============================================================================= 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 4.630 -3.038 10.062 -99.200 -91.000 PHE 54 1.000 -8.733 4.288 3.779 -99.200 -91.000 TRP 56 1.040 -3.359 1.962 -6.675 -99.200 -91.000 TRP6 56 1.020 -5.397 1.824 -7.929 -99.200 -91.000 HIS 57 0.900 0.173 -0.433 0.320 -99.200 -91.000 HIS 58 0.900 2.821 -0.028 -7.766 -99.200 -91.000 PHE 60 1.000 6.459 2.684 -10.397 -99.200 -91.000 PHE 69 1.000 -3.770 11.507 -6.655 -99.200 -91.000 PHE 70 1.000 -0.883 10.649 -0.597 -99.200 -91.000 HIS 71 0.900 -7.114 9.153 -5.127 -99.200 -91.000 PHE 77 1.000 -12.197 19.393 -9.359 -99.200 -91.000 PHE 78 1.000 -18.511 23.281 -4.928 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jorA17 MET 1 HA 0.01 -0.02 0.16 -0.75 4.52 3.91 2jorA17 MET 1 HB2 0.01 -0.01 -0.02 -0.04 2.15 2.08 2jorA17 MET 1 HB3 0.01 -0.01 0.05 -0.04 2.03 2.03 2jorA17 MET 1 HG2 0.01 -0.03 0.07 -0.04 2.63 2.64 2jorA17 MET 1 HG3 0.01 0.01 -0.11 -0.04 2.56 2.43 2jorA17 MET 1 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 2jorA17 ILE 2 H 0.00 0.18 0.09 -0.55 8.25 7.97 2jorA17 ILE 2 HA 0.00 0.04 0.50 -0.75 4.18 3.98 2jorA17 ILE 2 HB 0.00 0.01 0.10 -0.04 1.89 1.96 2jorA17 ILE 2 HG12 0.00 -0.02 -0.36 -0.04 1.49 1.07 2jorA17 ILE 2 HG13 0.00 -0.02 0.00 -0.04 1.21 1.16 2jorA17 ILE 2 HG23 0.00 -0.01 0.06 -0.04 0.93 0.94 2jorA17 ILE 2 HD13 0.00 0.01 -0.03 -0.04 0.88 0.81 2jorA17 ASP 3 H 0.00 0.14 0.11 -0.55 8.40 8.10 2jorA17 ASP 3 HA -0.00 0.14 0.42 -0.75 4.63 4.43 2jorA17 ASP 3 HB2 -0.00 -0.01 0.17 -0.04 2.71 2.83 2jorA17 ASP 3 HB3 -0.00 -0.02 0.08 -0.04 2.70 2.72 2jorA17 ASN 4 H -0.00 0.74 -0.12 -0.55 8.53 8.60 2jorA17 ASN 4 HA -0.00 0.03 0.35 -0.75 4.76 4.39 2jorA17 ASN 4 HB2 -0.01 -0.02 0.04 -0.04 2.88 2.86 2jorA17 ASN 4 HB3 -0.00 -0.04 0.04 -0.04 2.79 2.75 2jorA17 ASN 4 HD21 -0.01 -0.04 0.01 -0.04 7.03 6.95 2jorA17 ASN 4 HD22 -0.01 0.00 0.00 -0.04 7.74 7.70 2jorA17 GLU 5 H -0.01 0.13 -0.33 -0.55 8.60 7.85 2jorA17 GLU 5 HA -0.01 0.03 0.43 -0.75 4.29 4.00 2jorA17 GLU 5 HB2 -0.01 0.13 -0.27 -0.04 2.09 1.90 2jorA17 GLU 5 HB3 -0.01 -0.04 -0.11 -0.04 1.99 1.79 2jorA17 GLU 5 HG2 -0.01 -0.04 -0.02 -0.04 2.34 2.23 2jorA17 GLU 5 HG3 -0.01 0.13 -0.01 -0.04 2.34 2.40 2jorA17 LYS 6 H -0.01 0.10 0.09 -0.55 8.42 8.04 2jorA17 LYS 6 HA -0.01 0.07 0.44 -0.75 4.32 4.07 2jorA17 LYS 6 HB2 -0.01 0.01 0.10 -0.04 1.87 1.93 2jorA17 LYS 6 HB3 -0.01 -0.01 0.05 -0.04 1.79 1.78 2jorA17 LYS 6 HG2 -0.01 0.00 -0.14 -0.04 1.46 1.27 2jorA17 LYS 6 HG3 -0.01 0.01 0.09 -0.04 1.46 1.51 2jorA17 LYS 6 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 2jorA17 LYS 6 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 2jorA17 LYS 6 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2jorA17 LYS 6 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 2jorA17 VAL 7 H -0.01 0.24 0.20 -0.55 8.24 8.11 2jorA17 VAL 7 HA -0.03 0.05 