============================================================================= 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 -9.692 -6.616 10.668 -99.200 -91.000 PHE 54 1.000 -7.076 2.518 -7.865 -99.200 -91.000 TRP 56 1.040 -2.849 3.516 0.662 -99.200 -91.000 TRP6 56 1.020 -0.572 3.698 1.387 -99.200 -91.000 HIS 57 0.900 1.766 4.427 -3.958 -99.200 -91.000 HIS 58 0.900 -0.961 1.696 -9.148 -99.200 -91.000 PHE 60 1.000 8.435 2.022 -3.033 -99.200 -91.000 PHE 69 1.000 -1.652 12.826 -6.515 -99.200 -91.000 PHE 70 1.000 -4.361 6.909 -8.234 -99.200 -91.000 HIS 71 0.900 -5.026 10.361 -0.226 -99.200 -91.000 PHE 77 1.000 -18.007 6.597 11.878 -99.200 -91.000 PHE 78 1.000 -13.232 12.703 10.937 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jorA5 MET 1 HA 0.00 -0.03 0.17 -0.75 4.52 3.91 2jorA5 MET 1 HB2 0.01 -0.12 0.11 -0.04 2.15 2.10 2jorA5 MET 1 HB3 0.01 0.00 -0.04 -0.04 2.03 1.96 2jorA5 MET 1 HG2 0.01 -0.01 0.04 -0.04 2.63 2.63 2jorA5 MET 1 HG3 0.01 -0.00 0.02 -0.04 2.56 2.54 2jorA5 MET 1 HE3 0.01 -0.00 0.00 -0.04 2.10 2.07 2jorA5 ILE 2 H 0.01 0.09 0.06 -0.55 8.25 7.86 2jorA5 ILE 2 HA 0.00 0.02 0.41 -0.75 4.18 3.86 2jorA5 ILE 2 HB 0.00 0.01 -0.03 -0.04 1.89 1.84 2jorA5 ILE 2 HG12 0.01 -0.02 0.11 -0.04 1.49 1.55 2jorA5 ILE 2 HG13 0.00 -0.06 -0.07 -0.04 1.21 1.05 2jorA5 ILE 2 HG23 0.01 -0.00 0.03 -0.04 0.93 0.93 2jorA5 ILE 2 HD13 0.00 0.01 0.00 -0.04 0.88 0.85 2jorA5 ASP 3 H 0.00 0.11 0.10 -0.55 8.40 8.07 2jorA5 ASP 3 HA 0.00 0.12 0.43 -0.75 4.63 4.43 2jorA5 ASP 3 HB2 0.00 -0.00 0.19 -0.04 2.71 2.86 2jorA5 ASP 3 HB3 0.00 0.03 0.14 -0.04 2.70 2.83 2jorA5 ASN 4 H 0.00 0.75 -0.42 -0.55 8.53 8.31 2jorA5 ASN 4 HA 0.00 0.04 0.45 -0.75 4.76 4.49 2jorA5 ASN 4 HB2 0.00 0.13 -0.22 -0.04 2.88 2.74 2jorA5 ASN 4 HB3 0.00 -0.08 -0.08 -0.04 2.79 2.60 2jorA5 ASN 4 HD21 0.00 -0.06 -0.06 -0.04 7.03 6.87 2jorA5 ASN 4 HD22 -0.00 -0.01 -0.08 -0.04 7.74 7.61 2jorA5 GLU 5 H 0.00 0.09 0.07 -0.55 8.60 8.21 2jorA5 GLU 5 HA 0.00 0.06 0.45 -0.75 4.29 4.06 2jorA5 GLU 5 HB2 -0.00 -0.00 0.07 -0.04 2.09 2.12 2jorA5 GLU 5 HB3 0.00 -0.03 0.01 -0.04 1.99 1.94 2jorA5 GLU 5 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 2jorA5 GLU 5 HG3 0.00 -0.03 0.06 -0.04 2.34 2.33 2jorA5 LYS 6 H -0.00 0.14 0.10 -0.55 8.42 8.11 2jorA5 LYS 6 HA -0.01 0.04 0.45 -0.75 4.32 4.05 2jorA5 LYS 6 HB2 -0.00 0.19 -0.12 -0.04 1.87 1.90 2jorA5 LYS 6 HB3 -0.00 -0.01 -0.07 -0.04 1.79 1.66 2jorA5 LYS 6 HG2 -0.00 -0.01 -0.08 -0.04 1.46 1.33 2jorA5 LYS 6 HG3 -0.01 -0.07 -0.32 -0.04 1.46 1.02 2jorA5 LYS 6 HD2 -0.01 -0.07 -0.02 -0.04 1.69 1.54 2jorA5 LYS 6 HD3 -0.01 0.06 0.05 -0.04 1.68 1.75 2jorA5 LYS 6 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.89 2jorA5 LYS 6 HE3 -0.01 -0.05 -0.13 -0.04 2.99 2.76 2jorA5 VAL 7 H -0.03 0.30 0.09 -0.55 8.24 8.05 2jorA5 VAL 7 HA -0.02 0.09 0.68 -0.75 4.13 