============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 7 1.000 14.313 -3.723 4.368 -99.200 -91.000 PHE 10 1.000 7.068 2.903 -2.712 -99.200 -91.000 HIS 11 0.900 7.185 -3.765 -3.950 -99.200 -91.000 PHE 13 1.000 10.951 0.109 6.231 -99.200 -91.000 TYR 17 0.840 4.778 -2.719 10.240 -99.200 -91.000 TYR 21 0.840 -0.248 -7.399 6.797 -99.200 -91.000 PHE 30 1.000 2.382 -13.795 2.481 -99.200 -91.000 HIS 32 0.900 -6.412 -12.999 -4.859 -99.200 -91.000 HIS 33 0.900 -0.855 -9.545 0.097 -99.200 -91.000 PHE 40 1.000 5.111 1.583 -7.430 -99.200 -91.000 TYR 43 0.840 13.461 0.007 -12.444 -99.200 -91.000 PHE 49 1.000 10.141 9.579 4.407 -99.200 -91.000 HIS 50 0.900 8.794 16.144 -0.256 -99.200 -91.000 PHE 56 1.000 1.334 7.633 -5.535 -99.200 -91.000 TYR 60 0.840 -0.906 2.812 -7.931 -99.200 -91.000 TYR 63 0.840 -1.783 1.979 -12.852 -99.200 -91.000 TYR 85 0.840 7.224 3.134 3.697 -99.200 -91.000 TYR 94 0.840 10.285 13.897 6.732 -99.200 -91.000 PHE 100 1.000 -5.853 7.489 7.540 -99.200 -91.000 PHE 103 1.000 -9.160 7.580 -1.314 -99.200 -91.000 HIS 107 0.900 -10.184 17.359 6.848 -99.200 -91.000 HIS 108 0.900 -18.669 19.685 8.138 -99.200 -91.000 HIS 109 0.900 -15.995 25.755 9.270 -99.200 -91.000 HIS 110 0.900 -9.787 24.858 3.431 -99.200 -91.000 HIS 111 0.900 -7.724 29.356 9.813 -99.200 -91.000 HIS 112 0.900 -2.398 25.119 10.329 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2keyA14 MET 1 HA 0.01 -0.01 0.15 -0.75 4.52 3.92 2keyA14 MET 1 HB2 0.01 -0.00 0.03 -0.04 2.15 2.15 2keyA14 MET 1 HB3 0.01 -0.07 0.03 -0.04 2.03 1.96 2keyA14 MET 1 HG2 0.00 0.04 -0.26 -0.04 2.63 2.37 2keyA14 MET 1 HG3 0.01 -0.00 -0.02 -0.04 2.56 2.50 2keyA14 MET 1 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.02 2keyA14 ASN 2 H 0.01 0.15 0.03 -0.55 8.53 8.17 2keyA14 ASN 2 HA -0.00 0.05 0.33 -0.75 4.76 4.39 2keyA14 ASN 2 HB2 0.00 -0.05 0.15 -0.04 2.88 2.93 2keyA14 ASN 2 HB3 -0.00 0.01 0.01 -0.04 2.79 2.77 2keyA14 ASN 2 HD21 0.00 0.01 0.03 -0.04 7.03 7.03 2keyA14 ASN 2 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71 2keyA14 ASN 3 H -0.00 0.08 -0.11 -0.55 8.53 7.96 2keyA14 ASN 3 HA -0.04 0.24 0.88 -0.75 4.76 5.09 2keyA14 ASN 3 HB2 -0.02 -0.08 0.09 -0.04 2.88 2.83 2keyA14 ASN 3 HB3 -0.06 0.02 0.10 -0.04 2.79 2.81 2keyA14 ASN 3 HD21 -0.02 -0.10 -0.21 -0.04 7.03 6.66 2keyA14 ASN 3 HD22 -0.02 -0.00 -0.09 -0.04 7.74 7.58 2keyA14 PRO 4 HA 0.05 0.12 0.52 -0.51 4.44 4.62 2keyA14 