============================================================================= 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 1.328 20.967 -7.264 -99.200 -91.000 TYR 34 0.840 -13.886 2.083 -22.176 -99.200 -91.000 TRP 49 1.040 -15.890 24.245 -7.686 -99.200 -91.000 TRP6 49 1.020 -18.276 24.042 -7.780 -99.200 -91.000 HIS 60 0.900 -15.035 21.120 9.443 -99.200 -91.000 TYR 65 0.840 -19.305 18.884 -10.547 -99.200 -91.000 TRP 66 1.040 -17.874 11.978 -13.735 -99.200 -91.000 TRP6 66 1.020 -16.559 10.168 -12.872 -99.200 -91.000 TYR 82 0.840 -4.892 17.503 3.093 -99.200 -91.000 HIS 93 0.900 8.825 35.358 4.312 -99.200 -91.000 HIS 94 0.900 4.563 31.905 5.144 -99.200 -91.000 HIS 95 0.900 8.616 38.838 5.163 -99.200 -91.000 HIS 96 0.900 3.399 35.529 10.960 -99.200 -91.000 HIS 97 0.900 0.771 42.784 9.069 -99.200 -91.000 HIS 98 0.900 2.965 42.394 16.794 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kpsA3 MET 1 HA 0.00 -0.05 0.14 -0.75 4.52 3.85 2kpsA3 MET 1 HB2 -0.01 -0.06 -0.00 -0.04 2.15 2.05 2kpsA3 MET 1 HB3 -0.00 0.01 0.02 -0.04 2.03 2.02 2kpsA3 MET 1 HG2 -0.01 -0.02 -0.04 -0.04 2.63 2.53 2kpsA3 MET 1 HG3 -0.01 0.02 -0.28 -0.04 2.56 2.25 2kpsA3 MET 1 HE3 -0.01 -0.00 -0.06 -0.04 2.10 1.99 2kpsA3 LYS 2 H -0.00 0.11 -0.04 -0.55 8.42 7.94 2kpsA3 LYS 2 HA -0.00 0.11 0.46 -0.75 4.32 4.13 2kpsA3 LYS 2 HB2 0.00 0.22 -0.20 -0.04 1.87 1.85 2kpsA3 LYS 2 HB3 0.01 -0.12 -0.00 -0.04 1.79 1.63 2kpsA3 LYS 2 HG2 0.01 -0.05 -0.20 -0.04 1.46 1.18 2kpsA3 LYS 2 HG3 0.00 0.03 0.05 -0.04 1.46 1.50 2kpsA3 LYS 2 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 2kpsA3 LYS 2 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 2kpsA3 LYS 2 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2kpsA3 LYS 2 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 2kpsA3 THR 3 H 0.01 0.12 0.08 -0.55 8.28 7.94 2kpsA3 THR 3 HA 0.04 0.02 0.46 -0.75 4.39 4.15 2kpsA3 THR 3 HB 0.04 0.05 0.04 -0.04 4.32 4.40 2kpsA3 THR 3 HG23 0.11 -0.01 -0.06 -0.04 1.22 1.22 2kpsA3 LEU 4 H -0.02 0.13 0.21 -0.55 8.37 8.14 2kpsA3 LEU 4 HA -0.12 0.12 0.39 -0.75 4.35 3.98 2kpsA3 LEU 4 HB2 -0.57 -0.05 0.10 -0.04 1.64 1.08 2kpsA3 LEU 4 HB3 -0.34 0.01 0.04 -0.04 1.64 1.32 2kpsA3 LEU 4 HG -0.07 0.01 0.16 -0.04 1.64 1.69 2kpsA3 LEU 4 HD13 -0.11 -0.00 0.03 -0.04 0.93 0.82 2kpsA3 LEU 4 HD23 -0.07 0.03 -0.02 -0.04 0.89 0.78 2kpsA3 TYR 5 H 0.00 0.04 -0.12 -0.55 8.29 7.66 2kpsA3 TYR 5 HA -0.00 0.07 0.47 -0.75 4.56 4.34 2kpsA3 TYR 5 HB2 -0.00 0.01 0.15 -0.04 3.06 3.18 2kpsA3 TYR 5 HB3 -0.00 -0.00 -0.02 -0.04 2.98 2.92 2kpsA3 TYR 5 HD2 -0.01 -0.03 0.02 -0.04 7.15 7.10 2kpsA3 TYR 5 HE2 -0.01 0.05 0.01 -0.04 6.85 6.86 2kpsA3 ASP 6 H 0.02 0.33 0.12 -0.55 8.40 8.33 2kpsA3 ASP 6 HA 0.04 0.09 0.43 -0.75 4.63 4.43 2kpsA3 ASP 6 HB2 0.02 -0.01 0.11 -0.04 2.71 2.78 2kpsA3 ASP 6 HB3 0.01 0.05 0.04 -0.04 2.70 2.76 2kpsA3 LEU 7 H 0.09 -0.10 -0.64 -0.55 8.37 7.17 2kpsA3 LEU 7 HA 0.03 0.13 0.40 -0.75 4.35 4.16 2kpsA3 LEU 7 HB2 0.03 0.08 -0.30 -0.04 1.64 1.41 2kpsA3 LEU 7 HB3 0.05 0.06 0.09 -0.04 1.64 1.79 2kpsA3 LEU 7 HG 0.02 0.03 -0.12 -0.04 1.64 1.53 2kpsA3 LEU 7 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.89 2kpsA3 LEU 7 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 2kpsA3 PRO 8 HA 0.04 -0.04 0.38 -0.51 4.44 4.31 2kpsA3 PRO 8 HB2 -0.01 0.06 0.00 -0.04 2.28 2.28 2kpsA3 PRO 8 HB3 -0.07 0.02 0.04 -0.04 2.02 1.96 2kpsA3 PRO 8 HG2 0.01 0.00 0.02 -0.04 2.03 2.02 2kpsA3 PRO 8 HG3 0.05 0.00 0.03 -0.04 2.03 2.08 2kpsA3 PRO 8 HD2 0.02 0.12 0.06 -0.04 3.68 3.84 2kpsA3 PRO 8 HD3 0.07 0.21 -0.17 -0.04 3.65 3.72 2kpsA3 ILE 9 H 0.02 0.12 0.20 -0.55 8.25 8.05 2kpsA3 ILE 9 HA 0.04 0.16 0.75 -0.75 4.18 4.37 2kpsA3 ILE 9 HB 0.05 -0.05 -0.12 -0.04 1.89 1.73 2kpsA3 ILE 9 HG12 0.05 0.21 -0.25 -0.04 1.49 1.46 2kpsA3 ILE 9 HG13 0.05 0.01 -0.11 -0.04 1.21 1.12 2kpsA3 ILE 9 HG23 0.06 0.02 -0.20 -0.04 0.93 0.77 2kpsA3 ILE 9 HD13 0.03 0.03 -0.17 -0.04 0.88 0.74 2kpsA3 VAL 10 H 0.08 0.28 0.12 -0.55 8.24 8.16 