4.12 2jorA5 VAL 7 HB -0.05 -0.01 -0.11 -0.04 2.12 1.91 2jorA5 VAL 7 HG13 -0.02 -0.02 -0.23 -0.04 0.97 0.66 2jorA5 VAL 7 HG23 -0.08 0.01 -0.21 -0.04 0.95 0.63 2jorA5 THR 8 H -0.02 0.10 0.08 -0.55 8.28 7.89 2jorA5 THR 8 HA -0.02 0.12 0.44 -0.75 4.39 4.18 2jorA5 THR 8 HB -0.02 -0.17 0.24 -0.04 4.32 4.33 2jorA5 THR 8 HG23 -0.00 0.03 -0.03 -0.04 1.22 1.17 2jorA5 SER 9 H -0.03 0.04 0.07 -0.55 8.46 7.99 2jorA5 SER 9 HA -0.04 0.12 0.48 -0.75 4.49 4.30 2jorA5 SER 9 HB2 -0.04 0.04 0.00 -0.04 3.95 3.92 2jorA5 SER 9 HB3 -0.03 -0.00 0.11 -0.04 3.93 3.97 2jorA5 GLY 10 H -0.07 0.13 -0.03 -0.55 8.43 7.91 2jorA5 GLY 10 HA2 -0.16 0.10 0.15 -0.51 4.01 3.59 2jorA5 GLY 10 HA3 -0.17 0.09 0.34 -0.51 4.01 3.76 2jorA5 HIS 11 H -0.51 0.16 0.05 -0.55 8.41 7.57 2jorA5 HIS 11 HA -0.04 -0.05 0.35 -0.75 4.63 4.13 2jorA5 HIS 11 HB2 -0.04 0.01 0.16 -0.04 3.26 3.35 2jorA5 HIS 11 HB3 -0.04 0.06 0.05 -0.04 3.20 3.22 2jorA5 HIS 11 HD2 -0.03 -0.01 0.01 -0.04 6.97 6.90 2jorA5 HIS 11 HE1 -0.03 0.03 0.01 -0.04 7.75 7.71 2jorA5 THR 12 H -0.00 0.07 0.37 -0.55 8.28 8.17 2jorA5 THR 12 HA -0.08 0.09 0.53 -0.75 4.39 4.18 2jorA5 THR 12 HB -0.08 -0.05 0.13 -0.04 4.32 4.27 2jorA5 THR 12 HG23 -0.25 -0.00 0.04 -0.04 1.22 0.96 2jorA5 THR 13 H -0.00 -0.07 -0.06 -0.55 8.28 7.60 2jorA5 THR 13 HA -0.03 0.06 0.39 -0.75 4.39 4.04 2jorA5 THR 13 HB -0.01 0.04 0.08 -0.04 4.32 4.39 2jorA5 THR 13 HG23 -0.01 0.00 0.06 -0.04 1.22 1.24 2jorA5 THR 14 H -0.03 -0.02 0.01 -0.55 8.28 7.70 2jorA5 THR 14 HA -0.01 0.13 0.49 -0.75 4.39 4.25 2jorA5 THR 14 HB -0.08 -0.01 0.01 -0.04 4.32 4.20 2jorA5 THR 14 HG23 -0.03 -0.00 -0.02 -0.04 1.22 1.12 2jorA5 THR 15 H -0.05 0.17 0.06 -0.55 8.28 7.91 2jorA5 THR 15 HA -0.02 0.13 0.66 -0.75 4.39 4.40 2jorA5 THR 15 HB -0.02 -0.08 -0.12 -0.04 4.32 4.07 2jorA5 THR 15 HG23 -0.01 0.07 -0.32 -0.04 1.22 0.92 2jorA5 ARG 16 H -0.04 0.24 0.09 -0.55 8.46 8.19 2jorA5 ARG 16 HA -0.12 0.22 0.84 -0.75 4.34 4.53 2jorA5 ARG 16 HB2 -0.10 -0.03 0.03 -0.04 1.90 1.76 2jorA5 ARG 16 HB3 -0.10 0.04 -0.04 -0.04 1.80 1.65 2jorA5 ARG 16 HG2 -0.19 0.06 -0.00 -0.04 1.67 1.49 2jorA5 ARG 16 HG3 -0.16 -0.03 -0.37 -0.04 1.67 1.06 2jorA5 ARG 16 HD2 -0.14 -0.02 -0.09 -0.04 3.22 2.92 2jorA5 ARG 16 HD3 -0.14 0.03 -0.07 -0.04 3.22 3.00 2jorA5 ARG 17 H -0.09 0.45 0.12 -0.55 8.46 8.38 2jorA5 ARG 17 HA -0.05 0.01 -0.05 -0.75 4.34 3.49 2jorA5 ARG 17 HB2 -0.04 0.04 -0.21 -0.04 1.90 1.65 2jorA5 ARG 17 HB3 -0.02 -0.07 0.42 -0.04 1.80 2.09 2jorA5 ARG 17 HG2 -0.02 -0.12 -0.20 -0.04 1.67 1.29 2jorA5 ARG 17 HG3 -0.03 0.01 -0.25 -0.04 1.67 1.36 2jorA5 ARG 17 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.12 2jorA5 ARG 17 HD3 -0.02 0.04 -0.05 -0.04 3.22 3.15 2jorA5 SER 18 H -0.02 0.36 -0.12 -0.55 8.46 8.14 2jorA5 SER 18 HA -0.01 -0.06 0.30 -0.75 4.49 3.96 2jorA5 SER 18 HB2 -0.01 0.05 0.06 -0.04 3.95 4.01 2jorA5 SER 