============================================================================= 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 3.695 19.958 -6.837 -99.200 -91.000 TYR 34 0.840 -15.789 2.120 -22.897 -99.200 -91.000 TRP 49 1.040 -14.802 23.774 -7.793 -99.200 -91.000 TRP6 49 1.020 -17.182 23.505 -7.925 -99.200 -91.000 HIS 60 0.900 -14.983 22.226 8.056 -99.200 -91.000 TYR 65 0.840 -19.725 18.772 -6.288 -99.200 -91.000 TRP 66 1.040 -14.979 12.134 -11.178 -99.200 -91.000 TRP6 66 1.020 -17.126 11.770 -10.181 -99.200 -91.000 TYR 82 0.840 -3.406 19.377 4.839 -99.200 -91.000 HIS 93 0.900 7.481 35.189 2.376 -99.200 -91.000 HIS 94 0.900 3.665 32.748 5.292 -99.200 -91.000 HIS 95 0.900 6.799 42.412 6.417 -99.200 -91.000 HIS 96 0.900 1.166 41.474 11.991 -99.200 -91.000 HIS 97 0.900 8.339 43.658 14.982 -99.200 -91.000 HIS 98 0.900 4.905 38.450 16.628 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kpsA9 MET 1 HA 0.02 -0.07 0.21 -0.75 4.52 3.92 2kpsA9 MET 1 HB2 0.02 0.02 0.11 -0.04 2.15 2.26 2kpsA9 MET 1 HB3 0.02 0.01 0.01 -0.04 2.03 2.03 2kpsA9 MET 1 HG2 0.01 -0.01 0.04 -0.04 2.63 2.63 2kpsA9 MET 1 HG3 0.01 0.00 0.04 -0.04 2.56 2.57 2kpsA9 MET 1 HE3 0.01 -0.00 0.00 -0.04 2.10 2.07 2kpsA9 LYS 2 H 0.03 0.11 0.10 -0.55 8.42 8.11 2kpsA9 LYS 2 HA 0.07 -0.05 0.34 -0.75 4.32 3.93 2kpsA9 LYS 2 HB2 0.04 -0.06 -0.17 -0.04 1.87 1.64 2kpsA9 LYS 2 HB3 0.05 0.21 0.09 -0.04 1.79 2.09 2kpsA9 LYS 2 HG2 0.05 0.02 0.05 -0.04 1.46 1.54 2kpsA9 LYS 2 HG3 0.13 -0.02 0.13 -0.04 1.46 1.66 2kpsA9 LYS 2 HD2 0.09 -0.04 0.05 -0.04 1.69 1.75 2kpsA9 LYS 2 HD3 0.06 0.00 0.01 -0.04 1.68 1.71 2kpsA9 LYS 2 HE2 0.20 -0.01 0.00 -0.04 2.99 3.14 2kpsA9 LYS 2 HE3 0.09 -0.01 0.01 -0.04 2.99 3.04 2kpsA9 THR 3 H 0.04 0.09 -0.38 -0.55 8.28 7.48 2kpsA9 THR 3 HA 0.06 0.18 0.52 -0.75 4.39 4.40 2kpsA9 THR 3 HB 0.03 -0.01 0.13 -0.04 4.32 4.43 2kpsA9 THR 3 HG23 0.02 0.03 -0.10 -0.04 1.22 1.13 2kpsA9 LEU 4 H 0.07 -0.09 -0.66 -0.55 8.37 7.15 2kpsA9 LEU 4 HA -0.03 0.08 0.36 -0.75 4.35 4.00 2kpsA9 LEU 4 HB2 -0.14 0.08 -0.01 -0.04 1.64 1.52 2kpsA9 LEU 4 HB3 -0.31 -0.09 0.16 -0.04 1.64 1.36 2kpsA9 LEU 4 HG -0.00 -0.12 0.00 -0.04 1.64 1.48 2kpsA9 LEU 4 HD13 -0.08 0.01 0.01 -0.04 0.93 0.83 2kpsA9 LEU 4 HD23 -0.05 0.02 -0.03 -0.04 0.89 0.79 2kpsA9 TYR 5 H -0.38 0.11 0.10 -0.55 8.29 7.57 2kpsA9 TYR 5 HA 0.01 -0.01 0.23 -0.75 4.56 4.03 2kpsA9 TYR 5 HB2 0.01 0.24 -0.16 -0.04 3.06 3.10 2kpsA9 TYR 5 HB3 0.01 0.01 0.12 -0.04 2.98 3.08 2kpsA9 TYR 5 HD2 0.01 0.05 -0.20 -0.04 7.15 6.97 2kpsA9 TYR 5 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 2kpsA9 ASP 6 H 0.02 -0.05 -0.56 -0.55 8.40 7.26 2kpsA9 ASP 6 HA 0.06 0.12 0.39 -0.75 4.63 4.44 2kpsA9 ASP 6 HB2 0.01 -0.08 0.05 -0.04 2.71 2.64 2kpsA9 ASP 6 HB3 0.02 -0.03 0.02 -0.04 2.70 2.67 2kpsA9 LEU 7 H 0.02 -0.01 -0.29 -0.55 8.37 7.54 2kpsA9 LEU 7 HA 0.05 0.26 0.66 -0.75 4.35 4.57 2kpsA9 LEU 7 HB2 0.01 -0.04 0.01 -0.04 1.64 1.59 2kpsA9 LEU 7 HB3 0.04 0.01 -0.07 -0.04 1.64 1.57 2kpsA9 LEU 7 HG 0.02 -0.10 -0.38 -0.04 1.64 1.13 2kpsA9 LEU 7 HD13 0.01 0.00 -0.10 -0.04 0.93 0.80 2kpsA9 LEU 7 HD23 0.04 0.06 -0.10 -0.04 0.89 0.86 2kpsA9 PRO 8 HA 0.07 -0.02 0.46 -0.51 4.44 4.44 2kpsA9 PRO 8 HB2 0.09 0.02 0.01 -0.04 2.28 2.36 2kpsA9 PRO 8 HB3 0.15 -0.03 0.02 -0.04 2.02 2.12 2kpsA9 PRO 8 HG2 0.06 0.02 0.10 -0.04 2.03 2.17 2kpsA9 PRO 8 HG3 0.08 0.06 0.03 -0.04 2.03 2.16 2kpsA9 PRO 8 HD2 0.06 0.14 -0.01 -0.04 3.68 3.83 2kpsA9 PRO 8 HD3 0.08 0.34 -0.45 -0.04 3.65 3.57 2kpsA9 ILE 9 H 0.05 0.14 0.12 -0.55 8.25 8.01 2kpsA9 ILE 9 HA 0.09 0.17 0.53 -0.75 4.18 4.22 2kpsA9 ILE 9 HB 0.06 0.03 -0.07 -0.04 1.89 1.87 2kpsA9 ILE 9 HG12 0.06 -0.06 -0.16 -0.04 1.49 1.29 2kpsA9 ILE 9 HG13 0.07 0.03 -0.30 -0.04 1.21 0.97 2kpsA9 ILE 9 HG23 0.12 0.02 -0.27 -0.04 0.93 0.75 2kpsA9 ILE 9 HD13 0.02 0.02 -0.05 -0.04 0.88 0.83 2kpsA9 VAL 10 H 0.15 0.28 0.15 -0.55 8.24 8.26 2kpsA9 VAL 10 HA 0.09 0.11 0.82 -0.75 4.13 4.40 2kpsA9 VAL 10 HB 0.12 0.02 0.14 -0.04 