============================================================================= 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 -0.158 3.419 13.434 -99.200 -91.000 PHE 54 1.000 -9.215 3.388 2.791 -99.200 -91.000 TRP 56 1.040 -1.470 5.867 1.242 -99.200 -91.000 TRP6 56 1.020 -0.824 3.922 2.483 -99.200 -91.000 HIS 57 0.900 -1.912 2.679 -7.975 -99.200 -91.000 HIS 58 0.900 0.952 10.345 -7.699 -99.200 -91.000 PHE 60 1.000 5.586 3.833 -12.329 -99.200 -91.000 PHE 69 1.000 -5.493 12.291 -1.292 -99.200 -91.000 PHE 70 1.000 -6.455 7.945 2.755 -99.200 -91.000 HIS 71 0.900 -11.795 9.985 -0.141 -99.200 -91.000 PHE 77 1.000 -6.147 10.616 -19.336 -99.200 -91.000 PHE 78 1.000 -6.877 19.029 -13.007 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jorA16 MET 1 HA 0.00 -0.00 0.07 -0.75 4.52 3.84 2jorA16 MET 1 HB2 0.00 -0.02 0.12 -0.04 2.15 2.20 2jorA16 MET 1 HB3 0.00 -0.00 0.05 -0.04 2.03 2.03 2jorA16 MET 1 HG2 0.00 -0.00 -0.02 -0.04 2.63 2.56 2jorA16 MET 1 HG3 0.00 -0.02 -0.15 -0.04 2.56 2.35 2jorA16 MET 1 HE3 0.00 0.00 -0.00 -0.04 2.10 2.06 2jorA16 ILE 2 H 0.00 0.19 0.05 -0.55 8.25 7.95 2jorA16 ILE 2 HA 0.00 -0.04 0.49 -0.75 4.18 3.88 2jorA16 ILE 2 HB 0.00 -0.02 0.22 -0.04 1.89 2.05 2jorA16 ILE 2 HG12 0.00 -0.02 0.04 -0.04 1.49 1.47 2jorA16 ILE 2 HG13 0.00 0.03 0.09 -0.04 1.21 1.30 2jorA16 ILE 2 HG23 0.00 0.04 -0.01 -0.04 0.93 0.92 2jorA16 ILE 2 HD13 0.00 -0.01 0.04 -0.04 0.88 0.87 2jorA16 ASP 3 H 0.00 0.09 0.25 -0.55 8.40 8.20 2jorA16 ASP 3 HA 0.00 0.05 0.34 -0.75 4.63 4.27 2jorA16 ASP 3 HB2 0.00 0.04 0.16 -0.04 2.71 2.87 2jorA16 ASP 3 HB3 0.00 -0.01 0.06 -0.04 2.70 2.71 2jorA16 ASN 4 H 0.01 0.18 0.19 -0.55 8.53 8.36 2jorA16 ASN 4 HA 0.01 0.13 0.53 -0.75 4.76 4.67 2jorA16 ASN 4 HB2 0.01 -0.06 -0.09 -0.04 2.88 2.69 2jorA16 ASN 4 HB3 0.01 -0.00 0.09 -0.04 2.79 2.84 2jorA16 ASN 4 HD21 0.01 -0.06 0.03 -0.04 7.03 6.97 2jorA16 ASN 4 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.67 2jorA16 GLU 5 H 0.02 0.31 0.06 -0.55 8.60 8.44 2jorA16 GLU 5 HA 0.02 -0.02 0.54 -0.75 4.29 4.07 2jorA16 GLU 5 HB2 0.04 -0.00 -0.03 -0.04 2.09 2.06 2jorA16 GLU 5 HB3 0.02 0.10 0.00 -0.04 1.99 2.07 2jorA16 GLU 5 HG2 0.02 -0.12 -0.37 -0.04 2.34 1.83 2jorA16 GLU 5 HG3 0.03 0.05 0.06 -0.04 2.34 2.44 2jorA16 LYS 6 H 0.02 0.06 0.08 -0.55 8.42 8.02 2jorA16 LYS 6 HA 0.01 -0.01 0.33 -0.75 4.32 3.90 2jorA16 LYS 6 HB2 0.03 0.32 -0.09 -0.04 1.87 2.09 2jorA16 LYS 6 HB3 0.01 -0.14 0.14 -0.04 1.79 1.76 2jorA16 LYS 6 HG2 0.05 -0.07 -0.35 -0.04 1.46 1.05 2jorA16 LYS 6 HG3 0.05 0.04 -0.08 -0.04 1.46 1.44 2jorA16 LYS 6 HD2 0.01 -0.02 0.06 -0.04 1.69 1.70 2jorA16 LYS 6 HD3 0.02 -0.04 0.08 -0.04 1.68 1.71 2jorA16 LYS 6 HE2 0.03 0.00 0.02 -0.04 2.99 3.00 2jorA16 LYS 6 HE3 0.06 0.02 -0.00 -0.04 2.99 3.03 2jorA16 VAL 7 H 0.01 0.04 0.13 -0.55 8.24 7.87 2jorA16 VAL 7 HA 0.01 0.11 0.47 -0.75 4.13 3.97 2jorA16 VAL 7 HB 0.00 -0.07 0.15 -0.04 2.12 2.15 