18 HB3 -0.01 0.01 -0.08 -0.04 3.93 3.81 2jorA5 CYS 19 H -0.04 -0.06 -1.24 -0.55 8.50 6.62 2jorA5 CYS 19 HA -0.01 0.05 0.87 -0.75 4.58 4.73 2jorA5 CYS 19 HB2 -0.03 0.02 -0.23 -0.04 2.97 2.68 2jorA5 CYS 19 HB3 -0.00 0.21 -0.03 -0.04 2.97 3.11 2jorA5 SER 20 H -0.11 0.06 0.16 -0.55 8.46 8.02 2jorA5 SER 20 HA -0.16 0.02 0.69 -0.75 4.49 4.28 2jorA5 SER 20 HB2 -0.89 0.07 0.22 -0.04 3.95 3.30 2jorA5 SER 20 HB3 -0.48 0.06 0.10 -0.04 3.93 3.57 2jorA5 LYS 21 H -0.19 0.37 0.33 -0.55 8.42 8.38 2jorA5 LYS 21 HA -0.29 0.14 0.80 -0.75 4.32 4.21 2jorA5 LYS 21 HB2 -0.22 -0.07 0.24 -0.04 1.87 1.78 2jorA5 LYS 21 HB3 -0.40 -0.04 0.00 -0.04 1.79 1.31 2jorA5 LYS 21 HG2 -0.17 0.08 -0.66 -0.04 1.46 0.67 2jorA5 LYS 21 HG3 -0.19 0.18 0.05 -0.04 1.46 1.45 2jorA5 LYS 21 HD2 -0.66 -0.06 -0.02 -0.04 1.69 0.90 2jorA5 LYS 21 HD3 -0.79 -0.01 -0.00 -0.04 1.68 0.84 2jorA5 LYS 21 HE2 -0.07 0.11 0.01 -0.04 2.99 2.99 2jorA5 LYS 21 HE3 0.09 -0.10 -0.03 -0.04 2.99 2.91 2jorA5 VAL 22 H -0.28 0.22 0.04 -0.55 8.24 7.67 2jorA5 VAL 22 HA -0.17 0.15 0.98 -0.75 4.13 4.34 2jorA5 VAL 22 HB -0.16 0.06 0.10 -0.04 2.12 2.08 2jorA5 VAL 22 HG13 -0.05 -0.03 -0.13 -0.04 0.97 0.71 2jorA5 VAL 22 HG23 -0.16 0.02 -0.18 -0.04 0.95 0.59 2jorA5 ILE 23 H -0.17 0.46 0.09 -0.55 8.25 8.08 2jorA5 ILE 23 HA -0.11 0.12 0.88 -0.75 4.18 4.32 2jorA5 ILE 23 HB -0.17 0.03 0.12 -0.04 1.89 1.84 2jorA5 ILE 23 HG12 -0.36 -0.00 -0.09 -0.04 1.49 1.00 2jorA5 ILE 23 HG13 -0.52 0.03 -0.15 -0.04 1.21 0.53 2jorA5 ILE 23 HG23 -0.07 -0.01 -0.16 -0.04 0.93 0.65 2jorA5 ILE 23 HD13 -0.45 0.03 -0.31 -0.04 0.88 0.11 2jorA5 THR 24 H -0.04 0.23 0.07 -0.55 8.28 8.00 2jorA5 THR 24 HA -0.07 0.38 1.04 -0.75 4.39 4.99 2jorA5 THR 24 HB -0.21 -0.04 0.13 -0.04 4.32 4.16 2jorA5 THR 24 HG23 -0.13 0.00 -0.17 -0.04 1.22 0.88 2jorA5 LYS 25 H -0.01 0.83 0.26 -0.55 8.42 8.94 2jorA5 LYS 25 HA 0.23 0.14 0.93 -0.75 4.32 4.87 2jorA5 LYS 25 HB2 0.13 -0.01 -0.03 -0.04 1.87 1.91 2jorA5 LYS 25 HB3 0.08 -0.07 0.20 -0.04 1.79 1.96 2jorA5 LYS 25 HG2 0.18 0.05 -0.09 -0.04 1.46 1.55 2jorA5 LYS 25 HG3 0.27 0.01 0.02 -0.04 1.46 1.72 2jorA5 LYS 25 HD2 0.07 -0.03 -0.03 -0.04 1.69 1.66 2jorA5 LYS 25 HD3 0.08 0.02 -0.03 -0.04 1.68 1.71 2jorA5 LYS 25 HE2 0.06 -0.02 -0.02 -0.04 2.99 2.97 2jorA5 LYS 25 HE3 0.06 0.01 -0.02 -0.04 2.99 2.99 2jorA5 THR 26 H 0.10 0.25 0.09 -0.55 8.28 8.17 2jorA5 THR 26 HA 0.03 0.21 1.10 -0.75 4.39 4.98 2jorA5 THR 26 HB 0.01 -0.04 0.19 -0.04 4.32 4.44 2jorA5 THR 26 HG23 0.01 0.00 -0.13 -0.04 1.22 1.06 2jorA5 VAL 27 H 0.04 0.54 0.26 -0.55 8.24 8.53 2jorA5 VAL 27 HA 0.07 0.23 0.95 -0.75 4.13 4.62 2jorA5 VAL 27 HB 0.04 -0.09 0.24 -0.04 2.12 2.26 2jorA5 VAL 27 HG13 0.03 0.00 -0.09 -0.04 0.97 0.88 2jorA5 VAL 27 HG23 0.07 0.02 -0.14 -0.04 0.95 0.86 2jorA5 THR 28 H 0.04 0.24 0.08 -0.55 8.28 8.10 2jorA5 THR 28 HA 0.02 0.11 0.74 -0.75 4.39 4.51 