2.12 2.36 2kpsA9 VAL 10 HG13 0.05 0.00 -0.02 -0.04 0.97 0.96 2kpsA9 VAL 10 HG23 0.06 0.03 -0.05 -0.04 0.95 0.95 2kpsA9 LEU 11 H 0.10 0.24 0.20 -0.55 8.37 8.36 2kpsA9 LEU 11 HA 0.24 0.12 0.90 -0.75 4.35 4.85 2kpsA9 LEU 11 HB2 0.08 0.04 0.01 -0.04 1.64 1.72 2kpsA9 LEU 11 HB3 0.08 0.01 -0.06 -0.04 1.64 1.62 2kpsA9 LEU 11 HG 0.09 0.02 -0.22 -0.04 1.64 1.49 2kpsA9 LEU 11 HD13 0.03 0.01 -0.15 -0.04 0.93 0.78 2kpsA9 LEU 11 HD23 0.07 0.03 -0.05 -0.04 0.89 0.90 2kpsA9 ARG 12 H 0.19 0.03 0.18 -0.55 8.46 8.31 2kpsA9 ARG 12 HA 0.06 0.18 0.55 -0.75 4.34 4.38 2kpsA9 ARG 12 HB2 0.02 0.03 0.01 -0.04 1.90 1.92 2kpsA9 ARG 12 HB3 0.03 0.20 -0.10 -0.04 1.80 1.89 2kpsA9 ARG 12 HG2 0.19 -0.05 -0.17 -0.04 1.67 1.60 2kpsA9 ARG 12 HG3 0.12 -0.02 -0.02 -0.04 1.67 1.70 2kpsA9 ARG 12 HD2 -0.13 0.05 -0.13 -0.04 3.22 2.98 2kpsA9 ARG 12 HD3 -0.41 0.01 -0.08 -0.04 3.22 2.70 2kpsA9 ASN 13 H 0.26 0.11 0.18 -0.55 8.53 8.53 2kpsA9 ASN 13 HA 0.10 0.12 0.26 -0.75 4.76 4.48 2kpsA9 ASN 13 HB2 0.19 -0.25 0.21 -0.04 2.88 2.99 2kpsA9 ASN 13 HB3 0.12 0.03 -0.03 -0.04 2.79 2.87 2kpsA9 ASN 13 HD21 0.19 -0.01 -0.01 -0.04 7.03 7.17 2kpsA9 ASN 13 HD22 0.43 0.06 -0.01 -0.04 7.74 8.18 2kpsA9 LEU 14 H 0.07 0.08 -1.65 -0.55 8.37 6.32 2kpsA9 LEU 14 HA 0.03 0.13 0.51 -0.75 4.35 4.27 2kpsA9 LEU 14 HB2 0.05 -0.00 -0.02 -0.04 1.64 1.62 2kpsA9 LEU 14 HB3 0.03 0.19 -0.19 -0.04 1.64 1.63 2kpsA9 LEU 14 HG 0.06 -0.17 -0.24 -0.04 1.64 1.25 2kpsA9 LEU 14 HD13 0.05 -0.03 -0.15 -0.04 0.93 0.76 2kpsA9 LEU 14 HD23 0.03 0.02 -0.24 -0.04 0.89 0.66 2kpsA9 PRO 15 HA 0.01 0.03 0.34 -0.51 4.44 4.32 2kpsA9 PRO 15 HB2 0.01 -0.11 -0.02 -0.04 2.28 2.11 2kpsA9 PRO 15 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 2kpsA9 PRO 15 HG2 0.00 0.01 0.02 -0.04 2.03 2.02 2kpsA9 PRO 15 HG3 0.00 0.07 0.08 -0.04 2.03 2.15 2kpsA9 PRO 15 HD2 0.01 0.02 0.08 -0.04 3.68 3.75 2kpsA9 PRO 15 HD3 0.01 0.37 0.23 -0.04 3.65 4.22 2kpsA9 GLU 16 H 0.01 0.11 0.19 -0.55 8.60 8.37 2kpsA9 GLU 16 HA 0.01 0.20 0.46 -0.75 4.29 4.21 2kpsA9 GLU 16 HB2 0.01 -0.05 0.09 -0.04 2.09 2.10 2kpsA9 GLU 16 HB3 0.01 0.04 0.10 -0.04 1.99 2.10 2kpsA9 GLU 16 HG2 0.01 -0.04 0.11 -0.04 2.34 2.38 2kpsA9 GLU 16 HG3 0.01 -0.01 0.06 -0.04 2.34 2.35 2kpsA9 ASP 17 H 0.01 -0.04 -0.39 -0.55 8.40 7.43 2kpsA9 ASP 17 HA 0.01 0.18 0.63 -0.75 4.63 4.70 2kpsA9 ASP 17 HB2 0.01 -0.03 -0.00 -0.04 2.71 2.64 2kpsA9 ASP 17 HB3 0.01 0.01 0.11 -0.04 2.70 2.79 2kpsA9 LEU 18 H 0.02 0.50 -0.46 -0.55 8.37 7.88 2kpsA9 LEU 18 HA 0.02 0.05 0.78 -0.75 4.35 4.44 2kpsA9 LEU 18 HB2 0.02 -0.07 -0.20 -0.04 1.64 1.35 2kpsA9 LEU 18 HB3 0.02 0.04 -0.08 -0.04 1.64 1.57 2kpsA9 LEU 18 HG 0.03 0.09 -0.25 -0.04 1.64 1.47 2kpsA9 LEU 18 HD13 0.04 0.03 -0.30 -0.04 0.93 0.66 2kpsA9 LEU 18 HD23 0.02 -0.00 -0.28 -0.04 0.89 0.58 2kpsA9 VAL 19 H 0.04 0.39 0.11 -0.55 8.24 8.22 2kpsA9 VAL 19 HA 0.03 0.14 0.60 -0.75 4.13 4.15 2kpsA9 VAL 19 HB 0.03 -0.01 -0.00 -0.04 2.12 2.10 2kpsA9 VAL 19 HG13 0.02 0.00 -0.27 -0.04 0.97 0.68 2kpsA9 VAL 19 HG23 0.04 -0.02 -0.23 -0.04 0.95 0.69 2kpsA9 LEU 20 H 0.04 0.21 0.08 -0.55 8.37 8.15 2kpsA9 LEU 20 HA 0.07 0.13 0.91 -0.75 4.35 4.71 2kpsA9 LEU 20 HB2 0.05 0.02 -0.11 -0.04 1.64 1.55 2kpsA9 LEU 20 HB3 0.03 -0.00 -0.03 -0.04 1.64 1.59 2kpsA9 LEU 20 HG -0.01 -0.32 -0.18 -0.04 1.64 1.08 2kpsA9 LEU 20 HD13 0.08 -0.01 0.01 -0.04 0.93 0.97 2kpsA9 LEU 20 HD23 -0.01 -0.01 -0.20 -0.04 0.89 0.63 2kpsA9 GLU 21 H 0.10 0.27 0.21 -0.55 8.60 8.64 2kpsA9 GLU 21 HA 0.08 0.03 0.32 -0.75 4.29 3.97 2kpsA9 GLU 21 HB2 0.08 0.01 0.12 -0.04 2.09 2.25 2kpsA9 GLU 21 HB3 0.13 -0.00 0.09 -0.04 1.99 2.16 2kpsA9 GLU 21 HG2 0.20 0.20 0.26 -0.04 2.34 2.95 2kpsA9 GLU 21 HG3 0.30 -0.03 0.09 -0.04 2.34 2.66 2kpsA9 LYS 22 H -0.03 0.09 -0.38 -0.55 8.42 7.54 2kpsA9 LYS 22 HA 0.01 0.16 0.29 -0.75 4.32 4.03 2kpsA9 LYS 22 HB2 -0.02 -0.03 -0.32 -0.04 1.87 1.45 2kpsA9 LYS 22 HB3 -0.02 -0.17 -0.02 -0.04 1.79 1.53 2kpsA9 LYS 22 HG2 0.05 -0.03 0.14 -0.04 1.46 1.59 2kpsA9 LYS 22 HG3 0.04 