============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 6 1.040 -0.622 -6.050 -11.180 -99.200 -91.000 TRP6 6 1.020 -2.860 -5.635 -11.798 -99.200 -91.000 PHE 18 1.000 -12.192 -8.365 6.716 -99.200 -91.000 TRP 20 1.040 -3.464 -11.452 2.204 -99.200 -91.000 TRP6 20 1.020 -3.488 -9.361 3.296 -99.200 -91.000 TYR 24 0.840 -0.780 -1.953 -12.705 -99.200 -91.000 PHE 34 1.000 -4.697 0.759 -4.278 -99.200 -91.000 TYR 35 0.840 -5.234 3.595 -12.228 -99.200 -91.000 TYR 47 0.840 -11.920 1.307 -6.103 -99.200 -91.000 PHE 56 1.000 -0.138 12.835 8.501 -99.200 -91.000 HIS 57 0.900 7.645 7.336 9.650 -99.200 -91.000 TYR 67 0.840 -6.096 -10.021 13.482 -99.200 -91.000 PHE 78 1.000 4.196 -2.178 0.850 -99.200 -91.000 TYR 82 0.840 -3.875 6.904 3.036 -99.200 -91.000 TRP 106 1.040 5.504 -1.663 -4.602 -99.200 -91.000 TRP6 106 1.020 3.808 -0.092 -5.063 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rovA20 SER 1 HA -0.04 -0.06 0.12 -0.75 4.49 3.75 2rovA20 SER 1 HB2 -0.03 0.01 -0.03 -0.04 3.95 3.86 2rovA20 SER 1 HB3 -0.04 -0.09 0.09 -0.04 3.93 3.85 2rovA20 ARG 2 H -0.07 0.07 0.04 -0.55 8.46 7.95 2rovA20 ARG 2 HA -0.10 0.24 0.82 -0.75 4.34 4.54 2rovA20 ARG 2 HB2 -0.13 0.16 0.13 -0.04 1.90 2.02 2rovA20 ARG 2 HB3 -0.08 0.01 -0.07 -0.04 1.80 1.62 2rovA20 ARG 2 HG2 -0.08 -0.10 -0.24 -0.04 1.67 1.21 2rovA20 ARG 2 HG3 -0.08 0.14 -0.38 -0.04 1.67 1.32 2rovA20 ARG 2 HD2 -0.06 -0.09 -0.21 -0.04 3.22 2.83 2rovA20 ARG 2 HD3 -0.06 -0.02 -0.13 -0.04 3.22 2.98 2rovA20 LEU 3 H -0.22 0.23 0.09 -0.55 8.37 7.92 2rovA20 LEU 3 HA -0.44 0.03 0.38 -0.75 4.35 3.57 2rovA20 LEU 3 HB2 -0.43 0.03 0.11 -0.04 1.64 1.31 2rovA20 LEU 3 HB3 -0.55 0.02 0.23 -0.04 1.64 1.29 2rovA20 LEU 3 HG -2.54 -0.01 -0.14 -0.04 1.64 -1.09 2rovA20 LEU 3 HD13 -0.89 0.01 -0.10 -0.04 0.93 -0.09 2rovA20 LEU 3 HD23 -0.57 0.01 0.08 -0.04 0.89 0.37 2rovA20 GLU 4 H -0.17 0.27 0.46 -0.55 8.60 8.60 2rovA20 GLU 4 HA 0.14 0.37 1.14 -0.75 4.29 5.19 2rovA20 GLU 4 HB2 0.22 -0.07 0.07 -0.04 2.09 2.27 2rovA20 GLU 4 HB3 -0.01 -0.07 -0.13 -0.04 1.99 1.74 2rovA20 GLU 4 HG2 0.01 0.15 0.15 -0.04 2.34 2.60 2rovA20 GLU 4 HG3 0.16 -0.07 -0.16 -0.04 2.34 2.23 2rovA20 GLY 5 H 0.34 0.42 0.24 -0.55 8.43 8.89 2rovA20 GLY 5 HA2 -0.21 -0.00 0.28 -0.51 4.01 3.57 2rovA20 GLY 5 HA3 0.24 0.13 0.69 -0.51 4.01 4.56 2rovA20 TRP 6 H 0.23 0.18 0.12 -0.55 7.97 7.96 2rovA20 TRP 6 HA -0.05 0.30 0.87 -0.75 4.62 4.99 2rovA20 TRP 6 HB2 -0.08 -0.04 0.04 -0.04 3.23 3.11 2rovA20 TRP 6 HB3 -0.05 0.06 -0.29 -0.04 3.23 2.91 2rovA20 TRP 6 HD1 -0.21 -0.01 -0.04 -0.04 7.22 6.92 2rovA20 TRP 6 HE1 -0.35 0.02 -0.08 -0.04 10.20 9.74 2rovA20 TRP 6 HE3 0.03 0.27 -0.32 -0.04 7.59 7.53 2rovA20 TRP 6 HZ2 0.10 -0.03 -0.05 -0.04 7.44 7.43 2rovA20 TRP 6 HZ3 0.12 0.17 -0.07 -0.04 7.13 7.31 2rovA20 TRP 6 HH2 0.19 -0.23 -0.01 -0.04 7.19 7.11 2rovA20 LEU 7 H 0.07 0.62 0.25 -0.55 8.37 8.76 2rovA20 LEU 7 HA -0.12 0.20 0.97 -0.75 4.35 4.64 2rovA20 LEU 7 HB2 -0.27 0.04 0.01 -0.04 1.64 1.38 2rovA20 LEU 7 HB3 -0.35 0.01 -0.07 -0.04 1.64 1.19 2rovA20 LEU 7 HG -0.77 -0.10 -0.47 -0.04 1.64 0.26 2rovA20 LEU 7 HD13 -1.96 0.02 -0.15 -0.04 0.93 -1.21 2rovA20 LEU 7 HD23 -0.56 0.01 -0.20 -0.04 0.89 0.10 2rovA20 SER 8 H -0.14 0.73 0.26 -0.55 8.46 8.77 2rovA20 SER 8 HA 0.13 0.18 0.32 -0.75 4.49 4.37 2rovA20 SER 8 HB2 -0.23 0.24 0.12 -0.04 3.95 4.04 2rovA20 SER 8 HB3 0.00 -0.00 -0.09 -0.04 3.93 3.80 2rovA20 LEU 9 H 0.26 0.20 0.30 -0.55 8.37 8.58 2rovA20 LEU 9 HA 0.31 0.36 0.97 -0.75 4.35 5.24 2rovA20 LEU 9 HB2 0.12 -0.04 0.04 -0.04 1.64 1.72 2rovA20 LEU 9 HB3 0.13 0.07 0.06 -0.04 1.64 1.85 2rovA20 LEU 9 HG 0.16 0.12 -0.30 -0.04 1.64 1.57 2rovA20 LEU 9 HD13 0.17 0.03 -0.00 -0.04 0.93 1.09 2rovA20 LEU 9 HD23 0.19 -0.01 -0.05 -0.04 0.89 0.98 2rovA20 PRO 10 HA -0.40 0.18 0.35 -0.51 4.44 4.06 2rovA20 PRO 10 HB2 -0.17 0.05 0.12 -0.04 2.28 2.24 2rovA20 PRO 10 HB3 -0.21 0.02 0.11 -0.04 2.02 1.90 2rovA20 PRO 10 HG2 0.01 0.03 0.14 -0.04 2.03 2.17 2rovA20 PRO 10 HG3 0.00 0.03 0.12 -0.04 2.03 2.14 2rovA20 PRO 10 HD2 0.16 0.14 0.27 -0.04 3.68 4.20 2rovA20 PRO 10 HD3 0.37 0.12 0.18 -0.04 3.65 4.29 2rovA20 VAL 11 H -0.08 0.17 -0.02 -0.55 8.24 7.75 2rovA20 VAL 11 HA 0.06 0.19 0.45 -0.75 4.13 4.08 2rovA20 VAL 11 HB 0.05 0.06 -0.12 -0.04 2.12 2.07 2rovA20 VAL 11 HG13 -0.05 -0.05 -0.23 -0.04 0.97 0.60 2rovA20 VAL 11 HG23 0.02 0.04 -0.03 -0.04 0.95 0.93 2rovA20 ARG 12 H -0.00 0.19 -0.02 -0.55 8.46 8.08 2rovA20 ARG 12 HA -0.24 0.31 0.94 -0.75 4.34 4.60 2rovA20 ARG 12 HB2 -0.01 -0.01 0.07 -0.04 1.90 1.91 2rovA20 ARG 12 HB3 -0.11 0.03 -0.05 -0.04 1.80 1.63 2rovA20 ARG 12 HG2 -0.19 0.05 -0.04 -0.04 1.67 1.45 2rovA20 ARG 12 HG3 0.28 0.09 -0.42 -0.04 1.67 1.59 2rovA20 ARG 12 HD2 0.17 0.03 -0.07 -0.04 3.22 3.30 2rovA20 ARG 12 HD3 0.05 -0.03 -0.03 -0.04 3.22 3.17 2rovA20 ASN 13 H -0.16 0.09 -0.10 -0.55 8.53 7.81 2rovA20 ASN 13 HA -0.07 0.09 0.37 -0.75 4.76 4.39 2rovA20 ASN 13 HB2 -0.13 -0.10 0.03 -0.04 2.88 2.65 2rovA20 ASN 13 HB3 -0.07 0.07 -0.04 -0.04 2.79 2.71 2rovA20 ASN 13 HD21 -0.13 -0.03 -0.11 -0.04 7.03 6.72 2rovA20 ASN 13 HD22 -0.09 -0.03 0.00 -0.04 7.74 7.58 2rovA20 ASN 14 H -0.17 -0.03 -0.12 -0.55 8.53 7.66 2rovA20 ASN 14 HA -0.08 0.30 0.94 -0.75 4.76 5.16 2rovA20 ASN 14 HB2 -0.09 0.02 0.00 -0.04 2.88 2.77 2rovA20 ASN 14 HB3 -0.08 0.08 -0.01 -0.04 2.79 2.75 2rovA20 ASN 14 HD21 -0.11 0.03 0.02 -0.04 7.03 6.93 2rovA20 ASN 14 HD22 -0.13 0.11 -0.12 -0.04 7.74 7.56 2rovA20 THR 15 H -0.21 -0.08 0.10 -0.55 8.28 7.54 2rovA20 THR 15 HA -0.18 0.16 0.41 -0.75 4.39 4.02 2rovA20 THR 15 HB -0.08 0.29 0.09 -0.04 4.32 4.58 2rovA20 THR 15 HG23 -0.08 -0.02 -0.14 -0.04 1.22 0.94 2rovA20 LYS 16 H -0.16 0.09 0.11 -0.55 8.42 7.91 2rovA20 LYS 16 HA -0.13 0.26 0.76 -0.75 4.32 4.46 2rovA20 LYS 16 HB2 -0.08 -0.03 0.11 -0.04 1.87 1.83 2rovA20 LYS 16 HB3 -0.08 0.01 0.19 -0.04 1.79 1.86 2rovA20 LYS 16 HG2 -0.04 0.06 0.05 -0.04 1.46 1.49 2rovA20 LYS 16 HG3 -0.04 0.00 0.04 -0.04 1.46 1.42 2rovA20 LYS 16 HD2 -0.04 0.00 0.15 -0.04 1.69 1.76 2rovA20 LYS 16 HD3 -0.02 0.02 0.05 -0.04 1.68 1.69 2rovA20 LYS 16 HE2 -0.04 -0.00 0.05 -0.04 2.99 2.95 2rovA20 LYS 16 HE3 -0.05 -0.03 0.09 -0.04 2.99 2.96 2rovA20 LYS 17 H -0.57 0.17 -0.50 -0.55 8.42 6.96 2rovA20 LYS 17 HA -0.17 0.17 0.55 -0.75 4.32 4.11 2rovA20 LYS 17 HB2 -0.17 -0.08 -0.31 -0.04 1.87 1.27 2rovA20 LYS 17 HB3 -0.19 -0.08 -0.13 -0.04 1.79 1.35 2rovA20 LYS 17 HG2 -0.06 0.11 0.18 -0.04 1.46 1.65 2rovA20 LYS 17 HG3 -0.08 0.02 -0.01 -0.04 1.46 1.35 2rovA20 LYS 17 HD2 -0.10 -0.06 -0.12 -0.04 1.69 1.37 2rovA20 LYS 17 HD3 -0.04 0.04 -0.00 -0.04 1.68 1.64 2rovA20 LYS 17 HE2 -0.06 0.02 -0.05 -0.04 2.99 2.86 2rovA20 LYS 17 HE3 -0.08 -0.08 -0.12 -0.04 2.99 2.67 2rovA20 PHE 18 H -0.00 0.21 0.09 -0.55 8.34 8.08 2rovA20 PHE 18 HA -0.17 0.15 0.85 -0.75 4.62 4.69 2rovA20 PHE 18 HB2 -0.25 -0.08 0.11 -0.04 3.15 2.90 2rovA20 PHE 18 HB3 -0.23 0.14 -0.04 -0.04 3.06 2.89 2rovA20 PHE 18 HD2 -0.08 0.07 -0.15 -0.04 7.28 7.08 2rovA20 PHE 18 HE2 -0.04 -0.00 -0.11 -0.04 7.38 7.19 2rovA20 PHE 18 HZ -0.03 0.02 -0.03 -0.04 7.32 7.24 2rovA20 GLY 19 H -0.16 0.02 -0.13 -0.55 8.43 7.62 2rovA20 GLY 19 HA2 -0.46 0.18 0.63 -0.51 4.01 3.86 2rovA20 GLY 19 HA3 -0.19 -0.03 0.37 -0.51 4.01 3.65 2rovA20 TRP 20 H 0.02 0.22 0.16 -0.55 7.97 7.82 2rovA20 TRP 20 HA 0.03 0.34 0.70 -0.75 4.62 4.93 2rovA20 TRP 20 HB2 0.01 -0.02 -0.05 -0.04 3.23 3.13 2rovA20 TRP 20 HB3 0.01 -0.04 -0.07 -0.04 3.23 3.09 2rovA20 TRP 20 HD1 0.01 -0.03 -0.16 -0.04 7.22 7.00 2rovA20 TRP 20 HE1 0.02 -0.09 -0.11 -0.04 10.20 9.98 2rovA20 TRP 20 HE3 0.00 -0.08 -0.48 -0.04 7.59 6.99 2rovA20 TRP 20 HZ2 -0.01 -0.10 -0.11 -0.04 7.44 7.18 2rovA20 TRP 20 HZ3 -0.04 0.04 -0.19 -0.04 7.13 6.90 2rovA20 TRP 20 HH2 -0.04 0.01 -0.13 -0.04 7.19 6.99 2rovA20 VAL 21 H 0.32 0.21 0.22 -0.55 8.24 8.44 2rovA20 VAL 21 HA 0.13 0.12 0.79 -0.75 4.13 4.41 2rovA20 VAL 21 HB 0.08 -0.00 -0.12 -0.04 2.12 2.04 2rovA20 VAL 21 HG13 0.10 0.01 0.06 -0.04 0.97 1.09 2rovA20 VAL 21 HG23 0.07 0.01 -0.10 -0.04 0.95 0.90 2rovA20 LYS 22 H 0.10 0.13 0.04 -0.55 8.42 8.14 2rovA20 LYS 22 HA 0.17 0.38 0.09 -0.75 4.32 4.21 2rovA20 LYS 22 HB2 0.24 -0.02 -0.36 -0.04 1.87 1.69 2rovA20 LYS 22 HB3 0.08 -0.03 -0.10 -0.04 1.79 1.69 2rovA20 LYS 22 HG2 -0.00 -0.04 0.12 -0.04 1.46 1.50 2rovA20 LYS 22 HG3 0.07 -0.00 -0.00 -0.04 1.46 1.48 2rovA20 LYS 22 HD2 -0.03 0.02 -0.04 -0.04 1.69 1.60 2rovA20 LYS 22 HD3 -0.14 0.00 0.01 -0.04 1.68 1.51 2rovA20 LYS 22 HE2 -0.93 -0.01 -0.02 -0.04 2.99 2.00 2rovA20 LYS 22 HE3 -0.43 -0.02 -0.04 -0.04 2.99 2.47 2rovA20 LYS 23 H 0.26 0.78 0.50 -0.55 8.42 9.40 2rovA20 LYS 23 HA 0.46 0.12 0.89 -0.75 4.32 5.04 2rovA20 LYS 23 HB2 0.38 -0.02 0.11 -0.04 1.87 2.29 2rovA20 LYS 23 HB3 0.20 0.23 0.17 -0.04 1.79 2.34 2rovA20 LYS 23 HG2 0.14 0.15 -0.05 -0.04 1.46 1.65 2rovA20 LYS 23 HG3 -0.05 -0.02 0.01 -0.04 1.46 1.36 2rovA20 LYS 23 HD2 0.09 0.02 0.11 -0.04 1.69 1.87 2rovA20 LYS 23 HD3 0.13 -0.02 -0.17 -0.04 1.68 1.57 2rovA20 LYS 23 HE2 -0.02 -0.00 -0.05 -0.04 2.99 2.88 2rovA20 LYS 23 HE3 -0.15 0.00 -0.03 -0.04 2.99 2.78 2rovA20 TYR 24 H 0.18 0.13 0.01 -0.55 8.29 8.05 2rovA20 TYR 24 HA -0.86 0.26 0.55 -0.75 4.56 3.75 2rovA20 TYR 24 HB2 -1.23 -0.07 -0.09 -0.04 3.06 1.64 2rovA20 TYR 24 HB3 -0.29 -0.11 -0.01 -0.04 2.98 2.53 2rovA20 TYR 24 HD2 -0.57 0.02 -0.19 -0.04 7.15 6.37 2rovA20 TYR 24 HE2 -0.08 -0.05 -0.06 -0.04 6.85 6.62 2rovA20 VAL 25 H 0.03 0.65 0.48 -0.55 8.24 8.85 2rovA20 VAL 25 HA -0.04 0.20 1.05 -0.75 4.13 4.58 2rovA20 VAL 25 HB -0.12 -0.07 0.03 -0.04 2.12 1.93 2rovA20 VAL 25 HG13 -0.33 0.01 -0.08 -0.04 0.97 0.54 2rovA20 VAL 25 HG23 -0.28 -0.03 -0.12 -0.04 0.95 0.49 2rovA20 ILE 26 H 0.11 0.54 0.19 -0.55 8.25 8.53 2rovA20 ILE 26 HA 0.11 0.21 1.06 -0.75 4.18 4.81 2rovA20 ILE 26 HB 0.01 -0.03 0.05 -0.04 1.89 1.88 2rovA20 ILE 26 HG12 -0.04 -0.00 -0.28 -0.04 1.49 1.12 2rovA20 ILE 26 HG13 -0.12 -0.02 -0.40 -0.04 1.21 0.63 2rovA20 ILE 26 HG23 -0.07 0.02 -0.21 -0.04 0.93 0.63 2rovA20 ILE 26 HD13 -0.62 -0.00 -0.13 -0.04 0.88 0.08 2rovA20 VAL 27 H -0.11 0.86 0.16 -0.55 8.24 8.60 2rovA20 VAL 27 HA -0.00 -0.02 0.89 -0.75 4.13 4.24 2rovA20 VAL 27 HB -0.23 -0.04 0.21 -0.04 2.12 2.02 2rovA20 VAL 27 HG13 -0.03 0.05 -0.11 -0.04 0.97 0.83 2rovA20 VAL 27 HG23 0.02 0.02 -0.04 -0.04 0.95 0.91 2rovA20 SER 28 H -0.02 0.54 0.38 -0.55 8.46 8.81 2rovA20 SER 28 HA -0.05 0.03 0.39 -0.75 4.49 4.10 2rovA20 SER 28 HB2 -0.01 0.03 0.09 -0.04 3.95 4.01 2rovA20 SER 28 HB3 -0.02 -0.03 0.12 -0.04 3.93 3.95 2rovA20 SER 29 H -0.04 0.11 0.12 -0.55 8.46 8.10 2rovA20 SER 29 HA -0.05 0.12 0.37 -0.75 4.49 4.17 2rovA20 SER 29 HB2 -0.03 -0.08 0.09 -0.04 3.95 3.90 2rovA20 SER 29 HB3 -0.03 0.07 0.03 -0.04 3.93 3.96 2rovA20 LYS 30 H -0.03 -0.01 -0.35 -0.55 8.42 7.48 2rovA20 LYS 30 HA -0.03 0.29 0.66 -0.75 4.32 4.50 2rovA20 LYS 30 HB2 -0.02 -0.06 0.02 -0.04 1.87 1.77 2rovA20 LYS 30 HB3 -0.02 -0.06 0.20 -0.04 1.79 1.87 2rovA20 LYS 30 HG2 -0.02 -0.00 0.02 -0.04 1.46 1.42 2rovA20 LYS 30 HG3 -0.02 0.41 -0.23 -0.04 1.46 1.58 2rovA20 LYS 30 HD2 -0.02 0.06 -0.09 -0.04 1.69 1.60 2rovA20 LYS 30 HD3 -0.02 -0.10 -0.13 -0.04 1.68 1.38 2rovA20 LYS 30 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 2rovA20 LYS 30 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2rovA20 LYS 31 H -0.03 0.46 -0.23 -0.55 8.42 8.07 2rovA20 LYS 31 HA -0.03 -0.20 0.60 -0.75 4.32 3.93 2rovA20 LYS 31 HB2 -0.02 0.23 0.06 -0.04 1.87 2.10 2rovA20 LYS 31 HB3 -0.02 -0.11 -0.10 -0.04 1.79 1.52 2rovA20 LYS 31 HG2 -0.01 -0.04 -0.17 -0.04 1.46 1.19 2rovA20 LYS 31 HG3 -0.03 0.26 0.09 -0.04 1.46 1.74 2rovA20 LYS 31 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 2rovA20 LYS 31 HD3 -0.02 -0.00 -0.06 -0.04 1.68 1.55 2rovA20 LYS 31 HE2 -0.04 0.02 -0.19 -0.04 2.99 2.74 2rovA20 LYS 31 HE3 -0.04 -0.08 0.05 -0.04 2.99 2.88 2rovA20 ILE 32 H -0.03 0.59 0.30 -0.55 8.25 8.57 2rovA20 ILE 32 HA 0.00 0.09 0.95 -0.75 4.18 4.46 2rovA20 ILE 32 HB -0.03 -0.13 0.01 -0.04 1.89 1.70 2rovA20 ILE 32 HG12 0.03 0.07 -0.13 -0.04 1.49 1.41 2rovA20 ILE 32 HG13 -0.01 -0.12 -0.19 -0.04 1.21 0.85 2rovA20 ILE 32 HG23 0.01 0.03 -0.12 -0.04 0.93 0.81 2rovA20 ILE 32 HD13 0.07 0.02 -0.20 -0.04 0.88 0.72 2rovA20 LEU 33 H 0.02 0.57 0.38 -0.55 8.37 8.80 2rovA20 LEU 33 HA 0.01 0.19 1.12 -0.75 4.35 4.92 2rovA20 LEU 33 HB2 0.24 -0.04 0.10 -0.04 1.64 1.89 2rovA20 LEU 33 HB3 0.19 -0.03 0.08 -0.04 1.64 1.83 2rovA20 LEU 33 HG 0.03 -0.05 -0.60 -0.04 1.64 0.98 2rovA20 LEU 33 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.87 2rovA20 LEU 33 HD23 0.07 -0.00 -0.08 -0.04 0.89 0.84 2rovA20 PHE 34 H -0.02 0.32 0.30 -0.55 8.34 8.39 2rovA20 PHE 34 HA 0.15 0.20 1.03 -0.75 4.62 5.24 2rovA20 PHE 34 HB2 0.00 0.14 -0.07 -0.04 3.15 3.19 2rovA20 PHE 34 HB3 0.07 -0.13 -0.01 -0.04 3.06 2.95 2rovA20 PHE 34 HD2 0.09 0.01 -0.07 -0.04 7.28 7.28 2rovA20 PHE 34 HE2 0.07 0.00 -0.16 -0.04 7.38 7.25 2rovA20 PHE 34 HZ 0.02 0.01 -0.11 -0.04 7.32 7.19 2rovA20 TYR 35 H 0.60 0.76 0.31 -0.55 8.29 9.41 2rovA20 TYR 35 HA 0.16 0.06 0.99 -0.75 4.56 5.01 2rovA20 TYR 35 HB2 -0.03 0.07 0.03 -0.04 3.06 3.08 2rovA20 TYR 35 HB3 0.02 -0.17 0.17 -0.04 2.98 2.96 2rovA20 TYR 35 HD2 -0.00 0.02 -0.32 -0.04 7.15 6.80 2rovA20 TYR 35 HE2 -0.03 0.03 -0.22 -0.04 6.85 6.59 2rovA20 ASP 36 H 0.22 0.09 0.26 -0.55 8.40 8.42 2rovA20 ASP 36 HA 0.15 0.23 1.00 -0.75 4.63 5.26 2rovA20 ASP 36 HB2 -0.10 0.02 0.06 -0.04 2.71 2.65 2rovA20 ASP 36 HB3 0.04 -0.02 0.02 -0.04 2.70 2.69 2rovA20 SER 37 H 0.24 0.08 0.25 -0.55 8.46 8.48 2rovA20 SER 37 HA 0.64 0.19 0.48 -0.75 4.49 5.05 2rovA20 SER 37 HB2 0.17 -0.02 -0.13 -0.04 3.95 3.93 2rovA20 SER 37 HB3 0.20 -0.18 0.15 -0.04 3.93 4.07 2rovA20 GLU 38 H 0.37 0.26 0.18 -0.55 8.60 8.86 2rovA20 GLU 38 HA 0.06 0.14 0.47 -0.75 4.29 4.21 2rovA20 GLU 38 HB2 0.21 -0.00 0.17 -0.04 2.09 2.43 2rovA20 GLU 38 HB3 0.12 0.08 -0.01 -0.04 1.99 2.14 2rovA20 GLU 38 HG2 0.51 -0.03 0.02 -0.04 2.34 2.81 2rovA20 GLU 38 HG3 0.27 0.06 0.03 -0.04 2.34 2.66 2rovA20 GLN 39 H 0.13 0.08 -0.09 -0.55 8.47 8.04 2rovA20 GLN 39 HA 0.06 0.14 0.39 -0.75 4.36 4.19 2rovA20 GLN 39 HB2 0.06 0.10 0.00 -0.04 2.15 2.27 2rovA20 GLN 39 HB3 0.07 0.03 0.09 -0.04 2.02 2.17 2rovA20 GLN 39 HG2 0.11 -0.29 0.00 -0.04 2.40 2.18 2rovA20 GLN 39 HG3 0.07 0.11 -0.10 -0.04 2.39 2.43 2rovA20 GLN 39 HE21 0.09 -0.12 0.06 -0.04 6.97 6.96 2rovA20 GLN 39 HE22 0.06 0.07 0.03 -0.04 7.69 7.81 2rovA20 ASP 40 H 0.11 0.02 -0.33 -0.55 8.40 7.65 2rovA20 ASP 40 HA 0.10 0.16 0.46 -0.75 4.63 4.59 2rovA20 ASP 40 HB2 0.12 -0.09 0.11 -0.04 2.71 2.82 2rovA20 ASP 40 HB3 0.23 -0.04 0.08 -0.04 2.70 2.93 2rovA20 LYS 41 H 0.06 0.20 -0.29 -0.55 8.42 7.84 2rovA20 LYS 41 HA -0.03 0.06 0.37 -0.75 4.32 3.97 2rovA20 LYS 41 HB2 -0.32 0.02 0.16 -0.04 1.87 1.69 2rovA20 LYS 41 HB3 -0.24 0.08 0.05 -0.04 1.79 1.64 2rovA20 LYS 41 HG2 -1.87 -0.01 -0.04 -0.04 1.46 -0.50 2rovA20 LYS 41 HG3 -0.97 -0.03 -0.06 -0.04 1.46 0.36 2rovA20 LYS 41 HD2 -0.29 0.03 -0.20 -0.04 1.69 1.19 2rovA20 LYS 41 HD3 -0.52 0.01 -0.07 -0.04 1.68 1.06 2rovA20 LYS 41 HE2 -0.35 -0.03 -0.07 -0.04 2.99 2.50 2rovA20 LYS 41 HE3 -0.21 0.03 -0.10 -0.04 2.99 2.67 2rovA20 GLU 42 H -0.01 0.51 -0.09 -0.55 8.60 8.47 2rovA20 GLU 42 HA -0.02 0.05 0.38 -0.75 4.29 3.94 2rovA20 GLU 42 HB2 0.02 0.09 0.05 -0.04 2.09 2.21 2rovA20 GLU 42 