYS 44 HD2 -0.02 -0.12 -0.11 -0.04 1.69 1.41 1vkeE1 LYS 44 HD3 -0.01 0.27 -0.14 -0.04 1.68 1.76 1vkeE1 LYS 44 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1vkeE1 LYS 44 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.83 1vkeE1 THR 45 H 0.02 0.05 -0.35 -0.55 8.28 7.46 1vkeE1 THR 45 HA 0.02 0.03 0.32 -0.75 4.39 4.00 1vkeE1 THR 45 HB 0.02 0.15 0.07 -0.04 4.32 4.52 1vkeE1 THR 45 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 1vkeE1 LYS 46 H 0.06 0.55 -0.16 -0.55 8.42 8.32 1vkeE1 LYS 46 HA 0.06 -0.01 0.45 -0.75 4.32 4.07 1vkeE1 LYS 46 HB2 0.14 0.12 0.09 -0.04 1.87 2.18 1vkeE1 LYS 46 HB3 0.16 0.02 0.06 -0.04 1.79 1.99 1vkeE1 LYS 46 HG2 0.00 -0.11 -0.02 -0.04 1.46 1.29 1vkeE1 LYS 46 HG3 0.03 0.04 -0.18 -0.04 1.46 1.32 1vkeE1 LYS 46 HD2 0.04 0.10 -0.42 -0.04 1.69 1.37 1vkeE1 LYS 46 HD3 -0.04 0.25 0.03 -0.04 1.68 1.87 1vkeE1 LYS 46 HE2 -0.02 -0.17 -0.02 -0.04 2.99 2.73 1vkeE1 LYS 46 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1vkeE1 GLU 47 H 0.11 0.72 -0.12 -0.55 8.60 8.76 1vkeE1 GLU 47 HA 0.10 0.02 0.50 -0.75 4.29 4.16 1vkeE1 GLU 47 HB2 0.05 0.08 0.06 -0.04 2.09 2.23 1vkeE1 GLU 47 HB3 0.06 -0.04 -0.00 -0.04 1.99 1.96 1vkeE1 GLU 47 HG2 0.12 0.13 0.04 -0.04 2.34 2.60 1vkeE1 GLU 47 HG3 0.04 -0.02 -0.10 -0.04 2.34 2.22 1vkeE1 LEU 48 H 0.03 0.62 -0.11 -0.55 8.37 8.37 1vkeE1 LEU 48 HA 0.01 -0.00 0.52 -0.75 4.35 4.11 1vkeE1 LEU 48 HB2 0.01 0.14 0.16 -0.04 1.64 1.92 1vkeE1 LEU 48 HB3 0.01 -0.07 0.01 -0.04 1.64 1.55 1vkeE1 LEU 48 HG 0.01 0.07 0.03 -0.04 1.64 1.70 1vkeE1 LEU 48 HD13 -0.00 -0.03 -0.11 -0.04 0.93 0.74 1vkeE1 LEU 48 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.75 1vkeE1 MET 49 H 0.03 0.57 -0.14 -0.55 8.47 8.38 1vkeE1 MET 49 HA 0.00 -0.02 0.58 -0.75 4.52 4.33 1vkeE1 MET 49 HB2 0.04 0.20 0.19 -0.04 2.15 2.53 1vkeE1 MET 49 HB3 0.00 -0.05 0.02 -0.04 2.03 1.96 1vkeE1 MET 49 HG2 0.00 -0.07 0.03 -0.04 2.63 2.56 1vkeE1 MET 49 HG3 0.01 0.16 0.08 -0.04 2.56 2.77 1vkeE1 MET 49 HE3 -0.00 -0.02 -0.04 -0.04 2.10 2.00 1vkeE1 GLY 50 H 0.03 0.65 -0.08 -0.55 8.43 8.48 1vkeE1 GLY 50 HA2 -0.10 0.00 0.43 -0.51 4.01 3.83 1vkeE1 GLY 50 HA3 -0.80 0.09 0.28 -0.51 4.01 3.06 1vkeE1 LEU 51 H -0.14 0.51 -0.30 -0.55 8.37 7.89 1vkeE1 LEU 51 HA 0.02 -0.01 0.41 -0.75 4.35 4.02 1vkeE1 LEU 51 HB2 0.04 0.04 0.03 -0.04 1.64 1.71 1vkeE1 LEU 51 HB3 0.00 0.16 0.16 -0.04 1.64 1.93 1vkeE1 LEU 51 HG 0.04 -0.02 -0.27 -0.04 1.64 1.35 1vkeE1 LEU 51 HD13 0.07 -0.02 -0.02 -0.04 0.93 0.92 1vkeE1 LEU 51 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 1vkeE1 VAL 52 H -0.02 0.59 -0.08 -0.55 8.24 8.18 1vkeE1 VAL 52 HA 0.01 -0.02 0.41 -0.75 4.13 3.78 1vkeE1 VAL 52 HB -0.00 0.11 0.18 -0.04 2.12 2.36 1vkeE1 VAL 52 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.79 1vkeE1 VAL 52 HG23 0.01 0.06 0.05 -0.04 0.95 1.03 1vkeE1 ALA 53 H -0.02 0.68 -0.11 -0.55 8.40 8.40 1vkeE1 