2jorA16 VAL 7 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 2jorA16 VAL 7 HG23 0.00 -0.00 0.04 -0.04 0.95 0.95 2jorA16 THR 8 H 0.01 -0.02 0.03 -0.55 8.28 7.74 2jorA16 THR 8 HA 0.01 0.05 0.47 -0.75 4.39 4.16 2jorA16 THR 8 HB 0.00 0.01 0.04 -0.04 4.32 4.33 2jorA16 THR 8 HG23 0.00 -0.00 0.05 -0.04 1.22 1.23 2jorA16 SER 9 H 0.01 0.11 0.14 -0.55 8.46 8.18 2jorA16 SER 9 HA 0.02 0.19 0.52 -0.75 4.49 4.46 2jorA16 SER 9 HB2 0.01 0.06 0.14 -0.04 3.95 4.12 2jorA16 SER 9 HB3 0.01 -0.06 0.25 -0.04 3.93 4.09 2jorA16 GLY 10 H 0.05 0.49 0.12 -0.55 8.43 8.54 2jorA16 GLY 10 HA2 0.03 0.03 0.31 -0.51 4.01 3.87 2jorA16 GLY 10 HA3 0.05 -0.01 0.32 -0.51 4.01 3.86 2jorA16 HIS 11 H 0.10 0.14 0.06 -0.55 8.41 8.16 2jorA16 HIS 11 HA 0.02 0.01 0.24 -0.75 4.63 4.14 2jorA16 HIS 11 HB2 0.01 -0.07 -0.10 -0.04 3.26 3.07 2jorA16 HIS 11 HB3 0.01 0.21 -0.07 -0.04 3.20 3.31 2jorA16 HIS 11 HD2 0.02 -0.03 -0.01 -0.04 6.97 6.90 2jorA16 HIS 11 HE1 0.04 -0.02 0.03 -0.04 7.75 7.75 2jorA16 THR 12 H 0.00 -0.06 -0.49 -0.55 8.28 7.19 2jorA16 THR 12 HA -0.08 0.15 0.45 -0.75 4.39 4.16 2jorA16 THR 12 HB -0.02 -0.00 0.08 -0.04 4.32 4.34 2jorA16 THR 12 HG23 0.00 0.00 -0.11 -0.04 1.22 1.07 2jorA16 THR 13 H -0.02 0.07 0.07 -0.55 8.28 7.85 2jorA16 THR 13 HA 0.02 0.02 0.52 -0.75 4.39 4.20 2jorA16 THR 13 HB 0.03 0.00 -0.01 -0.04 4.32 4.29 2jorA16 THR 13 HG23 0.01 -0.02 0.01 -0.04 1.22 1.18 2jorA16 THR 14 H 0.04 0.04 0.08 -0.55 8.28 7.90 2jorA16 THR 14 HA -0.00 0.08 0.29 -0.75 4.39 4.01 2jorA16 THR 14 HB -0.02 -0.10 0.21 -0.04 4.32 4.37 2jorA16 THR 14 HG23 0.04 0.01 0.06 -0.04 1.22 1.29 2jorA16 THR 15 H -0.03 0.07 0.13 -0.55 8.28 7.90 2jorA16 THR 15 HA -0.02 0.17 0.66 -0.75 4.39 4.44 2jorA16 THR 15 HB -0.05 0.04 0.02 -0.04 4.32 4.29 2jorA16 THR 15 HG23 -0.03 0.00 -0.01 -0.04 1.22 1.14 2jorA16 ARG 16 H -0.02 0.27 0.17 -0.55 8.46 8.33 2jorA16 ARG 16 HA -0.03 0.12 0.81 -0.75 4.34 4.49 2jorA16 ARG 16 HB2 -0.01 0.03 -0.03 -0.04 1.90 1.84 2jorA16 ARG 16 HB3 -0.01 0.01 0.02 -0.04 1.80 1.78 2jorA16 ARG 16 HG2 -0.01 0.05 -0.38 -0.04 1.67 1.29 2jorA16 ARG 16 HG3 -0.01 0.05 -0.57 -0.04 1.67 1.11 2jorA16 ARG 16 HD2 0.01 0.01 -0.09 -0.04 3.22 3.11 2jorA16 ARG 16 HD3 0.02 -0.05 -0.15 -0.04 3.22 3.00 2jorA16 ARG 17 H -0.02 0.24 0.15 -0.55 8.46 8.28 2jorA16 ARG 17 HA -0.02 0.11 0.16 -0.75 4.34 3.84 2jorA16 ARG 17 HB2 -0.01 -0.05 0.01 -0.04 1.90 1.81 2jorA16 ARG 17 HB3 -0.02 -0.03 -0.37 -0.04 1.80 1.34 2jorA16 ARG 17 HG2 -0.02 0.08 -0.06 -0.04 1.67 1.62 2jorA16 ARG 17 HG3 -0.02 -0.04 -0.03 -0.04 1.67 1.53 2jorA16 ARG 17 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.10 2jorA16 ARG 17 HD3 -0.02 0.02 0.02 -0.04 3.22 3.20 2jorA16 SER 18 H -0.03 -0.08 -0.43 -0.55 8.46 7.37 2jorA16 SER 18 HA -0.05 0.12 0.52 -0.75 4.49 4.32 2jorA16 SER 18 HB2 -0.08 -0.08 -0.02 -0.04 3.95 3.74 2jorA16 SER 18 HB3 -0.11 0.00 -0.06 -0.04 3.93 3.72 2jorA16 CYS 19 H -0.03 -0.03 -0.04 -0.55 8.50 7.85 2jorA16 CYS 19 HA -0.03 0.41 0.59 -0.75 4.58 4.80 2jorA16 CYS 19 HB2 -0.08 -0.03 -0.23 -0.04 2.97 2.60 2jorA16 CYS 19 HB3 0.02 0.04 -0.03 -0.04 2.97 2.96 2jorA16 SER 20 H 0.02 0.04 0.16 -0.55 8.46 8.13 2jorA16 SER 20 HA -0.00 0.06 0.56 -0.75 4.49 4.35 2jorA16 SER 20 HB2 0.01 -0.06 0.19 -0.04 3.95 4.05 2jorA16 SER 20 HB3 0.02 -0.01 0.19 -0.04 3.93 4.10 2jorA16 LYS 21 H -0.01 0.38 0.27 -0.55 8.42 8.50 2jorA16 LYS 21 HA -0.05 0.12 0.73 -0.75 4.32 4.36 2jorA16 LYS 21 HB2 -0.02 0.02 -0.10 -0.04 1.87 1.74 2jorA16 LYS 21 HB3 -0.03 -0.09 0.15 -0.04 1.79 1.78 2jorA16 LYS 21 HG2 -0.12 0.18 0.13 -0.04 1.46 1.61 2jorA16 LYS 21 HG3 -0.07 0.08 0.10 -0.04 1.46 1.53 2jorA16 LYS 21 HD2 -0.03 -0.04 -0.30 -0.04 1.69 1.28 2jorA16 LYS 21 HD3 -0.08 -0.14 -0.01 -0.04 1.68 1.41 2jorA16 LYS 21 HE2 0.03 -0.03 -0.11 -0.04 2.99 2.84 2jorA16 LYS 21 HE3 -0.38 -0.03 0.04 -0.04 2.99 2.58 2jorA16 VAL 22 H -0.05 0.19 0.03 -0.55 8.24 7.86 2jorA16 VAL 22 HA -0.04 0.15 0.92 -0.75 4.13 4.41 2jorA16 VAL 22 HB -0.19 -0.01 0.06 -0.04 2.12 1.94 2jorA16 VAL 22 HG13 -0.11 0.01 -0.15 -0.04 0.97 0.68 2jorA16 VAL 22 HG23 -0.09 0.03 -0.29 -0.04 0.95 0.56 2jorA16 ILE 23 H -0.00 0.48 0.05 -0.55 8.25 8.23 2jorA16 ILE 23 HA 0.07 0.09 0.87 -0.75 4.18 4.46 2jorA16 ILE 23 HB 0.07 -0.01 -0.14 -0.04 1.89 1.77 2jorA16 ILE 23 HG12 0.07 -0.03 -0.17 -0.04 1.49 1.31 2jorA16 ILE 23 HG13 0.18 -0.02 0.01 -0.04 1.21 1.34 2jorA16 ILE 23 HG23 0.03 0.07 0.09 -0.04 0.93 1.07 2jorA16 ILE 23 HD13 0.10 0.01 -0.06 -0.04 0.88 0.89 2jorA16 THR 24 H 0.02 0.21 0.02 -0.55 8.28 7.98 2jorA16 THR 24 HA 0.01 0.24 0.89 -0.75 4.39 4.78 2jorA16 THR 24 HB -0.00 -0.00 -0.06 -0.04 4.32 4.22 2jorA16 THR 24 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.14 2jorA16 LYS 25 H 0.01 0.37 0.16 -0.55 8.42 8.41 2jorA16 LYS 25 HA 0.00 0.08 0.94 -0.75 4.32 4.59 2jorA16 LYS 25 HB2 0.00 0.01 0.18 -0.04 1.87 2.03 2jorA16 LYS 25 HB3 -0.00 -0.00 0.05 -0.04 1.79 1.80 2jorA16 LYS 25 HG2 -0.01 -0.03 -0.07 -0.04 1.46 1.32 2jorA16 LYS 25 HG3 0.01 -0.08 -0.36 -0.04 1.46 0.99 2jorA16 LYS 25 HD2 0.01 0.02 -0.07 -0.04 1.69 1.61 2jorA16 LYS 25 HD3 0.01 0.02 -0.03 -0.04 1.68 1.63 2jorA16 LYS 25 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 2jorA16 LYS 25 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2jorA16 THR 26 H 0.01 0.07 0.15 -0.55 8.28 7.96 2jorA16 THR 26 HA 0.01 0.15 1.03 -0.75 4.39 4.82 2jorA16 THR 26 HB 0.01 0.14 0.01 -0.04 4.32 4.44 2jorA16 THR 26 HG23 0.02 0.00 -0.13 -0.04 1.22 1.07 2jorA16 VAL 27 H 0.00 0.40 0.19 -0.55 8.24 8.28 2jorA16 VAL 27 HA 0.00 0.11 0.87 -0.75 4.13 4.36 2jorA16 VAL 27 HB 0.00 -0.04 0.18 -0.04 2.12 2.22 2jorA16 VAL 27 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.83 2jorA16 VAL 27 HG23 -0.00 0.01 -0.12 -0.04 0.95 0.80 2jorA16 THR 28 H 0.00 0.21 0.10 -0.55 8.28 8.05 2jorA16 THR 28 HA 0.00 0.18 0.90 -0.75 4.39 4.72 2jorA16 THR 28 HB 