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 2rovA20 GLU 42 HG2 -0.02 -0.05 0.09 -0.04 2.34 2.33 2rovA20 GLU 42 HG3 0.02 -0.02 0.02 -0.04 2.34 2.32 2rovA20 GLN 43 H 0.05 0.16 -0.64 -0.55 8.47 7.50 2rovA20 GLN 43 HA 0.03 0.09 0.48 -0.75 4.36 4.21 2rovA20 GLN 43 HB2 0.06 0.05 0.14 -0.04 2.15 2.35 2rovA20 GLN 43 HB3 0.06 -0.01 0.02 -0.04 2.02 2.04 2rovA20 GLN 43 HG2 0.03 -0.02 0.00 -0.04 2.40 2.38 2rovA20 GLN 43 HG3 0.04 -0.05 0.02 -0.04 2.39 2.36 2rovA20 GLN 43 HE21 0.02 0.05 0.07 -0.04 6.97 7.07 2rovA20 GLN 43 HE22 0.02 -0.02 0.04 -0.04 7.69 7.69 2rovA20 SER 44 H 0.07 0.43 -0.60 -0.55 8.46 7.81 2rovA20 SER 44 HA 0.12 0.02 0.28 -0.75 4.49 4.15 2rovA20 SER 44 HB2 0.03 0.01 -0.38 -0.04 3.95 3.57 2rovA20 SER 44 HB3 0.04 0.04 0.23 -0.04 3.93 4.20 2rovA20 ASN 45 H 0.15 0.28 -0.27 -0.55 8.53 8.14 2rovA20 ASN 45 HA 0.02 0.25 0.87 -0.75 4.76 5.15 2rovA20 ASN 45 HB2 0.06 0.02 -0.08 -0.04 2.88 2.83 2rovA20 ASN 45 HB3 0.06 -0.12 0.13 -0.04 2.79 2.82 2rovA20 ASN 45 HD21 0.03 0.13 -0.13 -0.04 7.03 7.02 2rovA20 ASN 45 HD22 0.02 -0.06 -0.02 -0.04 7.74 7.64 2rovA20 PRO 46 HA -1.21 -0.02 0.44 -0.51 4.44 3.15 2rovA20 PRO 46 HB2 -0.27 -0.02 -0.12 -0.04 2.28 1.83 2rovA20 PRO 46 HB3 -0.45 -0.02 0.01 -0.04 2.02 1.51 2rovA20 PRO 46 HG2 -0.10 0.02 0.05 -0.04 2.03 1.96 2rovA20 PRO 46 HG3 -0.05 0.04 0.00 -0.04 2.03 1.98 2rovA20 PRO 46 HD2 -0.03 0.15 0.19 -0.04 3.68 3.95 2rovA20 PRO 46 HD3 0.03 0.17 -0.28 -0.04 3.65 3.52 2rovA20 TYR 47 H -0.23 0.20 0.45 -0.55 8.29 8.16 2rovA20 TYR 47 HA -0.09 0.04 0.37 -0.75 4.56 4.13 2rovA20 TYR 47 HB2 -0.06 -0.13 0.09 -0.04 3.06 2.92 2rovA20 TYR 47 HB3 -0.09 0.03 -0.14 -0.04 2.98 2.74 2rovA20 TYR 47 HD2 -0.14 0.01 -0.08 -0.04 7.15 6.89 2rovA20 TYR 47 HE2 -0.09 -0.00 -0.04 -0.04 6.85 6.67 2rovA20 MET 48 H -0.05 0.35 -0.09 -0.55 8.47 8.13 2rovA20 MET 48 HA -0.16 0.14 0.54 -0.75 4.52 4.29 2rovA20 MET 48 HB2 -0.30 0.06 -0.34 -0.04 2.15 1.52 2rovA20 MET 48 HB3 0.13 -0.07 -0.11 -0.04 2.03 1.94 2rovA20 MET 48 HG2 -0.05 0.00 -0.21 -0.04 2.63 2.33 2rovA20 MET 48 HG3 -0.15 0.06 0.03 -0.04 2.56 2.45 2rovA20 MET 48 HE3 0.25 -0.01 -0.21 -0.04 2.10 2.09 2rovA20 VAL 49 H -0.08 0.24 0.09 -0.55 8.24 7.94 2rovA20 VAL 49 HA -0.03 0.20 1.07 -0.75 4.13 4.62 2rovA20 VAL 49 HB -0.06 -0.05 -0.04 -0.04 2.12 1.92 2rovA20 VAL 49 HG13 -0.06 -0.01 0.05 -0.04 0.97 0.91 2rovA20 VAL 49 HG23 -0.03 0.02 -0.07 -0.04 0.95 0.82 2rovA20 LEU 50 H -0.06 0.45 0.13 -0.55 8.37 8.35 2rovA20 LEU 50 HA -0.17 0.22 0.89 -0.75 4.35 4.53 2rovA20 LEU 50 HB2 -0.13 -0.05 -0.13 -0.04 1.64 1.28 2rovA20 LEU 50 HB3 -0.40 0.03 -0.06 -0.04 1.64 1.17 2rovA20 LEU 50 HG -0.17 -0.06 -0.50 -0.04 1.64 0.87 2rovA20 LEU 50 HD13 0.00 -0.00 -0.25 -0.04 0.93 0.64 2rovA20 LEU 50 HD23 -0.99 0.02 -0.20 -0.04 0.89 -0.32 2rovA20 ASP 51 H -0.12 0.23 0.11 -0.55 8.40 8.07 2rovA20 ASP 51 HA -0.05 0.15 0.87 -0.75 4.63 4.84 2rovA20 ASP 51 HB2 -0.07 0.04 0.21 -0.04 2.71 2.86 2rovA20 ASP 51 HB3 -0.05 -0.04 0.09 -0.04 2.70 2.66 2rovA20 ILE 52 H -0.03 0.22 0.05 -0.55 8.25 7.94 2rovA20 ILE 52 HA -0.00 0.09 0.27 -0.75 4.18 3.78 2rovA20 ILE 52 HB -0.02 -0.02 -0.18 -0.04 1.89 1.63 2rovA20 ILE 52 HG12 0.00 0.02 -0.15 -0.04 1.49 1.32 2rovA20 ILE 52 HG13 -0.02 -0.26 -0.15 -0.04 1.21 0.74 2rovA20 ILE 52 HG23 -0.01 0.06 -0.24 -0.04 0.93 0.70 2rovA20 ILE 52 HD13 -0.03 0.07 -0.26 -0.04 0.88 0.61 2rovA20 ASP 53 H -0.04 0.02 -0.34 -0.55 8.40 7.50 2rovA20 ASP 53 HA -0.03 0.15 0.56 -0.75 4.63 4.55 2rovA20 ASP 53 HB2 -0.03 0.03 0.09 -0.04 2.71 2.76 2rovA20 ASP 53 HB3 -0.04 -0.04 0.02 -0.04 2.70 2.60 2rovA20 LYS 54 H -0.07 0.11 -0.33 -0.55 8.42 7.57 2rovA20 LYS 54 HA -0.18 0.11 0.55 -0.75 4.32 4.04 2rovA20 LYS 54 HB2 -0.08 0.06 0.18 -0.04 1.87 1.99 2rovA20 LYS 54 HB3 -0.11 -0.07 0.12 -0.04 1.79 1.69 2rovA20 LYS 54 HG2 -0.08 0.03 0.02 -0.04 1.46 1.40 2rovA20 LYS 54 HG3 -0.06 -0.09 0.05 -0.04 1.46 1.32 2rovA20 LYS 54 HD2 -0.03 -0.04 0.03 -0.04 1.69 1.61 2rovA20 LYS 54 HD3 -0.04 0.17 0.08 -0.04 1.68 1.86 2rovA20 LYS 54 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.90 2rovA20 LYS 54 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2rovA20 LEU 55 H -0.07 0.13 -0.45 -0.55 8.37 7.44 2rovA20 LEU 55 HA 0.01 0.00 0.46 -0.75 4.35 4.07 2rovA20 LEU 55 HB2 0.01 0.15 -0.01 -0.04 1.64 1.74 2rovA20 LEU 55 HB3 0.07 -0.08 -0.02 -0.04 1.64 1.56 2rovA20 LEU 55 HG 0.02 -0.01 0.07 -0.04 1.64 1.68 2rovA20 LEU 55 HD13 0.07 -0.01 -0.10 -0.04 0.93 0.86 2rovA20 LEU 55 HD23 0.17 -0.01 -0.19 -0.04 0.89 0.81 2rovA20 PHE 56 H 0.14 0.52 0.31 -0.55 8.34 8.76 2rovA20 PHE 56 HA 0.07 0.23 0.94 -0.75 4.62 5.11 2rovA20 PHE 56 HB2 0.05 -0.04 -0.03 -0.04 3.15 3.10 2rovA20 PHE 56 HB3 0.05 -0.03 -0.03 -0.04 3.06 3.00 2rovA20 PHE 56 HD2 0.04 -0.02 -0.12 -0.04 7.28 7.14 2rovA20 PHE 56 HE2 0.04 -0.10 -0.01 -0.04 7.38 7.27 2rovA20 PHE 56 HZ 0.03 0.04 0.15 -0.04 7.32 7.50 2rovA20 HIS 57 H 0.24 0.15 0.22 -0.55 8.41 8.46 2rovA20 HIS 57 HA 0.08 0.12 0.43 -0.75 4.63 4.51 2rovA20 HIS 57 HB2 0.10 0.07 -0.44 -0.04 3.26 2.96 2rovA20 HIS 57 HB3 0.07 -0.08 -0.10 -0.04 3.20 3.05 2rovA20 HIS 57 HD2 0.06 