============================================================================= 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 -2.750 -2.973 12.362 -99.200 -91.000 PHE 54 1.000 -9.618 4.081 2.918 -99.200 -91.000 TRP 56 1.040 -4.446 1.983 -6.482 -99.200 -91.000 TRP6 56 1.020 -6.359 1.092 -7.617 -99.200 -91.000 HIS 57 0.900 -0.891 5.078 -0.712 -99.200 -91.000 HIS 58 0.900 2.212 3.079 -10.033 -99.200 -91.000 PHE 60 1.000 6.185 6.982 -5.781 -99.200 -91.000 PHE 69 1.000 -2.219 8.912 -7.380 -99.200 -91.000 PHE 70 1.000 -1.730 13.818 -2.879 -99.200 -91.000 HIS 71 0.900 -8.686 9.928 -9.571 -99.200 -91.000 PHE 77 1.000 -18.751 6.110 -15.706 -99.200 -91.000 PHE 78 1.000 -17.405 11.532 -20.823 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jorA14 MET 1 HA 0.02 -0.13 0.23 -0.75 4.52 3.89 2jorA14 MET 1 HB2 0.03 -0.03 0.14 -0.04 2.15 2.24 2jorA14 MET 1 HB3 0.02 0.03 0.03 -0.04 2.03 2.06 2jorA14 MET 1 HG2 0.02 -0.02 0.05 -0.04 2.63 2.64 2jorA14 MET 1 HG3 0.03 -0.02 0.06 -0.04 2.56 2.59 2jorA14 MET 1 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 2jorA14 ILE 2 H 0.01 0.01 0.07 -0.55 8.25 7.79 2jorA14 ILE 2 HA 0.01 0.08 0.36 -0.75 4.18 3.88 2jorA14 ILE 2 HB 0.01 -0.11 0.14 -0.04 1.89 1.88 2jorA14 ILE 2 HG12 0.01 -0.01 0.07 -0.04 1.49 1.51 2jorA14 ILE 2 HG13 0.01 0.00 -0.23 -0.04 1.21 0.95 2jorA14 ILE 2 HG23 0.01 0.01 0.05 -0.04 0.93 0.96 2jorA14 ILE 2 HD13 0.01 -0.00 -0.03 -0.04 0.88 0.82 2jorA14 ASP 3 H 0.01 0.16 0.10 -0.55 8.40 8.11 2jorA14 ASP 3 HA 0.01 0.03 0.44 -0.75 4.63 4.36 2jorA14 ASP 3 HB2 0.01 0.28 -0.19 -0.04 2.71 2.77 2jorA14 ASP 3 HB3 0.01 -0.06 -0.09 -0.04 2.70 2.51 2jorA14 ASN 4 H 0.01 0.16 0.06 -0.55 8.53 8.21 2jorA14 ASN 4 HA 0.00 0.01 0.42 -0.75 4.76 4.44 2jorA14 ASN 4 HB2 0.00 0.01 0.22 -0.04 2.88 3.07 2jorA14 ASN 4 HB3 0.00 0.02 0.08 -0.04 2.79 2.85 2jorA14 ASN 4 HD21 0.00 0.02 0.00 -0.04 7.03 7.01 2jorA14 ASN 4 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 2jorA14 GLU 5 H 0.00 0.26 0.28 -0.55 8.60 8.59 2jorA14 GLU 5 HA -0.00 0.00 0.48 -0.75 4.29 4.02 2jorA14 GLU 5 HB2 -0.00 0.14 -0.30 -0.04 2.09 1.88 2jorA14 GLU 5 HB3 -0.00 -0.02 -0.10 -0.04 1.99 1.82 2jorA14 GLU 5 HG2 -0.01 0.08 -0.29 -0.04 2.34 2.08 2jorA14 GLU 5 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.33 2jorA14 LYS 6 H -0.00 0.12 0.09 -0.55 8.42 8.08 2jorA14 LYS 6 HA 0.00 0.03 0.54 -0.75 4.32 4.13 2jorA14 LYS 6 HB2 0.00 -0.03 0.12 -0.04 1.87 1.92 2jorA14 LYS 6 HB3 -0.00 0.01 0.09 -0.04 1.79 1.84 2jorA14 LYS 6 HG2 0.00 0.23 -0.11 -0.04 1.46 1.54 2jorA14 LYS 6 HG3 0.00 -0.05 0.09 -0.04 1.46 1.46 2jorA14 LYS 6 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 2jorA14 LYS 6 HD3 0.00 -0.00 -0.00 -0.04 1.68 1.64 2jorA14 LYS 6 HE2 0.00 0.07 0.01 -0.04 2.99 3.03 2jorA14 LYS 6 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 2jorA14 VAL 7 H 0.00 0.09 0.21 -0.55 8.24 7.99 2jorA14 VAL 7 HA -0.00 -0.06 0.38 -0.75 4.13 3.69 2jorA14 VAL 7 HB 0.01 0.02 0.19 -0.04 2.12 2.29 2jorA14 VAL 7 HG13 0.01 0.00 0.05 -0.04 0.97 0.99 2jorA14 VAL 7 HG23 0.02 -0.03 -0.07 -0.04 0.95 0.82 2jorA14 THR 8 H -0.01 0.02 0.12 -0.55 8.28 7.86 2jorA14 THR 8 HA 0.00 0.09 0.47 -0.75 4.39 4.20 2jorA14 THR 8 HB -0.01 -0.08 -0.00 -0.04 4.32 4.19 2jorA14 THR 8 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.10 2jorA14 SER 9 H -0.02 0.08 0.14 -0.55 8.46 8.11 2jorA14 SER 9 HA -0.03 0.14 0.66 -0.75 4.49 4.51 2jorA14 SER 9 HB2 -0.04 -0.04 0.10 -0.04 3.95 3.92 2jorA14 SER 9 HB3 -0.04 0.03 0.01 -0.04 3.93 3.89 2jorA14 GLY 10 H -0.04 0.13 0.14 -0.55 8.43 8.11 2jorA14 GLY 10 HA2 -0.07 0.00 0.37 -0.51 4.01 3.80 2jorA14 GLY 10 HA3 -0.26 0.06 0.39 -0.51 4.01 3.69 2jorA14 HIS 11 H -0.44 0.32 0.09 -0.55 8.41 7.84 2jorA14 HIS 11 HA -0.01 -0.08 0.33 -0.75 4.63 4.12 2jorA14 HIS 11 HB2 -0.02 -0.05 0.00 -0.04 3.26 3.16 2jorA14 HIS 11 HB3 -0.02 0.15 0.05 -0.04 3.20 3.34 2jorA14 HIS 11 HD2 -0.02 -0.00 -0.22 -0.04 6.97 6.68 2jorA14 HIS 11 HE1 -0.03 -0.06 0.03 -0.04 7.75 7.65 2jorA14 THR 12 H 0.02 0.03 0.07 -0.55 8.28 7.85 2jorA14 THR 12 HA 0.00 -0.05 0.37 -0.75 4.39 3.96 2jorA14 THR 12 HB 0.08 0.21 0.07 -0.04 4.32 4.64 2jorA14 THR 12 HG23 0.02 -0.01 0.04 -0.04 1.22 1.22 2jorA14 THR 13 H -0.06 -0.02 -0.04 -0.55 8.28 7.61 2jorA14 THR 13 HA -0.09 -0.04 0.22 -0.75 4.39 3.72 2jorA14 THR 13 HB -0.04 0.20 0.16 -0.04 4.32 4.60 2jorA14 THR 13 HG23 -0.06 0.00 0.07 -0.04 1.22 1.19 2jorA14 THR 14 H -0.11 0.04 0.14 -0.55 8.28 7.80 2jorA14 THR 14 HA -0.13 -0.07 0.41 -0.75 4.39 3.85 2jorA14 THR 14 HB 0.03 0.28 -0.02 -0.04 4.32 4.56 2jorA14 THR 14 HG23 0.05 -0.03 -0.04 -0.04 1.22 1.16 2jorA14 THR 15 H -0.22 0.10 0.09 -0.55 8.28 7.70 2jorA14 THR 15 HA -0.17 0.22 0.78 -0.75 4.39 4.47 2jorA14 THR 15 HB -0.12 0.02 -0.00 -0.04 4.32 4.17 2jorA14 THR 15 HG23 -0.19 -0.01 -0.44 -0.04 1.22 0.54 2jorA14 ARG 16 H -0.08 0.27 0.17 -0.55 8.46 8.27 2jorA14 ARG 16 HA -0.12 0.11 0.83 -0.75 4.34 4.41 2jorA14 ARG 16 HB2 -0.05 0.02 -0.01 -0.04 1.90 1.82 2jorA14 ARG 16 HB3 -0.07 0.04 0.08 -0.04 1.80 1.81 2jorA14 ARG 16 HG2 -0.10 0.09 -0.20 -0.04 1.67 1.42 2jorA14 ARG 16 HG3 -0.06 -0.09 -0.57 -0.04 1.67 0.90 2jorA14 ARG 16 HD2 -0.04 0.04 -0.08 -0.04 3.22 3.10 2jorA14 ARG 16 HD3 -0.03 0.02 -0.12 -0.04 3.22 3.05 2jorA14 ARG 17 H -0.08 0.26 0.16 -0.55 8.46 8.25 2jorA14 ARG 17 HA -0.05 0.12 0.16 -0.75 4.34 3.81 2jorA14 ARG 17 HB2 -0.03 -0.05 0.03 -0.04 1.90 1.81 2jorA14 ARG 17 HB3 -0.04 -0.00 -0.29 -0.04 1.80 1.43 2jorA14 ARG 17 HG2 -0.04 0.04 -0.08 -0.04 1.67 1.55 2jorA14 ARG 17 HG3 -0.03 -0.06 -0.06 -0.04 1.67 1.48 2jorA14 ARG 17 HD2 -0.02 -0.04 0.00 -0.04 3.22 3.11 2jorA14 ARG 17 HD3 -0.03 0.01 0.05 -0.04 3.22 3.22 2jorA14 SER 18 H -0.06 -0.05 -0.43 -0.55 8.46 7.37 2jorA14 SER 18 HA -0.02 0.16 0.54 -0.75 4.49 4.42 2jorA14 SER 18 HB2 -0.02 0.04 -0.04 -0.04 3.95 3.89 