ALA 53 HA -0.00 0.01 0.36 -0.75 4.34 3.95 1vkeE1 ALA 53 HB3 0.01 0.02 0.07 -0.04 1.41 1.46 1vkeE1 SER 54 H -0.01 0.65 -0.22 -0.55 8.46 8.33 1vkeE1 SER 54 HA 0.03 -0.01 0.33 -0.75 4.49 4.08 1vkeE1 SER 54 HB2 0.07 0.12 0.00 -0.04 3.95 4.11 1vkeE1 SER 54 HB3 0.08 -0.16 -0.12 -0.04 3.93 3.69 1vkeE1 THR 55 H 0.01 0.56 -0.28 -0.55 8.28 8.02 1vkeE1 THR 55 HA -0.01 -0.02 0.59 -0.75 4.39 4.18 1vkeE1 THR 55 HB 0.02 0.09 0.15 -0.04 4.32 4.54 1vkeE1 THR 55 HG23 0.04 -0.02 -0.13 -0.04 1.22 1.07 1vkeE1 VAL 56 H -0.01 0.59 0.03 -0.55 8.24 8.30 1vkeE1 VAL 56 HA -0.01 0.07 0.44 -0.75 4.13 3.87 1vkeE1 VAL 56 HB -0.01 -0.01 0.07 -0.04 2.12 2.14 1vkeE1 VAL 56 HG13 0.00 0.06 0.11 -0.04 0.97 1.10 1vkeE1 VAL 56 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.91 1vkeE1 LEU 57 H -0.03 0.36 -0.36 -0.55 8.37 7.79 1vkeE1 LEU 57 HA -0.04 0.16 0.76 -0.75 4.35 4.47 1vkeE1 LEU 57 HB2 -0.02 0.03 0.03 -0.04 1.64 1.65 1vkeE1 LEU 57 HB3 -0.02 -0.07 0.08 -0.04 1.64 1.59 1vkeE1 LEU 57 HG -0.01 0.03 -0.03 -0.04 1.64 1.59 1vkeE1 LEU 57 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 1vkeE1 LEU 57 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 1vkeE1 ARG 58 H -0.13 0.26 -0.50 -0.55 8.46 7.54 1vkeE1 ARG 58 HA -0.53 0.01 0.32 -0.75 4.34 3.38 1vkeE1 ARG 58 HB2 -0.20 0.13 -0.37 -0.04 1.90 1.42 1vkeE1 ARG 58 HB3 -0.66 -0.11 0.16 -0.04 1.80 1.14 1vkeE1 ARG 58 HG2 -0.36 -0.03 0.02 -0.04 1.67 1.26 1vkeE1 ARG 58 HG3 -0.14 0.15 -0.25 -0.04 1.67 1.39 1vkeE1 ARG 58 HD2 0.03 -0.08 -0.02 -0.04 3.22 3.12 1vkeE1 ARG 58 HD3 0.04 0.04 -0.31 -0.04 3.22 2.94 1vkeE1 CYS 59 H -0.09 0.59 0.02 -0.55 8.50 8.47 1vkeE1 CYS 59 HA -0.02 0.16 0.91 -0.75 4.58 4.87 1vkeE1 CYS 59 HB2 -0.01 0.17 -0.02 -0.04 2.97 3.06 1vkeE1 CYS 59 HB3 0.01 0.02 0.18 -0.04 2.97 3.13 1vkeE1 ASP 60 H 0.06 0.28 0.08 -0.55 8.40 8.27 1vkeE1 ASP 60 HA 0.05 0.10 0.31 -0.75 4.63 4.34 1vkeE1 ASP 60 HB2 0.04 0.00 0.12 -0.04 2.71 2.83 1vkeE1 ASP 60 HB3 -0.02 0.03 -0.03 -0.04 2.70 2.64 1vkeE1 ASP 61 H 0.02 0.14 -0.06 -0.55 8.40 7.95 1vkeE1 ASP 61 HA -0.05 0.11 0.46 -0.75 4.63 4.39 1vkeE1 ASP 61 HB2 0.05 -0.01 0.06 -0.04 2.71 2.77 1vkeE1 ASP 61 HB3 0.15 0.05 -0.05 -0.04 2.70 2.81 1vkeE1 CYS 62 H 0.03 0.10 -0.37 -0.55 8.50 7.72 1vkeE1 CYS 62 HA 0.07 0.08 0.42 -0.75 4.58 4.40 1vkeE1 CYS 62 HB2 0.08 0.14 0.07 -0.04 2.97 3.21 1vkeE1 CYS 62 HB3 0.16 0.03 0.01 -0.04 2.97 3.13 1vkeE1 ILE 63 H 0.03 0.57 -0.09 -0.55 8.25 8.21 1vkeE1 ILE 63 HA 0.10 0.04 0.37 -0.75 4.18 3.93 1vkeE1 ILE 63 HB -0.01 0.09 0.12 -0.04 1.89 2.05 1vkeE1 ILE 63 HG12 0.04 -0.01 -0.18 -0.04 1.49 1.30 1vkeE1 ILE 63 HG13 0.03 0.17 -0.13 -0.04 1.21 1.24 1vkeE1 ILE 63 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.75 1vkeE1 ILE 63 HD13 0.05 -0.02 -0.17 -0.04 0.88 0.71 1vkeE1 ARG 64 H -0.19 0.57 -0.17 -0.55 8.46 8.12 1vkeE1 ARG 64 HA -0.33 0.00 0.39 -0.75 4.34 3.65 1vkeE1 ARG 64 