============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 11 0.900 -3.139 -4.757 9.494 -99.200 -91.000 PHE 54 1.000 -8.516 6.216 -7.191 -99.200 -91.000 TRP 56 1.040 -5.304 3.631 -7.831 -99.200 -91.000 TRP6 56 1.020 -5.647 1.391 -8.613 -99.200 -91.000 HIS 57 0.900 -2.351 5.105 -1.437 -99.200 -91.000 HIS 58 0.900 0.686 1.965 -7.421 -99.200 -91.000 PHE 60 1.000 6.877 -0.482 -8.197 -99.200 -91.000 PHE 69 1.000 -3.840 11.260 -6.698 -99.200 -91.000 PHE 70 1.000 -4.582 10.679 1.306 -99.200 -91.000 HIS 71 0.900 -9.735 13.096 -4.689 -99.200 -91.000 PHE 77 1.000 -12.576 12.132 10.354 -99.200 -91.000 PHE 78 1.000 -7.667 16.938 9.204 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jorA2 MET 1 HA 0.01 -0.03 0.12 -0.75 4.52 3.87 2jorA2 MET 1 HB2 0.01 -0.03 -0.05 -0.04 2.15 2.04 2jorA2 MET 1 HB3 0.01 -0.01 -0.04 -0.04 2.03 1.95 2jorA2 MET 1 HG2 0.01 -0.00 0.01 -0.04 2.63 2.60 2jorA2 MET 1 HG3 0.01 -0.01 -0.03 -0.04 2.56 2.50 2jorA2 MET 1 HE3 0.02 -0.00 -0.03 -0.04 2.10 2.05 2jorA2 ILE 2 H 0.00 0.18 0.03 -0.55 8.25 7.91 2jorA2 ILE 2 HA 0.00 -0.03 0.43 -0.75 4.18 3.83 2jorA2 ILE 2 HB -0.00 -0.01 0.07 -0.04 1.89 1.90 2jorA2 ILE 2 HG12 -0.00 -0.01 -0.00 -0.04 1.49 1.43 2jorA2 ILE 2 HG13 -0.00 -0.02 0.05 -0.04 1.21 1.21 2jorA2 ILE 2 HG23 -0.01 0.03 -0.13 -0.04 0.93 0.78 2jorA2 ILE 2 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.82 2jorA2 ASP 3 H 0.00 0.06 0.18 -0.55 8.40 8.10 2jorA2 ASP 3 HA 0.00 -0.00 0.41 -0.75 4.63 4.29 2jorA2 ASP 3 HB2 -0.00 -0.03 0.11 -0.04 2.71 2.75 2jorA2 ASP 3 HB3 0.00 0.05 0.04 -0.04 2.70 2.75 2jorA2 ASN 4 H 0.00 0.04 0.17 -0.55 8.53 8.20 2jorA2 ASN 4 HA -0.00 0.07 0.40 -0.75 4.76 4.47 2jorA2 ASN 4 HB2 -0.00 -0.02 0.02 -0.04 2.88 2.84 2jorA2 ASN 4 HB3 -0.00 0.03 0.11 -0.04 2.79 2.88 2jorA2 ASN 4 HD21 0.00 0.03 0.05 -0.04 7.03 7.07 2jorA2 ASN 4 HD22 0.00 -0.02 0.02 -0.04 7.74 7.71 2jorA2 GLU 5 H -0.00 0.21 0.14 -0.55 8.60 8.40 2jorA2 GLU 5 HA -0.00 -0.03 0.44 -0.75 4.29 3.94 2jorA2 GLU 5 HB2 -0.01 0.04 -0.04 -0.04 2.09 2.04 2jorA2 GLU 5 HB3 -0.01 0.14 -0.14 -0.04 1.99 1.94 2jorA2 GLU 5 HG2 -0.01 0.04 -0.23 -0.04 2.34 2.11 2jorA2 GLU 5 HG3 -0.01 0.02 -0.22 -0.04 2.34 2.09 2jorA2 LYS 6 H -0.00 0.09 0.09 -0.55 8.42 8.04 2jorA2 LYS 6 HA -0.00 0.07 0.47 -0.75 4.32 4.10 2jorA2 LYS 6 HB2 -0.00 -0.11 0.25 -0.04 1.87 1.96 2jorA2 LYS 6 HB3 -0.00 0.02 0.08 -0.04 1.79 1.85 2jorA2 LYS 6 HG2 -0.00 0.02 0.03 -0.04 1.46 1.46 2jorA2 LYS 6 HG3 -0.00 -0.04 0.07 -0.04 1.46 1.44 2jorA2 LYS 6 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 2jorA2 LYS 6 HD3 -0.00 0.01 0.06 -0.04 1.68 1.70 2jorA2 LYS 6 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 2jorA2 LYS 6 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.97 2jorA2 VAL 7 H -0.01 0.02 0.10 -0.55 8.24 7.80 2jorA2 VAL 7 HA -0.01 0.01 0.47 -0.75 4.13 3.85 2jorA2 