0.00 0.00 0.18 -0.04 4.32 4.46 2jorA16 THR 28 HG23 0.00 0.01 -0.13 -0.04 1.22 1.06 2jorA16 ASN 29 H 0.00 0.40 0.08 -0.55 8.53 8.46 2jorA16 ASN 29 HA -0.00 0.14 0.83 -0.75 4.76 4.98 2jorA16 ASN 29 HB2 0.00 -0.08 0.17 -0.04 2.88 2.92 2jorA16 ASN 29 HB3 -0.00 0.03 0.07 -0.04 2.79 2.85 2jorA16 ASN 29 HD21 -0.00 0.00 -0.12 -0.04 7.03 6.87 2jorA16 ASN 29 HD22 -0.00 0.03 -0.06 -0.04 7.74 7.67 2jorA16 ALA 30 H -0.00 0.25 0.17 -0.55 8.40 8.27 2jorA16 ALA 30 HA -0.00 0.09 0.32 -0.75 4.34 4.00 2jorA16 ALA 30 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 2jorA16 ASP 31 H -0.00 -0.06 -0.92 -0.55 8.40 6.87 2jorA16 ASP 31 HA -0.00 0.11 0.41 -0.75 4.63 4.40 2jorA16 ASP 31 HB2 -0.00 -0.06 0.03 -0.04 2.71 2.64 2jorA16 ASP 31 HB3 -0.00 0.04 0.12 -0.04 2.70 2.82 2jorA16 GLY 32 H -0.00 0.31 -0.61 -0.55 8.43 7.58 2jorA16 GLY 32 HA2 0.00 -0.00 0.25 -0.51 4.01 3.75 2jorA16 GLY 32 HA3 0.00 0.15 0.75 -0.51 4.01 4.40 2jorA16 ARG 33 H 0.00 0.08 -0.05 -0.55 8.46 7.94 2jorA16 ARG 33 HA 0.00 0.18 0.75 -0.75 4.34 4.51 2jorA16 ARG 33 HB2 0.00 -0.07 0.07 -0.04 1.90 1.86 2jorA16 ARG 33 HB3 0.00 -0.02 -0.01 -0.04 1.80 1.73 2jorA16 ARG 33 HG2 0.00 0.01 -0.00 -0.04 1.67 1.64 2jorA16 ARG 33 HG3 0.00 0.06 -0.19 -0.04 1.67 1.51 2jorA16 ARG 33 HD2 0.00 0.03 -0.04 -0.04 3.22 3.17 2jorA16 ARG 33 HD3 0.00 -0.02 -0.06 -0.04 3.22 3.10 2jorA16 THR 34 H 0.00 0.20 0.11 -0.55 8.28 8.04 2jorA16 THR 34 HA 0.00 0.12 0.76 -0.75 4.39 4.52 2jorA16 THR 34 HB 0.00 0.11 -0.23 -0.04 4.32 4.16 2jorA16 THR 34 HG23 0.00 -0.01 0.01 -0.04 1.22 1.18 2jorA16 GLU 35 H 0.00 0.55 0.30 -0.55 8.60 8.91 2jorA16 GLU 35 HA 0.00 0.19 0.92 -0.75 4.29 4.65 2jorA16 GLU 35 HB2 0.00 -0.07 0.14 -0.04 2.09 2.12 2jorA16 GLU 35 HB3 0.00 0.02 0.06 -0.04 1.99 2.03 2jorA16 GLU 35 HG2 0.00 -0.09 -0.17 -0.04 2.34 2.04 2jorA16 GLU 35 HG3 0.00 0.02 -0.02 -0.04 2.34 2.29 2jorA16 THR 36 H 0.00 0.25 0.12 -0.55 8.28 8.10 2jorA16 THR 36 HA 0.01 0.06 0.93 -0.75 4.39 4.64 2jorA16 THR 36 HB 0.01 0.02 -0.09 -0.04 4.32 4.22 2jorA16 THR 36 HG23 0.01 0.01 -0.29 -0.04 1.22 0.91 2jorA16 THR 37 H 0.01 0.43 0.12 -0.55 8.28 8.29 2jorA16 THR 37 HA 0.01 0.15 0.85 -0.75 4.39 4.64 2jorA16 THR 37 HB 0.01 -0.30 0.35 -0.04 4.32 4.33 2jorA16 THR 37 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 2jorA16 LYS 38 H 0.00 0.25 0.04 -0.55 8.42 8.16 2jorA16 LYS 38 HA 0.00 0.13 0.76 -0.75 4.32 4.46 2jorA16 LYS 38 HB2 0.00 0.03 0.09 -0.04 1.87 1.96 2jorA16 LYS 38 HB3 0.00 0.01 0.09 -0.04 1.79 1.85 2jorA16 LYS 38 HG2 0.01 0.04 -0.15 -0.04 1.46 1.32 2jorA16 LYS 38 HG3 0.01 -0.08 -0.63 -0.04 1.46 0.72 2jorA16 LYS 38 HD2 0.01 0.02 -0.09 -0.04 1.69 1.59 2jorA16 LYS 38 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 2jorA16 LYS 38 HE2 0.02 -0.01 -0.10 -0.04 2.99 2.86 2jorA16 LYS 38 HE3 0.02 -0.03 -0.14 -0.04 2.99 2.79 2jorA16 GLU 39 H 0.00 0.32 0.03 -0.55 8.60 8.41 2jorA16 GLU 39 HA -0.00 0.13 0.67 -0.75 