============================================================================= 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 -4.070 5.142 13.751 -99.200 -91.000 PHE 54 1.000 -10.456 2.116 4.201 -99.200 -91.000 TRP 56 1.040 -2.474 1.153 -1.618 -99.200 -91.000 TRP6 56 1.020 -0.745 0.439 -3.116 -99.200 -91.000 HIS 57 0.900 0.417 7.656 -1.215 -99.200 -91.000 HIS 58 0.900 3.691 2.310 -0.147 -99.200 -91.000 PHE 60 1.000 9.153 2.314 0.051 -99.200 -91.000 PHE 69 1.000 -0.258 11.224 -5.882 -99.200 -91.000 PHE 70 1.000 -5.295 12.037 0.015 -99.200 -91.000 HIS 71 0.900 -6.151 8.825 -6.192 -99.200 -91.000 PHE 77 1.000 -16.181 20.240 1.796 -99.200 -91.000 PHE 78 1.000 -19.080 21.071 9.340 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jorA7 MET 1 HA -0.00 -0.07 0.14 -0.75 4.52 3.83 2jorA7 MET 1 HB2 -0.00 -0.01 -0.00 -0.04 2.15 2.09 2jorA7 MET 1 HB3 -0.00 -0.03 0.02 -0.04 2.03 1.98 2jorA7 MET 1 HG2 -0.00 -0.05 -0.05 -0.04 2.63 2.49 2jorA7 MET 1 HG3 -0.00 0.12 -0.37 -0.04 2.56 2.26 2jorA7 MET 1 HE3 -0.00 0.01 -0.05 -0.04 2.10 2.01 2jorA7 ILE 2 H -0.00 0.06 0.02 -0.55 8.25 7.78 2jorA7 ILE 2 HA -0.00 -0.06 0.35 -0.75 4.18 3.72 2jorA7 ILE 2 HB -0.01 0.19 -0.10 -0.04 1.89 1.93 2jorA7 ILE 2 HG12 -0.00 -0.06 0.10 -0.04 1.49 1.49 2jorA7 ILE 2 HG13 -0.01 0.02 0.04 -0.04 1.21 1.22 2jorA7 ILE 2 HG23 -0.00 -0.01 0.02 -0.04 0.93 0.89 2jorA7 ILE 2 HD13 -0.01 0.00 0.01 -0.04 0.88 0.85 2jorA7 ASP 3 H -0.01 0.04 0.21 -0.55 8.40 8.10 2jorA7 ASP 3 HA -0.01 0.09 0.40 -0.75 4.63 4.35 2jorA7 ASP 3 HB2 -0.01 -0.13 0.20 -0.04 2.71 2.72 2jorA7 ASP 3 HB3 -0.01 -0.02 0.04 -0.04 2.70 2.67 2jorA7 ASN 4 H -0.01 0.01 0.01 -0.55 8.53 7.99 2jorA7 ASN 4 HA -0.02 0.03 0.54 -0.75 4.76 4.55 2jorA7 ASN 4 HB2 -0.02 -0.02 0.07 -0.04 2.88 2.87 2jorA7 ASN 4 HB3 -0.02 0.05 0.03 -0.04 2.79 2.80 2jorA7 ASN 4 HD21 -0.03 0.02 -0.01 -0.04 7.03 6.98 2jorA7 ASN 4 HD22 -0.02 0.00 -0.03 -0.04 7.74 7.65 2jorA7 GLU 5 H -0.03 0.04 0.15 -0.55 8.60 8.21 2jorA7 GLU 5 HA -0.02 0.10 0.31 -0.75 4.29 3.92 2jorA7 GLU 5 HB2 -0.03 0.03 0.13 -0.04 2.09 2.18 2jorA7 GLU 5 HB3 -0.03 -0.05 0.03 -0.04 1.99 1.90 2jorA7 GLU 5 HG2 -0.02 -0.03 -0.13 -0.04 2.34 2.12 2jorA7 GLU 5 HG3 -0.02 0.04 0.06 -0.04 2.34 2.38 2jorA7 LYS 6 H -0.01 0.20 0.12 -0.55 8.42 8.18 2jorA7 LYS 6 HA -0.01 -0.01 0.45 -0.75 4.32 4.00 2jorA7 LYS 6 HB2 -0.01 0.24 -0.26 -0.04 1.87 1.80 2jorA7 LYS 6 HB3 -0.01 -0.00 -0.12 -0.04 1.79 1.62 2jorA7 LYS 6 HG2 -0.00 -0.11 -0.36 -0.04 1.46 0.95 2jorA7 LYS 6 HG3 -0.00 0.01 0.05 -0.04 1.46 1.48 2jorA7 LYS 6 HD2 -0.00 0.03 -0.09 -0.04 1.69 1.59 2jorA7 LYS 6 HD3 -0.00 -0.00 -0.16 -0.04 1.68 1.48 2jorA7 LYS 6 HE2 0.00 0.06 -0.11 -0.04 2.99 2.90 2jorA7 LYS 6 HE3 0.01 -0.01 -0.13 -0.04 2.99 2.81 2jorA7 VAL 7 H -0.01 0.13 0.11 -0.55 8.24 7.92 2jorA7 VAL 7 HA -0.00 0.12 0.54 -0.75 4.13 4.04 2jorA7 VAL 7 HB -0.00 -0.23 0.25 -0.04 2.12 2.09 2jorA7 VAL 7 HG13 0.00 0.02 -0.04 -0.04 0.97 0.91 2jorA7 VAL 7 HG23 -0.01 0.02 0.05 -0.04 0.95 0.97 2jorA7 THR 8 H 0.00 -0.19 0.19 -0.55 8.28 7.73 2jorA7 THR 8 HA 0.01 0.17 0.48 -0.75 4.39 4.29 2jorA7 THR 8 HB 0.01 0.14 -0.16 -0.04 4.32 4.27 2jorA7 THR 8 HG23 0.01 -0.04 -0.16 -0.04 1.22 1.00 2jorA7 SER 9 H 0.01 -0.21 0.20 -0.55 8.46 7.91 2jorA7 SER 9 HA 0.02 0.16 0.43 -0.75 4.49 4.34 2jorA7 SER 9 HB2 0.03 0.22 -0.07 -0.04 3.95 4.09 2jorA7 SER 9 HB3 0.04 -0.06 -0.08 -0.04 3.93 3.80 2jorA7 GLY 10 H 0.07 0.20 0.10 -0.55 8.43 8.25 2jorA7 GLY 10 HA2 -0.03 -0.05 0.42 -0.51 4.01 3.84 2jorA7 GLY 10 HA3 0.01 0.16 0.44 -0.51 4.01 4.11 2jorA7 HIS 11 H -0.10 0.09 0.16 -0.55 8.41 8.01 2jorA7 HIS 11 HA 0.00 0.01 0.49 -0.75 4.63 4.38 2jorA7 HIS 11 HB2 0.01 0.06 0.08 -0.04 3.26 3.37 2jorA7 HIS 11 HB3 -0.00 -0.03 0.03 -0.04 3.20 3.16 2jorA7 HIS 11 HD2 0.01 -0.07 -0.15 -0.04 6.97 6.71 2jorA7 HIS 11 HE1 0.02 0.02 -0.00 -0.04 7.75 7.74 2jorA7 THR 12 H 0.06 0.03 0.12 -0.55 8.28 7.95 2jorA7 THR 12 HA 0.04 0.15 0.47 -0.75 4.39 4.30 2jorA7 THR 12 HB 0.01 0.04 0.21 -0.04 4.32 4.54 2jorA7 THR 12 HG23 0.02 0.01 0.09 -0.04 1.22 1.29 2jorA7 THR 13 H -0.00 0.24 0.20 -0.55 8.28 8.16 2jorA7 THR 13 HA -0.03 0.07 0.52 -0.75 4.39 4.21 2jorA7 THR 13 HB -0.03 -0.02 -0.10 -0.04 4.32 4.14 2jorA7 THR 13 HG23 -0.07 -0.00 0.02 -0.04 1.22 1.12 2jorA7 THR 14 H -0.08 -0.01 0.19 -0.55 8.28 7.84 2jorA7 THR 14 HA -0.06 0.09 0.39 -0.75 4.39 4.07 2jorA7 THR 14 HB -0.04 0.18 0.11 -0.04 4.32 4.53 2jorA7 THR 14 HG23 -0.05 -0.03 -0.27 -0.04 1.22 0.83 2jorA7 THR 15 H -0.11 -0.10 0.19 -0.55 8.28 7.70 2jorA7 THR 15 HA -0.09 0.15 0.73 -0.75 4.39 4.42 2jorA7 THR 15 HB -0.29 -0.02 0.14 -0.04 4.32 4.12 2jorA7 THR 15 HG23 -0.17 0.00 -0.09 -0.04 1.22 0.92 2jorA7 ARG 16 H -0.07 0.30 0.25 -0.55 8.46 8.38 2jorA7 ARG 16 HA -0.09 0.10 0.61 -0.75 4.34 4.21 2jorA7 ARG 16 HB2 -0.08 0.04 0.05 -0.04 1.90 1.87 2jorA7 ARG 16 HB3 -0.11 0.07 -0.19 -0.04 1.80 1.53 2jorA7 ARG 16 HG2 -0.06 -0.04 0.06 -0.04 1.67 1.59 2jorA7 ARG 16 HG3 -0.06 0.02 -0.10 -0.04 1.67 1.48 2jorA7 ARG 16 HD2 -0.08 -0.06 -0.56 -0.04 3.22 2.48 2jorA7 ARG 16 HD3 -0.06 0.05 -0.04 -0.04 3.22 3.13 2jorA7 ARG 17 H -0.03 0.35 0.11 -0.55 8.46 8.34 2jorA7 ARG 17 HA -0.00 0.04 0.21 -0.75 4.34 3.83 2jorA7 ARG 17 HB2 -0.02 0.05 0.02 -0.04 1.90 1.91 2jorA7 ARG 17 HB3 -0.01 -0.08 0.44 -0.04 1.80 2.11 2jorA7 ARG 17 HG2 0.01 -0.01 -0.16 -0.04 1.67 1.47 2jorA7 ARG 17 HG3 -0.00 -0.01 -0.10 -0.04 1.67 1.51 2jorA7 ARG 17 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 2jorA7 ARG 17 HD3 -0.00 0.00 0.03 -0.04 3.22 3.20 2jorA7 SER 18 H 0.01 0.27 -0.16 -0.55 8.46 8.03 2jorA7 SER 18 HA 0.04 0.06 0.32 -0.75 4.49 4.16 2jorA7 SER 18 HB2 0.05 0.04 0.08 -0.04 3.95 4.08 2jorA7 SER 18 HB3 0.08 -0.04 -0.05 -0.04 3.93 3.88 2jorA7 CYS 19 H 0.06 -0.04 -1.07 -0.55 8.50 6.91 2jorA7 CYS 19 HA 0.08 0.14 0.68 -0.75 4.58 4.72 2jorA7 CYS 19 HB2 0.17 0.04 -0.17 -0.04 2.97 2.98 2jorA7 CYS 19 HB3 0.22 0.03 -0.12 -0.04 2.97 3.07 2jorA7 SER 20 H 0.11 0.02 0.15 -0.55 8.46 8.19 2jorA7 SER 20 HA 0.07 0.12 0.62 -0.75 4.49 4.54 2jorA7 SER 20 HB2 0.19 -0.01 0.17 -0.04 3.95 4.25 2jorA7 SER 20 HB3 0.13 0.05 0.05 -0.04 3.93 4.13 2jorA7 LYS 21 H -0.00 0.59 0.39 -0.55 8.42 8.84 2jorA7 LYS 21 HA -0.19 0.09 0.85 -0.75 4.32 4.31 2jorA7 LYS 21 HB2 -0.11 -0.10 0.24 -0.04 1.87 1.87 2jorA7 LYS 21 HB3 -0.27 0.03 0.02 -0.04 1.79 1.52 2jorA7 LYS 21 HG2 0.06 0.06 -0.54 -0.04 1.46 1.00 2jorA7 LYS 21 HG3 -0.07 -0.03 -0.05 -0.04 1.46 1.27 2jorA7 LYS 21 HD2 -0.16 0.05 -0.02 -0.04 1.69 1.53 2jorA7 LYS 21 HD3 -0.28 -0.02 -0.02 -0.04 1.68 1.32 2jorA7 LYS 21 HE2 0.21 0.05 -0.14 -0.04 2.99 3.07 2jorA7 LYS 21 HE3 0.28 -0.00 -0.21 -0.04 2.99 3.01 2jorA7 VAL 22 H -1.08 0.19 0.08 -0.55 8.24 6.88 2jorA7 VAL 22 HA -0.31 0.32 1.02 -0.75 4.13 4.41 2jorA7 VAL 22 HB -0.00 -0.01 0.11 -0.04 2.12 2.17 2jorA7 VAL 22 HG13 -0.01 0.00 -0.21 -0.04 0.97 0.71 2jorA7 VAL 22 HG23 0.05 -0.04 -0.25 -0.04 0.95 0.67 2jorA7 ILE 23 H -0.30 0.49 0.13 -0.55 8.25 8.02 2jorA7 ILE 23 HA -0.24 0.17 0.86 -0.75 4.18 4.21 2jorA7 ILE 23 HB -0.16 -0.03 0.15 -0.04 1.89 1.81 2jorA7 ILE 23 HG12 -0.14 0.01 -0.09 -0.04 1.49 1.23 2jorA7 ILE 23 HG13 -0.22 0.07 -0.12 -0.04 1.21 0.90 2jorA7 ILE 23 HG23 -0.03 0.00 -0.15 -0.04 0.93 0.71 2jorA7 ILE 23 HD13 -0.48 0.02 -0.31 -0.04 0.88 0.07 2jorA7 THR 24 H 0.13 0.25 0.04 -0.55 8.28 8.15 2jorA7 THR 24 HA -0.03 0.42 1.03 -0.75 4.39 5.06 2jorA7 THR 24 HB 0.04 -0.03 -0.08 -0.04 4.32 4.21 2jorA7 THR 24 HG23 0.24 0.01 0.02 -0.04 1.22 1.45 2jorA7 LYS 25 H -0.10 0.54 0.18 -0.55 8.42 8.49 2jorA7 LYS 25 HA -0.44 0.18 0.92 -0.75 4.32 4.22 2jorA7 LYS 25 HB2 -0.22 -0.00 -0.07 -0.04 1.87 1.53 2jorA7 LYS 25 HB3 -0.20 -0.06 0.16 -0.04 1.79 1.65 2jorA7 LYS 25 HG2 -0.51 -0.02 -0.17 -0.04 1.46 0.72 2jorA7 LYS 25 HG3 -1.37 0.04 0.03 -0.04 1.46 0.12 2jorA7 LYS 25 HD2 -0.14 0.01 -0.04 -0.04 1.69 1.48 2jorA7 LYS 25 HD3 -0.06 0.01 -0.04 -0.04 1.68 1.55 2jorA7 LYS 25 HE2 -0.09 -0.01 -0.02 -0.04 2.99 2.82 2jorA7 LYS 25 HE3 -0.14 -0.03 -0.06 -0.04 2.99 2.72 2jorA7 THR 26 H -0.25 0.26 0.07 -0.55 8.28 7.82 2jorA7 THR 26 HA -0.10 0.19 1.02 -0.75 4.39 4.75 2jorA7 THR 26 HB -0.07 0.02 0.12 -0.04 4.32 4.35 2jorA7 THR 26 HG23 -0.04 0.00 -0.16 -0.04 1.22 0.98 2jorA7 VAL 27 H -0.09 0.47 0.23 -0.55 8.24 8.30 2jorA7 VAL 27 HA -0.08 0.14 0.91 -0.75 4.13 4.34 2jorA7 VAL 27 HB -0.05 0.00 -0.00 -0.04 2.12 2.03 2jorA7 VAL 27 HG13 -0.11 0.00 -0.12 -0.04 0.97 0.71 2jorA7 VAL 27 HG23 -0.06 -0.05 0.16 -0.04 0.95 0.96 2jorA7 THR 28 H -0.03 0.22 0.10 -0.55 8.28 8.02 2jorA7 THR 28 HA -0.02 0.17 0.88 -0.75 4.39 4.67 2jorA7 THR 28 HB -0.01 0.01 -0.03 -0.04 4.32 4.25 2jorA7 