VAL 7 HB -0.01 -0.05 0.10 -0.04 2.12 2.12 2jorA2 VAL 7 HG13 -0.01 0.03 0.02 -0.04 0.97 0.97 2jorA2 VAL 7 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.80 2jorA2 THR 8 H -0.01 0.02 0.08 -0.55 8.28 7.82 2jorA2 THR 8 HA -0.01 0.15 0.31 -0.75 4.39 4.08 2jorA2 THR 8 HB -0.02 -0.05 0.11 -0.04 4.32 4.33 2jorA2 THR 8 HG23 -0.01 0.02 0.04 -0.04 1.22 1.23 2jorA2 SER 9 H -0.01 0.05 -0.07 -0.55 8.46 7.88 2jorA2 SER 9 HA -0.02 0.09 0.47 -0.75 4.49 4.28 2jorA2 SER 9 HB2 -0.01 -0.04 0.02 -0.04 3.95 3.88 2jorA2 SER 9 HB3 -0.02 0.01 0.06 -0.04 3.93 3.94 2jorA2 GLY 10 H 0.00 0.32 0.03 -0.55 8.43 8.23 2jorA2 GLY 10 HA2 0.02 -0.03 0.55 -0.51 4.01 4.05 2jorA2 GLY 10 HA3 0.02 0.02 0.31 -0.51 4.01 3.85 2jorA2 HIS 11 H 0.04 0.04 0.07 -0.55 8.41 8.02 2jorA2 HIS 11 HA -0.01 -0.04 0.36 -0.75 4.63 4.18 2jorA2 HIS 11 HB2 -0.01 -0.08 -0.12 -0.04 3.26 3.00 2jorA2 HIS 11 HB3 -0.02 0.36 -0.09 -0.04 3.20 3.41 2jorA2 HIS 11 HD2 -0.01 -0.00 0.05 -0.04 6.97 6.96 2jorA2 HIS 11 HE1 -0.01 -0.05 0.09 -0.04 7.75 7.75 2jorA2 THR 12 H -0.92 0.03 0.14 -0.55 8.28 6.98 2jorA2 THR 12 HA -0.02 0.09 0.51 -0.75 4.39 4.21 2jorA2 THR 12 HB -0.01 0.03 0.04 -0.04 4.32 4.34 2jorA2 THR 12 HG23 -0.20 -0.01 0.04 -0.04 1.22 1.01 2jorA2 THR 13 H 0.33 -0.02 0.11 -0.55 8.28 8.16 2jorA2 THR 13 HA 0.06 0.12 0.62 -0.75 4.39 4.44 2jorA2 THR 13 HB 0.04 -0.05 -0.01 -0.04 4.32 4.26 2jorA2 THR 13 HG23 0.07 -0.01 -0.05 -0.04 1.22 1.19 2jorA2 THR 14 H 0.01 0.03 0.03 -0.55 8.28 7.80 2jorA2 THR 14 HA -0.03 0.16 0.29 -0.75 4.39 4.05 2jorA2 THR 14 HB -0.03 0.04 0.10 -0.04 4.32 4.38 2jorA2 THR 14 HG23 -0.05 0.02 0.08 -0.04 1.22 1.23 2jorA2 THR 15 H -0.06 0.08 0.09 -0.55 8.28 7.84 2jorA2 THR 15 HA -0.13 0.18 0.73 -0.75 4.39 4.42 2jorA2 THR 15 HB -0.07 0.04 -0.02 -0.04 4.32 4.23 2jorA2 THR 15 HG23 -0.07 0.01 -0.04 -0.04 1.22 1.09 2jorA2 ARG 16 H -0.11 0.25 0.14 -0.55 8.46 8.19 2jorA2 ARG 16 HA -0.07 0.17 0.87 -0.75 4.34 4.55 2jorA2 ARG 16 HB2 -0.04 0.05 0.08 -0.04 1.90 1.96 2jorA2 ARG 16 HB3 -0.05 0.02 -0.15 -0.04 1.80 1.58 2jorA2 ARG 16 HG2 -0.05 0.01 -0.15 -0.04 1.67 1.44 2jorA2 ARG 16 HG3 -0.02 0.01 -0.06 -0.04 1.67 1.55 2jorA2 ARG 16 HD2 -0.11 0.06 -0.14 -0.04 3.22 2.98 2jorA2 ARG 16 HD3 -0.15 -0.03 0.12 -0.04 3.22 3.11 2jorA2 ARG 17 H -0.06 0.29 0.13 -0.55 8.46 8.26 2jorA2 ARG 17 HA -0.03 0.03 0.09 -0.75 4.34 3.67 2jorA2 ARG 17 HB2 -0.03 -0.04 -0.35 -0.04 1.90 1.43 2jorA2 ARG 17 HB3 -0.03 0.10 0.32 -0.04 1.80 2.15 2jorA2 ARG 17 HG2 -0.02 -0.04 0.12 -0.04 1.67 1.70 2jorA2 ARG 17 HG3 -0.01 0.00 -0.01 -0.04 1.67 1.60 2jorA2 ARG 17 HD2 -0.01 -0.00 0.00 -0.04 3.22 3.17 2jorA2 ARG 17 HD3 -0.02 0.01 0.05 -0.04 3.22 3.22 2jorA2 SER 18 H -0.06 -0.08 -0.06 -0.55 8.46 7.71 2jorA2 SER 18 HA -0.04 0.14 0.63 -0.75 4.49 4.47 2jorA2 SER 18 HB2 -0.04 -0.01 -0.03 -0.04 3.95 3.83 2jorA2 SER 18 HB3 -0.04 0.13 -0.25 -0.04 3.93 3.73 2jorA2 CYS 19 H -0.08 -0.10 0.14 -0.55 8.50 7.91 2jorA2 CYS 19 HA -0.11 0.17 0.83 -0.75 4.58 4.71 2jorA2 CYS 19 HB2 -0.10 0.04 -0.00 -0.04 2.97 2.86 2jorA2 CYS 19 HB3 -0.17 0.21 0.02 -0.04 2.97 3.00 2jorA2 SER 20 H -0.34 0.20 0.21 -0.55 8.46 7.98 2jorA2 SER 20 HA -0.22 -0.15 0.65 -0.75 4.49 4.01 2jorA2 SER 20 HB2 -1.38 0.35 0.28 -0.04 3.95 3.17 2jorA2 SER 20 HB3 -0.59 -0.04 0.12 -0.04 3.93 3.37 2jorA2 LYS 21 H -0.12 0.33 0.45 -0.55 8.42 8.53 2jorA2 LYS 21 HA -0.19 0.21 0.84 -0.75 4.32 4.43 2jorA2 LYS 21 HB2 -0.08 -0.16 0.20 -0.04 1.87 1.79 2jorA2 LYS 21 HB3 -0.05 -0.05 -0.06 -0.04 1.79 1.59 2jorA2 LYS 21 HG2 -0.19 0.10 -0.53 -0.04 1.46 0.80 2jorA2 LYS 21 HG3 -0.10 0.20 -0.06 -0.04 1.46 1.47 2jorA2 LYS 21 HD2 -0.03 -0.08 -0.11 -0.04 1.69 1.42 2jorA2 LYS 21 HD3 -0.21 0.11 -0.03 -0.04 1.68 1.51 2jorA2 LYS 21 HE2 -0.12 0.01 -0.08 -0.04 2.99 2.76 2jorA2 LYS 21 HE3 -0.04 -0.06 -0.05 -0.04 2.99 2.80 2jorA2 VAL 22 H -0.01 0.48 0.16 -0.55 8.24 8.33 2jorA2 VAL 22 HA 0.08 -0.11 1.07 -0.75 4.13 4.41 2jorA2 VAL 22 HB 0.26 0.02 0.01 -0.04 2.12 2.36 2jorA2 VAL 22 HG13 0.17 -0.06 -0.13 -0.04 0.97 0.92 2jorA2 VAL 22 HG23 0.36 0.09 0.10 -0.04 0.95 1.46 2jorA2 ILE 23 H 0.07 0.24 0.16 -0.55 8.25 8.16 2jorA2 ILE 23 HA 0.10 0.08 0.90 -0.75 4.18 4.51 2jorA2 ILE 23 HB 0.05 -0.09 0.12 -0.04 1.89 1.93 2jorA2 ILE 23 HG12 0.07 -0.05 -0.10 -0.04 1.49 1.37 2jorA2 ILE 23 HG13 0.09 0.13 -0.23 -0.04 1.21 1.16 2jorA2 ILE 23 HG23 0.05 0.01 -0.13 -0.04 0.93 0.82 2jorA2 ILE 23 HD13 0.04 -0.01 -0.34 -0.04 0.88 0.53 2jorA2 THR 24 H 0.07 0.13 0.04 -0.55 8.28 7.97 2jorA2 THR 24 HA -0.02 0.32 0.49 -0.75 4.39 4.42 2jorA2 THR 24 HB -0.04 -0.04 -0.22 -0.04 4.32 3.98 2jorA2 THR 24 HG23 -0.04 -0.00 -0.11 -0.04 1.22 1.02 2jorA2 LYS 25 H -0.03 0.70 0.14 -0.55 8.42 8.68 2jorA2 LYS 25 HA -0.05 0.28 0.94 -0.75 4.32 4.73 2jorA2 LYS 25 HB2 -0.01 -0.03 0.26 -0.04 1.87 2.05 2jorA2 LYS 25 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.72 2jorA2 LYS 25 HG2 0.02 0.04 -0.08 -0.04 1.46 1.40 2jorA2 LYS 25 HG3 0.01 -0.06 -0.34 -0.04 1.46 1.03 2jorA2 LYS 25 HD2 0.01 -0.03 -0.07 -0.04 1.69 1.56 2jorA2 LYS 25 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.59 2jorA2 LYS 25 HE2 0.04 -0.01 -0.08 -0.04 2.99 2.90 2jorA2 LYS 25 HE3 0.03 -0.03 -0.12 -0.04 2.99 2.83 2jorA2 THR 26 H -0.11 0.27 0.09 -0.55 8.28 7.98 2jorA2 THR 26 HA -0.05 0.29 1.12 -0.75 4.39 5.00 2jorA2 THR 26 HB -0.11 -0.02 0.14 -0.04 4.32 4.29 2jorA2 THR 26 HG23 -0.04 0.01 -0.17 -0.04 1.22 0.98 2jorA2 VAL 27 H -0.02 0.48 0.24 -0.55 8.24 8.38 2jorA2 VAL 27 HA -0.01 0.12 0.87 -0.75 4.13 4.36 2jorA2 VAL 27 HB -0.01 -0.07 0.20 -0.04 2.12 2.19 2jorA2 VAL 27 HG13 -0.00 0.00 -0.09 -0.04 0.97 0.84 2jorA2 VAL 27 HG23 -0.01 0.03 -0.12 -0.04 0.95 0.81 2jorA2 THR 28 H -0.00 0.22 0.11 -0.55 8.28 8.06 2jorA2 THR 28 HA -0.00 