============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 5 0.840 3.154 18.022 -3.955 -99.200 -91.000 TYR 34 0.840 -13.232 0.879 -23.028 -99.200 -91.000 TRP 49 1.040 -15.966 22.856 -8.458 -99.200 -91.000 TRP6 49 1.020 -17.667 21.544 -9.505 -99.200 -91.000 HIS 60 0.900 -14.467 20.529 9.702 -99.200 -91.000 TYR 65 0.840 -19.995 17.103 -9.939 -99.200 -91.000 TRP 66 1.040 -14.558 12.688 -11.777 -99.200 -91.000 TRP6 66 1.020 -15.889 11.262 -10.393 -99.200 -91.000 TYR 82 0.840 -8.776 20.980 2.302 -99.200 -91.000 HIS 93 0.900 3.713 38.171 -2.481 -99.200 -91.000 HIS 94 0.900 8.210 42.990 1.117 -99.200 -91.000 HIS 95 0.900 9.470 36.609 0.035 -99.200 -91.000 HIS 96 0.900 3.999 36.486 8.794 -99.200 -91.000 HIS 97 0.900 10.679 40.394 9.706 -99.200 -91.000 HIS 98 0.900 11.362 37.394 12.331 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kpsA8 MET 1 HA -0.03 0.02 0.17 -0.75 4.52 3.92 2kpsA8 MET 1 HB2 -0.02 0.03 -0.02 -0.04 2.15 2.10 2kpsA8 MET 1 HB3 -0.02 -0.00 0.04 -0.04 2.03 2.01 2kpsA8 MET 1 HG2 -0.02 -0.05 0.05 -0.04 2.63 2.57 2kpsA8 MET 1 HG3 -0.02 0.02 -0.11 -0.04 2.56 2.41 2kpsA8 MET 1 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.03 2kpsA8 LYS 2 H -0.03 0.20 0.08 -0.55 8.42 8.12 2kpsA8 LYS 2 HA -0.04 0.08 0.41 -0.75 4.32 4.01 2kpsA8 LYS 2 HB2 -0.03 0.01 -0.03 -0.04 1.87 1.77 2kpsA8 LYS 2 HB3 -0.02 -0.00 0.08 -0.04 1.79 1.81 2kpsA8 LYS 2 HG2 -0.02 0.06 0.12 -0.04 1.46 1.58 2kpsA8 LYS 2 HG3 -0.04 -0.09 -0.08 -0.04 1.46 1.22 2kpsA8 LYS 2 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.59 2kpsA8 LYS 2 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 2kpsA8 LYS 2 HE2 -0.01 0.04 0.02 -0.04 2.99 3.00 2kpsA8 LYS 2 HE3 -0.01 -0.06 0.00 -0.04 2.99 2.87 2kpsA8 THR 3 H -0.05 0.04 -0.18 -0.55 8.28 7.54 2kpsA8 THR 3 HA -0.06 -0.07 0.32 -0.75 4.39 3.83 2kpsA8 THR 3 HB -0.08 0.18 -0.03 -0.04 4.32 4.34 2kpsA8 THR 3 HG23 -0.08 -0.01 -0.06 -0.04 1.22 1.03 2kpsA8 LEU 4 H -0.07 0.00 0.03 -0.55 8.37 7.79 2kpsA8 LEU 4 HA -0.25 0.23 0.49 -0.75 4.35 4.07 2kpsA8 LEU 4 HB2 -0.01 -0.02 0.02 -0.04 1.64 1.59 2kpsA8 LEU 4 HB3 0.02 -0.05 0.12 -0.04 1.64 1.69 2kpsA8 LEU 4 HG -0.03 -0.08 -0.05 -0.04 1.64 1.44 2kpsA8 LEU 4 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 2kpsA8 LEU 4 HD23 -0.03 0.04 -0.12 -0.04 0.89 0.74 2kpsA8 TYR 5 H 0.03 0.17 0.09 -0.55 8.29 8.02 2kpsA8 TYR 5 HA 0.00 0.13 0.45 -0.75 4.56 4.38 2kpsA8 TYR 5 HB2 0.01 0.00 0.15 -0.04 3.06 3.17 2kpsA8 TYR 5 HB3 0.01 0.02 0.18 -0.04 2.98 3.15 2kpsA8 TYR 5 HD2 0.00 -0.04 0.06 -0.04 7.15 7.14 2kpsA8 TYR 5 HE2 0.00 0.03 0.03 -0.04 6.85 6.87 2kpsA8 ASP 6 H -0.00 0.51 -1.02 -0.55 8.40 7.34 2kpsA8 ASP 6 HA 0.05 0.10 0.41 -0.75 4.63 4.43 2kpsA8 ASP 6 HB2 -0.00 0.06 -0.02 -0.04 2.71 2.71 2kpsA8 ASP 6 HB3 0.01 0.01 0.12 -0.04 2.70 2.81 2kpsA8 LEU 7 H 0.05 -0.01 -0.93 -0.55 8.37 6.93 2kpsA8 LEU 7 HA 0.04 0.20 0.65 -0.75 4.35 4.49 2kpsA8 LEU 7 HB2 0.01 -0.07 0.09 -0.04 1.64 1.63 2kpsA8 LEU 7 HB3 0.02 -0.00 0.05 -0.04 1.64 1.66 2kpsA8 LEU 7 HG 0.00 0.16 -0.42 -0.04 1.64 1.34 2kpsA8 LEU 7 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.71 2kpsA8 LEU 7 HD23 -0.03 0.02 -0.08 -0.04 0.89 0.77 2kpsA8 PRO 8 HA 0.07 -0.00 0.46 -0.51 4.44 4.45 2kpsA8 PRO 8 HB2 0.04 0.03 0.08 -0.04 2.28 2.39 2kpsA8 PRO 8 HB3 0.05 0.03 0.11 -0.04 2.02 2.17 2kpsA8 PRO 8 HG2 0.05 0.03 0.09 -0.04 2.03 2.16 2kpsA8 PRO 8 HG3 0.04 0.01 0.05 -0.04 2.03 2.09 2kpsA8 PRO 8 HD2 0.05 0.17 -0.19 -0.04 3.68 3.68 2kpsA8 PRO 8 HD3 0.06 0.23 -0.15 -0.04 3.65 3.75 2kpsA8 ILE 9 H 0.06 0.13 0.25 -0.55 8.25 8.14 2kpsA8 ILE 9 HA 0.08 0.12 0.44 -0.75 4.18 4.07 2kpsA8 ILE 9 HB 0.05 -0.03 -0.03 -0.04 1.89 1.84 2kpsA8 ILE 9 HG12 0.07 -0.03 -0.12 -0.04 1.49 1.37 2kpsA8 ILE 9 HG13 0.05 0.21 -0.03 -0.04 1.21 1.41 2kpsA8 ILE 9 HG23 0.07 0.00 -0.16 -0.04 0.93 0.81 2kpsA8 ILE 9 HD13 0.05 -0.01 -0.09 -0.04 0.88 0.79 2kpsA8 VAL 10 H 0.11 0.18 0.06 -0.55 8.24 8.05 2kpsA8 VAL 10 HA 0.06 0.16 0.82 -0.75 4.13 4.41 