PRO 4 HB2 0.03 0.02 -0.05 -0.04 2.28 2.24 2keyA14 PRO 4 HB3 0.04 0.03 0.06 -0.04 2.02 2.12 2keyA14 PRO 4 HG2 0.00 0.04 -0.08 -0.04 2.03 1.95 2keyA14 PRO 4 HG3 0.01 0.10 -0.14 -0.04 2.03 1.96 2keyA14 PRO 4 HD2 -0.03 0.07 -0.03 -0.04 3.68 3.64 2keyA14 PRO 4 HD3 -0.01 0.32 -0.53 -0.04 3.65 3.39 2keyA14 SER 5 H 0.11 0.15 0.05 -0.55 8.46 8.23 2keyA14 SER 5 HA 0.16 0.07 0.55 -0.75 4.49 4.52 2keyA14 SER 5 HB2 0.22 0.03 0.20 -0.04 3.95 4.37 2keyA14 SER 5 HB3 0.53 -0.03 0.07 -0.04 3.93 4.47 2keyA14 ASP 6 H -0.51 0.39 0.18 -0.55 8.40 7.91 2keyA14 ASP 6 HA -0.06 0.20 0.71 -0.75 4.63 4.73 2keyA14 ASP 6 HB2 -0.16 0.07 -0.08 -0.04 2.71 2.50 2keyA14 ASP 6 HB3 -0.27 -0.02 0.00 -0.04 2.70 2.37 2keyA14 PHE 7 H -0.12 -0.02 -0.35 -0.55 8.34 7.30 2keyA14 PHE 7 HA 0.02 0.08 0.39 -0.75 4.62 4.36 2keyA14 PHE 7 HB2 0.17 0.03 -0.11 -0.04 3.15 3.19 2keyA14 PHE 7 HB3 0.04 -0.15 -0.19 -0.04 3.06 2.71 2keyA14 PHE 7 HD2 0.11 -0.01 -0.05 -0.04 7.28 7.29 2keyA14 PHE 7 HE2 -0.08 0.04 -0.02 -0.04 7.38 7.28 2keyA14 PHE 7 HZ -0.12 0.06 -0.01 -0.04 7.32 7.21 2keyA14 LYS 8 H 0.15 0.10 0.12 -0.55 8.42 8.24 2keyA14 LYS 8 HA 0.06 0.15 0.30 -0.75 4.32 4.08 2keyA14 LYS 8 HB2 0.07 -0.16 0.09 -0.04 1.87 1.82 2keyA14 LYS 8 HB3 0.05 0.06 -0.09 -0.04 1.79 1.77 2keyA14 LYS 8 HG2 0.06 0.09 0.06 -0.04 1.46 1.62 2keyA14 LYS 8 HG3 0.07 -0.03 0.11 -0.04 1.46 1.56 2keyA14 LYS 8 HD2 0.09 0.04 -0.01 -0.04 1.69 1.77 2keyA14 LYS 8 HD3 0.07 0.03 0.05 -0.04 1.68 1.78 2keyA14 LYS 8 HE2 0.08 0.05 0.03 -0.04 2.99 3.11 2keyA14 LYS 8 HE3 0.07 -0.01 0.03 -0.04 2.99 3.04 2keyA14 SER 9 H 0.06 -0.00 -0.13 -0.55 8.46 7.84 2keyA14 SER 9 HA 0.04 0.26 0.51 -0.75 4.49 4.55 2keyA14 SER 9 HB2 0.02 -0.20 0.20 -0.04 3.95 3.93 2keyA14 SER 9 HB3 -0.01 0.50 -0.30 -0.04 3.93 4.08 2keyA14 PHE 10 H 0.17 0.20 0.15 -0.55 8.34 8.31 2keyA14 PHE 10 HA -0.62 0.14 0.47 -0.75 4.62 3.85 2keyA14 PHE 10 HB2 -1.19 0.05 0.05 -0.04 3.15 2.02 2keyA14 PHE 10 HB3 -0.51 0.11 0.15 -0.04 3.06 2.76 2keyA14 PHE 10 HD2 -0.31 -0.06 0.03 -0.04 7.28 6.90 2keyA14 PHE 10 HE2 -0.29 0.06 -0.06 -0.04 7.38 7.05 2keyA14 PHE 10 HZ -0.88 0.12 -0.05 -0.04 7.32 6.46 2keyA14 HIS 11 H -1.22 0.11 -0.19 -0.55 8.41 6.57 2keyA14 HIS 11 HA -0.54 0.12 0.31 -0.75 4.63 3.76 2keyA14 HIS 11 HB2 -1.04 0.05 0.04 -0.04 3.26 2.28 2keyA14 HIS 11 HB3 -0.52 -0.04 0.00 -0.04 3.20 2.59 2keyA14 HIS 11 HD2 -0.22 -0.04 0.04 -0.04 6.97 6.69 2keyA14 HIS 11 HE1 -0.01 0.01 -0.08 -0.04 7.75 7.62 2keyA14 ASP 12 H -0.20 0.03 -0.42 -0.55 8.40 7.26 2keyA14 ASP 12 HA -0.22 0.18 0.46 -0.75 4.63 4.29 2keyA14 ASP 12 HB2 0.02 0.03 0.09 -0.04 2.71 2.81 2keyA14 ASP 12 HB3 0.13 -0.02 0.04 -0.04 2.70 2.82 2keyA14 PHE 13 H -0.07 0.46 -0.17 -0.55 8.34 8.01 2keyA14 PHE 13 HA -0.95 0.06 0.50 -0.75 4.62 3.48 2keyA14 PHE 13 HB2 -0.12 0.06 0.06 -0.04 3.15 3.10 2keyA14 PHE 13 HB3 -0.24 0.07 0.12 -0.04 3.06 2.97 2keyA14 PHE 13 HD2 0.18 -0.01 -0.15 -0.04 7.28 7.26 2keyA14 PHE 13 HE2 0.12 0.02 -0.02 -0.04 7.38 7.46 2keyA14 PHE 13 HZ 0.09 0.05 -0.02 -0.04 7.32 7.40 2keyA14 VAL 14 H -0.14 0.63 -0.15 -0.55 8.24 8.02 2keyA14 VAL 14 HA 0.16 0.01 0.43 -0.75 4.13 3.97 2keyA14 VAL 14 HB -0.17 0.19 0.13 -0.04 2.12 2.23 2keyA14 VAL 14 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.85 2keyA14 VAL 14 HG23 -0.05 0.07 -0.03 -0.04 0.95 0.91 2keyA14 ALA 15 H -0.22 0.33 -0.37 -0.55 8.40 7.59 2keyA14 ALA 15 HA -0.05 0.02 0.33 -0.75 4.34 3.89 2keyA14 ALA 15 HB3 -0.14 0.06 0.09 -0.04 1.41 1.39 2keyA14 SER 16 H -0.34 0.27 -0.45 -0.55 8.46 7.39 2keyA14 SER 16 HA -0.13 0.06 0.44 -0.75 4.49 4.11 2keyA14 SER 16 HB2 -0.91 -0.02 0.13 -0.04 3.95 3.12 2keyA14 SER 16 HB3 -0.93 0.16 0.19 -0.04 3.93 3.31 2keyA14 TYR 17 H -0.07 0.45 -0.03 -0.55 8.29 8.08 2keyA14 TYR 17 HA -0.05 0.10 0.56 -0.75 4.56 4.42 2keyA14 TYR 17 HB2 0.02 0.02 0.08 -0.04 3.06 3.13 2keyA14 TYR 17 HB3 0.09 0.04 0.07 -0.04 2.98 3.14 2keyA14 TYR 17 HD2 0.09 0.01 -0.10 -0.04 7.15 7.11 2keyA14 TYR 17 HE2 0.05 -0.00 -0.01 -0.04 6.85 6.85 2keyA14 MET 18 H 0.11 0.77 -0.05 -0.55 8.47 8.76 2keyA14 MET 18 HA 0.38 -0.04 0.37 -0.75 4.52 4.48 2keyA14 MET 18 HB2 0.20 0.03 0.03 -0.04 2.15 2.37 2keyA14 MET 18 HB3 0.07 0.08 0.07 -0.04 2.03 2.21 2keyA14 MET 18 HG2 0.09 0.02 -0.19 -0.04 2.63 2.51 2keyA14 MET 18 HG3 0.04 -0.08 0.02 -0.04 2.56 2.50 2keyA14 MET 18 HE3 0.13 -0.00 -0.04 -0.04 2.10 2.14 2keyA14 LYS 19 H -0.04 0.35 -0.57 -0.55 8.42 7.61 2keyA14 LYS 19 HA -0.09 -0.00 0.32 -0.75 4.32 3.78 2keyA14 LYS 19 HB2 -0.04 0.10 0.14 -0.04 1.87 2.03 2keyA14 LYS 19 HB3 -0.08 0.20 0.08 -0.04 1.79 1.94 2keyA14 LYS 19 HG2 -0.07 -0.05 0.04 -0.04 1.46 1.33 2keyA14 LYS 19 HG3 -0.04 -0.02 0.02 -0.04 1.46 1.38 2keyA14 LYS 19 HD2 -0.08 0.03 -0.13 -0.04 1.69 1.47 2keyA14 LYS 19 HD3 -0.10 -0.01 -0.38 -0.04 1.68 1.15 2keyA14 LYS 19 HE2 -0.06 -0.02 -0.04 -0.04 2.99 2.83 2keyA14 LYS 19 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.84 