2kpsA3 VAL 10 HA 0.04 0.12 0.78 -0.75 4.13 4.32 2kpsA3 VAL 10 HB 0.11 0.11 0.19 -0.04 2.12 2.48 2kpsA3 VAL 10 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.86 2kpsA3 VAL 10 HG23 0.02 0.01 -0.04 -0.04 0.95 0.89 2kpsA3 LEU 11 H 0.06 0.27 0.15 -0.55 8.37 8.32 2kpsA3 LEU 11 HA 0.23 0.06 0.83 -0.75 4.35 4.71 2kpsA3 LEU 11 HB2 0.08 0.05 -0.24 -0.04 1.64 1.48 2kpsA3 LEU 11 HB3 0.06 0.05 0.00 -0.04 1.64 1.71 2kpsA3 LEU 11 HG 0.08 -0.00 -0.31 -0.04 1.64 1.36 2kpsA3 LEU 11 HD13 0.11 -0.09 -0.01 -0.04 0.93 0.89 2kpsA3 LEU 11 HD23 0.05 0.02 -0.15 -0.04 0.89 0.76 2kpsA3 ARG 12 H 0.25 -0.01 0.19 -0.55 8.46 8.34 2kpsA3 ARG 12 HA 0.05 0.25 0.80 -0.75 4.34 4.69 2kpsA3 ARG 12 HB2 -0.01 0.04 0.05 -0.04 1.90 1.94 2kpsA3 ARG 12 HB3 0.00 0.06 -0.15 -0.04 1.80 1.67 2kpsA3 ARG 12 HG2 -0.16 0.05 -0.07 -0.04 1.67 1.44 2kpsA3 ARG 12 HG3 0.10 -0.13 0.08 -0.04 1.67 1.68 2kpsA3 ARG 12 HD2 0.02 0.01 -0.36 -0.04 3.22 2.85 2kpsA3 ARG 12 HD3 -0.10 0.02 -0.10 -0.04 3.22 3.00 2kpsA3 ASN 13 H 0.28 -0.04 0.18 -0.55 8.53 8.41 2kpsA3 ASN 13 HA 0.12 0.11 0.28 -0.75 4.76 4.52 2kpsA3 ASN 13 HB2 0.27 0.09 0.26 -0.04 2.88 3.47 2kpsA3 ASN 13 HB3 0.16 -0.06 0.05 -0.04 2.79 2.90 2kpsA3 ASN 13 HD21 0.48 0.07 0.01 -0.04 7.03 7.56 2kpsA3 ASN 13 HD22 0.25 -0.07 0.05 -0.04 7.74 7.93 2kpsA3 LEU 14 H 0.07 0.33 -1.55 -0.55 8.37 6.68 2kpsA3 LEU 14 HA 0.05 0.19 0.66 -0.75 4.35 4.50 2kpsA3 LEU 14 HB2 0.05 -0.02 -0.09 -0.04 1.64 1.54 2kpsA3 LEU 14 HB3 0.04 0.17 -0.18 -0.04 1.64 1.63 2kpsA3 LEU 14 HG 0.06 -0.14 -0.32 -0.04 1.64 1.20 2kpsA3 LEU 14 HD13 0.04 -0.01 -0.18 -0.04 0.93 0.75 2kpsA3 LEU 14 HD23 0.04 0.02 -0.18 -0.04 0.89 0.74 2kpsA3 PRO 15 HA 0.02 0.01 0.37 -0.51 4.44 4.33 2kpsA3 PRO 15 HB2 0.02 -0.08 0.03 -0.04 2.28 2.22 2kpsA3 PRO 15 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 2kpsA3 PRO 15 HG2 0.02 0.15 0.09 -0.04 2.03 2.26 2kpsA3 PRO 15 HG3 0.02 -0.04 0.13 -0.04 2.03 2.10 2kpsA3 PRO 15 HD2 0.03 0.09 0.18 -0.04 3.68 3.94 2kpsA3 PRO 15 HD3 0.03 0.32 0.29 -0.04 3.65 4.26 2kpsA3 GLU 16 H 0.02 0.11 0.21 -0.55 8.60 8.39 2kpsA3 GLU 16 HA 0.01 0.18 0.44 -0.75 4.29 4.17 2kpsA3 GLU 16 HB2 0.01 -0.05 0.09 -0.04 2.09 2.10 2kpsA3 GLU 16 HB3 0.01 0.03 0.14 -0.04 1.99 2.13 2kpsA3 GLU 16 HG2 0.01 -0.04 0.14 -0.04 2.34 2.41 2kpsA3 GLU 16 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 2kpsA3 ASP 17 H 0.02 -0.09 -0.71 -0.55 8.40 7.07 2kpsA3 ASP 17 HA 0.02 0.18 0.68 -0.75 4.63 4.75 2kpsA3 ASP 17 HB2 0.02 -0.04 -0.01 -0.04 2.71 2.64 2kpsA3 ASP 17 HB3 0.02 0.01 0.12 -0.04 2.70 2.80 2kpsA3 LEU 18 H 0.02 0.69 -0.18 -0.55 8.37 8.35 2kpsA3 LEU 18 HA 0.02 0.04 0.85 -0.75 4.35 4.51 2kpsA3 LEU 18 HB2 0.02 -0.08 -0.15 -0.04 1.64 1.39 2kpsA3 LEU 18 HB3 0.03 0.04 0.00 -0.04 1.64 1.66 2kpsA3 LEU 18 HG 0.03 0.08 -0.16 -0.04 1.64 1.55 2kpsA3 LEU 18 HD13 0.03 0.01 -0.29 -0.04 0.93 0.64 2kpsA3 LEU 18 HD23 0.04 0.00 -0.16 -0.04 0.89 0.73 2kpsA3 VAL 19 H 0.03 0.39 0.16 -0.55 8.24 8.27 2kpsA3 VAL 19 HA 0.02 0.12 0.62 -0.75 4.13 4.14 2kpsA3 VAL 19 HB 0.01 0.03 0.07 -0.04 2.12 2.19 2kpsA3 VAL 19 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.69 2kpsA3 VAL 19 HG23 0.02 -0.03 -0.19 -0.04 0.95 0.71 2kpsA3 LEU 20 H 0.02 0.19 0.12 -0.55 8.37 8.15 2kpsA3 LEU 20 HA 0.02 0.11 0.77 -0.75 4.35 4.50 2kpsA3 LEU 20 HB2 0.02 0.01 -0.03 -0.04 1.64 1.61 2kpsA3 LEU 20 HB3 0.01 0.02 0.06 -0.04 1.64 1.69 2kpsA3 LEU 20 HG -0.03 -0.15 -0.35 -0.04 1.64 1.07 2kpsA3 LEU 20 HD13 -0.04 -0.00 0.04 -0.04 0.93 0.89 2kpsA3 LEU 20 HD23 -0.01 0.03 -0.16 -0.04 0.89 0.72 2kpsA3 GLU 21 H -0.00 0.24 0.23 -0.55 8.60 8.52 2kpsA3 GLU 21 HA 0.01 0.09 0.44 -0.75 4.29 4.08 2kpsA3 GLU 21 HB2 -0.05 -0.02 0.07 -0.04 2.09 2.06 2kpsA3 GLU 21 HB3 -0.01 -0.00 0.09 -0.04 1.99 2.03 2kpsA3 GLU 21 HG2 0.02 -0.02 0.11 -0.04 2.34 2.41 2kpsA3 GLU 21 HG3 -0.01 0.00 0.29 -0.04 2.34 2.58 2kpsA3 LYS 22 H -0.08 0.07 -0.03 -0.55 8.42 7.82 2kpsA3 LYS 22 HA -0.01 0.04 0.25 -0.75 4.32 3.85 2kpsA3 LYS 22 HB2 0.00 0.11 0.32 -0.04 1.87 2.27 