============================================================================= 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 -5.929 3.001 18.324 -99.200 -91.000 PHE 54 1.000 -6.388 3.425 -5.706 -99.200 -91.000 TRP 56 1.040 -1.958 8.389 -1.046 -99.200 -91.000 TRP6 56 1.020 -2.831 8.744 1.158 -99.200 -91.000 HIS 57 0.900 -0.219 1.038 -7.421 -99.200 -91.000 HIS 58 0.900 5.292 3.272 -1.963 -99.200 -91.000 PHE 60 1.000 9.037 -0.858 -8.897 -99.200 -91.000 PHE 69 1.000 -4.754 5.291 -11.198 -99.200 -91.000 PHE 70 1.000 -3.305 12.569 -6.234 -99.200 -91.000 HIS 71 0.900 -10.660 11.110 -5.662 -99.200 -91.000 PHE 77 1.000 -13.281 13.969 9.695 -99.200 -91.000 PHE 78 1.000 -18.300 9.180 5.363 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jorA18 MET 1 HA -0.00 -0.03 0.15 -0.75 4.52 3.89 2jorA18 MET 1 HB2 -0.00 -0.05 0.13 -0.04 2.15 2.19 2jorA18 MET 1 HB3 -0.00 0.00 0.06 -0.04 2.03 2.05 2jorA18 MET 1 HG2 -0.00 -0.00 0.03 -0.04 2.63 2.61 2jorA18 MET 1 HG3 -0.00 0.01 0.03 -0.04 2.56 2.56 2jorA18 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 2jorA18 ILE 2 H -0.00 0.08 0.06 -0.55 8.25 7.84 2jorA18 ILE 2 HA -0.00 0.05 0.56 -0.75 4.18 4.03 2jorA18 ILE 2 HB -0.00 -0.01 0.18 -0.04 1.89 2.02 2jorA18 ILE 2 HG12 -0.00 0.02 -0.01 -0.04 1.49 1.46 2jorA18 ILE 2 HG13 -0.00 -0.05 0.04 -0.04 1.21 1.16 2jorA18 ILE 2 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.79 2jorA18 ILE 2 HD13 -0.00 -0.00 0.02 -0.04 0.88 0.85 2jorA18 ASP 3 H -0.00 0.22 0.09 -0.55 8.40 8.16 2jorA18 ASP 3 HA -0.00 -0.02 0.46 -0.75 4.63 4.32 2jorA18 ASP 3 HB2 -0.00 0.17 -0.24 -0.04 2.71 2.60 2jorA18 ASP 3 HB3 -0.00 0.02 -0.05 -0.04 2.70 2.63 2jorA18 ASN 4 H -0.00 0.14 -0.03 -0.55 8.53 8.09 2jorA18 ASN 4 HA -0.00 0.09 0.47 -0.75 4.76 4.57 2jorA18 ASN 4 HB2 -0.00 -0.02 0.16 -0.04 2.88 2.97 2jorA18 ASN 4 HB3 -0.00 0.20 0.02 -0.04 2.79 2.97 2jorA18 ASN 4 HD21 -0.00 0.01 0.04 -0.04 7.03 7.04 2jorA18 ASN 4 HD22 -0.00 -0.02 0.00 -0.04 7.74 7.68 2jorA18 GLU 5 H -0.00 0.34 0.19 -0.55 8.60 8.58 2jorA18 GLU 5 HA -0.00 0.05 0.43 -0.75 4.29 4.01 2jorA18 GLU 5 HB2 -0.00 -0.14 0.10 -0.04 2.09 2.01 2jorA18 GLU 5 HB3 -0.00 0.19 0.01 -0.04 1.99 2.14 2jorA18 GLU 5 HG2 -0.00 -0.28 -0.27 -0.04 2.34 1.75 2jorA18 GLU 5 HG3 -0.00 0.24 -0.27 -0.04 2.34 2.27 2jorA18 LYS 6 H -0.00 0.07 0.08 -0.55 8.42 8.01 2jorA18 LYS 6 HA -0.00 0.10 0.35 -0.75 4.32 4.02 2jorA18 LYS 6 HB2 0.00 -0.00 0.19 -0.04 1.87 2.01 2jorA18 LYS 6 HB3 0.00 0.01 0.16 -0.04 1.79 1.92 2jorA18 LYS 6 HG2 -0.00 -0.03 0.12 -0.04 1.46 1.51 2jorA18 LYS 6 HG3 -0.00 0.03 0.06 -0.04 1.46 1.51 2jorA18 LYS 6 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 2jorA18 LYS 6 HD3 -0.00 -0.03 -0.14 -0.04 1.68 1.47 2jorA18 LYS 6 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 2jorA18 LYS 6 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 2jorA18 VAL 7 H 0.00 0.05 0.07 -0.55 8.24 7.82 2jorA18 VAL 7 HA 0.01 -0.03 0.40 -0.75 