2keyA14 THR 20 H -0.19 0.46 -0.49 -0.55 8.28 7.52 2keyA14 THR 20 HA -0.14 0.05 0.33 -0.75 4.39 3.88 2keyA14 THR 20 HB -0.44 0.06 0.19 -0.04 4.32 4.09 2keyA14 THR 20 HG23 -0.15 -0.02 -0.06 -0.04 1.22 0.95 2keyA14 TYR 21 H 0.01 0.27 0.01 -0.55 8.29 8.04 2keyA14 TYR 21 HA -0.06 0.09 0.38 -0.75 4.56 4.23 2keyA14 TYR 21 HB2 -0.00 -0.02 0.08 -0.04 3.06 3.07 2keyA14 TYR 21 HB3 -0.03 0.01 0.09 -0.04 2.98 3.00 2keyA14 TYR 21 HD2 0.03 -0.01 -0.07 -0.04 7.15 7.06 2keyA14 TYR 21 HE2 0.08 -0.04 -0.05 -0.04 6.85 6.80 2keyA14 SER 22 H -0.52 0.53 -0.29 -0.55 8.46 7.63 2keyA14 SER 22 HA -0.38 -0.03 0.38 -0.75 4.49 3.71 2keyA14 SER 22 HB2 -0.35 0.12 -0.03 -0.04 3.95 3.66 2keyA14 SER 22 HB3 -0.61 -0.07 0.05 -0.04 3.93 3.26 2keyA14 ARG 23 H -0.18 0.31 -0.74 -0.55 8.46 7.30 2keyA14 ARG 23 HA -0.16 0.03 0.40 -0.75 4.34 3.85 2keyA14 ARG 23 HB2 -0.10 0.21 0.19 -0.04 1.90 2.15 2keyA14 ARG 23 HB3 -0.07 -0.03 0.06 -0.04 1.80 1.72 2keyA14 ARG 23 HG2 -0.07 -0.05 -0.04 -0.04 1.67 1.48 2keyA14 ARG 23 HG3 -0.08 -0.03 0.08 -0.04 1.67 1.60 2keyA14 ARG 23 HD2 -0.06 0.03 0.05 -0.04 3.22 3.19 2keyA14 ARG 23 HD3 -0.04 -0.02 -0.00 -0.04 3.22 3.12 2keyA14 ARG 24 H -0.06 0.38 -0.33 -0.55 8.46 7.90 2keyA14 ARG 24 HA -0.04 0.19 0.81 -0.75 4.34 4.54 2keyA14 ARG 24 HB2 0.01 0.06 0.06 -0.04 1.90 1.99 2keyA14 ARG 24 HB3 0.00 -0.06 0.16 -0.04 1.80 1.86 2keyA14 ARG 24 HG2 -0.02 0.03 -0.07 -0.04 1.67 1.57 2keyA14 ARG 24 HG3 -0.02 -0.02 -0.21 -0.04 1.67 1.38 2keyA14 ARG 24 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 2keyA14 ARG 24 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2keyA14 LEU 25 H -0.11 0.45 -0.44 -0.55 8.37 7.73 2keyA14 LEU 25 HA 0.04 0.05 0.78 -0.75 4.35 4.47 2keyA14 LEU 25 HB2 -0.01 0.03 0.05 -0.04 1.64 1.66 2keyA14 LEU 25 HB3 -0.05 0.07 0.08 -0.04 1.64 1.69 2keyA14 LEU 25 HG 0.16 -0.05 -0.04 -0.04 1.64 1.67 2keyA14 LEU 25 HD13 0.20 0.00 -0.02 -0.04 0.93 1.07 2keyA14 LEU 25 HD23 0.38 -0.00 -0.11 -0.04 0.89 1.12 2keyA14 GLU 26 H 0.04 0.12 0.16 -0.55 8.60 8.36 2keyA14 GLU 26 HA -0.01 0.16 0.47 -0.75 4.29 4.16 2keyA14 GLU 26 HB2 0.02 -0.06 0.13 -0.04 2.09 2.13 2keyA14 GLU 26 HB3 0.02 0.14 0.15 -0.04 1.99 2.26 2keyA14 GLU 26 HG2 0.06 0.09 0.14 -0.04 2.34 2.58 2keyA14 GLU 26 HG3 0.05 -0.49 -0.07 -0.04 2.34 1.79 2keyA14 ILE 27 H 0.01 0.19 0.19 -0.55 8.25 8.09 2keyA14 ILE 27 HA 0.11 0.17 0.33 -0.75 4.18 4.03 2keyA14 ILE 27 HB 0.02 -0.04 0.12 -0.04 1.89 1.95 2keyA14 ILE 27 HG12 -0.02 -0.01 0.13 -0.04 1.49 1.54 2keyA14 ILE 27 HG13 -0.01 0.03 0.06 -0.04 1.21 1.25 2keyA14 ILE 27 HG23 0.07 0.01 -0.03 -0.04 0.93 0.94 2keyA14 ILE 27 HD13 -0.06 0.04 0.01 -0.04 0.88 0.82 2keyA14 GLY 28 H 0.03 0.05 -0.22 -0.55 8.43 7.74 2keyA14 GLY 28 HA2 0.03 0.12 0.34 -0.51 4.01 3.98 2keyA14 GLY 28 HA3 0.01 0.06 0.27 -0.51 4.01 3.84 2keyA14 THR 29 H 0.06 0.10 -0.17 -0.55 8.28 7.73 2keyA14 THR 29 HA 0.13 0.10 0.38 -0.75 4.39 4.25 2keyA14 THR 29 HB 0.07 -0.02 0.05 -0.04 4.32 4.38 2keyA14 THR 29 HG23 0.16 0.03 -0.07 -0.04 1.22 1.30 2keyA14 PHE 30 H 0.17 0.47 -0.20 -0.55 8.34 8.23 2keyA14 PHE 30 HA -0.25 0.04 0.37 -0.75 4.62 4.03 2keyA14 PHE 30 HB2 -0.05 0.07 -0.04 -0.04 3.15 3.08 2keyA14 PHE 30 HB3 -0.08 -0.01 0.07 -0.04 3.06 3.00 2keyA14 PHE 30 HD2 -0.06 -0.03 -0.05 -0.04 7.28 7.10 2keyA14 PHE 30 HE2 -0.06 -0.01 -0.08 -0.04 7.38 7.19 2keyA14 PHE 30 HZ -0.06 -0.00 -0.06 -0.04 7.32 7.16 2keyA14 ARG 31 H 0.02 0.60 -0.20 -0.55 8.46 8.32 2keyA14 ARG 31 HA -0.37 0.05 0.50 -0.75 4.34 3.77 2keyA14 ARG 31 HB2 0.03 0.10 0.15 -0.04 1.90 2.14 2keyA14 ARG 31 HB3 -0.00 0.07 0.08 -0.04 1.80 1.91 2keyA14 ARG 31 HG2 -0.05 -0.06 0.04 -0.04 1.67 1.56 2keyA14 ARG 31 HG3 -0.07 -0.01 0.07 -0.04 1.67 1.62 2keyA14 ARG 31 HD2 0.02 0.00 0.00 -0.04 3.22 3.21 2keyA14 ARG 31 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 2keyA14 HIS 32 H 0.01 0.30 -0.33 -0.55 8.41 7.84 2keyA14 HIS 32 HA -0.03 0.01 0.32 -0.75 4.63 4.17 2keyA14 HIS 32 HB2 -0.00 0.20 0.15 -0.04 3.26 3.56 2keyA14 HIS 32 HB3 0.02 0.04 0.13 -0.04 3.20 3.35 2keyA14 HIS 32 HD2 0.06 -0.01 -0.06 -0.04 6.97 6.92 2keyA14 HIS 32 HE1 0.02 0.00 0.02 -0.04 7.75 7.74 2keyA14 HIS 33 H -0.31 0.33 -0.69 -0.55 8.41 7.19 2keyA14 HIS 33 HA -0.08 0.16 0.94 -0.75 4.63 4.89 2keyA14 HIS 33 HB2 0.01 -0.06 0.12 -0.04 3.26 3.29 2keyA14 HIS 33 HB3 0.04 0.01 -0.07 -0.04 3.20 3.14 2keyA14 HIS 33 HD2 -0.08 -0.10 -0.29 -0.04 6.97 6.45 2keyA14 HIS 33 HE1 0.21 -0.09 -0.06 -0.04 7.75 7.77 2keyA14 LYS 34 H -0.20 0.49 -0.19 -0.55 8.42 7.97 2keyA14 LYS 34 HA -0.06 0.09 0.46 -0.75 4.32 4.06 2keyA14 LYS 34 HB2 -0.16 0.22 0.29 -0.04 1.87 2.17 2keyA14 LYS 34 HB3 -0.10 -0.03 0.02 -0.04 1.79 1.64 2keyA14 LYS 34 HG2 -0.61 0.23 0.15 -0.04 1.46 1.18 2keyA14 LYS 34 HG3 -0.31 -0.03 0.07 -0.04 1.46 1.14 2keyA14 LYS 34 HD2 -0.15 -0.03 0.02 -0.04 1.69 1.48 2keyA14 LYS 34 HD3 -0.21 -0.02 0.02 -0.04 1.68 