0.19 0.30 -0.04 1.46 1.96 2kpsA9 LYS 22 HD2 0.05 -0.08 0.02 -0.04 1.69 1.64 2kpsA9 LYS 22 HD3 0.09 -0.02 0.05 -0.04 1.68 1.76 2kpsA9 LYS 22 HE2 0.07 -0.06 0.03 -0.04 2.99 2.98 2kpsA9 LYS 22 HE3 0.07 0.01 0.08 -0.04 2.99 3.11 2kpsA9 PRO 23 HA -0.00 0.04 0.22 -0.51 4.44 4.18 2kpsA9 PRO 23 HB2 0.04 -0.03 -0.03 -0.04 2.28 2.21 2kpsA9 PRO 23 HB3 0.04 0.21 0.08 -0.04 2.02 2.31 2kpsA9 PRO 23 HG2 0.06 0.07 0.07 -0.04 2.03 2.19 2kpsA9 PRO 23 HG3 0.04 0.00 0.08 -0.04 2.03 2.11 2kpsA9 PRO 23 HD2 0.05 0.10 0.15 -0.04 3.68 3.94 2kpsA9 PRO 23 HD3 0.03 0.15 0.19 -0.04 3.65 3.98 2kpsA9 LEU 24 H -0.09 -0.09 -1.12 -0.55 8.37 6.52 2kpsA9 LEU 24 HA -0.16 -0.01 0.23 -0.75 4.35 3.66 2kpsA9 LEU 24 HB2 -0.24 -0.03 0.10 -0.04 1.64 1.43 2kpsA9 LEU 24 HB3 -0.46 -0.03 0.02 -0.04 1.64 1.13 2kpsA9 LEU 24 HG -0.17 0.07 -0.50 -0.04 1.64 1.00 2kpsA9 LEU 24 HD13 -0.08 0.01 -0.02 -0.04 0.93 0.80 2kpsA9 LEU 24 HD23 -0.63 -0.03 -0.04 -0.04 0.89 0.16 2kpsA9 PRO 25 HA -0.03 0.22 0.31 -0.51 4.44 4.42 2kpsA9 PRO 25 HB2 -0.09 -0.13 0.10 -0.04 2.28 2.12 2kpsA9 PRO 25 HB3 -0.03 0.07 -0.11 -0.04 2.02 1.92 2kpsA9 PRO 25 HG2 -0.29 0.00 0.03 -0.04 2.03 1.74 2kpsA9 PRO 25 HG3 -0.48 -0.00 0.05 -0.04 2.03 1.56 2kpsA9 PRO 25 HD2 -0.18 0.05 0.06 -0.04 3.68 3.56 2kpsA9 PRO 25 HD3 -0.06 0.11 -0.07 -0.04 3.65 3.59 2kpsA9 GLU 26 H -0.06 1.19 0.66 -0.55 8.60 9.85 2kpsA9 GLU 26 HA -0.04 0.04 0.74 -0.75 4.29 4.28 2kpsA9 GLU 26 HB2 -0.04 0.10 0.22 -0.04 2.09 2.32 2kpsA9 GLU 26 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.92 2kpsA9 GLU 26 HG2 -0.04 -0.01 -0.10 -0.04 2.34 2.15 2kpsA9 GLU 26 HG3 -0.08 -0.08 -0.31 -0.04 2.34 1.82 2kpsA9 VAL 27 H -0.03 0.27 0.11 -0.55 8.24 8.04 2kpsA9 VAL 27 HA -0.03 0.09 0.51 -0.75 4.13 3.95 2kpsA9 VAL 27 HB -0.00 -0.02 -0.13 -0.04 2.12 1.93 2kpsA9 VAL 27 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.70 2kpsA9 VAL 27 HG23 0.00 0.00 -0.26 -0.04 0.95 0.66 2kpsA9 SER 28 H -0.05 0.22 0.03 -0.55 8.46 8.12 2kpsA9 SER 28 HA -0.04 0.14 0.80 -0.75 4.49 4.64 2kpsA9 SER 28 HB2 -0.03 0.01 -0.11 -0.04 3.95 3.78 2kpsA9 SER 28 HB3 -0.05 -0.02 0.12 -0.04 3.93 3.94 2kpsA9 VAL 29 H -0.04 0.19 0.10 -0.55 8.24 7.93 2kpsA9 VAL 29 HA -0.13 0.17 0.80 -0.75 4.13 4.22 2kpsA9 VAL 29 HB -0.09 -0.11 0.11 -0.04 2.12 1.99 2kpsA9 VAL 29 HG13 -0.09 0.02 -0.11 -0.04 0.97 0.75 2kpsA9 VAL 29 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.89 2kpsA9 THR 30 H -0.11 0.13 0.18 -0.55 8.28 7.93 2kpsA9 THR 30 HA -0.05 0.21 0.74 -0.75 4.39 4.54 2kpsA9 THR 30 HB -0.08 -0.05 0.00 -0.04 4.32 4.16 2kpsA9 THR 30 HG23 -0.04 0.00 0.07 -0.04 1.22 1.21 2kpsA9 ILE 31 H -0.07 0.02 0.10 -0.55 8.25 7.76 2kpsA9 ILE 31 HA -0.04 0.16 0.82 -0.75 4.18 4.37 2kpsA9 ILE 31 HB -0.01 0.01 0.04 -0.04 1.89 1.89 2kpsA9 ILE 31 HG12 -0.08 -0.07 0.18 -0.04 1.49 1.48 2kpsA9 ILE 31 HG13 -0.09 -0.06 0.00 -0.04 1.21 1.02 2kpsA9 ILE 31 HG23 0.03 0.02 -0.03 -0.04 0.93 0.91 2kpsA9 ILE 31 HD13 -0.23 0.06 0.15 -0.04 0.88 0.81 2kpsA9 ARG 32 H -0.03 0.22 0.16 -0.55 8.46 8.26 2kpsA9 ARG 32 HA -0.01 0.09 0.77 -0.75 4.34 4.44 2kpsA9 ARG 32 HB2 -0.05 -0.02 0.09 -0.04 1.90 1.88 2kpsA9 ARG 32 HB3 -0.04 0.06 -0.00 -0.04 1.80 1.78 2kpsA9 ARG 32 HG2 -0.02 0.08 -0.17 -0.04 1.67 1.52 2kpsA9 ARG 32 HG3 -0.03 -0.03 -0.61 -0.04 1.67 0.96 2kpsA9 ARG 32 HD2 -0.03 -0.02 -0.05 -0.04 3.22 3.08 2kpsA9 ARG 32 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.10 2kpsA9 ALA 33 H 0.00 0.14 0.01 -0.55 8.40 8.01 2kpsA9 ALA 33 HA -0.09 0.12 0.59 -0.75 4.34 4.21 2kpsA9 ALA 33 HB3 0.10 -0.02 0.03 -0.04 1.41 1.48 2kpsA9 TYR 34 H 0.25 0.05 0.10 -0.55 8.29 8.15 2kpsA9 TYR 34 HA 0.01 0.23 0.46 -0.75 4.56 4.51 2kpsA9 TYR 34 HB2 0.02 -0.09 0.18 -0.04 3.06 3.13 2kpsA9 TYR 34 HB3 0.01 -0.01 0.08 -0.04 2.98 3.02 2kpsA9 TYR 34 HD2 0.02 -0.06 0.05 -0.04 7.15 7.12 2kpsA9 TYR 34 HE2 0.02 0.07 -0.03 -0.04 6.85 6.86 2kpsA9 PRO 35 HA 0.04 0.12 0.30 -0.51 4.44 4.39 2kpsA9 PRO 35 HB2 0.05 0.00 0.03 -0.04 2.28 2.32 2kpsA9 PRO 35 HB3 