4.13 3.75 2jorA18 VAL 7 HB 0.00 0.22 0.01 -0.04 2.12 2.32 2jorA18 VAL 7 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.86 2jorA18 VAL 7 HG23 0.00 -0.03 -0.16 -0.04 0.95 0.72 2jorA18 THR 8 H 0.01 0.21 0.12 -0.55 8.28 8.07 2jorA18 THR 8 HA 0.01 0.12 0.49 -0.75 4.39 4.26 2jorA18 THR 8 HB 0.00 0.27 -0.15 -0.04 4.32 4.40 2jorA18 THR 8 HG23 0.00 -0.03 -0.28 -0.04 1.22 0.87 2jorA18 SER 9 H 0.01 0.20 0.08 -0.55 8.46 8.20 2jorA18 SER 9 HA 0.00 0.02 0.28 -0.75 4.49 4.04 2jorA18 SER 9 HB2 0.00 0.16 -0.07 -0.04 3.95 4.00 2jorA18 SER 9 HB3 -0.00 -0.02 0.14 -0.04 3.93 4.01 2jorA18 GLY 10 H 0.03 -0.16 -0.98 -0.55 8.43 6.78 2jorA18 GLY 10 HA2 0.03 0.22 0.51 -0.51 4.01 4.26 2jorA18 GLY 10 HA3 0.04 -0.08 0.21 -0.51 4.01 3.67 2jorA18 HIS 11 H 0.10 0.08 0.04 -0.55 8.41 8.08 2jorA18 HIS 11 HA 0.00 -0.00 0.35 -0.75 4.63 4.23 2jorA18 HIS 11 HB2 0.00 -0.03 -0.08 -0.04 3.26 3.12 2jorA18 HIS 11 HB3 0.00 0.06 -0.12 -0.04 3.20 3.10 2jorA18 HIS 11 HD2 0.01 -0.00 -0.01 -0.04 6.97 6.92 2jorA18 HIS 11 HE1 0.01 0.00 -0.06 -0.04 7.75 7.65 2jorA18 THR 12 H -0.28 0.03 0.19 -0.55 8.28 7.67 2jorA18 THR 12 HA -0.25 0.04 0.40 -0.75 4.39 3.83 2jorA18 THR 12 HB -0.15 -0.01 0.17 -0.04 4.32 4.28 2jorA18 THR 12 HG23 -0.13 0.03 0.08 -0.04 1.22 1.16 2jorA18 THR 13 H -0.08 0.14 0.10 -0.55 8.28 7.89 2jorA18 THR 13 HA -0.02 0.17 0.39 -0.75 4.39 4.17 2jorA18 THR 13 HB -0.02 0.24 -0.01 -0.04 4.32 4.48 2jorA18 THR 13 HG23 -0.04 -0.04 -0.21 -0.04 1.22 0.89 2jorA18 THR 14 H -0.01 0.22 0.09 -0.55 8.28 8.03 2jorA18 THR 14 HA -0.01 0.11 0.82 -0.75 4.39 4.55 2jorA18 THR 14 HB -0.01 -0.01 0.16 -0.04 4.32 4.42 2jorA18 THR 14 HG23 -0.00 0.02 -0.10 -0.04 1.22 1.09 2jorA18 THR 15 H -0.02 0.16 0.12 -0.55 8.28 7.99 2jorA18 THR 15 HA -0.02 0.12 0.62 -0.75 4.39 4.36 2jorA18 THR 15 HB -0.03 -0.04 0.00 -0.04 4.32 4.21 2jorA18 THR 15 HG23 -0.03 0.02 -0.09 -0.04 1.22 1.09 2jorA18 ARG 16 H -0.02 0.23 0.21 -0.55 8.46 8.32 2jorA18 ARG 16 HA -0.04 0.18 0.57 -0.75 4.34 4.29 2jorA18 ARG 16 HB2 -0.03 0.04 0.08 -0.04 1.90 1.94 2jorA18 ARG 16 HB3 -0.02 0.10 -0.26 -0.04 1.80 1.57 2jorA18 ARG 16 HG2 -0.02 -0.06 0.03 -0.04 1.67 1.59 2jorA18 ARG 16 HG3 -0.02 -0.01 -0.19 -0.04 1.67 1.41 2jorA18 ARG 16 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.09 2jorA18 ARG 16 HD3 -0.02 0.01 -0.08 -0.04 3.22 3.09 2jorA18 ARG 17 H -0.04 0.42 0.11 -0.55 8.46 8.39 2jorA18 ARG 17 HA -0.03 0.02 0.15 -0.75 4.34 3.73 2jorA18 ARG 17 HB2 -0.02 0.01 -0.19 -0.04 1.90 1.66 2jorA18 ARG 17 HB3 -0.02 -0.10 0.47 -0.04 1.80 2.11 2jorA18 ARG 17 HG2 -0.02 -0.05 -0.11 -0.04 1.67 1.46 2jorA18 ARG 17 HG3 -0.02 0.02 -0.07 -0.04 1.67 1.56 2jorA18 ARG 17 HD2 -0.02 0.03 0.03 -0.04 3.22 3.22 2jorA18 ARG 17 HD3 -0.02 -0.03 0.00 -0.04 3.22 3.14 2jorA18 SER 18 H -0.03 0.32 -0.05 -0.55 8.46 8.15 2jorA18 SER 18 HA -0.03 0.04 0.36 -0.75 4.49 4.11 2jorA18 SER 18 HB2 -0.03 0.03 0.12 -0.04 3.95 4.03 2jorA18 SER 18 HB3 -0.03 -0.02 -0.00 -0.04 3.93 3.83 2jorA18 CYS 19 H -0.04 -0.06 -0.78 -0.55 8.50 7.07 2jorA18 CYS 19 HA -0.04 0.43 0.76 -0.75 4.58 4.98 2jorA18 CYS 19 HB2 -0.04 -0.09 -0.25 -0.04 2.97 2.55 2jorA18 CYS 19 HB3 -0.06 0.06 -0.28 -0.04 2.97 2.66 2jorA18 SER 20 H -0.13 -0.01 0.09 -0.55 8.46 7.86 2jorA18 SER 20 HA -0.14 0.10 0.71 -0.75 4.49 4.40 2jorA18 SER 20 HB2 -1.17 -0.12 0.19 -0.04 3.95 2.81 2jorA18 SER 20 HB3 -0.30 0.06 0.09 -0.04 3.93 3.73 2jorA18 LYS 21 H -0.11 0.49 0.38 -0.55 8.42 8.63 2jorA18 LYS 21 HA -0.10 0.24 0.84 -0.75 4.32 4.54 2jorA18 LYS 21 HB2 -0.05 -0.12 0.17 -0.04 1.87 1.83 2jorA18 LYS 21 HB3 -0.03 -0.00 -0.02 -0.04 1.79 1.70 2jorA18 LYS 21 HG2 -0.06 0.19 -0.19 -0.04 1.46 1.35 2jorA18 LYS 21 HG3 -0.06 -0.11 -0.39 -0.04 1.46 0.86 2jorA18 LYS 21 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.57 2jorA18 LYS 21 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 2jorA18 LYS 21 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 2jorA18 LYS 21 HE3 0.06 -0.01 -0.00 -0.04 2.99 3.00 2jorA18 VAL 22 H -0.04 0.34 0.15 -0.55 8.24 8.13 2jorA18 VAL 22 HA -0.06 -0.05 1.08 -0.75 4.13 4.33 2jorA18 VAL 22 HB -0.28 0.29 0.27 -0.04 2.12 2.35 2jorA18 VAL 22 HG13 -0.25 -0.02 -0.11 -0.04 0.97 0.55 2jorA18 VAL 22 HG23 0.03 -0.07 -0.14 -0.04 0.95 0.73 2jorA18 ILE 23 H -0.05 0.37 0.23 -0.55 8.25 8.25 2jorA18 ILE 23 HA 0.02 0.12 0.87 -0.75 4.18 4.44 2jorA18 ILE 23 HB -0.02 -0.08 0.14 -0.04 1.89 1.90 2jorA18 ILE 23 HG12 -0.00 -0.03 -0.10 -0.04 1.49 1.32 2jorA18 ILE 23 HG13 0.01 0.11 -0.22 -0.04 1.21 1.07 2jorA18 ILE 23 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.76 2jorA18 ILE 23 HD13 -0.02 -0.00 -0.34 -0.04 0.88 0.49 2jorA18 THR 24 H -0.03 0.19 -0.04 -0.55 8.28 7.86 2jorA18 THR 24 HA -0.06 0.22 0.54 -0.75 4.39 4.33 2jorA18 THR 24 HB -0.17 -0.04 -0.09 -0.04 4.32 3.98 2jorA18 THR 24 HG23 -0.13 0.03 -0.42 -0.04 1.22 0.66 2jorA18 LYS 25 H -0.03 0.82 0.13 -0.55 8.42 8.79 2jorA18 LYS 25 HA 0.00 0.10 0.97 -0.75 4.32 4.64 2jorA18 LYS 25 HB2 0.00 0.15 0.19 -0.04 1.87 2.17 2jorA18 LYS 25 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 2jorA18 LYS 25 HG2 0.05 -0.01 0.01 -0.04 1.46 1.47 2jorA18 LYS 25 HG3 0.04 -0.01 -0.27 -0.04 1.46 1.17 2jorA18 LYS 25 HD2 0.01 0.00 -0.07 -0.04 1.69 1.59 2jorA18 LYS 25 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 2jorA18 LYS 25 HE2 0.01 0.00 -0.07 -0.04 2.99 2.89 2jorA18 LYS 25 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2jorA18 THR 26 H -0.00 0.22 0.14 -0.55 8.28 8.08 2jorA18 THR 26 HA 0.00 0.23 1.10 -0.75 4.39 4.96 2jorA18 THR 26 HB -0.02 -0.02 -0.06 -0.04 4.32 4.18 2jorA18 THR 26 HG23 0.06 -0.03 -0.05 -0.04 1.22 1.15 2jorA18 VAL 27 H 0.01 0.30 0.17 -0.55 8.24 8.17 2jorA18 VAL 27 HA 0.02 0.14 0.85 -0.75 4.13 4.39 2jorA18 VAL 27 HB 0.01 -0.05 0.15 -0.04 2.12 2.18 2jorA18 VAL 27 HG13 0.01 0.00 -0.12 -0.04 0.97 0.82 2jorA18 VAL 27 HG23 0.01 0.02 -0.13 -0.04 0.95 0.82 2jorA18 THR 28 H 0.03 0.22 