2kpsA8 VAL 10 HB 0.18 0.02 0.16 -0.04 2.12 2.44 2kpsA8 VAL 10 HG13 0.09 -0.01 -0.08 -0.04 0.97 0.92 2kpsA8 VAL 10 HG23 0.08 0.04 -0.08 -0.04 0.95 0.94 2kpsA8 LEU 11 H 0.05 0.21 0.06 -0.55 8.37 8.15 2kpsA8 LEU 11 HA 0.11 0.16 0.91 -0.75 4.35 4.78 2kpsA8 LEU 11 HB2 -0.01 -0.01 -0.15 -0.04 1.64 1.43 2kpsA8 LEU 11 HB3 -0.00 -0.03 0.11 -0.04 1.64 1.68 2kpsA8 LEU 11 HG 0.08 0.13 -0.26 -0.04 1.64 1.55 2kpsA8 LEU 11 HD13 0.14 0.01 -0.25 -0.04 0.93 0.79 2kpsA8 LEU 11 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 2kpsA8 ARG 12 H 0.26 0.50 0.18 -0.55 8.46 8.85 2kpsA8 ARG 12 HA 0.09 0.13 0.64 -0.75 4.34 4.45 2kpsA8 ARG 12 HB2 0.34 0.07 0.03 -0.04 1.90 2.29 2kpsA8 ARG 12 HB3 0.08 -0.13 0.16 -0.04 1.80 1.87 2kpsA8 ARG 12 HG2 0.07 0.03 -0.06 -0.04 1.67 1.67 2kpsA8 ARG 12 HG3 0.28 -0.03 -0.11 -0.04 1.67 1.76 2kpsA8 ARG 12 HD2 -0.09 0.04 -0.05 -0.04 3.22 3.07 2kpsA8 ARG 12 HD3 -0.35 0.01 -0.07 -0.04 3.22 2.77 2kpsA8 ASN 13 H 0.07 0.15 0.12 -0.55 8.53 8.32 2kpsA8 ASN 13 HA 0.05 0.04 0.25 -0.75 4.76 4.35 2kpsA8 ASN 13 HB2 0.11 -0.20 -0.16 -0.04 2.88 2.59 2kpsA8 ASN 13 HB3 0.07 0.03 -0.06 -0.04 2.79 2.79 2kpsA8 ASN 13 HD21 0.05 0.03 -0.00 -0.04 7.03 7.06 2kpsA8 ASN 13 HD22 0.05 0.04 -0.02 -0.04 7.74 7.77 2kpsA8 LEU 14 H 0.05 -0.00 -0.27 -0.55 8.37 7.59 2kpsA8 LEU 14 HA 0.05 0.23 0.63 -0.75 4.35 4.51 2kpsA8 LEU 14 HB2 0.03 -0.09 0.04 -0.04 1.64 1.59 2kpsA8 LEU 14 HB3 0.03 0.16 -0.07 -0.04 1.64 1.72 2kpsA8 LEU 14 HG 0.05 0.08 -0.26 -0.04 1.64 1.47 2kpsA8 LEU 14 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.89 2kpsA8 LEU 14 HD23 0.05 0.01 -0.18 -0.04 0.89 0.73 2kpsA8 PRO 15 HA 0.02 -0.01 0.36 -0.51 4.44 4.30 2kpsA8 PRO 15 HB2 0.02 -0.09 0.03 -0.04 2.28 2.20 2kpsA8 PRO 15 HB3 0.01 0.01 0.10 -0.04 2.02 2.11 2kpsA8 PRO 15 HG2 0.02 0.13 0.09 -0.04 2.03 2.23 2kpsA8 PRO 15 HG3 0.02 -0.00 0.12 -0.04 2.03 2.13 2kpsA8 PRO 15 HD2 0.04 0.09 0.18 -0.04 3.68 3.94 2kpsA8 PRO 15 HD3 0.03 0.41 0.33 -0.04 3.65 4.39 2kpsA8 GLU 16 H 0.01 0.12 0.21 -0.55 8.60 8.40 2kpsA8 GLU 16 HA 0.01 0.16 0.43 -0.75 4.29 4.13 2kpsA8 GLU 16 HB2 0.01 -0.03 0.09 -0.04 2.09 2.11 2kpsA8 GLU 16 HB3 0.01 0.02 0.13 -0.04 1.99 2.11 2kpsA8 GLU 16 HG2 0.00 0.05 0.09 -0.04 2.34 2.45 2kpsA8 GLU 16 HG3 0.01 -0.04 0.14 -0.04 2.34 2.41 2kpsA8 ASP 17 H 0.01 -0.05 -0.67 -0.55 8.40 7.14 2kpsA8 ASP 17 HA 0.01 0.12 0.69 -0.75 4.63 4.69 2kpsA8 ASP 17 HB2 0.01 -0.01 -0.02 -0.04 2.71 2.65 2kpsA8 ASP 17 HB3 0.01 0.01 0.10 -0.04 2.70 2.78 2kpsA8 LEU 18 H 0.02 0.72 -0.19 -0.55 8.37 8.37 2kpsA8 LEU 18 HA 0.02 0.06 0.83 -0.75 4.35 4.50 2kpsA8 LEU 18 HB2 0.02 -0.08 -0.17 -0.04 1.64 1.37 2kpsA8 LEU 18 HB3 0.03 0.02 0.01 -0.04 1.64 1.66 2kpsA8 LEU 18 HG 0.04 0.10 -0.11 -0.04 1.64 1.63 2kpsA8 LEU 18 HD13 0.04 0.02 -0.26 -0.04 0.93 0.69 2kpsA8 LEU 18 HD23 0.05 -0.01 -0.15 -0.04 0.89 0.74 2kpsA8 VAL 19 H 0.02 0.41 0.16 -0.55 8.24 8.29 2kpsA8 VAL 19 HA 0.01 0.12 0.62 -0.75 4.13 4.12 2kpsA8 VAL 19 HB -0.00 -0.01 0.08 -0.04 2.12 2.15 2kpsA8 VAL 19 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.72 2kpsA8 VAL 19 HG23 0.01 -0.02 -0.22 -0.04 0.95 0.67 2kpsA8 LEU 20 H -0.01 0.13 0.13 -0.55 8.37 8.07 2kpsA8 LEU 20 HA -0.03 0.15 0.78 -0.75 4.35 4.50 2kpsA8 LEU 20 HB2 -0.06 0.01 0.06 -0.04 1.64 1.60 2kpsA8 LEU 20 HB3 -0.09 -0.01 -0.09 -0.04 1.64 1.40 2kpsA8 LEU 20 HG -0.23 0.04 -0.04 -0.04 1.64 1.38 2kpsA8 LEU 20 HD13 -0.29 0.00 -0.09 -0.04 0.93 0.50 2kpsA8 LEU 20 HD23 -0.32 -0.01 0.12 -0.04 0.89 0.64 2kpsA8 GLU 21 H -0.03 0.28 0.26 -0.55 8.60 8.56 2kpsA8 GLU 21 HA -0.01 0.07 0.44 -0.75 4.29 4.04 2kpsA8 GLU 21 HB2 0.00 -0.00 -0.01 -0.04 2.09 2.04 2kpsA8 GLU 21 HB3 0.02 -0.01 0.04 -0.04 1.99 2.00 2kpsA8 GLU 21 HG2 0.02 0.25 0.30 -0.04 2.34 2.86 2kpsA8 GLU 21 HG3 -0.02 -0.00 0.15 -0.04 2.34 2.42 2kpsA8 LYS 22 H -0.06 0.12 0.01 -0.55 8.42 7.94 2kpsA8 LYS 22 HA -0.04 0.08 0.22 -0.75 4.32 3.82 2kpsA8 LYS 22 HB2 -0.03 -0.07 -0.44 -0.04 1.87 1.29 2kpsA8 LYS 22 HB3 -0.05 0.02 -0.12 -0.04 