0.17 0.16 -0.04 6.97 7.31 2rovA20 HIS 57 HE1 0.03 -0.05 -0.01 -0.04 7.75 7.67 2rovA20 VAL 58 H -0.25 0.27 0.16 -0.55 8.24 7.88 2rovA20 VAL 58 HA 0.06 0.23 1.17 -0.75 4.13 4.83 2rovA20 VAL 58 HB -0.01 0.04 0.12 -0.04 2.12 2.23 2rovA20 VAL 58 HG13 0.14 0.03 -0.07 -0.04 0.97 1.04 2rovA20 VAL 58 HG23 0.08 -0.03 -0.24 -0.04 0.95 0.72 2rovA20 ARG 59 H 0.07 0.57 0.34 -0.55 8.46 8.88 2rovA20 ARG 59 HA 0.00 0.10 0.59 -0.75 4.34 4.28 2rovA20 ARG 59 HB2 0.03 0.04 0.09 -0.04 1.90 2.02 2rovA20 ARG 59 HB3 -0.03 0.10 -0.09 -0.04 1.80 1.74 2rovA20 ARG 59 HG2 0.06 -0.06 -0.06 -0.04 1.67 1.58 2rovA20 ARG 59 HG3 0.06 0.06 -0.13 -0.04 1.67 1.62 2rovA20 ARG 59 HD2 0.15 0.01 -0.10 -0.04 3.22 3.24 2rovA20 ARG 59 HD3 0.18 -0.02 -0.31 -0.04 3.22 3.04 2rovA20 PRO 60 HA 0.14 -0.01 0.59 -0.51 4.44 4.65 2rovA20 PRO 60 HB2 0.04 0.14 0.02 -0.04 2.28 2.44 2rovA20 PRO 60 HB3 0.05 0.03 0.10 -0.04 2.02 2.16 2rovA20 PRO 60 HG2 0.03 0.01 0.07 -0.04 2.03 2.09 2rovA20 PRO 60 HG3 0.01 0.02 0.08 -0.04 2.03 2.11 2rovA20 PRO 60 HD2 0.02 0.10 0.25 -0.04 3.68 4.01 2rovA20 PRO 60 HD3 0.01 0.13 0.17 -0.04 3.65 3.92 2rovA20 VAL 61 H 0.05 0.70 0.47 -0.55 8.24 8.91 2rovA20 VAL 61 HA 0.02 0.11 0.74 -0.75 4.13 4.24 2rovA20 VAL 61 HB -0.01 -0.10 0.09 -0.04 2.12 2.06 2rovA20 VAL 61 HG13 -0.00 -0.00 -0.22 -0.04 0.97 0.71 2rovA20 VAL 61 HG23 -0.02 -0.01 -0.16 -0.04 0.95 0.72 2rovA20 THR 62 H -0.00 0.07 0.16 -0.55 8.28 7.96 2rovA20 THR 62 HA 0.00 0.31 0.85 -0.75 4.39 4.80 2rovA20 THR 62 HB 0.00 -0.07 0.17 -0.04 4.32 4.37 2rovA20 THR 62 HG23 0.01 0.06 -0.15 -0.04 1.22 1.09 2rovA20 GLN 63 H -0.00 0.21 0.13 -0.55 8.47 8.27 2rovA20 GLN 63 HA -0.01 0.06 0.30 -0.75 4.36 3.95 2rovA20 GLN 63 HB2 0.01 0.00 0.11 -0.04 2.15 2.23 2rovA20 GLN 63 HB3 0.00 0.01 0.04 -0.04 2.02 2.03 2rovA20 GLN 63 HG2 0.02 0.01 -0.03 -0.04 2.40 2.36 2rovA20 GLN 63 HG3 0.00 0.12 0.01 -0.04 2.39 2.48 2rovA20 GLN 63 HE21 0.02 0.08 -0.19 -0.04 6.97 6.84 2rovA20 GLN 63 HE22 0.04 -0.11 -0.35 -0.04 7.69 7.23 2rovA20 THR 64 H -0.02 -0.04 -0.45 -0.55 8.28 7.22 2rovA20 THR 64 HA -0.04 0.16 0.43 -0.75 4.39 4.19 2rovA20 THR 64 HB -0.01 0.06 0.00 -0.04 4.32 4.33 2rovA20 THR 64 HG23 0.00 0.00 -0.01 -0.04 1.22 1.18 2rovA20 ASP 65 H -0.06 0.26 -0.30 -0.55 8.40 7.75 2rovA20 ASP 65 HA -0.09 0.05 0.37 -0.75 4.63 4.20 2rovA20 ASP 65 HB2 -0.03 -0.17 0.12 -0.04 2.71 2.58 2rovA20 ASP 65 HB3 -0.03 0.07 -0.04 -0.04 2.70 2.66 2rovA20 VAL 66 H -0.18 0.22 -0.49 -0.55 8.24 7.25 2rovA20 VAL 66 HA -0.61 0.19 0.77 -0.75 4.13 3.72 2rovA20 VAL 66 HB 0.02 -0.32 0.05 -0.04 2.12 1.83 2rovA20 VAL 66 HG13 0.16 0.06 -0.16 -0.04 0.97 0.99 2rovA20 VAL 66 HG23 0.03 0.02 -0.19 -0.04 0.95 0.76 2rovA20 TYR 67 H -0.00 -0.05 0.09 -0.55 8.29 7.78 2rovA20 TYR 67 HA 0.04 0.27 0.78 -0.75 4.56 4.89 2rovA20 TYR 67 HB2 0.02 -0.06 0.10 -0.04 3.06 3.08 2rovA20 TYR 67 HB3 0.02 0.06 0.06 -0.04 2.98 3.09 2rovA20 TYR 67 HD2 0.02 -0.07 0.00 -0.04 7.15 7.06 2rovA20 TYR 67 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.78 2rovA20 ARG 68 H 0.32 0.12 0.19 -0.55 8.46 8.53 2rovA20 ARG 68 HA 0.10 0.13 0.47 -0.75 4.34 4.28 2rovA20 ARG 68 HB2 0.06 0.02 0.11 -0.04 1.90 2.05 2rovA20 ARG 68 HB3 0.07 0.02 0.15 -0.04 1.80 2.00 2rovA20 ARG 68 HG2 0.06 -0.00 0.08 -0.04 1.67 1.77 2rovA20 ARG 68 HG3 0.18 -0.15 0.17 -0.04 1.67 1.83 2rovA20 ARG 68 HD2 -0.07 0.20 0.02 -0.04 3.22 3.32 2rovA20 ARG 68 HD3 0.09 0.00 -0.38 -0.04 3.22 2.89 2rovA20 ALA 69 H 0.14 -0.21 -0.48 -0.55 8.40 7.30 2rovA20 ALA 69 HA 0.24 0.06 0.25 -0.75 4.34 4.14 2rovA20 ALA 69 HB3 0.22 -0.01 -0.05 -0.04 1.41 1.53 2rovA20 ASP 70 H 0.13 0.11 0.10 -0.55 8.40 8.20 2rovA20 ASP 70 HA 0.06 0.32 0.96 -0.75 4.63 5.22 2rovA20 ASP 70 HB2 0.08 0.11 -0.01 -0.04 2.71 2.85 2rovA20 ASP 70 HB3 0.05 -0.18 0.08 -0.04 2.70 2.61 2rovA20 ALA 71 H 0.04 0.29 0.13 -0.55 8.40 8.31 2rovA20 ALA 71 HA 0.02 0.08 0.33 -0.75 4.34 4.02 2rovA20 ALA 71 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 2rovA20 LYS 72 H 0.02 0.00 -0.50 -0.55 8.42 7.39 2rovA20 LYS 72 HA 0.00 0.15 0.50 -0.75 4.32 4.21 2rovA20 LYS 72 HB2 0.01 -0.04 0.01 -0.04 1.87 1.81 2rovA20 LYS 72 HB3 0.00 0.05 0.01 -0.04 1.79 1.81 2rovA20 LYS 72 HG2 0.01 0.05 0.00 -0.04 1.46 1.48 2rovA20 LYS 72 HG3 0.01 -0.08 -0.02 -0.04 1.46 1.33 2rovA20 LYS 72 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2rovA20 LYS 72 HD3 0.01 0.03 0.00 -0.04 1.68 1.68 2rovA20 LYS 72 HE2 0.02 -0.05 0.01 -0.04 2.99 2.93 2rovA20 LYS 72 HE3 0.01 0.03 0.00 -0.04 2.99 3.00 2rovA20 GLU 73 H 0.01 0.19 -0.16 -0.55 8.60 8.09 2rovA20 GLU 73 HA -0.07 0.14 0.49 -0.75 4.29 4.10 2rovA20 GLU 73 HB2 0.02 -0.05 0.10 -0.04 2.09 2.12 2rovA20 GLU 73 HB3 -0.16 0.02 -0.04 -0.04 1.99 1.77 2rovA20 GLU 73 HG2 0.02 -0.10 0.02 -0.04 2.34 2.25 2rovA20 GLU 73 HG3 0.03 0.00 -0.01 -0.04 2.34 2.32 2rovA20 ILE 74 H 0.00 0.39 -0.18 -0.55 8.25 7.91 2rovA20 ILE 74 HA -0.02 0.00 0.20 -0.75 4.18 3.61 2rovA20 ILE 74 HB 0.00 0.18 0.03 -0.04 1.89 2.07 2rovA20 ILE 74 HG12 0.02 0.09 -0.15 -0.04 1.49 1.41 2rovA20 ILE 74 HG13 0.01 -0.06 -0.12 -0.04 1.21 1.00 2rovA20 ILE 74 HG23 -0.00 0.03 -0.42 -0.04 0.93 0.50 2rovA20 ILE 74 HD13 0.03 0.00 -0.23 -0.04 0.88 0.64 2rovA20 PRO 75 HA 0.01 0.13 0.41 -0.51 4.44 4.48 2rovA20 PRO 75 HB2 0.00 -0.04 0.02 -0.04 2.28 2.22 2rovA20 PRO 75 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 2rovA20 PRO 75 HG2 -0.01 0.20 -0.02 -0.04 2.03 2.16 2rovA20 PRO 75 HG3 0.00 -0.02 0.08 -0.04 2.03 2.05 2rovA20 PRO 75 HD2 -0.01 -0.14 -0.82 -0.04 3.68 2.67 2rovA20 PRO 75 HD3 0.00 0.17 0.09 -0.04 3.65 3.87 2rovA20 ARG 76 H -0.03 0.40 -0.75 -0.55 8.46 7.52 2rovA20 ARG 76 HA 0.02 0.07 0.77 -0.75 4.34 4.44 2rovA20 ARG 76 HB2 -0.10 0.06 0.07 -0.04 1.90 1.90 2rovA20 ARG 76 HB3 -0.04 0.07 -0.01 -0.04 1.80 1.77 2rovA20 ARG 76 HG2 -0.01 -0.19 -0.19 -0.04 1.67 1.24 2rovA20 ARG 76 HG3 -0.03 0.30 0.04 -0.04 1.67 1.94 2rovA20 ARG 76 HD2 -0.05 0.24 -0.26 -0.04 3.22 3.11 2rovA20 ARG 76 HD3 -0.02 -0.36 -0.07 -0.04 3.22 2.74 2rovA20 ILE 77 H -0.02 0.48 -0.20 -0.55 8.25 7.96 2rovA20 ILE 77 HA -0.15 0.21 1.09 -0.75 4.18 4.57 2rovA20 ILE 77 HB -0.08 0.07 0.07 -0.04 1.89 1.90 2rovA20 ILE 77 HG12 -0.57 -0.10 -0.15 -0.04 1.49 0.63 2rovA20 ILE 77 HG13 -0.24 0.16 -0.29 -0.04 1.21 0.80 2rovA20 ILE 77 HG23 -0.21 0.00 -0.24 -0.04 0.93 0.45 2rovA20 ILE 77 HD13 -0.16 -0.05 -0.27 -0.04 0.88 0.35 2rovA20 PHE 78 H -0.41 0.54 0.30 -0.55 8.34 8.22 2rovA20 PHE 78 HA -0.02 0.02 1.07 -0.75 4.62 4.93 2rovA20 PHE 78 HB2 0.01 0.07 -0.11 -0.04 3.15 3.08 2rovA20 PHE 78 HB3 -0.01 0.02 -0.10 -0.04 3.06 2.92 2rovA20 PHE 78 HD2 -0.01 0.01 -0.16 -0.04 7.28 7.07 2rovA20 PHE 78 HE2 -0.07 -0.03 -0.14 -0.04 7.38 7.10 2rovA20 PHE 78 HZ -0.69 -0.04 -0.13 -0.04 7.32 6.41 2rovA20 GLN 79 H 0.13 0.66 0.29 -0.55 8.47 9.00 2rovA20 GLN 79 HA -0.05 0.38 1.06 -0.75 4.36 5.00 2rovA20 GLN 79 HB2 -0.01 -0.05 -0.13 -0.04 2.15 1.92 2rovA20 GLN 79 HB3 0.03 0.09 0.04 -0.04 2.02 2.13 2rovA20 GLN 79 HG2 -0.01 -0.00 -0.29 -0.04 2.40 2.06 2rovA20 GLN 79 HG3 -0.03 -0.06 -0.20 -0.04 2.39 2.06 2rovA20 GLN 79 HE21 -0.02 -0.02 -0.11 -0.04 6.97 6.79 2rovA20 GLN 79 HE22 -0.01 0.01 -0.08 -0.04 7.69 7.57 2rovA20 ILE 80 H 0.01 0.28 0.25 -0.55 8.25 8.24 2rovA20 ILE 80 HA 0.09 0.23 1.06 -0.75 4.18 4.81 2rovA20 ILE 80 HB 0.17 -0.05 0.10 -0.04 1.89 2.07 2rovA20 ILE 80 HG12 0.23 0.03 -0.14 -0.04 1.49 1.57 2rovA20 ILE 80 HG13 0.24 -0.01 -0.73 -0.04 1.21 0.67 2rovA20 ILE 80 HG23 0.20 0.01 -0.18 -0.04 0.93 0.92 2rovA20 ILE 80 HD13 0.25 0.01 -0.17 -0.04 0.88 0.94 2rovA20 LEU 81 H 0.07 0.56 0.28 -0.55 8.37 8.73 2rovA20 LEU 81 HA -0.23 0.23 0.91 -0.75 4.35 4.51 2rovA20 LEU 81 HB2 0.02 -0.04 0.02 -0.04 1.64 1.60 2rovA20 LEU 81 HB3 0.15 -0.04 0.18 -0.04 1.64 1.89 2rovA20 LEU 81 HG 0.23 0.02 -0.27 -0.04 1.64 1.58 2rovA20 LEU 81 HD13 -0.03 0.06 -0.22 -0.04 0.93 0.70 2rovA20 LEU 81 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.77 2rovA20 TYR 82 H -0.37 0.87 0.27 -0.55 8.29 8.50 2rovA20 TYR 82 HA -0.03 0.14 0.65 -0.75 4.56 4.57 2rovA20 TYR 82 HB2 -0.02 0.04 -0.19 -0.04 3.06 2.84 2rovA20 TYR 82 HB3 0.00 0.02 -0.26 -0.04 2.98 2.70 2rovA20 TYR 82 HD2 0.06 -0.04 -0.39 -0.04 7.15 6.74 2rovA20 TYR 82 HE2 0.06 -0.05 -0.19 -0.04 6.85 6.64 2rovA20 ALA 83 H -0.11 0.43 0.05 -0.55 8.40 8.22 2rovA20 ALA 83 HA 0.38 -0.11 0.53 -0.75 4.34 4.39 2rovA20 ALA 83 HB3 0.13 0.11 0.09 -0.04 1.41 1.70 2rovA20 ASN 84 H 0.18 -0.05 0.13 -0.55 8.53 8.25 2rovA20 ASN 84 HA 0.10 0.25 0.78 -0.75 4.76 5.13 2rovA20 ASN 84 HB2 0.10 0.06 0.02 -0.04 2.88 3.02 2rovA20 ASN 84 HB3 0.21 0.00 0.03 -0.04 2.79 3.00 2rovA20 ASN 84 HD21 0.12 -0.13 -0.15 -0.04 7.03 6.82 2rovA20 ASN 84 HD22 0.07 0.05 -0.29 -0.04 7.74 7.52 2rovA20 GLU 85 H 0.10 -0.20 0.02 -0.55 8.60 7.97 2rovA20 GLU 85 HA 0.04 0.31 0.92 -0.75 4.29 4.81 2rovA20 GLU 85 HB2 0.05 -0.14 0.06 -0.04 2.09 2.02 2rovA20 GLU 85 HB3 0.03 0.03 -0.03 -0.04 1.99 1.98 2rovA20 GLU 85 HG2 0.03 0.05 -0.00 -0.04 2.34 2.37 2rovA20 GLU 85 HG3 0.04 0.05 -0.30 -0.04 2.34 2.08 2rovA20 GLY 86 H 0.09 -0.17 -0.01 -0.55 8.43 7.78 2rovA20 GLY 86 HA2 0.08 0.30 0.69 -0.51 4.01 4.56 2rovA20 GLY 86 HA3 0.06 -0.04 0.36 -0.51 4.01 3.88 2rovA20 ILE 87 H 0.04 -0.01 0.15 -0.55 8.25 7.89 2rovA20 ILE 87 HA 0.11 0.31 0.90 -0.75 4.18 4.74 2rovA20 ILE 87 HB -0.05 -0.12 0.16 -0.04 1.89 1.84 2rovA20 ILE 87 HG12 0.04 0.09 -0.06 -0.04 1.49 1.53 2rovA20 ILE 87 HG13 0.12 0.17 -0.65 -0.04 1.21 0.81 2rovA20 ILE 87 HG23 -0.26 0.04 -0.01 -0.04 0.93 0.66 2rovA20 ILE 87 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.84 2rovA20 SER 88 H -0.03 0.13 0.20 -0.55 8.46 8.21 2rovA20 SER 88 HA -0.09 0.19 0.42 -0.75 4.49 4.26 2rovA20 SER 88 HB2 -0.04 0.09 0.10 -0.04 3.95 4.06 2rovA20 SER 88 HB3 -0.04 -0.00 0.16 -0.04 3.93 4.01 2rovA20 SER 89 H 0.01 -0.16 -0.23 -0.55 8.46 7.53 2rovA20 SER 89 HA 0.01 0.19 0.43 -0.75 4.49 4.37 2rovA20 SER 89 HB2 0.05 -0.29 0.04 -0.04 3.95 3.70 2rovA20 SER 89 HB3 0.04 0.09 0.04 -0.04 3.93 4.06 2rovA20 ALA 90 H 0.06 0.06 -0.54 -0.55 8.40 7.43 2rovA20 ALA 90 HA 0.18 -0.35 0.52 -0.75 4.34 3.94 2rovA20 ALA 90 HB3 0.26 0.01 -0.18 -0.04 1.41 1.47 2rovA20 LYS 91 H 0.10 -0.03 0.29 -0.55 8.42 8.23 2rovA20 LYS 91 HA -0.04 0.16 0.68 -0.75 4.32 