1.43 2keyA14 LYS 34 HE2 -1.14 0.06 -0.06 -0.04 2.99 1.81 2keyA14 LYS 34 HE3 -0.37 -0.02 -0.03 -0.04 2.99 2.53 2keyA14 SER 35 H -0.05 0.26 0.00 -0.55 8.46 8.12 2keyA14 SER 35 HA 0.00 0.08 0.39 -0.75 4.49 4.21 2keyA14 SER 35 HB2 -0.03 0.04 0.01 -0.04 3.95 3.93 2keyA14 SER 35 HB3 -0.01 0.03 0.05 -0.04 3.93 3.96 2keyA14 CYS 36 H -0.00 0.07 -0.59 -0.55 8.50 7.43 2keyA14 CYS 36 HA 0.04 0.09 0.41 -0.75 4.58 4.37 2keyA14 CYS 36 HB2 0.05 0.10 0.08 -0.04 2.97 3.16 2keyA14 CYS 36 HB3 0.05 0.00 -0.01 -0.04 2.97 2.97 2keyA14 MET 37 H 0.09 0.51 -0.13 -0.55 8.47 8.40 2keyA14 MET 37 HA 0.11 0.02 0.41 -0.75 4.52 4.30 2keyA14 MET 37 HB2 0.16 0.15 0.15 -0.04 2.15 2.57 2keyA14 MET 37 HB3 0.35 -0.10 0.06 -0.04 2.03 2.29 2keyA14 MET 37 HG2 0.07 -0.08 0.08 -0.04 2.63 2.66 2keyA14 MET 37 HG3 0.13 0.30 0.17 -0.04 2.56 3.12 2keyA14 MET 37 HE3 -0.03 -0.03 -0.02 -0.04 2.10 1.97 2keyA14 ARG 38 H 0.08 0.24 -0.63 -0.55 8.46 7.59 2keyA14 ARG 38 HA 0.06 0.02 0.35 -0.75 4.34 4.01 2keyA14 ARG 38 HB2 0.05 0.09 0.10 -0.04 1.90 2.10 2keyA14 ARG 38 HB3 0.04 0.11 0.09 -0.04 1.80 2.01 2keyA14 ARG 38 HG2 0.04 -0.01 -0.01 -0.04 1.67 1.64 2keyA14 ARG 38 HG3 0.04 -0.02 -0.08 -0.04 1.67 1.57 2keyA14 ARG 38 HD2 0.13 -0.01 0.05 -0.04 3.22 3.34 2keyA14 ARG 38 HD3 0.07 0.00 -0.00 -0.04 3.22 3.25 2keyA14 LYS 39 H 0.07 0.39 -0.14 -0.55 8.42 8.19 2keyA14 LYS 39 HA 0.05 0.02 0.18 -0.75 4.32 3.81 2keyA14 LYS 39 HB2 0.08 -0.01 0.09 -0.04 1.87 1.98 2keyA14 LYS 39 HB3 0.05 -0.01 0.11 -0.04 1.79 1.89 2keyA14 LYS 39 HG2 0.07 -0.07 0.04 -0.04 1.46 1.46 2keyA14 LYS 39 HG3 0.08 0.19 0.16 -0.04 1.46 1.86 2keyA14 LYS 39 HD2 0.19 0.05 -0.03 -0.04 1.69 1.87 2keyA14 LYS 39 HD3 0.22 0.01 -0.46 -0.04 1.68 1.40 2keyA14 LYS 39 HE2 0.10 -0.01 -0.06 -0.04 2.99 2.98 2keyA14 LYS 39 HE3 0.30 -0.05 -0.11 -0.04 2.99 3.08 2keyA14 PHE 40 H 0.14 0.19 -0.89 -0.55 8.34 7.24 2keyA14 PHE 40 HA 0.10 0.04 0.47 -0.75 4.62 4.47 2keyA14 PHE 40 HB2 -0.01 0.01 0.03 -0.04 3.15 3.14 2keyA14 PHE 40 HB3 -0.28 0.02 -0.02 -0.04 3.06 2.74 2keyA14 PHE 40 HD2 0.05 -0.01 -0.21 -0.04 7.28 7.06 2keyA14 PHE 40 HE2 0.25 -0.05 -0.06 -0.04 7.38 7.47 2keyA14 PHE 40 HZ 0.32 -0.04 -0.05 -0.04 7.32 7.51 2keyA14 LYS 41 H 0.05 0.54 -0.10 -0.55 8.42 8.35 2keyA14 LYS 41 HA 0.08 0.02 0.35 -0.75 4.32 4.01 2keyA14 LYS 41 HB2 0.02 0.03 -0.15 -0.04 1.87 1.73 2keyA14 LYS 41 HB3 -0.02 0.17 0.13 -0.04 1.79 2.03 2keyA14 LYS 41 HG2 0.34 -0.06 -0.16 -0.04 1.46 