0.21 0.92 -0.75 4.39 4.76 2jorA2 THR 28 HB 0.00 -0.02 0.17 -0.04 4.32 4.44 2jorA2 THR 28 HG23 0.00 -0.00 -0.16 -0.04 1.22 1.02 2jorA2 ASN 29 H -0.00 0.59 0.25 -0.55 8.53 8.82 2jorA2 ASN 29 HA 0.00 0.14 0.84 -0.75 4.76 4.99 2jorA2 ASN 29 HB2 0.00 0.06 0.03 -0.04 2.88 2.92 2jorA2 ASN 29 HB3 -0.00 0.01 0.21 -0.04 2.79 2.97 2jorA2 ASN 29 HD21 0.00 0.04 -0.00 -0.04 7.03 7.03 2jorA2 ASN 29 HD22 0.00 0.04 -0.00 -0.04 7.74 7.74 2jorA2 ALA 30 H 0.00 0.25 0.17 -0.55 8.40 8.27 2jorA2 ALA 30 HA 0.00 0.08 0.31 -0.75 4.34 3.98 2jorA2 ALA 30 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 2jorA2 ASP 31 H 0.00 -0.09 -1.13 -0.55 8.40 6.63 2jorA2 ASP 31 HA 0.00 0.09 0.40 -0.75 4.63 4.36 2jorA2 ASP 31 HB2 0.00 -0.04 0.03 -0.04 2.71 2.66 2jorA2 ASP 31 HB3 0.00 0.03 0.09 -0.04 2.70 2.78 2jorA2 GLY 32 H 0.00 0.40 -0.43 -0.55 8.43 7.85 2jorA2 GLY 32 HA2 -0.00 -0.01 0.23 -0.51 4.01 3.72 2jorA2 GLY 32 HA3 -0.00 0.15 0.73 -0.51 4.01 4.38 2jorA2 ARG 33 H -0.00 0.16 0.05 -0.55 8.46 8.12 2jorA2 ARG 33 HA -0.00 0.20 0.91 -0.75 4.34 4.70 2jorA2 ARG 33 HB2 -0.00 0.00 0.02 -0.04 1.90 1.88 2jorA2 ARG 33 HB3 -0.00 0.06 -0.12 -0.04 1.80 1.70 2jorA2 ARG 33 HG2 -0.00 -0.05 0.01 -0.04 1.67 1.58 2jorA2 ARG 33 HG3 -0.00 -0.05 -0.05 -0.04 1.67 1.53 2jorA2 ARG 33 HD2 -0.00 0.02 -0.07 -0.04 3.22 3.12 2jorA2 ARG 33 HD3 -0.00 0.04 -0.05 -0.04 3.22 3.17 2jorA2 THR 34 H -0.00 0.24 0.14 -0.55 8.28 8.10 2jorA2 THR 34 HA -0.01 0.32 0.90 -0.75 4.39 4.84 2jorA2 THR 34 HB -0.01 -0.02 0.01 -0.04 4.32 4.26 2jorA2 THR 34 HG23 -0.01 0.02 -0.20 -0.04 1.22 0.99 2jorA2 GLU 35 H -0.01 0.36 0.29 -0.55 8.60 8.69 2jorA2 GLU 35 HA -0.01 0.19 0.91 -0.75 4.29 4.62 2jorA2 GLU 35 HB2 -0.01 -0.00 -0.02 -0.04 2.09 2.02 2jorA2 GLU 35 HB3 -0.01 -0.03 0.07 -0.04 1.99 1.98 2jorA2 GLU 35 HG2 -0.01 0.02 -0.14 -0.04 2.34 2.17 2jorA2 GLU 35 HG3 -0.01 0.02 0.09 -0.04 2.34 2.41 2jorA2 THR 36 H -0.01 0.19 0.13 -0.55 8.28 8.05 2jorA2 THR 36 HA -0.03 0.24 1.02 -0.75 4.39 4.87 2jorA2 THR 36 HB -0.03 0.10 -0.03 -0.04 4.32 4.32 2jorA2 THR 36 HG23 -0.03 -0.02 -0.24 -0.04 1.22 0.89 2jorA2 THR 37 H -0.02 0.94 0.34 -0.55 8.28 8.99 2jorA2 THR 37 HA -0.01 0.05 0.88 -0.75 4.39 4.56 2jorA2 THR 37 HB -0.00 -0.02 0.07 -0.04 4.32 4.32 2jorA2 THR 37 HG23 -0.00 -0.01 -0.00 -0.04 1.22 1.16 2jorA2 LYS 38 H 0.00 0.10 0.15 -0.55 8.42 8.11 2jorA2 LYS 38 HA 0.01 -0.07 0.38 -0.75 4.32 3.89 2jorA2 LYS 38 HB2 0.02 0.10 -0.04 -0.04 1.87 1.91 2jorA2 LYS 38 HB3 0.03 -0.03 0.17 -0.04 1.79 1.92 2jorA2 LYS 38 HG2 0.01 -0.17 -0.52 -0.04 1.46 0.74 2jorA2 LYS 38 HG3 0.02 -0.00 -0.20 -0.04 1.46 1.25 2jorA2 LYS 38 HD2 0.04 -0.00 -0.00 -0.04 1.69 1.68 2jorA2 LYS 38 HD3 0.02 -0.01 0.03 -0.04 1.68 1.69 2jorA2 LYS 38 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 2jorA2 LYS 38 HE3 0.02 0.03 -0.07 -0.04 2.99 2.92 2jorA2 GLU 39 H 0.02 -0.02 