4.29 4.34 2jorA16 GLU 39 HB2 0.01 0.03 0.22 -0.04 2.09 2.30 2jorA16 GLU 39 HB3 0.00 0.01 0.04 -0.04 1.99 2.01 2jorA16 GLU 39 HG2 0.00 0.06 0.00 -0.04 2.34 2.37 2jorA16 GLU 39 HG3 0.00 -0.11 -0.02 -0.04 2.34 2.17 2jorA16 VAL 40 H -0.01 0.31 0.16 -0.55 8.24 8.15 2jorA16 VAL 40 HA -0.02 0.09 0.91 -0.75 4.13 4.36 2jorA16 VAL 40 HB -0.01 0.02 0.13 -0.04 2.12 2.22 2jorA16 VAL 40 HG13 -0.02 -0.00 -0.10 -0.04 0.97 0.81 2jorA16 VAL 40 HG23 -0.02 0.02 -0.18 -0.04 0.95 0.73 2jorA16 VAL 41 H -0.02 0.50 0.24 -0.55 8.24 8.42 2jorA16 VAL 41 HA -0.01 0.16 0.88 -0.75 4.13 4.40 2jorA16 VAL 41 HB -0.01 0.03 -0.02 -0.04 2.12 2.07 2jorA16 VAL 41 HG13 -0.01 0.00 -0.26 -0.04 0.97 0.66 2jorA16 VAL 41 HG23 -0.01 -0.02 0.02 -0.04 0.95 0.89 2jorA16 LYS 42 H -0.01 0.23 0.08 -0.55 8.42 8.17 2jorA16 LYS 42 HA -0.01 0.12 0.86 -0.75 4.32 4.54 2jorA16 LYS 42 HB2 -0.00 0.01 0.12 -0.04 1.87 1.96 2jorA16 LYS 42 HB3 -0.00 0.01 -0.02 -0.04 1.79 1.74 2jorA16 LYS 42 HG2 -0.01 -0.07 -0.07 -0.04 1.46 1.27 2jorA16 LYS 42 HG3 -0.01 -0.03 -0.24 -0.04 1.46 1.14 2jorA16 LYS 42 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.63 2jorA16 LYS 42 HD3 -0.00 0.01 -0.09 -0.04 1.68 1.56 2jorA16 LYS 42 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.89 2jorA16 LYS 42 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2jorA16 SER 43 H -0.01 0.30 -0.11 -0.55 8.46 8.10 2jorA16 SER 43 HA -0.01 -0.03 0.45 -0.75 4.49 4.14 2jorA16 SER 43 HB2 -0.01 -0.08 0.11 -0.04 3.95 3.92 2jorA16 SER 43 HB3 -0.01 0.02 -0.43 -0.04 3.93 3.47 2jorA16 GLU 44 H -0.01 0.01 0.11 -0.55 8.60 8.16 2jorA16 GLU 44 HA -0.02 -0.08 0.40 -0.75 4.29 3.84 2jorA16 GLU 44 HB2 -0.02 -0.10 -0.15 -0.04 2.09 1.77 2jorA16 GLU 44 HB3 -0.03 0.60 0.23 -0.04 1.99 2.74 2jorA16 GLU 44 HG2 -0.04 0.01 0.09 -0.04 2.34 2.36 2jorA16 GLU 44 HG3 -0.03 -0.19 0.22 -0.04 2.34 2.29 2jorA16 ASP 45 H -0.03 0.06 0.16 -0.55 8.40 8.04 2jorA16 ASP 45 HA -0.02 0.10 0.77 -0.75 4.63 4.73 2jorA16 ASP 45 HB2 -0.02 -0.00 0.00 -0.04 2.71 2.66 2jorA16 ASP 45 HB3 -0.02 0.02 0.03 -0.04 2.70 2.69 2jorA16 GLY 46 H -0.03 0.20 0.12 -0.55 8.43 8.18 2jorA16 GLY 46 HA2 -0.09 0.14 0.36 -0.51 4.01 3.91 2jorA16 GLY 46 HA3 -0.10 0.05 0.23 -0.51 4.01 3.68 2jorA16 SER 47 H -0.16 0.19 0.09 -0.55 8.46 8.03 2jorA16 SER 47 HA -0.05 0.08 0.33 -0.75 4.49 4.10 2jorA16 SER 47 HB2 -0.14 0.02 0.13 -0.04 3.95 3.91 2jorA16 SER 47 HB3 -0.18 -0.04 0.05 -0.04 3.93 3.73 2jorA16 ASP 48 H -0.02 -0.06 -0.86 -0.55 8.40 6.92 2jorA16 ASP 48 HA 0.06 0.21 0.60 -0.75 4.63 4.74 2jorA16 ASP 48 HB2 0.21 -0.11 -0.15 -0.04 2.71 2.61 2jorA16 ASP 48 HB3 0.12 -0.11 -0.26 -0.04 2.70 2.41 2jorA16 CYS 49 H 0.02 0.32 -0.02 -0.55 8.50 8.28 2jorA16 CYS 49 HA 0.03 0.14 0.76 -0.75 4.58 4.76 2jorA16 CYS 49 HB2 -0.01 -0.17 0.07 -0.04 2.97 2.83 2jorA16 CYS 49 HB3 0.00 0.08 0.02 -0.04 2.97 3.03 2jorA16 GLY 50 H 0.02 0.10 0.14 -0.55 8.43 8.14 2jorA16 GLY 50 HA2 0.01 0.06 