2kpsA3 LYS 22 HB3 -0.04 -0.06 -0.20 -0.04 1.79 1.45 2kpsA3 LYS 22 HG2 -0.06 -0.04 -0.30 -0.04 1.46 1.01 2kpsA3 LYS 22 HG3 0.03 -0.04 -0.04 -0.04 1.46 1.37 2kpsA3 LYS 22 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 2kpsA3 LYS 22 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 2kpsA3 LYS 22 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.86 2kpsA3 LYS 22 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 2kpsA3 PRO 23 HA -0.23 0.04 0.41 -0.51 4.44 4.15 2kpsA3 PRO 23 HB2 -2.24 0.04 -0.01 -0.04 2.28 0.03 2kpsA3 PRO 23 HB3 -0.79 0.05 0.10 -0.04 2.02 1.33 2kpsA3 PRO 23 HG2 -0.43 0.04 0.08 -0.04 2.03 1.69 2kpsA3 PRO 23 HG3 -0.26 0.07 0.05 -0.04 2.03 1.86 2kpsA3 PRO 23 HD2 -0.28 0.01 0.21 -0.04 3.68 3.58 2kpsA3 PRO 23 HD3 -0.15 0.18 0.05 -0.04 3.65 3.70 2kpsA3 LEU 24 H -0.11 0.00 0.06 -0.55 8.37 7.77 2kpsA3 LEU 24 HA 0.14 0.00 0.21 -0.75 4.35 3.95 2kpsA3 LEU 24 HB2 -0.00 0.22 -0.18 -0.04 1.64 1.64 2kpsA3 LEU 24 HB3 0.04 -0.02 -0.17 -0.04 1.64 1.46 2kpsA3 LEU 24 HG 0.05 -0.03 -0.08 -0.04 1.64 1.53 2kpsA3 LEU 24 HD13 0.07 -0.02 -0.12 -0.04 0.93 0.82 2kpsA3 LEU 24 HD23 0.10 0.03 -0.11 -0.04 0.89 0.87 2kpsA3 PRO 25 HA 0.07 0.21 0.59 -0.51 4.44 4.80 2kpsA3 PRO 25 HB2 0.13 -0.03 -0.13 -0.04 2.28 2.21 2kpsA3 PRO 25 HB3 0.10 -0.02 0.11 -0.04 2.02 2.17 2kpsA3 PRO 25 HG2 0.18 -0.00 0.04 -0.04 2.03 2.21 2kpsA3 PRO 25 HG3 0.24 0.09 0.04 -0.04 2.03 2.35 2kpsA3 PRO 25 HD2 0.02 -0.13 0.22 -0.04 3.68 3.76 2kpsA3 PRO 25 HD3 0.05 0.30 0.01 -0.04 3.65 3.97 2kpsA3 GLU 26 H 0.05 0.03 0.01 -0.55 8.60 8.15 2kpsA3 GLU 26 HA 0.03 0.09 0.35 -0.75 4.29 4.01 2kpsA3 GLU 26 HB2 -0.01 -0.03 0.14 -0.04 2.09 2.16 2kpsA3 GLU 26 HB3 0.08 -0.05 0.13 -0.04 1.99 2.11 2kpsA3 GLU 26 HG2 0.04 0.04 0.11 -0.04 2.34 2.48 2kpsA3 GLU 26 HG3 -0.00 0.04 0.08 -0.04 2.34 2.42 2kpsA3 VAL 27 H 0.06 1.49 0.27 -0.55 8.24 9.51 2kpsA3 VAL 27 HA 0.06 0.05 0.62 -0.75 4.13 4.11 2kpsA3 VAL 27 HB 0.04 -0.06 0.05 -0.04 2.12 2.11 2kpsA3 VAL 27 HG13 0.09 -0.04 -0.17 -0.04 0.97 0.80 2kpsA3 VAL 27 HG23 0.04 0.08 -0.07 -0.04 0.95 0.96 2kpsA3 SER 28 H 0.03 0.10 0.15 -0.55 8.46 8.19 2kpsA3 SER 28 HA 0.02 0.17 0.71 -0.75 4.49 4.63 2kpsA3 SER 28 HB2 0.01 -0.02 0.09 -0.04 3.95 3.99 2kpsA3 SER 28 HB3 0.01 0.02 0.06 -0.04 3.93 3.99 2kpsA3 VAL 29 H 0.02 0.24 0.17 -0.55 8.24 8.13 2kpsA3 VAL 29 HA 0.03 0.07 0.55 -0.75 4.13 4.03 2kpsA3 VAL 29 HB 0.02 0.21 -0.23 -0.04 2.12 2.08 2kpsA3 VAL 29 HG13 0.01 0.00 -0.06 -0.04 0.97 0.88 2kpsA3 VAL 29 HG23 0.03 -0.05 0.03 -0.04 0.95 0.92 2kpsA3 THR 30 H 0.04 0.23 0.05 -0.55 8.28 8.05 2kpsA3 THR 30 HA 0.02 0.19 0.75 -0.75 4.39 4.60 2kpsA3 THR 30 HB 0.02 -0.02 0.13 -0.04 4.32 4.41 2kpsA3 THR 30 HG23 0.01 0.01 0.05 -0.04 1.22 1.24 2kpsA3 ILE 31 H 0.03 0.27 -0.02 -0.55 8.25 7.98 2kpsA3 ILE 31 HA 0.04 0.11 0.86 -0.75 4.18 4.44 2kpsA3 ILE 31 HB 0.09 0.02 0.04 -0.04 1.89 1.99 2kpsA3 ILE 31 HG12 0.10 -0.08 0.04 -0.04 1.49 1.51 2kpsA3 ILE 31 HG13 0.10 -0.17 -0.32 -0.04 1.21 0.77 2kpsA3 ILE 31 HG23 0.18 0.02 -0.05 -0.04 0.93 1.04 2kpsA3 ILE 31 HD13 0.31 0.07 0.02 -0.04 0.88 1.23 2kpsA3 ARG 32 H 0.01 0.22 0.15 -0.55 8.46 8.28 2kpsA3 ARG 32 HA -0.01 0.12 0.84 -0.75 4.34 4.54 2kpsA3 ARG 32 HB2 -0.03 -0.03 0.11 -0.04 1.90 1.91 2kpsA3 ARG 32 HB3 -0.03 0.08 0.02 -0.04 1.80 1.82 2kpsA3 ARG 32 HG2 -0.00 -0.12 -0.51 -0.04 1.67 0.99 2kpsA3 ARG 32 HG3 -0.01 0.01 -0.09 -0.04 1.67 1.54 2kpsA3 ARG 32 HD2 -0.00 0.18 0.03 -0.04 3.22 3.39 2kpsA3 ARG 32 HD3 -0.00 -0.00 -0.07 -0.04 3.22 3.11 2kpsA3 ALA 33 H -0.01 0.16 0.06 -0.55 8.40 8.06 2kpsA3 ALA 33 HA -0.12 0.12 0.69 -0.75 4.34 4.27 2kpsA3 ALA 33 HB3 0.08 -0.01 0.07 -0.04 1.41 1.50 2kpsA3 TYR 34 H 0.21 0.04 0.13 -0.55 8.29 8.12 2kpsA3 TYR 34 HA 0.02 0.22 0.44 -0.75 4.56 4.48 2kpsA3 TYR 34 HB2 0.02 -0.11 0.17 -0.04 3.06 3.10 2kpsA3 TYR 34 HB3 0.02 -0.01 0.12 -0.04 2.98 3.06 2kpsA3 TYR 34 HD2 0.02 -0.05 0.07 -0.04 7.15 7.16 2kpsA3 TYR 34 HE2 0.03 0.05 -0.10 -0.04 6.85 6.78 2kpsA3 PRO 35 HA 0.04 0.15 0.37 -0.51 4.44 