============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 20 0.900 2.786 15.385 3.573 -99.200 -91.000 PHE 21 1.000 2.575 7.255 -3.416 -99.200 -91.000 TYR 26 0.840 12.177 3.740 5.260 -99.200 -91.000 PHE 27 1.000 6.057 4.672 -1.624 -99.200 -91.000 PHE 29 1.000 2.806 -1.594 -3.027 -99.200 -91.000 HIS 51 0.900 16.147 13.294 -12.974 -99.200 -91.000 HIS 53 0.900 9.960 16.407 -13.697 -99.200 -91.000 PHE 59 1.000 9.552 0.996 -5.806 -99.200 -91.000 PHE 81 1.000 -1.237 4.750 -6.042 -99.200 -91.000 TYR 103 0.840 -8.958 -2.918 2.471 -99.200 -91.000 TYR 113 0.840 -10.439 11.138 -5.085 -99.200 -91.000 HIS 116 0.900 -6.744 9.693 -15.177 -99.200 -91.000 HIS 118 0.900 -7.443 18.430 -20.114 -99.200 -91.000 HIS 119 0.900 -6.530 10.664 -22.196 -99.200 -91.000 HIS 120 0.900 -0.974 15.305 -20.097 -99.200 -91.000 HIS 121 0.900 -2.132 9.696 -27.669 -99.200 -91.000 HIS 123 0.900 3.687 7.612 -23.715 -99.200 -91.000 HIS 124 0.900 5.803 1.041 -18.273 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t3vA20 MET 1 HA -0.02 -0.01 0.16 -0.75 4.52 3.89 1t3vA20 MET 1 HB2 -0.01 -0.06 0.01 -0.04 2.15 2.05 1t3vA20 MET 1 HB3 0.02 0.00 -0.00 -0.04 2.03 2.01 1t3vA20 MET 1 HG2 0.04 -0.01 -0.25 -0.04 2.63 2.37 1t3vA20 MET 1 HG3 0.02 -0.03 -0.40 -0.04 2.56 2.11 1t3vA20 MET 1 HE3 0.06 0.01 -0.05 -0.04 2.10 2.08 1t3vA20 ILE 2 H -0.04 0.19 0.21 -0.55 8.25 8.07 1t3vA20 ILE 2 HA 0.02 0.18 0.56 -0.75 4.18 4.18 1t3vA20 ILE 2 HB -0.19 -0.17 -0.01 -0.04 1.89 1.48 1t3vA20 ILE 2 HG12 -0.07 0.04 -0.10 -0.04 1.49 1.32 1t3vA20 ILE 2 HG13 -0.10 0.00 -0.32 -0.04 1.21 0.75 1t3vA20 ILE 2 HG23 -0.06 0.00 -0.18 -0.04 0.93 0.65 1t3vA20 ILE 2 HD13 -0.21 0.01 -0.18 -0.04 0.88 0.45 1t3vA20 ILE 3 H 0.13 0.96 0.20 -0.55 8.25 8.98 1t3vA20 ILE 3 HA -0.04 0.08 0.63 -0.75 4.18 4.10 1t3vA20 ILE 3 HB 0.03 0.06 0.11 -0.04 1.89 2.05 1t3vA20 ILE 3 HG12 -0.13 -0.02 -0.21 -0.04 1.49 1.09 1t3vA20 ILE 3 HG13 -0.00 -0.07 -0.54 -0.04 1.21 0.56 1t3vA20 ILE 3 HG23 -0.07 0.00 -0.25 -0.04 0.93 0.56 1t3vA20 ILE 3 HD13 0.08 0.03 -0.18 -0.04 0.88 0.77 1t3vA20 ALA 4 H -0.07 0.57 0.29 -0.55 8.40 8.65 1t3vA20 ALA 4 HA -0.61 0.22 0.89 -0.75 4.34 4.09 1t3vA20 ALA 4 HB3 -1.12 0.00 -0.01 -0.04 1.41 0.23 1t3vA20 ILE 5 H -0.17 0.41 0.14 -0.55 8.25 8.09 1t3vA20 ILE 5 HA -0.04 0.36 0.73 -0.75 4.18 4.48 1t3vA20 ILE 5 HB -0.00 -0.06 0.11 -0.04 1.89 1.91 1t3vA20 ILE 5 HG12 -0.04 0.10 0.02 -0.04 1.49 1.52 1t3vA20 ILE 5 HG13 -0.06 0.02 -0.62 -0.04 1.21 0.51 1t3vA20 ILE 5 HG23 0.02 -0.00 -0.20 -0.04 0.93 0.71 1t3vA20 ILE 5 HD13 -0.00 -0.04 -0.07 -0.04 0.88 0.73 1t3vA20 PRO 6 HA 0.36 0.27 0.91 -0.51 4.44 5.47 1t3vA20 PRO 6 HB2 0.20 -0.01 -0.08 -0.04 2.28 2.35 1t3vA20 PRO 6 HB3 0.59 0.05 0.14 -0.04 2.02 2.75 1t3vA20 PRO 6 HG2 0.15 0.01 0.15 -0.04 2.03 2.29 1t3vA20 PRO 6 HG3 0.33 -0.09 0.07 -0.04 2.03 2.29 1t3vA20 PRO 6 HD2 0.06 0.30 0.37 -0.04 3.68 4.37 1t3vA20 PRO 6 HD3 0.08 0.10 0.03 -0.04 3.65 3.83 1t3vA20 VAL 7 H 0.09 0.61 0.23 -0.55 8.24 8.62 1t3vA20 VAL 7 HA 0.05 0.11 0.89 -0.75 4.13 4.43 1t3vA20 VAL 7 HB 0.04 0.03 -0.08 -0.04 2.12 2.07 1t3vA20 VAL 7 HG13 0.04 0.02 -0.44 -0.04 0.97 0.54 1t3vA20 VAL 7 HG23 0.09 -0.01 -0.21 -0.04 0.95 0.78 1t3vA20 SER 8 H 0.04 0.77 0.17 -0.55 8.46 8.89 1t3vA20 SER 8 HA 0.04 0.10 0.67 -0.75 4.49 4.54 1t3vA20 SER 8 HB2 0.02 0.10 0.05 -0.04 3.95 4.08 1t3vA20 SER 8 HB3 0.02 -0.01 0.07 -0.04 3.93 3.97 1t3vA20 GLU 9 H 0.06 0.27 0.07 -0.55 8.60 8.45 1t3vA20 GLU 9 HA 0.14 0.15 0.44 -0.75 4.29 4.27 1t3vA20 GLU 9 HB2 -0.01 -0.01 0.03 -0.04 2.09 2.06 1t3vA20 GLU 9 HB3 -0.04 -0.03 0.05 -0.04 1.99 1.93 1t3vA20 GLU 9 HG2 0.07 0.07 0.17 -0.04 2.34 2.61 1t3vA20 GLU 9 HG3 0.04 0.02 -0.33 -0.04 2.34 2.03 1t3vA20 ASN 10 H -0.48 0.22 0.03 -0.55 8.53 7.75 1t3vA20 ASN 10 HA -0.53 0.11 0.21 -0.75 4.76 3.80 1t3vA20 ASN 10 HB2 -0.51 0.03 0.16 -0.04 2.88 2.52 1t3vA20 ASN 10 HB3 -2.10 0.06 0.01 -0.04 2.79 0.73 1t3vA20 ASN 10 HD21 -0.42 0.05 0.03 -0.04 7.03 6.64 1t3vA20 ASN 10 HD22 -0.11 0.04 0.02 -0.04 7.74 7.64 1t3vA20 ARG 11 H -0.13 0.50 -0.29 -0.55 8.46 7.99 1t3vA20 ARG 11 HA -0.08 0.13 0.08 -0.75 4.34 3.71 1t3vA20 ARG 11 HB2 -0.04 0.06 -0.37 -0.04 1.90 1.51 1t3vA20 ARG 11 HB3 -0.04 0.00 -0.02 -0.04 1.80 1.70 1t3vA20 ARG 11 HG2 -0.07 -0.01 -0.23 -0.04 1.67 1.32 1t3vA20 ARG 11 HG3 -0.06 -0.01 -0.22 -0.04 1.67 1.34 1t3vA20 ARG 11 HD2 -0.02 0.07 -0.06 -0.04 3.22 3.17 1t3vA20 ARG 11 HD3 -0.03 0.00 -0.06 -0.04 3.22 3.09 1t3vA20 GLY 12 H -0.08 0.46 -0.34 -0.55 8.43 7.92 1t3vA20 GLY 12 HA2 -0.02 0.09 0.25 -0.51 4.01 3.82 1t3vA20 GLY 12 HA3 -0.02 0.03 0.45 -0.51 4.01 3.96 1t3vA20 LYS 13 H -0.00 0.17 0.18 -0.55 8.42 8.21 1t3vA20 LYS 13 HA 0.01 0.05 0.52 -0.75 4.32 4.15 1t3vA20 LYS 13 HB2 0.01 -0.01 0.07 -0.04 1.87 1.89 1t3vA20 LYS 13 HB3 0.01 0.04 0.13 -0.04 