1.79 1.60 2kpsA8 LYS 22 HG2 -0.04 -0.06 0.12 -0.04 1.46 1.44 2kpsA8 LYS 22 HG3 -0.02 0.21 0.29 -0.04 1.46 1.89 2kpsA8 LYS 22 HD2 -0.02 -0.06 0.04 -0.04 1.69 1.61 2kpsA8 LYS 22 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 2kpsA8 LYS 22 HE2 -0.04 -0.01 -0.06 -0.04 2.99 2.84 2kpsA8 LYS 22 HE3 -0.07 0.00 0.00 -0.04 2.99 2.88 2kpsA8 PRO 23 HA -0.05 0.03 0.36 -0.51 4.44 4.27 2kpsA8 PRO 23 HB2 -0.11 0.01 0.24 -0.04 2.28 2.38 2kpsA8 PRO 23 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 2kpsA8 PRO 23 HG2 -0.08 0.03 0.11 -0.04 2.03 2.05 2kpsA8 PRO 23 HG3 -0.04 0.05 0.09 -0.04 2.03 2.09 2kpsA8 PRO 23 HD2 -0.08 0.12 0.16 -0.04 3.68 3.83 2kpsA8 PRO 23 HD3 -0.05 0.12 0.16 -0.04 3.65 3.84 2kpsA8 LEU 24 H -0.07 0.20 0.33 -0.55 8.37 8.28 2kpsA8 LEU 24 HA 0.09 0.16 0.76 -0.75 4.35 4.61 2kpsA8 LEU 24 HB2 0.00 0.05 0.09 -0.04 1.64 1.73 2kpsA8 LEU 24 HB3 0.06 -0.02 0.24 -0.04 1.64 1.87 2kpsA8 LEU 24 HG 0.08 0.01 0.00 -0.04 1.64 1.68 2kpsA8 LEU 24 HD13 0.10 -0.03 0.08 -0.04 0.93 1.04 2kpsA8 LEU 24 HD23 0.11 0.02 -0.02 -0.04 0.89 0.96 2kpsA8 PRO 25 HA 0.08 0.12 0.48 -0.51 4.44 4.61 2kpsA8 PRO 25 HB2 0.06 0.10 0.11 -0.04 2.28 2.50 2kpsA8 PRO 25 HB3 0.05 -0.05 0.09 -0.04 2.02 2.07 2kpsA8 PRO 25 HG2 0.14 -0.15 0.10 -0.04 2.03 2.08 2kpsA8 PRO 25 HG3 0.10 0.00 0.06 -0.04 2.03 2.15 2kpsA8 PRO 25 HD2 0.20 0.30 -0.15 -0.04 3.68 3.98 2kpsA8 PRO 25 HD3 0.06 -0.09 -0.43 -0.04 3.65 3.15 2kpsA8 GLU 26 H 0.08 0.10 0.04 -0.55 8.60 8.27 2kpsA8 GLU 26 HA -0.03 0.03 0.28 -0.75 4.29 3.81 2kpsA8 GLU 26 HB2 -0.02 -0.05 -0.04 -0.04 2.09 1.94 2kpsA8 GLU 26 HB3 0.01 0.08 -0.10 -0.04 1.99 1.94 2kpsA8 GLU 26 HG2 -0.06 -0.01 0.04 -0.04 2.34 2.27 2kpsA8 GLU 26 HG3 -0.14 0.08 0.01 -0.04 2.34 2.25 2kpsA8 VAL 27 H 0.00 -0.01 -0.22 -0.55 8.24 7.47 2kpsA8 VAL 27 HA -0.01 0.16 0.74 -0.75 4.13 4.27 2kpsA8 VAL 27 HB -0.01 -0.06 -0.08 -0.04 2.12 1.93 2kpsA8 VAL 27 HG13 -0.02 0.09 -0.11 -0.04 0.97 0.90 2kpsA8 VAL 27 HG23 0.04 0.00 -0.19 -0.04 0.95 0.76 2kpsA8 SER 28 H -0.03 0.14 0.17 -0.55 8.46 8.18 2kpsA8 SER 28 HA -0.05 0.11 0.55 -0.75 4.49 4.35 2kpsA8 SER 28 HB2 -0.05 -0.04 0.06 -0.04 3.95 3.89 2kpsA8 SER 28 HB3 -0.05 -0.01 0.04 -0.04 3.93 3.87 2kpsA8 VAL 29 H -0.07 0.23 0.17 -0.55 8.24 8.02 2kpsA8 VAL 29 HA -0.15 0.12 0.70 -0.75 4.13 4.06 2kpsA8 VAL 29 HB -0.10 0.01 0.01 -0.04 2.12 1.99 2kpsA8 VAL 29 HG13 -0.21 -0.06 -0.00 -0.04 0.97 0.65 2kpsA8 VAL 29 HG23 -0.12 0.07 -0.33 -0.04 0.95 0.53 2kpsA8 THR 30 H -0.16 0.20 0.06 -0.55 8.28 7.84 2kpsA8 THR 30 HA -0.08 0.21 0.74 -0.75 4.39 4.50 2kpsA8 THR 30 HB -0.08 -0.04 0.11 -0.04 4.32 4.27 2kpsA8 THR 30 HG23 -0.05 0.01 0.06 -0.04 1.22 1.19 2kpsA8 ILE 31 H -0.13 0.15 -0.02 -0.55 8.25 7.70 2kpsA8 ILE 31 HA -0.09 0.16 0.92 -0.75 4.18 4.42 2kpsA8 ILE 31 HB -0.18 0.01 0.00 -0.04 1.89 1.68 2kpsA8 ILE 31 HG12 -0.29 -0.17 -0.03 -0.04 1.49 0.96 2kpsA8 ILE 31 HG13 -0.46 0.09 -0.01 -0.04 1.21 0.78 2kpsA8 ILE 31 HG23 -0.07 0.06 0.01 -0.04 0.93 0.89 2kpsA8 ILE 31 HD13 -0.16 0.11 -0.01 -0.04 0.88 0.78 2kpsA8 ARG 32 H -0.06 0.21 0.23 -0.55 8.46 8.28 2kpsA8 ARG 32 HA -0.06 0.18 0.70 -0.75 4.34 4.40 2kpsA8 ARG 32 HB2 -0.10 -0.00 0.11 -0.04 1.90 1.87 2kpsA8 ARG 32 HB3 -0.07 0.08 -0.14 -0.04 1.80 1.63 2kpsA8 ARG 32 HG2 -0.07 -0.01 0.01 -0.04 1.67 1.56 2kpsA8 ARG 32 HG3 -0.11 -0.03 -0.16 -0.04 1.67 1.32 2kpsA8 ARG 32 HD2 -0.11 0.00 -0.05 -0.04 3.22 3.02 2kpsA8 ARG 32 HD3 -0.07 0.03 -0.06 -0.04 3.22 3.08 2kpsA8 ALA 33 H -0.08 0.30 0.16 -0.55 8.40 8.23 2kpsA8 ALA 33 HA -0.09 0.09 0.53 -0.75 4.34 4.11 2kpsA8 ALA 33 HB3 0.04 0.02 -0.17 -0.04 1.41 1.25 2kpsA8 TYR 34 H 0.19 0.10 0.11 -0.55 8.29 8.14 2kpsA8 TYR 34 HA 0.01 0.21 0.52 -0.75 4.56 4.54 2kpsA8 TYR 34 HB2 0.01 -0.08 0.16 -0.04 3.06 3.11 2kpsA8 TYR 34 HB3 0.01 -0.02 0.08 -0.04 2.98 3.01 2kpsA8 TYR 34 HD2 0.01 -0.02 0.05 -0.04 7.15 7.15 2kpsA8 TYR 34 HE2 0.01 0.05 -0.01 -0.04 6.85 6.87 2kpsA8 PRO 35 HA 0.03 0.13 0.30 -0.51 4.44 4.40 2kpsA8 PRO 35 HB2 0.05 -0.01 0.05 -0.04 2.28 2.33 2kpsA8 PRO 35 HB3 0.03 0.09 0.07 -0.04 2.02 2.17 2kpsA8 PRO 35 HG2 0.04 0.06 0.10 -0.04 2.03 2.19 2kpsA8 PRO 35 HG3 0.02 0.10 0.11 -0.04 2.03 2.21 2kpsA8 PRO 35 HD2 0.14 0.07 0.23 -0.04 3.68 4.07 2kpsA8 PRO 35 HD3 0.00 0.24 0.27 -0.04 3.65 4.12 2kpsA8 GLU 36 H 0.10 0.11 -0.30 -0.55 8.60 7.96 2kpsA8 GLU 36 HA 0.04 0.12 0.42 -0.75 4.29 4.10 2kpsA8 GLU 36 HB2 0.05 -0.08 0.08 -0.04 2.09 2.10 2kpsA8 GLU 36 HB3 0.02 0.08 -0.00 -0.04 1.99 2.05 2kpsA8 GLU 36 HG2 0.03 0.05 0.03 -0.04 2.34 2.41 2kpsA8 GLU 36 HG3 0.06 -0.06 0.05 -0.04 2.34 2.36 2kpsA8 ILE 37 H 0.10 0.10 -0.10 -0.55 8.25 7.80 2kpsA8 ILE 37 HA 0.05 0.08 0.33 -0.75 4.18 3.88 2kpsA8 ILE 37 HB 0.11 0.04 0.03 -0.04 1.89 2.03 2kpsA8 ILE 37 HG12 0.05 0.08 0.03 -0.04 1.49 1.61 2kpsA8 ILE 37 HG13 0.09 -0.08 0.08 -0.04 1.21 1.26 2kpsA8 ILE 37 HG23 0.07 -0.00 -0.03 -0.04 0.93 0.93 2kpsA8 ILE 37 HD13 0.14 -0.04 0.05 -0.04 0.88 0.99 2kpsA8 LEU 38 H 0.06 0.22 -0.79 -0.55 8.37 7.30 2kpsA8 LEU 38 HA 0.03 0.08 0.60 -0.75 4.35 4.31 2kpsA8 LEU 38 HB2 0.03 0.06 -0.01 -0.04 1.64 1.68 2kpsA8 LEU 38 HB3 0.02 -0.00 0.00 -0.04 1.64 1.62 2kpsA8 LEU 38 HG 0.04 0.03 -0.32 -0.04 1.64 1.35 2kpsA8 LEU 38 HD13 -0.00 -0.03 -0.23 -0.04 0.93 0.63 2kpsA8 LEU 38 HD23 0.02 0.00 -0.19 -0.04 0.89 0.68 2kpsA8 ASN 39 H 0.04 0.31 -0.09 -0.55 8.53 8.24 2kpsA8 ASN 39 HA 0.02 0.03 0.52 -0.75 4.76 4.58 2kpsA8 ASN 39 HB2 0.03 -0.00 0.12 -0.04 2.88 2.98 2kpsA8 ASN 39 HB3 0.02 0.05 0.22 -0.04 2.79 3.04 2kpsA8 ASN 39 HD21 0.02 0.00 0.04 -0.04 7.03 7.05 2kpsA8 ASN 39 HD22 0.01 -0.03 0.02 -0.04 7.74 7.70 2kpsA8 ASN 40 H 0.03 0.32 -0.14 -0.55 8.53 8.19 2kpsA8 ASN 40 HA 0.02 0.15 0.65 -0.75 4.76 4.82 2kpsA8 ASN 40 HB2 0.02 0.02 0.04 -0.04 2.88 2.92 2kpsA8 ASN 40 HB3 0.02 -0.02 0.16 -0.04 2.79 2.90 2kpsA8 ASN 40 HD21 0.01 0.04 -0.02 -0.04 7.03 7.02 2kpsA8 ASN 40 HD22 0.01 -0.03 -0.07 -0.04 7.74 7.61 2kpsA8 LEU 41 H 0.03 0.30 -0.74 -0.55 8.37 7.40 2kpsA8 LEU 41 HA 0.03 0.09 0.87 -0.75 4.35 4.59 2kpsA8 LEU 41 HB2 0.04 0.51 0.14 -0.04 1.64 2.29 2kpsA8 LEU 41 HB3 0.03 -0.04 0.05 -0.04 1.64 1.65 2kpsA8 LEU 41 HG 0.05 -0.03 0.06 -0.04 1.64 1.67 2kpsA8 LEU 41 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.85 2kpsA8 LEU 41 HD23 0.05 -0.03 -0.25 -0.04 0.89 0.62 2kpsA8 THR 42 H 0.03 0.19 0.15 -0.55 8.28 8.11 2kpsA8 THR 42 HA 0.02 0.21 0.90 -0.75 4.39 4.77 2kpsA8 THR 42 HB 0.02 0.13 -0.06 -0.04 4.32 4.36 2kpsA8 THR 42 HG23 0.03 -0.01 0.03 -0.04 1.22 1.23 2kpsA8 LYS 43 H 0.03 0.25 0.15 -0.55 8.42 8.29 2kpsA8 LYS 43 HA 0.04 0.06 0.34 -0.75 4.32 4.01 2kpsA8 LYS 43 HB2 0.03 0.11 0.08 -0.04 1.87 2.05 2kpsA8 LYS 43 HB3 0.02 0.03 0.16 -0.04 1.79 1.96 2kpsA8 LYS 43 HG2 0.03 -0.13 0.12 -0.04 1.46 1.44 2kpsA8 LYS 43 HG3 0.03 0.08 -0.09 -0.04 1.46 1.43 2kpsA8 LYS 43 HD2 0.02 0.00 0.06 -0.04 1.69 1.73 2kpsA8 LYS 43 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 2kpsA8 LYS 43 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 2kpsA8 LYS 43 HE3 0.03 0.10 0.05 -0.04 2.99 3.12 2kpsA8 GLU 44 H 0.03 -0.02 -0.49 -0.55 8.60 7.58 2kpsA8 GLU 44 HA 0.04 0.11 0.34 -0.75 4.29 4.02 2kpsA8 GLU 44 HB2 0.03 -0.04 -0.02 -0.04 2.09 2.02 2kpsA8 GLU 44 HB3 0.03 0.04 0.03 -0.04 1.99 2.05 2kpsA8 GLU 44 HG2 0.03 -0.10 0.02 -0.04 2.34 2.24 2kpsA8 GLU 44 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 2kpsA8 GLN 45 H 0.04 0.76 -0.25 -0.55 8.47 8.47 2kpsA8 GLN 45 HA 0.05 0.03 0.46 -0.75 4.36 4.15 2kpsA8 GLN 45 HB2 0.04 -0.11 0.17 -0.04 2.15 2.21 2kpsA8 GLN 45 HB3 0.06 -0.01 0.10 -0.04 2.02 2.13 2kpsA8 GLN 45 HG2 0.06 -0.02 -0.07 -0.04 2.40 2.34 2kpsA8 GLN 45 HG3 0.04 0.00 0.08 -0.04 2.39 2.47 2kpsA8 GLN 45 HE21 0.03 0.01 0.05 -0.04 6.97 7.02 2kpsA8 GLN 45 HE22 0.04 0.04 0.03 -0.04 7.69 7.76 2kpsA8 ILE 46 H 0.07 0.14 -0.11 -0.55 8.25 7.79 2kpsA8 ILE 46 HA 0.14 -0.04 0.40 -0.75 4.18 3.92 2kpsA8 ILE 46 HB 0.09 0.15 0.14 -0.04 1.89 2.22 2kpsA8 ILE 46 HG12 0.06 -0.02 0.05 -0.04 1.49 1.55 2kpsA8 ILE 46 HG13 0.06 -0.02 -0.01 -0.04 1.21 1.20 2kpsA8 ILE 46 HG23 0.15 -0.03 -0.17 -0.04 0.93 0.83 2kpsA8 ILE 46 HD13 0.10 -0.02 -0.09 -0.04 0.88 0.83 2kpsA8 SER 47 H 0.18 0.40 0.32 -0.55 8.46 8.82 2kpsA8 SER 47 HA 0.15 0.16 0.79 -0.75 4.49 4.83 2kpsA8 SER 47 HB2 0.15 0.20 0.28 -0.04 3.95 4.54 2kpsA8 SER 47 HB3 0.21 -0.14 0.14 -0.04 3.93 4.10 2kpsA8 LEU 48 H 0.18 0.37 0.07 -0.55 8.37 8.44 2kpsA8 LEU 48 HA 0.26 -0.00 0.83 -0.75 4.35 4.69 2kpsA8 LEU 48 HB2 0.14 0.12 0.05 -0.04 1.64 1.91 2kpsA8 LEU 48 HB3 0.13 -0.06 -0.05 -0.04 1.64 1.62 2kpsA8 LEU 48 HG 0.21 -0.04 -0.29 -0.04 1.64 1.48 2kpsA8 LEU 48 HD13 0.08 0.03 -0.14 -0.04 0.93 0.85 2kpsA8 LEU 48 HD23 0.13 -0.01 -0.08 -0.04 0.89 0.89 2kpsA8 TRP 49 H 0.18 0.14 0.20 -0.55 7.97 7.95 2kpsA8 TRP 49 HA 0.06 0.15 0.70 -0.75 4.62 4.78 2kpsA8 TRP 49 HB2 0.03 0.03 0.01 -0.04 3.23 3.25 2kpsA8 TRP 49 HB3 0.04 -0.01 -0.35 -0.04 3.23 2.88 2kpsA8 TRP 49 HD1 0.02 0.01 -0.23 -0.04 7.22 6.97 2kpsA8 TRP 49 HE1 -0.02 -0.05 -0.29 -0.04 10.20 9.81 2kpsA8 TRP 49 HE3 0.02 0.04 -0.08 -0.04 7.59 7.53 2kpsA8 TRP 49 HZ2 -0.17 -0.00 -0.06 -0.04 7.44 7.17 2kpsA8 TRP 49 HZ3 -0.39 0.06 -0.09 -0.04 7.13 6.67 2kpsA8 TRP 49 HH2 -0.81 0.03 -0.04 -0.04 7.19 6.33 2kpsA8 ILE 50 H 0.08 0.73 0.36 -0.55 8.25 8.87 2kpsA8 ILE 50 HA -0.42 0.11 0.94 -0.75 4.18 4.06 2kpsA8 ILE 50 HB 0.05 0.00 0.08 -0.04 1.89 1.98 2kpsA8 ILE 50 HG12 -0.04 0.04 -0.14 -0.04 1.49 1.31 2kpsA8 ILE 50 HG13 -0.00 -0.12 -0.20 -0.04 1.21 0.84 2kpsA8 ILE 50 HG23 0.03 0.07 -0.18 -0.04 0.93 0.80 2kpsA8 ILE 50 HD13 0.10 0.01 -0.19 -0.04 0.88 0.76 2kpsA8 ASP 51 H -0.18 0.24 0.17 -0.55 8.40 8.08 2kpsA8 ASP 51 HA 0.23 0.06 0.61 -0.75 4.63 4.77 2kpsA8 ASP 51 HB2 0.03 0.05 0.19 -0.04 2.71 2.94 2kpsA8 ASP 51 HB3 0.15 -0.02 0.02 -0.04 2.70 2.80 2kpsA8 ALA 52 H 0.12 0.44 -0.04 -0.55 8.40 8.37 2kpsA8 ALA 52 HA 0.07 0.13 0.54 -0.75 4.34 4.32 2kpsA8 ALA 52 HB3 0.09 0.02 -0.08 -0.04 1.41 1.40 2kpsA8 THR 53 H 0.06 0.14 -0.63 -0.55 8.28 7.30 2kpsA8 THR 53 HA 0.04 0.05 0.53 -0.75 4.39 4.25 2kpsA8 THR 53 HB 0.03 0.01 -0.01 -0.04 4.32 4.31 2kpsA8 THR 53 HG23 0.07 -0.02 -0.03 -0.04 1.22 1.19 2kpsA8 GLY 54 H 0.01 0.17 0.23 -0.55 8.43 8.30 2kpsA8 GLY 54 HA2 -0.01 -0.02 0.27 -0.51 4.01 3.75 2kpsA8 GLY 54 HA3 -0.01 0.09 0.51 -0.51 4.01 4.09 2kpsA8 LYS 55 H 0.01 0.24 -0.10 -0.55 8.42 8.01 2kpsA8 LYS 55 HA -0.06 0.09 0.59 -0.75 4.32 4.18 2kpsA8 LYS 55 HB2 0.04 0.04 -0.08 -0.04 1.87 1.82 2kpsA8 LYS 55 HB3 0.04 -0.03 0.06 -0.04 1.79 1.82 2kpsA8 LYS 55 HG2 0.11 -0.04 -0.12 -0.04 1.46 1.36 2kpsA8 LYS 55 HG3 0.02 0.09 -0.13 -0.04 1.46 1.41 2kpsA8 LYS 55 HD2 -0.01 0.01 -0.23 -0.04 1.69 1.42 2kpsA8 LYS 55 HD3 0.04 -0.02 -0.13 -0.04 1.68 1.54 2kpsA8 LYS 55 HE2 -0.02 0.04 -0.15 -0.04 2.99 2.83 2kpsA8 LYS 55 HE3 -0.01 0.01 -0.18 -0.04 2.99 2.77 2kpsA8 ALA 56 H -0.15 0.19 0.11 -0.55 8.40 8.00 2kpsA8 ALA 56 HA -0.02 0.05 0.55 -0.75 4.34 4.17 2kpsA8 ALA 56 HB3 -0.09 0.00 0.05 -0.04 1.41 1.33 2kpsA8 VAL 57 H 0.02 0.05 0.11 -0.55 8.24 7.87 2kpsA8 VAL 57 HA 0.07 0.08 0.38 -0.75 4.13 3.91 2kpsA8 VAL 57 HB 0.04 -0.01 0.05 -0.04 2.12 2.16 2kpsA8 VAL 57 HG13 0.04 0.02 0.06 -0.04 0.97 1.06 2kpsA8 VAL 57 HG23 0.03 -0.00 0.03 -0.04 0.95 0.97 2kpsA8 GLY 58 H 0.08 0.18 0.26 -0.55 8.43 8.40 2kpsA8 GLY 58 HA2 0.05 0.00 0.36 -0.51 4.01 3.91 2kpsA8 GLY 58 HA3 0.10 0.14 0.85 -0.51 4.01 4.59 2kpsA8 GLU 59 H -0.16 0.20 0.14 -0.55 8.60 8.23 2kpsA8 GLU 59 HA -0.05 0.36 0.96 -0.75 4.29 4.81 2kpsA8 GLU 59 HB2 -0.15 -0.05 0.12 -0.04 2.09 1.96 2kpsA8 GLU 59 HB3 -0.11 0.01 -0.01 -0.04 1.99 1.84 2kpsA8 GLU 59 HG2 -0.00 0.12 -0.13 -0.04 2.34 2.29 2kpsA8 GLU 59 HG3 -0.03 -0.15 -0.41 -0.04 2.34 1.72 2kpsA8 HIS 60 H -0.09 0.35 0.20 -0.55 8.41 8.33 2kpsA8 HIS 60 HA -0.08 0.08 0.76 -0.75 4.63 4.64 2kpsA8 HIS 60 HB2 -0.08 0.01 -0.06 -0.04 3.26 3.09 2kpsA8 HIS 60 HB3 -0.06 0.06 0.03 -0.04 3.20 3.19 2kpsA8 HIS 60 HD2 -0.03 -0.03 0.05 -0.04 6.97 6.91 2kpsA8 HIS 60 HE1 -0.01 0.11 -0.10 -0.04 7.75 7.71 2kpsA8 THR 61 H -0.01 