0.40 -0.51 4.01 3.98 2jorA16 GLY 50 HA3 0.01 -0.01 0.36 -0.51 4.01 3.86 2jorA16 ASP 51 H 0.01 0.10 0.36 -0.55 8.40 8.33 2jorA16 ASP 51 HA 0.01 -0.01 0.38 -0.75 4.63 4.25 2jorA16 ASP 51 HB2 0.02 0.03 0.11 -0.04 2.71 2.83 2jorA16 ASP 51 HB3 0.01 -0.02 0.14 -0.04 2.70 2.80 2jorA16 ALA 52 H 0.02 0.15 -1.69 -0.55 8.40 6.34 2jorA16 ALA 52 HA 0.03 0.11 0.49 -0.75 4.34 4.21 2jorA16 ALA 52 HB3 0.06 -0.01 -0.13 -0.04 1.41 1.28 2jorA16 ASP 53 H 0.07 0.28 -0.12 -0.55 8.40 8.08 2jorA16 ASP 53 HA 0.05 -0.01 0.50 -0.75 4.63 4.42 2jorA16 ASP 53 HB2 0.05 -0.04 -0.06 -0.04 2.71 2.63 2jorA16 ASP 53 HB3 0.05 0.13 -0.23 -0.04 2.70 2.62 2jorA16 PHE 54 H 0.13 0.30 0.21 -0.55 8.34 8.43 2jorA16 PHE 54 HA -0.04 -0.05 0.62 -0.75 4.62 4.40 2jorA16 PHE 54 HB2 -0.09 -0.09 0.11 -0.04 3.15 3.03 2jorA16 PHE 54 HB3 -0.13 0.01 0.22 -0.04 3.06 3.12 2jorA16 PHE 54 HD2 -0.19 0.02 0.06 -0.04 7.28 7.13 2jorA16 PHE 54 HE2 -0.31 0.02 0.01 -0.04 7.38 7.05 2jorA16 PHE 54 HZ -0.53 0.02 -0.00 -0.04 7.32 6.77 2jorA16 ASP 55 H -0.18 0.58 0.15 -0.55 8.40 8.40 2jorA16 ASP 55 HA -0.76 -0.03 0.51 -0.75 4.63 3.60 2jorA16 ASP 55 HB2 -0.18 0.25 -0.04 -0.04 2.71 2.70 2jorA16 ASP 55 HB3 -0.06 0.05 -0.21 -0.04 2.70 2.43 2jorA16 TRP 56 H -0.81 0.08 0.09 -0.55 7.97 6.79 2jorA16 TRP 56 HA 0.05 -0.02 -0.16 -0.75 4.62 3.73 2jorA16 TRP 56 HB2 0.04 -0.03 0.15 -0.04 3.23 3.34 2jorA16 TRP 56 HB3 0.08 0.01 0.15 -0.04 3.23 3.43 2jorA16 TRP 56 HD1 0.12 -0.01 -0.03 -0.04 7.22 7.26 2jorA16 TRP 56 HE1 0.20 0.11 -0.01 -0.04 10.20 10.46 2jorA16 TRP 56 HE3 -0.02 0.03 0.02 -0.04 7.59 7.58 2jorA16 TRP 56 HZ2 -0.07 0.06 0.03 -0.04 7.44 7.42 2jorA16 TRP 56 HZ3 -0.05 0.01 0.01 -0.04 7.13 7.07 2jorA16 TRP 56 HH2 -0.07 0.03 0.04 -0.04 7.19 7.14 2jorA16 HIS 57 H 0.43 -0.01 -0.04 -0.55 8.41 8.24 2jorA16 HIS 57 HA 0.09 -0.08 0.38 -0.75 4.63 4.27 2jorA16 HIS 57 HB2 0.05 -0.13 -0.32 -0.04 3.26 2.83 2jorA16 HIS 57 HB3 0.06 0.29 0.19 -0.04 3.20 3.70 2jorA16 HIS 57 HD2 -0.00 -0.00 -0.09 -0.04 6.97 6.83 2jorA16 HIS 57 HE1 -0.13 0.01 -0.09 -0.04 7.75 7.50 2jorA16 HIS 58 H 0.27 -0.13 0.19 -0.55 8.41 8.20 2jorA16 HIS 58 HA -0.06 0.08 0.34 -0.75 4.63 4.23 2jorA16 HIS 58 HB2 0.07 0.30 -0.11 -0.04 3.26 3.48 2jorA16 HIS 58 HB3 0.08 -0.06 -0.20 -0.04 3.20 2.98 2jorA16 HIS 58 HD2 -0.05 0.03 0.08 -0.04 6.97 6.98 2jorA16 HIS 58 HE1 0.01 -0.03 0.03 -0.04 7.75 7.72 2jorA16 THR 59 H 0.05 -0.15 0.23 -0.55 8.28 7.86 2jorA16 THR 59 HA -0.12 0.16 0.75 -0.75 4.39 4.42 2jorA16 THR 59 HB 0.03 0.12 0.05 -0.04 4.32 4.48 2jorA16 THR 59 HG23 -0.00 -0.00 -0.20 -0.04 1.22 0.98 2jorA16 PHE 60 H 0.25 0.14 0.14 -0.55 8.34 8.32 2jorA16 PHE 60 HA 0.02 0.08 0.64 -0.75 4.62 4.61 2jorA16 PHE 60 HB2 -0.01 0.02 0.11 -0.04 3.15 3.23 2jorA16 PHE 60 HB3 0.00 0.04 0.04 -0.04 3.06 3.10 2jorA16 PHE 60 HD2 -0.01 -0.00 0.02 -0.04 7.28 7.25 2jorA16 PHE 60 HE2 -0.01 0.00 -0.04 -0.04 7.38 7.30 2jorA16 PHE 60 HZ 0.01 0.00 -0.05 -0.04 