1.79 1.93 1t3vA20 LYS 13 HG2 0.00 0.04 0.06 -0.04 1.46 1.53 1t3vA20 LYS 13 HG3 -0.00 -0.05 0.17 -0.04 1.46 1.54 1t3vA20 LYS 13 HD2 0.00 0.00 -0.03 -0.04 1.69 1.63 1t3vA20 LYS 13 HD3 -0.00 0.03 0.01 -0.04 1.68 1.69 1t3vA20 LYS 13 HE2 -0.01 -0.01 0.05 -0.04 2.99 2.98 1t3vA20 LYS 13 HE3 -0.00 0.04 -0.18 -0.04 2.99 2.81 1t3vA20 ASP 14 H -0.01 0.44 -0.25 -0.55 8.40 8.02 1t3vA20 ASP 14 HA -0.00 0.01 0.42 -0.75 4.63 4.30 1t3vA20 ASP 14 HB2 -0.02 0.12 0.12 -0.04 2.71 2.90 1t3vA20 ASP 14 HB3 -0.02 -0.03 0.01 -0.04 2.70 2.63 1t3vA20 SER 15 H -0.02 0.39 -0.72 -0.55 8.46 7.57 1t3vA20 SER 15 HA -0.03 0.02 0.42 -0.75 4.49 4.15 1t3vA20 SER 15 HB2 -0.00 -0.03 0.05 -0.04 3.95 3.92 1t3vA20 SER 15 HB3 -0.01 0.07 0.03 -0.04 3.93 3.98 1t3vA20 PRO 16 HA 0.00 0.07 0.51 -0.51 4.44 4.52 1t3vA20 PRO 16 HB2 0.00 0.11 0.02 -0.04 2.28 2.37 1t3vA20 PRO 16 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1t3vA20 PRO 16 HG2 0.01 -0.13 0.15 -0.04 2.03 2.02 1t3vA20 PRO 16 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 1t3vA20 PRO 16 HD2 -0.01 0.01 0.31 -0.04 3.68 3.95 1t3vA20 PRO 16 HD3 -0.01 0.31 0.29 -0.04 3.65 4.20 1t3vA20 ILE 17 H 0.01 0.60 0.27 -0.55 8.25 8.58 1t3vA20 ILE 17 HA 0.03 0.13 0.47 -0.75 4.18 4.05 1t3vA20 ILE 17 HB 0.01 0.07 -0.02 -0.04 1.89 1.91 1t3vA20 ILE 17 HG12 0.02 0.04 -0.10 -0.04 1.49 1.41 1t3vA20 ILE 17 HG13 0.03 0.16 0.08 -0.04 1.21 1.45 1t3vA20 ILE 17 HG23 0.01 -0.05 -0.08 -0.04 0.93 0.76 1t3vA20 ILE 17 HD13 0.01 -0.01 -0.33 -0.04 0.88 0.51 1t3vA20 SER 18 H 0.04 0.78 0.28 -0.55 8.46 9.01 1t3vA20 SER 18 HA -0.02 0.10 0.60 -0.75 4.49 4.41 1t3vA20 SER 18 HB2 0.03 -0.00 -0.60 -0.04 3.95 3.34 1t3vA20 SER 18 HB3 0.02 -0.08 -0.41 -0.04 3.93 3.42 1t3vA20 GLU 19 H -0.14 0.18 0.10 -0.55 8.60 8.19 1t3vA20 GLU 19 HA -0.14 0.11 0.28 -0.75 4.29 3.78 1t3vA20 GLU 19 HB2 -0.77 0.01 0.10 -0.04 2.09 1.38 1t3vA20 GLU 19 HB3 -0.62 0.03 0.02 -0.04 1.99 1.39 1t3vA20 GLU 19 HG2 -0.13 0.03 0.02 -0.04 2.34 2.22 1t3vA20 GLU 19 HG3 -0.11 0.03 -0.01 -0.04 2.34 2.22 1t3vA20 HIS 20 H -0.17 0.17 -0.18 -0.55 8.41 7.69 1t3vA20 HIS 20 HA 0.11 0.14 0.61 -0.75 4.63 4.73 1t3vA20 HIS 20 HB2 0.03 -0.02 -0.05 -0.04 3.26 3.19 1t3vA20 HIS 20 HB3 0.07 0.03 -0.06 -0.04 3.20 3.19 1t3vA20 HIS 20 HD2 0.05 0.25 -0.09 -0.04 6.97 7.13 1t3vA20 HIS 20 HE1 0.01 0.02 -0.03 -0.04 7.75 7.72 1t3vA20 PHE 21 H 0.32 0.14 -0.03 -0.55 8.34 8.21 1t3vA20 PHE 21 HA 0.26 0.11 0.35 -0.75 4.62 4.59 1t3vA20 PHE 21 HB2 0.13 0.04 0.09 -0.04 3.15 3.38 1t3vA20 PHE 21 HB3 0.12 -0.14 0.15 -0.04 3.06 3.15 1t3vA20 PHE 21 HD2 0.06 -0.05 -0.06 -0.04 7.28 7.19 1t3vA20 PHE 21 HE2 -0.51 0.02 -0.12 -0.04 7.38 6.73 1t3vA20 PHE 21 HZ -0.08 0.02 -0.17 -0.04 7.32 7.04 1t3vA20 GLY 22 H 0.23 0.04 -0.19 -0.55 8.43 7.96 1t3vA20 GLY 22 HA2 -0.26 0.06 0.06 -0.51 4.01 3.37 1t3vA20 GLY 22 HA3 0.04 -0.00 0.23 -0.51 4.01 3.76 1t3vA20 ARG 23 H 0.00 0.29 -0.60 -0.55 8.46 7.60 1t3vA20 ARG 23 HA -0.12 0.18 0.24 -0.75 4.34 3.88 1t3vA20 ARG 23 HB2 -0.06 0.03 0.19 -0.04 1.90 2.02 1t3vA20 ARG 23 HB3 -0.03 0.06 0.09 -0.04 1.80 1.88 1t3vA20 ARG 23 HG2 0.03 -0.05 -0.05 -0.04 1.67 1.56 1t3vA20 ARG 23 HG3 0.07 0.01 -0.08 -0.04 1.67 1.62 1t3vA20 ARG 23 HD2 -0.02 0.01 0.09 -0.04 3.22 3.26 1t3vA20 ARG 23 HD3 -0.00 0.01 0.03 -0.04 3.22 3.22 1t3vA20 ALA 24 H -0.18 0.44 0.01 -0.55 8.40 8.12 1t3vA20 ALA 24 HA -0.09 0.05 0.65 -0.75 4.34 4.19 1t3vA20 ALA 24 HB3 -0.13 -0.02 0.09 -0.04 1.41 1.31 1t3vA20 PRO 25 HA -0.43 0.04 0.31 -0.51 4.44 3.85 1t3vA20 PRO 25 HB2 -0.67 -0.07 0.00 -0.04 2.28 1.51 1t3vA20 PRO 25 HB3 -0.25 0.01 0.13 -0.04 2.02 1.86 1t3vA20 PRO 25 HG2 0.07 0.00 0.02 -0.04 2.03 2.08 1t3vA20 PRO 25 HG3 -0.02 0.11 0.19 -0.04 2.03 2.26 1t3vA20 PRO 25 HD2 -0.06 0.09 0.31 -0.04 3.68 3.97 1t3vA20 PRO 25 HD3 -0.11 0.23 0.29 -0.04 3.65 4.01 1t3vA20 TYR 26 H -0.24 0.34 -0.32 -0.55 8.29 7.52 1t3vA20 TYR 26 HA -0.19 0.11 0.69 -0.75 4.56 4.42 1t3vA20 TYR 26 HB2 -0.06 -0.02 -0.24 -0.04 3.06 2.70 1t3vA20 TYR 26 HB3 -0.03 0.01 -0.21 -0.04 2.98 2.71 1t3vA20 TYR 26 HD2 -0.05 0.05 -0.38 -0.04 7.15 6.73 1t3vA20 TYR 26 HE2 -0.04 0.03 -0.04 -0.04 6.85 6.76 1t3vA20 PHE 27 H 0.12 0.58 0.08 -0.55 8.34 8.58 1t3vA20 PHE 27 HA 0.01 0.17 0.83 -0.75 4.62 4.88 1t3vA20 PHE 27 HB2 0.18 0.03 0.09 -0.04 3.15 3.40 1t3vA20 PHE 27 HB3 -0.16 -0.00 -0.11 -0.04 3.06 2.75 1t3vA20 PHE 27 HD2 0.25 0.01 -0.04 -0.04 7.28 7.45 1t3vA20 PHE 27 HE2 -0.09 -0.03 -0.02 -0.04 7.38 7.20 1t3vA20 PHE 27 HZ -0.92 -0.00 -0.13 -0.04 7.32 6.23 1t3vA20 ALA 28 H 0.11 0.68 0.19 -0.55 8.40 8.83 1t3vA20 ALA 28 HA 0.12 0.10 0.77 -0.75 4.34 4.57 1t3vA20 ALA 28 HB3 0.05 -0.01 0.15 -0.04 1.41 1.55 1t3vA20 PHE 29 H 0.22 0.14 0.06 -0.55 8.34 8.22 1t3vA20 PHE 29 HA 0.01 0.33 0.82 -0.75 4.62 5.03 1t3vA20 PHE 29 HB2 0.04 -0.08 0.13 -0.04 