0.50 -0.75 4.13 3.90 2jorA17 VAL 7 HB -0.03 0.20 -0.26 -0.04 2.12 1.99 2jorA17 VAL 7 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.78 2jorA17 VAL 7 HG23 -0.06 -0.02 -0.13 -0.04 0.95 0.70 2jorA17 THR 8 H -0.04 -0.01 0.15 -0.55 8.28 7.82 2jorA17 THR 8 HA -0.02 0.17 0.70 -0.75 4.39 4.49 2jorA17 THR 8 HB -0.02 -0.00 -0.01 -0.04 4.32 4.25 2jorA17 THR 8 HG23 -0.01 -0.00 0.00 -0.04 1.22 1.18 2jorA17 SER 9 H -0.06 0.04 0.18 -0.55 8.46 8.07 2jorA17 SER 9 HA -0.11 0.04 0.54 -0.75 4.49 4.20 2jorA17 SER 9 HB2 -0.03 -0.00 -0.05 -0.04 3.95 3.83 2jorA17 SER 9 HB3 -0.03 -0.05 0.01 -0.04 3.93 3.83 2jorA17 GLY 10 H -0.29 -0.12 0.17 -0.55 8.43 7.65 2jorA17 GLY 10 HA2 -0.07 0.12 0.37 -0.51 4.01 3.92 2jorA17 GLY 10 HA3 -0.13 0.08 0.31 -0.51 4.01 3.76 2jorA17 HIS 11 H -0.21 -0.22 0.12 -0.55 8.41 7.57 2jorA17 HIS 11 HA 0.01 0.18 0.39 -0.75 4.63 4.46 2jorA17 HIS 11 HB2 0.00 -0.13 0.20 -0.04 3.26 3.30 2jorA17 HIS 11 HB3 0.01 0.08 -0.01 -0.04 3.20 3.24 2jorA17 HIS 11 HD2 0.02 0.07 -0.09 -0.04 6.97 6.93 2jorA17 HIS 11 HE1 0.01 0.05 -0.04 -0.04 7.75 7.72 2jorA17 THR 12 H 0.14 0.04 0.02 -0.55 8.28 7.94 2jorA17 THR 12 HA 0.04 0.01 0.33 -0.75 4.39 4.02 2jorA17 THR 12 HB 0.02 0.03 0.03 -0.04 4.32 4.36 2jorA17 THR 12 HG23 0.02 -0.03 -0.18 -0.04 1.22 0.98 2jorA17 THR 13 H 0.03 0.18 0.26 -0.55 8.28 8.20 2jorA17 THR 13 HA 0.02 0.01 0.53 -0.75 4.39 4.19 2jorA17 THR 13 HB 0.01 -0.07 0.11 -0.04 4.32 4.32 2jorA17 THR 13 HG23 0.02 0.01 0.17 -0.04 1.22 1.37 2jorA17 THR 14 H 0.03 0.32 -0.13 -0.55 8.28 7.96 2jorA17 THR 14 HA 0.08 0.11 0.35 -0.75 4.39 4.17 2jorA17 THR 14 HB 0.04 -0.05 0.12 -0.04 4.32 4.40 2jorA17 THR 14 HG23 0.04 0.02 -0.16 -0.04 1.22 1.07 2jorA17 THR 15 H 0.04 0.13 0.06 -0.55 8.28 7.96 2jorA17 THR 15 HA 0.04 0.19 0.78 -0.75 4.39 4.65 2jorA17 THR 15 HB 0.13 0.07 -0.09 -0.04 4.32 4.40 2jorA17 THR 15 HG23 0.17 0.01 -0.22 -0.04 1.22 1.14 2jorA17 ARG 16 H -0.01 0.32 0.10 -0.55 8.46 8.31 2jorA17 ARG 16 HA -0.04 0.10 0.58 -0.75 4.34 4.22 2jorA17 ARG 16 HB2 -0.04 -0.06 -0.07 -0.04 1.90 1.69 2jorA17 ARG 16 HB3 -0.03 0.09 -0.10 -0.04 1.80 1.72 2jorA17 ARG 16 HG2 -0.02 -0.06 -0.43 -0.04 1.67 1.12 2jorA17 ARG 16 HG3 -0.03 0.03 -0.14 -0.04 1.67 1.49 2jorA17 ARG 16 HD2 -0.02 0.02 -0.14 -0.04 3.22 3.04 2jorA17 ARG 16 HD3 -0.03 -0.02 -0.13 -0.04 3.22 3.00 2jorA17 ARG 17 H -0.05 0.04 0.06 -0.55 8.46 7.96 2jorA17 ARG 17 HA -0.05 -0.06 0.16 -0.75 4.34 3.64 2jorA17 ARG 17 HB2 -0.04 0.08 -0.32 -0.04 1.90 1.57 2jorA17 ARG 17 HB3 -0.04 -0.15 0.15 -0.04 1.80 1.72 2jorA17 ARG 17 HG2 -0.04 -0.01 -0.14 -0.04 1.67 1.44 2jorA17 ARG 17 HG3 -0.04 -0.01 -0.04 -0.04 1.67 1.55 2jorA17 ARG 17 HD2 -0.03 0.03 -0.00 -0.04 3.22 3.17 2jorA17 ARG 17 HD3 -0.03 0.03 -0.03 -0.04 3.22 3.15 2jorA17 SER 18 H -0.04 0.08 0.11 -0.55 8.46 8.06 2jorA17 SER 18 HA -0.05 -0.03 0.42 -0.75 4.49 4.07 2jorA17 SER 18 HB2 -0.12 -0.09 0.10 -0.04 3.95 3.79 2jorA17 SER 18 HB3 -0.09 0.02 -0.26 -0.04 3.93 3.57 2jorA17 CYS 19 H -0.04 0.80 -1.04 -0.55 8.50 7.68 2jorA17 CYS 19 HA -0.01 0.02 0.47 -0.75 4.58 4.31 2jorA17 CYS 19 HB2 0.09 0.05 -0.17 -0.04 2.97 2.89 2jorA17 CYS 19 HB3 0.07 0.23 -0.01 -0.04 2.97 3.23 2jorA17 SER 20 H -0.10 0.16 0.10 -0.55 8.46 8.07 2jorA17 SER 20 HA -0.17 -0.12 0.50 -0.75 4.49 3.94 2jorA17 SER 20 HB2 -0.57 0.03 0.07 -0.04 3.95 3.44 2jorA17 SER 20 HB3 -0.28 -0.07 0.14 -0.04 3.93 3.68 2jorA17 LYS 21 H -0.14 0.20 0.27 -0.55 8.42 8.19 2jorA17 LYS 21 HA -0.12 0.34 0.85 -0.75 4.32 4.63 2jorA17 LYS 21 HB2 -0.05 -0.12 -0.08 -0.04 1.87 1.58 2jorA17 LYS 21 HB3 -0.05 -0.04 -0.24 -0.04 1.79 1.42 2jorA17 LYS 21 HG2 0.01 0.11 -0.80 -0.04 1.46 0.74 2jorA17 LYS 21 HG3 0.06 -0.06 -0.24 -0.04 1.46 1.18 2jorA17 LYS 21 HD2 0.19 -0.13 -0.13 -0.04 1.69 1.59 2jorA17 LYS 21 HD3 0.11 0.30 -0.08 -0.04 1.68 1.97 2jorA17 LYS 21 HE2 0.30 0.37 -0.10 -0.04 2.99 3.52 2jorA17 LYS 21 HE3 0.29 -0.10 -0.12 -0.04 2.99 3.02 2jorA17 VAL 22 H -0.19 0.41 0.20 -0.55 8.24 8.12 2jorA17 VAL 22 HA -0.16 -0.05 0.89 -0.75 4.13 4.06 2jorA17 VAL 22 HB -0.08 0.17 0.18 -0.04 2.12 2.35 2jorA17 VAL 22 HG13 -0.11 -0.03 -0.05 -0.04 0.97 0.74 2jorA17 VAL 22 HG23 -0.02 -0.00 0.04 -0.04 0.95 0.93 2jorA17 ILE 23 H -0.19 0.19 -0.00 -0.55 8.25 7.70 2jorA17 ILE 23 HA -0.60 0.15 0.86 -0.75 4.18 3.83 2jorA17 ILE 23 HB -0.15 -0.05 0.11 -0.04 1.89 1.76 2jorA17 ILE 23 HG12 -0.11 -0.03 -0.04 -0.04 1.49 1.27 2jorA17 ILE 23 HG13 -0.38 0.04 -0.11 -0.04 1.21 0.72 2jorA17 ILE 23 HG23 -0.06 0.00 -0.14 -0.04 0.93 0.69 2jorA17 ILE 23 HD13 -0.25 0.07 -0.35 -0.04 0.88 0.31 2jorA17 THR 24 H -0.05 0.22 -0.00 -0.55 8.28 7.90 2jorA17 THR 24 HA -0.05 0.38 0.99 -0.75 4.39 4.95 2jorA17 THR 24 HB -0.14 -0.09 0.03 -0.04 4.32 4.08 2jorA17 THR 24 HG23 -0.08 0.00 -0.24 -0.04 1.22 0.86 2jorA17 LYS 25 H -0.02 0.51 0.10 -0.55 8.42 8.46 2jorA17 LYS 25 HA 0.01 0.15 0.89 -0.75 4.32 4.62 2jorA17 LYS 25 HB2 -0.00 -0.05 0.18 -0.04 1.87 1.95 2jorA17 LYS 25 HB3 0.01 0.03 0.00 -0.04 1.79 1.79 2jorA17 LYS 25 HG2 0.04 0.06 -0.19 -0.04 1.46 1.34 2jorA17 LYS 25 HG3 0.00 0.01 -0.28 -0.04 1.46 1.15 2jorA17 LYS 25 HD2 -0.03 -0.00 -0.04 -0.04 1.69 1.57 2jorA17 LYS 25 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 2jorA17 LYS 25 HE2 -0.07 -0.01 -0.06 -0.04 2.99 2.81 2jorA17 LYS 25 HE3 0.04 0.01 -0.08 -0.04 2.99 2.92 2jorA17 THR 26 H 0.01 0.22 0.06 -0.55 8.28 8.03 2jorA17 THR 26 HA 0.01 0.22 0.96 -0.75 4.39 4.83 2jorA17 THR 26 HB 0.03 -0.01 -0.17 -0.04 4.32 4.13 2jorA17 THR 26 HG23 -0.00 0.03 -0.39 -0.04 1.22 0.81 2jorA17 VAL 27 H 0.01 0.58 0.18 -0.55 8.24 8.46 2jorA17 VAL 27 HA 0.02 0.10 0.88 -0.75 4.13 4.37 2jorA17 VAL 27 HB 0.01 0.00 0.14 -0.04 2.12 2.23 2jorA17 VAL 27 HG13 0.02 0.00 -0.13 -0.04 0.97 0.82 2jorA17 VAL 27 HG23 0.02 0.00 -0.32 -0.04 0.95 0.62 2jorA17 THR 28 H 0.02 0.13 0.06 -0.55 8.28 7.95 2jorA17 THR 28 HA 0.01 0.16 0.84 -0.75 4.39 4.65 2jorA17 THR 28 HB 0.02 -0.04 0.08 -0.04 4.32 4.34 2jorA17 THR 28 HG23 0.01 0.07 -0.17 -0.04 1.22 1.09 2jorA17 ASN 29 H 0.01 0.44 0.20 -0.55 8.53 8.63 2jorA17 ASN 29 HA 0.01 0.15 0.72 -0.75 4.76 4.89 2jorA17 ASN 29 HB2 0.01 0.10 0.05 -0.04 2.88 3.00 2jorA17 ASN 29 HB3 0.01 -0.11 0.19 -0.04 2.79 2.84 2jorA17 ASN 29 HD21 0.01 0.05 0.01 -0.04 7.03 7.05 2jorA17 ASN 29 HD22 0.01 0.04 0.01 -0.04 7.74 7.76 2jorA17 ALA 30 H 0.01 0.23 0.18 -0.55 8.40 8.27 2jorA17 ALA 30 HA 0.01 0.09 0.29 -0.75 4.34 3.98 2jorA17 ALA 30 HB3 0.01 0.02 0.10 -0.04 1.41 1.49 2jorA17 ASP 31 H 0.01 -0.09 -0.87 -0.55 8.40 6.90 2jorA17 ASP 31 HA 0.01 0.11 0.47 -0.75 4.63 4.46 2jorA17 ASP 31 HB2 0.01 -0.01 0.04 -0.04 2.71 2.70 2jorA17 ASP 31 HB3 0.01 -0.08 0.01 -0.04 2.70 2.60 2jorA17 GLY 32 H 0.01 0.79 -0.08 -0.55 8.43 8.60 2jorA17 GLY 32 HA2 0.01 0.01 0.23 -0.51 4.01 3.74 2jorA17 GLY 32 HA3 0.01 0.16 0.80 -0.51 4.01 4.47 2jorA17 ARG 33 H 0.01 0.03 0.13 -0.55 8.46 8.07 2jorA17 ARG 33 HA 0.01 0.21 0.76 -0.75 4.34 4.57 2jorA17 ARG 33 HB2 0.01 -0.09 0.10 -0.04 1.90 1.88 2jorA17 ARG 33 HB3 0.01 0.01 0.02 -0.04 1.80 1.80 2jorA17 ARG 33 HG2 0.01 0.03 0.01 -0.04 1.67 1.68 2jorA17 ARG 33 HG3 0.01 0.05 -0.19 -0.04 1.67 1.50 2jorA17 ARG 33 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.10 2jorA17 ARG 33 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.16 2jorA17 THR 34 H 0.01 0.21 0.13 -0.55 8.28 8.08 2jorA17 THR 34 HA 0.01 0.10 0.80 -0.75 4.39 4.55 2jorA17 THR 34 HB 0.02 0.01 -0.06 -0.04 4.32 4.25 2jorA17 THR 34 HG23 0.01 0.05 -0.34 -0.04 1.22 0.90 2jorA17 GLU 35 H 0.01 0.43 0.14 -0.55 8.60 8.63 2jorA17 GLU 35 HA 0.01 0.16 0.92 -0.75 4.29 4.63 2jorA17 GLU 35 HB2 0.01 0.03 0.17 -0.04 2.09 2.25 2jorA17 GLU 35 HB3 0.00 0.02 0.02 -0.04 1.99 1.99 2jorA17 GLU 35 HG2 0.01 0.07 -0.08 -0.04 2.34 2.29 2jorA17 GLU 35 HG3 0.01 -0.11 -0.24 -0.04 2.34 1.96 2jorA17 THR 36 H 0.00 0.24 0.12 -0.55 8.28 8.10 2jorA17 THR 36 HA 0.00 0.33 1.03 -0.75 4.39 5.00 2jorA17 THR 36 HB -0.00 0.00 -0.13 -0.04 4.32 4.15 2jorA17 THR 36 HG23 0.01 -0.02 -0.31 -0.04 1.22 0.86 2jorA17 THR 37 H -0.01 0.53 0.20 -0.55 8.28 8.45 2jorA17 THR 37 HA -0.02 0.14 0.87 -0.75 4.39 4.62 2jorA17 THR 37 HB -0.03 0.05 0.06 -0.04 4.32 4.36 2jorA17 THR 37 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 2jorA17 LYS 38 H -0.02 0.20 0.15 -0.55 8.42 8.19 2jorA17 LYS 38 HA -0.04 0.12 0.85 -0.75 4.32 4.50 2jorA17 LYS 38 HB2 -0.02 0.00 0.05 -0.04 1.87 1.86 2jorA17 LYS 38 HB3 -0.02 0.01 -0.01 -0.04 1.79 1.72 2jorA17 LYS 38 HG2 -0.01 0.02 -0.09 -0.04 1.46 1.33 2jorA17 LYS 38 HG3 -0.02 -0.08 -0.35 -0.04 1.46 0.96 2jorA17 LYS 38 HD2 -0.00 -0.01 -0.10 -0.04 1.69 1.54 2jorA17 LYS 38 HD3 -0.01 0.05 0.01 -0.04 1.68 1.69 2jorA17 LYS 38 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 2jorA17 LYS 38 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 2jorA17 GLU 39 H -0.06 0.23 0.15 -0.55 8.60 8.37 2jorA17 GLU 39 HA -0.05 0.12 