7.32 7.24 2jorA16 PRO 61 HA 0.04 0.08 0.25 -0.51 4.44 4.30 2jorA16 PRO 61 HB2 0.05 0.02 -0.04 -0.04 2.28 2.26 2jorA16 PRO 61 HB3 0.03 -0.01 0.02 -0.04 2.02 2.02 2jorA16 PRO 61 HG2 0.09 0.04 0.00 -0.04 2.03 2.12 2jorA16 PRO 61 HG3 0.04 0.02 0.02 -0.04 2.03 2.08 2jorA16 PRO 61 HD2 0.25 0.10 0.18 -0.04 3.68 4.16 2jorA16 PRO 61 HD3 0.04 0.17 0.19 -0.04 3.65 4.00 2jorA16 SER 62 H 0.03 -0.10 0.19 -0.55 8.46 8.03 2jorA16 SER 62 HA 0.02 0.08 0.45 -0.75 4.49 4.29 2jorA16 SER 62 HB2 0.03 -0.11 -0.39 -0.04 3.95 3.44 2jorA16 SER 62 HB3 0.03 0.17 0.36 -0.04 3.93 4.45 2jorA16 ARG 63 H 0.01 -0.09 -0.02 -0.55 8.46 7.81 2jorA16 ARG 63 HA 0.01 0.04 0.47 -0.75 4.34 4.11 2jorA16 ARG 63 HB2 0.04 0.17 -0.32 -0.04 1.90 1.75 2jorA16 ARG 63 HB3 0.02 0.10 0.02 -0.04 1.80 1.90 2jorA16 ARG 63 HG2 0.00 0.00 0.11 -0.04 1.67 1.75 2jorA16 ARG 63 HG3 0.01 -0.04 0.12 -0.04 1.67 1.73 2jorA16 ARG 63 HD2 0.03 0.01 0.04 -0.04 3.22 3.25 2jorA16 ARG 63 HD3 0.02 -0.05 0.04 -0.04 3.22 3.19 2jorA16 GLY 64 H -0.00 0.03 0.09 -0.55 8.43 8.01 2jorA16 GLY 64 HA2 -0.02 -0.10 0.41 -0.51 4.01 3.79 2jorA16 GLY 64 HA3 -0.03 0.08 0.38 -0.51 4.01 3.94 2jorA16 ASN 65 H -0.02 -0.08 0.09 -0.55 8.53 7.97 2jorA16 ASN 65 HA -0.03 0.00 0.32 -0.75 4.76 4.30 2jorA16 ASN 65 HB2 -0.07 -0.02 -0.09 -0.04 2.88 2.65 2jorA16 ASN 65 HB3 -0.13 0.23 -0.01 -0.04 2.79 2.83 2jorA16 ASN 65 HD21 -0.18 0.10 0.01 -0.04 7.03 6.92 2jorA16 ASN 65 HD22 -0.15 0.00 0.03 -0.04 7.74 7.58 2jorA16 LEU 66 H -0.08 -0.04 0.16 -0.55 8.37 7.86 2jorA16 LEU 66 HA -0.03 0.37 0.67 -0.75 4.35 4.61 2jorA16 LEU 66 HB2 0.05 -0.07 0.11 -0.04 1.64 1.69 2jorA16 LEU 66 HB3 0.02 0.10 -0.22 -0.04 1.64 1.49 2jorA16 LEU 66 HG 0.07 -0.08 0.02 -0.04 1.64 1.60 2jorA16 LEU 66 HD13 0.22 0.01 -0.03 -0.04 0.93 1.09 2jorA16 LEU 66 HD23 0.03 0.09 0.02 -0.04 0.89 0.99 2jorA16 ASP 67 H -0.31 0.02 0.09 -0.55 8.40 7.65 2jorA16 ASP 67 HA -1.29 -0.15 0.38 -0.75 4.63 2.81 2jorA16 ASP 67 HB2 -0.47 0.11 0.05 -0.04 2.71 2.37 2jorA16 ASP 67 HB3 -1.14 0.00 0.04 -0.04 2.70 1.57 2jorA16 ASP 68 H -0.38 -0.13 0.11 -0.55 8.40 7.45 2jorA16 ASP 68 HA 0.03 0.18 0.65 -0.75 4.63 4.74 2jorA16 ASP 68 HB2 0.29 -0.18 -0.17 -0.04 2.71 2.61 2jorA16 ASP 68 HB3 0.22 0.07 -0.10 -0.04 2.70 2.85 2jorA16 PHE 69 H 0.49 0.04 -0.02 -0.55 8.34 8.30 2jorA16 PHE 69 HA 0.18 -0.04 0.49 -0.75 4.62 4.50 2jorA16 PHE 69 HB2 -0.03 0.18 -0.01 -0.04 3.15 3.25 2jorA16 PHE 69 HB3 -0.06 0.02 0.02 -0.04 3.06 2.99 2jorA16 PHE 69 HD2 -0.13 -0.02 0.05 -0.04 7.28 7.15 2jorA16 PHE 69 HE2 -0.20 -0.05 -0.06 -0.04 7.38 7.04 2jorA16 PHE 69 HZ -0.23 -0.05 -0.04 -0.04 7.32 6.96 2jorA16 PHE 70 H 0.00 0.02 0.06 -0.55 8.34 7.87 2jorA16 PHE 70 HA -0.30 0.43 0.01 -0.75 4.62 4.00 2jorA16 PHE 70 HB2 -0.95 -0.14 0.05 -0.04 3.15 2.08 2jorA16 PHE 70 HB3 -1.15 -0.15 -0.01 -0.04 3.06 1.71 2jorA16 PHE 70 HD2 -0.41 -0.08 -0.01 -0.04 7.28 6.74 2jorA16 PHE 70 HE2 -0.04 0.03 -0.05 -0.04 7.38 