3.15 3.20 1t3vA20 PHE 29 HB3 -0.01 0.07 0.02 -0.04 3.06 3.11 1t3vA20 PHE 29 HD2 -0.05 -0.01 -0.28 -0.04 7.28 6.90 1t3vA20 PHE 29 HE2 -0.20 0.02 -0.01 -0.04 7.38 7.15 1t3vA20 PHE 29 HZ -0.18 -0.01 -0.10 -0.04 7.32 6.98 1t3vA20 VAL 30 H 0.10 0.57 0.16 -0.55 8.24 8.52 1t3vA20 VAL 30 HA 0.08 0.04 0.89 -0.75 4.13 4.38 1t3vA20 VAL 30 HB 0.05 0.04 0.12 -0.04 2.12 2.29 1t3vA20 VAL 30 HG13 0.04 0.06 -0.01 -0.04 0.97 1.02 1t3vA20 VAL 30 HG23 0.04 -0.06 -0.02 -0.04 0.95 0.88 1t3vA20 LYS 31 H 0.05 0.60 0.39 -0.55 8.42 8.90 1t3vA20 LYS 31 HA 0.03 0.11 0.79 -0.75 4.32 4.49 1t3vA20 LYS 31 HB2 0.02 -0.13 0.25 -0.04 1.87 1.98 1t3vA20 LYS 31 HB3 0.01 0.00 0.18 -0.04 1.79 1.94 1t3vA20 LYS 31 HG2 0.00 0.04 -0.09 -0.04 1.46 1.37 1t3vA20 LYS 31 HG3 0.03 0.03 -0.08 -0.04 1.46 1.40 1t3vA20 LYS 31 HD2 0.01 -0.08 -0.04 -0.04 1.69 1.53 1t3vA20 LYS 31 HD3 -0.01 0.05 -0.00 -0.04 1.68 1.68 1t3vA20 LYS 31 HE2 -0.03 0.00 -0.05 -0.04 2.99 2.87 1t3vA20 LYS 31 HE3 -0.04 0.05 -0.08 -0.04 2.99 2.88 1t3vA20 VAL 32 H 0.01 0.37 0.13 -0.55 8.24 8.21 1t3vA20 VAL 32 HA 0.03 0.12 -0.06 -0.75 4.13 3.47 1t3vA20 VAL 32 HB 0.03 0.11 -0.07 -0.04 2.12 2.15 1t3vA20 VAL 32 HG13 0.04 -0.05 -0.50 -0.04 0.97 0.41 1t3vA20 VAL 32 HG23 0.06 -0.03 -0.33 -0.04 0.95 0.61 1t3vA20 LYS 33 H 0.02 0.47 -0.24 -0.55 8.42 8.11 1t3vA20 LYS 33 HA 0.01 0.20 0.83 -0.75 4.32 4.60 1t3vA20 LYS 33 HB2 0.01 -0.04 0.10 -0.04 1.87 1.89 1t3vA20 LYS 33 HB3 0.01 -0.12 0.14 -0.04 1.79 1.77 1t3vA20 LYS 33 HG2 0.00 0.06 -0.03 -0.04 1.46 1.45 1t3vA20 LYS 33 HG3 0.00 0.04 0.03 -0.04 1.46 1.49 1t3vA20 LYS 33 HD2 0.00 0.03 -0.02 -0.04 1.69 1.67 1t3vA20 LYS 33 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 1t3vA20 LYS 33 HE2 0.00 -0.10 -0.09 -0.04 2.99 2.76 1t3vA20 LYS 33 HE3 0.00 0.05 -0.19 -0.04 2.99 2.81 1t3vA20 ASN 34 H 0.01 0.32 -0.02 -0.55 8.53 8.29 1t3vA20 ASN 34 HA 0.01 0.09 0.36 -0.75 4.76 4.46 1t3vA20 ASN 34 HB2 0.00 -0.01 0.00 -0.04 2.88 2.84 1t3vA20 ASN 34 HB3 0.00 -0.01 0.24 -0.04 2.79 2.98 1t3vA20 ASN 34 HD21 0.00 -0.03 0.02 -0.04 7.03 6.98 1t3vA20 ASN 34 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.70 1t3vA20 ASN 35 H 0.01 0.28 0.37 -0.55 8.53 8.64 1t3vA20 ASN 35 HA 0.01 0.18 0.59 -0.75 4.76 4.79 1t3vA20 ASN 35 HB2 -0.01 0.01 0.10 -0.04 2.88 2.94 1t3vA20 ASN 35 HB3 -0.00 0.04 -0.08 -0.04 2.79 2.71 1t3vA20 ASN 35 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.98 1t3vA20 ASN 35 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.66 1t3vA20 ALA 36 H 0.01 0.46 0.09 -0.55 8.40 8.41 1t3vA20 ALA 36 HA 0.01 0.25 0.83 -0.75 4.34 4.67 1t3vA20 ALA 36 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 1t3vA20 ILE 37 H 0.02 0.15 0.09 -0.55 8.25 7.95 1t3vA20 ILE 37 HA 0.03 0.28 0.08 -0.75 4.18 3.81 1t3vA20 ILE 37 HB 0.02 -0.03 0.06 -0.04 1.89 1.90 1t3vA20 ILE 37 HG12 0.02 -0.05 -0.04 -0.04 1.49 1.38 1t3vA20 ILE 37 HG13 0.03 0.10 -0.03 -0.04 1.21 1.27 1t3vA20 ILE 37 HG23 0.02 0.01 -0.34 -0.04 0.93 0.58 1t3vA20 ILE 37 HD13 0.03 0.01 -0.07 -0.04 0.88 0.81 1t3vA20 ALA 38 H 0.02 0.04 -0.33 -0.55 8.40 7.58 1t3vA20 ALA 38 HA 0.01 0.00 0.29 -0.75 4.34 3.89 1t3vA20 ALA 38 HB3 0.01 0.05 -0.11 -0.04 1.41 1.32 1t3vA20 ASP 39 H 0.02 0.75 0.04 -0.55 8.40 8.68 1t3vA20 ASP 39 HA 0.02 0.02 0.59 -0.75 4.63 4.51 1t3vA20 ASP 39 HB2 0.02 0.00 -0.38 -0.04 2.71 2.31 1t3vA20 ASP 39 HB3 0.02 0.06 -0.11 -0.04 2.70 2.63 1t3vA20 ILE 40 H 0.03 0.10 0.14 -0.55 8.25 7.97 1t3vA20 ILE 40 HA 0.05 0.10 0.69 -0.75 4.18 4.26 1t3vA20 ILE 40 HB 0.03 -0.01 0.04 -0.04 1.89 1.91 1t3vA20 ILE 40 HG12 0.02 -0.02 -0.01 -0.04 1.49 1.44 1t3vA20 ILE 40 HG13 0.02 -0.06 -0.01 -0.04 1.21 1.12 1t3vA20 ILE 40 HG23 0.03 -0.03 -0.21 -0.04 0.93 0.68 1t3vA20 ILE 40 HD13 0.03 0.02 -0.06 -0.04 0.88 0.82 1t3vA20 SER 41 H 0.09 0.24 0.01 -0.55 8.46 8.25 1t3vA20 SER 41 HA 0.07 0.06 -0.02 -0.75 4.49 3.86 1t3vA20 SER 41 HB2 0.18 0.06 0.18 -0.04 3.95 4.33 1t3vA20 SER 41 HB3 0.14 -0.10 0.12 -0.04 3.93 4.04 1t3vA20 VAL 42 H 0.09 0.22 -0.07 -0.55 8.24 7.93 1t3vA20 VAL 42 HA 0.11 0.15 0.54 -0.75 4.13 4.18 1t3vA20 VAL 42 HB 0.03 0.02 -0.14 -0.04 2.12 1.98 1t3vA20 VAL 42 HG13 0.01 0.00 0.03 -0.04 0.97 0.97 1t3vA20 VAL 42 HG23 -0.04 -0.00 -0.06 -0.04 0.95 0.81 1t3vA20 GLU 43 H 0.22 0.27 0.03 -0.55 8.60 8.56 1t3vA20 GLU 43 HA 0.18 0.04 0.56 -0.75 4.29 4.31 1t3vA20 GLU 43 HB2 0.45 0.07 0.17 -0.04 2.09 2.74 1t3vA20 GLU 43 HB3 0.44 0.08 0.09 -0.04 1.99 2.55 1t3vA20 GLU 43 HG2 0.22 -0.18 0.05 -0.04 2.34 2.39 1t3vA20 GLU 43 HG3 0.30 0.08 0.06 -0.04 2.34 2.74 1t3vA20 GLU 44 H 0.11 0.10 0.21 -0.55 8.60 8.48 1t3vA20 GLU 44 HA 0.09 0.10 0.69 -0.75 4.29 4.42 1t3vA20 GLU 44 HB2 0.00 -0.01 0.04 -0.04 2.09 2.08 1t3vA20 GLU 44 HB3 -0.06 0.03 0.09 -0.04 1.99 2.02 1t3vA20 GLU 44 HG2 0.36 0.01 0.03 -0.04 2.34 2.70 