============================================================================= 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 -0.728 -3.762 17.030 -99.200 -91.000 PHE 54 1.000 -8.978 4.854 3.079 -99.200 -91.000 TRP 56 1.040 -4.008 4.727 -7.014 -99.200 -91.000 TRP6 56 1.020 -6.031 4.454 -8.271 -99.200 -91.000 HIS 57 0.900 1.804 1.784 -2.248 -99.200 -91.000 HIS 58 0.900 1.345 3.433 -10.050 -99.200 -91.000 PHE 60 1.000 5.332 0.610 -12.696 -99.200 -91.000 PHE 69 1.000 -2.031 12.954 -1.923 -99.200 -91.000 PHE 70 1.000 -2.636 7.710 4.109 -99.200 -91.000 HIS 71 0.900 -8.914 10.045 -4.478 -99.200 -91.000 PHE 77 1.000 -10.747 23.478 -6.972 -99.200 -91.000 PHE 78 1.000 -10.362 22.407 1.705 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jorA19 MET 1 HA -0.00 -0.02 0.10 -0.75 4.52 3.85 2jorA19 MET 1 HB2 0.00 -0.00 0.04 -0.04 2.15 2.15 2jorA19 MET 1 HB3 -0.00 -0.03 0.02 -0.04 2.03 1.98 2jorA19 MET 1 HG2 -0.00 -0.04 -0.03 -0.04 2.63 2.52 2jorA19 MET 1 HG3 -0.00 0.01 -0.27 -0.04 2.56 2.26 2jorA19 MET 1 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.04 2jorA19 ILE 2 H -0.01 0.17 0.03 -0.55 8.25 7.89 2jorA19 ILE 2 HA -0.01 0.07 0.32 -0.75 4.18 3.80 2jorA19 ILE 2 HB -0.02 -0.16 0.19 -0.04 1.89 1.86 2jorA19 ILE 2 HG12 -0.01 0.06 0.06 -0.04 1.49 1.56 2jorA19 ILE 2 HG13 -0.01 0.00 -0.20 -0.04 1.21 0.96 2jorA19 ILE 2 HG23 -0.01 0.01 0.04 -0.04 0.93 0.94 2jorA19 ILE 2 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.83 2jorA19 ASP 3 H -0.03 0.06 0.10 -0.55 8.40 7.98 2jorA19 ASP 3 HA -0.06 -0.01 0.38 -0.75 4.63 4.18 2jorA19 ASP 3 HB2 -0.03 -0.04 -0.03 -0.04 2.71 2.57 2jorA19 ASP 3 HB3 -0.02 0.18 -0.07 -0.04 2.70 2.75 2jorA19 ASN 4 H -0.02 0.23 0.33 -0.55 8.53 8.52 2jorA19 ASN 4 HA -0.01 0.13 0.40 -0.75 4.76 4.54 2jorA19 ASN 4 HB2 -0.03 0.17 -0.21 -0.04 2.88 2.77 2jorA19 ASN 4 HB3 -0.01 -0.08 -0.14 -0.04 2.79 2.51 2jorA19 ASN 4 HD21 0.03 0.10 -0.32 -0.04 7.03 6.80 2jorA19 ASN 4 HD22 0.01 0.11 -0.00 -0.04 7.74 7.82 2jorA19 GLU 5 H 0.01 0.23 0.05 -0.55 8.60 8.35 2jorA19 GLU 5 HA 0.01 0.03 0.51 -0.75 4.29 4.08 2jorA19 GLU 5 HB2 0.00 0.26 -0.24 -0.04 2.09 2.07 2jorA19 GLU 5 HB3 0.01 0.00 -0.07 -0.04 1.99 1.89 2jorA19 GLU 5 HG2 0.00 0.03 -0.01 -0.04 2.34 2.31 2jorA19 GLU 5 HG3 0.01 -0.08 -0.02 -0.04 2.34 2.21 2jorA19 LYS 6 H 0.01 0.21 0.14 -0.55 8.42 8.23 2jorA19 LYS 6 HA 0.02 0.07 0.35 -0.75 4.32 4.00 2jorA19 LYS 6 HB2 0.01 0.01 -0.13 -0.04 1.87 1.72 2jorA19 LYS 6 HB3 0.03 0.12 0.14 -0.04 1.79 2.03 2jorA19 LYS 6 HG2 0.02 0.02 0.09 -0.04 1.46 1.55 2jorA19 LYS 6 HG3 0.03 -0.01 0.19 -0.04 1.46 1.63 2jorA19 LYS 6 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 2jorA19 LYS 6 HD3 0.01 -0.02 0.07 -0.04 1.68 1.71 2jorA19 LYS 6 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 2jorA19 LYS 6 HE3 0.00 0.01 0.01 -0.04 2.99 2.98 2jorA19 VAL 7 H 0.02 0.03 -0.47 -0.55 8.24 7.27 2jorA19 VAL 7 HA 0.03 0.01 0.21 -0.75 4.13 3.62 2jorA19 VAL 7 HB 0.03 0.17 -0.00 -0.04 2.12 2.27 2jorA19 VAL 7 HG13 0.03 -0.00 -0.01 -0.04 0.97 0.95 2jorA19 VAL 7 HG23 0.02 -0.02 -0.27 -0.04 0.95 0.64 2jorA19 THR 8 H 0.04 0.21 -1.27 -0.55 8.28 6.71 2jorA19 THR 8 HA 0.07 0.01 0.24 -0.75 4.39 3.96 2jorA19 THR 8 HB 0.05 0.06 0.07 -0.04 4.32 4.46 2jorA19 THR 8 HG23 0.03 -0.03 -0.06 -0.04 1.22 1.11 2jorA19 SER 9 H 0.09 0.12 -0.12 -0.55 8.46 8.01 2jorA19 SER 9 HA 0.02 0.04 0.34 -0.75 4.49 4.13 2jorA19 SER 9 HB2 0.05 0.01 0.07 -0.04 3.95 4.03 2jorA19 SER 9 HB3 0.13 -0.03 0.14 -0.04 3.93 4.14 2jorA19 GLY 10 H -0.01 0.39 0.40 -0.55 8.43 8.67 2jorA19 GLY 10 HA2 -0.05 0.00 0.32 -0.51 4.01 3.77 2jorA19 GLY 10 HA3 -0.21 -0.07 0.43 -0.51 4.01 3.65 2jorA19 HIS 11 H -0.31 0.02 0.13 -0.55 8.41 7.71 2jorA19 HIS 11 HA 0.01 -0.01 0.27 -0.75 4.63 4.15 2jorA19 HIS 11 HB2 0.01 0.21 -0.28 -0.04 3.26 3.16 2jorA19 HIS 11 HB3 0.01 -0.17 0.14 -0.04 3.20 3.14 2jorA19 HIS 11 HD2 0.01 -0.03 0.04 -0.04 6.97 6.95 2jorA19 HIS 11 HE1 0.01 -0.06 0.00 -0.04 7.75 7.66 2jorA19 THR 12 H 0.14 0.05 0.09 -0.55 8.28 8.02 2jorA19 THR 12 HA 0.04 -0.02 0.35 -0.75 4.39 4.01 2jorA19 THR 12 HB 0.05 0.15 -0.03 -0.04 4.32 4.44 2jorA19 THR 12 HG23 0.02 0.00 0.02 -0.04 1.22 1.22 2jorA19 THR 13 H 0.03 0.20 0.11 -0.55 8.28 8.07 2jorA19 THR 13 HA 0.01 0.05 0.57 -0.75 4.39 4.27 2jorA19 THR 13 HB -0.00 -0.02 0.11 -0.04 4.32 4.36 2jorA19 THR 13 HG23 -0.02 -0.02 -0.08 -0.04 1.22 1.06 2jorA19 THR 14 H 0.00 0.23 -0.00 -0.55 8.28 7.96 2jorA19 THR 14 HA -0.00 0.07 0.74 -0.75 4.39 4.44 2jorA19 THR 14 HB 0.04 -0.03 -0.03 -0.04 4.32 4.26 2jorA19 THR 14 HG23 0.05 0.00 -0.13 -0.04 1.22 1.11 2jorA19 THR 15 H -0.02 0.19 0.14 -0.55 8.28 8.04 2jorA19 THR 15 HA -0.00 0.20 0.87 -0.75 4.39 4.70 2jorA19 THR 15 HB -0.02 0.06 -0.07 -0.04 4.32 4.25 2jorA19 THR 15 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.06 2jorA19 ARG 16 H -0.00 0.27 0.19 -0.55 8.46 8.37 2jorA19 ARG 16 HA 0.03 0.13 0.74 -0.75 4.34 4.48 2jorA19 ARG 16 HB2 0.00 0.06 0.06 -0.04 1.90 1.98 2jorA19 ARG 16 HB3 0.02 0.05 -0.17 -0.04 1.80 1.66 2jorA19 ARG 16 HG2 -0.00 -0.05 0.01 -0.04 1.67 1.58 2jorA19 ARG 16 HG3 -0.01 0.02 -0.13 -0.04 1.67 1.51 2jorA19 ARG 16 HD2 -0.02 0.05 -0.09 -0.04 3.22 3.12 2jorA19 ARG 16 HD3 -0.00 0.00 -0.09 -0.04 3.22 3.09 2jorA19 ARG 17 H 0.01 0.34 0.08 -0.55 8.46 8.33 2jorA19 ARG 17 HA -0.02 0.12 0.15 -0.75 4.34 3.83 2jorA19 ARG 17 HB2 -0.01 0.04 0.04 -0.04 1.90 1.92 2jorA19 ARG 17 HB3 -0.01 -0.02 0.32 -0.04 1.80 2.05 2jorA19 ARG 17 HG2 -0.01 -0.05 -0.29 -0.04 1.67 1.27 2jorA19 ARG 17 HG3 -0.02 -0.04 -0.16 -0.04 1.67 1.41 2jorA19 ARG 17 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.16 2jorA19 ARG 17 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.14 2jorA19 SER 18 H 0.00 0.21 -0.40 -0.55 8.46 7.72 2jorA19 SER 18 HA 0.00 0.02 0.31 -0.75 4.49 4.06 2jorA19 SER 18 HB2 0.00 0.01 -0.01 -0.04 3.95 3.91 2jorA19 