0.67 -0.75 4.29 4.28 2jorA17 GLU 39 HB2 -0.08 0.20 -0.10 -0.04 2.09 2.08 2jorA17 GLU 39 HB3 -0.09 -0.13 0.02 -0.04 1.99 1.74 2jorA17 GLU 39 HG2 -0.05 -0.06 0.10 -0.04 2.34 2.28 2jorA17 GLU 39 HG3 -0.05 0.14 0.12 -0.04 2.34 2.51 2jorA17 VAL 40 H -0.05 0.22 0.13 -0.55 8.24 7.99 2jorA17 VAL 40 HA -0.07 0.11 0.92 -0.75 4.13 4.34 2jorA17 VAL 40 HB -0.04 0.01 -0.04 -0.04 2.12 2.01 2jorA17 VAL 40 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.73 2jorA17 VAL 40 HG23 -0.03 -0.00 0.05 -0.04 0.95 0.92 2jorA17 VAL 41 H -0.10 0.43 0.25 -0.55 8.24 8.28 2jorA17 VAL 41 HA -0.05 0.14 0.99 -0.75 4.13 4.45 2jorA17 VAL 41 HB -0.08 0.14 0.26 -0.04 2.12 2.41 2jorA17 VAL 41 HG13 -0.05 0.00 0.11 -0.04 0.97 0.99 2jorA17 VAL 41 HG23 -0.08 0.03 0.01 -0.04 0.95 0.87 2jorA17 LYS 42 H -0.05 0.23 0.16 -0.55 8.42 8.21 2jorA17 LYS 42 HA -0.07 0.17 0.88 -0.75 4.32 4.55 2jorA17 LYS 42 HB2 -0.04 0.03 0.15 -0.04 1.87 1.98 2jorA17 LYS 42 HB3 -0.04 -0.12 0.02 -0.04 1.79 1.61 2jorA17 LYS 42 HG2 -0.07 0.12 -0.19 -0.04 1.46 1.29 2jorA17 LYS 42 HG3 -0.05 -0.01 -0.45 -0.04 1.46 0.91 2jorA17 LYS 42 HD2 -0.02 0.02 -0.05 -0.04 1.69 1.59 2jorA17 LYS 42 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.53 2jorA17 LYS 42 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 2jorA17 LYS 42 HE3 -0.03 0.02 -0.07 -0.04 2.99 2.86 2jorA17 SER 43 H -0.06 0.26 -0.14 -0.55 8.46 7.98 2jorA17 SER 43 HA -0.04 0.07 0.39 -0.75 4.49 4.16 2jorA17 SER 43 HB2 -0.04 -0.10 -0.19 -0.04 3.95 3.58 2jorA17 SER 43 HB3 -0.04 0.04 -0.18 -0.04 3.93 3.71 2jorA17 GLU 44 H -0.03 0.87 -0.45 -0.55 8.60 8.44 2jorA17 GLU 44 HA -0.02 -0.01 0.26 -0.75 4.29 3.77 2jorA17 GLU 44 HB2 -0.02 -0.07 -0.17 -0.04 2.09 1.79 2jorA17 GLU 44 HB3 -0.01 0.20 0.18 -0.04 1.99 2.32 2jorA17 GLU 44 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.33 2jorA17 GLU 44 HG3 -0.01 0.03 0.08 -0.04 2.34 2.40 2jorA17 ASP 45 H -0.02 -0.05 -0.28 -0.55 8.40 7.50 2jorA17 ASP 45 HA -0.01 -0.07 0.24 -0.75 4.63 4.03 2jorA17 ASP 45 HB2 -0.01 -0.05 -0.12 -0.04 2.71 2.49 2jorA17 ASP 45 HB3 -0.00 0.19 -0.01 -0.04 2.70 2.84 2jorA17 GLY 46 H -0.02 0.08 -0.14 -0.55 8.43 7.81 2jorA17 GLY 46 HA2 0.00 0.20 0.78 -0.51 4.01 4.48 2jorA17 GLY 46 HA3 -0.01 0.04 0.12 -0.51 4.01 3.65 2jorA17 SER 47 H 0.02 0.24 0.02 -0.55 8.46 8.19 2jorA17 SER 47 HA 0.06 0.09 0.48 -0.75 4.49 4.37 2jorA17 SER 47 HB2 0.03 0.01 0.04 -0.04 3.95 3.99 2jorA17 SER 47 HB3 0.05 0.04 0.09 -0.04 3.93 4.06 2jorA17 ASP 48 H 0.02 -0.00 -0.42 -0.55 8.40 7.45 2jorA17 ASP 48 HA 0.04 0.34 0.78 -0.75 4.63 5.03 2jorA17 ASP 48 HB2 0.02 -0.00 -0.06 -0.04 2.71 2.63 2jorA17 ASP 48 HB3 0.03 0.05 -0.12 -0.04 2.70 2.62 2jorA17 CYS 49 H 0.04 0.51 -0.07 -0.55 8.50 8.42 2jorA17 CYS 49 HA 0.01 0.14 0.87 -0.75 4.58 4.85 2jorA17 CYS 49 HB2 0.00 0.34 0.18 -0.04 2.97 3.45 2jorA17 CYS 49 HB3 0.01 -0.00 -0.07 -0.04 2.97 2.86 2jorA17 GLY 50 H 0.01 0.23 0.15 -0.55 8.43 8.27 2jorA17 GLY 50 HA2 