HB2 -0.78 0.09 0.17 -0.04 1.90 1.33 1vkeE1 ARG 64 HB3 -1.57 -0.03 -0.01 -0.04 1.80 0.14 1vkeE1 ARG 64 HG2 -1.69 -0.03 0.01 -0.04 1.67 -0.09 1vkeE1 ARG 64 HG3 -0.53 0.09 0.04 -0.04 1.67 1.23 1vkeE1 ARG 64 HD2 -0.52 -0.05 -0.02 -0.04 3.22 2.59 1vkeE1 ARG 64 HD3 -0.94 0.04 -0.00 -0.04 3.22 2.28 1vkeE1 TYR 65 H -0.01 0.49 -0.21 -0.55 8.29 8.01 1vkeE1 TYR 65 HA 0.18 -0.01 0.32 -0.75 4.56 4.30 1vkeE1 TYR 65 HB2 0.20 0.01 0.11 -0.04 3.06 3.34 1vkeE1 TYR 65 HB3 -0.19 0.10 0.17 -0.04 2.98 3.01 1vkeE1 TYR 65 HD2 -0.62 0.01 -0.09 -0.04 7.15 6.40 1vkeE1 TYR 65 HE2 -0.25 0.01 -0.07 -0.04 6.85 6.50 1vkeE1 HIS 66 H 0.05 0.62 -0.12 -0.55 8.41 8.42 1vkeE1 HIS 66 HA -0.18 -0.00 0.45 -0.75 4.63 4.13 1vkeE1 HIS 66 HB2 0.02 0.08 0.03 -0.04 3.26 3.35 1vkeE1 HIS 66 HB3 -0.02 0.05 0.02 -0.04 3.20 3.21 1vkeE1 HIS 66 HD2 0.07 0.08 -0.15 -0.04 6.97 6.93 1vkeE1 HIS 66 HE1 -1.28 0.05 -0.04 -0.04 7.75 6.44 1vkeE1 LEU 67 H 0.07 0.65 -0.21 -0.55 8.37 8.32 1vkeE1 LEU 67 HA 0.05 -0.02 0.49 -0.75 4.35 4.11 1vkeE1 LEU 67 HB2 0.22 0.14 0.13 -0.04 1.64 2.09 1vkeE1 LEU 67 HB3 0.14 -0.07 -0.10 -0.04 1.64 1.57 1vkeE1 LEU 67 HG 0.10 0.10 0.00 -0.04 1.64 1.80 1vkeE1 LEU 67 HD13 0.20 -0.04 -0.05 -0.04 0.93 1.00 1vkeE1 LEU 67 HD23 0.06 -0.03 -0.03 -0.04 0.89 0.85 1vkeE1 VAL 68 H 0.06 0.64 -0.10 -0.55 8.24 8.29 1vkeE1 VAL 68 HA 0.03 -0.01 0.44 -0.75 4.13 3.84 1vkeE1 VAL 68 HB -0.02 0.16 0.12 -0.04 2.12 2.34 1vkeE1 VAL 68 HG13 0.13 -0.02 -0.21 -0.04 0.97 0.83 1vkeE1 VAL 68 HG23 0.40 0.05 0.01 -0.04 0.95 1.37 1vkeE1 ARG 69 H -0.21 0.48 -0.19 -0.55 8.46 7.98 1vkeE1 ARG 69 HA -0.10 0.02 0.32 -0.75 4.34 3.82 1vkeE1 ARG 69 HB2 -0.16 0.00 0.11 -0.04 1.90 1.81 1vkeE1 ARG 69 HB3 -0.09 0.00 -0.00 -0.04 1.80 1.67 1vkeE1 ARG 69 HG2 -0.49 0.00 -0.01 -0.04 1.67 1.13 1vkeE1 ARG 69 HG3 -0.95 0.00 -0.04 -0.04 1.67 0.63 1vkeE1 ARG 69 HD2 -0.14 0.03 -0.04 -0.04 3.22 3.03 1vkeE1 ARG 69 HD3 -0.05 0.00 -0.04 -0.04 3.22 3.10 1vkeE1 CYS 70 H -0.03 0.69 -0.15 -0.55 8.50 8.47 1vkeE1 CYS 70 HA -0.01 -0.03 0.38 -0.75 4.58 4.18 1vkeE1 CYS 70 HB2 -0.01 0.10 0.14 -0.04 2.97 3.17 1vkeE1 CYS 70 HB3 -0.02 -0.11 -0.07 -0.04 2.97 2.72 1vkeE1 VAL 71 H -0.03 0.64 -0.15 -0.55 8.24 8.15 1vkeE1 VAL 71 HA -0.05 0.06 0.49 -0.75 4.13 3.88 1vkeE1 VAL 71 HB -0.06 0.13 0.18 -0.04 2.12 2.33 1vkeE1 VAL 71 HG13 -0.08 -0.01 -0.11 -0.04 0.97 0.72 1vkeE1 VAL 71 HG23 -0.08 0.00 0.01 -0.04 0.95 0.85 1vkeE1 GLN 72 H -0.04 0.66 -0.08 -0.55 8.47 8.48 1vkeE1 GLN 72 HA -0.03 0.01 0.40 -0.75 4.36 3.99 1vkeE1 GLN 72 HB2 -0.03 0.07 0.14 -0.04 2.15 2.29 1vkeE1 GLN 72 HB3 -0.01 -0.06 0.03 -0.04 2.02 1.94 1vkeE1 GLN 72 HG2 -0.01 0.01 0.06 -0.04 2.40 2.41 1vkeE1 GLN 72 HG3 -0.02 0.16 0.04 -0.04 2.39 2.53 1vkeE1 GLN 72 HE21 0.05 -0.18 -0.05 -0.04 6.97 6.74 1vkeE1 GLN 72 HE22 0.03 0.45 -0.04 -0.04 7.69 8.09 1vkeE1 GLU 73 H -0.02 0.46 -0.34 -0.55 8.60 8.16 1vkeE1 GLU 73 HA -0.01 0.09 0.62 -0.75 4.29 4.24 1vkeE1 GLU 73 HB2 -0.00 0.07 0.10 -0.04 2.09 2.21 1vkeE1 GLU 73 HB3 0.00 -0.19 0.15 -0.04 1.99 1.92 1vkeE1 GLU 73 HG2 -0.00 0.17 -0.01 -0.04 2.34 2.46 1vkeE1 GLU 73 HG3 0.02 -0.09 -0.13 -0.04 2.34 2.09 1vkeE1 GLY 74 H -0.03 0.53 -0.46 -0.55 8.43 7.93 1vkeE1 GLY 74 HA2 -0.03 0.06 0.26 -0.51 4.01 3.80 1vkeE1 GLY 74 HA3 -0.02 0.00 0.32 -0.51 4.01 3.80 1vkeE1 ALA 75 H -0.03 0.56 -0.05 -0.55 8.40 8.33 1vkeE1 ALA 75 HA -0.03 -0.03 0.54 -0.75 4.34 4.06 1vkeE1 ALA 75 HB3 -0.04 -0.03 -0.05 -0.04 1.41 1.25 1vkeE1 SER 76 H -0.06 0.04 0.20 -0.55 8.46 8.09 1vkeE1 SER 76 HA -0.08 0.26 0.69 -0.75 4.49 4.60 1vkeE1 SER 76 HB2 -0.07 -0.02 0.16 -0.04 3.95 3.98 1vkeE1 SER 76 HB3 -0.05 0.18 0.14 -0.04 3.93 4.16 1vkeE1 ASP 77 H -0.15 0.24 0.15 -0.55 8.40 8.09 1vkeE1 ASP 77 HA -0.49 0.12 0.44 -0.75 4.63 3.95 1vkeE1 ASP 77 HB2 -0.18 -0.01 0.13 -0.04 2.71 2.60 1vkeE1 ASP 77 HB3 -0.73 0.03 0.01 -0.04 2.70 1.97 1vkeE1 GLU 78 H -0.13 0.11 -0.14 -0.55 8.60 7.89 1vkeE1 GLU 78 HA 0.03 0.11 0.38 -0.75 4.29 4.05 1vkeE1 GLU 78 HB2 0.01 0.04 0.08 -0.04 2.09 2.17 1vkeE1 GLU 78 HB3 -0.02 -0.01 0.03 -0.04 1.99 1.95 1vkeE1 GLU 78 HG2 0.02 0.01 -0.16 -0.04 2.34 2.18 1vkeE1 GLU 78 HG3 0.07 0.00 0.04 -0.04 2.34 2.41 1vkeE1 GLU 79 H -0.09 0.07 -0.25 -0.55 8.60 7.79 1vkeE1 GLU 79 HA -0.02 0.07 0.44 -0.75 4.29 4.03 1vkeE1 GLU 79 HB2 -0.06 0.06 0.16 -0.04 2.09 2.21 1vkeE1 GLU 79 HB3 -0.03 0.05 0.00 -0.04 1.99 1.97 1vkeE1 GLU 79 HG2 -0.02 0.05 0.04 -0.04 2.34 2.37 1vkeE1 GLU 79 HG3 -0.03 -0.07 0.06 -0.04 2.34 2.26 1vkeE1 ILE 80 H -0.16 0.56 -0.14 -0.55 8.25 7.96 1vkeE1 ILE 80 HA -0.03 0.02 0.39 -0.75 4.18 3.80 1vkeE1 ILE 80 HB -0.34 0.08 0.12 -0.04 1.89 1.70 1vkeE1 ILE 80 HG12 -0.05 -0.02 -0.05 -0.04 1.49 1.33 1vkeE1 ILE 80 HG13 -0.10 -0.01 -0.08 -0.04 1.21 0.97 1vkeE1 ILE 80 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 1vkeE1 ILE 80 HD13 -0.11 -0.00 -0.20 -0.04 0.88 0.53 1vkeE1 PHE 81 H -0.24 0.65 -0.13 -0.55 8.34 8.07 1vkeE1 PHE 81 HA 0.01 0.01 0.35 -0.75 4.62 4.23 1vkeE1 PHE 81 HB2 0.00 0.05 0.11 -0.04 3.15 3.28 1vkeE1 PHE 81 HB3 0.01 -0.04 0.03 -0.04 3.06 3.02 1vkeE1 PHE 81 HD2 0.01 -0.04 -0.10 -0.04 7.28 7.10 1vkeE1 PHE 81 HE2 0.00 -0.01 -0.06 -0.04 7.38 7.27 1vkeE1 PHE 81 HZ -0.00 0.01 -0.03 -0.04 7.32 7.26 1vkeE1 GLU 82 H 0.09 0.54 -0.17 -0.55 8.60 8.51 1vkeE1 GLU 82 HA 0.07 0.01 0.41 -0.75 4.29 4.02 1vkeE1 GLU 82 HB2 0.03 0.10 0.18 -0.04 2.09 2.36 1vkeE1 GLU 82 HB3 0.03 -0.04 0.04 -0.04 1.99 1.98 1vkeE1 GLU 82 HG2 0.05 -0.04 0.03 -0.04 2.34 2.34 1vkeE1 GLU 82 HG3 0.06 0.18 0.09 -0.04 2.34 2.63 1vkeE1 ALA 83 H 0.04 0.51 -0.16 -0.55 8.40 8.24 1vkeE1 ALA 83 HA 0.03 0.03 0.59 -0.75 4.34 4.24 1vkeE1 ALA 83 HB3 0.02 0.04 0.10 -0.04 1.41 1.52 1vkeE1 LEU 84 H 0.09 0.59 -0.04 -0.55 8.37 8.47 1vkeE1 LEU 84 HA 0.06 0.01 0.37 -0.75 4.35 4.04 1vkeE1 LEU 84 HB2 0.15 0.07 