7.28 2jorA16 PHE 70 HZ -0.05 0.03 -0.04 -0.04 7.32 7.22 2jorA16 HIS 71 H -0.04 0.03 0.14 -0.55 8.41 8.00 2jorA16 HIS 71 HA 0.03 -0.05 0.26 -0.75 4.63 4.12 2jorA16 HIS 71 HB2 -0.61 -0.13 -0.30 -0.04 3.26 2.18 2jorA16 HIS 71 HB3 -0.59 0.23 0.05 -0.04 3.20 2.86 2jorA16 HIS 71 HD2 -0.07 -0.01 -0.03 -0.04 6.97 6.82 2jorA16 HIS 71 HE1 0.04 0.01 0.02 -0.04 7.75 7.77 2jorA16 ARG 72 H -0.05 -0.00 -0.85 -0.55 8.46 7.01 2jorA16 ARG 72 HA 0.08 0.04 0.31 -0.75 4.34 4.02 2jorA16 ARG 72 HB2 0.03 -0.03 0.20 -0.04 1.90 2.06 2jorA16 ARG 72 HB3 0.01 -0.06 -0.01 -0.04 1.80 1.70 2jorA16 ARG 72 HG2 0.16 0.18 0.17 -0.04 1.67 2.15 2jorA16 ARG 72 HG3 0.08 0.29 0.26 -0.04 1.67 2.27 2jorA16 ARG 72 HD2 0.06 -0.03 0.07 -0.04 3.22 3.28 2jorA16 ARG 72 HD3 -0.01 -0.03 0.06 -0.04 3.22 3.20 2jorA16 ASP 73 H -0.00 0.17 0.30 -0.55 8.40 8.32 2jorA16 ASP 73 HA 0.04 -0.02 0.84 -0.75 4.63 4.74 2jorA16 ASP 73 HB2 0.02 -0.06 0.08 -0.04 2.71 2.71 2jorA16 ASP 73 HB3 0.06 0.01 0.11 -0.04 2.70 2.84 2jorA16 LYS 74 H 0.00 0.17 0.12 -0.55 8.42 8.17 2jorA16 LYS 74 HA -0.02 -0.04 0.40 -0.75 4.32 3.90 2jorA16 LYS 74 HB2 -0.02 0.25 0.16 -0.04 1.87 2.21 2jorA16 LYS 74 HB3 -0.01 -0.12 0.06 -0.04 1.79 1.68 2jorA16 LYS 74 HG2 0.00 0.06 0.05 -0.04 1.46 1.53 2jorA16 LYS 74 HG3 0.00 -0.10 -0.36 -0.04 1.46 0.96 2jorA16 LYS 74 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.60 2jorA16 LYS 74 HD3 -0.00 0.05 -0.03 -0.04 1.68 1.66 2jorA16 LYS 74 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2jorA16 LYS 74 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 2jorA16 ASP 75 H -0.05 0.11 -0.08 -0.55 8.40 7.84 2jorA16 ASP 75 HA -0.07 0.12 0.50 -0.75 4.63 4.42 2jorA16 ASP 75 HB2 -0.07 0.15 -0.34 -0.04 2.71 2.41 2jorA16 ASP 75 HB3 -0.09 -0.02 -0.02 -0.04 2.70 2.54 2jorA16 ASP 76 H -0.04 0.09 -0.02 -0.55 8.40 7.89 2jorA16 ASP 76 HA -0.32 0.16 0.54 -0.75 4.63 4.26 2jorA16 ASP 76 HB2 0.15 -0.14 0.10 -0.04 2.71 2.78 2jorA16 ASP 76 HB3 0.10 0.06 0.03 -0.04 2.70 2.85 2jorA16 PHE 77 H 0.09 -0.29 0.01 -0.55 8.34 7.60 2jorA16 PHE 77 HA 0.06 0.22 0.51 -0.75 4.62 4.65 2jorA16 PHE 77 HB2 0.07 -0.11 -0.09 -0.04 3.15 2.99 2jorA16 PHE 77 HB3 0.07 0.02 0.04 -0.04 3.06 3.15 2jorA16 PHE 77 HD2 0.04 -0.10 -0.11 -0.04 7.28 7.07 2jorA16 PHE 77 HE2 0.03 -0.05 -0.01 -0.04 7.38 7.31 2jorA16 PHE 77 HZ 0.02 -0.04 0.00 -0.04 7.32 7.27 2jorA16 PHE 78 H 0.20 -0.27 -0.01 -0.55 8.34 7.71 2jorA16 PHE 78 HA 0.02 0.21 0.50 -0.75 4.62 4.59 2jorA16 PHE 78 HB2 0.07 0.21 -0.14 -0.04 3.15 3.25 2jorA16 PHE 78 HB3 0.06 -0.21 0.06 -0.04 3.06 2.93 2jorA16 PHE 78 HD2 0.01 -0.04 0.05 -0.04 7.28 7.26 2jorA16 PHE 78 HE2 -0.01 0.00 -0.02 -0.04 7.38 7.32 2jorA16 PHE 78 HZ -0.02 -0.00 -0.02 -0.04 7.32 7.24 2jorA16 THR 79 H 0.45 0.14 0.05 -0.55 8.28 8.37 2jorA16 THR 79 HA -0.14 0.14 0.22 -0.75 4.39 3.86 2jorA16 THR 79 HB 0.22 0.03 0.10 -0.04 4.32 4.63 2jorA16 THR 79 HG23 0.14 -0.01 0.05 -0.04 1.22 1.36