0.01 0.07 0.34 -0.51 4.01 3.93 2jorA17 GLY 50 HA3 0.08 0.07 0.40 -0.51 4.01 4.05 2jorA17 ASP 51 H 0.02 0.12 -0.17 -0.55 8.40 7.81 2jorA17 ASP 51 HA 0.01 0.02 0.24 -0.75 4.63 4.15 2jorA17 ASP 51 HB2 0.02 0.14 0.10 -0.04 2.71 2.93 2jorA17 ASP 51 HB3 0.01 -0.01 0.10 -0.04 2.70 2.76 2jorA17 ALA 52 H 0.03 0.23 -1.57 -0.55 8.40 6.54 2jorA17 ALA 52 HA 0.03 -0.01 0.33 -0.75 4.34 3.94 2jorA17 ALA 52 HB3 -0.00 0.03 -0.05 -0.04 1.41 1.34 2jorA17 ASP 53 H -0.00 0.11 0.06 -0.55 8.40 8.03 2jorA17 ASP 53 HA 0.07 -0.00 0.58 -0.75 4.63 4.53 2jorA17 ASP 53 HB2 0.14 0.01 -0.04 -0.04 2.71 2.79 2jorA17 ASP 53 HB3 0.11 0.14 -0.05 -0.04 2.70 2.86 2jorA17 PHE 54 H 0.17 0.13 0.04 -0.55 8.34 8.12 2jorA17 PHE 54 HA -0.01 -0.00 0.70 -0.75 4.62 4.56 2jorA17 PHE 54 HB2 -0.01 -0.04 0.06 -0.04 3.15 3.12 2jorA17 PHE 54 HB3 -0.00 0.04 0.14 -0.04 3.06 3.20 2jorA17 PHE 54 HD2 0.01 0.01 -0.03 -0.04 7.28 7.22 2jorA17 PHE 54 HE2 0.01 0.01 -0.03 -0.04 7.38 7.32 2jorA17 PHE 54 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 2jorA17 ASP 55 H -0.22 0.20 0.06 -0.55 8.40 7.90 2jorA17 ASP 55 HA 0.08 -0.18 0.36 -0.75 4.63 4.13 2jorA17 ASP 55 HB2 -0.27 -0.03 -0.07 -0.04 2.71 2.30 2jorA17 ASP 55 HB3 -0.05 0.27 -0.26 -0.04 2.70 2.62 2jorA17 TRP 56 H 0.34 -0.09 0.04 -0.55 7.97 7.71 2jorA17 TRP 56 HA 0.13 0.30 0.83 -0.75 4.62 5.13 2jorA17 TRP 56 HB2 0.17 0.09 -0.10 -0.04 3.23 3.36 2jorA17 TRP 56 HB3 0.14 -0.33 0.08 -0.04 3.23 3.08 2jorA17 TRP 56 HD1 0.12 -0.10 -0.41 -0.04 7.22 6.79 2jorA17 TRP 56 HE1 -0.02 -0.03 -0.08 -0.04 10.20 10.02 2jorA17 TRP 56 HE3 0.15 0.05 -0.07 -0.04 7.59 7.68 2jorA17 TRP 56 HZ2 0.00 -0.03 -0.03 -0.04 7.44 7.34 2jorA17 TRP 56 HZ3 0.08 0.03 -0.00 -0.04 7.13 7.20 2jorA17 TRP 56 HH2 0.03 -0.02 -0.01 -0.04 7.19 7.15 2jorA17 HIS 57 H 0.44 -0.11 0.09 -0.55 8.41 8.28 2jorA17 HIS 57 HA 0.15 -0.07 0.48 -0.75 4.63 4.44 2jorA17 HIS 57 HB2 0.04 0.01 -0.28 -0.04 3.26 3.00 2jorA17 HIS 57 HB3 -0.02 -0.03 0.53 -0.04 3.20 3.63 2jorA17 HIS 57 HD2 0.03 -0.00 -0.08 -0.04 6.97 6.87 2jorA17 HIS 57 HE1 -0.00 -0.03 0.04 -0.04 7.75 7.71 2jorA17 HIS 58 H 0.32 0.19 0.31 -0.55 8.41 8.68 2jorA17 HIS 58 HA 0.15 0.13 0.43 -0.75 4.63 4.59 2jorA17 HIS 58 HB2 0.37 0.28 -0.02 -0.04 3.26 3.85 2jorA17 HIS 58 HB3 0.22 -0.19 -0.18 -0.04 3.20 3.02 2jorA17 HIS 58 HD2 0.06 0.06 0.03 -0.04 6.97 7.07 2jorA17 HIS 58 HE1 -1.20 -0.01 -0.31 -0.04 7.75 6.19 2jorA17 THR 59 H -1.84 0.26 0.10 -0.55 8.28 6.24 2jorA17 THR 59 HA -0.13 -0.07 0.57 -0.75 4.39 4.01 2jorA17 THR 59 HB -0.15 -0.05 -0.09 -0.04 4.32 3.99 2jorA17 THR 59 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.16 2jorA17 PHE 60 H 0.08 0.10 0.06 -0.55 8.34 8.03 2jorA17 PHE 60 HA 0.11 0.12 0.43 -0.75 4.62 4.53 2jorA17 PHE 60 HB2 0.06 0.13 0.05 -0.04 3.15 3.35 2jorA17 PHE 60 HB3 0.06 0.07 -0.02 -0.04 3.06 3.13 2jorA17 PHE 60 HD2 0.12 0.02 0.02 -0.04 7.28 7.40 2jorA17 PHE 60 HE2 0.07 0.02 -0.05 -0.04 7.38 7.38 2jorA17 