THR 28 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.02 2jorA7 ASN 29 H -0.01 0.50 0.23 -0.55 8.53 8.70 2jorA7 ASN 29 HA -0.00 0.13 0.87 -0.75 4.76 5.01 2jorA7 ASN 29 HB2 -0.01 0.03 0.02 -0.04 2.88 2.89 2jorA7 ASN 29 HB3 -0.01 0.10 0.24 -0.04 2.79 3.08 2jorA7 ASN 29 HD21 -0.00 0.04 -0.00 -0.04 7.03 7.02 2jorA7 ASN 29 HD22 -0.00 0.04 -0.00 -0.04 7.74 7.74 2jorA7 ALA 30 H 0.00 0.26 0.16 -0.55 8.40 8.28 2jorA7 ALA 30 HA -0.00 0.07 0.30 -0.75 4.34 3.96 2jorA7 ALA 30 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 2jorA7 ASP 31 H -0.00 -0.08 -1.15 -0.55 8.40 6.62 2jorA7 ASP 31 HA -0.00 0.09 0.39 -0.75 4.63 4.35 2jorA7 ASP 31 HB2 -0.00 -0.02 0.05 -0.04 2.71 2.69 2jorA7 ASP 31 HB3 -0.00 -0.02 0.03 -0.04 2.70 2.66 2jorA7 GLY 32 H -0.00 0.32 -0.48 -0.55 8.43 7.72 2jorA7 GLY 32 HA2 -0.00 -0.02 0.24 -0.51 4.01 3.71 2jorA7 GLY 32 HA3 -0.00 0.15 0.74 -0.51 4.01 4.39 2jorA7 ARG 33 H -0.01 0.19 0.03 -0.55 8.46 8.12 2jorA7 ARG 33 HA -0.01 0.20 0.88 -0.75 4.34 4.65 2jorA7 ARG 33 HB2 -0.01 0.01 0.05 -0.04 1.90 1.91 2jorA7 ARG 33 HB3 -0.01 0.04 -0.20 -0.04 1.80 1.59 2jorA7 ARG 33 HG2 -0.01 0.01 -0.07 -0.04 1.67 1.56 2jorA7 ARG 33 HG3 -0.01 -0.08 0.00 -0.04 1.67 1.54 2jorA7 ARG 33 HD2 -0.01 0.05 -0.34 -0.04 3.22 2.88 2jorA7 ARG 33 HD3 -0.01 0.01 -0.11 -0.04 3.22 3.07 2jorA7 THR 34 H -0.01 0.26 0.17 -0.55 8.28 8.15 2jorA7 THR 34 HA -0.02 0.14 0.78 -0.75 4.39 4.53 2jorA7 THR 34 HB -0.02 -0.03 0.08 -0.04 4.32 4.31 2jorA7 THR 34 HG23 -0.01 -0.00 -0.20 -0.04 1.22 0.97 2jorA7 GLU 35 H -0.04 0.36 0.31 -0.55 8.60 8.68 2jorA7 GLU 35 HA -0.03 0.18 0.91 -0.75 4.29 4.60 2jorA7 GLU 35 HB2 -0.05 -0.03 0.08 -0.04 2.09 2.05 2jorA7 GLU 35 HB3 -0.04 0.02 0.06 -0.04 1.99 1.99 2jorA7 GLU 35 HG2 -0.03 -0.06 -0.11 -0.04 2.34 2.10 2jorA7 GLU 35 HG3 -0.03 0.02 -0.04 -0.04 2.34 2.26 2jorA7 THR 36 H -0.03 0.22 0.12 -0.55 8.28 8.04 2jorA7 THR 36 HA -0.06 0.16 0.95 -0.75 4.39 4.69 2jorA7 THR 36 HB -0.03 -0.00 0.11 -0.04 4.32 4.36 2jorA7 THR 36 HG23 -0.03 -0.01 -0.21 -0.04 1.22 0.94 2jorA7 THR 37 H -0.08 0.54 0.17 -0.55 8.28 8.37 2jorA7 THR 37 HA -0.05 0.13 0.85 -0.75 4.39 4.56 2jorA7 THR 37 HB -0.06 0.02 0.04 -0.04 4.32 4.28 2jorA7 THR 37 HG23 -0.07 0.03 -0.04 -0.04 1.22 1.10 2jorA7 LYS 38 H -0.04 0.23 0.07 -0.55 8.42 8.13 2jorA7 LYS 38 HA -0.04 0.24 0.88 -0.75 4.32 4.64 2jorA7 LYS 38 HB2 -0.02 -0.01 -0.25 -0.04 1.87 1.54 2jorA7 LYS 38 HB3 -0.02 0.01 0.13 -0.04 1.79 1.86 2jorA7 LYS 38 HG2 -0.02 -0.05 -0.21 -0.04 1.46 1.14 2jorA7 LYS 38 HG3 -0.01 0.02 -0.07 -0.04 1.46 1.36 2jorA7 LYS 38 HD2 -0.00 0.00 -0.09 -0.04 1.69 1.56 2jorA7 LYS 38 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.58 2jorA7 LYS 38 HE2 0.02 0.01 -0.09 -0.04 2.99 2.89 2jorA7 LYS 38 HE3 0.02 0.01 -0.07 -0.04 2.99 2.91 2jorA7 GLU 39 H -0.08 0.61 0.11 -0.55 8.60 8.69 2jorA7 GLU 39 HA -0.06 0.19 0.87 -0.75 