0.10 0.16 -0.55 8.28 7.98 2kpsA8 THR 61 HA -0.14 0.24 0.75 -0.75 4.39 4.49 2kpsA8 THR 61 HB -0.05 -0.03 0.02 -0.04 4.32 4.21 2kpsA8 THR 61 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.16 2kpsA8 VAL 62 H -0.08 0.75 0.42 -0.55 8.24 8.78 2kpsA8 VAL 62 HA -0.01 0.10 0.87 -0.75 4.13 4.33 2kpsA8 VAL 62 HB 0.03 0.03 -0.03 -0.04 2.12 2.10 2kpsA8 VAL 62 HG13 -0.01 0.02 -0.25 -0.04 0.97 0.68 2kpsA8 VAL 62 HG23 0.08 0.01 -0.03 -0.04 0.95 0.96 2kpsA8 LYS 63 H -0.01 0.15 0.16 -0.55 8.42 8.17 2kpsA8 LYS 63 HA 0.01 0.12 0.65 -0.75 4.32 4.34 2kpsA8 LYS 63 HB2 0.01 0.09 -0.02 -0.04 1.87 1.90 2kpsA8 LYS 63 HB3 0.00 0.00 0.05 -0.04 1.79 1.80 2kpsA8 LYS 63 HG2 -0.01 -0.03 0.16 -0.04 1.46 1.54 2kpsA8 LYS 63 HG3 -0.02 -0.04 -0.05 -0.04 1.46 1.31 2kpsA8 LYS 63 HD2 0.01 0.04 -0.04 -0.04 1.69 1.65 2kpsA8 LYS 63 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 2kpsA8 LYS 63 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 2kpsA8 LYS 63 HE3 0.02 0.00 0.00 -0.04 2.99 2.98 2kpsA8 ILE 64 H 0.04 0.29 0.18 -0.55 8.25 8.21 2kpsA8 ILE 64 HA -0.05 0.05 0.78 -0.75 4.18 4.20 2kpsA8 ILE 64 HB 0.09 0.09 0.08 -0.04 1.89 2.11 2kpsA8 ILE 64 HG12 0.04 -0.00 -0.10 -0.04 1.49 1.38 2kpsA8 ILE 64 HG13 0.03 -0.00 -0.20 -0.04 1.21 1.00 2kpsA8 ILE 64 HG23 0.09 -0.02 -0.14 -0.04 0.93 0.81 2kpsA8 ILE 64 HD13 0.02 0.10 0.04 -0.04 0.88 1.01 2kpsA8 TYR 65 H -0.22 0.20 0.22 -0.55 8.29 7.93 2kpsA8 TYR 65 HA -0.19 0.06 0.43 -0.75 4.56 4.11 2kpsA8 TYR 65 HB2 -0.77 -0.04 0.16 -0.04 3.06 2.38 2kpsA8 TYR 65 HB3 -1.03 -0.03 0.18 -0.04 2.98 2.06 2kpsA8 TYR 65 HD2 -0.12 -0.03 -0.24 -0.04 7.15 6.72 2kpsA8 TYR 65 HE2 -0.05 -0.03 -0.04 -0.04 6.85 6.68 2kpsA8 TRP 66 H 0.07 -0.04 0.07 -0.55 7.97 7.53 2kpsA8 TRP 66 HA 0.13 0.10 0.51 -0.75 4.62 4.61 2kpsA8 TRP 66 HB2 0.02 -0.06 -0.07 -0.04 3.23 3.09 2kpsA8 TRP 66 HB3 -0.04 0.02 -0.41 -0.04 3.23 2.76 2kpsA8 TRP 66 HD1 0.04 -0.05 -0.34 -0.04 7.22 6.82 2kpsA8 TRP 66 HE1 -0.00 -0.09 -0.14 -0.04 10.20 9.93 2kpsA8 TRP 66 HE3 -0.13 0.18 -0.05 -0.04 7.59 7.55 2kpsA8 TRP 66 HZ2 -0.05 -0.07 -0.06 -0.04 7.44 7.22 2kpsA8 TRP 66 HZ3 -0.13 -0.04 0.05 -0.04 7.13 6.98 2kpsA8 TRP 66 HH2 -0.08 -0.07 -0.01 -0.04 7.19 6.99 2kpsA8 GLN 67 H 0.27 0.57 0.28 -0.55 8.47 9.03 2kpsA8 GLN 67 HA -0.28 0.15 0.82 -0.75 4.36 4.30 2kpsA8 GLN 67 HB2 0.32 0.02 -0.19 -0.04 2.15 2.26 2kpsA8 GLN 67 HB3 0.19 -0.02 0.06 -0.04 2.02 2.21 2kpsA8 GLN 67 HG2 0.07 0.01 -0.16 -0.04 2.40 2.28 2kpsA8 GLN 67 HG3 0.03 0.04 0.07 -0.04 2.39 2.50 2kpsA8 GLN 67 HE21 0.04 0.03 -0.06 -0.04 6.97 6.94 2kpsA8 GLN 67 HE22 0.03 -0.04 -0.04 -0.04 7.69 7.61 2kpsA8 LEU 68 H 0.04 0.28 0.19 -0.55 8.37 8.33 2kpsA8 LEU 68 HA 0.13 0.23 0.82 -0.75 4.35 4.78 2kpsA8 LEU 68 HB2 0.15 -0.13 -0.01 -0.04 1.64 1.62 2kpsA8 LEU 68 HB3 0.22 0.04 -0.08 -0.04 1.64 1.78 2kpsA8 LEU 68 HG 0.54 -0.00 -0.23 -0.04 1.64 1.91 2kpsA8 LEU 68 HD13 0.21 -0.00 -0.01 -0.04 0.93 1.09 2kpsA8 LEU 68 HD23 0.29 -0.01 -0.13 -0.04 0.89 1.00 2kpsA8 PRO 69 HA 0.05 0.15 0.50 -0.51 4.44 4.62 2kpsA8 PRO 69 HB2 0.04 0.01 0.11 -0.04 2.28 2.39 2kpsA8 PRO 69 HB3 0.04 0.03 0.09 -0.04 2.02 2.15 2kpsA8 PRO 69 HG2 0.05 0.01 -0.04 -0.04 2.03 2.01 2kpsA8 PRO 69 HG3 0.05 0.06 0.05 -0.04 2.03 2.15 2kpsA8 PRO 69 HD2 0.09 0.04 0.13 -0.04 3.68 3.90 2kpsA8 PRO 69 HD3 0.08 0.23 0.15 -0.04 3.65 4.06 2kpsA8 ALA 70 H 0.09 -0.04 -0.54 -0.55 8.40 7.37 2kpsA8 ALA 70 HA 0.07 0.10 0.52 -0.75 4.34 4.28 2kpsA8 ALA 70 HB3 0.10 -0.01 -0.00 -0.04 1.41 1.46 2kpsA8 GLY 71 H 0.09 0.07 0.07 -0.55 8.43 8.11 2kpsA8 GLY 71 HA2 0.07 0.25 0.75 -0.51 4.01 4.58 2kpsA8 GLY 71 HA3 0.07 -0.01 0.37 -0.51 4.01 3.93 2kpsA8 ILE 72 H 0.12 0.08 -0.30 -0.55 8.25 7.59 2kpsA8 ILE 72 HA 0.10 0.04 0.48 -0.75 4.18 4.04 2kpsA8 ILE 72 HB 0.04 0.06 0.19 -0.04 1.89 2.14 2kpsA8 ILE 72 HG12 0.12 -0.00 -0.11 -0.04 1.49 1.46 2kpsA8 ILE 72 HG13 0.17 -0.02 -0.13 -0.04 1.21 1.19 2kpsA8 ILE 72 HG23 0.07 -0.06 0.03 -0.04 0.93 0.93 2kpsA8 ILE 72 HD13 0.18 0.02 -0.44 -0.04 0.88 0.61 