4.48 2kpsA3 PRO 35 HB2 0.03 0.06 0.02 -0.04 2.28 2.36 2kpsA3 PRO 35 HB3 0.03 0.09 0.11 -0.04 2.02 2.21 2kpsA3 PRO 35 HG2 0.07 0.00 0.07 -0.04 2.03 2.13 2kpsA3 PRO 35 HG3 0.04 0.10 0.09 -0.04 2.03 2.22 2kpsA3 PRO 35 HD2 0.15 0.05 0.25 -0.04 3.68 4.09 2kpsA3 PRO 35 HD3 0.03 0.26 0.23 -0.04 3.65 4.12 2kpsA3 GLU 36 H 0.11 0.09 -0.29 -0.55 8.60 7.97 2kpsA3 GLU 36 HA 0.04 0.16 0.50 -0.75 4.29 4.23 2kpsA3 GLU 36 HB2 0.05 -0.07 0.07 -0.04 2.09 2.10 2kpsA3 GLU 36 HB3 0.02 0.08 -0.01 -0.04 1.99 2.04 2kpsA3 GLU 36 HG2 0.03 0.06 0.01 -0.04 2.34 2.41 2kpsA3 GLU 36 HG3 0.07 -0.06 0.05 -0.04 2.34 2.35 2kpsA3 ILE 37 H 0.10 0.07 -0.13 -0.55 8.25 7.74 2kpsA3 ILE 37 HA 0.03 0.15 0.44 -0.75 4.18 4.05 2kpsA3 ILE 37 HB 0.11 -0.01 0.01 -0.04 1.89 1.96 2kpsA3 ILE 37 HG12 -0.00 0.09 -0.01 -0.04 1.49 1.53 2kpsA3 ILE 37 HG13 0.04 -0.11 0.05 -0.04 1.21 1.14 2kpsA3 ILE 37 HG23 0.04 0.02 -0.01 -0.04 0.93 0.93 2kpsA3 ILE 37 HD13 0.01 0.01 0.05 -0.04 0.88 0.90 2kpsA3 LEU 38 H 0.06 0.14 -0.54 -0.55 8.37 7.48 2kpsA3 LEU 38 HA 0.02 0.11 0.64 -0.75 4.35 4.37 2kpsA3 LEU 38 HB2 0.03 -0.00 0.05 -0.04 1.64 1.67 2kpsA3 LEU 38 HB3 0.02 0.04 -0.02 -0.04 1.64 1.63 2kpsA3 LEU 38 HG 0.05 -0.04 -0.17 -0.04 1.64 1.44 2kpsA3 LEU 38 HD13 0.01 -0.06 -0.26 -0.04 0.93 0.58 2kpsA3 LEU 38 HD23 0.01 0.00 -0.04 -0.04 0.89 0.81 2kpsA3 ASN 39 H 0.03 0.33 -0.17 -0.55 8.53 8.17 2kpsA3 ASN 39 HA 0.01 0.06 0.46 -0.75 4.76 4.54 2kpsA3 ASN 39 HB2 0.02 0.06 0.20 -0.04 2.88 3.12 2kpsA3 ASN 39 HB3 0.01 -0.05 0.08 -0.04 2.79 2.79 2kpsA3 ASN 39 HD21 0.02 -0.09 -0.05 -0.04 7.03 6.87 2kpsA3 ASN 39 HD22 0.02 -0.12 -0.04 -0.04 7.74 7.57 2kpsA3 ASN 40 H 0.02 0.09 -0.62 -0.55 8.53 7.47 2kpsA3 ASN 40 HA 0.01 0.15 0.69 -0.75 4.76 4.86 2kpsA3 ASN 40 HB2 0.01 -0.02 -0.05 -0.04 2.88 2.78 2kpsA3 ASN 40 HB3 0.01 0.02 -0.01 -0.04 2.79 2.77 2kpsA3 ASN 40 HD21 0.01 -0.01 0.00 -0.04 7.03 6.99 2kpsA3 ASN 40 HD22 0.00 -0.03 0.03 -0.04 7.74 7.71 2kpsA3 LEU 41 H 0.01 0.27 -0.44 -0.55 8.37 7.67 2kpsA3 LEU 41 HA 0.00 0.04 0.85 -0.75 4.35 4.49 2kpsA3 LEU 41 HB2 0.01 0.10 0.36 -0.04 1.64 2.06 2kpsA3 LEU 41 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.61 2kpsA3 LEU 41 HG 0.01 0.03 0.04 -0.04 1.64 1.67 2kpsA3 LEU 41 HD13 -0.00 -0.04 -0.06 -0.04 0.93 0.79 2kpsA3 LEU 41 HD23 -0.01 0.01 0.08 -0.04 0.89 0.92 2kpsA3 THR 42 H -0.00 0.08 0.18 -0.55 8.28 7.99 2kpsA3 THR 42 HA -0.00 0.27 0.78 -0.75 4.39 4.68 2kpsA3 THR 42 HB -0.00 0.15 -0.05 -0.04 4.32 4.38 2kpsA3 THR 42 HG23 -0.00 -0.04 0.01 -0.04 1.22 1.14 2kpsA3 LYS 43 H -0.00 0.16 0.19 -0.55 8.42 8.21 2kpsA3 LYS 43 HA -0.01 0.19 0.66 -0.75 4.32 4.40 2kpsA3 LYS 43 HB2 0.00 0.09 0.05 -0.04 1.87 1.98 2kpsA3 LYS 43 HB3 0.00 0.06 0.09 -0.04 1.79 1.90 2kpsA3 LYS 43 HG2 0.00 -0.09 0.17 -0.04 1.46 1.50 2kpsA3 LYS 43 HG3 -0.00 0.03 -0.02 -0.04 1.46 1.43 2kpsA3 LYS 43 HD2 0.00 0.04 -0.00 -0.04 1.69 1.69 2kpsA3 LYS 43 HD3 0.01 0.04 0.03 -0.04 1.68 1.72 2kpsA3 LYS 43 HE2 0.00 -0.02 0.03 -0.04 2.99 2.97 2kpsA3 LYS 43 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 2kpsA3 GLU 44 H -0.01 -0.00 0.05 -0.55 8.60 8.09 2kpsA3 GLU 44 HA -0.01 0.17 0.43 -0.75 4.29 4.13 2kpsA3 GLU 44 HB2 -0.01 0.06 0.04 -0.04 2.09 2.14 2kpsA3 GLU 44 HB3 -0.01 -0.01 0.09 -0.04 1.99 2.02 2kpsA3 GLU 44 HG2 -0.01 -0.15 0.08 -0.04 2.34 2.23 2kpsA3 GLU 44 HG3 -0.01 0.06 -0.15 -0.04 2.34 2.21 2kpsA3 GLN 45 H -0.01 -0.09 -0.56 -0.55 8.47 7.26 2kpsA3 GLN 45 HA -0.01 0.10 0.47 -0.75 4.36 4.17 2kpsA3 GLN 45 HB2 -0.01 -0.06 0.06 -0.04 2.15 2.10 2kpsA3 GLN 45 HB3 -0.01 0.07 0.07 -0.04 2.02 2.10 2kpsA3 GLN 45 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.36 2kpsA3 GLN 45 HG3 -0.01 0.01 -0.11 -0.04 2.39 2.24 2kpsA3 GLN 45 HE21 0.00 -0.02 0.04 -0.04 6.97 6.95 2kpsA3 GLN 45 HE22 0.00 -0.01 0.02 -0.04 7.69 7.67 2kpsA3 ILE 46 H -0.02 0.08 -0.21 -0.55 8.25 7.54 2kpsA3 ILE 46 HA -0.06 -0.01 0.44 -0.75 4.18 3.80 2kpsA3 ILE 46 HB -0.04 0.11 0.08 -0.04 1.89 2.00 2kpsA3 ILE 46 HG12 -0.03 0.13 0.23 -0.04 1.49 