0.09 -0.55 8.28 8.07 2jorA18 THR 28 HA 0.02 0.30 0.90 -0.75 4.39 4.86 2jorA18 THR 28 HB 0.03 -0.03 0.18 -0.04 4.32 4.45 2jorA18 THR 28 HG23 0.02 0.01 -0.13 -0.04 1.22 1.08 2jorA18 ASN 29 H 0.01 0.39 0.11 -0.55 8.53 8.50 2jorA18 ASN 29 HA 0.01 0.17 0.83 -0.75 4.76 5.01 2jorA18 ASN 29 HB2 0.01 -0.11 0.15 -0.04 2.88 2.88 2jorA18 ASN 29 HB3 0.01 0.05 0.08 -0.04 2.79 2.88 2jorA18 ASN 29 HD21 0.01 0.02 -0.11 -0.04 7.03 6.90 2jorA18 ASN 29 HD22 0.01 0.02 -0.05 -0.04 7.74 7.68 2jorA18 ALA 30 H 0.00 0.24 0.17 -0.55 8.40 8.27 2jorA18 ALA 30 HA 0.00 0.10 0.31 -0.75 4.34 4.00 2jorA18 ALA 30 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 2jorA18 ASP 31 H 0.00 -0.11 -1.09 -0.55 8.40 6.66 2jorA18 ASP 31 HA 0.00 0.11 0.44 -0.75 4.63 4.43 2jorA18 ASP 31 HB2 0.00 -0.07 0.03 -0.04 2.71 2.63 2jorA18 ASP 31 HB3 0.00 0.04 0.09 -0.04 2.70 2.79 2jorA18 GLY 32 H 0.01 0.51 -0.33 -0.55 8.43 8.07 2jorA18 GLY 32 HA2 0.01 -0.00 0.24 -0.51 4.01 3.74 2jorA18 GLY 32 HA3 0.00 0.15 0.74 -0.51 4.01 4.39 2jorA18 ARG 33 H 0.01 0.07 0.02 -0.55 8.46 8.01 2jorA18 ARG 33 HA 0.01 0.16 0.67 -0.75 4.34 4.42 2jorA18 ARG 33 HB2 0.01 -0.10 0.12 -0.04 1.90 1.88 2jorA18 ARG 33 HB3 0.01 0.02 -0.01 -0.04 1.80 1.77 2jorA18 ARG 33 HG2 0.00 0.02 0.00 -0.04 1.67 1.66 2jorA18 ARG 33 HG3 0.00 0.06 -0.15 -0.04 1.67 1.55 2jorA18 ARG 33 HD2 0.00 0.03 -0.03 -0.04 3.22 3.18 2jorA18 ARG 33 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.11 2jorA18 THR 34 H 0.01 0.18 0.11 -0.55 8.28 8.03 2jorA18 THR 34 HA 0.01 0.18 0.73 -0.75 4.39 4.56 2jorA18 THR 34 HB 0.01 -0.01 -0.05 -0.04 4.32 4.24 2jorA18 THR 34 HG23 0.01 0.01 -0.28 -0.04 1.22 0.93 2jorA18 GLU 35 H 0.01 0.35 0.21 -0.55 8.60 8.63 2jorA18 GLU 35 HA 0.00 0.20 0.91 -0.75 4.29 4.65 2jorA18 GLU 35 HB2 0.00 -0.07 0.05 -0.04 2.09 2.03 2jorA18 GLU 35 HB3 0.00 0.04 0.07 -0.04 1.99 2.07 2jorA18 GLU 35 HG2 0.00 0.05 -0.28 -0.04 2.34 2.08 2jorA18 GLU 35 HG3 0.01 0.04 -0.02 -0.04 2.34 2.33 2jorA18 THR 36 H -0.00 0.22 0.12 -0.55 8.28 8.07 2jorA18 THR 36 HA -0.01 0.13 0.93 -0.75 4.39 4.68 2jorA18 THR 36 HB -0.01 -0.03 0.15 -0.04 4.32 4.39 2jorA18 THR 36 HG23 -0.03 0.03 -0.13 -0.04 1.22 1.05 2jorA18 THR 37 H -0.01 1.06 0.33 -0.55 8.28 9.12 2jorA18 THR 37 HA -0.01 0.06 0.92 -0.75 4.39 4.61 2jorA18 THR 37 HB -0.00 0.12 0.27 -0.04 4.32 4.66 2jorA18 THR 37 HG23 -0.00 -0.02 -0.07 -0.04 1.22 1.08 2jorA18 LYS 38 H -0.01 0.12 0.13 -0.55 8.42 8.10 2jorA18 LYS 38 HA -0.02 -0.04 0.35 -0.75 4.32 3.85 2jorA18 LYS 38 HB2 -0.02 0.04 0.07 -0.04 1.87 1.92 2jorA18 LYS 38 HB3 -0.02 0.01 0.18 -0.04 1.79 1.91 2jorA18 LYS 38 HG2 -0.01 -0.19 -0.57 -0.04 1.46 0.65 2jorA18 LYS 38 HG3 -0.01 -0.01 -0.21 -0.04 1.46 1.19 2jorA18 LYS 38 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.62 2jorA18 LYS 38 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 2jorA18 LYS 38 HE2 -0.01 -0.03 -0.07 -0.04 2.99 2.85 2jorA18 LYS 38 HE3 -0.01 -0.00 -0.09 -0.04 2.99 2.85 