2jorA5 THR 28 HB 0.03 -0.00 0.16 -0.04 4.32 4.47 2jorA5 THR 28 HG23 0.01 -0.00 -0.18 -0.04 1.22 1.02 2jorA5 ASN 29 H 0.02 0.48 0.34 -0.55 8.53 8.82 2jorA5 ASN 29 HA 0.01 0.11 0.80 -0.75 4.76 4.93 2jorA5 ASN 29 HB2 0.01 0.02 0.05 -0.04 2.88 2.93 2jorA5 ASN 29 HB3 0.01 0.18 0.26 -0.04 2.79 3.20 2jorA5 ASN 29 HD21 0.01 0.04 -0.00 -0.04 7.03 7.03 2jorA5 ASN 29 HD22 0.01 0.05 -0.00 -0.04 7.74 7.75 2jorA5 ALA 30 H 0.01 0.26 0.17 -0.55 8.40 8.30 2jorA5 ALA 30 HA 0.01 0.07 0.31 -0.75 4.34 3.98 2jorA5 ALA 30 HB3 0.01 0.02 0.10 -0.04 1.41 1.51 2jorA5 ASP 31 H 0.01 -0.07 -1.10 -0.55 8.40 6.69 2jorA5 ASP 31 HA 0.01 0.09 0.39 -0.75 4.63 4.36 2jorA5 ASP 31 HB2 0.01 -0.02 0.03 -0.04 2.71 2.69 2jorA5 ASP 31 HB3 0.01 0.03 0.11 -0.04 2.70 2.81 2jorA5 GLY 32 H 0.01 0.24 -0.70 -0.55 8.43 7.43 2jorA5 GLY 32 HA2 0.01 -0.02 0.25 -0.51 4.01 3.73 2jorA5 GLY 32 HA3 0.00 0.13 0.69 -0.51 4.01 4.33 2jorA5 ARG 33 H 0.01 0.21 -0.02 -0.55 8.46 8.10 2jorA5 ARG 33 HA 0.01 0.18 0.82 -0.75 4.34 4.59 2jorA5 ARG 33 HB2 0.01 -0.02 0.04 -0.04 1.90 1.89 2jorA5 ARG 33 HB3 0.01 0.08 -0.19 -0.04 1.80 1.66 2jorA5 ARG 33 HG2 0.01 0.04 -0.10 -0.04 1.67 1.57 2jorA5 ARG 33 HG3 0.01 -0.08 0.02 -0.04 1.67 1.57 2jorA5 ARG 33 HD2 0.01 0.00 -0.47 -0.04 3.22 2.73 2jorA5 ARG 33 HD3 0.01 0.02 -0.11 -0.04 3.22 3.10 2jorA5 THR 34 H 0.01 0.26 0.18 -0.55 8.28 8.18 2jorA5 THR 34 HA 0.01 0.13 0.80 -0.75 4.39 4.58 2jorA5 THR 34 HB 0.01 -0.02 -0.16 -0.04 4.32 4.11 2jorA5 THR 34 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.05 2jorA5 GLU 35 H 0.02 0.34 0.30 -0.55 8.60 8.72 2jorA5 GLU 35 HA 0.01 0.18 0.90 -0.75 4.29 4.62 2jorA5 GLU 35 HB2 0.02 -0.02 0.12 -0.04 2.09 2.16 2jorA5 GLU 35 HB3 0.01 0.02 0.06 -0.04 1.99 2.04 2jorA5 GLU 35 HG2 0.01 -0.08 -0.12 -0.04 2.34 2.11 2jorA5 GLU 35 HG3 0.01 0.02 -0.02 -0.04 2.34 2.31 2jorA5 THR 36 H 0.00 0.22 0.13 -0.55 8.28 8.08 2jorA5 THR 36 HA 0.01 0.20 1.02 -0.75 4.39 4.87 2jorA5 THR 36 HB -0.01 -0.00 0.12 -0.04 4.32 4.38 2jorA5 THR 36 HG23 -0.02 -0.01 -0.22 -0.04 1.22 0.93 2jorA5 THR 37 H 0.01 0.77 0.28 -0.55 8.28 8.78 2jorA5 THR 37 HA -0.01 0.13 0.85 -0.75 4.39 4.61 2jorA5 THR 37 HB 0.01 -0.11 0.21 -0.04 4.32 4.39 2jorA5 THR 37 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.16 2jorA5 LYS 38 H -0.03 0.25 0.23 -0.55 8.42 8.32 2jorA5 LYS 38 HA -0.05 0.22 0.99 -0.75 4.32 4.72 2jorA5 LYS 38 HB2 -0.04 -0.05 -0.00 -0.04 1.87 1.74 2jorA5 LYS 38 HB3 -0.04 -0.00 -0.16 -0.04 1.79 1.55 2jorA5 LYS 38 HG2 -0.03 0.07 0.06 -0.04 1.46 1.51 2jorA5 LYS 38 HG3 -0.03 0.00 -0.01 -0.04 1.46 1.38 2jorA5 LYS 38 HD2 -0.03 -0.02 -0.05 -0.04 1.69 1.55 2jorA5 LYS 38 HD3 -0.02 0.00 -0.06 -0.04 1.68 1.56 2jorA5 LYS 38 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2jorA5 LYS 38 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 2jorA5 GLU 39 H -0.07 0.20 0.02 -0.55 8.60 