2kpsA8 GLU 73 H 0.04 0.15 0.17 -0.55 8.60 8.42 2kpsA8 GLU 73 HA 0.07 0.16 0.81 -0.75 4.29 4.57 2kpsA8 GLU 73 HB2 0.02 -0.05 0.11 -0.04 2.09 2.13 2kpsA8 GLU 73 HB3 0.03 0.07 -0.05 -0.04 1.99 2.00 2kpsA8 GLU 73 HG2 0.06 -0.06 -0.11 -0.04 2.34 2.20 2kpsA8 GLU 73 HG3 0.04 -0.01 -0.02 -0.04 2.34 2.31 2kpsA8 MET 74 H 0.09 0.19 0.07 -0.55 8.47 8.27 2kpsA8 MET 74 HA 0.06 0.03 0.41 -0.75 4.52 4.26 2kpsA8 MET 74 HB2 0.10 -0.00 0.16 -0.04 2.15 2.36 2kpsA8 MET 74 HB3 0.16 0.05 -0.04 -0.04 2.03 2.16 2kpsA8 MET 74 HG2 0.47 0.03 -0.04 -0.04 2.63 3.04 2kpsA8 MET 74 HG3 0.17 -0.01 0.04 -0.04 2.56 2.72 2kpsA8 MET 74 HE3 -0.06 0.01 0.01 -0.04 2.10 2.02 2kpsA8 VAL 75 H -0.03 0.18 0.32 -0.55 8.24 8.16 2kpsA8 VAL 75 HA -0.01 0.07 0.54 -0.75 4.13 3.97 2kpsA8 VAL 75 HB -0.06 0.08 0.24 -0.04 2.12 2.34 2kpsA8 VAL 75 HG13 -0.03 -0.02 -0.02 -0.04 0.97 0.85 2kpsA8 VAL 75 HG23 -0.03 0.03 0.13 -0.04 0.95 1.03 2kpsA8 SER 76 H -0.08 0.14 0.12 -0.55 8.46 8.09 2kpsA8 SER 76 HA -0.03 0.16 0.68 -0.75 4.49 4.55 2kpsA8 SER 76 HB2 -0.04 0.06 -0.16 -0.04 3.95 3.77 2kpsA8 SER 76 HB3 -0.07 -0.06 -0.05 -0.04 3.93 3.71 2kpsA8 ILE 77 H -0.03 0.17 0.05 -0.55 8.25 7.90 2kpsA8 ILE 77 HA -0.08 0.23 0.89 -0.75 4.18 4.46 2kpsA8 ILE 77 HB 0.05 -0.03 -0.06 -0.04 1.89 1.80 2kpsA8 ILE 77 HG12 0.22 0.06 0.04 -0.04 1.49 1.76 2kpsA8 ILE 77 HG13 0.10 -0.06 -0.01 -0.04 1.21 1.20 2kpsA8 ILE 77 HG23 0.01 -0.02 0.07 -0.04 0.93 0.95 2kpsA8 ILE 77 HD13 0.04 -0.01 -0.12 -0.04 0.88 0.75 2kpsA8 PRO 78 HA -0.04 0.06 0.58 -0.51 4.44 4.52 2kpsA8 PRO 78 HB2 -0.05 0.06 0.08 -0.04 2.28 2.33 2kpsA8 PRO 78 HB3 -0.07 -0.08 -0.03 -0.04 2.02 1.80 2kpsA8 PRO 78 HG2 -0.10 0.01 0.05 -0.04 2.03 1.94 2kpsA8 PRO 78 HG3 -0.14 0.12 0.11 -0.04 2.03 2.07 2kpsA8 PRO 78 HD2 -0.18 0.11 0.24 -0.04 3.68 3.81 2kpsA8 PRO 78 HD3 -0.17 0.13 0.01 -0.04 3.65 3.58 2kpsA8 ASP 79 H -0.02 0.12 0.20 -0.55 8.40 8.15 2kpsA8 ASP 79 HA 0.00 0.18 0.85 -0.75 4.63 4.90 2kpsA8 ASP 79 HB2 -0.01 -0.02 0.04 -0.04 2.71 2.68 2kpsA8 ASP 79 HB3 -0.01 0.03 -0.12 -0.04 2.70 2.56 2kpsA8 VAL 80 H -0.00 0.39 0.29 -0.55 8.24 8.36 2kpsA8 VAL 80 HA 0.02 0.13 0.75 -0.75 4.13 4.27 2kpsA8 VAL 80 HB 0.05 0.02 -0.21 -0.04 2.12 1.95 2kpsA8 VAL 80 HG13 0.14 0.00 -0.08 -0.04 0.97 0.99 2kpsA8 VAL 80 HG23 0.15 0.02 0.08 -0.04 0.95 1.16 2kpsA8 THR 81 H 0.02 0.32 0.23 -0.55 8.28 8.29 2kpsA8 THR 81 HA -0.36 0.23 0.85 -0.75 4.39 4.36 2kpsA8 THR 81 HB -0.06 0.01 -0.03 -0.04 4.32 4.20 2kpsA8 THR 81 HG23 -0.13 0.02 -0.22 -0.04 1.22 0.85 2kpsA8 TYR 82 H -0.51 0.32 0.23 -0.55 8.29 7.78 2kpsA8 TYR 82 HA 0.01 0.09 0.54 -0.75 4.56 4.44 2kpsA8 TYR 82 HB2 0.02 -0.10 0.23 -0.04 3.06 3.17 2kpsA8 TYR 82 HB3 0.02 0.24 0.05 -0.04 2.98 3.25 2kpsA8 TYR 82 HD2 0.03 0.12 -0.37 -0.04 7.15 6.89 2kpsA8 TYR 82 HE2 0.03 -0.01 -0.18 -0.04 6.85 6.65 2kpsA8 THR 83 H 0.24 0.14 0.24 -0.55 8.28 8.34 2kpsA8 THR 83 HA 0.11 0.43 1.08 -0.75 4.39 5.26 2kpsA8 THR 83 HB 0.07 -0.05 0.07 -0.04 4.32 4.38 2kpsA8 THR 83 HG23 0.05 0.04 0.04 -0.04 1.22 1.30 2kpsA8 LEU 84 H 0.11 0.35 0.34 -0.55 8.37 8.62 2kpsA8 LEU 84 HA 0.09 0.11 0.96 -0.75 4.35 4.75 2kpsA8 LEU 84 HB2 0.10 -0.09 0.07 -0.04 1.64 1.67 2kpsA8 LEU 84 HB3 0.08 0.06 -0.01 -0.04 1.64 1.74 2kpsA8 LEU 84 HG 0.31 -0.04 -0.51 -0.04 1.64 1.35 2kpsA8 LEU 84 HD13 0.18 0.03 -0.20 -0.04 0.93 0.89 2kpsA8 LEU 84 HD23 0.14 0.02 -0.16 -0.04 0.89 0.84 2kpsA8 LYS 85 H 0.04 0.44 0.18 -0.55 8.42 8.51 2kpsA8 LYS 85 HA 0.02 0.08 0.93 -0.75 4.32 4.60 2kpsA8 LYS 85 HB2 0.00 0.06 0.02 -0.04 1.87 1.91 2kpsA8 LYS 85 HB3 0.01 -0.04 -0.12 -0.04 1.79 1.60 2kpsA8 LYS 85 HG2 0.01 -0.03 -0.18 -0.04 1.46 1.22 2kpsA8 LYS 85 HG3 0.00 0.11 -0.24 -0.04 1.46 1.30 2kpsA8 LYS 85 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.57 2kpsA8 LYS 85 HD3 -0.01 -0.05 -0.06 -0.04 1.68 1.52 2kpsA8 LYS 85 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 2kpsA8 LYS 85 HE3 -0.01 0.20 -0.15 -0.04 2.99 2.99 2kpsA8 ALA 86 H 0.02 0.08 0.16 -0.55 8.40 8.11 2kpsA8 ALA 