SER 18 HB3 -0.00 0.05 0.02 -0.04 3.93 3.95 2jorA19 CYS 19 H 0.03 -0.03 -0.42 -0.55 8.50 7.53 2jorA19 CYS 19 HA 0.06 0.17 0.80 -0.75 4.58 4.85 2jorA19 CYS 19 HB2 0.17 0.13 -0.11 -0.04 2.97 3.12 2jorA19 CYS 19 HB3 0.18 -0.10 0.13 -0.04 2.97 3.15 2jorA19 SER 20 H 0.03 0.13 0.15 -0.55 8.46 8.22 2jorA19 SER 20 HA -0.08 0.04 0.62 -0.75 4.49 4.32 2jorA19 SER 20 HB2 -0.20 -0.01 0.16 -0.04 3.95 3.85 2jorA19 SER 20 HB3 -0.23 0.10 0.16 -0.04 3.93 3.92 2jorA19 LYS 21 H -0.08 0.41 0.27 -0.55 8.42 8.46 2jorA19 LYS 21 HA -0.02 0.09 0.75 -0.75 4.32 4.38 2jorA19 LYS 21 HB2 -0.01 -0.07 0.17 -0.04 1.87 1.93 2jorA19 LYS 21 HB3 -0.01 -0.00 0.02 -0.04 1.79 1.76 2jorA19 LYS 21 HG2 0.09 0.22 -0.34 -0.04 1.46 1.39 2jorA19 LYS 21 HG3 0.07 -0.06 -0.00 -0.04 1.46 1.43 2jorA19 LYS 21 HD2 0.06 -0.01 -0.05 -0.04 1.69 1.65 2jorA19 LYS 21 HD3 0.07 -0.02 0.02 -0.04 1.68 1.71 2jorA19 LYS 21 HE2 0.26 -0.02 -0.05 -0.04 2.99 3.14 2jorA19 LYS 21 HE3 0.16 0.09 -0.01 -0.04 2.99 3.19 2jorA19 VAL 22 H -0.11 0.27 0.06 -0.55 8.24 7.90 2jorA19 VAL 22 HA -0.18 0.18 0.98 -0.75 4.13 4.35 2jorA19 VAL 22 HB -0.23 0.06 0.09 -0.04 2.12 1.99 2jorA19 VAL 22 HG13 -0.20 -0.01 -0.14 -0.04 0.97 0.58 2jorA19 VAL 22 HG23 -0.18 0.01 -0.18 -0.04 0.95 0.56 2jorA19 ILE 23 H -0.20 0.48 0.07 -0.55 8.25 8.05 2jorA19 ILE 23 HA -0.59 0.11 0.88 -0.75 4.18 3.82 2jorA19 ILE 23 HB -0.09 0.00 0.15 -0.04 1.89 1.91 2jorA19 ILE 23 HG12 0.02 0.02 -0.08 -0.04 1.49 1.40 2jorA19 ILE 23 HG13 0.03 0.03 -0.13 -0.04 1.21 1.09 2jorA19 ILE 23 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.74 2jorA19 ILE 23 HD13 -0.07 0.05 -0.34 -0.04 0.88 0.48 2jorA19 THR 24 H -0.19 0.19 0.05 -0.55 8.28 7.78 2jorA19 THR 24 HA -0.08 0.35 1.04 -0.75 4.39 4.95 2jorA19 THR 24 HB -0.09 0.06 0.13 -0.04 4.32 4.38 2jorA19 THR 24 HG23 -0.09 -0.01 -0.14 -0.04 1.22 0.94 2jorA19 LYS 25 H -0.02 0.81 0.23 -0.55 8.42 8.88 2jorA19 LYS 25 HA 0.02 0.14 0.91 -0.75 4.32 4.64 2jorA19 LYS 25 HB2 0.01 -0.09 0.20 -0.04 1.87 1.94 2jorA19 LYS 25 HB3 0.02 0.04 0.01 -0.04 1.79 1.82 2jorA19 LYS 25 HG2 0.05 0.06 -0.20 -0.04 1.46 1.33 2jorA19 LYS 25 HG3 0.02 -0.02 -0.27 -0.04 1.46 1.14 2jorA19 LYS 25 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.61 2jorA19 LYS 25 HD3 0.03 0.02 -0.04 -0.04 1.68 1.65 2jorA19 LYS 25 HE2 0.07 0.00 -0.08 -0.04 2.99 2.95 2jorA19 LYS 25 HE3 0.05 -0.02 -0.10 -0.04 2.99 2.88 2jorA19 THR 26 H 0.01 0.20 0.10 -0.55 8.28 8.03 2jorA19 THR 26 HA -0.01 0.21 1.02 -0.75 4.39 4.86 2jorA19 THR 26 HB 0.00 -0.14 0.17 -0.04 4.32 4.31 2jorA19 THR 26 HG23 -0.01 0.01 -0.14 -0.04 1.22 1.04 2jorA19 VAL 27 H -0.00 0.58 0.24 -0.55 8.24 8.51 2jorA19 VAL 27 HA 0.01 0.13 0.92 -0.75 4.13 4.43 2jorA19 VAL 27 HB 0.01 -0.01 -0.15 -0.04 2.12 1.93 2jorA19 VAL 27 HG13 0.00 0.05 0.12 -0.04 0.97 1.11 2jorA19 VAL 27 HG23 0.01 0.00 -0.10 -0.04 0.95 0.83 2jorA19 THR 28 H 0.01 0.19 0.10 -0.55 8.28 8.03 2jorA19 THR 28 HA 0.00 0.18 