1.54 2keyA14 LYS 41 HG3 0.07 -0.02 -0.05 -0.04 1.46 1.43 2keyA14 LYS 41 HD2 0.08 0.01 0.01 -0.04 1.69 1.74 2keyA14 LYS 41 HD3 -0.01 -0.05 -0.04 -0.04 1.68 1.54 2keyA14 LYS 41 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2keyA14 LYS 41 HE3 0.01 0.09 -0.04 -0.04 2.99 3.00 2keyA14 GLU 42 H 0.09 0.17 0.10 -0.55 8.60 8.41 2keyA14 GLU 42 HA -0.07 0.24 0.78 -0.75 4.29 4.48 2keyA14 GLU 42 HB2 -0.00 0.03 -0.05 -0.04 2.09 2.03 2keyA14 GLU 42 HB3 0.18 0.07 -0.05 -0.04 1.99 2.15 2keyA14 GLU 42 HG2 -0.18 -0.14 -0.06 -0.04 2.34 1.92 2keyA14 GLU 42 HG3 -0.06 0.04 -0.01 -0.04 2.34 2.27 2keyA14 TYR 43 H -0.34 0.12 0.08 -0.55 8.29 7.61 2keyA14 TYR 43 HA 0.03 0.11 0.70 -0.75 4.56 4.65 2keyA14 TYR 43 HB2 0.01 0.01 -0.03 -0.04 3.06 3.01 2keyA14 TYR 43 HB3 0.02 0.10 -0.18 -0.04 2.98 2.88 2keyA14 TYR 43 HD2 0.00 -0.01 -0.36 -0.04 7.15 6.74 2keyA14 TYR 43 HE2 -0.02 0.06 -0.05 -0.04 6.85 6.80 2keyA14 CYS 44 H -0.70 0.10 0.17 -0.55 8.50 7.52 2keyA14 CYS 44 HA -0.01 0.19 0.90 -0.75 4.58 4.91 2keyA14 CYS 44 HB2 -0.13 -0.01 0.11 -0.04 2.97 2.90 2keyA14 CYS 44 HB3 -0.00 0.01 0.06 -0.04 2.97 2.99 2keyA14 GLU 45 H -0.02 0.15 0.13 -0.55 8.60 8.32 2keyA14 GLU 45 HA -0.01 0.07 0.33 -0.75 4.29 3.92 2keyA14 GLU 45 HB2 -0.06 0.25 0.06 -0.04 2.09 2.31 2keyA14 GLU 45 HB3 -0.03 -0.16 0.20 -0.04 1.99 1.96 2keyA14 GLU 45 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 2keyA14 GLU 45 HG3 -0.03 -0.07 -0.21 -0.04 2.34 2.00 2keyA14 GLY 46 H -0.01 0.14 0.08 -0.55 8.43 8.09 2keyA14 GLY 46 HA2 0.17 0.14 0.44 -0.51 4.01 4.25 2keyA14 GLY 46 HA3 0.16 -0.15 0.45 -0.51 4.01 3.96 2keyA14 LEU 47 H 0.04 0.13 0.20 -0.55 8.37 8.19 2keyA14 LEU 47 HA -0.18 0.19 0.94 -0.75 4.35 4.54 2keyA14 LEU 47 HB2 -0.43 0.05 -0.12 -0.04 1.64 1.10 2keyA14 LEU 47 HB3 -1.04 -0.06 0.05 -0.04 1.64 0.56 2keyA14 LEU 47 HG -0.49 0.17 -0.07 -0.04 1.64 1.21 2keyA14 LEU 47 HD13 -0.24 0.01 0.06 -0.04 0.93 0.71 2keyA14 LEU 47 HD23 -0.91 0.00 -0.09 -0.04 0.89 -0.15 2keyA14 GLN 48 H -0.28 0.14 0.12 -0.55 8.47 7.91 2keyA14 GLN 48 HA -0.43 0.21 0.64 -0.75 4.36 4.02 2keyA14 GLN 48 HB2 -0.35 0.04 0.06 -0.04 2.15 1.86 2keyA14 GLN 48 HB3 -0.37 -0.14 0.10 -0.04 2.02 1.57 2keyA14 GLN 48 HG2 -0.14 0.07 0.01 -0.04 2.40 2.29 2keyA14 GLN 48 HG3 -0.13 0.04 0.04 -0.04 2.39 2.30 2keyA14 GLN 48 HE21 -0.12 0.05 -0.03 -0.04 6.97 6.83 2keyA14 GLN 48 HE22 -0.09 0.02 -0.19 -0.04 7.69 7.38 2keyA14 PHE 49 H -0.18 0.18 0.15 -0.55 