2jorA18 GLU 39 H -0.03 0.05 0.19 -0.55 8.60 8.27 2jorA18 GLU 39 HA -0.05 0.12 0.65 -0.75 4.29 4.26 2jorA18 GLU 39 HB2 -0.02 0.03 0.05 -0.04 2.09 2.10 2jorA18 GLU 39 HB3 -0.03 -0.09 0.20 -0.04 1.99 2.03 2jorA18 GLU 39 HG2 -0.03 0.20 -0.18 -0.04 2.34 2.30 2jorA18 GLU 39 HG3 -0.02 -0.16 -0.53 -0.04 2.34 1.59 2jorA18 VAL 40 H -0.03 0.15 0.15 -0.55 8.24 7.97 2jorA18 VAL 40 HA -0.05 0.10 0.97 -0.75 4.13 4.40 2jorA18 VAL 40 HB -0.01 0.03 0.00 -0.04 2.12 2.10 2jorA18 VAL 40 HG13 -0.06 0.02 -0.18 -0.04 0.97 0.72 2jorA18 VAL 40 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.86 2jorA18 VAL 41 H -0.03 0.39 0.25 -0.55 8.24 8.30 2jorA18 VAL 41 HA -0.02 0.13 0.88 -0.75 4.13 4.36 2jorA18 VAL 41 HB -0.03 0.17 0.25 -0.04 2.12 2.47 2jorA18 VAL 41 HG13 -0.03 -0.05 -0.10 -0.04 0.97 0.76 2jorA18 VAL 41 HG23 -0.02 -0.01 -0.19 -0.04 0.95 0.68 2jorA18 LYS 42 H -0.01 0.21 0.07 -0.55 8.42 8.14 2jorA18 LYS 42 HA -0.03 0.06 0.95 -0.75 4.32 4.54 2jorA18 LYS 42 HB2 0.01 -0.02 0.08 -0.04 1.87 1.90 2jorA18 LYS 42 HB3 0.01 0.13 -0.01 -0.04 1.79 1.87 2jorA18 LYS 42 HG2 0.03 0.01 -0.09 -0.04 1.46 1.37 2jorA18 LYS 42 HG3 0.03 -0.12 -0.34 -0.04 1.46 0.99 2jorA18 LYS 42 HD2 0.04 0.00 -0.06 -0.04 1.69 1.63 2jorA18 LYS 42 HD3 0.04 0.04 -0.05 -0.04 1.68 1.66 2jorA18 LYS 42 HE2 0.11 -0.00 -0.07 -0.04 2.99 2.99 2jorA18 LYS 42 HE3 0.18 -0.00 -0.09 -0.04 2.99 3.04 2jorA18 SER 43 H -0.03 0.09 0.04 -0.55 8.46 8.01 2jorA18 SER 43 HA -0.02 -0.09 0.28 -0.75 4.49 3.90 2jorA18 SER 43 HB2 -0.02 -0.08 0.03 -0.04 3.95 3.84 2jorA18 SER 43 HB3 -0.03 0.08 -0.00 -0.04 3.93 3.94 2jorA18 GLU 44 H -0.01 0.05 0.13 -0.55 8.60 8.21 2jorA18 GLU 44 HA -0.01 0.09 0.47 -0.75 4.29 4.09 2jorA18 GLU 44 HB2 -0.01 -0.05 0.18 -0.04 2.09 2.16 2jorA18 GLU 44 HB3 -0.01 -0.00 0.01 -0.04 1.99 1.95 2jorA18 GLU 44 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 2jorA18 GLU 44 HG3 -0.01 0.03 0.05 -0.04 2.34 2.37 2jorA18 ASP 45 H -0.01 0.15 0.06 -0.55 8.40 8.05 2jorA18 ASP 45 HA -0.02 0.15 0.33 -0.75 4.63 4.33 2jorA18 ASP 45 HB2 -0.01 -0.12 0.15 -0.04 2.71 2.68 2jorA18 ASP 45 HB3 -0.01 0.20 -0.14 -0.04 2.70 2.70 2jorA18 GLY 46 H -0.02 0.07 0.11 -0.55 8.43 8.04 2jorA18 GLY 46 HA2 -0.02 -0.04 0.32 -0.51 4.01 3.77 2jorA18 GLY 46 HA3 -0.02 0.10 0.64 -0.51 4.01 4.23 2jorA18 SER 47 H -0.02 0.03 0.10 -0.55 8.46 8.02 2jorA18 SER 47 HA -0.03 0.02 0.32 -0.75 4.49 4.05 2jorA18 SER 47 HB2 -0.02 -0.01 0.12 -0.04 3.95 4.00 2jorA18 SER 47 HB3 -0.03 -0.00 -0.11 -0.04 3.93 3.76 2jorA18 ASP 48 H -0.02 0.09 0.19 -0.55 8.40 8.11 2jorA18 ASP 48 HA 0.01 0.19 0.55 -0.75 4.63 4.63 2jorA18 ASP 48 HB2 0.01 0.03 0.21 -0.04 2.71 2.92 2jorA18 ASP 48 HB3 0.07 -0.32 0.11 -0.04 2.70 2.51 2jorA18 CYS 49 H -0.02 0.24 0.14 -0.55 8.50 8.31 2jorA18 CYS 49 HA -0.03 0.42 0.61 -0.75 4.58 4.83 2jorA18 CYS 49 HB2 -0.04 -0.15 -0.29 -0.04 2.97 2.45 2jorA18 CYS 49 HB3 -0.04 -0.01 -0.22 -0.04 2.97 2.66 2jorA18 GLY 50 H -0.04 0.17 0.06 -0.55 