0.93 -0.75 4.39 4.75 2jorA19 THR 28 HB 0.00 0.04 -0.06 -0.04 4.32 4.27 2jorA19 THR 28 HG23 0.00 -0.00 -0.11 -0.04 1.22 1.07 2jorA19 ASN 29 H 0.00 0.81 0.32 -0.55 8.53 9.12 2jorA19 ASN 29 HA 0.00 0.15 0.89 -0.75 4.76 5.05 2jorA19 ASN 29 HB2 0.00 -0.15 0.23 -0.04 2.88 2.91 2jorA19 ASN 29 HB3 0.00 0.02 0.09 -0.04 2.79 2.86 2jorA19 ASN 29 HD21 0.01 0.02 -0.13 -0.04 7.03 6.89 2jorA19 ASN 29 HD22 0.01 0.02 -0.18 -0.04 7.74 7.54 2jorA19 ALA 30 H 0.00 0.25 0.15 -0.55 8.40 8.26 2jorA19 ALA 30 HA 0.00 0.09 0.31 -0.75 4.34 3.99 2jorA19 ALA 30 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 2jorA19 ASP 31 H 0.00 -0.08 -0.93 -0.55 8.40 6.85 2jorA19 ASP 31 HA 0.00 0.12 0.44 -0.75 4.63 4.44 2jorA19 ASP 31 HB2 0.00 -0.07 0.03 -0.04 2.71 2.64 2jorA19 ASP 31 HB3 0.00 0.04 0.09 -0.04 2.70 2.80 2jorA19 GLY 32 H 0.00 0.57 -0.34 -0.55 8.43 8.11 2jorA19 GLY 32 HA2 0.00 -0.01 0.24 -0.51 4.01 3.73 2jorA19 GLY 32 HA3 0.00 0.16 0.76 -0.51 4.01 4.41 2jorA19 ARG 33 H 0.00 0.08 0.01 -0.55 8.46 8.00 2jorA19 ARG 33 HA 0.00 0.18 0.80 -0.75 4.34 4.57 2jorA19 ARG 33 HB2 0.00 -0.08 0.08 -0.04 1.90 1.86 2jorA19 ARG 33 HB3 0.00 -0.00 -0.04 -0.04 1.80 1.72 2jorA19 ARG 33 HG2 0.00 0.02 -0.01 -0.04 1.67 1.64 2jorA19 ARG 33 HG3 0.00 0.06 -0.20 -0.04 1.67 1.49 2jorA19 ARG 33 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.12 2jorA19 ARG 33 HD3 0.00 0.03 -0.04 -0.04 3.22 3.16 2jorA19 THR 34 H -0.00 0.22 0.12 -0.55 8.28 8.07 2jorA19 THR 34 HA -0.00 0.21 0.88 -0.75 4.39 4.73 2jorA19 THR 34 HB -0.00 -0.01 -0.04 -0.04 4.32 4.23 2jorA19 THR 34 HG23 -0.00 -0.00 -0.30 -0.04 1.22 0.87 2jorA19 GLU 35 H -0.00 0.43 0.25 -0.55 8.60 8.73 2jorA19 GLU 35 HA -0.01 0.17 0.92 -0.75 4.29 4.63 2jorA19 GLU 35 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.15 2jorA19 GLU 35 HB3 -0.00 0.01 0.00 -0.04 1.99 1.96 2jorA19 GLU 35 HG2 -0.00 0.02 -0.04 -0.04 2.34 2.27 2jorA19 GLU 35 HG3 -0.00 0.09 -0.07 -0.04 2.34 2.31 2jorA19 THR 36 H -0.01 0.23 0.12 -0.55 8.28 8.07 2jorA19 THR 36 HA -0.01 0.29 1.07 -0.75 4.39 4.99 2jorA19 THR 36 HB -0.03 0.01 -0.06 -0.04 4.32 4.20 2jorA19 THR 36 HG23 -0.01 0.02 -0.29 -0.04 1.22 0.90 2jorA19 THR 37 H -0.01 0.60 0.27 -0.55 8.28 8.58 2jorA19 THR 37 HA -0.02 0.12 0.77 -0.75 4.39 4.50 2jorA19 THR 37 HB -0.01 -0.08 0.18 -0.04 4.32 4.37 2jorA19 THR 37 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 2jorA19 LYS 38 H -0.03 0.24 0.12 -0.55 8.42 8.19 2jorA19 LYS 38 HA -0.07 0.30 1.00 -0.75 4.32 4.79 2jorA19 LYS 38 HB2 -0.06 -0.01 -0.17 -0.04 1.87 1.58 2jorA19 LYS 38 HB3 -0.05 0.02 0.15 -0.04 1.79 1.87 2jorA19 LYS 38 HG2 -0.07 -0.05 -0.16 -0.04 1.46 1.14 2jorA19 LYS 38 HG3 -0.10 0.01 -0.09 -0.04 1.46 1.24 2jorA19 LYS 38 HD2 -0.09 -0.00 -0.06 -0.04 1.69 1.50 2jorA19 LYS 38 HD3 -0.08 -0.01 -0.06 -0.04 1.68 1.48 2jorA19 LYS 38 HE2 -0.06 0.01 -0.02 -0.04 2.99 2.88 2jorA19 LYS 38 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.88 