8.20 2jorA5 GLU 39 HA -0.06 0.08 0.54 -0.75 4.29 4.10 2jorA5 GLU 39 HB2 -0.08 0.11 -0.22 -0.04 2.09 1.86 2jorA5 GLU 39 HB3 -0.12 -0.07 0.16 -0.04 1.99 1.93 2jorA5 GLU 39 HG2 -0.11 -0.03 -0.02 -0.04 2.34 2.14 2jorA5 GLU 39 HG3 -0.10 -0.02 -0.14 -0.04 2.34 2.05 2jorA5 VAL 40 H -0.06 0.18 0.09 -0.55 8.24 7.89 2jorA5 VAL 40 HA -0.10 0.18 0.93 -0.75 4.13 4.39 2jorA5 VAL 40 HB -0.04 0.01 0.15 -0.04 2.12 2.20 2jorA5 VAL 40 HG13 -0.05 0.00 -0.09 -0.04 0.97 0.80 2jorA5 VAL 40 HG23 -0.05 -0.00 -0.06 -0.04 0.95 0.80 2jorA5 VAL 41 H -0.12 0.57 0.26 -0.55 8.24 8.40 2jorA5 VAL 41 HA -0.06 0.14 0.86 -0.75 4.13 4.32 2jorA5 VAL 41 HB -0.07 -0.03 -0.05 -0.04 2.12 1.93 2jorA5 VAL 41 HG13 -0.07 0.01 -0.28 -0.04 0.97 0.58 2jorA5 VAL 41 HG23 -0.13 -0.00 0.17 -0.04 0.95 0.95 2jorA5 LYS 42 H -0.04 0.23 0.08 -0.55 8.42 8.13 2jorA5 LYS 42 HA -0.07 0.17 0.95 -0.75 4.32 4.61 2jorA5 LYS 42 HB2 -0.02 0.01 0.02 -0.04 1.87 1.84 2jorA5 LYS 42 HB3 -0.01 0.06 -0.06 -0.04 1.79 1.74 2jorA5 LYS 42 HG2 -0.10 -0.01 -0.02 -0.04 1.46 1.29 2jorA5 LYS 42 HG3 -0.07 -0.09 -0.35 -0.04 1.46 0.91 2jorA5 LYS 42 HD2 -0.00 0.00 -0.07 -0.04 1.69 1.58 2jorA5 LYS 42 HD3 0.02 0.03 -0.04 -0.04 1.68 1.65 2jorA5 LYS 42 HE2 -0.06 0.05 -0.07 -0.04 2.99 2.87 2jorA5 LYS 42 HE3 -0.03 -0.04 -0.10 -0.04 2.99 2.78 2jorA5 SER 43 H -0.03 0.31 0.01 -0.55 8.46 8.20 2jorA5 SER 43 HA -0.01 -0.08 0.09 -0.75 4.49 3.73 2jorA5 SER 43 HB2 -0.00 0.33 0.05 -0.04 3.95 4.29 2jorA5 SER 43 HB3 0.01 0.08 0.18 -0.04 3.93 4.16 2jorA5 GLU 44 H -0.01 0.11 0.19 -0.55 8.60 8.34 2jorA5 GLU 44 HA -0.00 0.13 0.53 -0.75 4.29 4.19 2jorA5 GLU 44 HB2 -0.01 -0.05 0.10 -0.04 2.09 2.09 2jorA5 GLU 44 HB3 -0.00 0.01 0.15 -0.04 1.99 2.10 2jorA5 GLU 44 HG2 -0.01 -0.01 0.07 -0.04 2.34 2.35 2jorA5 GLU 44 HG3 -0.01 0.21 0.12 -0.04 2.34 2.62 2jorA5 ASP 45 H -0.00 -0.12 -0.65 -0.55 8.40 7.08 2jorA5 ASP 45 HA 0.00 0.14 0.36 -0.75 4.63 4.38 2jorA5 ASP 45 HB2 -0.00 -0.10 -0.13 -0.04 2.71 2.44 2jorA5 ASP 45 HB3 0.00 0.01 0.16 -0.04 2.70 2.83 2jorA5 GLY 46 H 0.01 0.22 -0.22 -0.55 8.43 7.89 2jorA5 GLY 46 HA2 0.01 0.17 0.48 -0.51 4.01 4.16 2jorA5 GLY 46 HA3 0.01 -0.05 0.33 -0.51 4.01 3.79 2jorA5 SER 47 H 0.01 0.07 0.14 -0.55 8.46 8.13 2jorA5 SER 47 HA 0.04 -0.05 0.44 -0.75 4.49 4.17 2jorA5 SER 47 HB2 0.03 -0.03 -0.05 -0.04 3.95 3.87 2jorA5 SER 47 HB3 0.03 0.23 0.05 -0.04 3.93 4.19 2jorA5 ASP 48 H 0.02 0.04 -0.20 -0.55 8.40 7.71 2jorA5 ASP 48 HA 0.03 0.45 0.79 -0.75 4.63 5.15 2jorA5 ASP 48 HB2 0.02 0.15 -0.21 -0.04 2.71 2.63 2jorA5 ASP 48 HB3 0.02 -0.12 0.09 -0.04 2.70 2.65 2jorA5 CYS 49 H 0.04 0.19 0.09 -0.55 8.50 8.28 2jorA5 CYS 49 HA 0.03 0.15 0.83 -0.75 4.58 4.83 2jorA5 CYS 49 HB2 0.02 -0.01 -0.03 -0.04 2.97 2.91 2jorA5 CYS 49 HB3 0.02 0.01 -0.22 -0.04 2.97 2.74 2jorA5 GLY 50 H 0.04 0.11 0.09 -0.55 8.43 8.12 2jorA5 GLY 50 HA2 0.05 0.12 0.30 -0.51 