86 HA 0.02 0.02 0.50 -0.75 4.34 4.13 2kpsA8 ALA 86 HB3 0.01 -0.00 0.12 -0.04 1.41 1.51 2kpsA8 LYS 87 H 0.01 0.54 0.10 -0.55 8.42 8.51 2kpsA8 LYS 87 HA 0.01 0.09 0.30 -0.75 4.32 3.96 2kpsA8 LYS 87 HB2 0.01 0.01 -0.42 -0.04 1.87 1.43 2kpsA8 LYS 87 HB3 0.01 0.01 0.07 -0.04 1.79 1.83 2kpsA8 LYS 87 HG2 0.01 -0.17 0.08 -0.04 1.46 1.34 2kpsA8 LYS 87 HG3 0.01 0.03 -0.08 -0.04 1.46 1.38 2kpsA8 LYS 87 HD2 0.01 0.12 -0.08 -0.04 1.69 1.70 2kpsA8 LYS 87 HD3 0.01 0.08 0.11 -0.04 1.68 1.84 2kpsA8 LYS 87 HE2 0.01 -0.08 0.03 -0.04 2.99 2.91 2kpsA8 LYS 87 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 2kpsA8 GLU 88 H 0.01 0.10 0.07 -0.55 8.60 8.23 2kpsA8 GLU 88 HA 0.02 -0.01 0.36 -0.75 4.29 3.90 2kpsA8 GLU 88 HB2 0.01 -0.06 -0.07 -0.04 2.09 1.94 2kpsA8 GLU 88 HB3 0.02 0.18 -0.01 -0.04 1.99 2.13 2kpsA8 GLU 88 HG2 0.02 0.03 -0.11 -0.04 2.34 2.24 2kpsA8 GLU 88 HG3 0.02 -0.01 -0.01 -0.04 2.34 2.29 2kpsA8 ASP 89 H 0.03 0.02 0.03 -0.55 8.40 7.92 2kpsA8 ASP 89 HA 0.04 0.24 0.53 -0.75 4.63 4.68 2kpsA8 ASP 89 HB2 0.05 0.00 0.07 -0.04 2.71 2.79 2kpsA8 ASP 89 HB3 0.07 -0.17 0.05 -0.04 2.70 2.61 2kpsA8 PRO 90 HA 0.05 0.14 0.44 -0.51 4.44 4.56 2kpsA8 PRO 90 HB2 0.07 0.05 0.01 -0.04 2.28 2.37 2kpsA8 PRO 90 HB3 0.07 0.07 0.10 -0.04 2.02 2.21 2kpsA8 PRO 90 HG2 0.21 -0.12 0.17 -0.04 2.03 2.24 2kpsA8 PRO 90 HG3 0.21 0.11 0.11 -0.04 2.03 2.41 2kpsA8 PRO 90 HD2 0.13 0.01 0.23 -0.04 3.68 4.01 2kpsA8 PRO 90 HD3 0.08 0.29 0.24 -0.04 3.65 4.21 2kpsA8 LEU 91 H 0.13 0.06 0.05 -0.55 8.37 8.06 2kpsA8 LEU 91 HA 0.05 0.16 0.61 -0.75 4.35 4.41 2kpsA8 LEU 91 HB2 0.10 -0.09 -0.04 -0.04 1.64 1.58 2kpsA8 LEU 91 HB3 0.07 0.15 -0.06 -0.04 1.64 1.75 2kpsA8 LEU 91 HG 0.03 -0.09 -0.05 -0.04 1.64 1.49 2kpsA8 LEU 91 HD13 -0.17 0.03 0.08 -0.04 0.93 0.83 2kpsA8 LEU 91 HD23 0.04 0.03 -0.01 -0.04 0.89 0.90 2kpsA8 GLU 92 H 0.10 -0.13 -0.25 -0.55 8.60 7.77 2kpsA8 GLU 92 HA 0.08 -0.11 0.29 -0.75 4.29 3.79 2kpsA8 GLU 92 HB2 0.05 0.06 -0.24 -0.04 2.09 1.92 2kpsA8 GLU 92 HB3 0.05 0.21 -0.07 -0.04 1.99 2.14 2kpsA8 GLU 92 HG2 0.06 -0.01 -0.19 -0.04 2.34 2.15 2kpsA8 GLU 92 HG3 0.04 -0.07 -0.03 -0.04 2.34 2.24 2kpsA8 HIS 93 H 0.12 0.01 0.02 -0.55 8.41 8.01 2kpsA8 HIS 93 HA -0.03 -0.03 0.27 -0.75 4.63 4.08 2kpsA8 HIS 93 HB2 -0.01 -0.02 -0.17 -0.04 3.26 3.02 2kpsA8 HIS 93 HB3 0.01 0.27 0.09 -0.04 3.20 3.52 2kpsA8 HIS 93 HD2 -0.06 0.02 0.05 -0.04 6.97 6.94 2kpsA8 HIS 93 HE1 -0.08 0.04 0.03 -0.04 7.75 7.70 2kpsA8 HIS 94 H -0.63 0.09 0.13 -0.55 8.41 7.45 2kpsA8 HIS 94 HA -0.25 -0.02 0.31 -0.75 4.63 3.90 2kpsA8 HIS 94 HB2 -0.01 0.00 -0.07 -0.04 3.26 3.15 2kpsA8 HIS 94 HB3 -0.04 0.23 -0.13 -0.04 3.20 3.21 2kpsA8 HIS 94 HD2 -0.04 0.02 0.08 -0.04 6.97 6.99 2kpsA8 HIS 94 HE1 0.00 -0.03 0.02 -0.04 7.75 7.69 2kpsA8 HIS 95 H -0.74 -0.09 -0.42 -0.55 8.41 6.62 2kpsA8 HIS 95 HA -0.15 -0.08 0.26 -0.75 4.63 3.91 2kpsA8 HIS 95 HB2 -0.33 0.19 0.00 -0.04 3.26 3.09 2kpsA8 HIS 95 HB3 -0.18 0.01 -0.04 -0.04 3.20 2.95 2kpsA8 HIS 95 HD2 -0.38 0.05 -0.22 -0.04 6.97 6.38 2kpsA8 HIS 95 HE1 -0.10 0.01 -0.02 -0.04 7.75 7.60 2kpsA8 HIS 96 H 0.09 0.01 -0.02 -0.55 8.41 7.95 2kpsA8 HIS 96 HA 0.03 0.05 0.31 -0.75 4.63 4.27 2kpsA8 HIS 96 HB2 0.01 -0.04 0.06 -0.04 3.26 3.25 2kpsA8 HIS 96 HB3 0.02 -0.02 0.05 -0.04 3.20 3.21 2kpsA8 HIS 96 HD2 0.04 -0.14 0.04 -0.04 6.97 6.86 2kpsA8 HIS 96 HE1 0.06 0.05 -0.02 -0.04 7.75 7.80 2kpsA8 HIS 97 H -0.31 0.11 0.18 -0.55 8.41 7.84 2kpsA8 HIS 97 HA -0.29 0.04 0.44 -0.75 4.63 4.07 2kpsA8 HIS 97 HB2 -0.19 0.07 0.17 -0.04 3.26 3.27 2kpsA8 HIS 97 HB3 -0.23 -0.02 0.11 -0.04 3.20 3.01 2kpsA8 HIS 97 HD2 -0.07 0.01 0.02 -0.04 6.97 6.89 2kpsA8 HIS 97 HE1 -0.22 -0.02 -0.00 -0.04 7.75 7.46 2kpsA8 HIS 98 H -0.12 0.15 0.12 -0.55 8.41 8.01 2kpsA8 HIS 98 HA 0.10 0.03 0.19 -0.75 4.63 4.20 2kpsA8 HIS 98 HB2 0.00 0.18 -0.09 -0.04 3.26 3.31 2kpsA8 HIS 98 HB3 0.04 -0.01 0.05 -0.04 3.20 3.24 2kpsA8 HIS 98 HD2 -0.39 0.03 -0.13 -0.04 6.97 6.44 2kpsA8 HIS 98 HE1 0.10 0.00 -0.00 -0.04 7.75 7.81