2jorA19 GLU 39 H -0.08 0.62 0.15 -0.55 8.60 8.74 2jorA19 GLU 39 HA -0.05 0.18 0.89 -0.75 4.29 4.56 2jorA19 GLU 39 HB2 -0.05 -0.04 0.20 -0.04 2.09 2.15 2jorA19 GLU 39 HB3 -0.04 0.03 0.04 -0.04 1.99 1.97 2jorA19 GLU 39 HG2 -0.04 -0.11 -0.28 -0.04 2.34 1.88 2jorA19 GLU 39 HG3 -0.03 0.01 -0.05 -0.04 2.34 2.23 2jorA19 VAL 40 H -0.07 0.24 0.03 -0.55 8.24 7.90 2jorA19 VAL 40 HA -0.10 0.14 0.93 -0.75 4.13 4.35 2jorA19 VAL 40 HB -0.07 0.02 0.14 -0.04 2.12 2.16 2jorA19 VAL 40 HG13 -0.09 -0.00 -0.12 -0.04 0.97 0.72 2jorA19 VAL 40 HG23 -0.11 0.00 -0.16 -0.04 0.95 0.64 2jorA19 VAL 41 H -0.08 0.56 0.22 -0.55 8.24 8.40 2jorA19 VAL 41 HA -0.04 0.14 0.85 -0.75 4.13 4.32 2jorA19 VAL 41 HB -0.03 -0.03 -0.03 -0.04 2.12 2.00 2jorA19 VAL 41 HG13 -0.03 -0.00 -0.28 -0.04 0.97 0.62 2jorA19 VAL 41 HG23 -0.03 0.02 0.06 -0.04 0.95 0.95 2jorA19 LYS 42 H -0.05 0.21 0.05 -0.55 8.42 8.08 2jorA19 LYS 42 HA -0.06 0.09 0.90 -0.75 4.32 4.49 2jorA19 LYS 42 HB2 -0.06 -0.02 0.09 -0.04 1.87 1.84 2jorA19 LYS 42 HB3 -0.07 0.11 -0.00 -0.04 1.79 1.79 2jorA19 LYS 42 HG2 -0.12 -0.02 -0.10 -0.04 1.46 1.18 2jorA19 LYS 42 HG3 -0.09 -0.08 -0.25 -0.04 1.46 1.00 2jorA19 LYS 42 HD2 -0.13 0.04 -0.02 -0.04 1.69 1.54 2jorA19 LYS 42 HD3 -0.13 -0.01 -0.07 -0.04 1.68 1.43 2jorA19 LYS 42 HE2 -0.06 0.05 -0.03 -0.04 2.99 2.91 2jorA19 LYS 42 HE3 -0.06 0.00 -0.04 -0.04 2.99 2.85 2jorA19 SER 43 H -0.03 0.14 -0.06 -0.55 8.46 7.97 2jorA19 SER 43 HA -0.01 -0.05 0.29 -0.75 4.49 3.96 2jorA19 SER 43 HB2 0.00 -0.16 0.06 -0.04 3.95 3.80 2jorA19 SER 43 HB3 0.00 0.21 -0.08 -0.04 3.93 4.02 2jorA19 GLU 44 H -0.01 0.01 0.03 -0.55 8.60 8.09 2jorA19 GLU 44 HA -0.01 0.22 0.75 -0.75 4.29 4.50 2jorA19 GLU 44 HB2 -0.01 -0.19 0.17 -0.04 2.09 2.02 2jorA19 GLU 44 HB3 -0.01 0.03 0.05 -0.04 1.99 2.03 2jorA19 GLU 44 HG2 -0.02 -0.03 -0.06 -0.04 2.34 2.19 2jorA19 GLU 44 HG3 -0.02 0.28 -0.52 -0.04 2.34 2.03 2jorA19 ASP 45 H -0.00 0.15 0.10 -0.55 8.40 8.09 2jorA19 ASP 45 HA 0.00 0.19 0.58 -0.75 4.63 4.65 2jorA19 ASP 45 HB2 -0.00 -0.01 0.11 -0.04 2.71 2.77 2jorA19 ASP 45 HB3 -0.00 -0.02 0.17 -0.04 2.70 2.81 2jorA19 GLY 46 H 0.00 0.23 -0.93 -0.55 8.43 7.19 2jorA19 GLY 46 HA2 0.00 0.16 0.65 -0.51 4.01 4.32 2jorA19 GLY 46 HA3 0.01 -0.08 0.28 -0.51 4.01 3.70 2jorA19 SER 47 H 0.01 0.07 -0.03 -0.55 8.46 7.96 2jorA19 SER 47 HA 0.01 0.12 0.45 -0.75 4.49 4.32 2jorA19 SER 47 HB2 0.01 -0.00 0.03 -0.04 3.95 3.95 2jorA19 SER 47 HB3 0.01 0.22 -0.09 -0.04 3.93 4.03 2jorA19 ASP 48 H 0.02 0.20 0.13 -0.55 8.40 8.21 2jorA19 ASP 48 HA 0.04 0.12 0.44 -0.75 4.63 4.48 2jorA19 ASP 48 HB2 0.03 0.27 -0.04 -0.04 2.71 2.93 2jorA19 ASP 48 HB3 0.03 -0.06 -0.16 -0.04 2.70 2.47 2jorA19 CYS 49 H 0.07 0.35 0.04 -0.55 8.50 8.41 2jorA19 CYS 49 HA 0.05 0.19 0.81 -0.75 4.58 4.87 2jorA19 CYS 49 HB2 0.05 0.18 -0.21 -0.04 2.97 2.96 2jorA19 CYS 49 HB3 0.10 0.01 0.04 -0.04 2.97 3.08 2jorA19 GLY 50 H 0.09 0.27 0.12 -0.55 8.43 8.36 2jorA19 