8.43 8.08 2jorA18 GLY 50 HA2 -0.04 0.06 0.42 -0.51 4.01 3.94 2jorA18 GLY 50 HA3 -0.05 0.01 0.36 -0.51 4.01 3.82 2jorA18 ASP 51 H -0.07 0.04 -0.10 -0.55 8.40 7.72 2jorA18 ASP 51 HA -0.18 0.17 0.61 -0.75 4.63 4.48 2jorA18 ASP 51 HB2 -0.11 -0.02 0.01 -0.04 2.71 2.55 2jorA18 ASP 51 HB3 -0.23 0.05 0.15 -0.04 2.70 2.63 2jorA18 ALA 52 H -0.05 0.36 -0.77 -0.55 8.40 7.39 2jorA18 ALA 52 HA -0.00 0.14 0.42 -0.75 4.34 4.15 2jorA18 ALA 52 HB3 -0.02 0.00 -0.12 -0.04 1.41 1.23 2jorA18 ASP 53 H -0.01 0.05 0.13 -0.55 8.40 8.03 2jorA18 ASP 53 HA -0.00 -0.04 0.75 -0.75 4.63 4.59 2jorA18 ASP 53 HB2 -0.10 0.10 0.17 -0.04 2.71 2.84 2jorA18 ASP 53 HB3 -0.06 -0.04 0.14 -0.04 2.70 2.70 2jorA18 PHE 54 H 0.03 0.05 -0.00 -0.55 8.34 7.87 2jorA18 PHE 54 HA -0.03 0.00 0.42 -0.75 4.62 4.26 2jorA18 PHE 54 HB2 -0.09 -0.03 -0.36 -0.04 3.15 2.63 2jorA18 PHE 54 HB3 -0.08 0.07 0.15 -0.04 3.06 3.16 2jorA18 PHE 54 HD2 -0.04 -0.13 0.02 -0.04 7.28 7.09 2jorA18 PHE 54 HE2 0.07 -0.12 -0.28 -0.04 7.38 7.01 2jorA18 PHE 54 HZ 0.13 -0.05 -0.15 -0.04 7.32 7.21 2jorA18 ASP 55 H -0.61 0.23 0.07 -0.55 8.40 7.54 2jorA18 ASP 55 HA -0.13 -0.11 0.47 -0.75 4.63 4.11 2jorA18 ASP 55 HB2 -0.03 0.11 0.03 -0.04 2.71 2.78 2jorA18 ASP 55 HB3 -0.05 0.17 0.06 -0.04 2.70 2.84 2jorA18 TRP 56 H 0.05 -0.06 0.13 -0.55 7.97 7.54 2jorA18 TRP 56 HA 0.43 -0.08 0.33 -0.75 4.62 4.54 2jorA18 TRP 56 HB2 0.11 0.25 -0.26 -0.04 3.23 3.28 2jorA18 TRP 56 HB3 0.17 -0.07 0.09 -0.04 3.23 3.38 2jorA18 TRP 56 HD1 0.24 -0.03 0.02 -0.04 7.22 7.42 2jorA18 TRP 56 HE1 0.11 0.03 0.01 -0.04 10.20 10.31 2jorA18 TRP 56 HE3 0.06 0.09 -0.17 -0.04 7.59 7.53 2jorA18 TRP 56 HZ2 0.07 0.02 -0.02 -0.04 7.44 7.48 2jorA18 TRP 56 HZ3 0.04 0.04 -0.04 -0.04 7.13 7.13 2jorA18 TRP 56 HH2 0.05 0.03 -0.03 -0.04 7.19 7.20 2jorA18 HIS 57 H 0.62 0.12 0.24 -0.55 8.41 8.85 2jorA18 HIS 57 HA 0.22 0.23 0.92 -0.75 4.63 5.25 2jorA18 HIS 57 HB2 0.58 -0.05 -0.07 -0.04 3.26 3.68 2jorA18 HIS 57 HB3 0.35 -0.29 0.18 -0.04 3.20 3.39 2jorA18 HIS 57 HD2 0.18 0.01 -0.02 -0.04 6.97 7.09 2jorA18 HIS 57 HE1 0.09 -0.03 -0.12 -0.04 7.75 7.64 2jorA18 HIS 58 H 0.40 -0.16 0.15 -0.55 8.41 8.25 2jorA18 HIS 58 HA 0.07 0.15 0.27 -0.75 4.63 4.37 2jorA18 HIS 58 HB2 0.03 -0.13 -0.13 -0.04 3.26 2.99 2jorA18 HIS 58 HB3 -0.05 0.40 0.17 -0.04 3.20 3.68 2jorA18 HIS 58 HD2 -0.05 0.01 -0.04 -0.04 6.97 6.85 2jorA18 HIS 58 HE1 0.01 0.02 0.10 -0.04 7.75 7.83 2jorA18 THR 59 H -0.75 0.12 0.06 -0.55 8.28 7.16 2jorA18 THR 59 HA -0.39 0.16 0.43 -0.75 4.39 3.84 2jorA18 THR 59 HB -0.09 -0.17 -0.15 -0.04 4.32 3.88 2jorA18 THR 59 HG23 -0.77 0.00 -0.18 -0.04 1.22 0.24 2jorA18 PHE 60 H -0.09 -0.01 0.12 -0.55 8.34 7.82 2jorA18 PHE 60 HA -0.10 0.26 0.79 -0.75 4.62 4.82 2jorA18 PHE 60 HB2 -0.05 -0.14 0.00 -0.04 3.15 2.93 2jorA18 PHE 60 HB3 -0.04 0.04 -0.14 -0.04 3.06 2.88 2jorA18 PHE 60 HD2 -0.01 -0.04 -0.05 -0.04 7.28 7.13 2jorA18 PHE 60 HE2 0.01 0.01 -0.08 -0.04 7.38 7.29 2jorA18 PHE 60 