4.36 2rovA20 LYS 91 HB2 0.10 -0.01 0.09 -0.04 1.87 2.01 2rovA20 LYS 91 HB3 -0.01 -0.05 0.23 -0.04 1.79 1.93 2rovA20 LYS 91 HG2 0.08 -0.04 0.12 -0.04 1.46 1.58 2rovA20 LYS 91 HG3 0.08 -0.03 0.06 -0.04 1.46 1.53 2rovA20 LYS 91 HD2 0.00 0.03 0.06 -0.04 1.69 1.74 2rovA20 LYS 91 HD3 0.02 0.07 0.04 -0.04 1.68 1.77 2rovA20 LYS 91 HE2 0.01 -0.02 0.03 -0.04 2.99 2.96 2rovA20 LYS 91 HE3 0.03 -0.03 0.04 -0.04 2.99 2.99 2rovA20 ASN 92 H -0.13 0.16 0.22 -0.55 8.53 8.23 2rovA20 ASN 92 HA -0.50 0.36 0.99 -0.75 4.76 4.86 2rovA20 ASN 92 HB2 -0.08 -0.09 -0.11 -0.04 2.88 2.55 2rovA20 ASN 92 HB3 -0.11 0.04 -0.18 -0.04 2.79 2.51 2rovA20 ASN 92 HD21 -0.05 0.00 -0.15 -0.04 7.03 6.79 2rovA20 ASN 92 HD22 -0.04 0.02 -0.01 -0.04 7.74 7.67 2rovA20 LEU 93 H -0.09 0.27 0.21 -0.55 8.37 8.22 2rovA20 LEU 93 HA 0.08 0.16 0.96 -0.75 4.35 4.79 2rovA20 LEU 93 HB2 0.34 0.06 -0.04 -0.04 1.64 1.96 2rovA20 LEU 93 HB3 0.14 -0.02 -0.03 -0.04 1.64 1.69 2rovA20 LEU 93 HG 0.32 0.06 -0.05 -0.04 1.64 1.93 2rovA20 LEU 93 HD13 0.40 -0.01 -0.16 -0.04 0.93 1.13 2rovA20 LEU 93 HD23 0.27 -0.01 -0.10 -0.04 0.89 1.01 2rovA20 LEU 94 H 0.03 0.18 0.13 -0.55 8.37 8.17 2rovA20 LEU 94 HA -0.12 0.25 0.86 -0.75 4.35 4.59 2rovA20 LEU 94 HB2 0.07 -0.01 0.18 -0.04 1.64 1.84 2rovA20 LEU 94 HB3 0.06 0.00 -0.04 -0.04 1.64 1.61 2rovA20 LEU 94 HG 0.03 0.04 -0.03 -0.04 1.64 1.63 2rovA20 LEU 94 HD13 -0.02 0.01 -0.16 -0.04 0.93 0.73 2rovA20 LEU 94 HD23 -0.02 -0.01 -0.27 -0.04 0.89 0.55 2rovA20 LEU 95 H -0.52 0.68 0.32 -0.55 8.37 8.31 2rovA20 LEU 95 HA -0.26 0.42 1.01 -0.75 4.35 4.78 2rovA20 LEU 95 HB2 -1.62 -0.01 0.09 -0.04 1.64 0.06 2rovA20 LEU 95 HB3 -0.61 -0.08 -0.08 -0.04 1.64 0.83 2rovA20 LEU 95 HG -0.27 0.04 -0.45 -0.04 1.64 0.92 2rovA20 LEU 95 HD13 -0.28 -0.01 -0.16 -0.04 0.93 0.43 2rovA20 LEU 95 HD23 0.06 0.04 -0.29 -0.04 0.89 0.66 2rovA20 LEU 96 H -0.36 0.93 0.29 -0.55 8.37 8.68 2rovA20 LEU 96 HA -0.43 0.15 0.72 -0.75 4.35 4.05 2rovA20 LEU 96 HB2 -1.45 0.02 -0.07 -0.04 1.64 0.10 2rovA20 LEU 96 HB3 -0.89 -0.10 0.07 -0.04 1.64 0.67 2rovA20 LEU 96 HG -0.45 0.03 -0.54 -0.04 1.64 0.64 2rovA20 LEU 96 HD13 -0.54 0.01 -0.17 -0.04 0.93 0.19 2rovA20 LEU 96 HD23 -1.13 -0.04 -0.15 -0.04 0.89 -0.47 2rovA20 ALA 97 H -0.12 0.96 0.38 -0.55 8.40 9.08 2rovA20 ALA 97 HA -0.08 0.07 0.85 -0.75 4.34 4.42 2rovA20 ALA 97 HB3 0.07 0.09 0.12 -0.04 1.41 1.65 2rovA20 ASN 98 H -0.03 0.20 0.21 -0.55 8.53 8.36 2rovA20 ASN 98 HA -0.06 0.07 0.34 -0.75 4.76 4.36 2rovA20 ASN 98 HB2 0.01 -0.03 0.07 -0.04 2.88 2.89 2rovA20 ASN 98 HB3 -0.01 0.01 0.10 -0.04 2.79 2.85 2rovA20 ASN 98 HD21 0.04 -0.06 0.16 -0.04 7.03 7.12 2rovA20 ASN 98 HD22 0.04 0.14 0.12 -0.04 7.74 8.00 2rovA20 SER 99 H 0.00 0.05 -0.31 -0.55 8.46 7.67 2rovA20 SER 99 HA -0.01 0.25 0.86 -0.75 4.49 4.84 2rovA20 SER 99 HB2 0.02 -0.10 0.03 -0.04 3.95 3.86 2rovA20 SER 99 HB3 0.01 -0.03 0.09 -0.04 3.93 3.95 2rovA20 THR 100 H -0.00 0.22 0.13 -0.55 8.28 8.08 2rovA20 THR 100 HA 0.00 0.20 0.38 -0.75 4.39 4.22 2rovA20 THR 100 HB 0.00 -0.03 0.04 -0.04 4.32 4.29 2rovA20 THR 100 HG23 0.00 0.09 -0.05 -0.04 1.22 1.22 2rovA20 GLU 101 H 0.01 0.09 -0.12 -0.55 8.60 8.03 2rovA20 GLU 101 HA -0.00 0.11 0.36 -0.75 4.29 4.01 2rovA20 GLU 101 HB2 0.02 -0.02 0.00 -0.04 2.09 2.05 2rovA20 GLU 101 HB3 0.01 0.07 0.03 -0.04 1.99 2.06 2rovA20 GLU 101 HG2 0.00 0.05 0.05 -0.04 2.34 2.39 2rovA20 GLU 101 HG3 0.01 -0.07 0.07 -0.04 2.34 2.31 2rovA20 GLU 102 H 0.04 0.10 -0.42 -0.55 8.60 7.77 2rovA20 GLU 102 HA 0.12 0.05 0.39 -0.75 4.29 4.10 2rovA20 GLU 102 HB2 0.07 -0.08 0.14 -0.04 2.09 2.18 2rovA20 GLU 102 HB3 0.09 0.07 0.04 -0.04 1.99 2.14 2rovA20 GLU 102 HG2 0.26 0.05 0.02 -0.04 2.34 2.62 2rovA20 GLU 102 HG3 0.23 0.02 0.07 -0.04 2.34 2.62 2rovA20 GLN 103 H 0.02 0.38 -0.16 -0.55 8.47 8.17 2rovA20 GLN 103 HA -0.38 0.01 0.41 -0.75 4.36 3.64 2rovA20 GLN 103 HB2 0.12 0.07 0.08 -0.04 2.15 2.38 2rovA20 GLN 103 HB3 0.01 0.23 0.20 -0.04 2.02 2.42 2rovA20 GLN 103 HG2 -0.16 -0.13 -0.06 -0.04 2.40 2.01 2rovA20 GLN 103 HG3 0.28 -0.03 -0.48 -0.04 2.39 2.12 2rovA20 GLN 103 HE21 0.02 -0.12 0.04 -0.04 6.97 6.87 2rovA20 GLN 103 HE22 0.05 0.29 -0.06 -0.04 7.69 7.93 2rovA20 GLN 104 H -0.04 0.37 -0.22 -0.55 8.47 8.03 2rovA20 GLN 104 HA -0.07 0.07 0.47 -0.75 4.36 4.07 2rovA20 GLN 104 HB2 -0.03 0.05 0.06 -0.04 2.15 2.19 2rovA20 GLN 104 HB3 -0.03 -0.01 0.08 -0.04 2.02 2.01 2rovA20 GLN 104 HG2 -0.01 0.04 0.13 -0.04 2.40 2.51 2rovA20 GLN 104 HG3 -0.01 -0.07 -0.01 -0.04 2.39 2.25 2rovA20 GLN 104 HE21 -0.00 -0.24 -0.24 -0.04 6.97 6.44 2rovA20 GLN 104 HE22 -0.00 0.12 0.04 -0.04 7.69 7.82 2rovA20 LYS 105 H -0.02 0.46 -0.12 -0.55 8.42 8.19 2rovA20 LYS 105 HA -0.07 0.08 0.50 -0.75 4.32 4.08 2rovA20 LYS 105 HB2 -0.03 -0.01 0.07 -0.04 1.87 1.87 2rovA20 LYS 105 HB3 0.01 0.04 0.17 -0.04 1.79 1.97 2rovA20 LYS 105 HG2 -0.20 0.00 -0.28 -0.04 1.46 0.94 2rovA20 LYS 105 HG3 -0.10 0.00 -0.00 -0.04 1.46 1.31 2rovA20 LYS 105 HD2 -0.08 0.01 -0.04 -0.04 1.69 1.54 2rovA20 LYS 105 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.56 2rovA20 LYS 105 HE2 -0.25 0.01 -0.08 -0.04 2.99 2.62 