GLY 50 HA2 0.15 0.16 0.31 -0.51 4.01 4.12 2jorA19 GLY 50 HA3 0.22 -0.04 0.35 -0.51 4.01 4.03 2jorA19 ASP 51 H 0.07 0.07 -0.48 -0.55 8.40 7.52 2jorA19 ASP 51 HA 0.05 0.03 0.20 -0.75 4.63 4.16 2jorA19 ASP 51 HB2 0.04 -0.04 -0.20 -0.04 2.71 2.47 2jorA19 ASP 51 HB3 0.05 0.14 -0.02 -0.04 2.70 2.83 2jorA19 ALA 52 H 0.10 0.44 -1.06 -0.55 8.40 7.34 2jorA19 ALA 52 HA 0.09 0.03 0.45 -0.75 4.34 4.16 2jorA19 ALA 52 HB3 0.12 0.02 0.04 -0.04 1.41 1.55 2jorA19 ASP 53 H 0.17 0.15 0.04 -0.55 8.40 8.21 2jorA19 ASP 53 HA 0.16 -0.06 0.53 -0.75 4.63 4.51 2jorA19 ASP 53 HB2 0.21 0.06 0.14 -0.04 2.71 3.08 2jorA19 ASP 53 HB3 0.18 0.19 0.08 -0.04 2.70 3.12 2jorA19 PHE 54 H 0.27 0.01 -0.03 -0.55 8.34 8.04 2jorA19 PHE 54 HA 0.14 -0.09 0.59 -0.75 4.62 4.51 2jorA19 PHE 54 HB2 0.08 -0.09 0.12 -0.04 3.15 3.22 2jorA19 PHE 54 HB3 0.08 0.01 0.08 -0.04 3.06 3.18 2jorA19 PHE 54 HD2 0.08 0.01 -0.07 -0.04 7.28 7.25 2jorA19 PHE 54 HE2 0.13 0.07 0.03 -0.04 7.38 7.57 2jorA19 PHE 54 HZ 0.22 0.09 0.04 -0.04 7.32 7.62 2jorA19 ASP 55 H -0.95 -0.10 0.28 -0.55 8.40 7.08 2jorA19 ASP 55 HA -0.24 -0.23 0.52 -0.75 4.63 3.92 2jorA19 ASP 55 HB2 0.02 -0.02 0.02 -0.04 2.71 2.69 2jorA19 ASP 55 HB3 0.19 0.32 -0.15 -0.04 2.70 3.02 2jorA19 TRP 56 H 0.11 -0.11 0.17 -0.55 7.97 7.59 2jorA19 TRP 56 HA 0.04 0.24 0.67 -0.75 4.62 4.82 2jorA19 TRP 56 HB2 0.00 0.09 -0.22 -0.04 3.23 3.06 2jorA19 TRP 56 HB3 0.01 -0.23 0.04 -0.04 3.23 3.01 2jorA19 TRP 56 HD1 0.08 -0.14 -0.54 -0.04 7.22 6.57 2jorA19 TRP 56 HE1 -0.04 -0.02 -0.12 -0.04 10.20 9.98 2jorA19 TRP 56 HE3 0.01 0.10 0.02 -0.04 7.59 7.68 2jorA19 TRP 56 HZ2 -0.05 -0.01 -0.03 -0.04 7.44 7.31 2jorA19 TRP 56 HZ3 0.01 0.00 -0.01 -0.04 7.13 7.09 2jorA19 TRP 56 HH2 -0.02 -0.00 -0.01 -0.04 7.19 7.12 2jorA19 HIS 57 H 0.32 -0.06 0.15 -0.55 8.41 8.28 2jorA19 HIS 57 HA 0.14 -0.23 0.50 -0.75 4.63 4.28 2jorA19 HIS 57 HB2 -0.01 -0.13 -0.07 -0.04 3.26 3.00 2jorA19 HIS 57 HB3 -0.03 0.17 0.27 -0.04 3.20 3.57 2jorA19 HIS 57 HD2 -0.02 -0.04 0.02 -0.04 6.97 6.88 2jorA19 HIS 57 HE1 0.01 0.03 0.07 -0.04 7.75 7.81 2jorA19 HIS 58 H 0.35 -0.09 0.07 -0.55 8.41 8.19 2jorA19 HIS 58 HA 0.25 0.11 0.46 -0.75 4.63 4.70 2jorA19 HIS 58 HB2 0.53 0.24 -0.23 -0.04 3.26 3.76 2jorA19 HIS 58 HB3 0.31 -0.05 -0.07 -0.04 3.20 3.35 2jorA19 HIS 58 HD2 0.23 0.05 -0.01 -0.04 6.97 7.20 2jorA19 HIS 58 HE1 0.09 0.02 -0.10 -0.04 7.75 7.71 2jorA19 THR 59 H -0.02 0.28 0.07 -0.55 8.28 8.06 2jorA19 THR 59 HA 0.14 0.07 0.79 -0.75 4.39 4.63 2jorA19 THR 59 HB 0.10 0.17 0.10 -0.04 4.32 4.66 2jorA19 THR 59 HG23 0.09 -0.09 0.08 -0.04 1.22 1.26 2jorA19 PHE 60 H 0.30 0.19 0.15 -0.55 8.34 8.42 2jorA19 PHE 60 HA -0.08 0.05 0.56 -0.75 4.62 4.39 2jorA19 PHE 60 HB2 -0.00 0.05 0.13 -0.04 3.15 3.29 2jorA19 PHE 60 HB3 -0.01 0.09 0.04 -0.04 3.06 3.13 2jorA19 PHE 60 HD2 -0.12 -0.07 -0.08 -0.04 7.28 6.96 2jorA19 PHE 60 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.29 2jorA19 PHE 