HZ 0.01 0.02 -0.07 -0.04 7.32 7.23 2jorA18 PRO 61 HA 0.15 0.08 0.48 -0.51 4.44 4.64 2jorA18 PRO 61 HB2 0.06 0.04 0.04 -0.04 2.28 2.38 2jorA18 PRO 61 HB3 0.08 0.05 0.17 -0.04 2.02 2.27 2jorA18 PRO 61 HG2 0.05 0.21 0.24 -0.04 2.03 2.49 2jorA18 PRO 61 HG3 0.02 -0.19 0.27 -0.04 2.03 2.09 2jorA18 PRO 61 HD2 0.12 0.08 0.30 -0.04 3.68 4.14 2jorA18 PRO 61 HD3 -0.06 0.41 0.32 -0.04 3.65 4.28 2jorA18 SER 62 H 0.10 0.14 -0.12 -0.55 8.46 8.03 2jorA18 SER 62 HA 0.04 0.07 0.37 -0.75 4.49 4.22 2jorA18 SER 62 HB2 0.03 -0.01 0.07 -0.04 3.95 4.01 2jorA18 SER 62 HB3 0.01 0.04 0.20 -0.04 3.93 4.14 2jorA18 ARG 63 H 0.09 0.92 -0.54 -0.55 8.46 8.38 2jorA18 ARG 63 HA 0.09 -0.09 0.39 -0.75 4.34 3.99 2jorA18 ARG 63 HB2 0.04 -0.02 -0.03 -0.04 1.90 1.85 2jorA18 ARG 63 HB3 0.02 0.18 0.06 -0.04 1.80 2.02 2jorA18 ARG 63 HG2 0.03 0.01 -0.19 -0.04 1.67 1.49 2jorA18 ARG 63 HG3 0.04 -0.07 -0.01 -0.04 1.67 1.59 2jorA18 ARG 63 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 2jorA18 ARG 63 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 2jorA18 GLY 64 H 0.12 -0.00 0.15 -0.55 8.43 8.15 2jorA18 GLY 64 HA2 0.04 0.18 0.63 -0.51 4.01 4.35 2jorA18 GLY 64 HA3 0.12 -0.01 0.23 -0.51 4.01 3.85 2jorA18 ASN 65 H 0.15 0.16 0.30 -0.55 8.53 8.59 2jorA18 ASN 65 HA 0.16 0.17 0.66 -0.75 4.76 4.99 2jorA18 ASN 65 HB2 0.20 -0.09 -0.09 -0.04 2.88 2.85 2jorA18 ASN 65 HB3 0.29 -0.05 0.01 -0.04 2.79 2.99 2jorA18 ASN 65 HD21 0.18 -0.08 0.01 -0.04 7.03 7.10 2jorA18 ASN 65 HD22 0.15 0.06 -0.02 -0.04 7.74 7.89 2jorA18 LEU 66 H 0.23 0.17 0.08 -0.55 8.37 8.30 2jorA18 LEU 66 HA 0.34 -0.08 0.61 -0.75 4.35 4.47 2jorA18 LEU 66 HB2 0.26 0.25 0.32 -0.04 1.64 2.44 2jorA18 LEU 66 HB3 0.14 -0.04 -0.08 -0.04 1.64 1.62 2jorA18 LEU 66 HG 0.12 -0.00 -0.18 -0.04 1.64 1.54 2jorA18 LEU 66 HD13 0.01 -0.03 0.06 -0.04 0.93 0.93 2jorA18 LEU 66 HD23 -0.15 0.04 0.02 -0.04 0.89 0.75 2jorA18 ASP 67 H 0.16 0.27 0.12 -0.55 8.40 8.40 2jorA18 ASP 67 HA 0.47 0.06 0.54 -0.75 4.63 4.95 2jorA18 ASP 67 HB2 0.02 0.09 0.22 -0.04 2.71 3.01 2jorA18 ASP 67 HB3 -0.08 0.05 0.15 -0.04 2.70 2.77 2jorA18 ASP 68 H 0.32 0.01 -1.19 -0.55 8.40 7.00 2jorA18 ASP 68 HA -0.08 0.11 0.36 -0.75 4.63 4.27 2jorA18 ASP 68 HB2 0.41 -0.01 0.02 -0.04 2.71 3.09 2jorA18 ASP 68 HB3 0.13 0.11 0.00 -0.04 2.70 2.91 2jorA18 PHE 69 H 0.38 0.02 -0.23 -0.55 8.34 7.96 2jorA18 PHE 69 HA -0.20 0.26 0.54 -0.75 4.62 4.48 2jorA18 PHE 69 HB2 -0.69 -0.07 -0.10 -0.04 3.15 2.26 2jorA18 PHE 69 HB3 -0.86 0.03 0.10 -0.04 3.06 2.28 2jorA18 PHE 69 HD2 -0.18 -0.09 -0.18 -0.04 7.28 6.79 2jorA18 PHE 69 HE2 -0.11 -0.03 -0.04 -0.04 7.38 7.16 2jorA18 PHE 69 HZ -0.07 -0.02 -0.02 -0.04 7.32 7.17 2jorA18 PHE 70 H 0.48 0.15 -0.15 -0.55 8.34 8.28 2jorA18 PHE 70 HA -0.13 -0.16 0.48 -0.75 4.62 4.05 2jorA18 PHE 70 HB2 -0.00 0.03 0.09 -0.04 3.15 3.23 2jorA18 PHE 70 HB3 0.36 -0.08 0.18 -0.04 3.06 3.48 2jorA18 PHE 70 HD2 0.04 -0.01 0.04 -0.04 7.28 7.31 2jorA18 PHE 70 HE2 -0.02 0.05 