2jorA14 SER 18 HB3 -0.03 -0.06 -0.02 -0.04 3.93 3.78 2jorA14 CYS 19 H -0.03 0.01 -0.01 -0.55 8.50 7.92 2jorA14 CYS 19 HA -0.05 0.28 0.75 -0.75 4.58 4.81 2jorA14 CYS 19 HB2 0.03 0.11 0.02 -0.04 2.97 3.08 2jorA14 CYS 19 HB3 -0.04 -0.11 0.17 -0.04 2.97 2.94 2jorA14 SER 20 H -0.22 0.05 0.13 -0.55 8.46 7.87 2jorA14 SER 20 HA -0.20 0.09 0.53 -0.75 4.49 4.16 2jorA14 SER 20 HB2 -0.98 0.01 0.07 -0.04 3.95 3.01 2jorA14 SER 20 HB3 -0.39 0.04 -0.00 -0.04 3.93 3.54 2jorA14 LYS 21 H -0.18 0.35 0.15 -0.55 8.42 8.19 2jorA14 LYS 21 HA -0.34 0.14 0.75 -0.75 4.32 4.12 2jorA14 LYS 21 HB2 -0.13 -0.10 0.23 -0.04 1.87 1.83 2jorA14 LYS 21 HB3 -0.14 0.05 0.04 -0.04 1.79 1.70 2jorA14 LYS 21 HG2 -0.19 0.08 -0.64 -0.04 1.46 0.67 2jorA14 LYS 21 HG3 -0.16 -0.11 0.03 -0.04 1.46 1.18 2jorA14 LYS 21 HD2 -0.21 0.02 0.01 -0.04 1.69 1.48 2jorA14 LYS 21 HD3 -0.28 0.10 0.07 -0.04 1.68 1.53 2jorA14 LYS 21 HE2 -0.15 -0.14 -0.02 -0.04 2.99 2.63 2jorA14 LYS 21 HE3 -0.33 0.11 0.07 -0.04 2.99 2.79 2jorA14 VAL 22 H -0.17 0.23 0.03 -0.55 8.24 7.78 2jorA14 VAL 22 HA 0.00 0.15 0.90 -0.75 4.13 4.43 2jorA14 VAL 22 HB 0.12 0.01 -0.13 -0.04 2.12 2.08 2jorA14 VAL 22 HG13 0.11 -0.01 -0.20 -0.04 0.97 0.82 2jorA14 VAL 22 HG23 0.37 0.01 0.00 -0.04 0.95 1.29 2jorA14 ILE 23 H 0.01 0.41 -0.04 -0.55 8.25 8.08 2jorA14 ILE 23 HA 0.05 0.15 0.80 -0.75 4.18 4.43 2jorA14 ILE 23 HB 0.01 0.01 0.11 -0.04 1.89 1.98 2jorA14 ILE 23 HG12 0.02 0.01 -0.10 -0.04 1.49 1.38 2jorA14 ILE 23 HG13 0.02 0.10 -0.20 -0.04 1.21 1.08 2jorA14 ILE 23 HG23 0.04 -0.01 -0.19 -0.04 0.93 0.73 2jorA14 ILE 23 HD13 -0.04 -0.04 -0.31 -0.04 0.88 0.45 2jorA14 THR 24 H 0.05 0.20 -0.03 -0.55 8.28 7.95 2jorA14 THR 24 HA 0.02 0.38 1.02 -0.75 4.39 5.05 2jorA14 THR 24 HB -0.01 0.02 -0.07 -0.04 4.32 4.22 2jorA14 THR 24 HG23 0.01 -0.00 -0.26 -0.04 1.22 0.93 2jorA14 LYS 25 H 0.02 0.77 0.22 -0.55 8.42 8.87 2jorA14 LYS 25 HA 0.04 0.13 0.90 -0.75 4.32 4.63 2jorA14 LYS 25 HB2 0.02 -0.07 0.16 -0.04 1.87 1.94 2jorA14 LYS 25 HB3 0.03 0.04 0.00 -0.04 1.79 1.82 2jorA14 LYS 25 HG2 0.05 0.06 -0.33 -0.04 1.46 1.21 2jorA14 LYS 25 HG3 0.03 -0.01 -0.24 -0.04 1.46 1.20 2jorA14 LYS 25 HD2 0.03 0.03 -0.05 -0.04 1.69 1.66 2jorA14 LYS 25 HD3 0.04 0.04 -0.10 -0.04 1.68 1.62 2jorA14 LYS 25 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 2jorA14 LYS 25 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2jorA14 THR 26 H 0.02 0.21 0.09 -0.55 8.28 8.05 2jorA14 THR 26 HA 0.01 0.18 0.99 -0.75 4.39 4.81 2jorA14 THR 26 HB 0.01 0.05 -0.04 -0.04 4.32 4.29 2jorA14 THR 26 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.98 2jorA14 VAL 27 H 0.01 0.55 0.25 -0.55 8.24 8.49 2jorA14 VAL 27 HA 0.01 0.14 0.88 -0.75 4.13 4.40 2jorA14 VAL 27 HB 0.01 -0.07 0.19 -0.04 2.12 2.21 2jorA14 VAL 27 HG13 0.01 0.01 -0.11 -0.04 0.97 0.83 2jorA14 VAL 27 HG23 0.01 0.03 -0.15 -0.04 0.95 0.79 2jorA14 THR 28 H 0.01 0.22 0.09 -0.55 8.28 8.05 2jorA14 