60 HZ 0.07 -0.00 -0.03 -0.04 7.32 7.32 2jorA19 PRO 61 HA 0.01 0.01 0.35 -0.51 4.44 4.31 2jorA19 PRO 61 HB2 0.01 0.06 -0.07 -0.04 2.28 2.24 2jorA19 PRO 61 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.02 2jorA19 PRO 61 HG2 -0.03 0.05 0.04 -0.04 2.03 2.06 2jorA19 PRO 61 HG3 -0.09 0.04 0.05 -0.04 2.03 1.98 2jorA19 PRO 61 HD2 -0.10 0.10 0.21 -0.04 3.68 3.84 2jorA19 PRO 61 HD3 -0.23 0.15 0.20 -0.04 3.65 3.74 2jorA19 SER 62 H 0.03 0.12 0.17 -0.55 8.46 8.23 2jorA19 SER 62 HA 0.03 -0.01 0.36 -0.75 4.49 4.12 2jorA19 SER 62 HB2 0.04 0.15 -0.19 -0.04 3.95 3.91 2jorA19 SER 62 HB3 0.03 -0.01 0.18 -0.04 3.93 4.09 2jorA19 ARG 63 H 0.07 0.21 -1.09 -0.55 8.46 7.09 2jorA19 ARG 63 HA 0.04 0.01 0.64 -0.75 4.34 4.28 2jorA19 ARG 63 HB2 0.08 0.10 -0.32 -0.04 1.90 1.71 2jorA19 ARG 63 HB3 0.12 -0.14 0.03 -0.04 1.80 1.77 2jorA19 ARG 63 HG2 0.02 0.03 0.11 -0.04 1.67 1.79 2jorA19 ARG 63 HG3 0.01 -0.06 -0.01 -0.04 1.67 1.56 2jorA19 ARG 63 HD2 0.01 -0.09 -0.21 -0.04 3.22 2.89 2jorA19 ARG 63 HD3 0.03 0.02 -0.04 -0.04 3.22 3.18 2jorA19 GLY 64 H 0.04 0.11 0.07 -0.55 8.43 8.11 2jorA19 GLY 64 HA2 0.08 0.01 0.58 -0.51 4.01 4.16 2jorA19 GLY 64 HA3 0.05 0.03 0.34 -0.51 4.01 3.91 2jorA19 ASN 65 H 0.09 -0.20 0.37 -0.55 8.53 8.25 2jorA19 ASN 65 HA 0.05 0.17 0.66 -0.75 4.76 4.88 2jorA19 ASN 65 HB2 0.10 0.07 -0.19 -0.04 2.88 2.82 2jorA19 ASN 65 HB3 0.30 0.07 0.01 -0.04 2.79 3.12 2jorA19 ASN 65 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.98 2jorA19 ASN 65 HD22 0.46 -0.04 -0.08 -0.04 7.74 8.03 2jorA19 LEU 66 H 0.09 -0.32 0.29 -0.55 8.37 7.88 2jorA19 LEU 66 HA 0.03 0.19 0.60 -0.75 4.35 4.41 2jorA19 LEU 66 HB2 0.15 0.18 -0.17 -0.04 1.64 1.75 2jorA19 LEU 66 HB3 0.17 -0.28 0.13 -0.04 1.64 1.63 2jorA19 LEU 66 HG 0.08 0.06 -0.38 -0.04 1.64 1.35 2jorA19 LEU 66 HD13 -0.12 0.04 -0.00 -0.04 0.93 0.81 2jorA19 LEU 66 HD23 0.22 -0.07 -0.16 -0.04 0.89 0.84 2jorA19 ASP 67 H 0.01 0.05 0.19 -0.55 8.40 8.10 2jorA19 ASP 67 HA -0.16 -0.04 0.40 -0.75 4.63 4.08 2jorA19 ASP 67 HB2 0.01 -0.14 -0.11 -0.04 2.71 2.43 2jorA19 ASP 67 HB3 0.02 0.31 0.28 -0.04 2.70 3.27 2jorA19 ASP 68 H -0.36 -0.20 0.02 -0.55 8.40 7.32 2jorA19 ASP 68 HA -0.17 -0.22 0.45 -0.75 4.63 3.93 2jorA19 ASP 68 HB2 -0.17 0.32 0.05 -0.04 2.71 2.86 2jorA19 ASP 68 HB3 -0.46 -0.11 0.15 -0.04 2.70 2.23 2jorA19 PHE 69 H -0.21 -0.39 0.26 -0.55 8.34 7.45 2jorA19 PHE 69 HA 0.08 0.22 0.46 -0.75 4.62 4.63 2jorA19 PHE 69 HB2 -0.02 0.21 -0.27 -0.04 3.15 3.03 2jorA19 PHE 69 HB3 -0.02 -0.15 -0.19 -0.04 3.06 2.66 2jorA19 PHE 69 HD2 0.04 0.02 -0.12 -0.04 7.28 7.18 2jorA19 PHE 69 HE2 0.04 0.01 0.02 -0.04 7.38 7.41 2jorA19 PHE 69 HZ 0.02 -0.02 0.02 -0.04 7.32 7.30 2jorA19 PHE 70 H -0.40 -0.40 0.24 -0.55 8.34 7.22 2jorA19 PHE 70 HA -0.18 -0.16 0.47 -0.75 4.62 4.00 2jorA19 PHE 70 HB2 -0.19 0.30 0.05 -0.04 3.15 3.26 2jorA19 PHE 70 HB3 -0.12 0.02 0.11 -0.04 3.06 3.03 2jorA19 PHE 70 HD2 -0.07 0.04 -0.14 -0.04 