1.78 2kpsA3 ILE 46 HG13 -0.05 -0.02 0.05 -0.04 1.21 1.14 2kpsA3 ILE 46 HG23 -0.12 -0.02 -0.10 -0.04 0.93 0.65 2kpsA3 ILE 46 HD13 -0.07 -0.05 -0.01 -0.04 0.88 0.71 2kpsA3 SER 47 H -0.04 0.34 0.29 -0.55 8.46 8.51 2kpsA3 SER 47 HA 0.03 0.13 0.84 -0.75 4.49 4.74 2kpsA3 SER 47 HB2 0.04 0.15 0.24 -0.04 3.95 4.34 2kpsA3 SER 47 HB3 0.09 -0.10 0.02 -0.04 3.93 3.90 2kpsA3 LEU 48 H 0.07 0.31 0.15 -0.55 8.37 8.35 2kpsA3 LEU 48 HA 0.19 0.06 0.72 -0.75 4.35 4.57 2kpsA3 LEU 48 HB2 0.05 0.05 -0.01 -0.04 1.64 1.70 2kpsA3 LEU 48 HB3 0.08 -0.03 -0.05 -0.04 1.64 1.59 2kpsA3 LEU 48 HG -0.01 -0.06 -0.68 -0.04 1.64 0.84 2kpsA3 LEU 48 HD13 -0.02 0.03 -0.12 -0.04 0.93 0.77 2kpsA3 LEU 48 HD23 0.00 0.00 -0.11 -0.04 0.89 0.74 2kpsA3 TRP 49 H 0.17 0.20 0.04 -0.55 7.97 7.83 2kpsA3 TRP 49 HA -0.02 0.26 0.64 -0.75 4.62 4.75 2kpsA3 TRP 49 HB2 -0.08 0.09 -0.02 -0.04 3.23 3.18 2kpsA3 TRP 49 HB3 -0.20 -0.05 -0.18 -0.04 3.23 2.76 2kpsA3 TRP 49 HD1 -0.04 -0.00 0.06 -0.04 7.22 7.20 2kpsA3 TRP 49 HE1 -0.03 -0.19 0.04 -0.04 10.20 9.98 2kpsA3 TRP 49 HE3 -0.61 -0.00 -0.09 -0.04 7.59 6.85 2kpsA3 TRP 49 HZ2 -0.04 -0.07 -0.04 -0.04 7.44 7.25 2kpsA3 TRP 49 HZ3 -0.27 0.01 -0.04 -0.04 7.13 6.79 2kpsA3 TRP 49 HH2 -0.05 -0.00 -0.03 -0.04 7.19 7.06 2kpsA3 ILE 50 H -0.13 0.29 0.20 -0.55 8.25 8.06 2kpsA3 ILE 50 HA -0.52 0.31 0.84 -0.75 4.18 4.06 2kpsA3 ILE 50 HB -0.09 -0.07 0.04 -0.04 1.89 1.74 2kpsA3 ILE 50 HG12 -0.08 0.23 -0.11 -0.04 1.49 1.49 2kpsA3 ILE 50 HG13 -0.06 -0.15 -0.25 -0.04 1.21 0.71 2kpsA3 ILE 50 HG23 -0.10 0.03 -0.21 -0.04 0.93 0.61 2kpsA3 ILE 50 HD13 0.01 0.00 -0.15 -0.04 0.88 0.71 2kpsA3 ASP 51 H -0.54 0.33 0.16 -0.55 8.40 7.80 2kpsA3 ASP 51 HA -0.09 0.02 0.78 -0.75 4.63 4.59 2kpsA3 ASP 51 HB2 -0.74 0.05 0.07 -0.04 2.71 2.05 2kpsA3 ASP 51 HB3 -0.26 0.06 0.25 -0.04 2.70 2.70 2kpsA3 ALA 52 H 0.08 0.13 0.09 -0.55 8.40 8.15 2kpsA3 ALA 52 HA 0.00 0.20 0.63 -0.75 4.34 4.41 2kpsA3 ALA 52 HB3 0.04 -0.03 -0.16 -0.04 1.41 1.22 2kpsA3 THR 53 H 0.05 0.03 -0.36 -0.55 8.28 7.46 2kpsA3 THR 53 HA 0.05 0.09 0.55 -0.75 4.39 4.33 2kpsA3 THR 53 HB 0.11 -0.05 0.08 -0.04 4.32 4.42 2kpsA3 THR 53 HG23 0.05 0.01 -0.01 -0.04 1.22 1.23 2kpsA3 GLY 54 H 0.02 0.13 0.21 -0.55 8.43 8.25 2kpsA3 GLY 54 HA2 0.00 -0.02 0.29 -0.51 4.01 3.78 2kpsA3 GLY 54 HA3 -0.00 0.07 0.46 -0.51 4.01 4.03 2kpsA3 LYS 55 H 0.01 0.17 -0.06 -0.55 8.42 7.99 2kpsA3 LYS 55 HA -0.05 0.09 0.69 -0.75 4.32 4.30 2kpsA3 LYS 55 HB2 0.01 0.20 -0.06 -0.04 1.87 1.98 2kpsA3 LYS 55 HB3 0.02 -0.05 -0.01 -0.04 1.79 1.71 2kpsA3 LYS 55 HG2 0.04 -0.04 -0.12 -0.04 1.46 1.29 2kpsA3 LYS 55 HG3 -0.00 0.05 -0.09 -0.04 1.46 1.37 2kpsA3 LYS 55 HD2 -0.04 0.05 -0.21 -0.04 1.69 1.45 2kpsA3 LYS 55 HD3 -0.00 -0.04 -0.11 -0.04 1.68 1.49 2kpsA3 LYS 55 HE2 0.05 -0.01 -0.17 -0.04 2.99 2.83 2kpsA3 LYS 55 HE3 -0.08 -0.03 -0.09 -0.04 2.99 2.75 2kpsA3 ALA 56 H -0.07 0.16 0.09 -0.55 8.40 8.04 2kpsA3 ALA 56 HA 0.01 0.06 0.57 -0.75 4.34 4.22 2kpsA3 ALA 56 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 2kpsA3 VAL 57 H 0.03 0.05 0.12 -0.55 8.24 7.89 2kpsA3 VAL 57 HA 0.06 0.07 0.36 -0.75 4.13 3.86 2kpsA3 VAL 57 HB 0.04 -0.03 0.08 -0.04 2.12 2.17 2kpsA3 VAL 57 HG13 0.03 0.05 0.10 -0.04 0.97 1.11 2kpsA3 VAL 57 HG23 0.03 -0.00 0.05 -0.04 0.95 0.99 2kpsA3 GLY 58 H 0.06 0.21 0.30 -0.55 8.43 8.45 2kpsA3 GLY 58 HA2 0.02 -0.01 0.35 -0.51 4.01 3.86 2kpsA3 GLY 58 HA3 0.07 0.15 0.87 -0.51 4.01 4.60 2kpsA3 GLU 59 H -0.24 0.21 0.16 -0.55 8.60 8.19 2kpsA3 GLU 59 HA -0.01 0.23 0.89 -0.75 4.29 4.65 2kpsA3 GLU 59 HB2 -0.09 -0.02 0.02 -0.04 2.09 1.95 2kpsA3 GLU 59 HB3 -0.04 -0.03 -0.12 -0.04 1.99 1.76 2kpsA3 GLU 59 HG2 -0.13 -0.09 0.05 -0.04 2.34 2.13 2kpsA3 GLU 59 HG3 -0.21 0.00 0.07 -0.04 2.34 2.16 2kpsA3 HIS 60 H 0.05 0.29 0.20 -0.55 8.41 8.41 2kpsA3 HIS 60 HA -0.01 0.07 0.72 -0.75 4.63 4.66 2kpsA3 HIS 60 HB2 0.00 0.01 -0.07 -0.04 3.26 3.17 2kpsA3 HIS 60 HB3 -0.00 0.05 0.05 -0.04 3.20 3.26 2kpsA3 HIS 60 HD2 -0.00 -0.04 0.06 -0.04 6.97 6.94 2kpsA3 HIS 60 HE1 0.01 