THR 28 HA 0.01 0.19 0.89 -0.75 4.39 4.73 2jorA14 THR 28 HB 0.01 -0.01 0.16 -0.04 4.32 4.44 2jorA14 THR 28 HG23 0.01 0.00 -0.15 -0.04 1.22 1.03 2jorA14 ASN 29 H 0.00 0.54 0.16 -0.55 8.53 8.69 2jorA14 ASN 29 HA 0.00 0.13 0.80 -0.75 4.76 4.94 2jorA14 ASN 29 HB2 0.00 -0.10 0.18 -0.04 2.88 2.92 2jorA14 ASN 29 HB3 0.00 0.01 0.07 -0.04 2.79 2.84 2jorA14 ASN 29 HD21 0.00 -0.05 -0.07 -0.04 7.03 6.88 2jorA14 ASN 29 HD22 0.00 0.01 -0.11 -0.04 7.74 7.61 2jorA14 ALA 30 H 0.00 0.26 0.17 -0.55 8.40 8.29 2jorA14 ALA 30 HA 0.00 0.09 0.31 -0.75 4.34 3.99 2jorA14 ALA 30 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 2jorA14 ASP 31 H 0.00 -0.05 -0.91 -0.55 8.40 6.89 2jorA14 ASP 31 HA 0.00 0.11 0.43 -0.75 4.63 4.41 2jorA14 ASP 31 HB2 0.00 -0.06 0.03 -0.04 2.71 2.64 2jorA14 ASP 31 HB3 0.00 0.03 0.12 -0.04 2.70 2.82 2jorA14 GLY 32 H 0.00 0.33 -0.66 -0.55 8.43 7.55 2jorA14 GLY 32 HA2 0.00 -0.01 0.25 -0.51 4.01 3.74 2jorA14 GLY 32 HA3 0.00 0.13 0.71 -0.51 4.01 4.34 2jorA14 ARG 33 H 0.00 0.07 -0.12 -0.55 8.46 7.86 2jorA14 ARG 33 HA 0.00 0.17 0.74 -0.75 4.34 4.50 2jorA14 ARG 33 HB2 0.00 -0.07 0.06 -0.04 1.90 1.85 2jorA14 ARG 33 HB3 0.00 -0.02 -0.03 -0.04 1.80 1.71 2jorA14 ARG 33 HG2 0.00 0.01 -0.01 -0.04 1.67 1.62 2jorA14 ARG 33 HG3 0.00 0.07 -0.19 -0.04 1.67 1.51 2jorA14 ARG 33 HD2 0.00 0.02 -0.04 -0.04 3.22 3.16 2jorA14 ARG 33 HD3 0.00 0.00 -0.07 -0.04 3.22 3.11 2jorA14 THR 34 H 0.00 0.19 0.09 -0.55 8.28 8.01 2jorA14 THR 34 HA 0.00 0.21 0.78 -0.75 4.39 4.63 2jorA14 THR 34 HB 0.00 -0.02 0.04 -0.04 4.32 4.30 2jorA14 THR 34 HG23 0.00 -0.00 -0.15 -0.04 1.22 1.03 2jorA14 GLU 35 H 0.00 0.38 0.27 -0.55 8.60 8.70 2jorA14 GLU 35 HA 0.00 0.19 0.91 -0.75 4.29 4.64 2jorA14 GLU 35 HB2 0.00 -0.01 -0.01 -0.04 2.09 2.04 2jorA14 GLU 35 HB3 0.00 -0.02 0.07 -0.04 1.99 2.00 2jorA14 GLU 35 HG2 0.00 0.03 0.08 -0.04 2.34 2.41 2jorA14 GLU 35 HG3 0.00 0.01 -0.02 -0.04 2.34 2.29 2jorA14 THR 36 H 0.00 0.22 0.12 -0.55 8.28 8.07 2jorA14 THR 36 HA 0.01 0.19 0.99 -0.75 4.39 4.83 2jorA14 THR 36 HB 0.00 -0.00 0.09 -0.04 4.32 4.37 2jorA14 THR 36 HG23 0.00 -0.01 -0.25 -0.04 1.22 0.93 2jorA14 THR 37 H 0.01 0.62 0.24 -0.55 8.28 8.60 2jorA14 THR 37 HA 0.01 0.11 0.78 -0.75 4.39 4.53 2jorA14 THR 37 HB 0.01 -0.06 0.22 -0.04 4.32 4.45 2jorA14 THR 37 HG23 0.01 -0.00 -0.03 -0.04 1.22 1.16 2jorA14 LYS 38 H 0.01 0.21 0.06 -0.55 8.42 8.14 2jorA14 LYS 38 HA 0.01 0.35 0.92 -0.75 4.32 4.85 2jorA14 LYS 38 HB2 0.01 -0.02 0.10 -0.04 1.87 1.92 2jorA14 LYS 38 HB3 0.01 -0.01 -0.14 -0.04 1.79 1.61 2jorA14 LYS 38 HG2 0.01 0.07 -0.01 -0.04 1.46 1.48 2jorA14 LYS 38 HG3 0.01 -0.01 0.13 -0.04 1.46 1.55 2jorA14 LYS 38 HD2 0.00 -0.01 -0.08 -0.04 1.69 1.57 2jorA14 LYS 38 HD3 0.00 0.02 0.01 -0.04 1.68 1.66 2jorA14 LYS 38 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 2jorA14 LYS 38 HE3 0.01 -0.02 0.05 -0.04 2.99 2.99 2jorA14 GLU 39 H 0.01 0.27 -0.03 -0.55 8.60 8.31 