4.29 4.53 2jorA7 GLU 39 HB2 -0.07 -0.00 0.01 -0.04 2.09 1.98 2jorA7 GLU 39 HB3 -0.12 -0.08 0.22 -0.04 1.99 1.97 2jorA7 GLU 39 HG2 -0.08 -0.01 -0.05 -0.04 2.34 2.15 2jorA7 GLU 39 HG3 -0.08 0.03 -0.20 -0.04 2.34 2.04 2jorA7 VAL 40 H -0.05 0.25 0.02 -0.55 8.24 7.92 2jorA7 VAL 40 HA -0.08 0.09 0.82 -0.75 4.13 4.21 2jorA7 VAL 40 HB -0.01 0.01 -0.04 -0.04 2.12 2.03 2jorA7 VAL 40 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.79 2jorA7 VAL 40 HG23 -0.02 0.02 0.09 -0.04 0.95 1.00 2jorA7 VAL 41 H -0.08 0.51 0.22 -0.55 8.24 8.35 2jorA7 VAL 41 HA -0.03 0.16 0.87 -0.75 4.13 4.38 2jorA7 VAL 41 HB -0.07 -0.03 0.24 -0.04 2.12 2.22 2jorA7 VAL 41 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.71 2jorA7 VAL 41 HG23 -0.07 0.02 -0.32 -0.04 0.95 0.54 2jorA7 LYS 42 H -0.00 0.24 0.07 -0.55 8.42 8.17 2jorA7 LYS 42 HA 0.02 0.05 0.92 -0.75 4.32 4.56 2jorA7 LYS 42 HB2 0.02 0.01 0.11 -0.04 1.87 1.96 2jorA7 LYS 42 HB3 0.03 0.11 0.01 -0.04 1.79 1.90 2jorA7 LYS 42 HG2 0.05 -0.03 -0.05 -0.04 1.46 1.39 2jorA7 LYS 42 HG3 0.02 -0.11 -0.38 -0.04 1.46 0.95 2jorA7 LYS 42 HD2 0.03 0.02 -0.06 -0.04 1.69 1.64 2jorA7 LYS 42 HD3 0.04 0.04 -0.04 -0.04 1.68 1.68 2jorA7 LYS 42 HE2 0.05 -0.04 -0.12 -0.04 2.99 2.84 2jorA7 LYS 42 HE3 0.06 0.03 -0.06 -0.04 2.99 2.97 2jorA7 SER 43 H 0.03 0.11 -0.02 -0.55 8.46 8.04 2jorA7 SER 43 HA 0.01 0.12 0.61 -0.75 4.49 4.48 2jorA7 SER 43 HB2 0.02 -0.12 -0.12 -0.04 3.95 3.68 2jorA7 SER 43 HB3 0.03 0.09 -0.07 -0.04 3.93 3.93 2jorA7 GLU 44 H 0.01 0.24 0.16 -0.55 8.60 8.47 2jorA7 GLU 44 HA 0.02 0.09 0.71 -0.75 4.29 4.36 2jorA7 GLU 44 HB2 0.01 0.03 -0.21 -0.04 2.09 1.87 2jorA7 GLU 44 HB3 0.01 -0.00 -0.03 -0.04 1.99 1.93 2jorA7 GLU 44 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.29 2jorA7 GLU 44 HG3 0.01 -0.11 0.08 -0.04 2.34 2.28 2jorA7 ASP 45 H 0.01 0.08 0.07 -0.55 8.40 8.02 2jorA7 ASP 45 HA 0.01 0.00 0.40 -0.75 4.63 4.29 2jorA7 ASP 45 HB2 0.01 -0.05 -0.16 -0.04 2.71 2.46 2jorA7 ASP 45 HB3 0.01 0.17 0.08 -0.04 2.70 2.93 2jorA7 GLY 46 H 0.01 0.26 0.19 -0.55 8.43 8.34 2jorA7 GLY 46 HA2 0.01 0.07 0.33 -0.51 4.01 3.91 2jorA7 GLY 46 HA3 0.02 0.06 0.38 -0.51 4.01 3.96 2jorA7 SER 47 H 0.01 0.12 0.14 -0.55 8.46 8.18 2jorA7 SER 47 HA 0.00 0.18 0.72 -0.75 4.49 4.63 2jorA7 SER 47 HB2 -0.00 -0.06 0.16 -0.04 3.95 4.01 2jorA7 SER 47 HB3 -0.01 0.06 0.05 -0.04 3.93 3.99 2jorA7 ASP 48 H -0.00 0.03 -0.02 -0.55 8.40 7.86 2jorA7 ASP 48 HA -0.01 0.19 0.53 -0.75 4.63 4.59 2jorA7 ASP 48 HB2 -0.03 0.03 0.04 -0.04 2.71 2.71 2jorA7 ASP 48 HB3 -0.02 0.18 -0.14 -0.04 2.70 2.69 2jorA7 CYS 49 H 0.00 0.27 0.02 -0.55 8.50 8.24 2jorA7 CYS 49 HA 0.02 0.11 0.95 -0.75 4.58 4.90 2jorA7 CYS 49 HB2 0.04 0.14 0.10 -0.04 2.97 3.21 2jorA7 CYS 49 HB3 0.03 0.07 0.02 -0.04 2.97 3.05 2jorA7 GLY 50 H 0.06 0.13 0.17 -0.55 8.43 8.25 2jorA7 GLY 50 HA2 0.05 0.09 0.34 -0.51 4.01 