4.01 3.97 2jorA5 GLY 50 HA3 0.06 0.10 0.67 -0.51 4.01 4.33 2jorA5 ASP 51 H 0.06 0.12 -0.00 -0.55 8.40 8.03 2jorA5 ASP 51 HA 0.04 0.09 0.36 -0.75 4.63 4.37 2jorA5 ASP 51 HB2 0.04 0.01 0.13 -0.04 2.71 2.85 2jorA5 ASP 51 HB3 0.05 0.02 0.04 -0.04 2.70 2.77 2jorA5 ALA 52 H 0.06 0.02 -1.37 -0.55 8.40 6.56 2jorA5 ALA 52 HA 0.04 0.06 0.37 -0.75 4.34 4.05 2jorA5 ALA 52 HB3 0.05 0.02 -0.01 -0.04 1.41 1.43 2jorA5 ASP 53 H 0.09 0.38 0.24 -0.55 8.40 8.57 2jorA5 ASP 53 HA 0.07 0.12 0.47 -0.75 4.63 4.54 2jorA5 ASP 53 HB2 0.10 -0.25 0.14 -0.04 2.71 2.66 2jorA5 ASP 53 HB3 0.06 0.03 -0.07 -0.04 2.70 2.68 2jorA5 PHE 54 H 0.11 0.01 0.26 -0.55 8.34 8.17 2jorA5 PHE 54 HA -0.06 -0.03 0.49 -0.75 4.62 4.27 2jorA5 PHE 54 HB2 -0.04 0.00 -0.31 -0.04 3.15 2.77 2jorA5 PHE 54 HB3 -0.04 0.08 0.35 -0.04 3.06 3.40 2jorA5 PHE 54 HD2 -0.26 -0.06 0.10 -0.04 7.28 7.01 2jorA5 PHE 54 HE2 -0.84 -0.04 0.01 -0.04 7.38 6.47 2jorA5 PHE 54 HZ -0.15 -0.00 0.01 -0.04 7.32 7.13 2jorA5 ASP 55 H -0.45 0.12 0.20 -0.55 8.40 7.71 2jorA5 ASP 55 HA 0.08 -0.30 0.36 -0.75 4.63 4.01 2jorA5 ASP 55 HB2 0.08 0.09 0.10 -0.04 2.71 2.94 2jorA5 ASP 55 HB3 0.07 0.16 0.15 -0.04 2.70 3.05 2jorA5 TRP 56 H -0.18 -0.13 0.17 -0.55 7.97 7.28 2jorA5 TRP 56 HA -0.11 -0.18 0.44 -0.75 4.62 4.02 2jorA5 TRP 56 HB2 -0.30 0.38 -0.18 -0.04 3.23 3.08 2jorA5 TRP 56 HB3 -0.36 0.01 0.04 -0.04 3.23 2.87 2jorA5 TRP 56 HD1 -0.12 0.05 -0.10 -0.04 7.22 7.02 2jorA5 TRP 56 HE1 -0.02 0.04 -0.01 -0.04 10.20 10.18 2jorA5 TRP 56 HE3 -0.32 0.06 -0.04 -0.04 7.59 7.25 2jorA5 TRP 56 HZ2 0.03 0.04 0.00 -0.04 7.44 7.47 2jorA5 TRP 56 HZ3 0.12 -0.00 -0.00 -0.04 7.13 7.20 2jorA5 TRP 56 HH2 0.06 0.03 0.01 -0.04 7.19 7.25 2jorA5 HIS 57 H 0.15 0.02 -0.03 -0.55 8.41 8.01 2jorA5 HIS 57 HA 0.08 0.06 0.28 -0.75 4.63 4.29 2jorA5 HIS 57 HB2 0.37 -0.04 0.13 -0.04 3.26 3.68 2jorA5 HIS 57 HB3 0.30 0.09 0.04 -0.04 3.20 3.59 2jorA5 HIS 57 HD2 0.23 -0.12 -0.33 -0.04 6.97 6.70 2jorA5 HIS 57 HE1 0.22 -0.08 -0.14 -0.04 7.75 7.71 2jorA5 HIS 58 H 0.66 0.01 -0.02 -0.55 8.41 8.52 2jorA5 HIS 58 HA -0.01 0.21 0.74 -0.75 4.63 4.81 2jorA5 HIS 58 HB2 0.13 -0.13 0.15 -0.04 3.26 3.37 2jorA5 HIS 58 HB3 0.05 0.03 0.01 -0.04 3.20 3.25 2jorA5 HIS 58 HD2 0.06 -0.01 -0.04 -0.04 6.97 6.93 2jorA5 HIS 58 HE1 0.31 -0.02 -0.07 -0.04 7.75 7.93 2jorA5 THR 59 H 0.31 0.21 0.12 -0.55 8.28 8.38 2jorA5 THR 59 HA -0.08 0.09 0.60 -0.75 4.39 4.25 2jorA5 THR 59 HB -0.02 -0.04 -0.10 -0.04 4.32 4.13 2jorA5 THR 59 HG23 -0.30 0.03 -0.12 -0.04 1.22 0.78 2jorA5 PHE 60 H -1.12 0.17 0.10 -0.55 8.34 6.93 2jorA5 PHE 60 HA 0.05 0.16 0.62 -0.75 4.62 4.69 2jorA5 PHE 60 HB2 0.02 0.17 -0.42 -0.04 3.15 2.88 2jorA5 PHE 60 HB3 0.01 -0.18 -0.05 -0.04 3.06 2.80 2jorA5 PHE 60 HD2 0.08 -0.07 -0.39 -0.04 7.28 6.86 2jorA5 PHE 60 HE2 0.12 0.04 0.01 -0.04 7.38 7.50 2jorA5 PHE 60 HZ 0.08 -0.01 0.12 -0.04 7.32 7.46 