2jorA14 GLU 39 HA 0.00 0.10 0.59 -0.75 4.29 4.22 2jorA14 GLU 39 HB2 0.00 -0.03 0.08 -0.04 2.09 2.11 2jorA14 GLU 39 HB3 -0.00 -0.01 0.20 -0.04 1.99 2.13 2jorA14 GLU 39 HG2 -0.01 -0.02 -0.18 -0.04 2.34 2.10 2jorA14 GLU 39 HG3 -0.00 0.03 -0.04 -0.04 2.34 2.29 2jorA14 VAL 40 H 0.00 0.31 0.20 -0.55 8.24 8.20 2jorA14 VAL 40 HA -0.00 0.16 0.95 -0.75 4.13 4.49 2jorA14 VAL 40 HB 0.02 -0.02 -0.05 -0.04 2.12 2.04 2jorA14 VAL 40 HG13 0.03 0.01 -0.20 -0.04 0.97 0.77 2jorA14 VAL 40 HG23 0.01 0.01 0.12 -0.04 0.95 1.04 2jorA14 VAL 41 H -0.04 0.57 0.21 -0.55 8.24 8.43 2jorA14 VAL 41 HA -0.02 0.16 0.84 -0.75 4.13 4.36 2jorA14 VAL 41 HB -0.04 -0.01 -0.03 -0.04 2.12 2.00 2jorA14 VAL 41 HG13 -0.02 0.01 -0.23 -0.04 0.97 0.69 2jorA14 VAL 41 HG23 -0.05 -0.02 0.02 -0.04 0.95 0.87 2jorA14 LYS 42 H -0.02 0.22 -0.00 -0.55 8.42 8.07 2jorA14 LYS 42 HA -0.07 0.05 0.81 -0.75 4.32 4.36 2jorA14 LYS 42 HB2 -0.01 -0.01 0.06 -0.04 1.87 1.87 2jorA14 LYS 42 HB3 -0.02 0.14 -0.09 -0.04 1.79 1.78 2jorA14 LYS 42 HG2 -0.06 -0.07 -0.09 -0.04 1.46 1.20 2jorA14 LYS 42 HG3 -0.01 -0.09 -0.34 -0.04 1.46 0.98 2jorA14 LYS 42 HD2 0.04 0.02 -0.09 -0.04 1.69 1.61 2jorA14 LYS 42 HD3 0.05 0.03 -0.09 -0.04 1.68 1.63 2jorA14 LYS 42 HE2 0.15 -0.03 -0.12 -0.04 2.99 2.95 2jorA14 LYS 42 HE3 0.09 -0.02 -0.14 -0.04 2.99 2.88 2jorA14 SER 43 H -0.05 0.10 -0.25 -0.55 8.46 7.72 2jorA14 SER 43 HA -0.02 -0.06 0.33 -0.75 4.49 3.98 2jorA14 SER 43 HB2 -0.02 -0.09 0.14 -0.04 3.95 3.94 2jorA14 SER 43 HB3 -0.04 0.05 -0.20 -0.04 3.93 3.71 2jorA14 GLU 44 H -0.01 -0.00 0.17 -0.55 8.60 8.21 2jorA14 GLU 44 HA -0.00 -0.04 0.37 -0.75 4.29 3.86 2jorA14 GLU 44 HB2 -0.01 -0.00 0.12 -0.04 2.09 2.16 2jorA14 GLU 44 HB3 -0.00 -0.03 0.04 -0.04 1.99 1.95 2jorA14 GLU 44 HG2 -0.00 -0.01 0.07 -0.04 2.34 2.35 2jorA14 GLU 44 HG3 -0.00 -0.00 0.10 -0.04 2.34 2.39 2jorA14 ASP 45 H 0.00 -0.04 0.12 -0.55 8.40 7.94 2jorA14 ASP 45 HA 0.01 -0.13 0.39 -0.75 4.63 4.14 2jorA14 ASP 45 HB2 -0.00 0.28 0.01 -0.04 2.71 2.96 2jorA14 ASP 45 HB3 0.00 -0.09 0.02 -0.04 2.70 2.60 2jorA14 GLY 46 H 0.01 -0.01 0.07 -0.55 8.43 7.95 2jorA14 GLY 46 HA2 0.01 0.07 0.30 -0.51 4.01 3.88 2jorA14 GLY 46 HA3 0.02 -0.11 0.40 -0.51 4.01 3.81 2jorA14 SER 47 H 0.01 0.02 0.12 -0.55 8.46 8.07 2jorA14 SER 47 HA -0.02 -0.12 0.43 -0.75 4.49 4.02 2jorA14 SER 47 HB2 0.00 -0.04 0.18 -0.04 3.95 4.05 2jorA14 SER 47 HB3 0.01 0.03 0.12 -0.04 3.93 4.04 2jorA14 ASP 48 H -0.03 -0.32 0.32 -0.55 8.40 7.83 2jorA14 ASP 48 HA -0.01 0.04 0.37 -0.75 4.63 4.28 2jorA14 ASP 48 HB2 -0.01 -0.10 0.16 -0.04 2.71 2.72 2jorA14 ASP 48 HB3 -0.01 0.25 -0.17 -0.04 2.70 2.73 2jorA14 CYS 49 H -0.04 -0.25 0.28 -0.55 8.50 7.95 2jorA14 CYS 49 HA -0.02 0.26 0.90 -0.75 4.58 4.97 2jorA14 CYS 49 HB2 -0.05 -0.06 0.16 -0.04 2.97 2.98 2jorA14 CYS 49 HB3 -0.08 -0.20 -0.03 -0.04 2.97 2.62 2jorA14 GLY 50 H -0.03 0.19 0.13 -0.55 8.43 8.17 2jorA14 GLY 50 HA2 -0.05 0.15 0.42 -0.51 4.01 4.02 2jorA14 GLY 50 HA3 -0.04 0.06 0.31 -0.51 4.01 3.83 2jorA14 ASP 51 H -0.13 0.04 -0.03 -0.55 8.40 7.73 2jorA14 ASP 51 HA -0.23 0.09 0.29 -0.75 4.63 4.02 2jorA14 ASP 51 HB2 -0.94 -0.15 -0.13 -0.04 2.71 1.45 2jorA14 ASP 51 HB3 -1.04 0.08 -0.07 -0.04 2.70 1.63 2jorA14 ALA 52 H -0.21 -0.13 -0.76 -0.55 8.40 6.75 2jorA14 ALA 52 HA -0.11 -0.03 0.33 -0.75 4.34 3.77 2jorA14 ALA 52 HB3 -0.11 0.04 0.12 -0.04 1.41 1.42 2jorA14 ASP 53 H -0.14 -0.01 0.09 -0.55 8.40 7.80 2jorA14 ASP 53 HA -0.15 -0.09 0.43 -0.75 4.63 4.06 2jorA14 ASP 53 HB2 -0.01 -0.04 -0.08 -0.04 2.71 2.55 2jorA14 ASP 53 HB3 -0.06 0.20 0.09 -0.04 2.70 2.88 2jorA14 PHE 54 H 0.08 -0.05 -0.01 -0.55 8.34 7.80 2jorA14 PHE 54 HA -0.03 0.08 0.22 -0.75 4.62 4.14 2jorA14 PHE 54 HB2 -0.14 0.03 0.02 -0.04 3.15 3.02 2jorA14 PHE 54 HB3 -0.04 -0.02 0.13 -0.04 3.06 3.09 2jorA14 PHE 54 HD2 -0.07 -0.01 0.04 -0.04 7.28 7.20 2jorA14 PHE 54 HE2 -0.04 0.00 -0.01 -0.04 7.38 7.29 2jorA14 PHE 54 HZ -0.04 0.01 -0.00 -0.04 7.32 7.24 2jorA14 ASP 55 H 0.26 0.08 0.12 -0.55 8.40 8.31 2jorA14 ASP 55 HA 0.25 -0.03 0.32 -0.75 4.63 4.42 2jorA14 ASP 55 HB2 0.46 0.00 0.20 -0.04 2.71 3.33 2jorA14 ASP 55 HB3 0.14 0.04 0.03 -0.04 2.70 2.87 2jorA14 TRP 56 H 0.41 0.13 0.12 -0.55 7.97 8.09 2jorA14 TRP 56 HA -0.10 0.05 0.55 -0.75 4.62 4.36 2jorA14 TRP 56 HB2 -0.03 0.09 0.12 -0.04 3.23 3.37 2jorA14 TRP 56 HB3 -0.27 -0.02 0.23 -0.04 3.23 3.12 2jorA14 TRP 56 HD1 -0.10 0.31 -0.14 -0.04 7.22 7.25 2jorA14 TRP 56 HE1 -0.05 -0.07 -0.04 -0.04 10.20 10.00 2jorA14 TRP 56 HE3 -0.03 0.12 -0.02 -0.04 7.59 7.63 2jorA14 TRP 56 HZ2 -0.03 -0.04 -0.07 -0.04 7.44 7.26 2jorA14 TRP 56 HZ3 -0.03 -0.04 -0.04 -0.04 7.13 6.98 2jorA14 TRP 56 HH2 -0.03 -0.03 -0.04 -0.04 7.19 7.04 2jorA14 HIS 57 H -0.12 0.29 0.13 -0.55 8.41 8.16 2jorA14 HIS 57 HA 0.33 0.06 0.21 -0.75 4.63 4.48 2jorA14 HIS 57 HB2 0.19 -0.06 0.01 -0.04 3.26 3.36 2jorA14 HIS 57 HB3 0.26 -0.07 0.05 -0.04 3.20 3.40 2jorA14 HIS 57 HD2 0.08 -0.04 0.08 -0.04 6.97 7.05 2jorA14 HIS 57 HE1 0.05 -0.16 0.12 -0.04 7.75 7.71 2jorA14 HIS 58 H 0.39 0.14 0.12 -0.55 8.41 8.51 2jorA14 HIS 58 HA -0.03 0.10 0.71 -0.75 4.63 4.66 2jorA14 HIS 58 HB2 -0.26 0.13 -0.18 -0.04 3.26 2.91 2jorA14 HIS 58 HB3 -0.30 -0.03 -0.02 -0.04 3.20 2.80 2jorA14 HIS 58 HD2 -0.29 0.00 -0.08 -0.04 6.97 6.56 2jorA14 HIS 58 HE1 -0.15 -0.03 0.01 -0.04 7.75 7.53 2jorA14 THR 59 H -0.61 0.12 0.08 -0.55 8.28 7.33 2jorA14 THR 59 HA -0.08 0.03 0.41 -0.75 4.39 3.99 2jorA14 THR 59 HB -0.45 0.00 0.08 -0.04 4.32 3.91 2jorA14 THR 59 HG23 -0.08 0.04 -0.13 -0.04 1.22 1.01 2jorA14 PHE 60 H 0.16 0.07 0.25 -0.55 8.34 8.26 2jorA14 PHE 60 HA 0.01 0.23 0.81 -0.75 4.62 4.92 2jorA14 PHE 60 HB2 0.02 -0.20 0.13 -0.04 3.15 3.05 2jorA14 PHE 60 HB3 0.03 0.13 0.01 -0.04 3.06 3.18 2jorA14 PHE 60 HD2 0.06 -0.06 0.12 -0.04 7.28 7.36 2jorA14 PHE 60 HE2 0.13 -0.05 0.06 -0.04 7.38 7.48 2jorA14 PHE 60 HZ 0.18 0.02 -0.00 -0.04 7.32 7.48 2jorA14 PRO 61 HA 0.03 0.01 0.35 -0.51 4.44 4.33 2jorA14 PRO 61 HB2 0.05 0.05 0.15 -0.04 2.28 2.48 2jorA14 PRO 61 HB3 0.02 0.01 0.08 -0.04 2.02 2.10 2jorA14 PRO 61 HG2 0.07 0.03 0.09 -0.04 2.03 2.18 2jorA14 PRO 61 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 2jorA14 PRO 61 HD2 0.15 0.10 0.17 -0.04 3.68 4.06 2jorA14 PRO 61 HD3 -0.03 0.25 0.19 -0.04 3.65 4.03 2jorA14 SER 62 H 0.06 0.23 0.39 -0.55 8.46 8.59 2jorA14 SER 62 HA 0.04 -0.01 0.40 -0.75 4.49 4.17 2jorA14 SER 62 HB2 0.03 0.13 -0.04 -0.04 3.95 4.03 2jorA14 SER 62 HB3 0.02 -0.04 0.22 -0.04 3.93 4.09 2jorA14 ARG 63 H 0.09 0.14 -0.35 -0.55 8.46 7.79 2jorA14 ARG 63 HA 0.01 0.05 0.52 -0.75 4.34 4.17 2jorA14 ARG 63 HB2 0.07 0.30 -0.30 -0.04 1.90 1.92 2jorA14 ARG 63 HB3 0.15 -0.10 -0.06 -0.04 1.80 1.75 2jorA14 ARG 63 HG2 -0.04 -0.07 -0.16 -0.04 1.67 1.37 2jorA14 ARG 63 HG3 0.01 0.02 0.06 -0.04 1.67 1.71 2jorA14 ARG 63 HD2 0.09 0.05 -0.02 -0.04 3.22 3.30 2jorA14 ARG 63 HD3 0.07 -0.04 -0.02 -0.04 3.22 3.19 2jorA14 GLY 64 H -0.04 0.17 0.09 -0.55 8.43 8.11 2jorA14 GLY 64 HA2 -0.11 0.05 0.31 -0.51 4.01 3.75 2jorA14 GLY 64 HA3 -0.29 0.11 0.82 -0.51 4.01 4.14 2jorA14 ASN 65 H -0.17 0.07 0.09 -0.55 8.53 7.97 2jorA14 ASN 65 HA 0.04 0.12 0.48 -0.75 4.76 4.64 2jorA14 ASN 65 HB2 -0.01 0.10 -0.22 -0.04 2.88 2.71 2jorA14 ASN 65 HB3 -0.02 -0.02 -0.03 -0.04 2.79 2.68 2jorA14 ASN 65 HD21 0.03 0.05 0.07 -0.04 7.03 7.13 2jorA14 ASN 65 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.69 2jorA14 LEU 66 H 0.13 0.13 0.10 -0.55 8.37 8.18 2jorA14 LEU 66 HA 0.50 0.06 0.38 -0.75 4.35 4.55 2jorA14 LEU 66 HB2 0.20 0.07 -0.41 -0.04 1.64 1.46 2jorA14 LEU 66 HB3 0.42 0.02 0.24 -0.04 1.64 2.27 2jorA14 LEU 66 HG 0.32 -0.07 -0.16 -0.04 1.64 1.70 2jorA14 LEU 66 HD13 0.20 0.03 -0.14 -0.04 0.93 0.98 2jorA14 LEU 66 HD23 0.17 -0.01 -0.04 -0.04 0.89 0.97 2jorA14 ASP 67 H -0.12 -0.06 0.02 -0.55 8.40 7.70 2jorA14 ASP 67 HA -0.14 0.03 0.29 -0.75 4.63 4.06 2jorA14 ASP 67 HB2 -0.00 0.05 0.03 -0.04 2.71 2.74 2jorA14 ASP 67 HB3 -0.04 0.03 0.11 -0.04 2.70 2.77 2jorA14 ASP 68 H -0.20 0.03 0.17 -0.55 8.40 7.85 2jorA14 ASP 68 HA -0.63 0.02 0.42 -0.75 4.63 3.68 2jorA14 ASP 68 HB2 -0.26 0.00 0.13 -0.04 2.71 2.54 2jorA14 ASP 68 HB3 -0.20 -0.00 0.11 -0.04 2.70 2.57 2jorA14 PHE 69 H 0.28 -0.03 -0.01 -0.55 8.34 8.04 2jorA14 PHE 69 HA 0.04 0.20 0.47 -0.75 4.62 4.58 2jorA14 PHE 69 HB2 0.31 0.10 -0.69 -0.04 3.15 2.83 2jorA14 PHE 69 HB3 0.18 -0.22 -0.09 -0.04 3.06 2.89 2jorA14 PHE 69 HD2 0.24 -0.04 -0.08 -0.04 7.28 7.35 2jorA14 PHE 69 HE2 0.08 0.02 -0.05 -0.04 7.38 7.39 2jorA14 PHE 69 HZ -0.02 -0.01 -0.03 -0.04 7.32 7.22 2jorA14 PHE 70 H -0.60 0.19 -0.03 -0.55 8.34 7.34 2jorA14 PHE 70 HA 0.05 0.09 0.57 -0.75 4.62 4.57 2jorA14 PHE 70 HB2 -0.31 -0.01 0.07 -0.04 3.15 2.85 2jorA14 PHE 70 HB3 -0.07 -0.00 0.16 -0.04 3.06 3.11 2jorA14 PHE 70 HD2 -0.18 -0.08 -0.12 -0.04 7.28 