1t3vA20 GLU 44 HG3 0.12 0.00 0.10 -0.04 2.34 2.52 1t3vA20 ASN 45 H -0.32 0.33 0.16 -0.55 8.53 8.16 1t3vA20 ASN 45 HA -0.32 0.09 0.16 -0.75 4.76 3.94 1t3vA20 ASN 45 HB2 -0.35 -0.08 0.01 -0.04 2.88 2.42 1t3vA20 ASN 45 HB3 -0.52 0.15 -0.15 -0.04 2.79 2.23 1t3vA20 ASN 45 HD21 -0.26 -0.01 0.10 -0.04 7.03 6.83 1t3vA20 ASN 45 HD22 -0.24 -0.10 0.10 -0.04 7.74 7.46 1t3vA20 PRO 46 HA -0.20 0.08 0.12 -0.51 4.44 3.93 1t3vA20 PRO 46 HB2 -0.22 0.03 0.01 -0.04 2.28 2.05 1t3vA20 PRO 46 HB3 -0.40 0.05 0.10 -0.04 2.02 1.73 1t3vA20 PRO 46 HG2 -0.32 -0.01 0.07 -0.04 2.03 1.72 1t3vA20 PRO 46 HG3 -1.56 0.06 0.08 -0.04 2.03 0.57 1t3vA20 PRO 46 HD2 -0.35 0.05 0.16 -0.04 3.68 3.50 1t3vA20 PRO 46 HD3 -0.86 0.44 0.35 -0.04 3.65 3.53 1t3vA20 LEU 47 H -0.13 0.14 -0.30 -0.55 8.37 7.53 1t3vA20 LEU 47 HA -0.05 0.19 0.86 -0.75 4.35 4.60 1t3vA20 LEU 47 HB2 0.02 -0.05 0.02 -0.04 1.64 1.59 1t3vA20 LEU 47 HB3 0.02 -0.00 0.24 -0.04 1.64 1.85 1t3vA20 LEU 47 HG -0.04 0.09 -0.53 -0.04 1.64 1.12 1t3vA20 LEU 47 HD13 0.05 -0.05 -0.25 -0.04 0.93 0.64 1t3vA20 LEU 47 HD23 0.03 0.01 0.04 -0.04 0.89 0.93 1t3vA20 ALA 48 H -0.13 0.38 -0.17 -0.55 8.40 7.94 1t3vA20 ALA 48 HA -0.15 0.10 0.20 -0.75 4.34 3.74 1t3vA20 ALA 48 HB3 -0.18 0.07 0.03 -0.04 1.41 1.28 1t3vA20 GLN 49 H -0.07 -0.03 -0.17 -0.55 8.47 7.65 1t3vA20 GLN 49 HA -0.03 0.21 0.62 -0.75 4.36 4.40 1t3vA20 GLN 49 HB2 -0.06 0.04 -0.21 -0.04 2.15 1.88 1t3vA20 GLN 49 HB3 -0.04 -0.02 -0.03 -0.04 2.02 1.89 1t3vA20 GLN 49 HG2 -0.02 -0.04 0.10 -0.04 2.40 2.40 1t3vA20 GLN 49 HG3 -0.03 0.06 0.12 -0.04 2.39 2.50 1t3vA20 GLN 49 HE21 -0.02 0.01 0.02 -0.04 6.97 6.94 1t3vA20 GLN 49 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 1t3vA20 ASP 50 H -0.02 0.01 -0.21 -0.55 8.40 7.63 1t3vA20 ASP 50 HA 0.02 0.17 0.45 -0.75 4.63 4.51 1t3vA20 ASP 50 HB2 -0.04 -0.03 0.01 -0.04 2.71 2.60 1t3vA20 ASP 50 HB3 -0.04 0.07 0.18 -0.04 2.70 2.86 1t3vA20 HIS 51 H 0.15 0.22 0.14 -0.55 8.41 8.37 1t3vA20 HIS 51 HA 0.07 0.04 0.38 -0.75 4.63 4.36 1t3vA20 HIS 51 HB2 0.01 0.09 -0.10 -0.04 3.26 3.22 1t3vA20 HIS 51 HB3 0.03 0.00 -0.02 -0.04 3.20 3.17 1t3vA20 HIS 51 HD2 0.02 -0.02 0.07 -0.04 6.97 7.00 1t3vA20 HIS 51 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.68 1t3vA20 VAL 52 H 0.11 0.73 -0.29 -0.55 8.24 8.25 1t3vA20 VAL 52 HA 0.06 0.08 0.32 -0.75 4.13 3.84 1t3vA20 VAL 52 HB 0.01 -0.01 -0.04 -0.04 2.12 2.05 1t3vA20 VAL 52 HG13 0.00 0.02 -0.11 -0.04 0.97 0.85 1t3vA20 VAL 52 HG23 0.01 0.06 -0.52 -0.04 0.95 0.46 1t3vA20 HIS 53 H 0.03 0.32 0.30 -0.55 8.41 8.52 1t3vA20 HIS 53 HA -0.01 0.04 0.40 -0.75 4.63 4.31 1t3vA20 HIS 53 HB2 -0.02 -0.02 -0.23 -0.04 3.26 2.95 1t3vA20 HIS 53 HB3 -0.02 0.04 -0.06 -0.04 3.20 3.12 1t3vA20 HIS 53 HD2 -0.12 0.25 0.07 -0.04 6.97 7.12 1t3vA20 HIS 53 HE1 -0.06 -0.00 0.00 -0.04 7.75 7.65 1t3vA20 GLY 54 H 0.13 0.22 0.51 -0.55 8.43 8.74 1t3vA20 GLY 54 HA2 0.05 0.04 0.32 -0.51 4.01 3.91 1t3vA20 GLY 54 HA3 0.05 0.08 0.40 -0.51 4.01 4.04 1t3vA20 ALA 55 H 0.09 0.61 0.35 -0.55 8.40 8.90 1t3vA20 ALA 55 HA 0.06 0.16 0.62 -0.75 4.34 4.42 1t3vA20 ALA 55 HB3 0.07 0.04 0.08 -0.04 1.41 1.56 1t3vA20 VAL 56 H 0.09 0.15 -0.03 -0.55 8.24 7.90 1t3vA20 VAL 56 HA 0.17 0.03 0.42 -0.75 4.13 4.00 1t3vA20 VAL 56 HB 0.06 -0.01 0.03 -0.04 2.12 2.17 1t3vA20 VAL 56 HG13 0.02 0.00 -0.22 -0.04 0.97 0.73 1t3vA20 VAL 56 HG23 0.01 0.02 -0.07 -0.04 0.95 0.87 1t3vA20 PRO 57 HA 0.29 0.05 0.37 -0.51 4.44 4.64 1t3vA20 PRO 57 HB2 -0.03 0.14 -0.12 -0.04 2.28 2.23 1t3vA20 PRO 57 HB3 -0.09 0.00 0.02 -0.04 2.02 1.91 1t3vA20 PRO 57 HG2 0.01 0.17 -0.09 -0.04 2.03 2.08 1t3vA20 PRO 57 HG3 0.17 -0.05 -0.09 -0.04 2.03 2.01 1t3vA20 PRO 57 HD2 0.09 0.22 -0.60 -0.04 3.68 3.34 1t3vA20 PRO 57 HD3 0.12 0.04 -0.09 -0.04 3.65 3.68 1t3vA20 ASN 58 H 0.10 0.12 -0.52 -0.55 8.53 7.69 1t3vA20 ASN 58 HA 0.03 0.06 0.36 -0.75 4.76 4.46 1t3vA20 ASN 58 HB2 0.02 0.11 0.15 -0.04 2.88 3.12 1t3vA20 ASN 58 HB3 0.06 0.07 0.12 -0.04 2.79 3.00 1t3vA20 ASN 58 HD21 -0.02 0.00 0.07 -0.04 7.03 7.05 1t3vA20 ASN 58 HD22 -0.24 -0.01 -0.01 -0.04 7.74 7.43 1t3vA20 PHE 59 H 0.28 0.42 -0.29 -0.55 8.34 8.19 1t3vA20 PHE 59 HA 0.08 0.07 0.61 -0.75 4.62 4.62 1t3vA20 PHE 59 HB2 0.09 -0.03 0.11 -0.04 3.15 3.28 1t3vA20 PHE 59 HB3 0.14 0.16 0.22 -0.04 3.06 3.55 1t3vA20 PHE 59 HD2 0.21 0.01 0.01 -0.04 7.28 7.48 1t3vA20 PHE 59 HE2 0.29 -0.01 -0.06 -0.04 7.38 7.56 1t3vA20 PHE 59 HZ 0.20 -0.04 -0.03 -0.04 7.32 7.41 1t3vA20 VAL 60 H 0.21 0.37 -0.01 -0.55 8.24 8.26 1t3vA20 VAL 60 HA -0.37 0.03 0.23 -0.75 4.13 3.26 1t3vA20 VAL 60 HB 0.33 0.01 -0.01 -0.04 2.12 2.42 1t3vA20 VAL 60 HG13 -0.10 0.00 -0.03 -0.04 0.97 0.80 1t3vA20 VAL 60 HG23 0.31 0.06 -0.01 -0.04 0.95 1.27 1t3vA20 LYS 61 H 0.07 0.56 -0.43 -0.55 8.42 8.06 1t3vA20 LYS 61 HA 0.04 0.05 0.50 -0.75 4.32 4.15 1t3vA20 