0.10 -0.04 1.64 1.92 1vkeE1 LEU 84 HB3 0.09 -0.06 -0.01 -0.04 1.64 1.61 1vkeE1 LEU 84 HG 0.10 0.15 -0.00 -0.04 1.64 1.84 1vkeE1 LEU 84 HD13 0.22 -0.02 -0.12 -0.04 0.93 0.97 1vkeE1 LEU 84 HD23 0.07 -0.01 -0.06 -0.04 0.89 0.85 1vkeE1 ASP 85 H 0.07 0.55 -0.27 -0.55 8.40 8.20 1vkeE1 ASP 85 HA 0.03 -0.00 0.46 -0.75 4.63 4.36 1vkeE1 ASP 85 HB2 0.04 0.18 0.16 -0.04 2.71 3.05 1vkeE1 ASP 85 HB3 0.02 -0.04 -0.02 -0.04 2.70 2.62 1vkeE1 ILE 86 H 0.03 0.39 -0.22 -0.55 8.25 7.90 1vkeE1 ILE 86 HA 0.02 0.01 0.48 -0.75 4.18 3.94 1vkeE1 ILE 86 HB 0.02 0.19 0.22 -0.04 1.89 2.27 1vkeE1 ILE 86 HG12 0.01 -0.04 0.05 -0.04 1.49 1.47 1vkeE1 ILE 86 HG13 0.02 0.05 0.09 -0.04 1.21 1.33 1vkeE1 ILE 86 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.78 1vkeE1 ILE 86 HD13 0.01 -0.01 0.02 -0.04 0.88 0.86 1vkeE1 ALA 87 H 0.02 0.44 -0.09 -0.55 8.40 8.22 1vkeE1 ALA 87 HA 0.01 0.02 0.45 -0.75 4.34 4.08 1vkeE1 ALA 87 HB3 0.02 0.02 0.08 -0.04 1.41 1.50 1vkeE1 LEU 88 H 0.02 0.59 -0.20 -0.55 8.37 8.24 1vkeE1 LEU 88 HA 0.02 0.04 0.38 -0.75 4.35 4.04 1vkeE1 LEU 88 HB2 0.02 0.00 0.04 -0.04 1.64 1.66 1vkeE1 LEU 88 HB3 0.02 0.09 0.14 -0.04 1.64 1.85 1vkeE1 LEU 88 HG 0.01 0.00 -0.32 -0.04 1.64 1.29 1vkeE1 LEU 88 HD13 0.02 0.00 -0.10 -0.04 0.93 0.81 1vkeE1 LEU 88 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 1vkeE1 VAL 89 H 0.01 0.59 -0.09 -0.55 8.24 8.20 1vkeE1 VAL 89 HA 0.01 -0.01 0.47 -0.75 4.13 3.85 1vkeE1 VAL 89 HB 0.01 0.08 0.17 -0.04 2.12 2.34 1vkeE1 VAL 89 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.85 1vkeE1 VAL 89 HG23 0.01 0.01 0.05 -0.04 0.95 0.97 1vkeE1 VAL 90 H 0.01 0.54 -0.12 -0.55 8.24 8.12 1vkeE1 VAL 90 HA 0.01 0.01 0.35 -0.75 4.13 3.74 1vkeE1 VAL 90 HB 0.01 0.07 0.15 -0.04 2.12 2.31 1vkeE1 VAL 90 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.82 1vkeE1 VAL 90 HG23 0.01 -0.00 0.05 -0.04 0.95 0.96 1vkeE1 GLY 91 H 0.01 0.52 -0.11 -0.55 8.43 8.30 1vkeE1 GLY 91 HA2 0.00 0.06 0.52 -0.51 4.01 4.08 1vkeE1 GLY 91 HA3 0.00 0.04 0.37 -0.51 4.01 3.91 1vkeE1 GLY 92 H 0.01 0.42 -0.21 -0.55 8.43 8.11 1vkeE1 GLY 92 HA2 0.01 0.07 0.35 -0.51 4.01 3.93 1vkeE1 GLY 92 HA3 0.01 0.05 0.50 -0.51 4.01 4.07 1vkeE1 SER 93 H 0.01 0.17 0.19 -0.55 8.46 8.28 1vkeE1 SER 93 HA 0.02 0.08 0.39 -0.75 4.49 4.23 1vkeE1 SER 93 HB2 0.01 -0.00 0.14 -0.04 3.95 4.06 1vkeE1 SER 93 HB3 0.01 0.03 0.15 -0.04 3.93 4.08 1vkeE1 ILE 94 H 0.02 0.15 -0.20 -0.55 8.25 7.68 1vkeE1 ILE 94 HA 0.04 0.04 0.54 -0.75 4.18 4.04 1vkeE1 ILE 94 HB 0.05 0.04 0.07 -0.04 1.89 2.00 1vkeE1 ILE 94 HG12 0.02 -0.00 0.05 -0.04 1.49 1.51 1vkeE1 ILE 94 HG13 0.02 -0.16 0.09 -0.04 1.21 1.12 1vkeE1 ILE 94 HG23 0.02 -0.01 0.06 -0.04 0.93 0.96 1vkeE1 ILE 94 HD13 0.02 0.09 -0.04 -0.04 0.88 0.90 1vkeE1 VAL 95 H 0.04 0.58 -0.41 -0.55 8.24 7.90 1vkeE1 VAL 95 HA 0.14 0.11 0.66 -0.75 4.13 4.30 1vkeE1 VAL 95 HB 0.05 0.00 0.01 -0.04 2.12 2.14 