0.14 -0.55 8.60 8.20 2jorA2 GLU 39 HA -0.00 0.13 0.66 -0.75 4.29 4.32 2jorA2 GLU 39 HB2 0.01 -0.10 0.19 -0.04 2.09 2.15 2jorA2 GLU 39 HB3 0.00 0.07 -0.13 -0.04 1.99 1.89 2jorA2 GLU 39 HG2 0.02 -0.10 -0.02 -0.04 2.34 2.20 2jorA2 GLU 39 HG3 0.02 0.11 -0.01 -0.04 2.34 2.42 2jorA2 VAL 40 H 0.03 0.17 0.14 -0.55 8.24 8.03 2jorA2 VAL 40 HA 0.07 0.08 0.96 -0.75 4.13 4.49 2jorA2 VAL 40 HB 0.07 0.02 -0.07 -0.04 2.12 2.09 2jorA2 VAL 40 HG13 0.09 0.01 -0.19 -0.04 0.97 0.84 2jorA2 VAL 40 HG23 0.04 -0.00 0.06 -0.04 0.95 1.00 2jorA2 VAL 41 H 0.05 0.35 0.27 -0.55 8.24 8.36 2jorA2 VAL 41 HA 0.02 0.13 0.88 -0.75 4.13 4.40 2jorA2 VAL 41 HB -0.01 0.20 0.28 -0.04 2.12 2.56 2jorA2 VAL 41 HG13 -0.02 -0.05 -0.10 -0.04 0.97 0.76 2jorA2 VAL 41 HG23 0.01 -0.01 -0.22 -0.04 0.95 0.69 2jorA2 LYS 42 H 0.02 0.23 0.08 -0.55 8.42 8.19 2jorA2 LYS 42 HA -0.02 0.06 0.95 -0.75 4.32 4.55 2jorA2 LYS 42 HB2 0.04 -0.00 0.11 -0.04 1.87 1.97 2jorA2 LYS 42 HB3 0.04 0.10 0.00 -0.04 1.79 1.89 2jorA2 LYS 42 HG2 0.11 0.03 -0.06 -0.04 1.46 1.50 2jorA2 LYS 42 HG3 0.07 -0.10 -0.38 -0.04 1.46 1.01 2jorA2 LYS 42 HD2 0.12 0.01 -0.08 -0.04 1.69 1.69 2jorA2 LYS 42 HD3 0.07 -0.00 -0.06 -0.04 1.68 1.64 2jorA2 LYS 42 HE2 0.07 0.02 -0.03 -0.04 2.99 3.01 2jorA2 LYS 42 HE3 0.14 0.01 -0.03 -0.04 2.99 3.07 2jorA2 SER 43 H -0.05 0.10 -0.07 -0.55 8.46 7.89 2jorA2 SER 43 HA -0.02 0.17 0.27 -0.75 4.49 4.15 2jorA2 SER 43 HB2 -0.06 -0.17 -0.51 -0.04 3.95 3.17 2jorA2 SER 43 HB3 -0.05 -0.03 -0.42 -0.04 3.93 3.39 2jorA2 GLU 44 H -0.01 0.19 -0.10 -0.55 8.60 8.14 2jorA2 GLU 44 HA 0.01 0.20 0.69 -0.75 4.29 4.43 2jorA2 GLU 44 HB2 -0.00 -0.00 0.14 -0.04 2.09 2.18 2jorA2 GLU 44 HB3 0.00 0.03 0.13 -0.04 1.99 2.11 2jorA2 GLU 44 HG2 0.01 0.06 -0.08 -0.04 2.34 2.28 2jorA2 GLU 44 HG3 -0.00 -0.04 -0.09 -0.04 2.34 2.17 2jorA2 ASP 45 H -0.00 0.23 -0.40 -0.55 8.40 7.68 2jorA2 ASP 45 HA 0.01 0.04 0.23 -0.75 4.63 4.15 2jorA2 ASP 45 HB2 0.02 -0.02 -0.19 -0.04 2.71 2.47 2jorA2 ASP 45 HB3 0.01 0.16 0.25 -0.04 2.70 3.08 2jorA2 GLY 46 H -0.02 0.08 -0.12 -0.55 8.43 7.82 2jorA2 GLY 46 HA2 -0.01 0.08 0.40 -0.51 4.01 3.97 2jorA2 GLY 46 HA3 -0.02 0.25 0.41 -0.51 4.01 4.14 2jorA2 SER 47 H -0.00 0.70 0.24 -0.55 8.46 8.86 2jorA2 SER 47 HA 0.01 0.05 0.24 -0.75 4.49 4.03 2jorA2 SER 47 HB2 0.01 0.00 0.03 -0.04 3.95 3.94 2jorA2 SER 47 HB3 0.01 0.05 0.14 -0.04 3.93 4.08 2jorA2 ASP 48 H -0.01 -0.01 -0.62 -0.55 8.40 7.22 2jorA2 ASP 48 HA -0.00 0.28 0.76 -0.75 4.63 4.91 2jorA2 ASP 48 HB2 -0.01 -0.04 0.05 -0.04 2.71 2.67 2jorA2 ASP 48 HB3 -0.01 -0.02 0.14 -0.04 2.70 2.77 2jorA2 CYS 49 H -0.01 0.75 -0.24 -0.55 8.50 8.45 2jorA2 CYS 49 HA -0.02 0.10 0.81 -0.75 4.58 4.72 2jorA2 CYS 49 HB2 -0.03 -0.04 -0.07 -0.04 2.97 2.79 2jorA2 CYS 49 HB3 -0.03 0.15 0.10 -0.04 2.97 3.15 2jorA2 GLY 50 H -0.02 0.17 0.06 -0.55 8.43 8.10 2jorA2 GLY 50 HA2 -0.01 -0.02 