LYS 61 HB2 0.05 0.09 0.03 -0.04 1.87 2.00 1t3vA20 LYS 61 HB3 0.06 -0.02 -0.07 -0.04 1.79 1.71 1t3vA20 LYS 61 HG2 0.11 -0.01 -0.09 -0.04 1.46 1.43 1t3vA20 LYS 61 HG3 0.10 -0.09 -0.22 -0.04 1.46 1.21 1t3vA20 LYS 61 HD2 0.07 -0.00 -0.10 -0.04 1.69 1.61 1t3vA20 LYS 61 HD3 0.07 0.17 -0.11 -0.04 1.68 1.76 1t3vA20 LYS 61 HE2 0.02 0.07 0.02 -0.04 2.99 3.06 1t3vA20 LYS 61 HE3 0.02 -0.03 -0.11 -0.04 2.99 2.83 1t3vA20 GLU 62 H -0.05 0.60 -0.24 -0.55 8.60 8.37 1t3vA20 GLU 62 HA 0.00 0.11 0.81 -0.75 4.29 4.46 1t3vA20 GLU 62 HB2 0.04 -0.07 0.16 -0.04 2.09 2.18 1t3vA20 GLU 62 HB3 0.06 0.05 0.16 -0.04 1.99 2.22 1t3vA20 GLU 62 HG2 0.07 0.07 0.19 -0.04 2.34 2.63 1t3vA20 GLU 62 HG3 -0.07 -0.02 -0.16 -0.04 2.34 2.05 1t3vA20 LYS 63 H -0.22 0.29 -0.39 -0.55 8.42 7.55 1t3vA20 LYS 63 HA -0.20 0.07 0.29 -0.75 4.32 3.73 1t3vA20 LYS 63 HB2 -0.53 0.14 0.16 -0.04 1.87 1.59 1t3vA20 LYS 63 HB3 -0.45 -0.04 0.14 -0.04 1.79 1.39 1t3vA20 LYS 63 HG2 -0.62 0.17 -0.08 -0.04 1.46 0.90 1t3vA20 LYS 63 HG3 -0.64 -0.08 -0.06 -0.04 1.46 0.64 1t3vA20 LYS 63 HD2 -0.11 0.06 -0.12 -0.04 1.69 1.48 1t3vA20 LYS 63 HD3 -0.11 -0.02 -0.08 -0.04 1.68 1.42 1t3vA20 LYS 63 HE2 0.22 -0.05 -0.01 -0.04 2.99 3.10 1t3vA20 LYS 63 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1t3vA20 GLY 64 H -0.15 0.40 -0.95 -0.55 8.43 7.18 1t3vA20 GLY 64 HA2 -0.11 0.05 0.23 -0.51 4.01 3.67 1t3vA20 GLY 64 HA3 -0.15 -0.03 0.20 -0.51 4.01 3.53 1t3vA20 ALA 65 H -0.32 0.04 -0.58 -0.55 8.40 6.99 1t3vA20 ALA 65 HA -0.34 0.04 0.13 -0.75 4.34 3.42 1t3vA20 ALA 65 HB3 -0.31 0.00 -0.08 -0.04 1.41 0.98 1t3vA20 GLU 66 H -0.08 0.12 0.29 -0.55 8.60 8.38 1t3vA20 GLU 66 HA -0.06 0.16 0.77 -0.75 4.29 4.41 1t3vA20 GLU 66 HB2 -0.05 -0.22 0.17 -0.04 2.09 1.95 1t3vA20 GLU 66 HB3 -0.04 -0.01 0.06 -0.04 1.99 1.96 1t3vA20 GLU 66 HG2 -0.03 0.02 0.11 -0.04 2.34 2.40 1t3vA20 GLU 66 HG3 -0.05 0.14 -0.15 -0.04 2.34 2.24 1t3vA20 LEU 67 H -0.06 0.51 0.48 -0.55 8.37 8.75 1t3vA20 LEU 67 HA -0.19 0.32 0.93 -0.75 4.35 4.66 1t3vA20 LEU 67 HB2 -0.16 0.02 -0.09 -0.04 1.64 1.36 1t3vA20 LEU 67 HB3 -0.19 -0.02 0.04 -0.04 1.64 1.43 1t3vA20 LEU 67 HG -0.37 -0.00 -0.07 -0.04 1.64 1.16 1t3vA20 LEU 67 HD13 -0.25 0.02 -0.01 -0.04 0.93 0.65 1t3vA20 LEU 67 HD23 -1.06 -0.01 -0.13 -0.04 0.89 -0.35 1t3vA20 VAL 68 H -0.31 0.52 0.35 -0.55 8.24 8.25 1t3vA20 VAL 68 HA -0.30 0.10 0.68 -0.75 4.13 3.86 1t3vA20 VAL 68 HB -0.67 -0.06 -0.00 -0.04 2.12 1.35 1t3vA20 VAL 68 HG13 -0.51 -0.01 -0.13 -0.04 0.97 0.27 1t3vA20 VAL 68 HG23 -1.22 0.04 -0.30 -0.04 0.95 -0.57 1t3vA20 ILE 69 H -0.19 0.70 0.21 -0.55 8.25 8.42 1t3vA20 ILE 69 HA -0.14 0.21 0.79 -0.75 4.18 4.30 1t3vA20 ILE 69 HB -0.10 0.04 0.07 -0.04 1.89 1.86 1t3vA20 ILE 69 HG12 -0.17 0.01 -0.10 -0.04 1.49 1.19 1t3vA20 ILE 69 HG13 -0.29 -0.04 -0.49 -0.04 1.21 0.35 1t3vA20 ILE 69 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.66 1t3vA20 ILE 69 HD13 -0.19 0.01 -0.17 -0.04 0.88 0.49 1t3vA20 VAL 70 H -0.07 0.69 0.17 -0.55 8.24 8.49 1t3vA20 VAL 70 HA 0.03 0.18 0.86 -0.75 4.13 4.45 1t3vA20 VAL 70 HB 0.09 -0.20 0.07 -0.04 2.12 2.03 1t3vA20 VAL 70 HG13 -0.08 0.04 -0.31 -0.04 0.97 0.58 1t3vA20 VAL 70 HG23 -0.03 0.04 -0.12 -0.04 0.95 0.81 1t3vA20 ARG 71 H 0.06 0.10 0.17 -0.55 8.46 8.23 1t3vA20 ARG 71 HA 0.02 0.06 0.93 -0.75 4.34 4.60 1t3vA20 ARG 71 HB2 0.01 0.03 -0.04 -0.04 1.90 1.86 1t3vA20 ARG 71 HB3 -0.00 0.09 0.16 -0.04 1.80 2.00 1t3vA20 ARG 71 HG2 0.01 -0.06 -0.00 -0.04 1.67 1.58 1t3vA20 ARG 71 HG3 0.01 0.07 0.18 -0.04 1.67 1.89 1t3vA20 ARG 71 HD2 0.00 0.04 0.04 -0.04 3.22 3.26 1t3vA20 ARG 71 HD3 -0.02 -0.08 -0.09 -0.04 3.22 2.99 1t3vA20 GLY 72 H 0.08 0.24 0.26 -0.55 8.43 8.46 1t3vA20 GLY 72 HA2 0.11 0.15 0.81 -0.51 4.01 4.58 1t3vA20 GLY 72 HA3 0.19 0.08 0.39 -0.51 4.01 4.16 1t3vA20 ILE 73 H 0.10 0.12 0.03 -0.55 8.25 7.96 1t3vA20 ILE 73 HA 0.22 -0.12 0.63 -0.75 4.18 4.15 1t3vA20 ILE 73 HB 0.10 -0.04 0.09 -0.04 1.89 1.99 1t3vA20 ILE 73 HG12 -0.01 0.15 -0.02 -0.04 1.49 1.57 1t3vA20 ILE 73 HG13 0.17 -0.15 0.13 -0.04 1.21 1.33 1t3vA20 ILE 73 HG23 -0.00 0.04 -0.21 -0.04 0.93 0.71 1t3vA20 ILE 73 HD13 -0.23 0.03 -0.13 -0.04 0.88 0.51 1t3vA20 GLY 74 H 0.12 0.07 0.20 -0.55 8.43 8.27 1t3vA20 GLY 74 HA2 0.06 0.28 0.81 -0.51 4.01 4.64 1t3vA20 GLY 74 HA3 0.05 0.05 0.33 -0.51 4.01 3.93 1t3vA20 ARG 75 H 0.05 0.27 0.14 -0.55 8.46 8.36 1t3vA20 ARG 75 HA 0.06 0.09 0.26 -0.75 4.34 3.99 1t3vA20 ARG 75 HB2 0.06 0.03 0.16 -0.04 1.90 2.11 1t3vA20 ARG 75 HB3 0.03 0.06 0.01 -0.04 1.80 1.86 1t3vA20 ARG 75 HG2 0.16 0.03 0.04 -0.04 1.67 1.86 1t3vA20 ARG 75 HG3 0.08 0.05 0.02 -0.04 1.67 1.77 1t3vA20 ARG 75 HD2 0.05 0.01 -0.07 -0.04 3.22 3.17 1t3vA20 ARG 75 HD3 0.13 -0.04 0.03 -0.04 3.22 3.30 1t3vA20 ARG 76 H 0.01 0.06 -0.31 -0.55 8.46 7.66 1t3vA20 ARG 76 HA -0.05 0.13 0.41 -0.75 4.34 4.08 1t3vA20 ARG 76 HB2 -0.01 0.02 0.07 -0.04 1.90 1.94 1t3vA20 ARG 76 HB3 0.01 -0.08 -0.00 -0.04 1.80 1.69 1t3vA20 ARG 76 HG2 0.01 0.05 -0.03 -0.04 1.67 1.66 1t3vA20 ARG 76 HG3 -0.01 -0.01 -0.20 -0.04 1.67 1.40 1t3vA20 ARG 76 HD2 -0.03 0.01 0.05 -0.04 3.22 3.20 1t3vA20 ARG 76 HD3 -0.01 -0.04 0.04 -0.04 3.22 3.16 1t3vA20 ALA 77 H -0.05 0.30 -0.19 -0.55 8.40 7.92 1t3vA20 ALA 77 HA -0.32 0.13 0.48 -0.75 4.34 3.88 1t3vA20 ALA 77 HB3 -0.25 0.01 0.03 -0.04 1.41 1.17 1t3vA20 ILE 78 H -0.13 0.21 -0.15 -0.55 8.25 7.63 1t3vA20 ILE 78 HA -0.05 0.07 0.49 -0.75 4.18 3.94 1t3vA20 ILE 78 HB -0.00 0.08 0.15 -0.04 1.89 2.07 1t3vA20 ILE 78 HG12 -0.15 -0.00 -0.04 -0.04 1.49 1.25 1t3vA20 ILE 78 HG13 -0.26 0.08 -0.00 -0.04 1.21 0.99 1t3vA20 ILE 78 HG23 0.10 0.02 -0.08 -0.04 0.93 0.93 1t3vA20 ILE 78 HD13 -0.09 0.00 -0.18 -0.04 0.88 0.57 1t3vA20 ALA 79 H -0.11 0.45 -0.26 -0.55 8.40 7.94 1t3vA20 ALA 79 HA -0.07 -0.01 0.15 -0.75 4.34 3.65 1t3vA20 ALA 79 HB3 -0.24 0.05 0.08 -0.04 1.41 1.26 1t3vA20 ALA 80 H -0.36 0.23 -0.73 -0.55 8.40 6.99 1t3vA20 ALA 80 HA -0.12 0.11 0.67 -0.75 4.34 4.24 1t3vA20 ALA 80 HB3 -0.47 0.01 0.04 -0.04 1.41 0.94 1t3vA20 PHE 81 H -0.62 0.34 0.05 -0.55 8.34 7.56 1t3vA20 PHE 81 HA -0.04 0.05 0.33 -0.75 4.62 4.20 1t3vA20 PHE 81 HB2 -0.10 0.07 0.13 -0.04 3.15 3.21 1t3vA20 PHE 81 HB3 -0.09 0.15 -0.05 -0.04 3.06 3.03 1t3vA20 PHE 81 HD2 -0.16 -0.00 -0.14 -0.04 7.28 6.94 1t3vA20 PHE 81 HE2 -0.39 -0.07 -0.17 -0.04 7.38 6.71 1t3vA20 PHE 81 HZ -1.44 -0.08 -0.13 -0.04 7.32 5.63 1t3vA20 GLU 82 H 0.07 0.61 -0.15 -0.55 8.60 8.58 1t3vA20 GLU 82 HA 0.09 -0.00 0.30 -0.75 4.29 3.92 1t3vA20 GLU 82 HB2 0.14 0.06 -0.06 -0.04 2.09 2.19 1t3vA20 GLU 82 HB3 0.23 -0.03 -0.01 -0.04 1.99 2.14 1t3vA20 GLU 82 HG2 0.10 -0.00 -0.05 -0.04 2.34 2.35 1t3vA20 GLU 82 HG3 0.10 0.12 -0.12 -0.04 2.34 2.40 1t3vA20 ALA 83 H 0.05 0.56 -0.69 -0.55 8.40 7.78 1t3vA20 ALA 83 HA 0.07 0.02 0.58 -0.75 4.34 4.26 1t3vA20 ALA 83 HB3 0.04 0.01 0.12 -0.04 1.41 1.55 1t3vA20 MET 84 H 0.07 0.39 -0.25 -0.55 8.47 8.13 1t3vA20 MET 84 HA 0.03 0.12 0.57 -0.75 4.52 4.49 1t3vA20 MET 84 HB2 0.02 0.04 0.10 -0.04 2.15 2.26 1t3vA20 MET 84 HB3 0.03 0.01 0.07 -0.04 2.03 2.11 1t3vA20 MET 84 HG2 0.07 -0.04 -0.14 -0.04 2.63 2.48 1t3vA20 MET 84 HG3 0.08 0.02 0.01 -0.04 2.56 2.63 1t3vA20 MET 84 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 1t3vA20 GLY 85 H 0.05 0.15 -0.06 -0.55 8.43 8.02 1t3vA20 GLY 85 HA2 0.03 -0.05 0.20 -0.51 4.01 3.68 1t3vA20 GLY 85 HA3 0.01 0.06 0.49 -0.51 4.01 4.07 1t3vA20 VAL 86 H 0.06 0.45 -0.24 -0.55 8.24 7.97 1t3vA20 VAL 86 HA -0.04 0.23 0.42 -0.75 4.13 3.99 1t3vA20 VAL 86 HB 0.10 -0.11 0.06 -0.04 2.12 2.13 1t3vA20 VAL 86 HG13 -0.25 -0.04 -0.47 -0.04 0.97 0.17 1t3vA20 VAL 86 HG23 -0.01 0.02 -0.23 -0.04 0.95 0.69 1t3vA20 LYS 87 H -0.07 0.47 0.32 -0.55 8.42 8.58 1t3vA20 LYS 87 HA -0.05 0.04 0.55 -0.75 4.32 4.10 1t3vA20 LYS 87 HB2 -0.03 0.07 0.11 -0.04 1.87 1.97 1t3vA20 LYS 87 HB3 -0.07 0.05 0.18 -0.04 1.79 1.91 1t3vA20 LYS 87 HG2 -0.09 -0.06 -0.27 -0.04 1.46 1.01 1t3vA20 LYS 87 HG3 -0.05 -0.08 -0.03 -0.04 1.46 1.26 1t3vA20 LYS 87 HD2 0.01 0.01 -0.01 -0.04 1.69 1.65 1t3vA20 LYS 87 HD3 0.01 0.04 -0.02 -0.04 1.68 1.68 1t3vA20 LYS 87 HE2 0.01 -0.02 -0.09 -0.04 2.99 2.85 1t3vA20 LYS 87 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 1t3vA20 VAL 88 H -0.10 0.19 0.04 -0.55 8.24 7.81 1t3vA20 VAL 88 HA -0.28 0.19 0.92 -0.75 4.13 4.20 1t3vA20 VAL 88 HB -0.20 0.06 -0.23 -0.04 2.12 1.71 1t3vA20 VAL 88 HG13 -0.02 0.00 0.04 -0.04 0.97 0.96 1t3vA20 VAL 88 HG23 -0.07 -0.03 -0.21 -0.04 0.95 0.59 1t3vA20 ILE 89 H -0.19 0.74 0.27 -0.55 8.25 8.52 1t3vA20 ILE 89 HA -0.07 0.02 0.56 -0.75 4.18 3.94 1t3vA20 ILE 89 HB -0.16 0.08 0.14 -0.04 1.89 1.91 1t3vA20 ILE 89 HG12 -0.01 -0.10 -0.10 -0.04 1.49 1.24 1t3vA20 ILE 89 HG13 -0.10 -0.05 -0.13 -0.04 1.21 0.89 1t3vA20 ILE 89 HG23 -0.00 0.01 -0.25 -0.04 0.93 0.64 1t3vA20 ILE 89 HD13 -0.02 0.03 -0.14 -0.04 0.88 0.71 1t3vA20 LYS 90 H -0.03 0.23 0.11 -0.55 8.42 8.18 1t3vA20 LYS 90 HA -0.03 0.17 0.79 -0.75 4.32 4.50 1t3vA20 LYS 90 HB2 -0.03 0.04 0.11 -0.04 1.87 1.95 1t3vA20 LYS 90 HB3 0.00 -0.02 0.09 -0.04 1.79 1.82 1t3vA20 LYS 90 HG2 -0.06 -0.04 -0.10 -0.04 1.46 1.22 1t3vA20 LYS 90 HG3 -0.06 -0.03 -0.25 -0.04 1.46 1.07 1t3vA20 LYS 90 HD2 -0.21 -0.07 -0.23 -0.04 1.69 1.14 1t3vA20 LYS 90 HD3 -0.16 0.05 -0.21 -0.04 1.68 1.31 1t3vA20 LYS 90 HE2 -0.20 0.07 0.02 -0.04 2.99 2.84 1t3vA20 LYS 90 HE3 -0.46 -0.10 -0.06 -0.04 2.99 2.34 1t3vA20 GLY 91 H 0.01 0.12 0.24 -0.55 8.43 8.26 1t3vA20 GLY 91 HA2 0.02 0.04 0.47 -0.51 4.01 4.03 1t3vA20 GLY 91 HA3 0.02 0.02 0.40 -0.51 4.01 3.95 1t3vA20 ALA 92 H 0.01 0.24 0.02 -0.55 8.40 8.12 1t3vA20 ALA 92 HA 0.02 0.17 0.65 -0.75 4.34 4.42 1t3vA20 ALA 