7.28 7.07 2jorA19 PHE 70 HE2 0.05 0.05 -0.02 -0.04 7.38 7.42 2jorA19 PHE 70 HZ 0.03 0.04 -0.01 -0.04 7.32 7.35 2jorA19 HIS 71 H 0.08 -0.14 0.06 -0.55 8.41 7.88 2jorA19 HIS 71 HA 0.18 0.20 0.45 -0.75 4.63 4.71 2jorA19 HIS 71 HB2 0.09 -0.09 -0.04 -0.04 3.26 3.18 2jorA19 HIS 71 HB3 0.06 -0.04 0.05 -0.04 3.20 3.22 2jorA19 HIS 71 HD2 0.09 0.01 0.01 -0.04 6.97 7.03 2jorA19 HIS 71 HE1 0.01 -0.12 -0.25 -0.04 7.75 7.34 2jorA19 ARG 72 H -0.18 -0.25 0.11 -0.55 8.46 7.58 2jorA19 ARG 72 HA 0.01 -0.22 0.42 -0.75 4.34 3.80 2jorA19 ARG 72 HB2 -0.01 -0.13 -0.15 -0.04 1.90 1.56 2jorA19 ARG 72 HB3 -0.01 0.37 0.14 -0.04 1.80 2.26 2jorA19 ARG 72 HG2 0.09 0.06 -0.04 -0.04 1.67 1.74 2jorA19 ARG 72 HG3 0.34 -0.15 0.05 -0.04 1.67 1.87 2jorA19 ARG 72 HD2 0.12 0.03 0.01 -0.04 3.22 3.34 2jorA19 ARG 72 HD3 0.08 0.05 0.02 -0.04 3.22 3.33 2jorA19 ASP 73 H 0.00 -0.10 -0.00 -0.55 8.40 7.75 2jorA19 ASP 73 HA -0.01 -0.02 0.33 -0.75 4.63 4.17 2jorA19 ASP 73 HB2 -0.03 0.30 -0.09 -0.04 2.71 2.84 2jorA19 ASP 73 HB3 -0.00 -0.10 0.00 -0.04 2.70 2.56 2jorA19 LYS 74 H -0.01 0.03 0.03 -0.55 8.42 7.92 2jorA19 LYS 74 HA 0.00 0.13 0.44 -0.75 4.32 4.13 2jorA19 LYS 74 HB2 0.10 -0.10 0.21 -0.04 1.87 2.03 2jorA19 LYS 74 HB3 0.16 0.04 0.10 -0.04 1.79 2.05 2jorA19 LYS 74 HG2 0.06 0.04 0.10 -0.04 1.46 1.62 2jorA19 LYS 74 HG3 0.03 0.10 0.06 -0.04 1.46 1.61 2jorA19 LYS 74 HD2 0.04 -0.06 0.09 -0.04 1.69 1.72 2jorA19 LYS 74 HD3 0.05 0.03 0.06 -0.04 1.68 1.78 2jorA19 LYS 74 HE2 0.02 0.01 0.03 -0.04 2.99 3.02 2jorA19 LYS 74 HE3 0.04 0.04 0.04 -0.04 2.99 3.07 2jorA19 ASP 75 H 0.05 0.05 0.11 -0.55 8.40 8.07 2jorA19 ASP 75 HA 0.05 -0.03 0.30 -0.75 4.63 4.20 2jorA19 ASP 75 HB2 0.01 -0.13 -0.14 -0.04 2.71 2.41 2jorA19 ASP 75 HB3 0.01 0.30 0.00 -0.04 2.70 2.97 2jorA19 ASP 76 H 0.12 -0.13 -0.37 -0.55 8.40 7.47 2jorA19 ASP 76 HA 0.16 0.27 0.44 -0.75 4.63 4.75 2jorA19 ASP 76 HB2 0.20 0.12 0.05 -0.04 2.71 3.03 2jorA19 ASP 76 HB3 0.16 -0.08 0.14 -0.04 2.70 2.88 2jorA19 PHE 77 H 0.19 0.11 0.08 -0.55 8.34 8.17 2jorA19 PHE 77 HA 0.05 -0.02 0.30 -0.75 4.62 4.19 2jorA19 PHE 77 HB2 0.05 -0.09 -0.14 -0.04 3.15 2.92 2jorA19 PHE 77 HB3 0.08 0.25 -0.10 -0.04 3.06 3.25 2jorA19 PHE 77 HD2 0.06 0.02 0.07 -0.04 7.28 7.39 2jorA19 PHE 77 HE2 0.03 -0.01 0.03 -0.04 7.38 7.40 2jorA19 PHE 77 HZ 0.02 -0.01 0.02 -0.04 7.32 7.31 2jorA19 PHE 78 H 0.15 0.03 -0.62 -0.55 8.34 7.34 2jorA19 PHE 78 HA -0.12 0.02 0.59 -0.75 4.62 4.36 2jorA19 PHE 78 HB2 0.06 0.14 -0.16 -0.04 3.15 3.15 2jorA19 PHE 78 HB3 0.04 0.11 0.06 -0.04 3.06 3.23 2jorA19 PHE 78 HD2 0.01 0.05 -0.01 -0.04 7.28 7.29 2jorA19 PHE 78 HE2 0.00 0.00 -0.02 -0.04 7.38 7.32 2jorA19 PHE 78 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.24 2jorA19 THR 79 H -0.41 0.14 -0.03 -0.55 8.28 7.43 2jorA19 THR 79 HA -0.06 0.11 0.24 -0.75 4.39 3.93 2jorA19 THR 79 HB -0.13 0.04 0.07 -0.04 4.32 4.26 2jorA19 THR 79 HG23 -0.14 -0.00 0.01 -0.04 1.22 1.04