2jorA5 PRO 61 HA 0.04 0.07 0.38 -0.51 4.44 4.43 2jorA5 PRO 61 HB2 0.06 0.04 0.23 -0.04 2.28 2.56 2jorA5 PRO 61 HB3 0.04 0.04 0.13 -0.04 2.02 2.19 2jorA5 PRO 61 HG2 0.07 0.10 0.20 -0.04 2.03 2.36 2jorA5 PRO 61 HG3 0.05 0.04 0.14 -0.04 2.03 2.22 2jorA5 PRO 61 HD2 0.18 0.07 0.16 -0.04 3.68 4.05 2jorA5 PRO 61 HD3 0.11 0.16 0.23 -0.04 3.65 4.10 2jorA5 SER 62 H 0.04 0.29 0.26 -0.55 8.46 8.50 2jorA5 SER 62 HA 0.10 0.05 0.48 -0.75 4.49 4.36 2jorA5 SER 62 HB2 0.08 0.16 0.21 -0.04 3.95 4.36 2jorA5 SER 62 HB3 0.07 -0.10 0.11 -0.04 3.93 3.96 2jorA5 ARG 63 H 0.18 1.05 -0.33 -0.55 8.46 8.81 2jorA5 ARG 63 HA 0.08 0.08 0.69 -0.75 4.34 4.44 2jorA5 ARG 63 HB2 0.05 0.01 0.07 -0.04 1.90 1.99 2jorA5 ARG 63 HB3 -0.00 -0.03 0.03 -0.04 1.80 1.76 2jorA5 ARG 63 HG2 0.06 0.08 0.09 -0.04 1.67 1.86 2jorA5 ARG 63 HG3 0.08 -0.07 -0.47 -0.04 1.67 1.17 2jorA5 ARG 63 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 2jorA5 ARG 63 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 2jorA5 GLY 64 H -0.36 0.30 0.17 -0.55 8.43 8.00 2jorA5 GLY 64 HA2 -0.07 0.11 0.32 -0.51 4.01 3.85 2jorA5 GLY 64 HA3 -0.01 0.01 0.45 -0.51 4.01 3.95 2jorA5 ASN 65 H -0.09 0.18 0.03 -0.55 8.53 8.11 2jorA5 ASN 65 HA -0.21 0.11 0.61 -0.75 4.76 4.51 2jorA5 ASN 65 HB2 -0.08 0.03 0.14 -0.04 2.88 2.93 2jorA5 ASN 65 HB3 -0.12 0.09 -0.11 -0.04 2.79 2.62 2jorA5 ASN 65 HD21 -0.05 0.01 -0.00 -0.04 7.03 6.95 2jorA5 ASN 65 HD22 -0.05 0.03 0.04 -0.04 7.74 7.72 2jorA5 LEU 66 H -0.07 0.07 -0.00 -0.55 8.37 7.82 2jorA5 LEU 66 HA -0.16 0.10 0.43 -0.75 4.35 3.96 2jorA5 LEU 66 HB2 -0.18 -0.05 0.06 -0.04 1.64 1.44 2jorA5 LEU 66 HB3 -1.51 -0.07 0.01 -0.04 1.64 0.02 2jorA5 LEU 66 HG -0.13 -0.14 -0.02 -0.04 1.64 1.31 2jorA5 LEU 66 HD13 -0.12 0.05 -0.06 -0.04 0.93 0.76 2jorA5 LEU 66 HD23 -0.05 0.01 0.03 -0.04 0.89 0.84 2jorA5 ASP 67 H -0.12 -0.07 -0.14 -0.55 8.40 7.52 2jorA5 ASP 67 HA 0.09 -0.07 0.33 -0.75 4.63 4.23 2jorA5 ASP 67 HB2 -0.02 -0.04 -0.27 -0.04 2.71 2.35 2jorA5 ASP 67 HB3 -0.02 0.31 0.06 -0.04 2.70 3.01 2jorA5 ASP 68 H -0.59 0.08 0.13 -0.55 8.40 7.48 2jorA5 ASP 68 HA -0.37 -0.23 0.42 -0.75 4.63 3.70 2jorA5 ASP 68 HB2 -1.09 -0.09 0.08 -0.04 2.71 1.57 2jorA5 ASP 68 HB3 -1.73 0.03 0.17 -0.04 2.70 1.13 2jorA5 PHE 69 H -0.14 -0.28 0.22 -0.55 8.34 7.59 2jorA5 PHE 69 HA 0.06 0.18 0.53 -0.75 4.62 4.63 2jorA5 PHE 69 HB2 -0.07 0.35 -0.12 -0.04 3.15 3.27 2jorA5 PHE 69 HB3 -0.14 -0.15 0.01 -0.04 3.06 2.73 2jorA5 PHE 69 HD2 -0.28 0.01 -0.08 -0.04 7.28 6.89 2jorA5 PHE 69 HE2 -0.12 -0.01 -0.01 -0.04 7.38 7.21 2jorA5 PHE 69 HZ -0.07 -0.01 0.00 -0.04 7.32 7.21 2jorA5 PHE 70 H 0.31 -0.07 0.17 -0.55 8.34 8.20 2jorA5 PHE 70 HA 0.11 0.19 0.42 -0.75 4.62 4.58 2jorA5 PHE 70 HB2 0.08 -0.23 0.17 -0.04 3.15 3.14 2jorA5 PHE 70 HB3 0.21 0.05 0.07 -0.04 3.06 3.34 2jorA5 PHE 70 HD2 0.17 -0.07 -0.02 -0.04 7.28 7.32 2jorA5 PHE 70 