1vkeE1 VAL 95 HG13 0.01 0.06 -0.14 -0.04 0.97 0.87 1vkeE1 VAL 95 HG23 0.03 0.09 -0.14 -0.04 0.95 0.89 1vkeE1 ILE 96 H 0.04 0.52 -0.24 -0.55 8.25 8.03 1vkeE1 ILE 96 HA 0.03 -0.04 0.27 -0.75 4.18 3.68 1vkeE1 ILE 96 HB 0.01 0.19 0.18 -0.04 1.89 2.22 1vkeE1 ILE 96 HG12 0.01 -0.05 0.03 -0.04 1.49 1.43 1vkeE1 ILE 96 HG13 0.02 0.02 0.12 -0.04 1.21 1.33 1vkeE1 ILE 96 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.76 1vkeE1 ILE 96 HD13 0.00 -0.00 0.05 -0.04 0.88 0.88 1vkeE1 PRO 97 HA -0.07 0.03 0.41 -0.51 4.44 4.30 1vkeE1 PRO 97 HB2 -0.29 0.07 0.03 -0.04 2.28 2.05 1vkeE1 PRO 97 HB3 -0.14 0.01 0.08 -0.04 2.02 1.93 1vkeE1 PRO 97 HG2 -0.03 0.08 0.06 -0.04 2.03 2.10 1vkeE1 PRO 97 HG3 -0.03 -0.00 0.05 -0.04 2.03 2.00 1vkeE1 PRO 97 HD2 0.05 0.37 -0.20 -0.04 3.68 3.87 1vkeE1 PRO 97 HD3 0.01 0.14 0.08 -0.04 3.65 3.84 1vkeE1 HIS 98 H 0.03 0.37 -0.29 -0.55 8.41 7.97 1vkeE1 HIS 98 HA 0.00 0.00 0.52 -0.75 4.63 4.40 1vkeE1 HIS 98 HB2 0.01 0.23 0.14 -0.04 3.26 3.60 1vkeE1 HIS 98 HB3 0.01 -0.08 0.00 -0.04 3.20 3.09 1vkeE1 HIS 98 HD2 0.00 0.20 0.11 -0.04 6.97 7.24 1vkeE1 HIS 98 HE1 -0.00 -0.01 0.00 -0.04 7.75 7.70 1vkeE1 LEU 99 H 0.08 0.58 -0.05 -0.55 8.37 8.43 1vkeE1 LEU 99 HA 0.07 -0.00 0.46 -0.75 4.35 4.13 1vkeE1 LEU 99 HB2 0.05 0.03 0.01 -0.04 1.64 1.69 1vkeE1 LEU 99 HB3 0.03 0.13 0.12 -0.04 1.64 1.87 1vkeE1 LEU 99 HG 0.01 -0.03 -0.24 -0.04 1.64 1.34 1vkeE1 LEU 99 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.91 1vkeE1 LEU 99 HD23 -0.00 0.00 -0.07 -0.04 0.89 0.78 1vkeE1 ARG 100 H 0.01 0.65 -0.12 -0.55 8.46 8.45 1vkeE1 ARG 100 HA 0.01 -0.00 0.43 -0.75 4.34 4.02 1vkeE1 ARG 100 HB2 -0.01 -0.01 0.09 -0.04 1.90 1.92 1vkeE1 ARG 100 HB3 -0.02 0.18 0.18 -0.04 1.80 2.09 1vkeE1 ARG 100 HG2 -0.01 0.00 -0.32 -0.04 1.67 1.30 1vkeE1 ARG 100 HG3 -0.00 -0.05 -0.01 -0.04 1.67 1.57 1vkeE1 ARG 100 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1vkeE1 ARG 100 HD3 -0.02 0.00 0.00 -0.04 3.22 3.16 1vkeE1 ARG 101 H -0.01 0.49 -0.15 -0.55 8.46 8.24 1vkeE1 ARG 101 HA 0.02 0.02 0.46 -0.75 4.34 4.09 1vkeE1 ARG 101 HB2 -0.01 0.11 0.17 -0.04 1.90 2.13 1vkeE1 ARG 101 HB3 -0.01 -0.05 0.02 -0.04 1.80 1.72 1vkeE1 ARG 101 HG2 -0.02 -0.05 0.04 -0.04 1.67 1.60 1vkeE1 ARG 101 HG3 -0.07 0.23 0.11 -0.04 1.67 1.90 1vkeE1 ARG 101 HD2 -0.04 -0.03 0.01 -0.04 3.22 3.11 1vkeE1 ARG 101 HD3 -0.05 -0.01 0.00 -0.04 3.22 3.12 1vkeE1 ALA 102 H 0.06 0.55 -0.24 -0.55 8.40 8.23 1vkeE1 ALA 102 HA 0.11 -0.01 0.38 -0.75 4.34 4.07 1vkeE1 ALA 102 HB3 0.09 0.03 0.07 -0.04 1.41 1.56 1vkeE1 VAL 103 H 0.08 0.64 -0.13 -0.55 8.24 8.29 1vkeE1 VAL 103 HA 0.17 -0.01 0.43 -0.75 4.13 3.96 1vkeE1 VAL 103 HB 0.04 0.12 0.15 -0.04 2.12 2.39 1vkeE1 VAL 103 HG13 0.06 -0.02 -0.08 -0.04 0.97 0.89 1vkeE1 VAL 103 HG23 0.08 0.01 0.01 -0.04 0.95 1.01 1vkeE1 GLY 104 H 0.07 0.55 -0.17 -0.55 8.43 8.33 1vkeE1 GLY 104 HA2 0.05 -0.01 0.37 -0.51 4.01 