92 HB3 0.01 0.00 -0.12 -0.04 1.41 1.26 1t3vA20 SER 93 H 0.01 0.31 0.15 -0.55 8.46 8.39 1t3vA20 SER 93 HA 0.01 0.13 0.65 -0.75 4.49 4.52 1t3vA20 SER 93 HB2 0.01 -0.04 0.03 -0.04 3.95 3.91 1t3vA20 SER 93 HB3 0.01 0.10 -0.16 -0.04 3.93 3.84 1t3vA20 GLY 94 H 0.01 0.14 0.14 -0.55 8.43 8.17 1t3vA20 GLY 94 HA2 0.01 0.04 0.30 -0.51 4.01 3.85 1t3vA20 GLY 94 HA3 0.01 0.13 0.55 -0.51 4.01 4.19 1t3vA20 THR 95 H 0.01 0.09 0.18 -0.55 8.28 8.00 1t3vA20 THR 95 HA 0.01 0.28 0.72 -0.75 4.39 4.64 1t3vA20 THR 95 HB 0.00 0.16 0.06 -0.04 4.32 4.50 1t3vA20 THR 95 HG23 0.00 0.02 -0.12 -0.04 1.22 1.08 1t3vA20 VAL 96 H 0.01 0.55 0.15 -0.55 8.24 8.40 1t3vA20 VAL 96 HA 0.01 0.07 0.35 -0.75 4.13 3.81 1t3vA20 VAL 96 HB 0.01 0.09 0.21 -0.04 2.12 2.39 1t3vA20 VAL 96 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.85 1t3vA20 VAL 96 HG23 0.02 0.05 0.02 -0.04 0.95 1.00 1t3vA20 GLU 97 H 0.01 0.45 0.04 -0.55 8.60 8.55 1t3vA20 GLU 97 HA 0.02 0.07 0.27 -0.75 4.29 3.89 1t3vA20 GLU 97 HB2 0.01 0.02 0.04 -0.04 2.09 2.12 1t3vA20 GLU 97 HB3 0.01 -0.04 0.12 -0.04 1.99 2.04 1t3vA20 GLU 97 HG2 0.01 0.18 -0.00 -0.04 2.34 2.48 1t3vA20 GLU 97 HG3 0.01 -0.01 -0.17 -0.04 2.34 2.13 1t3vA20 GLU 98 H 0.01 0.19 -0.63 -0.55 8.60 7.62 1t3vA20 GLU 98 HA 0.02 0.10 0.58 -0.75 4.29 4.23 1t3vA20 GLU 98 HB2 0.01 -0.05 0.08 -0.04 2.09 2.08 1t3vA20 GLU 98 HB3 0.01 0.06 0.18 -0.04 1.99 2.20 1t3vA20 GLU 98 HG2 0.01 0.03 -0.07 -0.04 2.34 2.27 1t3vA20 GLU 98 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 1t3vA20 VAL 99 H 0.02 0.65 0.06 -0.55 8.24 8.42 1t3vA20 VAL 99 HA 0.03 0.01 0.32 -0.75 4.13 3.74 1t3vA20 VAL 99 HB 0.02 0.09 0.07 -0.04 2.12 2.26 1t3vA20 VAL 99 HG13 0.01 -0.00 -0.17 -0.04 0.97 0.76 1t3vA20 VAL 99 HG23 0.01 -0.03 -0.20 -0.04 0.95 0.69 1t3vA20 VAL 100 H 0.03 0.54 -0.25 -0.55 8.24 8.01 1t3vA20 VAL 100 HA 0.10 0.05 0.37 -0.75 4.13 3.90 1t3vA20 VAL 100 HB 0.04 0.02 0.04 -0.04 2.12 2.18 1t3vA20 VAL 100 HG13 0.06 -0.00 -0.14 -0.04 0.97 0.85 1t3vA20 VAL 100 HG23 0.03 0.01 -0.04 -0.04 0.95 0.91 1t3vA20 ASN 101 H 0.04 0.30 -0.30 -0.55 8.53 8.02 1t3vA20 ASN 101 HA 0.02 0.02 0.43 -0.75 4.76 4.48 1t3vA20 ASN 101 HB2 0.01 -0.01 0.16 -0.04 2.88 3.00 1t3vA20 ASN 101 HB3 0.02 0.10 0.23 -0.04 2.79 3.10 1t3vA20 ASN 101 HD21 0.00 -0.01 0.04 -0.04 7.03 7.02 1t3vA20 ASN 101 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.68 1t3vA20 GLN 102 H 0.04 0.63 -0.13 -0.55 8.47 8.46 1t3vA20 GLN 102 HA 0.01 0.02 0.34 -0.75 4.36 3.98 1t3vA20 GLN 102 HB2 0.05 0.12 0.11 -0.04 2.15 2.38 1t3vA20 GLN 102 HB3 0.03 -0.06 0.01 -0.04 2.02 1.96 1t3vA20 GLN 102 HG2 0.02 0.01 0.00 -0.04 2.40 2.39 1t3vA20 GLN 102 HG3 0.02 -0.04 -0.17 -0.04 2.39 2.16 1t3vA20 GLN 102 HE21 0.01 -0.05 -0.05 -0.04 6.97 6.84 1t3vA20 GLN 102 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 1t3vA20 TYR 103 H 0.14 0.56 -0.15 -0.55 8.29 8.29 1t3vA20 TYR 103 HA -0.01 -0.00 0.59 -0.75 4.56 4.38 1t3vA20 TYR 103 HB2 -0.01 -0.05 0.07 -0.04 3.06 3.02 1t3vA20 TYR 103 HB3 -0.01 0.16 0.17 -0.04 2.98 3.26 1t3vA20 TYR 103 HD2 -0.01 0.02 -0.07 -0.04 7.15 7.04 1t3vA20 TYR 103 HE2 -0.01 0.01 -0.09 -0.04 6.85 6.71 1t3vA20 LEU 104 H -0.01 0.57 -0.01 -0.55 8.37 8.38 1t3vA20 LEU 104 HA -0.36 0.05 0.40 -0.75 4.35 3.69 1t3vA20 LEU 104 HB2 -0.02 0.04 0.18 -0.04 1.64 1.79 1t3vA20 LEU 104 HB3 -0.06 -0.03 0.04 -0.04 1.64 1.55 1t3vA20 LEU 104 HG -0.05 -0.00 0.03 -0.04 1.64 1.58 1t3vA20 LEU 104 HD13 0.16 -0.04 -0.07 -0.04 0.93 0.94 1t3vA20 LEU 104 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.81 1t3vA20 SER 105 H -0.07 0.44 -0.37 -0.55 8.46 7.91 1t3vA20 SER 105 HA -0.06 0.03 0.42 -0.75 4.49 4.12 1t3vA20 SER 105 HB2 -0.02 0.01 0.14 -0.04 3.95 4.03 1t3vA20 SER 105 HB3 -0.03 -0.08 0.15 -0.04 3.93 3.93 1t3vA20 GLY 106 H -0.18 0.50 -0.65 -0.55 8.43 7.55 1t3vA20 GLY 106 HA2 -0.13 0.08 0.31 -0.51 4.01 3.76 1t3vA20 GLY 106 HA3 -0.07 -0.01 0.35 -0.51 4.01 3.77 1t3vA20 GLN 107 H -0.03 0.39 -0.20 -0.55 8.47 8.09 1t3vA20 GLN 107 HA 0.00 0.07 0.55 -0.75 4.36 4.22 1t3vA20 GLN 107 HB2 0.01 -0.05 0.07 -0.04 2.15 2.14 1t3vA20 GLN 107 HB3 0.01 -0.07 0.04 -0.04 2.02 1.96 1t3vA20 GLN 107 HG2 -0.01 0.07 -0.05 -0.04 2.40 2.37 1t3vA20 GLN 107 HG3 -0.00 -0.10 0.01 -0.04 2.39 2.26 1t3vA20 GLN 107 HE21 -0.01 -0.07 0.00 -0.04 6.97 6.85 1t3vA20 GLN 107 HE22 -0.01 -0.03 -0.00 -0.04 7.69 7.60 1t3vA20 LEU 108 H 0.04 0.20 -0.10 -0.55 8.37 7.96 1t3vA20 LEU 108 HA 0.05 0.09 0.42 -0.75 4.35 4.16 1t3vA20 LEU 108 HB2 0.13 -0.05 -0.15 -0.04 1.64 1.53 1t3vA20 LEU 108 HB3 0.17 -0.00 -0.10 -0.04 1.64 1.67 1t3vA20 LEU 108 HG 0.04 0.12 -0.04 -0.04 1.64 1.72 1t3vA20 LEU 108 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 1t3vA20 LEU 108 HD23 0.06 -0.03 -0.03 -0.04 0.89 0.85 1t3vA20 LYS 109 H 0.04 0.41 0.30 -0.55 8.42 