0.03 0.09 0.07 -0.04 2.02 2.16 2kpsA9 PRO 35 HG2 0.03 0.06 0.09 -0.04 2.03 2.16 2kpsA9 PRO 35 HG3 0.01 0.10 0.09 -0.04 2.03 2.19 2kpsA9 PRO 35 HD2 0.09 0.06 0.22 -0.04 3.68 4.01 2kpsA9 PRO 35 HD3 -0.02 0.30 0.25 -0.04 3.65 4.14 2kpsA9 GLU 36 H 0.11 0.08 -0.40 -0.55 8.60 7.84 2kpsA9 GLU 36 HA 0.04 0.13 0.44 -0.75 4.29 4.15 2kpsA9 GLU 36 HB2 0.06 -0.07 0.06 -0.04 2.09 2.10 2kpsA9 GLU 36 HB3 0.03 0.08 -0.00 -0.04 1.99 2.05 2kpsA9 GLU 36 HG2 0.07 -0.06 0.03 -0.04 2.34 2.34 2kpsA9 GLU 36 HG3 0.03 0.05 0.02 -0.04 2.34 2.40 2kpsA9 ILE 37 H 0.11 0.12 -0.08 -0.55 8.25 7.85 2kpsA9 ILE 37 HA 0.04 0.12 0.41 -0.75 4.18 4.00 2kpsA9 ILE 37 HB 0.12 -0.02 0.04 -0.04 1.89 1.99 2kpsA9 ILE 37 HG12 0.02 0.09 0.01 -0.04 1.49 1.57 2kpsA9 ILE 37 HG13 0.06 -0.08 0.07 -0.04 1.21 1.21 2kpsA9 ILE 37 HG23 0.06 0.00 -0.03 -0.04 0.93 0.92 2kpsA9 ILE 37 HD13 0.07 -0.02 0.05 -0.04 0.88 0.94 2kpsA9 LEU 38 H 0.07 0.29 -0.52 -0.55 8.37 7.66 2kpsA9 LEU 38 HA 0.04 0.09 0.58 -0.75 4.35 4.31 2kpsA9 LEU 38 HB2 0.04 0.03 -0.04 -0.04 1.64 1.62 2kpsA9 LEU 38 HB3 0.03 0.03 -0.03 -0.04 1.64 1.63 2kpsA9 LEU 38 HG 0.06 -0.00 -0.32 -0.04 1.64 1.34 2kpsA9 LEU 38 HD13 0.02 -0.06 -0.24 -0.04 0.93 0.60 2kpsA9 LEU 38 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.78 2kpsA9 ASN 39 H 0.04 0.36 -0.17 -0.55 8.53 8.22 2kpsA9 ASN 39 HA 0.02 0.03 0.47 -0.75 4.76 4.54 2kpsA9 ASN 39 HB2 0.03 0.04 0.15 -0.04 2.88 3.06 2kpsA9 ASN 39 HB3 0.03 0.08 0.17 -0.04 2.79 3.02 2kpsA9 ASN 39 HD21 0.02 -0.01 0.05 -0.04 7.03 7.04 2kpsA9 ASN 39 HD22 0.01 -0.03 0.03 -0.04 7.74 7.71 2kpsA9 ASN 40 H 0.03 0.19 -0.42 -0.55 8.53 7.79 2kpsA9 ASN 40 HA 0.02 0.15 0.66 -0.75 4.76 4.83 2kpsA9 ASN 40 HB2 0.01 -0.03 0.14 -0.04 2.88 2.97 2kpsA9 ASN 40 HB3 0.02 -0.03 -0.01 -0.04 2.79 2.72 2kpsA9 ASN 40 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.95 2kpsA9 ASN 40 HD22 0.02 -0.07 -0.03 -0.04 7.74 7.61 2kpsA9 LEU 41 H 0.03 0.33 -0.57 -0.55 8.37 7.62 2kpsA9 LEU 41 HA 0.03 0.08 0.85 -0.75 4.35 4.56 2kpsA9 LEU 41 HB2 0.04 0.38 0.15 -0.04 1.64 2.17 2kpsA9 LEU 41 HB3 0.04 -0.01 0.09 -0.04 1.64 1.72 2kpsA9 LEU 41 HG 0.04 -0.02 0.05 -0.04 1.64 1.67 2kpsA9 LEU 41 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.85 2kpsA9 LEU 41 HD23 0.05 -0.03 -0.28 -0.04 0.89 0.59 2kpsA9 THR 42 H 0.03 0.18 0.16 -0.55 8.28 8.10 2kpsA9 THR 42 HA 0.03 0.22 0.91 -0.75 4.39 4.79 2kpsA9 THR 42 HB 0.02 0.12 -0.04 -0.04 4.32 4.37 2kpsA9 THR 42 HG23 0.02 -0.00 0.05 -0.04 1.22 1.25 2kpsA9 LYS 43 H 0.03 0.25 0.16 -0.55 8.42 8.31 2kpsA9 LYS 43 HA 0.04 0.02 0.35 -0.75 4.32 3.98 2kpsA9 LYS 43 HB2 0.04 0.01 0.12 -0.04 1.87 1.99 2kpsA9 LYS 43 HB3 0.04 0.18 0.15 -0.04 1.79 2.12 2kpsA9 LYS 43 HG2 0.03 -0.07 0.17 -0.04 1.46 1.55 2kpsA9 LYS 43 HG3 0.03 0.08 0.10 -0.04 1.46 1.62 2kpsA9 LYS 43 HD2 0.04 0.05 0.03 -0.04 1.69 1.77 2kpsA9 LYS 43 HD3 0.04 -0.07 0.02 -0.04 1.68 1.62 2kpsA9 LYS 43 HE2 0.02 0.01 0.03 -0.04 2.99 3.01 2kpsA9 LYS 43 HE3 0.02 0.03 0.02 -0.04 2.99 3.02 2kpsA9 GLU 44 H 0.03 -0.06 -0.65 -0.55 8.60 7.38 2kpsA9 GLU 44 HA 0.04 0.13 0.38 -0.75 4.29 4.08 2kpsA9 GLU 44 HB2 0.02 -0.05 -0.01 -0.04 2.09 2.01 2kpsA9 GLU 44 HB3 0.02 0.02 0.06 -0.04 1.99 2.05 2kpsA9 GLU 44 HG2 0.03 0.07 0.02 -0.04 2.34 2.42 2kpsA9 GLU 44 HG3 0.03 -0.10 0.01 -0.04 2.34 2.24 2kpsA9 GLN 45 H 0.03 0.97 -0.08 -0.55 8.47 8.85 2kpsA9 GLN 45 HA 0.03 0.05 0.52 -0.75 4.36 4.21 2kpsA9 GLN 45 HB2 0.03 -0.10 0.17 -0.04 2.15 2.21 2kpsA9 GLN 45 HB3 0.03 -0.03 0.11 -0.04 2.02 2.10 2kpsA9 GLN 45 HG2 0.02 -0.04 0.03 -0.04 2.40 2.38 2kpsA9 GLN 45 HG3 0.03 -0.01 -0.07 -0.04 2.39 2.30 2kpsA9 GLN 45 HE21 0.01 -0.02 0.05 -0.04 6.97 6.97 2kpsA9 GLN 45 HE22 0.01 -0.01 0.03 -0.04 7.69 7.68 2kpsA9 ILE 46 H 0.05 0.10 -0.12 -0.55 8.25 7.73 2kpsA9 ILE 46 HA 0.07 -0.07 0.38 -0.75 4.18 3.81 2kpsA9 ILE 46 HB 0.07 0.20 0.12 -0.04 1.89 2.25 2kpsA9 ILE 46 HG12 0.06 -0.04 0.01 -0.04 1.49 1.47 2kpsA9 ILE 46 HG13 0.07 -0.02 0.01 -0.04 1.21 1.23 2kpsA9 ILE 46 HG23 0.13 -0.02 -0.17 -0.04 0.93 0.83 2kpsA9 ILE 46 HD13 0.09 -0.02 -0.05 -0.04 0.88 0.86 2kpsA9 SER 47 H 0.06 0.31 0.36 -0.55 8.46 8.64 2kpsA9 SER 47 HA 0.07 0.12 0.77 -0.75 4.49 4.70 2kpsA9 SER 47 HB2 0.01 0.11 0.22 -0.04 3.95 4.24 2kpsA9 SER 47 HB3 0.05 -0.07 0.03 -0.04 3.93 3.90 2kpsA9 LEU 48 H 0.13 0.31 0.21 -0.55 8.37 8.46 2kpsA9 LEU 48 HA 0.21 0.10 0.75 -0.75 4.35 4.66 2kpsA9 LEU 48 HB2 0.12 0.10 -0.08 -0.04 1.64 1.75 2kpsA9 LEU 48 HB3 0.13 -0.06 -0.14 -0.04 1.64 1.53 2kpsA9 LEU 48 HG 0.18 0.06 -0.53 -0.04 1.64 1.31 2kpsA9 LEU 48 HD13 0.10 0.03 -0.23 -0.04 0.93 0.78 2kpsA9 LEU 48 HD23 0.18 -0.02 -0.11 -0.04 0.89 0.90 2kpsA9 TRP 49 H 0.22 0.22 -0.02 -0.55 7.97 7.85 2kpsA9 TRP 49 HA 0.06 0.17 0.62 -0.75 4.62 4.71 2kpsA9 TRP 49 HB2 0.03 0.13 0.05 -0.04 3.23 3.39 2kpsA9 TRP 49 HB3 0.05 0.04 -0.13 -0.04 3.23 3.15 2kpsA9 TRP 49 HD1 0.02 0.20 0.11 -0.04 7.22 7.51 2kpsA9 TRP 49 HE1 -0.01 -0.16 -0.02 -0.04 10.20 9.96 2kpsA9 TRP 49 HE3 -0.01 0.10 -0.06 -0.04 7.59 7.58 2kpsA9 TRP 49 HZ2 -0.10 -0.06 -0.04 -0.04 7.44 7.20 2kpsA9 TRP 49 HZ3 -0.30 0.03 -0.04 -0.04 7.13 6.78 2kpsA9 TRP 49 HH2 -0.27 0.00 -0.04 -0.04 7.19 6.85 2kpsA9 ILE 50 H 0.02 0.41 0.19 -0.55 8.25 8.32 2kpsA9 ILE 50 HA -0.36 0.00 0.86 -0.75 4.18 3.93 2kpsA9 ILE 50 HB -0.03 0.02 0.05 -0.04 1.89 1.89 2kpsA9 ILE 50 HG12 -0.05 -0.03 -0.07 -0.04 1.49 1.31 2kpsA9 ILE 50 HG13 -0.01 -0.05 -0.23 -0.04 1.21 0.87 2kpsA9 ILE 50 HG23 -0.06 -0.02 -0.24 -0.04 0.93 0.58 2kpsA9 ILE 50 HD13 0.00 0.04 -0.10 -0.04 0.88 0.78 2kpsA9 ASP 51 H -0.48 0.16 0.13 -0.55 8.40 7.66 2kpsA9 ASP 51 HA -0.12 0.08 0.75 -0.75 4.63 4.58 2kpsA9 ASP 51 HB2 -0.19 0.01 0.10 -0.04 2.71 2.58 2kpsA9 ASP 51 HB3 -1.23 0.07 0.05 -0.04 2.70 1.55 2kpsA9 ALA 52 H 0.04 0.16 0.02 -0.55 8.40 8.08 2kpsA9 ALA 52 HA -0.03 0.17 0.44 -0.75 4.34 4.17 2kpsA9 ALA 52 HB3 0.02 -0.01 -0.19 -0.04 1.41 1.19 2kpsA9 THR 53 H -0.01 0.19 -1.00 -0.55 8.28 6.90 2kpsA9 THR 53 HA 0.01 0.13 0.55 -0.75 4.39 4.33 2kpsA9 THR 53 HB 0.02 0.01 0.03 -0.04 4.32 4.34 2kpsA9 THR 53 HG23 0.07 -0.02 -0.03 -0.04 1.22 1.20 2kpsA9 GLY 54 H -0.01 0.14 0.18 -0.55 8.43 8.19 2kpsA9 GLY 54 HA2 -0.02 0.00 0.34 -0.51 4.01 3.82 2kpsA9 GLY 54 HA3 -0.02 0.04 0.37 -0.51 4.01 3.88 2kpsA9 LYS 55 H -0.07 0.05 -0.97 -0.55 8.42 6.88 2kpsA9 LYS 55 HA -0.43 0.12 0.59 -0.75 4.32 3.85 2kpsA9 LYS 55 HB2 -0.10 0.15 -0.22 -0.04 1.87 1.66 2kpsA9 LYS 55 HB3 -0.20 -0.02 -0.09 -0.04 1.79 1.44 2kpsA9 LYS 55 HG2 -0.07 -0.06 -0.13 -0.04 1.46 1.17 2kpsA9 LYS 55 HG3 -0.45 -0.03 -0.06 -0.04 1.46 0.88 2kpsA9 LYS 55 HD2 -0.11 0.01 -0.37 -0.04 1.69 1.19 2kpsA9 LYS 55 HD3 -0.05 0.01 -0.12 -0.04 1.68 1.47 2kpsA9 LYS 55 HE2 0.03 -0.05 -0.04 -0.04 2.99 2.88 2kpsA9 LYS 55 HE3 0.00 -0.02 0.00 -0.04 2.99 2.94 2kpsA9 ALA 56 H -0.58 0.24 0.05 -0.55 8.40 7.56 2kpsA9 ALA 56 HA -0.03 0.07 0.41 -0.75 4.34 4.02 2kpsA9 ALA 56 HB3 -0.00 0.02 -0.08 -0.04 1.41 1.31 2kpsA9 VAL 57 H 0.04 0.09 0.09 -0.55 8.24 7.91 2kpsA9 VAL 57 HA 0.08 0.05 0.39 -0.75 4.13 3.89 2kpsA9 VAL 57 HB 0.04 -0.01 0.10 -0.04 2.12 2.22 2kpsA9 VAL 57 HG13 0.03 0.04 0.04 -0.04 0.97 1.05 2kpsA9 VAL 57 HG23 0.03 -0.00 0.04 -0.04 0.95 0.97 2kpsA9 GLY 58 H 0.08 0.20 0.33 -0.55 8.43 8.50 2kpsA9 GLY 58 HA2 -0.00 -0.01 0.36 -0.51 4.01 3.85 2kpsA9 GLY 58 HA3 -0.01 0.15 0.88 -0.51 4.01 4.52 2kpsA9 GLU 59 H -0.30 0.21 0.18 -0.55 8.60 8.14 2kpsA9 GLU 59 HA -0.05 0.36 1.06 -0.75 4.29 4.90 2kpsA9 GLU 59 HB2 -0.10 -0.01 -0.00 -0.04 2.09 1.94 2kpsA9 GLU 59 HB3 -0.10 -0.01 -0.06 -0.04 1.99 1.79 2kpsA9 GLU 59 HG2 -0.14 -0.07 0.11 -0.04 2.34 2.20 2kpsA9 GLU 59 HG3 -0.19 0.02 0.11 -0.04 2.34 2.24 2kpsA9 HIS 60 H 0.06 0.31 0.24 -0.55 8.41 8.47 2kpsA9 HIS 60 HA 0.01 0.11 0.80 -0.75 4.63 4.78 2kpsA9 HIS 60 HB2 0.02 -0.03 -0.03 -0.04 3.26 3.19 2kpsA9 HIS 60 HB3 0.01 0.08 0.03 -0.04 3.20 3.27 2kpsA9 HIS 60 HD2 0.02 0.05 -0.35 -0.04 6.97 6.64 2kpsA9 HIS 60 HE1 0.01 0.00 -0.06 -0.04 7.75 7.66 2kpsA9 THR 61 H 0.07 0.14 0.17 -0.55 8.28 8.11 2kpsA9 