0.10 -0.12 -0.04 7.75 7.70 2kpsA3 THR 61 H 0.06 0.10 0.15 -0.55 8.28 8.05 2kpsA3 THR 61 HA -0.00 0.29 0.67 -0.75 4.39 4.59 2kpsA3 THR 61 HB -0.01 -0.03 0.04 -0.04 4.32 4.27 2kpsA3 THR 61 HG23 0.02 -0.01 0.02 -0.04 1.22 1.20 2kpsA3 VAL 62 H 0.01 0.43 0.35 -0.55 8.24 8.47 2kpsA3 VAL 62 HA -0.01 0.12 0.86 -0.75 4.13 4.34 2kpsA3 VAL 62 HB -0.03 0.04 -0.00 -0.04 2.12 2.08 2kpsA3 VAL 62 HG13 0.03 0.03 -0.26 -0.04 0.97 0.73 2kpsA3 VAL 62 HG23 0.02 0.02 -0.03 -0.04 0.95 0.93 2kpsA3 LYS 63 H -0.04 0.14 0.18 -0.55 8.42 8.15 2kpsA3 LYS 63 HA -0.01 0.09 0.63 -0.75 4.32 4.27 2kpsA3 LYS 63 HB2 -0.04 0.02 0.13 -0.04 1.87 1.93 2kpsA3 LYS 63 HB3 -0.01 0.01 0.06 -0.04 1.79 1.81 2kpsA3 LYS 63 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.40 2kpsA3 LYS 63 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.41 2kpsA3 LYS 63 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 2kpsA3 LYS 63 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2kpsA3 LYS 63 HE2 -0.02 0.00 0.05 -0.04 2.99 2.98 2kpsA3 LYS 63 HE3 -0.02 0.03 0.03 -0.04 2.99 2.99 2kpsA3 ILE 64 H 0.02 0.11 0.12 -0.55 8.25 7.96 2kpsA3 ILE 64 HA -0.02 0.12 0.55 -0.75 4.18 4.08 2kpsA3 ILE 64 HB 0.08 0.06 0.23 -0.04 1.89 2.22 2kpsA3 ILE 64 HG12 0.04 0.05 0.11 -0.04 1.49 1.65 2kpsA3 ILE 64 HG13 0.05 0.05 0.01 -0.04 1.21 1.27 2kpsA3 ILE 64 HG23 0.06 0.01 0.02 -0.04 0.93 0.97 2kpsA3 ILE 64 HD13 0.02 -0.01 -0.21 -0.04 0.88 0.64 2kpsA3 TYR 65 H 0.14 0.21 0.19 -0.55 8.29 8.28 2kpsA3 TYR 65 HA 0.08 0.12 0.49 -0.75 4.56 4.49 2kpsA3 TYR 65 HB2 -0.05 0.38 -0.17 -0.04 3.06 3.18 2kpsA3 TYR 65 HB3 0.09 -0.11 0.07 -0.04 2.98 2.98 2kpsA3 TYR 65 HD2 0.06 0.11 0.02 -0.04 7.15 7.30 2kpsA3 TYR 65 HE2 0.16 0.01 0.02 -0.04 6.85 6.99 2kpsA3 TRP 66 H -0.59 0.23 0.12 -0.55 7.97 7.19 2kpsA3 TRP 66 HA -0.00 0.06 0.60 -0.75 4.62 4.52 2kpsA3 TRP 66 HB2 -0.15 0.09 -0.25 -0.04 3.23 2.88 2kpsA3 TRP 66 HB3 -0.25 -0.01 0.06 -0.04 3.23 2.99 2kpsA3 TRP 66 HD1 -0.04 -0.01 -0.22 -0.04 7.22 6.91 2kpsA3 TRP 66 HE1 0.00 0.08 -0.04 -0.04 10.20 10.19 2kpsA3 TRP 66 HE3 -0.03 0.11 0.04 -0.04 7.59 7.66 2kpsA3 TRP 66 HZ2 0.01 -0.03 -0.17 -0.04 7.44 7.21 2kpsA3 TRP 66 HZ3 -0.01 0.01 -0.03 -0.04 7.13 7.06 2kpsA3 TRP 66 HH2 -0.00 -0.04 -0.16 -0.04 7.19 6.94 2kpsA3 GLN 67 H -0.30 0.17 0.04 -0.55 8.47 7.84 2kpsA3 GLN 67 HA 0.14 0.07 0.59 -0.75 4.36 4.41 2kpsA3 GLN 67 HB2 0.37 0.05 -0.15 -0.04 2.15 2.38 2kpsA3 GLN 67 HB3 0.15 0.18 0.20 -0.04 2.02 2.51 2kpsA3 GLN 67 HG2 0.14 -0.03 0.01 -0.04 2.40 2.48 2kpsA3 GLN 67 HG3 0.08 -0.00 -0.07 -0.04 2.39 2.36 2kpsA3 GLN 67 HE21 0.09 -0.01 -0.07 -0.04 6.97 6.94 2kpsA3 GLN 67 HE22 0.11 -0.01 0.00 -0.04 7.69 7.75 2kpsA3 LEU 68 H 0.03 0.26 0.15 -0.55 8.37 8.26 2kpsA3 LEU 68 HA -0.04 0.24 0.75 -0.75 4.35 4.55 2kpsA3 LEU 68 HB2 -0.10 -0.09 0.04 -0.04 1.64 1.45 2kpsA3 LEU 68 HB3 -0.22 0.10 -0.02 -0.04 1.64 1.46 2kpsA3 LEU 68 HG -0.88 -0.13 -0.13 -0.04 1.64 0.45 2kpsA3 LEU 68 HD13 0.29 -0.02 -0.04 -0.04 0.93 1.12 2kpsA3 LEU 68 HD23 -0.75 0.01 -0.07 -0.04 0.89 0.03 2kpsA3 PRO 69 HA 0.06 0.15 0.50 -0.51 4.44 4.64 2kpsA3 PRO 69 HB2 0.03 0.01 0.12 -0.04 2.28 2.40 2kpsA3 PRO 69 HB3 0.03 0.04 0.09 -0.04 2.02 2.13 2kpsA3 PRO 69 HG2 0.02 0.01 -0.06 -0.04 2.03 1.95 2kpsA3 PRO 69 HG3 0.01 0.06 0.04 -0.04 2.03 2.11 2kpsA3 PRO 69 HD2 -0.01 0.07 0.16 -0.04 3.68 3.85 2kpsA3 PRO 69 HD3 0.00 0.20 0.16 -0.04 3.65 3.97 2kpsA3 ALA 70 H 0.06 -0.02 -0.60 -0.55 8.40 7.29 2kpsA3 ALA 70 HA 0.09 0.07 0.54 -0.75 4.34 4.28 2kpsA3 ALA 70 HB3 0.11 -0.01 0.02 -0.04 1.41 1.48 2kpsA3 GLY 71 H 0.17 0.06 0.11 -0.55 8.43 8.22 2kpsA3 GLY 71 HA2 0.14 0.25 0.74 -0.51 4.01 4.63 2kpsA3 GLY 71 HA3 0.11 0.00 0.35 -0.51 4.01 3.96 2kpsA3 ILE 72 H 0.24 0.01 -0.22 -0.55 8.25 7.73 2kpsA3 ILE 72 HA 0.18 0.10 0.49 -0.75 4.18 4.19 2kpsA3 ILE 72 HB 0.13 -0.16 0.09 -0.04 1.89 1.91 2kpsA3 ILE 72 HG12 0.02 0.01 -0.30 -0.04 1.49 1.17 2kpsA3 ILE 72 HG13 0.06 0.18 0.10 -0.04 1.21 1.51 2kpsA3 ILE 72 HG23 0.29 0.02 -0.23 -0.04 0.93 0.96 2kpsA3 ILE 