3.92 1vkeE1 GLY 104 HA3 0.07 0.10 0.32 -0.51 4.01 3.98 1vkeE1 PHE 105 H 0.21 0.57 -0.16 -0.55 8.34 8.41 1vkeE1 PHE 105 HA 0.01 0.02 0.44 -0.75 4.62 4.34 1vkeE1 PHE 105 HB2 -0.02 0.09 0.11 -0.04 3.15 3.30 1vkeE1 PHE 105 HB3 -0.01 0.09 0.12 -0.04 3.06 3.22 1vkeE1 PHE 105 HD2 -0.02 0.04 -0.06 -0.04 7.28 7.20 1vkeE1 PHE 105 HE2 -0.00 0.05 -0.14 -0.04 7.38 7.24 1vkeE1 PHE 105 HZ 0.07 -0.02 -0.04 -0.04 7.32 7.29 1vkeE1 LEU 106 H 0.12 0.65 -0.09 -0.55 8.37 8.50 1vkeE1 LEU 106 HA -0.12 -0.01 0.41 -0.75 4.35 3.88 1vkeE1 LEU 106 HB2 0.06 0.04 0.11 -0.04 1.64 1.81 1vkeE1 LEU 106 HB3 0.08 0.14 0.17 -0.04 1.64 2.00 1vkeE1 LEU 106 HG -0.03 -0.03 -0.16 -0.04 1.64 1.38 1vkeE1 LEU 106 HD13 -0.08 -0.02 0.01 -0.04 0.93 0.80 1vkeE1 LEU 106 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.74 1vkeE1 GLU 107 H 0.02 0.57 -0.24 -0.55 8.60 8.40 1vkeE1 GLU 107 HA -0.02 -0.03 0.42 -0.75 4.29 3.90 1vkeE1 GLU 107 HB2 0.01 0.17 0.18 -0.04 2.09 2.41 1vkeE1 GLU 107 HB3 -0.00 -0.05 0.02 -0.04 1.99 1.92 1vkeE1 GLU 107 HG2 0.03 -0.07 0.03 -0.04 2.34 2.29 1vkeE1 GLU 107 HG3 0.06 0.09 0.05 -0.04 2.34 2.50 1vkeE1 GLU 108 H -0.08 0.49 -0.15 -0.55 8.60 8.31 1vkeE1 GLU 108 HA -0.08 -0.00 0.50 -0.75 4.29 3.96 1vkeE1 GLU 108 HB2 -0.03 0.07 0.16 -0.04 2.09 2.24 1vkeE1 GLU 108 HB3 -0.28 0.17 0.19 -0.04 1.99 2.02 1vkeE1 GLU 108 HG2 -0.12 -0.04 -0.10 -0.04 2.34 2.04 1vkeE1 GLU 108 HG3 -0.03 -0.02 0.08 -0.04 2.34 2.33 1vkeE1 LEU 109 H -0.34 0.56 -0.09 -0.55 8.37 7.95 1vkeE1 LEU 109 HA -0.33 -0.01 0.43 -0.75 4.35 3.69 1vkeE1 LEU 109 HB2 -0.23 0.12 0.15 -0.04 1.64 1.64 1vkeE1 LEU 109 HB3 -0.23 -0.03 0.01 -0.04 1.64 1.35 1vkeE1 LEU 109 HG -0.83 0.20 0.03 -0.04 1.64 0.99 1vkeE1 LEU 109 HD13 -0.18 -0.01 -0.15 -0.04 0.93 0.55 1vkeE1 LEU 109 HD23 -0.41 -0.02 -0.02 -0.04 0.89 0.40 1vkeE1 ARG 110 H -0.13 0.65 -0.06 -0.55 8.46 8.36 1vkeE1 ARG 110 HA -0.09 0.01 0.50 -0.75 4.34 4.01 1vkeE1 ARG 110 HB2 -0.05 0.11 0.15 -0.04 1.90 2.06 1vkeE1 ARG 110 HB3 -0.05 -0.06 0.06 -0.04 1.80 1.71 1vkeE1 ARG 110 HG2 -0.08 0.19 0.04 -0.04 1.67 1.78 1vkeE1 ARG 110 HG3 -0.05 -0.08 0.01 -0.04 1.67 1.50 1vkeE1 ARG 110 HD2 -0.06 -0.02 0.04 -0.04 3.22 3.14 1vkeE1 ARG 110 HD3 -0.09 0.01 -0.03 -0.04 3.22 3.08 1vkeE1 GLU 111 H -0.09 0.52 -0.22 -0.55 8.60 8.27 1vkeE1 GLU 111 HA -0.05 0.01 0.52 -0.75 4.29 4.02 1vkeE1 GLU 111 HB2 -0.04 0.01 0.12 -0.04 2.09 2.14 1vkeE1 GLU 111 HB3 -0.06 0.12 0.22 -0.04 1.99 2.23 1vkeE1 GLU 111 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 1vkeE1 GLU 111 HG3 -0.04 -0.01 -0.13 -0.04 2.34 2.12 1vkeE1 MET 112 H -0.13 0.56 -0.02 -0.55 8.47 8.33 1vkeE1 MET 112 HA -0.09 -0.03 0.47 -0.75 4.52 4.12 1vkeE1 MET 112 HB2 -0.21 0.14 0.18 -0.04 2.15 2.21 1vkeE1 MET 112 HB3 -0.17 0.10 -0.06 -0.04 2.03 1.86 1vkeE1 MET 112 HG2 -0.13 -0.07 0.03 -0.04 2.63 2.42 1vkeE1 MET 112 HG3 -0.17 0.17 0.11 -0.04 2.56 2.63 1vkeE1 