THR 61 HA 0.04 0.33 0.87 -0.75 4.39 4.88 2kpsA9 THR 61 HB 0.01 -0.03 -0.02 -0.04 4.32 4.23 2kpsA9 THR 61 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.16 2kpsA9 VAL 62 H 0.01 0.49 0.35 -0.55 8.24 8.54 2kpsA9 VAL 62 HA -0.00 0.14 0.87 -0.75 4.13 4.39 2kpsA9 VAL 62 HB -0.03 -0.17 0.08 -0.04 2.12 1.96 2kpsA9 VAL 62 HG13 0.01 0.03 -0.29 -0.04 0.97 0.68 2kpsA9 VAL 62 HG23 -0.01 0.07 0.07 -0.04 0.95 1.05 2kpsA9 LYS 63 H -0.04 0.18 0.15 -0.55 8.42 8.16 2kpsA9 LYS 63 HA -0.07 0.14 0.51 -0.75 4.32 4.15 2kpsA9 LYS 63 HB2 -0.11 0.07 0.10 -0.04 1.87 1.89 2kpsA9 LYS 63 HB3 -0.07 -0.04 0.07 -0.04 1.79 1.71 2kpsA9 LYS 63 HG2 -0.10 -0.11 0.07 -0.04 1.46 1.27 2kpsA9 LYS 63 HG3 -0.29 0.11 -0.30 -0.04 1.46 0.94 2kpsA9 LYS 63 HD2 -0.16 0.03 -0.02 -0.04 1.69 1.50 2kpsA9 LYS 63 HD3 -0.08 -0.01 0.00 -0.04 1.68 1.55 2kpsA9 LYS 63 HE2 -0.06 -0.03 -0.01 -0.04 2.99 2.85 2kpsA9 LYS 63 HE3 -0.93 0.02 -0.07 -0.04 2.99 1.96 2kpsA9 ILE 64 H -0.05 -0.15 -0.39 -0.55 8.25 7.11 2kpsA9 ILE 64 HA -0.03 -0.10 0.34 -0.75 4.18 3.64 2kpsA9 ILE 64 HB 0.01 0.26 0.10 -0.04 1.89 2.22 2kpsA9 ILE 64 HG12 -0.01 -0.07 -0.10 -0.04 1.49 1.27 2kpsA9 ILE 64 HG13 -0.03 0.08 -0.38 -0.04 1.21 0.84 2kpsA9 ILE 64 HG23 0.08 -0.03 -0.18 -0.04 0.93 0.76 2kpsA9 ILE 64 HD13 -0.02 0.04 -0.18 -0.04 0.88 0.68 2kpsA9 TYR 65 H 0.03 0.39 0.21 -0.55 8.29 8.37 2kpsA9 TYR 65 HA 0.13 0.16 0.67 -0.75 4.56 4.77 2kpsA9 TYR 65 HB2 -0.44 0.10 0.22 -0.04 3.06 2.90 2kpsA9 TYR 65 HB3 0.08 0.01 0.13 -0.04 2.98 3.16 2kpsA9 TYR 65 HD2 -0.19 -0.05 0.01 -0.04 7.15 6.88 2kpsA9 TYR 65 HE2 -0.06 -0.01 -0.00 -0.04 6.85 6.74 2kpsA9 TRP 66 H 0.62 0.43 -0.05 -0.55 7.97 8.42 2kpsA9 TRP 66 HA 0.08 0.14 0.62 -0.75 4.62 4.70 2kpsA9 TRP 66 HB2 0.02 0.00 0.03 -0.04 3.23 3.24 2kpsA9 TRP 66 HB3 -0.01 0.06 0.07 -0.04 3.23 3.32 2kpsA9 TRP 66 HD1 0.02 -0.00 -0.18 -0.04 7.22 7.01 2kpsA9 TRP 66 HE1 0.01 -0.07 -0.14 -0.04 10.20 9.95 2kpsA9 TRP 66 HE3 -0.08 0.13 0.21 -0.04 7.59 7.81 2kpsA9 TRP 66 HZ2 -0.00 -0.06 -0.06 -0.04 7.44 7.28 2kpsA9 TRP 66 HZ3 -0.11 0.00 0.05 -0.04 7.13 7.03 2kpsA9 TRP 66 HH2 -0.03 -0.02 -0.00 -0.04 7.19 7.09 2kpsA9 GLN 67 H -0.03 0.85 0.39 -0.55 8.47 9.13 2kpsA9 GLN 67 HA -0.70 0.07 0.79 -0.75 4.36 3.77 2kpsA9 GLN 67 HB2 -0.06 -0.02 0.04 -0.04 2.15 2.08 2kpsA9 GLN 67 HB3 -0.15 -0.01 -0.01 -0.04 2.02 1.81 2kpsA9 GLN 67 HG2 -0.03 0.12 -0.57 -0.04 2.40 1.88 2kpsA9 GLN 67 HG3 -0.01 -0.06 -0.12 -0.04 2.39 2.16 2kpsA9 GLN 67 HE21 -0.21 -0.02 0.04 -0.04 6.97 6.73 2kpsA9 GLN 67 HE22 -0.31 -0.03 0.04 -0.04 7.69 7.34 2kpsA9 LEU 68 H -0.27 0.22 0.15 -0.55 8.37 7.93 2kpsA9 LEU 68 HA 0.01 0.19 0.87 -0.75 4.35 4.66 2kpsA9 LEU 68 HB2 0.03 0.04 0.02 -0.04 1.64 1.69 2kpsA9 LEU 68 HB3 0.08 -0.10 -0.00 -0.04 1.64 1.58 2kpsA9 LEU 68 HG 0.05 -0.03 -0.40 -0.04 1.64 1.21 2kpsA9 LEU 68 HD13 0.38 -0.01 -0.14 -0.04 0.93 1.13 2kpsA9 LEU 68 HD23 0.18 0.06 -0.10 -0.04 0.89 0.99 2kpsA9 PRO 69 HA -0.01 0.14 0.50 -0.51 4.44 4.56 2kpsA9 PRO 69 HB2 0.01 0.01 0.08 -0.04 2.28 2.33 2kpsA9 PRO 69 HB3 0.00 0.05 0.08 -0.04 2.02 2.11 2kpsA9 PRO 69 HG2 0.03 -0.00 -0.06 -0.04 2.03 1.96 2kpsA9 PRO 69 HG3 0.02 0.08 0.03 -0.04 2.03 2.11 2kpsA9 PRO 69 HD2 0.04 0.02 0.16 -0.04 3.68 3.85 2kpsA9 PRO 69 HD3 0.02 0.24 0.13 -0.04 3.65 4.00 2kpsA9 ALA 70 H 0.04 -0.03 -0.42 -0.55 8.40 7.44 2kpsA9 ALA 70 HA 0.05 0.12 0.50 -0.75 4.34 4.25 2kpsA9 ALA 70 HB3 0.10 -0.03 0.02 -0.04 1.41 1.46 2kpsA9 GLY 71 H 0.10 0.05 0.06 -0.55 8.43 8.10 2kpsA9 GLY 71 HA2 0.06 0.27 0.73 -0.51 4.01 4.55 2kpsA9 GLY 71 HA3 0.06 0.00 0.35 -0.51 4.01 3.91 2kpsA9 ILE 72 H 0.12 0.06 -0.28 -0.55 8.25 7.59 2kpsA9 ILE 72 HA 0.15 0.13 0.59 -0.75 4.18 4.29 2kpsA9 ILE 72 HB 0.10 -0.16 0.02 -0.04 1.89 1.81 2kpsA9 ILE 72 HG12 0.00 -0.02 -0.41 -0.04 1.49 1.02 2kpsA9 ILE 72 HG13 0.03 0.18 0.03 -0.04 1.21 1.41 2kpsA9 ILE 72 HG23 0.13 0.01 -0.26 -0.04 0.93 0.77 2kpsA9 ILE 72 HD13 -0.11 0.03 0.13 -0.04 0.88 0.89 2kpsA9 GLU 73 H 0.05 0.13 0.12 -0.55 8.60 8.35 2kpsA9 GLU 73 