HE2 0.21 -0.00 -0.02 -0.04 7.38 7.53 2jorA5 PHE 70 HZ 0.29 0.03 -0.02 -0.04 7.32 7.57 2jorA5 HIS 71 H -0.12 -0.12 0.01 -0.55 8.41 7.64 2jorA5 HIS 71 HA 0.04 0.01 0.24 -0.75 4.63 4.17 2jorA5 HIS 71 HB2 -0.09 0.35 -0.27 -0.04 3.26 3.20 2jorA5 HIS 71 HB3 -0.03 -0.04 0.15 -0.04 3.20 3.24 2jorA5 HIS 71 HD2 -0.24 0.25 -0.28 -0.04 6.97 6.66 2jorA5 HIS 71 HE1 -0.15 0.02 -0.05 -0.04 7.75 7.52 2jorA5 ARG 72 H 0.23 -0.10 -0.65 -0.55 8.46 7.39 2jorA5 ARG 72 HA 0.12 0.11 0.41 -0.75 4.34 4.22 2jorA5 ARG 72 HB2 0.22 0.08 0.14 -0.04 1.90 2.30 2jorA5 ARG 72 HB3 0.13 0.02 0.16 -0.04 1.80 2.07 2jorA5 ARG 72 HG2 0.29 -0.01 -0.10 -0.04 1.67 1.81 2jorA5 ARG 72 HG3 0.31 -0.03 0.04 -0.04 1.67 1.95 2jorA5 ARG 72 HD2 0.11 0.00 0.02 -0.04 3.22 3.32 2jorA5 ARG 72 HD3 0.10 0.03 0.01 -0.04 3.22 3.32 2jorA5 ASP 73 H 0.12 0.93 -0.13 -0.55 8.40 8.76 2jorA5 ASP 73 HA 0.08 -0.07 0.63 -0.75 4.63 4.51 2jorA5 ASP 73 HB2 0.11 -0.09 -0.22 -0.04 2.71 2.47 2jorA5 ASP 73 HB3 0.08 -0.04 0.10 -0.04 2.70 2.80 2jorA5 LYS 74 H 0.07 0.11 0.15 -0.55 8.42 8.21 2jorA5 LYS 74 HA 0.07 0.05 0.42 -0.75 4.32 4.11 2jorA5 LYS 74 HB2 0.04 0.04 0.19 -0.04 1.87 2.11 2jorA5 LYS 74 HB3 0.05 -0.02 0.06 -0.04 1.79 1.84 2jorA5 LYS 74 HG2 0.06 0.07 0.03 -0.04 1.46 1.57 2jorA5 LYS 74 HG3 0.05 -0.01 0.19 -0.04 1.46 1.64 2jorA5 LYS 74 HD2 0.02 0.00 0.06 -0.04 1.69 1.73 2jorA5 LYS 74 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 2jorA5 LYS 74 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 2jorA5 LYS 74 HE3 0.03 0.03 0.02 -0.04 2.99 3.03 2jorA5 ASP 75 H 0.09 0.23 0.27 -0.55 8.40 8.44 2jorA5 ASP 75 HA 0.08 0.12 0.47 -0.75 4.63 4.54 2jorA5 ASP 75 HB2 0.07 0.24 -0.20 -0.04 2.71 2.79 2jorA5 ASP 75 HB3 0.09 -0.04 -0.02 -0.04 2.70 2.69 2jorA5 ASP 76 H 0.11 0.17 0.06 -0.55 8.40 8.19 2jorA5 ASP 76 HA 0.33 0.10 0.57 -0.75 4.63 4.87 2jorA5 ASP 76 HB2 0.13 0.05 0.19 -0.04 2.71 3.03 2jorA5 ASP 76 HB3 0.11 0.13 -0.09 -0.04 2.70 2.81 2jorA5 PHE 77 H 0.10 0.16 0.07 -0.55 8.34 8.12 2jorA5 PHE 77 HA -0.05 0.12 0.39 -0.75 4.62 4.33 2jorA5 PHE 77 HB2 -0.11 0.00 0.13 -0.04 3.15 3.13 2jorA5 PHE 77 HB3 -0.32 0.02 0.04 -0.04 3.06 2.76 2jorA5 PHE 77 HD2 -0.14 -0.00 -0.03 -0.04 7.28 7.07 2jorA5 PHE 77 HE2 -0.05 0.00 0.04 -0.04 7.38 7.33 2jorA5 PHE 77 HZ -0.03 -0.00 0.05 -0.04 7.32 7.29 2jorA5 PHE 78 H 0.10 -0.07 -0.86 -0.55 8.34 6.95 2jorA5 PHE 78 HA 0.03 0.01 0.37 -0.75 4.62 4.29 2jorA5 PHE 78 HB2 0.01 0.04 0.13 -0.04 3.15 3.28 2jorA5 PHE 78 HB3 0.01 0.02 0.05 -0.04 3.06 3.09 2jorA5 PHE 78 HD2 0.05 -0.00 -0.00 -0.04 7.28 7.28 2jorA5 PHE 78 HE2 0.05 0.02 -0.02 -0.04 7.38 7.39 2jorA5 PHE 78 HZ 0.05 0.02 -0.02 -0.04 7.32 7.32 2jorA5 THR 79 H -0.20 0.28 0.27 -0.55 8.28 8.09 2jorA5 THR 79 HA -0.12 0.10 0.18 -0.75 4.39 3.80 2jorA5 THR 79 HB -0.12 -0.01 0.08 -0.04 4.32 4.24 2jorA5 THR 79 HG23 -0.46 0.05 0.09 -0.04 1.22 0.86