PHE 60 HZ 0.01 0.04 -0.06 -0.04 7.32 7.27 2jorA17 PRO 61 HA 0.05 0.04 0.23 -0.51 4.44 4.25 2jorA17 PRO 61 HB2 0.07 0.04 0.14 -0.04 2.28 2.48 2jorA17 PRO 61 HB3 0.06 0.02 0.09 -0.04 2.02 2.14 2jorA17 PRO 61 HG2 0.12 0.05 0.02 -0.04 2.03 2.18 2jorA17 PRO 61 HG3 0.11 0.04 0.05 -0.04 2.03 2.19 2jorA17 PRO 61 HD2 0.37 0.10 0.13 -0.04 3.68 4.24 2jorA17 PRO 61 HD3 0.18 0.15 0.18 -0.04 3.65 4.13 2jorA17 SER 62 H 0.13 0.62 -1.08 -0.55 8.46 7.58 2jorA17 SER 62 HA 0.05 -0.01 0.41 -0.75 4.49 4.18 2jorA17 SER 62 HB2 0.04 0.13 -0.09 -0.04 3.95 3.99 2jorA17 SER 62 HB3 0.06 -0.05 -0.14 -0.04 3.93 3.76 2jorA17 ARG 63 H 0.05 0.05 -0.08 -0.55 8.46 7.93 2jorA17 ARG 63 HA 0.05 0.10 0.47 -0.75 4.34 4.21 2jorA17 ARG 63 HB2 0.04 0.20 0.14 -0.04 1.90 2.24 2jorA17 ARG 63 HB3 0.04 -0.03 0.09 -0.04 1.80 1.86 2jorA17 ARG 63 HG2 0.03 -0.12 0.03 -0.04 1.67 1.57 2jorA17 ARG 63 HG3 0.03 -0.06 -0.49 -0.04 1.67 1.11 2jorA17 ARG 63 HD2 0.02 0.01 0.02 -0.04 3.22 3.24 2jorA17 ARG 63 HD3 0.02 0.03 -0.02 -0.04 3.22 3.20 2jorA17 GLY 64 H 0.06 0.15 0.07 -0.55 8.43 8.16 2jorA17 GLY 64 HA2 0.12 0.05 0.38 -0.51 4.01 4.05 2jorA17 GLY 64 HA3 0.18 -0.01 0.52 -0.51 4.01 4.18 2jorA17 ASN 65 H 0.07 0.21 0.06 -0.55 8.53 8.32 2jorA17 ASN 65 HA 0.03 0.12 0.70 -0.75 4.76 4.85 2jorA17 ASN 65 HB2 0.03 0.03 0.23 -0.04 2.88 3.14 2jorA17 ASN 65 HB3 0.00 0.05 0.16 -0.04 2.79 2.95 2jorA17 ASN 65 HD21 0.02 0.03 0.04 -0.04 7.03 7.07 2jorA17 ASN 65 HD22 0.02 0.03 0.07 -0.04 7.74 7.82 2jorA17 LEU 66 H 0.05 0.44 0.17 -0.55 8.37 8.48 2jorA17 LEU 66 HA 0.11 0.14 0.52 -0.75 4.35 4.37 2jorA17 LEU 66 HB2 -0.06 0.01 0.13 -0.04 1.64 1.68 2jorA17 LEU 66 HB3 -0.01 0.20 -0.08 -0.04 1.64 1.71 2jorA17 LEU 66 HG 0.19 0.05 0.04 -0.04 1.64 1.88 2jorA17 LEU 66 HD13 0.22 -0.20 0.09 -0.04 0.93 1.01 2jorA17 LEU 66 HD23 -0.05 0.00 0.08 -0.04 0.89 0.88 2jorA17 ASP 67 H 0.16 0.10 -0.06 -0.55 8.40 8.05 2jorA17 ASP 67 HA 0.17 0.25 0.64 -0.75 4.63 4.94 2jorA17 ASP 67 HB2 0.24 -0.05 -0.05 -0.04 2.71 2.81 2jorA17 ASP 67 HB3 0.35 -0.05 -0.03 -0.04 2.70 2.93 2jorA17 ASP 68 H 0.17 -0.10 -0.30 -0.55 8.40 7.63 2jorA17 ASP 68 HA -0.08 0.10 0.29 -0.75 4.63 4.19 2jorA17 ASP 68 HB2 0.15 0.00 -0.03 -0.04 2.71 2.79 2jorA17 ASP 68 HB3 0.24 -0.21 0.07 -0.04 2.70 2.76 2jorA17 PHE 69 H 0.17 -0.05 -0.12 -0.55 8.34 7.79 2jorA17 PHE 69 HA -0.19 0.15 0.36 -0.75 4.62 4.20 2jorA17 PHE 69 HB2 -0.28 0.21 -0.21 -0.04 3.15 2.83 2jorA17 PHE 69 HB3 -0.38 -0.07 0.01 -0.04 3.06 2.58 2jorA17 PHE 69 HD2 -0.95 0.03 0.02 -0.04 7.28 6.34 2jorA17 PHE 69 HE2 -0.34 -0.01 -0.02 -0.04 7.38 6.97 2jorA17 PHE 69 HZ -0.17 -0.02 -0.03 -0.04 7.32 7.06 2jorA17 PHE 70 H 0.06 0.19 0.03 -0.55 8.34 8.07 2jorA17 PHE 70 HA 0.07 -0.13 0.53 -0.75 4.62 4.33 2jorA17 PHE 70 HB2 -0.12 0.02 0.09 -0.04 3.15 3.10 2jorA17 PHE 70 HB3 -0.05 -0.06 0.16 -0.04 3.06 3.07 2jorA17 PHE 70 HD2 -0.10 -0.03 0.01 -0.04 7.28 7.11 2jorA17 PHE 70 HE2 -0.07 0.04 0.03 -0.04 7.38 7.34 