HA 0.09 0.18 0.77 -0.75 4.29 4.57 2kpsA9 GLU 73 HB2 0.05 0.02 -0.01 -0.04 2.09 2.11 2kpsA9 GLU 73 HB3 0.02 -0.03 0.04 -0.04 1.99 1.99 2kpsA9 GLU 73 HG2 0.03 0.11 -0.26 -0.04 2.34 2.18 2kpsA9 GLU 73 HG3 0.05 0.01 0.02 -0.04 2.34 2.38 2kpsA9 MET 74 H 0.11 0.19 0.07 -0.55 8.47 8.29 2kpsA9 MET 74 HA 0.04 0.02 0.55 -0.75 4.52 4.38 2kpsA9 MET 74 HB2 0.35 0.02 0.03 -0.04 2.15 2.51 2kpsA9 MET 74 HB3 0.12 0.01 0.11 -0.04 2.03 2.23 2kpsA9 MET 74 HG2 -0.29 0.01 -0.08 -0.04 2.63 2.23 2kpsA9 MET 74 HG3 -0.34 0.04 -0.09 -0.04 2.56 2.13 2kpsA9 MET 74 HE3 -0.01 0.01 -0.09 -0.04 2.10 1.96 2kpsA9 VAL 75 H -0.05 0.11 0.19 -0.55 8.24 7.95 2kpsA9 VAL 75 HA -0.03 0.10 0.49 -0.75 4.13 3.94 2kpsA9 VAL 75 HB -0.06 -0.08 0.07 -0.04 2.12 2.01 2kpsA9 VAL 75 HG13 -0.04 0.01 -0.06 -0.04 0.97 0.83 2kpsA9 VAL 75 HG23 -0.03 0.03 0.06 -0.04 0.95 0.97 2kpsA9 SER 76 H -0.13 0.07 0.09 -0.55 8.46 7.95 2kpsA9 SER 76 HA -0.11 0.18 0.68 -0.75 4.49 4.49 2kpsA9 SER 76 HB2 -0.11 -0.07 -0.06 -0.04 3.95 3.67 2kpsA9 SER 76 HB3 -0.10 0.05 -0.00 -0.04 3.93 3.83 2kpsA9 ILE 77 H -0.15 0.17 0.12 -0.55 8.25 7.84 2kpsA9 ILE 77 HA -0.43 0.20 0.93 -0.75 4.18 4.12 2kpsA9 ILE 77 HB -0.26 -0.05 -0.02 -0.04 1.89 1.52 2kpsA9 ILE 77 HG12 -0.15 -0.11 0.04 -0.04 1.49 1.22 2kpsA9 ILE 77 HG13 -0.21 0.26 -0.04 -0.04 1.21 1.17 2kpsA9 ILE 77 HG23 -0.11 -0.03 0.07 -0.04 0.93 0.82 2kpsA9 ILE 77 HD13 -0.53 0.03 0.14 -0.04 0.88 0.48 2kpsA9 PRO 78 HA -0.10 0.06 0.71 -0.51 4.44 4.60 2kpsA9 PRO 78 HB2 -0.09 -0.03 0.09 -0.04 2.28 2.21 2kpsA9 PRO 78 HB3 -0.12 0.18 0.16 -0.04 2.02 2.20 2kpsA9 PRO 78 HG2 -0.14 0.05 0.02 -0.04 2.03 1.93 2kpsA9 PRO 78 HG3 -0.16 -0.02 -0.06 -0.04 2.03 1.76 2kpsA9 PRO 78 HD2 -0.38 0.15 0.29 -0.04 3.68 3.69 2kpsA9 PRO 78 HD3 -0.32 0.09 0.20 -0.04 3.65 3.58 2kpsA9 ASP 79 H -0.06 0.13 0.23 -0.55 8.40 8.15 2kpsA9 ASP 79 HA -0.05 0.35 0.91 -0.75 4.63 5.09 2kpsA9 ASP 79 HB2 -0.03 -0.06 -0.06 -0.04 2.71 2.51 2kpsA9 ASP 79 HB3 -0.03 -0.03 -0.06 -0.04 2.70 2.54 2kpsA9 VAL 80 H -0.01 0.37 0.34 -0.55 8.24 8.39 2kpsA9 VAL 80 HA 0.01 0.10 0.75 -0.75 4.13 4.23 2kpsA9 VAL 80 HB -0.01 0.14 -0.13 -0.04 2.12 2.08 2kpsA9 VAL 80 HG13 0.00 0.00 -0.05 -0.04 0.97 0.89 2kpsA9 VAL 80 HG23 0.03 0.02 0.05 -0.04 0.95 1.00 2kpsA9 THR 81 H 0.06 0.25 0.21 -0.55 8.28 8.26 2kpsA9 THR 81 HA 0.07 0.32 0.89 -0.75 4.39 4.92 2kpsA9 THR 81 HB 0.02 -0.01 -0.02 -0.04 4.32 4.27 2kpsA9 THR 81 HG23 -0.00 0.02 -0.20 -0.04 1.22 1.00 2kpsA9 TYR 82 H 0.11 0.31 0.25 -0.55 8.29 8.41 2kpsA9 TYR 82 HA -0.00 0.08 0.48 -0.75 4.56 4.36 2kpsA9 TYR 82 HB2 0.01 0.04 -0.37 -0.04 3.06 2.70 2kpsA9 TYR 82 HB3 0.02 0.05 0.01 -0.04 2.98 3.01 2kpsA9 TYR 82 HD2 0.01 0.18 0.20 -0.04 7.15 7.50 2kpsA9 TYR 82 HE2 0.00 -0.01 0.05 -0.04 6.85 6.86 2kpsA9 THR 83 H 0.02 0.14 0.22 -0.55 8.28 8.11 2kpsA9 THR 83 HA 0.02 0.43 1.04 -0.75 4.39 5.13 2kpsA9 THR 83 HB -0.05 -0.04 0.08 -0.04 4.32 4.27 2kpsA9 THR 83 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18 2kpsA9 LEU 84 H 0.07 0.41 0.36 -0.55 8.37 8.67 2kpsA9 LEU 84 HA 0.09 0.09 0.98 -0.75 4.35 4.76 2kpsA9 LEU 84 HB2 0.10 -0.06 0.09 -0.04 1.64 1.72 2kpsA9 LEU 84 HB3 0.07 0.08 -0.05 -0.04 1.64 1.70 2kpsA9 LEU 84 HG 0.12 -0.05 -0.48 -0.04 1.64 1.19 2kpsA9 LEU 84 HD13 0.17 0.05 -0.13 -0.04 0.93 0.97 2kpsA9 LEU 84 HD23 0.06 0.01 -0.23 -0.04 0.89 0.70 2kpsA9 LYS 85 H 0.06 0.32 0.20 -0.55 8.42 8.45 2kpsA9 LYS 85 HA 0.03 0.08 0.89 -0.75 4.32 4.58 2kpsA9 LYS 85 HB2 0.03 0.07 0.00 -0.04 1.87 1.94 2kpsA9 LYS 85 HB3 0.04 -0.03 -0.04 -0.04 1.79 1.72 2kpsA9 LYS 85 HG2 0.06 -0.06 -0.03 -0.04 1.46 1.40 2kpsA9 LYS 85 HG3 0.05 0.07 -0.19 -0.04 1.46 1.35 2kpsA9 LYS 85 HD2 0.07 0.03 -0.09 -0.04 1.69 1.66 2kpsA9 LYS 85 HD3 0.07 -0.03 -0.06 -0.04 1.68 1.62 2kpsA9 LYS 85 HE2 0.14 -0.00 -0.07 -0.04 2.99 3.02 2kpsA9 LYS 85 HE3 0.09 -0.01 -0.19 -0.04 2.99 2.83 2kpsA9 ALA 86 H 0.02 0.08 0.16 -0.55 8.40 8.12 2kpsA9 ALA 86 HA 0.02 0.05 0.52 -0.75 4.34 4.18 2kpsA9 ALA 86 