8.62 1t3vA20 LYS 109 HA 0.06 0.08 0.49 -0.75 4.32 4.21 1t3vA20 LYS 109 HB2 0.04 -0.17 0.17 -0.04 1.87 1.87 1t3vA20 LYS 109 HB3 0.04 0.24 -0.11 -0.04 1.79 1.92 1t3vA20 LYS 109 HG2 0.04 -0.06 -0.24 -0.04 1.46 1.15 1t3vA20 LYS 109 HG3 0.03 -0.04 -0.03 -0.04 1.46 1.38 1t3vA20 LYS 109 HD2 0.03 0.18 -0.07 -0.04 1.69 1.78 1t3vA20 LYS 109 HD3 0.03 -0.02 0.08 -0.04 1.68 1.74 1t3vA20 LYS 109 HE2 0.03 -0.05 -0.02 -0.04 2.99 2.90 1t3vA20 LYS 109 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 1t3vA20 ASP 110 H 0.03 0.23 0.20 -0.55 8.40 8.31 1t3vA20 ASP 110 HA 0.02 0.20 0.74 -0.75 4.63 4.84 1t3vA20 ASP 110 HB2 -0.05 -0.00 0.23 -0.04 2.71 2.85 1t3vA20 ASP 110 HB3 -0.05 -0.33 0.26 -0.04 2.70 2.54 1t3vA20 SER 111 H 0.05 -0.01 0.05 -0.55 8.46 7.99 1t3vA20 SER 111 HA 0.05 0.04 0.27 -0.75 4.49 4.10 1t3vA20 SER 111 HB2 0.07 -0.02 -0.23 -0.04 3.95 3.72 1t3vA20 SER 111 HB3 0.10 0.26 0.26 -0.04 3.93 4.51 1t3vA20 ASP 112 H 0.05 0.16 0.16 -0.55 8.40 8.22 1t3vA20 ASP 112 HA 0.07 0.08 0.74 -0.75 4.63 4.76 1t3vA20 ASP 112 HB2 0.02 0.07 0.07 -0.04 2.71 2.83 1t3vA20 ASP 112 HB3 0.03 -0.01 0.14 -0.04 2.70 2.82 1t3vA20 TYR 113 H 0.14 0.17 0.10 -0.55 8.29 8.15 1t3vA20 TYR 113 HA 0.01 0.15 0.76 -0.75 4.56 4.74 1t3vA20 TYR 113 HB2 0.01 0.09 -0.10 -0.04 3.06 3.03 1t3vA20 TYR 113 HB3 0.02 0.03 -0.04 -0.04 2.98 2.94 1t3vA20 TYR 113 HD2 0.02 0.22 0.03 -0.04 7.15 7.38 1t3vA20 TYR 113 HE2 0.02 -0.02 0.01 -0.04 6.85 6.82 1t3vA20 GLU 114 H -0.40 0.14 0.14 -0.55 8.60 7.94 1t3vA20 GLU 114 HA -0.01 0.17 0.77 -0.75 4.29 4.46 1t3vA20 GLU 114 HB2 -0.06 0.02 0.08 -0.04 2.09 2.09 1t3vA20 GLU 114 HB3 -0.12 0.03 -0.07 -0.04 1.99 1.79 1t3vA20 GLU 114 HG2 -0.46 -0.03 0.05 -0.04 2.34 1.86 1t3vA20 GLU 114 HG3 -0.16 0.01 -0.10 -0.04 2.34 2.04 1t3vA20 VAL 115 H -0.01 0.14 0.15 -0.55 8.24 7.97 1t3vA20 VAL 115 HA 0.06 0.18 0.65 -0.75 4.13 4.26 1t3vA20 VAL 115 HB -0.14 0.06 -0.03 -0.04 2.12 1.96 1t3vA20 VAL 115 HG13 -0.00 0.03 -0.12 -0.04 0.97 0.83 1t3vA20 VAL 115 HG23 -0.05 -0.00 -0.02 -0.04 0.95 0.84 1t3vA20 HIS 116 H -0.16 0.19 0.05 -0.55 8.41 7.95 1t3vA20 HIS 116 HA 0.04 0.03 0.51 -0.75 4.63 4.45 1t3vA20 HIS 116 HB2 0.04 0.20 -0.01 -0.04 3.26 3.46 1t3vA20 HIS 116 HB3 0.03 -0.04 0.03 -0.04 3.20 3.18 1t3vA20 HIS 116 HD2 0.01 0.07 -0.12 -0.04 6.97 6.89 1t3vA20 HIS 116 HE1 -0.02 0.07 -0.10 -0.04 7.75 7.65 1t3vA20 ASP 117 H 0.05 0.26 0.20 -0.55 8.40 8.36 1t3vA20 ASP 117 HA -0.01 0.06 0.37 -0.75 4.63 4.29 1t3vA20 ASP 117 HB2 -0.00 0.03 0.13 -0.04 2.71 2.82 1t3vA20 ASP 117 HB3 0.03 -0.08 0.17 -0.04 2.70 2.78 1t3vA20 HIS 118 H 0.17 0.01 -0.05 -0.55 8.41 8.00 1t3vA20 HIS 118 HA 0.10 0.07 0.52 -0.75 4.63 4.57 1t3vA20 HIS 118 HB2 0.06 -0.07 0.10 -0.04 3.26 3.31 1t3vA20 HIS 118 HB3 0.09 0.00 -0.03 -0.04 3.20 3.22 1t3vA20 HIS 118 HD2 0.04 0.26 0.12 -0.04 6.97 7.35 1t3vA20 HIS 118 HE1 0.02 -0.02 -0.00 -0.04 7.75 7.70 1t3vA20 HIS 119 H 0.30 0.21 0.26 -0.55 8.41 8.63 1t3vA20 HIS 119 HA -0.11 0.14 0.36 -0.75 4.63 4.27 1t3vA20 HIS 119 HB2 -0.04 -0.11 0.13 -0.04 3.26 3.20 1t3vA20 HIS 119 HB3 0.18 0.17 -0.02 -0.04 3.20 3.47 1t3vA20 HIS 119 HD2 0.03 0.21 0.08 -0.04 6.97 7.24 1t3vA20 HIS 119 HE1 -0.07 0.01 0.02 -0.04 7.75 7.66 1t3vA20 HIS 120 H -0.25 0.17 -0.12 -0.55 8.41 7.66 1t3vA20 HIS 120 HA -0.19 0.06 0.42 -0.75 4.63 4.16 1t3vA20 HIS 120 HB2 -0.05 0.02 0.10 -0.04 3.26 3.30 1t3vA20 HIS 120 HB3 -0.06 0.10 0.07 -0.04 3.20 3.27 1t3vA20 HIS 120 HD2 -0.05 0.08 0.03 -0.04 6.97 6.98 1t3vA20 HIS 120 HE1 -0.06 -0.01 -0.09 -0.04 7.75 7.54 1t3vA20 HIS 121 H -0.21 0.11 0.02 -0.55 8.41 7.78 1t3vA20 HIS 121 HA 0.07 -0.03 0.38 -0.75 4.63 4.30 1t3vA20 HIS 121 HB2 -0.01 0.00 -0.01 -0.04 3.26 3.20 1t3vA20 HIS 121 HB3 -0.01 0.09 0.14 -0.04 3.20 3.37 1t3vA20 HIS 121 HD2 0.10 0.06 0.05 -0.04 6.97 7.13 1t3vA20 HIS 121 HE1 0.04 -0.01 0.01 -0.04 7.75 7.74 1t3vA20 GLU 122 H 0.20 0.01 0.04 -0.55 8.60 8.29 1t3vA20 GLU 122 HA -0.05 0.08 0.48 -0.75 4.29 4.05 1t3vA20 GLU 122 HB2 0.06 0.15 0.06 -0.04 2.09 2.33 1t3vA20 GLU 122 HB3 0.05 -0.04 0.10 -0.04 1.99 2.06 1t3vA20 GLU 122 HG2 0.15 -0.01 -0.08 -0.04 2.34 2.35 1t3vA20 GLU 122 HG3 0.09 0.09 -0.04 -0.04 2.34 2.44 1t3vA20 HIS 123 H 0.08 0.30 0.24 -0.55 8.41 8.49 1t3vA20 HIS 123 HA 0.09 0.10 0.54 -0.75 4.63 4.60 1t3vA20 HIS 123 HB2 0.05 0.02 0.04 -0.04 3.26 3.34 1t3vA20 HIS 123 HB3 0.09 -0.06 0.11 -0.04 3.20 3.30 1t3vA20 HIS 123 HD2 0.04 -0.04 -0.02 -0.04 6.97 6.91 1t3vA20 HIS 123 HE1 -0.03 -0.06 -0.02 -0.04 7.75 7.58 1t3vA20 HIS 124 H 0.28 0.08 0.03 -0.55 8.41 8.26 1t3vA20 HIS 124 HA 0.06 0.20 0.35 -0.75 4.63 4.48 1t3vA20 HIS 124 HB2 0.04 0.10 0.05 -0.04 3.26 3.41 1t3vA20 HIS 124 HB3 0.04 -0.02 0.09 -0.04 3.20 3.26 1t3vA20 HIS 124 HD2 0.01 -0.04 0.03 -0.04 6.97 6.92 1t3vA20 HIS 124 HE1 0.03 0.01 0.00 -0.04 7.75 7.75