0.04 -0.04 7.38 7.41 2jorA18 PHE 70 HZ -0.02 0.02 0.03 -0.04 7.32 7.31 2jorA18 HIS 71 H -0.07 -0.06 0.30 -0.55 8.41 8.03 2jorA18 HIS 71 HA -0.21 0.05 0.44 -0.75 4.63 4.16 2jorA18 HIS 71 HB2 -0.39 0.11 -0.30 -0.04 3.26 2.63 2jorA18 HIS 71 HB3 -0.22 0.01 -0.00 -0.04 3.20 2.95 2jorA18 HIS 71 HD2 -0.16 -0.02 0.01 -0.04 6.97 6.76 2jorA18 HIS 71 HE1 -0.05 -0.06 0.04 -0.04 7.75 7.63 2jorA18 ARG 72 H -0.23 -0.12 0.12 -0.55 8.46 7.68 2jorA18 ARG 72 HA -0.00 0.35 0.23 -0.75 4.34 4.16 2jorA18 ARG 72 HB2 -0.11 0.07 -0.06 -0.04 1.90 1.76 2jorA18 ARG 72 HB3 -0.13 0.24 0.11 -0.04 1.80 1.98 2jorA18 ARG 72 HG2 -0.75 -0.22 0.11 -0.04 1.67 0.77 2jorA18 ARG 72 HG3 -0.39 -0.02 -0.00 -0.04 1.67 1.21 2jorA18 ARG 72 HD2 -0.41 0.05 0.02 -0.04 3.22 2.84 2jorA18 ARG 72 HD3 -1.37 -0.03 -0.02 -0.04 3.22 1.76 2jorA18 ASP 73 H -0.01 -0.05 0.16 -0.55 8.40 7.96 2jorA18 ASP 73 HA 0.03 0.07 0.52 -0.75 4.63 4.50 2jorA18 ASP 73 HB2 0.02 -0.10 0.13 -0.04 2.71 2.72 2jorA18 ASP 73 HB3 0.06 -0.02 0.30 -0.04 2.70 3.00 2jorA18 LYS 74 H 0.08 0.16 0.18 -0.55 8.42 8.28 2jorA18 LYS 74 HA 0.03 0.04 0.27 -0.75 4.32 3.90 2jorA18 LYS 74 HB2 0.04 0.03 0.07 -0.04 1.87 1.97 2jorA18 LYS 74 HB3 0.05 -0.17 0.19 -0.04 1.79 1.81 2jorA18 LYS 74 HG2 0.03 -0.02 -0.01 -0.04 1.46 1.42 2jorA18 LYS 74 HG3 0.07 0.17 0.09 -0.04 1.46 1.75 2jorA18 LYS 74 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 2jorA18 LYS 74 HD3 0.03 -0.04 0.03 -0.04 1.68 1.66 2jorA18 LYS 74 HE2 -0.09 0.07 0.01 -0.04 2.99 2.94 2jorA18 LYS 74 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 2jorA18 ASP 75 H 0.06 0.09 0.11 -0.55 8.40 8.11 2jorA18 ASP 75 HA 0.13 -0.01 0.31 -0.75 4.63 4.31 2jorA18 ASP 75 HB2 -0.07 -0.03 -0.10 -0.04 2.71 2.47 2jorA18 ASP 75 HB3 -0.24 0.24 0.05 -0.04 2.70 2.71 2jorA18 ASP 76 H -0.12 0.03 -0.15 -0.55 8.40 7.61 2jorA18 ASP 76 HA -0.01 0.20 0.48 -0.75 4.63 4.55 2jorA18 ASP 76 HB2 -0.57 -0.06 0.18 -0.04 2.71 2.22 2jorA18 ASP 76 HB3 -0.26 0.03 0.10 -0.04 2.70 2.52 2jorA18 PHE 77 H -0.15 0.50 0.04 -0.55 8.34 8.17 2jorA18 PHE 77 HA 0.07 0.15 0.55 -0.75 4.62 4.64 2jorA18 PHE 77 HB2 -0.13 -0.14 -0.04 -0.04 3.15 2.80 2jorA18 PHE 77 HB3 -0.01 -0.02 -0.04 -0.04 3.06 2.94 2jorA18 PHE 77 HD2 -0.05 -0.07 -0.20 -0.04 7.28 6.92 2jorA18 PHE 77 HE2 -0.00 -0.06 -0.02 -0.04 7.38 7.25 2jorA18 PHE 77 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.25 2jorA18 PHE 78 H -0.23 0.13 0.11 -0.55 8.34 7.80 2jorA18 PHE 78 HA 0.07 -0.01 0.36 -0.75 4.62 4.29 2jorA18 PHE 78 HB2 0.04 0.20 -0.04 -0.04 3.15 3.30 2jorA18 PHE 78 HB3 0.03 -0.01 0.21 -0.04 3.06 3.24 2jorA18 PHE 78 HD2 0.01 -0.04 -0.09 -0.04 7.28 7.12 2jorA18 PHE 78 HE2 -0.00 0.00 0.05 -0.04 7.38 7.38 2jorA18 PHE 78 HZ 0.00 0.02 0.01 -0.04 7.32 7.31 2jorA18 THR 79 H 0.10 -0.03 -0.22 -0.55 8.28 7.57 2jorA18 THR 79 HA 0.09 0.11 0.25 -0.75 4.39 4.08 2jorA18 THR 79 HB 0.12 0.28 -0.14 -0.04 4.32 4.54 2jorA18 THR 79 HG23 0.15 -0.04 -0.23 -0.04 1.22 1.06