72 HD13 -0.19 0.03 0.17 -0.04 0.88 0.84 2kpsA3 GLU 73 H 0.04 0.13 0.15 -0.55 8.60 8.37 2kpsA3 GLU 73 HA -0.01 0.17 0.76 -0.75 4.29 4.46 2kpsA3 GLU 73 HB2 -0.01 0.06 -0.03 -0.04 2.09 2.06 2kpsA3 GLU 73 HB3 0.01 0.03 0.00 -0.04 1.99 1.99 2kpsA3 GLU 73 HG2 -0.01 -0.05 0.15 -0.04 2.34 2.38 2kpsA3 GLU 73 HG3 -0.00 -0.02 -0.13 -0.04 2.34 2.15 2kpsA3 MET 74 H -0.10 0.19 0.06 -0.55 8.47 8.06 2kpsA3 MET 74 HA 0.01 0.06 0.52 -0.75 4.52 4.35 2kpsA3 MET 74 HB2 -0.20 0.01 0.14 -0.04 2.15 2.06 2kpsA3 MET 74 HB3 -0.20 0.03 -0.06 -0.04 2.03 1.76 2kpsA3 MET 74 HG2 -0.99 0.01 -0.10 -0.04 2.63 1.51 2kpsA3 MET 74 HG3 -0.48 -0.00 -0.03 -0.04 2.56 2.01 2kpsA3 MET 74 HE3 -1.35 0.01 -0.04 -0.04 2.10 0.68 2kpsA3 VAL 75 H 0.04 0.22 0.23 -0.55 8.24 8.18 2kpsA3 VAL 75 HA -0.01 0.05 0.45 -0.75 4.13 3.86 2kpsA3 VAL 75 HB 0.02 0.18 0.31 -0.04 2.12 2.59 2kpsA3 VAL 75 HG13 0.00 -0.02 -0.01 -0.04 0.97 0.90 2kpsA3 VAL 75 HG23 0.01 0.01 0.13 -0.04 0.95 1.06 2kpsA3 SER 76 H 0.04 0.19 0.10 -0.55 8.46 8.24 2kpsA3 SER 76 HA 0.00 0.13 0.52 -0.75 4.49 4.39 2kpsA3 SER 76 HB2 0.00 0.11 -0.18 -0.04 3.95 3.85 2kpsA3 SER 76 HB3 0.02 -0.04 -0.08 -0.04 3.93 3.78 2kpsA3 ILE 77 H 0.01 0.20 0.06 -0.55 8.25 7.98 2kpsA3 ILE 77 HA 0.07 0.19 0.93 -0.75 4.18 4.61 2kpsA3 ILE 77 HB 0.01 -0.05 0.06 -0.04 1.89 1.88 2kpsA3 ILE 77 HG12 0.08 -0.03 -0.36 -0.04 1.49 1.14 2kpsA3 ILE 77 HG13 0.05 -0.02 -0.08 -0.04 1.21 1.12 2kpsA3 ILE 77 HG23 0.04 0.02 -0.06 -0.04 0.93 0.89 2kpsA3 ILE 77 HD13 0.24 0.01 0.06 -0.04 0.88 1.15 2kpsA3 PRO 78 HA 0.01 0.10 0.54 -0.51 4.44 4.58 2kpsA3 PRO 78 HB2 0.01 0.06 0.13 -0.04 2.28 2.44 2kpsA3 PRO 78 HB3 0.01 -0.03 -0.01 -0.04 2.02 1.96 2kpsA3 PRO 78 HG2 0.03 0.12 -0.05 -0.04 2.03 2.09 2kpsA3 PRO 78 HG3 0.03 -0.01 -0.34 -0.04 2.03 1.67 2kpsA3 PRO 78 HD2 0.06 0.12 0.19 -0.04 3.68 4.00 2kpsA3 PRO 78 HD3 0.04 0.04 0.01 -0.04 3.65 3.70 2kpsA3 ASP 79 H -0.00 0.12 0.18 -0.55 8.40 8.15 2kpsA3 ASP 79 HA 0.01 0.23 0.79 -0.75 4.63 4.91 2kpsA3 ASP 79 HB2 -0.02 -0.04 -0.03 -0.04 2.71 2.58 2kpsA3 ASP 79 HB3 -0.01 -0.02 0.10 -0.04 2.70 2.73 2kpsA3 VAL 80 H -0.01 0.32 0.25 -0.55 8.24 8.25 2kpsA3 VAL 80 HA -0.07 0.11 0.78 -0.75 4.13 4.20 2kpsA3 VAL 80 HB 0.05 0.04 -0.21 -0.04 2.12 1.96 2kpsA3 VAL 80 HG13 0.06 0.04 -0.05 -0.04 0.97 0.98 2kpsA3 VAL 80 HG23 0.15 0.03 -0.11 -0.04 0.95 0.98 2kpsA3 THR 81 H -0.32 0.25 0.14 -0.55 8.28 7.80 2kpsA3 THR 81 HA -0.08 0.27 0.76 -0.75 4.39 4.59 2kpsA3 THR 81 HB -0.21 -0.00 -0.05 -0.04 4.32 4.01 2kpsA3 THR 81 HG23 -0.10 0.01 -0.22 -0.04 1.22 0.86 2kpsA3 TYR 82 H -0.00 0.29 0.17 -0.55 8.29 8.19 2kpsA3 TYR 82 HA -0.01 0.08 0.47 -0.75 4.56 4.34 2kpsA3 TYR 82 HB2 0.01 0.02 -0.20 -0.04 3.06 2.85 2kpsA3 TYR 82 HB3 0.01 -0.07 0.16 -0.04 2.98 3.03 2kpsA3 TYR 82 HD2 0.01 -0.04 -0.13 -0.04 7.15 6.94 2kpsA3 TYR 82 HE2 0.00 -0.02 -0.06 -0.04 6.85 6.72 2kpsA3 THR 83 H 0.21 0.13 0.21 -0.55 8.28 8.28 2kpsA3 THR 83 HA 0.06 0.48 1.07 -0.75 4.39 5.24 2kpsA3 THR 83 HB 0.06 -0.05 0.05 -0.04 4.32 4.33 2kpsA3 THR 83 HG23 0.03 0.02 -0.00 -0.04 1.22 1.23 2kpsA3 LEU 84 H 0.05 0.40 0.35 -0.55 8.37 8.64 2kpsA3 LEU 84 HA 0.04 0.12 0.97 -0.75 4.35 4.73 2kpsA3 LEU 84 HB2 0.06 -0.08 0.06 -0.04 1.64 1.63 2kpsA3 LEU 84 HB3 0.05 0.09 -0.03 -0.04 1.64 1.71 2kpsA3 LEU 84 HG 0.08 -0.04 -0.32 -0.04 1.64 1.32 2kpsA3 LEU 84 HD13 0.07 0.02 -0.20 -0.04 0.93 0.78 2kpsA3 LEU 84 HD23 0.06 0.05 -0.18 -0.04 0.89 0.77 2kpsA3 LYS 85 H 0.03 0.43 0.20 -0.55 8.42 8.53 2kpsA3 LYS 85 HA 0.03 0.07 0.90 -0.75 4.32 4.56 2kpsA3 LYS 85 HB2 0.03 0.05 0.00 -0.04 1.87 1.91 2kpsA3 LYS 85 HB3 0.03 -0.04 -0.09 -0.04 1.79 1.65 2kpsA3 LYS 85 HG2 0.03 -0.02 -0.09 -0.04 1.46 1.34 2kpsA3 LYS 85 HG3 0.03 0.07 -0.21 -0.04 1.46 1.31 2kpsA3 LYS 85 HD2 0.05 0.01 -0.07 -0.04 1.69 1.63 2kpsA3 LYS 85 HD3 0.03 -0.05 -0.07 -0.04 1.68 1.55 2kpsA3 LYS 85 HE2 0.08 0.01 -0.03 -0.04 2.99 3.01 2kpsA3 LYS 85 HE3 0.04 0.07 -0.21 -0.04 2.99 2.85 2kpsA3 ALA 86 H 0.02 0.07 0.15 -0.55 8.40 8.10 2kpsA3 ALA 86 HA 0.02 0.06 