0.42 -0.51 4.01 3.89 2jorA2 GLY 50 HA3 -0.01 0.05 0.40 -0.51 4.01 3.94 2jorA2 ASP 51 H -0.01 0.11 -0.10 -0.55 8.40 7.85 2jorA2 ASP 51 HA -0.01 0.03 0.24 -0.75 4.63 4.15 2jorA2 ASP 51 HB2 -0.01 -0.10 -0.60 -0.04 2.71 1.97 2jorA2 ASP 51 HB3 0.01 0.07 -0.31 -0.04 2.70 2.42 2jorA2 ALA 52 H 0.02 0.30 0.29 -0.55 8.40 8.46 2jorA2 ALA 52 HA 0.01 0.20 0.79 -0.75 4.34 4.58 2jorA2 ALA 52 HB3 0.01 -0.03 0.09 -0.04 1.41 1.44 2jorA2 ASP 53 H 0.01 0.65 -0.03 -0.55 8.40 8.48 2jorA2 ASP 53 HA -0.02 -0.18 0.41 -0.75 4.63 4.08 2jorA2 ASP 53 HB2 0.00 0.19 -0.20 -0.04 2.71 2.65 2jorA2 ASP 53 HB3 0.03 0.15 0.14 -0.04 2.70 2.98 2jorA2 PHE 54 H -0.06 0.00 0.11 -0.55 8.34 7.84 2jorA2 PHE 54 HA -0.34 0.10 0.51 -0.75 4.62 4.13 2jorA2 PHE 54 HB2 -0.02 0.32 -0.23 -0.04 3.15 3.18 2jorA2 PHE 54 HB3 -0.05 -0.14 0.01 -0.04 3.06 2.84 2jorA2 PHE 54 HD2 0.11 -0.04 0.14 -0.04 7.28 7.45 2jorA2 PHE 54 HE2 0.57 0.06 0.03 -0.04 7.38 8.00 2jorA2 PHE 54 HZ 0.52 0.02 -0.00 -0.04 7.32 7.82 2jorA2 ASP 55 H 0.11 0.02 0.04 -0.55 8.40 8.02 2jorA2 ASP 55 HA -0.19 -0.18 0.36 -0.75 4.63 3.87 2jorA2 ASP 55 HB2 -0.38 0.38 0.17 -0.04 2.71 2.83 2jorA2 ASP 55 HB3 -0.29 -0.06 0.03 -0.04 2.70 2.34 2jorA2 TRP 56 H -0.50 -0.09 -0.01 -0.55 7.97 6.83 2jorA2 TRP 56 HA -0.35 0.26 0.84 -0.75 4.62 4.61 2jorA2 TRP 56 HB2 -0.15 -0.14 0.10 -0.04 3.23 2.99 2jorA2 TRP 56 HB3 -0.30 0.09 -0.02 -0.04 3.23 2.96 2jorA2 TRP 56 HD1 -0.55 -0.04 -0.12 -0.04 7.22 6.47 2jorA2 TRP 56 HE1 -0.88 -0.00 -0.07 -0.04 10.20 9.22 2jorA2 TRP 56 HE3 0.03 0.01 -0.01 -0.04 7.59 7.57 2jorA2 TRP 56 HZ2 -0.03 0.00 -0.02 -0.04 7.44 7.35 2jorA2 TRP 56 HZ3 0.01 -0.05 -0.04 -0.04 7.13 7.01 2jorA2 TRP 56 HH2 -0.02 -0.03 -0.02 -0.04 7.19 7.09 2jorA2 HIS 57 H 0.23 0.06 0.07 -0.55 8.41 8.23 2jorA2 HIS 57 HA -0.00 0.13 0.31 -0.75 4.63 4.31 2jorA2 HIS 57 HB2 -0.01 0.25 0.19 -0.04 3.26 3.65 2jorA2 HIS 57 HB3 0.05 -0.04 0.05 -0.04 3.20 3.21 2jorA2 HIS 57 HD2 0.03 0.07 -0.07 -0.04 6.97 6.96 2jorA2 HIS 57 HE1 0.29 0.02 0.03 -0.04 7.75 8.05 2jorA2 HIS 58 H 0.15 0.35 -0.01 -0.55 8.41 8.35 2jorA2 HIS 58 HA 0.26 0.21 0.70 -0.75 4.63 5.03 2jorA2 HIS 58 HB2 0.09 -0.06 0.07 -0.04 3.26 3.32 2jorA2 HIS 58 HB3 0.29 -0.01 -0.02 -0.04 3.20 3.41 2jorA2 HIS 58 HD2 0.22 0.02 0.02 -0.04 6.97 7.19 2jorA2 HIS 58 HE1 -0.19 -0.03 -0.13 -0.04 7.75 7.35 2jorA2 THR 59 H 0.22 0.17 0.05 -0.55 8.28 8.18 2jorA2 THR 59 HA 0.18 0.03 0.65 -0.75 4.39 4.49 2jorA2 THR 59 HB 0.08 0.06 0.15 -0.04 4.32 4.57 2jorA2 THR 59 HG23 0.06 0.00 -0.07 -0.04 1.22 1.18 2jorA2 PHE 60 H 0.34 0.08 0.26 -0.55 8.34 8.47 2jorA2 PHE 60 HA 0.04 0.18 0.80 -0.75 4.62 4.88 2jorA2 PHE 60 HB2 0.04 -0.34 0.19 -0.04 3.15 3.00 2jorA2 PHE 60 HB3 0.02 0.16 0.01 -0.04 3.06 3.21 2jorA2 PHE 60 HD2 0.05 -0.03 -0.25 -0.04 7.28 7.01 2jorA2 PHE 60 HE2 0.00 -0.01 -0.07 -0.04 7.38 7.26 2jorA2 PHE 60 HZ -0.04 -0.02 -0.06 -0.04 7.32 7.16 2jorA2 PRO 61 HA 0.03 -0.02 0.39 -0.51 4.44 4.34 2jorA2 PRO 61 HB2 0.05 -0.01 0.04 -0.04 2.28 2.31 2jorA2 PRO 61 HB3 0.01 0.04 0.23 -0.04 2.02 2.27 2jorA2 PRO 61 HG2 0.04 -0.01 0.11 -0.04 2.03 2.13 2jorA2 PRO 61 HG3 -0.04 0.14 0.19 -0.04 2.03 2.28 2jorA2 PRO 61 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 2jorA2 PRO 61 HD3 -0.17 0.08 0.28 -0.04 3.65 3.80 2jorA2 SER 62 H 0.04 0.01 0.18 -0.55 8.46 8.14 2jorA2 SER 62 HA 0.04 -0.04 0.34 -0.75 4.49 4.08 2jorA2 SER 62 HB2 0.03 -0.07 0.12 -0.04 3.95 4.00 2jorA2 SER 62 HB3 0.04 -0.06 -0.47 -0.04 3.93 3.40 2jorA2 ARG 63 H 0.04 0.04 0.13 -0.55 8.46 8.11 2jorA2 ARG 63 HA 0.04 -0.07 0.38 -0.75 4.34 3.94 2jorA2 ARG 63 HB2 0.03 -0.05 0.15 -0.04 1.90 1.98 2jorA2 ARG 63 HB3 0.02 0.01 0.10 -0.04 1.80 1.89 2jorA2 ARG 63 HG2 0.02 0.19 -0.22 -0.04 1.67 1.63 2jorA2 ARG 63 HG3 0.03 -0.06 0.05 -0.04 1.67 1.65 2jorA2 ARG 63 HD2 0.01 0.00 -0.02 -0.04 3.22 3.17 2jorA2 ARG 63 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18 2jorA2 GLY 64 H 0.07 -0.01 0.23 -0.55 8.43 8.17 2jorA2 GLY 64 HA2 0.17 0.04 0.53 -0.51 4.01 4.24 2jorA2 GLY 64 HA3 0.12 -0.03 0.42 -0.51 4.01 4.01 2jorA2 ASN 65 H 0.00 0.14 0.22 -0.55 8.53 8.34 2jorA2 ASN 65 HA -0.08 0.07 0.35 -0.75 4.76 4.34 2jorA2 ASN 65 HB2 -0.41 0.02 0.14 -0.04 2.88 2.59 2jorA2 ASN 65 HB3 -0.44 -0.01 0.04 -0.04 2.79 2.33 2jorA2 ASN 65 HD21 -0.41 -0.01 -0.05 -0.04 7.03 6.52 2jorA2 ASN 65 HD22 -0.23 -0.02 -0.00 -0.04 7.74 7.44 2jorA2 LEU 66 H 0.07 0.04 -0.79 -0.55 8.37 7.14 2jorA2 LEU 66 HA 0.02 0.08 0.54 -0.75 4.35 4.24 2jorA2 LEU 66 HB2 0.03 0.09 -0.28 -0.04 1.64 1.44 2jorA2 LEU 66 HB3 0.30 -0.11 0.04 -0.04 1.64 1.82 2jorA2 LEU 66 HG 0.07 0.20 -0.12 -0.04 1.64 1.76 2jorA2 LEU 66 HD13 -0.11 -0.00 0.04 -0.04 0.93 0.81 2jorA2 LEU 66 HD23 0.07 -0.05 -0.06 -0.04 0.89 0.81 2jorA2 ASP 67 H 0.06 0.16 0.05 -0.55 8.40 8.13 2jorA2 ASP 67 HA 0.09 -0.02 0.36 -0.75 4.63 4.31 2jorA2 ASP 67 HB2 0.06 0.02 0.17 -0.04 2.71 2.92 2jorA2 ASP 67 HB3 0.08 0.09 0.07 -0.04 2.70 2.91 2jorA2 ASP 68 H 0.06 0.06 0.18 -0.55 8.40 8.15 2jorA2 ASP 68 HA -0.04 -0.05 0.44 -0.75 4.63 4.23 2jorA2 ASP 68 HB2 -0.16 -0.09 0.13 -0.04 2.71 2.55 2jorA2 ASP 68 HB3 -0.13 0.04 0.17 -0.04 2.70 2.74 2jorA2 PHE 69 H 0.29 -0.04 0.18 -0.55 8.34 8.22 2jorA2 PHE 69 HA -0.05 0.18 0.47 -0.75 4.62 4.47 2jorA2 PHE 69 HB2 0.13 0.26 -0.23 -0.04 3.15 3.26 2jorA2 PHE 69 HB3 0.28 -0.15 0.03 -0.04 3.06 3.18 2jorA2 PHE 69 HD2 0.24 -0.00 0.07 -0.04 7.28 7.55 2jorA2 PHE 69 HE2 0.06 -0.01 0.01 -0.04 7.38 7.40 2jorA2 PHE 69 HZ -0.06 0.00 0.00 -0.04 7.32 7.22 2jorA2 PHE 70 H 0.29 0.05 0.12 -0.55 8.34 8.25 2jorA2 PHE 70 HA 0.32 -0.11 0.43 -0.75 4.62 4.50 2jorA2 PHE 70 HB2 0.11 0.05 -0.02 -0.04 3.15 3.24 2jorA2 PHE 70 HB3 0.27 -0.04 0.13 -0.04 3.06 3.38 2jorA2 PHE 70 HD2 -0.08 -0.03 -0.09 -0.04 7.28 7.04 