2jorA17 PHE 70 HZ -0.07 0.02 0.03 -0.04 7.32 7.26 2jorA17 HIS 71 H 0.19 0.08 0.14 -0.55 8.41 8.27 2jorA17 HIS 71 HA -0.29 0.06 0.61 -0.75 4.63 4.25 2jorA17 HIS 71 HB2 -0.17 0.04 0.05 -0.04 3.26 3.15 2jorA17 HIS 71 HB3 -1.05 0.03 -0.26 -0.04 3.20 1.88 2jorA17 HIS 71 HD2 0.23 -0.07 0.06 -0.04 6.97 7.14 2jorA17 HIS 71 HE1 0.28 -0.08 -0.04 -0.04 7.75 7.86 2jorA17 ARG 72 H -0.12 0.02 0.10 -0.55 8.46 7.91 2jorA17 ARG 72 HA -0.19 0.21 0.60 -0.75 4.34 4.21 2jorA17 ARG 72 HB2 -0.04 0.00 0.09 -0.04 1.90 1.91 2jorA17 ARG 72 HB3 -0.26 -0.06 0.18 -0.04 1.80 1.62 2jorA17 ARG 72 HG2 -0.08 -0.06 0.11 -0.04 1.67 1.60 2jorA17 ARG 72 HG3 -0.05 0.06 -0.08 -0.04 1.67 1.56 2jorA17 ARG 72 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 2jorA17 ARG 72 HD3 -0.05 -0.01 0.02 -0.04 3.22 3.13 2jorA17 ASP 73 H -0.05 0.01 0.19 -0.55 8.40 8.01 2jorA17 ASP 73 HA -0.03 -0.01 0.34 -0.75 4.63 4.18 2jorA17 ASP 73 HB2 -0.04 0.22 0.02 -0.04 2.71 2.87 2jorA17 ASP 73 HB3 -0.03 -0.06 0.12 -0.04 2.70 2.70 2jorA17 LYS 74 H -0.04 0.10 0.16 -0.55 8.42 8.09 2jorA17 LYS 74 HA 0.05 0.24 0.86 -0.75 4.32 4.72 2jorA17 LYS 74 HB2 -0.04 -0.02 0.03 -0.04 1.87 1.80 2jorA17 LYS 74 HB3 0.03 -0.07 0.11 -0.04 1.79 1.82 2jorA17 LYS 74 HG2 0.02 0.11 -0.16 -0.04 1.46 1.39 2jorA17 LYS 74 HG3 -0.01 -0.08 -0.14 -0.04 1.46 1.19 2jorA17 LYS 74 HD2 0.01 0.08 0.04 -0.04 1.69 1.77 2jorA17 LYS 74 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 2jorA17 LYS 74 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 2jorA17 LYS 74 HE3 0.05 -0.05 0.02 -0.04 2.99 2.97 2jorA17 ASP 75 H 0.04 0.13 0.14 -0.55 8.40 8.16 2jorA17 ASP 75 HA -0.15 0.08 0.42 -0.75 4.63 4.23 2jorA17 ASP 75 HB2 0.01 -0.08 0.11 -0.04 2.71 2.70 2jorA17 ASP 75 HB3 -0.28 0.06 0.07 -0.04 2.70 2.51 2jorA17 ASP 76 H -0.19 -0.08 -0.18 -0.55 8.40 7.41 2jorA17 ASP 76 HA -0.18 -0.04 0.32 -0.75 4.63 3.97 2jorA17 ASP 76 HB2 -0.21 -0.01 -0.26 -0.04 2.71 2.19 2jorA17 ASP 76 HB3 -0.37 0.20 -0.01 -0.04 2.70 2.48 2jorA17 PHE 77 H -0.17 0.20 0.13 -0.55 8.34 7.95 2jorA17 PHE 77 HA -0.15 0.09 0.57 -0.75 4.62 4.38 2jorA17 PHE 77 HB2 -0.05 -0.05 -0.10 -0.04 3.15 2.91 2jorA17 PHE 77 HB3 -0.01 0.07 -0.09 -0.04 3.06 2.99 2jorA17 PHE 77 HD2 -0.01 -0.10 -0.14 -0.04 7.28 6.99 2jorA17 PHE 77 HE2 0.00 -0.07 -0.05 -0.04 7.38 7.21 2jorA17 PHE 77 HZ 0.00 -0.05 -0.04 -0.04 7.32 7.20 2jorA17 PHE 78 H 0.22 0.11 0.07 -0.55 8.34 8.18 2jorA17 PHE 78 HA 0.06 0.12 0.60 -0.75 4.62 4.63 2jorA17 PHE 78 HB2 0.06 -0.12 0.23 -0.04 3.15 3.27 2jorA17 PHE 78 HB3 0.04 0.02 0.07 -0.04 3.06 3.15 2jorA17 PHE 78 HD2 0.03 0.01 0.04 -0.04 7.28 7.32 2jorA17 PHE 78 HE2 -0.00 0.02 -0.01 -0.04 7.38 7.34 2jorA17 PHE 78 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26 2jorA17 THR 79 H 0.28 0.04 0.04 -0.55 8.28 8.09 2jorA17 THR 79 HA 0.10 0.15 0.28 -0.75 4.39 4.17 2jorA17 THR 79 HB 0.09 0.00 0.08 -0.04 4.32 4.45 2jorA17 THR 79 HG23 0.04 0.01 0.03 -0.04 1.22 1.27