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 2kpsA9 LYS 87 H 0.01 0.59 0.15 -0.55 8.42 8.62 2kpsA9 LYS 87 HA 0.02 -0.02 0.31 -0.75 4.32 3.87 2kpsA9 LYS 87 HB2 0.01 0.02 -0.30 -0.04 1.87 1.56 2kpsA9 LYS 87 HB3 0.01 0.00 -0.00 -0.04 1.79 1.76 2kpsA9 LYS 87 HG2 0.00 -0.01 -0.17 -0.04 1.46 1.24 2kpsA9 LYS 87 HG3 0.01 -0.10 -0.02 -0.04 1.46 1.30 2kpsA9 LYS 87 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.60 2kpsA9 LYS 87 HD3 0.01 0.18 0.01 -0.04 1.68 1.84 2kpsA9 LYS 87 HE2 0.01 -0.06 0.04 -0.04 2.99 2.94 2kpsA9 LYS 87 HE3 0.01 -0.04 -0.09 -0.04 2.99 2.82 2kpsA9 GLU 88 H 0.00 -0.21 0.17 -0.55 8.60 8.02 2kpsA9 GLU 88 HA -0.03 0.12 0.44 -0.75 4.29 4.07 2kpsA9 GLU 88 HB2 -0.08 -0.03 0.04 -0.04 2.09 1.97 2kpsA9 GLU 88 HB3 -0.03 0.14 -0.24 -0.04 1.99 1.81 2kpsA9 GLU 88 HG2 0.02 0.06 -0.15 -0.04 2.34 2.24 2kpsA9 GLU 88 HG3 0.03 -0.04 -0.25 -0.04 2.34 2.04 2kpsA9 ASP 89 H -0.00 -0.25 0.11 -0.55 8.40 7.71 2kpsA9 ASP 89 HA -0.01 0.11 0.38 -0.75 4.63 4.36 2kpsA9 ASP 89 HB2 -0.02 0.02 0.03 -0.04 2.71 2.70 2kpsA9 ASP 89 HB3 -0.05 -0.00 -0.17 -0.04 2.70 2.44 2kpsA9 PRO 90 HA 0.05 0.06 0.33 -0.51 4.44 4.37 2kpsA9 PRO 90 HB2 0.07 -0.05 0.09 -0.04 2.28 2.35 2kpsA9 PRO 90 HB3 0.08 -0.00 0.12 -0.04 2.02 2.18 2kpsA9 PRO 90 HG2 0.19 0.11 0.22 -0.04 2.03 2.51 2kpsA9 PRO 90 HG3 0.14 0.03 0.21 -0.04 2.03 2.37 2kpsA9 PRO 90 HD2 0.07 0.15 0.28 -0.04 3.68 4.13 2kpsA9 PRO 90 HD3 0.07 0.21 0.36 -0.04 3.65 4.24 2kpsA9 LEU 91 H 0.02 -0.03 -0.26 -0.55 8.37 7.56 2kpsA9 LEU 91 HA 0.01 0.11 0.40 -0.75 4.35 4.11 2kpsA9 LEU 91 HB2 0.01 -0.04 0.03 -0.04 1.64 1.60 2kpsA9 LEU 91 HB3 0.02 0.19 0.02 -0.04 1.64 1.83 2kpsA9 LEU 91 HG 0.02 -0.10 -0.02 -0.04 1.64 1.50 2kpsA9 LEU 91 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.76 2kpsA9 LEU 91 HD23 0.02 0.00 -0.15 -0.04 0.89 0.72 2kpsA9 GLU 92 H 0.02 0.12 0.12 -0.55 8.60 8.32 2kpsA9 GLU 92 HA -0.01 0.04 0.50 -0.75 4.29 4.06 2kpsA9 GLU 92 HB2 0.01 0.18 -0.15 -0.04 2.09 2.08 2kpsA9 GLU 92 HB3 0.02 -0.03 -0.07 -0.04 1.99 1.87 2kpsA9 GLU 92 HG2 0.04 -0.01 -0.12 -0.04 2.34 2.21 2kpsA9 GLU 92 HG3 0.01 -0.01 0.11 -0.04 2.34 2.42 2kpsA9 HIS 93 H -0.01 0.09 0.09 -0.55 8.41 8.04 2kpsA9 HIS 93 HA -0.17 0.00 0.37 -0.75 4.63 4.08 2kpsA9 HIS 93 HB2 -0.02 -0.03 -0.07 -0.04 3.26 3.10 2kpsA9 HIS 93 HB3 -0.01 0.19 -0.08 -0.04 3.20 3.26 2kpsA9 HIS 93 HD2 0.08 0.11 -0.01 -0.04 6.97 7.10 2kpsA9 HIS 93 HE1 0.12 -0.00 0.05 -0.04 7.75 7.88 2kpsA9 HIS 94 H -1.23 0.09 0.14 -0.55 8.41 6.87 2kpsA9 HIS 94 HA -0.08 0.07 0.54 -0.75 4.63 4.40 2kpsA9 HIS 94 HB2 -0.35 -0.00 0.14 -0.04 3.26 3.01 2kpsA9 HIS 94 HB3 -0.11 0.02 -0.00 -0.04 3.20 3.07 2kpsA9 HIS 94 HD2 -0.05 0.03 -0.07 -0.04 6.97 6.83 2kpsA9 HIS 94 HE1 -0.03 0.03 0.01 -0.04 7.75 7.72 2kpsA9 HIS 95 H 0.11 0.20 0.08 -0.55 8.41 8.26 2kpsA9 HIS 95 HA 0.07 -0.01 0.49 -0.75 4.63 4.42 2kpsA9 HIS 95 HB2 0.12 0.15 -0.18 -0.04 3.26 3.31 2kpsA9 HIS 95 HB3 0.07 0.03 0.05 -0.04 3.20 3.30 2kpsA9 HIS 95 HD2 0.07 0.02 0.04 -0.04 6.97 7.05 2kpsA9 HIS 95 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.68 2kpsA9 HIS 96 H -0.18 0.14 -0.05 -0.55 8.41 7.77 2kpsA9 HIS 96 HA -0.20 0.08 0.53 -0.75 4.63 4.28 2kpsA9 HIS 96 HB2 -0.06 0.19 -0.09 -0.04 3.26 3.26 2kpsA9 HIS 96 HB3 -0.12 -0.07 0.03 -0.04 3.20 2.99 2kpsA9 HIS 96 HD2 -0.02 0.04 0.07 -0.04 6.97 7.02 2kpsA9 HIS 96 HE1 -0.03 -0.07 -0.06 -0.04 7.75 7.54 2kpsA9 HIS 97 H -0.35 0.13 0.09 -0.55 8.41 7.73 2kpsA9 HIS 97 HA -0.29 0.00 0.48 -0.75 4.63 4.07 2kpsA9 HIS 97 HB2 -0.20 -0.03 0.11 -0.04 3.26 3.10 2kpsA9 HIS 97 HB3 -0.21 0.02 0.09 -0.04 3.20 3.06 2kpsA9 HIS 97 HD2 -0.04 -0.03 0.04 -0.04 6.97 6.89 2kpsA9 HIS 97 HE1 0.01 -0.04 -0.03 -0.04 7.75 7.64 2kpsA9 HIS 98 H -0.82 0.05 0.11 -0.55 8.41 7.21 2kpsA9 HIS 98 HA -0.10 0.15 0.22 -0.75 4.63 4.15 2kpsA9 HIS 98 HB2 -0.33 -0.02 0.10 -0.04 3.26 2.97 2kpsA9 HIS 98 HB3 -0.12 0.03 0.08 -0.04 3.20 3.14 2kpsA9 HIS 98 HD2 -0.14 -0.03 0.06 -0.04 6.97 6.82 2kpsA9 HIS 98 HE1 -0.01 0.00 -0.00 -0.04 7.75 7.70