0.52 -0.75 4.34 4.18 2kpsA3 ALA 86 HB3 0.02 0.01 0.13 -0.04 1.41 1.52 2kpsA3 LYS 87 H 0.02 0.61 0.20 -0.55 8.42 8.70 2kpsA3 LYS 87 HA 0.02 -0.03 0.30 -0.75 4.32 3.86 2kpsA3 LYS 87 HB2 0.02 0.00 -0.32 -0.04 1.87 1.53 2kpsA3 LYS 87 HB3 0.02 -0.01 0.00 -0.04 1.79 1.76 2kpsA3 LYS 87 HG2 0.02 0.02 -0.20 -0.04 1.46 1.26 2kpsA3 LYS 87 HG3 0.01 -0.07 -0.05 -0.04 1.46 1.31 2kpsA3 LYS 87 HD2 0.01 0.10 -0.05 -0.04 1.69 1.71 2kpsA3 LYS 87 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 2kpsA3 LYS 87 HE2 0.01 0.04 -0.08 -0.04 2.99 2.92 2kpsA3 LYS 87 HE3 0.00 -0.04 -0.07 -0.04 2.99 2.84 2kpsA3 GLU 88 H 0.01 -0.14 0.18 -0.55 8.60 8.11 2kpsA3 GLU 88 HA 0.03 0.09 0.42 -0.75 4.29 4.07 2kpsA3 GLU 88 HB2 0.02 0.17 -0.28 -0.04 2.09 1.96 2kpsA3 GLU 88 HB3 0.04 -0.04 -0.13 -0.04 1.99 1.83 2kpsA3 GLU 88 HG2 -0.02 -0.04 -0.10 -0.04 2.34 2.14 2kpsA3 GLU 88 HG3 -0.06 0.03 0.08 -0.04 2.34 2.35 2kpsA3 ASP 89 H -0.01 -0.14 0.12 -0.55 8.40 7.82 2kpsA3 ASP 89 HA -0.10 0.05 0.22 -0.75 4.63 4.05 2kpsA3 ASP 89 HB2 -0.07 -0.01 -0.05 -0.04 2.71 2.54 2kpsA3 ASP 89 HB3 -0.18 -0.05 -0.14 -0.04 2.70 2.29 2kpsA3 PRO 90 HA 0.04 0.20 0.44 -0.51 4.44 4.61 2kpsA3 PRO 90 HB2 0.04 0.02 0.00 -0.04 2.28 2.31 2kpsA3 PRO 90 HB3 0.08 0.16 0.09 -0.04 2.02 2.31 2kpsA3 PRO 90 HG2 0.05 -0.24 0.10 -0.04 2.03 1.90 2kpsA3 PRO 90 HG3 0.16 -0.00 0.07 -0.04 2.03 2.21 2kpsA3 PRO 90 HD2 -0.13 0.12 -0.16 -0.04 3.68 3.47 2kpsA3 PRO 90 HD3 -0.02 0.26 -0.03 -0.04 3.65 3.82 2kpsA3 LEU 91 H -0.03 -0.19 -0.04 -0.55 8.37 7.57 2kpsA3 LEU 91 HA -0.01 0.18 0.41 -0.75 4.35 4.18 2kpsA3 LEU 91 HB2 -0.00 0.02 0.06 -0.04 1.64 1.67 2kpsA3 LEU 91 HB3 0.00 0.20 -0.12 -0.04 1.64 1.68 2kpsA3 LEU 91 HG 0.02 -0.30 0.03 -0.04 1.64 1.35 2kpsA3 LEU 91 HD13 0.01 0.02 -0.14 -0.04 0.93 0.78 2kpsA3 LEU 91 HD23 0.02 0.02 -0.10 -0.04 0.89 0.79 2kpsA3 GLU 92 H -0.05 -0.23 0.13 -0.55 8.60 7.90 2kpsA3 GLU 92 HA -0.09 0.16 0.50 -0.75 4.29 4.11 2kpsA3 GLU 92 HB2 -0.01 0.20 -0.10 -0.04 2.09 2.13 2kpsA3 GLU 92 HB3 0.00 -0.12 -0.02 -0.04 1.99 1.81 2kpsA3 GLU 92 HG2 -0.00 -0.02 -0.13 -0.04 2.34 2.15 2kpsA3 GLU 92 HG3 -0.02 0.06 0.11 -0.04 2.34 2.45 2kpsA3 HIS 93 H 0.01 -0.04 0.16 -0.55 8.41 8.00 2kpsA3 HIS 93 HA -0.18 0.18 0.43 -0.75 4.63 4.32 2kpsA3 HIS 93 HB2 -0.07 0.06 0.18 -0.04 3.26 3.39 2kpsA3 HIS 93 HB3 -0.24 -0.07 0.22 -0.04 3.20 3.07 2kpsA3 HIS 93 HD2 -0.03 0.05 0.04 -0.04 6.97 6.98 2kpsA3 HIS 93 HE1 -0.27 0.06 -0.01 -0.04 7.75 7.48 2kpsA3 HIS 94 H -0.76 0.07 0.15 -0.55 8.41 7.33 2kpsA3 HIS 94 HA -0.32 0.17 0.50 -0.75 4.63 4.22 2kpsA3 HIS 94 HB2 -0.52 -0.03 0.02 -0.04 3.26 2.69 2kpsA3 HIS 94 HB3 -0.40 0.01 0.16 -0.04 3.20 2.93 2kpsA3 HIS 94 HD2 -0.10 -0.06 0.03 -0.04 6.97 6.79 2kpsA3 HIS 94 HE1 -0.13 -0.02 0.02 -0.04 7.75 7.58 2kpsA3 HIS 95 H -0.11 -0.02 0.09 -0.55 8.41 7.82 2kpsA3 HIS 95 HA 0.07 0.03 0.47 -0.75 4.63 4.45 2kpsA3 HIS 95 HB2 0.07 -0.02 0.21 -0.04 3.26 3.48 2kpsA3 HIS 95 HB3 0.07 0.12 0.10 -0.04 3.20 3.45 2kpsA3 HIS 95 HD2 0.12 0.07 0.05 -0.04 6.97 7.16 2kpsA3 HIS 95 HE1 -0.54 0.02 0.05 -0.04 7.75 7.24 2kpsA3 HIS 96 H -0.09 0.17 0.39 -0.55 8.41 8.34 2kpsA3 HIS 96 HA -0.07 0.10 0.34 -0.75 4.63 4.25 2kpsA3 HIS 96 HB2 -0.03 -0.06 0.07 -0.04 3.26 3.20 2kpsA3 HIS 96 HB3 -0.15 -0.03 0.04 -0.04 3.20 3.02 2kpsA3 HIS 96 HD2 0.00 -0.09 0.11 -0.04 6.97 6.95 2kpsA3 HIS 96 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.66 2kpsA3 HIS 97 H -0.31 0.20 0.10 -0.55 8.41 7.86 2kpsA3 HIS 97 HA -0.00 -0.03 0.53 -0.75 4.63 4.37 2kpsA3 HIS 97 HB2 0.04 0.01 0.00 -0.04 3.26 3.27 2kpsA3 HIS 97 HB3 0.04 0.13 -0.17 -0.04 3.20 3.16 2kpsA3 HIS 97 HD2 0.03 0.24 -0.05 -0.04 6.97 7.14 2kpsA3 HIS 97 HE1 0.02 -0.03 0.01 -0.04 7.75 7.70 2kpsA3 HIS 98 H 0.08 0.07 0.03 -0.55 8.41 8.04 2kpsA3 HIS 98 HA 0.02 0.12 0.26 -0.75 4.63 4.28 2kpsA3 HIS 98 HB2 0.05 0.01 0.09 -0.04 3.26 3.37 2kpsA3 HIS 98 HB3 0.03 0.04 0.07 -0.04 3.20 3.30 2kpsA3 HIS 98 HD2 0.01 0.02 -0.01 -0.04 6.97 6.95 2kpsA3 HIS 98 HE1 0.03 0.02 -0.02 -0.04 7.75 7.73