3.98 2jorA7 GLY 50 HA3 0.03 0.05 0.35 -0.51 4.01 3.93 2jorA7 ASP 51 H -0.01 -0.44 -1.19 -0.55 8.40 6.20 2jorA7 ASP 51 HA -0.10 0.19 0.63 -0.75 4.63 4.60 2jorA7 ASP 51 HB2 -0.03 -0.12 -0.16 -0.04 2.71 2.36 2jorA7 ASP 51 HB3 -0.05 -0.01 0.05 -0.04 2.70 2.65 2jorA7 ALA 52 H -0.04 -0.35 -0.22 -0.55 8.40 7.25 2jorA7 ALA 52 HA -0.06 0.37 0.45 -0.75 4.34 4.35 2jorA7 ALA 52 HB3 -0.06 -0.01 -0.01 -0.04 1.41 1.29 2jorA7 ASP 53 H -0.08 0.41 0.25 -0.55 8.40 8.44 2jorA7 ASP 53 HA -0.32 0.01 0.39 -0.75 4.63 3.95 2jorA7 ASP 53 HB2 0.02 -0.15 0.25 -0.04 2.71 2.79 2jorA7 ASP 53 HB3 0.02 -0.02 0.17 -0.04 2.70 2.83 2jorA7 PHE 54 H 0.13 -0.04 0.10 -0.55 8.34 7.98 2jorA7 PHE 54 HA -0.01 0.16 0.94 -0.75 4.62 4.96 2jorA7 PHE 54 HB2 0.07 -0.04 0.00 -0.04 3.15 3.14 2jorA7 PHE 54 HB3 0.06 0.02 0.15 -0.04 3.06 3.25 2jorA7 PHE 54 HD2 0.02 -0.01 0.00 -0.04 7.28 7.24 2jorA7 PHE 54 HE2 0.01 0.00 -0.04 -0.04 7.38 7.31 2jorA7 PHE 54 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 2jorA7 ASP 55 H 0.25 0.27 0.21 -0.55 8.40 8.58 2jorA7 ASP 55 HA 0.15 0.10 0.46 -0.75 4.63 4.59 2jorA7 ASP 55 HB2 -0.07 0.26 -0.58 -0.04 2.71 2.28 2jorA7 ASP 55 HB3 -0.16 -0.10 -0.11 -0.04 2.70 2.29 2jorA7 TRP 56 H -0.64 0.05 0.06 -0.55 7.97 6.89 2jorA7 TRP 56 HA -0.22 0.18 0.80 -0.75 4.62 4.63 2jorA7 TRP 56 HB2 -0.31 0.13 0.03 -0.04 3.23 3.04 2jorA7 TRP 56 HB3 -0.10 0.04 -0.04 -0.04 3.23 3.08 2jorA7 TRP 56 HD1 0.00 -0.04 -0.26 -0.04 7.22 6.89 2jorA7 TRP 56 HE1 0.03 0.18 0.08 -0.04 10.20 10.45 2jorA7 TRP 56 HE3 -0.46 0.13 -0.02 -0.04 7.59 7.19 2jorA7 TRP 56 HZ2 0.04 -0.02 0.08 -0.04 7.44 7.50 2jorA7 TRP 56 HZ3 0.17 -0.05 0.08 -0.04 7.13 7.29 2jorA7 TRP 56 HH2 0.07 -0.05 0.08 -0.04 7.19 7.26 2jorA7 HIS 57 H -1.85 0.00 0.18 -0.55 8.41 6.20 2jorA7 HIS 57 HA -0.85 0.04 0.42 -0.75 4.63 3.48 2jorA7 HIS 57 HB2 -0.36 0.02 0.17 -0.04 3.26 3.05 2jorA7 HIS 57 HB3 -0.52 -0.14 -0.14 -0.04 3.20 2.36 2jorA7 HIS 57 HD2 -0.23 0.07 -0.18 -0.04 6.97 6.59 2jorA7 HIS 57 HE1 -0.10 -0.04 -0.07 -0.04 7.75 7.50 2jorA7 HIS 58 H 0.10 0.20 0.24 -0.55 8.41 8.40 2jorA7 HIS 58 HA -0.08 0.14 0.55 -0.75 4.63 4.49 2jorA7 HIS 58 HB2 0.27 0.05 -0.03 -0.04 3.26 3.50 2jorA7 HIS 58 HB3 0.10 -0.14 0.17 -0.04 3.20 3.28 2jorA7 HIS 58 HD2 0.55 -0.04 -0.06 -0.04 6.97 7.38 2jorA7 HIS 58 HE1 0.13 -0.05 -0.00 -0.04 7.75 7.79 2jorA7 THR 59 H -0.18 0.11 0.09 -0.55 8.28 7.75 2jorA7 THR 59 HA 0.06 0.27 0.72 -0.75 4.39 4.69 2jorA7 THR 59 HB -0.08 -0.03 0.08 -0.04 4.32 4.25 2jorA7 THR 59 HG23 0.01 -0.00 0.06 -0.04 1.22 1.24 2jorA7 PHE 60 H 0.14 0.11 0.03 -0.55 8.34 8.07 2jorA7 PHE 60 HA 0.03 0.04 0.46 -0.75 4.62 4.40 2jorA7 PHE 60 HB2 0.05 0.19 0.11 -0.04 3.15 3.46 2jorA7 PHE 60 HB3 0.02 -0.07 0.07 -0.04 3.06 3.04 2jorA7 PHE 60 HD2 -0.00 0.06 0.09 -0.04 7.28 7.38 2jorA7 PHE 60 HE2 -0.32 0.01 0.00 -0.04 7.38 7.03 2jorA7 PHE 60 HZ -0.14 0.00 -0.01 -0.04 7.32 7.13 2jorA7 PRO 61 HA 0.08 0.07 0.31 -0.51 4.44 4.39 2jorA7 PRO 61 HB2 0.07 0.00 0.04 -0.04 2.28 2.34 2jorA7 PRO 61 HB3 0.06 0.03 0.11 -0.04 2.02 2.18 2jorA7 PRO 61 HG2 0.11 0.00 0.13 -0.04 2.03 2.22 2jorA7 PRO 61 HG3 0.09 0.05 0.11 -0.04 2.03 2.24 2jorA7 PRO 61 HD2 0.35 0.06 0.24 -0.04 3.68 4.29 2jorA7 PRO 61 HD3 0.15 0.18 0.23 -0.04 3.65 4.16 2jorA7 SER 62 H 0.11 0.07 -0.16 -0.55 8.46 7.93 2jorA7 SER 62 HA 0.06 -0.00 0.53 -0.75 4.49 4.32 2jorA7 SER 62 HB2 0.03 -0.00 0.03 -0.04 3.95 3.97 2jorA7 SER 62 HB3 0.03 -0.04 0.11 -0.04 3.93 3.99 2jorA7 ARG 63 H 0.07 0.07 0.17 -0.55 8.46 8.21 2jorA7 ARG 63 HA 0.07 -0.12 0.36 -0.75 4.34 3.91 2jorA7 ARG 63 HB2 0.08 -0.13 -0.30 -0.04 1.90 1.50 2jorA7 ARG 63 HB3 0.13 0.16 0.35 -0.04 1.80 2.40 2jorA7 ARG 63 HG2 0.10 0.21 -0.10 -0.04 1.67 1.84 2jorA7 ARG 63 HG3 0.07 -0.09 -0.01 -0.04 1.67 1.60 2jorA7 ARG 63 HD2 0.08 -0.06 -0.04 -0.04 3.22 3.16 2jorA7 ARG 63 HD3 0.12 0.03 0.01 -0.04 3.22 3.33 2jorA7 GLY 64 H 0.07 -0.04 0.08 -0.55 8.43 7.99 2jorA7 GLY 64 HA2 0.10 0.21 0.34 -0.51 4.01 4.16 2jorA7 GLY 64 HA3 0.07 -0.09 0.34 -0.51 4.01 3.82 2jorA7 ASN 65 H 0.07 -0.02 0.08 -0.55 8.53 8.12 2jorA7 ASN 65 HA 0.12 0.04 0.36 -0.75 4.76 4.52 2jorA7 ASN 65 HB2 0.05 -0.10 0.09 -0.04 2.88 2.88 2jorA7 ASN 65 HB3 0.05 0.04 0.13 -0.04 2.79 2.97 2jorA7 ASN 65 HD21 0.04 0.02 -0.08 -0.04 7.03 6.97 2jorA7 ASN 65 HD22 0.04 -0.02 -0.09 -0.04 7.74 7.63 2jorA7 LEU 66 H 0.10 0.06 0.12 -0.55 8.37 8.11 2jorA7 LEU 66 HA 0.09 0.23 0.65 -0.75 4.35 4.56 2jorA7 LEU 66 HB2 0.09 0.24 -0.07 -0.04 1.64 1.85 2jorA7 LEU 66 HB3 -0.15 -0.23 0.17 -0.04 1.64 1.39 2jorA7 LEU 66 HG 0.22 -0.07 0.04 -0.04 1.64 1.79 2jorA7 LEU 66 HD13 0.10 -0.03 0.16 -0.04 0.93 1.11 2jorA7 LEU 66 HD23 0.26 0.10 0.05 -0.04 0.89 1.25 2jorA7 ASP 67 H 0.05 0.06 0.01 -0.55 8.40 7.96 2jorA7 ASP 67 HA 0.02 0.04 0.36 -0.75 4.63 4.30 2jorA7 ASP 67 HB2 0.04 -0.04 -0.22 -0.04 2.71 2.45 2jorA7 ASP 67 HB3 0.02 0.05 0.23 -0.04 2.70 2.96 2jorA7 ASP 68 H -0.16 0.73 0.46 -0.55 8.40 8.88 2jorA7 ASP 68 HA -0.03 0.06 0.37 -0.75 4.63 4.27 2jorA7 ASP 68 HB2 -0.87 -0.24 0.25 -0.04 2.71 1.81 2jorA7 ASP 68 HB3 -0.63 -0.02 0.10 -0.04 2.70 2.11 2jorA7 PHE 69 H -0.24 -0.09 -0.09 -0.55 8.34 7.36 2jorA7 PHE 69 HA -0.39 -0.07 0.27 -0.75 4.62 3.68 2jorA7 PHE 69 HB2 -0.13 -0.09 -0.48 -0.04 3.15 2.42 2jorA7 PHE 69 HB3 -0.29 0.28 0.13 -0.04 3.06 3.14 2jorA7 PHE 69 HD2 -0.26 0.06 -0.05 -0.04 7.28 6.99 2jorA7 PHE 69 HE2 -0.14 0.01 0.00 -0.04 7.38 7.21 2jorA7 PHE 69 HZ -0.14 0.00 0.00 -0.04 7.32 7.15 2jorA7 PHE 70 H -1.20 0.07 0.03 -0.55 8.34 6.68 2jorA7 PHE 70 HA -0.18 -0.10 0.25 -0.75 4.62 3.84 2jorA7 PHE 70 HB2 -0.47 -0.00 0.10 -0.04 3.15 2.73 2jorA7 PHE 70 HB3 -0.26 0.03 0.10 -0.04 3.06 2.88 2jorA7 PHE 70 HD2 -0.06 0.02 -0.13 -0.04 7.28 7.07 2jorA7 PHE 70 HE2 -0.01 0.02 -0.07 -0.04 7.38 7.28 