6.86 2jorA14 PHE 70 HE2 -0.02 -0.04 -0.03 -0.04 7.38 7.25 2jorA14 PHE 70 HZ -0.01 -0.08 -0.03 -0.04 7.32 7.16 2jorA14 HIS 71 H 0.34 0.03 -0.01 -0.55 8.41 8.21 2jorA14 HIS 71 HA 0.15 0.10 0.46 -0.75 4.63 4.57 2jorA14 HIS 71 HB2 0.25 0.11 -0.11 -0.04 3.26 3.46 2jorA14 HIS 71 HB3 0.50 -0.07 0.07 -0.04 3.20 3.65 2jorA14 HIS 71 HD2 0.07 -0.02 0.08 -0.04 6.97 7.06 2jorA14 HIS 71 HE1 0.01 -0.05 0.03 -0.04 7.75 7.70 2jorA14 ARG 72 H 0.08 -0.06 0.09 -0.55 8.46 8.01 2jorA14 ARG 72 HA 0.09 0.18 0.44 -0.75 4.34 4.29 2jorA14 ARG 72 HB2 -0.09 0.12 0.07 -0.04 1.90 1.96 2jorA14 ARG 72 HB3 -0.05 -0.03 0.08 -0.04 1.80 1.76 2jorA14 ARG 72 HG2 0.04 -0.17 0.07 -0.04 1.67 1.57 2jorA14 ARG 72 HG3 -0.02 -0.02 0.06 -0.04 1.67 1.65 2jorA14 ARG 72 HD2 -0.09 0.14 -0.00 -0.04 3.22 3.23 2jorA14 ARG 72 HD3 -0.01 -0.09 0.00 -0.04 3.22 3.08 2jorA14 ASP 73 H -0.04 0.70 0.32 -0.55 8.40 8.83 2jorA14 ASP 73 HA -0.04 -0.26 0.20 -0.75 4.63 3.78 2jorA14 ASP 73 HB2 -0.09 0.02 -0.17 -0.04 2.71 2.43 2jorA14 ASP 73 HB3 -0.13 0.22 -0.03 -0.04 2.70 2.72 2jorA14 LYS 74 H -0.02 -0.12 0.17 -0.55 8.42 7.91 2jorA14 LYS 74 HA 0.11 0.29 0.73 -0.75 4.32 4.69 2jorA14 LYS 74 HB2 0.06 -0.01 0.03 -0.04 1.87 1.91 2jorA14 LYS 74 HB3 0.21 0.09 -0.14 -0.04 1.79 1.91 2jorA14 LYS 74 HG2 0.04 -0.12 0.11 -0.04 1.46 1.45 2jorA14 LYS 74 HG3 0.00 0.02 -0.01 -0.04 1.46 1.43 2jorA14 LYS 74 HD2 0.12 0.04 -0.02 -0.04 1.69 1.79 2jorA14 LYS 74 HD3 0.25 0.03 -0.04 -0.04 1.68 1.88 2jorA14 LYS 74 HE2 0.04 -0.05 0.05 -0.04 2.99 2.99 2jorA14 LYS 74 HE3 0.04 0.01 0.06 -0.04 2.99 3.05 2jorA14 ASP 75 H -0.05 -0.09 0.20 -0.55 8.40 7.92 2jorA14 ASP 75 HA -0.36 0.03 0.62 -0.75 4.63 4.17 2jorA14 ASP 75 HB2 -0.08 -0.04 0.15 -0.04 2.71 2.70 2jorA14 ASP 75 HB3 -0.04 -0.00 0.21 -0.04 2.70 2.82 2jorA14 ASP 76 H -0.58 -0.13 0.29 -0.55 8.40 7.43 2jorA14 ASP 76 HA 0.01 0.06 0.54 -0.75 4.63 4.49 2jorA14 ASP 76 HB2 -0.06 0.00 -0.11 -0.04 2.71 2.50 2jorA14 ASP 76 HB3 0.01 0.12 -0.03 -0.04 2.70 2.76 2jorA14 PHE 77 H -0.59 -0.20 0.23 -0.55 8.34 7.23 2jorA14 PHE 77 HA -0.26 -0.04 0.36 -0.75 4.62 3.93 2jorA14 PHE 77 HB2 0.04 0.33 -0.02 -0.04 3.15 3.45 2jorA14 PHE 77 HB3 -0.02 -0.16 0.23 -0.04 3.06 3.06 2jorA14 PHE 77 HD2 -0.03 0.08 -0.14 -0.04 7.28 7.15 2jorA14 PHE 77 HE2 0.00 0.01 -0.03 -0.04 7.38 7.33 2jorA14 PHE 77 HZ 0.01 -0.00 -0.00 -0.04 7.32 7.28 2jorA14 PHE 78 H 0.08 -0.02 0.18 -0.55 8.34 8.02 2jorA14 PHE 78 HA 0.08 0.01 0.41 -0.75 4.62 4.36 2jorA14 PHE 78 HB2 0.07 0.00 0.06 -0.04 3.15 3.24 2jorA14 PHE 78 HB3 0.05 -0.03 0.09 -0.04 3.06 3.13 2jorA14 PHE 78 HD2 0.06 0.01 0.08 -0.04 7.28 7.39 2jorA14 PHE 78 HE2 0.04 0.00 0.03 -0.04 7.38 7.42 2jorA14 PHE 78 HZ 0.05 0.00 0.02 -0.04 7.32 7.35 2jorA14 THR 79 H 0.19 -0.01 0.08 -0.55 8.28 8.00 2jorA14 THR 79 HA 0.09 0.00 0.21 -0.75 4.39 3.93 2jorA14 THR 79 HB 0.08 -0.02 0.05 -0.04 4.32 4.39 2jorA14 THR 79 HG23 0.12 -0.04 -0.16 -0.04 1.22 1.10