2rovA20 LYS 105 HE3 -0.12 0.02 -0.03 -0.04 2.99 2.82 2rovA20 TRP 106 H 0.08 0.73 0.04 -0.55 7.97 8.28 2rovA20 TRP 106 HA -0.14 0.01 0.37 -0.75 4.62 4.11 2rovA20 TRP 106 HB2 -0.51 0.18 0.14 -0.04 3.23 3.01 2rovA20 TRP 106 HB3 -0.56 0.01 -0.11 -0.04 3.23 2.52 2rovA20 TRP 106 HD1 -0.04 0.03 0.01 -0.04 7.22 7.18 2rovA20 TRP 106 HE1 0.03 -0.01 -0.18 -0.04 10.20 10.00 2rovA20 TRP 106 HE3 0.11 -0.01 -0.13 -0.04 7.59 7.53 2rovA20 TRP 106 HZ2 -0.00 -0.06 -0.44 -0.04 7.44 6.90 2rovA20 TRP 106 HZ3 -0.01 -0.03 -0.16 -0.04 7.13 6.89 2rovA20 TRP 106 HH2 -0.05 0.01 -0.39 -0.04 7.19 6.72 2rovA20 VAL 107 H -0.34 0.49 -0.19 -0.55 8.24 7.65 2rovA20 VAL 107 HA -0.06 0.02 0.33 -0.75 4.13 3.67 2rovA20 VAL 107 HB -0.15 0.06 0.10 -0.04 2.12 2.10 2rovA20 VAL 107 HG13 -0.02 -0.03 -0.21 -0.04 0.97 0.67 2rovA20 VAL 107 HG23 -0.46 -0.04 -0.02 -0.04 0.95 0.39 2rovA20 SER 108 H -0.10 0.41 -0.19 -0.55 8.46 8.04 2rovA20 SER 108 HA -0.06 0.05 0.43 -0.75 4.49 4.17 2rovA20 SER 108 HB2 -0.06 0.16 0.22 -0.04 3.95 4.24 2rovA20 SER 108 HB3 -0.07 -0.01 0.09 -0.04 3.93 3.90 2rovA20 ARG 109 H -0.11 0.58 -0.25 -0.55 8.46 8.13 2rovA20 ARG 109 HA -0.10 0.06 0.55 -0.75 4.34 4.09 2rovA20 ARG 109 HB2 -0.25 0.09 0.20 -0.04 1.90 1.89 2rovA20 ARG 109 HB3 -0.21 -0.07 0.01 -0.04 1.80 1.48 2rovA20 ARG 109 HG2 -0.12 -0.06 0.05 -0.04 1.67 1.50 2rovA20 ARG 109 HG3 -0.19 -0.10 -0.01 -0.04 1.67 1.33 2rovA20 ARG 109 HD2 -0.12 -0.05 -0.01 -0.04 3.22 3.00 2rovA20 ARG 109 HD3 -0.15 -0.02 -0.00 -0.04 3.22 3.00 2rovA20 LEU 110 H -0.10 0.66 0.05 -0.55 8.37 8.44 2rovA20 LEU 110 HA -0.07 0.03 0.37 -0.75 4.35 3.92 2rovA20 LEU 110 HB2 0.09 -0.09 0.01 -0.04 1.64 1.61 2rovA20 LEU 110 HB3 0.05 0.01 0.14 -0.04 1.64 1.80 2rovA20 LEU 110 HG 0.05 0.10 0.20 -0.04 1.64 1.94 2rovA20 LEU 110 HD13 0.11 -0.03 -0.28 -0.04 0.93 0.69 2rovA20 LEU 110 HD23 0.37 -0.06 -0.24 -0.04 0.89 0.93 2rovA20 VAL 111 H -0.02 0.46 -0.33 -0.55 8.24 7.79 2rovA20 VAL 111 HA 0.00 0.01 0.44 -0.75 4.13 3.83 2rovA20 VAL 111 HB -0.03 0.03 0.14 -0.04 2.12 2.22 2rovA20 VAL 111 HG13 -0.04 -0.04 0.03 -0.04 0.97 0.87 2rovA20 VAL 111 HG23 -0.06 -0.04 0.01 -0.04 0.95 0.83 2rovA20 LYS 112 H -0.04 0.34 -0.28 -0.55 8.42 7.88 2rovA20 LYS 112 HA -0.02 0.00 0.41 -0.75 4.32 3.95 2rovA20 LYS 112 HB2 -0.05 0.16 0.33 -0.04 1.87 2.26 2rovA20 LYS 112 HB3 -0.04 -0.08 0.03 -0.04 1.79 1.65 2rovA20 LYS 112 HG2 -0.03 -0.07 0.10 -0.04 1.46 1.43 2rovA20 LYS 112 HG3 -0.04 0.11 0.16 -0.04 1.46 1.66 2rovA20 LYS 112 HD2 -0.05 -0.02 0.02 -0.04 1.69 1.60 2rovA20 LYS 112 HD3 -0.03 -0.06 0.03 -0.04 1.68 1.58 2rovA20 LYS 112 HE2 -0.03 -0.06 0.01 -0.04 2.99 2.87 2rovA20 LYS 112 HE3 -0.04 0.04 0.03 -0.04 2.99 2.98 2rovA20 LYS 113 H -0.04 0.29 -0.55 -0.55 8.42 7.56 2rovA20 LYS 113 HA -0.03 0.00 0.47 -0.75 4.32 4.00 2rovA20 LYS 113 HB2 -0.04 0.11 0.05 -0.04 1.87 1.95 2rovA20 LYS 113 HB3 -0.04 0.08 0.09 -0.04 1.79 1.88 2rovA20 LYS 113 HG2 -0.06 -0.08 0.02 -0.04 1.46 1.30 2rovA20 LYS 113 HG3 -0.07 0.20 0.03 -0.04 1.46 1.58 2rovA20 LYS 113 HD2 -0.13 -0.14 -0.14 -0.04 1.69 1.23 2rovA20 LYS 113 HD3 -0.09 -0.00 -0.08 -0.04 1.68 1.47 2rovA20 LYS 113 HE2 -0.09 0.21 -0.42 -0.04 2.99 2.65 2rovA20 LYS 113 HE3 -0.07 0.02 -0.04 -0.04 2.99 2.86 2rovA20 ILE 114 H -0.01 0.32 -0.55 -0.55 8.25 7.46 2rovA20 ILE 114 HA -0.01 0.01 0.37 -0.75 4.18 3.79 2rovA20 ILE 114 HB 0.01 0.09 -0.07 -0.04 1.89 1.88 2rovA20 ILE 114 HG12 0.01 -0.04 0.02 -0.04 1.49 1.44 2rovA20 ILE 114 HG13 0.00 0.16 0.25 -0.04 1.21 1.58 2rovA20 ILE 114 HG23 0.01 -0.03 -0.11 -0.04 0.93 0.76 2rovA20 ILE 114 HD13 0.03 -0.05 -0.09 -0.04 0.88 0.73 2rovA20 PRO 115 HA -0.00 0.11 0.44 -0.51 4.44 4.48 2rovA20 PRO 115 HB2 -0.00 0.02 0.07 -0.04 2.28 2.32 2rovA20 PRO 115 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 2rovA20 PRO 115 HG2 -0.02 -0.00 0.15 -0.04 2.03 2.12 2rovA20 PRO 115 HG3 -0.01 0.05 0.09 -0.04 2.03 2.11 2rovA20 PRO 115 HD2 -0.01 0.15 0.21 -0.04 3.68 3.99 2rovA20 PRO 115 HD3 -0.01 0.14 0.07 -0.04 3.65 3.80 2rovA20 LYS 116 H 0.01 0.21 -0.08 -0.55 8.42 8.01 2rovA20 LYS 116 HA 0.03 0.09 0.57 -0.75 4.32 4.25 2rovA20 LYS 116 HB2 0.04 0.12 0.13 -0.04 1.87 2.11 2rovA20 LYS 116 HB3 0.06 -0.01 0.19 -0.04 1.79 1.98 2rovA20 LYS 116 HG2 0.02 -0.07 -0.05 -0.04 1.46 1.32 2rovA20 LYS 116 HG3 0.02 0.10 0.07 -0.04 1.46 1.60 2rovA20 LYS 116 HD2 0.05 0.00 0.04 -0.04 1.69 1.74 2rovA20 LYS 116 HD3 0.04 -0.01 0.04 -0.04 1.68 1.72 2rovA20 LYS 116 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2rovA20 LYS 116 HE3 0.03 -0.04 0.01 -0.04 2.99 2.95 2rovA20 LYS 117 H 0.02 0.51 -0.73 -0.55 8.42 7.66 2rovA20 LYS 117 HA 0.03 0.09 0.10 -0.75 4.32 3.79 2rovA20 LYS 117 HB2 0.01 0.33 0.01 -0.04 1.87 2.17 2rovA20 LYS 117 HB3 0.01 -0.09 0.04 -0.04 1.79 1.71 2rovA20 LYS 117 HG2 0.01 -0.10 -0.00 -0.04 1.46 1.32 2rovA20 LYS 117 HG3 -0.00 0.14 -0.10 -0.04 1.46 1.45 2rovA20 LYS 117 HD2 -0.01 -0.06 0.05 -0.04 1.69 1.62 2rovA20 LYS 117 HD3 -0.01 0.12 0.07 -0.04 1.68 1.82 2rovA20 LYS 117 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.94 2rovA20 LYS 117 HE3 0.01 -0.02 0.02 -0.04 2.99 2.95