MET 112 HE3 -0.29 -0.00 -0.11 -0.04 2.10 1.65 1vkeE1 GLU 113 H -0.11 0.59 -0.10 -0.55 8.60 8.43 1vkeE1 GLU 113 HA -0.07 0.04 0.46 -0.75 4.29 3.97 1vkeE1 GLU 113 HB2 -0.09 0.07 0.16 -0.04 2.09 2.18 1vkeE1 GLU 113 HB3 -0.07 0.11 0.19 -0.04 1.99 2.18 1vkeE1 GLU 113 HG2 -0.05 -0.02 -0.10 -0.04 2.34 2.13 1vkeE1 GLU 113 HG3 -0.05 -0.02 0.03 -0.04 2.34 2.26 1vkeE1 LYS 114 H -0.05 0.68 -0.04 -0.55 8.42 8.45 1vkeE1 LYS 114 HA -0.03 -0.02 0.48 -0.75 4.32 3.99 1vkeE1 LYS 114 HB2 -0.03 0.00 0.16 -0.04 1.87 1.95 1vkeE1 LYS 114 HB3 -0.04 0.12 0.18 -0.04 1.79 2.02 1vkeE1 LYS 114 HG2 -0.02 0.02 -0.19 -0.04 1.46 1.22 1vkeE1 LYS 114 HG3 -0.02 -0.05 0.05 -0.04 1.46 1.39 1vkeE1 LYS 114 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.58 1vkeE1 LYS 114 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 1vkeE1 LYS 114 HE2 -0.03 0.07 0.04 -0.04 2.99 3.04 1vkeE1 LYS 114 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.88 1vkeE1 ASN 115 H -0.04 0.48 -0.29 -0.55 8.53 8.13 1vkeE1 ASN 115 HA -0.02 0.05 0.56 -0.75 4.76 4.59 1vkeE1 ASN 115 HB2 -0.04 0.07 0.16 -0.04 2.88 3.03 1vkeE1 ASN 115 HB3 -0.03 -0.08 0.13 -0.04 2.79 2.77 1vkeE1 ASN 115 HD21 -0.02 -0.09 -0.02 -0.04 7.03 6.86 1vkeE1 ASN 115 HD22 -0.03 -0.03 -0.09 -0.04 7.74 7.55 1vkeE1 GLY 116 H -0.04 0.42 -0.44 -0.55 8.43 7.83 1vkeE1 GLY 116 HA2 -0.03 0.02 0.27 -0.51 4.01 3.77 1vkeE1 GLY 116 HA3 -0.02 0.00 0.41 -0.51 4.01 3.89 1vkeE1 GLU 117 H -0.05 0.57 -0.09 -0.55 8.60 8.48 1vkeE1 GLU 117 HA -0.03 0.05 0.63 -0.75 4.29 4.19 1vkeE1 GLU 117 HB2 -0.07 -0.05 0.08 -0.04 2.09 2.00 1vkeE1 GLU 117 HB3 -0.04 -0.02 -0.02 -0.04 1.99 1.86 1vkeE1 GLU 117 HG2 -0.02 -0.02 -0.05 -0.04 2.34 2.21 1vkeE1 GLU 117 HG3 -0.03 0.14 -0.31 -0.04 2.34 2.10 1vkeE1 THR 118 H -0.02 0.11 0.12 -0.55 8.28 7.94 1vkeE1 THR 118 HA -0.03 0.05 0.26 -0.75 4.39 3.91 1vkeE1 THR 118 HB 0.01 -0.05 0.07 -0.04 4.32 4.30 1vkeE1 THR 118 HG23 0.01 -0.01 -0.25 -0.04 1.22 0.94 1vkeE1 ILE 119 H -0.05 0.18 0.14 -0.55 8.25 7.97 1vkeE1 ILE 119 HA -0.15 0.09 0.81 -0.75 4.18 4.17 1vkeE1 ILE 119 HB -0.07 0.01 0.18 -0.04 1.89 1.97 1vkeE1 ILE 119 HG12 -0.38 -0.06 0.01 -0.04 1.49 1.02 1vkeE1 ILE 119 HG13 -0.19 0.16 -0.15 -0.04 1.21 0.98 1vkeE1 ILE 119 HG23 -0.07 -0.01 -0.10 -0.04 0.93 0.71 1vkeE1 ILE 119 HD13 -0.14 0.02 0.01 -0.04 0.88 0.72 1vkeE1 SER 120 H 0.25 0.28 0.11 -0.55 8.46 8.55 1vkeE1 SER 120 HA 0.10 0.17 0.73 -0.75 4.49 4.74 1vkeE1 SER 120 HB2 0.06 0.03 -0.30 -0.04 3.95 3.69 1vkeE1 SER 120 HB3 0.09 -0.02 -0.12 -0.04 3.93 3.84 1vkeE1 LEU 121 H 0.08 0.23 0.02 -0.55 8.37 8.14 1vkeE1 LEU 121 HA 0.02 0.22 0.73 -0.75 4.35 4.56 1vkeE1 LEU 121 HB2 0.08 0.03 0.03 -0.04 1.64 1.74 1vkeE1 LEU 121 HB3 0.04 0.03 0.03 -0.04 1.64 1.71 1vkeE1 LEU 121 HG 0.13 -0.06 -0.34 -0.04 1.64 1.34 1vkeE1 LEU 121 HD13 0.08 0.01 -0.06 -0.04 0.93 0.92 1vkeE1 LEU 121 HD23 0.14 0.04 -0.10 -0.04 0.89 0.94