2jorA7 PHE 70 HZ -0.02 0.02 -0.06 -0.04 7.32 7.21 2jorA7 HIS 71 H -0.51 -0.13 0.10 -0.55 8.41 7.33 2jorA7 HIS 71 HA -0.16 0.11 0.47 -0.75 4.63 4.30 2jorA7 HIS 71 HB2 -0.11 -0.09 -0.17 -0.04 3.26 2.86 2jorA7 HIS 71 HB3 -0.08 -0.06 -0.05 -0.04 3.20 2.98 2jorA7 HIS 71 HD2 0.07 -0.11 0.10 -0.04 6.97 6.99 2jorA7 HIS 71 HE1 0.03 -0.02 0.10 -0.04 7.75 7.82 2jorA7 ARG 72 H -0.85 -0.19 0.04 -0.55 8.46 6.91 2jorA7 ARG 72 HA -0.16 -0.06 0.14 -0.75 4.34 3.51 2jorA7 ARG 72 HB2 -0.37 0.04 0.02 -0.04 1.90 1.55 2jorA7 ARG 72 HB3 -0.15 -0.03 0.18 -0.04 1.80 1.76 2jorA7 ARG 72 HG2 -0.10 -0.09 0.09 -0.04 1.67 1.53 2jorA7 ARG 72 HG3 -0.59 -0.15 0.08 -0.04 1.67 0.97 2jorA7 ARG 72 HD2 -0.03 0.03 0.02 -0.04 3.22 3.20 2jorA7 ARG 72 HD3 0.03 -0.00 0.07 -0.04 3.22 3.27 2jorA7 ASP 73 H -0.25 0.15 0.37 -0.55 8.40 8.12 2jorA7 ASP 73 HA -0.14 -0.15 0.17 -0.75 4.63 3.76 2jorA7 ASP 73 HB2 -0.31 0.00 0.13 -0.04 2.71 2.50 2jorA7 ASP 73 HB3 -0.18 -0.09 0.01 -0.04 2.70 2.40 2jorA7 LYS 74 H -0.07 0.01 0.17 -0.55 8.42 7.97 2jorA7 LYS 74 HA -0.01 0.13 0.70 -0.75 4.32 4.38 2jorA7 LYS 74 HB2 -0.03 -0.01 0.11 -0.04 1.87 1.91 2jorA7 LYS 74 HB3 0.00 -0.06 0.05 -0.04 1.79 1.74 2jorA7 LYS 74 HG2 0.02 0.09 -0.02 -0.04 1.46 1.50 2jorA7 LYS 74 HG3 -0.02 -0.04 0.05 -0.04 1.46 1.41 2jorA7 LYS 74 HD2 0.00 -0.04 0.02 -0.04 1.69 1.63 2jorA7 LYS 74 HD3 0.03 -0.04 0.01 -0.04 1.68 1.64 2jorA7 LYS 74 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 2jorA7 LYS 74 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 2jorA7 ASP 75 H -0.06 0.07 0.07 -0.55 8.40 7.93 2jorA7 ASP 75 HA -0.13 0.11 0.35 -0.75 4.63 4.21 2jorA7 ASP 75 HB2 -0.30 -0.07 0.14 -0.04 2.71 2.44 2jorA7 ASP 75 HB3 -0.15 0.05 0.09 -0.04 2.70 2.64 2jorA7 ASP 76 H -0.40 0.10 -0.04 -0.55 8.40 7.52 2jorA7 ASP 76 HA -0.12 0.03 0.44 -0.75 4.63 4.24 2jorA7 ASP 76 HB2 -0.10 0.22 -0.16 -0.04 2.71 2.63 2jorA7 ASP 76 HB3 -0.17 -0.08 0.01 -0.04 2.70 2.42 2jorA7 PHE 77 H 0.02 0.10 0.07 -0.55 8.34 7.97 2jorA7 PHE 77 HA -0.30 0.02 0.45 -0.75 4.62 4.03 2jorA7 PHE 77 HB2 -0.03 0.05 0.06 -0.04 3.15 3.19 2jorA7 PHE 77 HB3 0.00 0.01 0.13 -0.04 3.06 3.16 2jorA7 PHE 77 HD2 -0.01 0.01 0.04 -0.04 7.28 7.28 2jorA7 PHE 77 HE2 -0.00 0.02 -0.01 -0.04 7.38 7.34 2jorA7 PHE 77 HZ -0.00 0.02 -0.01 -0.04 7.32 7.29 2jorA7 PHE 78 H 0.01 0.04 0.16 -0.55 8.34 7.99 2jorA7 PHE 78 HA 0.05 0.08 0.42 -0.75 4.62 4.41 2jorA7 PHE 78 HB2 0.06 0.01 0.05 -0.04 3.15 3.23 2jorA7 PHE 78 HB3 0.04 -0.04 0.09 -0.04 3.06 3.11 2jorA7 PHE 78 HD2 0.06 -0.01 0.07 -0.04 7.28 7.36 2jorA7 PHE 78 HE2 0.03 0.01 0.02 -0.04 7.38 7.39 2jorA7 PHE 78 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 2jorA7 THR 79 H 0.19 0.07 0.06 -0.55 8.28 8.05 2jorA7 THR 79 HA 0.10 0.10 0.25 -0.75 4.39 4.09 2jorA7 THR 79 HB 0.08 0.18 -0.11 -0.04 4.32 4.43 2jorA7 THR 79 HG23 0.06 0.02 -0.14 -0.04 1.22 1.12