2jorA2 PHE 70 HE2 -0.06 0.04 -0.00 -0.04 7.38 7.31 2jorA2 PHE 70 HZ -0.04 0.03 0.01 -0.04 7.32 7.28 2jorA2 HIS 71 H 0.34 -0.04 0.07 -0.55 8.41 8.23 2jorA2 HIS 71 HA -0.11 0.17 0.62 -0.75 4.63 4.56 2jorA2 HIS 71 HB2 -0.58 0.17 -0.21 -0.04 3.26 2.60 2jorA2 HIS 71 HB3 -0.14 -0.15 0.13 -0.04 3.20 3.00 2jorA2 HIS 71 HD2 -0.24 0.03 0.02 -0.04 6.97 6.73 2jorA2 HIS 71 HE1 -0.06 -0.00 -0.06 -0.04 7.75 7.58 2jorA2 ARG 72 H 0.12 0.15 0.12 -0.55 8.46 8.30 2jorA2 ARG 72 HA 0.00 0.14 0.46 -0.75 4.34 4.19 2jorA2 ARG 72 HB2 -0.27 0.02 0.13 -0.04 1.90 1.74 2jorA2 ARG 72 HB3 -0.58 -0.06 0.20 -0.04 1.80 1.31 2jorA2 ARG 72 HG2 -0.01 0.10 -0.02 -0.04 1.67 1.70 2jorA2 ARG 72 HG3 -0.03 -0.03 0.01 -0.04 1.67 1.57 2jorA2 ARG 72 HD2 -0.25 -0.01 0.07 -0.04 3.22 2.99 2jorA2 ARG 72 HD3 -0.04 0.09 0.06 -0.04 3.22 3.29 2jorA2 ASP 73 H 0.01 0.98 0.02 -0.55 8.40 8.86 2jorA2 ASP 73 HA 0.04 0.31 0.40 -0.75 4.63 4.63 2jorA2 ASP 73 HB2 0.04 -0.04 -0.07 -0.04 2.71 2.61 2jorA2 ASP 73 HB3 0.11 -0.03 -0.29 -0.04 2.70 2.46 2jorA2 LYS 74 H 0.01 -0.07 -0.11 -0.55 8.42 7.70 2jorA2 LYS 74 HA -0.01 0.08 0.41 -0.75 4.32 4.05 2jorA2 LYS 74 HB2 0.00 0.07 0.07 -0.04 1.87 1.96 2jorA2 LYS 74 HB3 -0.00 -0.11 0.14 -0.04 1.79 1.77 2jorA2 LYS 74 HG2 -0.00 -0.09 0.19 -0.04 1.46 1.52 2jorA2 LYS 74 HG3 0.01 0.09 0.14 -0.04 1.46 1.65 2jorA2 LYS 74 HD2 -0.00 0.10 0.06 -0.04 1.69 1.81 2jorA2 LYS 74 HD3 -0.01 -0.19 0.13 -0.04 1.68 1.57 2jorA2 LYS 74 HE2 -0.01 0.07 0.05 -0.04 2.99 3.06 2jorA2 LYS 74 HE3 -0.02 0.02 0.07 -0.04 2.99 3.02 2jorA2 ASP 75 H -0.01 0.24 0.14 -0.55 8.40 8.22 2jorA2 ASP 75 HA 0.07 0.07 0.54 -0.75 4.63 4.55 2jorA2 ASP 75 HB2 -0.00 0.04 0.10 -0.04 2.71 2.80 2jorA2 ASP 75 HB3 0.01 -0.03 -0.29 -0.04 2.70 2.36 2jorA2 ASP 76 H 0.02 0.05 -0.05 -0.55 8.40 7.87 2jorA2 ASP 76 HA -0.04 0.12 0.37 -0.75 4.63 4.32 2jorA2 ASP 76 HB2 -0.40 -0.02 0.18 -0.04 2.71 2.43 2jorA2 ASP 76 HB3 -0.18 0.07 0.14 -0.04 2.70 2.69 2jorA2 PHE 77 H -0.46 0.06 0.06 -0.55 8.34 7.45 2jorA2 PHE 77 HA 0.07 -0.01 0.38 -0.75 4.62 4.30 2jorA2 PHE 77 HB2 -0.37 0.16 -0.11 -0.04 3.15 2.80 2jorA2 PHE 77 HB3 -0.21 0.02 0.07 -0.04 3.06 2.91 2jorA2 PHE 77 HD2 -0.03 0.01 -0.19 -0.04 7.28 7.02 2jorA2 PHE 77 HE2 -0.03 0.00 -0.04 -0.04 7.38 7.28 2jorA2 PHE 77 HZ -0.02 0.01 -0.02 -0.04 7.32 7.24 2jorA2 PHE 78 H -0.30 0.33 0.42 -0.55 8.34 8.23 2jorA2 PHE 78 HA 0.06 0.03 0.45 -0.75 4.62 4.41 2jorA2 PHE 78 HB2 0.05 -0.03 0.07 -0.04 3.15 3.20 2jorA2 PHE 78 HB3 0.07 0.12 -0.09 -0.04 3.06 3.12 2jorA2 PHE 78 HD2 0.10 0.06 -0.33 -0.04 7.28 7.07 2jorA2 PHE 78 HE2 0.02 0.00 -0.05 -0.04 7.38 7.31 2jorA2 PHE 78 HZ -0.03 -0.00 -0.03 -0.04 7.32 7.22 2jorA2 THR 79 H 0.22 0.11 0.06 -0.55 8.28 8.12 2jorA2 THR 79 HA 0.09 0.15 0.26 -0.75 4.39 4.14 2jorA2 THR 79 HB 0.09 0.03 0.09 -0.04 4.32 4.48 2jorA2 THR 79 HG23 0.06 0.01 0.05 -0.04 1.22 1.30