8.34 7.94 2keyA14 PHE 49 HA -0.10 0.15 0.35 -0.75 4.62 4.27 2keyA14 PHE 49 HB2 0.08 -0.02 0.15 -0.04 3.15 3.32 2keyA14 PHE 49 HB3 0.17 0.04 -0.01 -0.04 3.06 3.23 2keyA14 PHE 49 HD2 -0.21 -0.03 0.05 -0.04 7.28 7.04 2keyA14 PHE 49 HE2 -0.22 0.03 -0.01 -0.04 7.38 7.14 2keyA14 PHE 49 HZ -0.14 0.06 -0.02 -0.04 7.32 7.18 2keyA14 HIS 50 H -0.01 0.10 0.01 -0.55 8.41 7.98 2keyA14 HIS 50 HA 0.07 0.18 0.34 -0.75 4.63 4.47 2keyA14 HIS 50 HB2 0.05 0.05 0.14 -0.04 3.26 3.46 2keyA14 HIS 50 HB3 0.13 0.04 0.08 -0.04 3.20 3.40 2keyA14 HIS 50 HD2 0.16 -0.01 0.06 -0.04 6.97 7.13 2keyA14 HIS 50 HE1 0.02 0.04 -0.04 -0.04 7.75 7.72 2keyA14 GLU 51 H -0.23 0.12 -1.10 -0.55 8.60 6.84 2keyA14 GLU 51 HA -0.08 0.17 0.68 -0.75 4.29 4.31 2keyA14 GLU 51 HB2 -0.32 0.14 -0.04 -0.04 2.09 1.83 2keyA14 GLU 51 HB3 -0.19 0.03 0.10 -0.04 1.99 1.88 2keyA14 GLU 51 HG2 -0.45 -0.17 -0.18 -0.04 2.34 1.50 2keyA14 GLU 51 HG3 -0.24 -0.07 0.04 -0.04 2.34 2.03 2keyA14 LEU 52 H -0.13 0.39 -0.19 -0.55 8.37 7.89 2keyA14 LEU 52 HA -0.34 0.06 0.75 -0.75 4.35 4.07 2keyA14 LEU 52 HB2 -0.29 0.05 0.10 -0.04 1.64 1.45 2keyA14 LEU 52 HB3 -0.10 0.07 0.25 -0.04 1.64 1.81 2keyA14 LEU 52 HG -0.16 -0.02 -0.01 -0.04 1.64 1.41 2keyA14 LEU 52 HD13 -0.02 0.00 -0.20 -0.04 0.93 0.67 2keyA14 LEU 52 HD23 -0.47 -0.01 -0.02 -0.04 0.89 0.35 2keyA14 THR 53 H 0.04 0.18 0.17 -0.55 8.28 8.13 2keyA14 THR 53 HA 0.04 0.30 0.85 -0.75 4.39 4.83 2keyA14 THR 53 HB 0.07 -0.12 0.16 -0.04 4.32 4.40 2keyA14 THR 53 HG23 0.05 0.06 -0.24 -0.04 1.22 1.05 2keyA14 GLU 54 H 0.08 0.25 0.16 -0.55 8.60 8.54 2keyA14 GLU 54 HA 0.19 0.17 0.50 -0.75 4.29 4.39 2keyA14 GLU 54 HB2 0.10 0.02 0.00 -0.04 2.09 2.17 2keyA14 GLU 54 HB3 0.19 0.11 -0.04 -0.04 1.99 2.21 2keyA14 GLU 54 HG2 0.08 -0.04 -0.10 -0.04 2.34 2.24 2keyA14 GLU 54 HG3 0.08 -0.01 0.13 -0.04 2.34 2.51 2keyA14 ASP 55 H 0.12 0.08 -0.18 -0.55 8.40 7.88 2keyA14 ASP 55 HA 0.10 0.13 0.37 -0.75 4.63 4.47 2keyA14 ASP 55 HB2 0.08 0.05 0.08 -0.04 2.71 2.88 2keyA14 ASP 55 HB3 0.11 -0.01 0.05 -0.04 2.70 2.81 2keyA14 PHE 56 H 0.24 0.06 -0.29 -0.55 8.34 7.80 2keyA14 PHE 56 HA 0.08 0.09 0.43 -0.75 4.62 4.47 2keyA14 PHE 56 HB2 0.02 0.07 0.20 -0.04 3.15 3.40 2keyA14 PHE 56 HB3 0.02 0.09 0.20 -0.04 3.06 3.32 2keyA14 PHE 56 HD2 -0.00 0.01 -0.09 -0.04 7.28 7.16 2keyA14 PHE 56 HE2 -0.07 0.02 -0.03 -0.04 7.38 7.26 2keyA14 PHE 56 HZ 0.17 0.04 -0.02 -0.04 7.32 7.46 2keyA14 LEU 57 H 0.27 0.38 -0.13 -0.55 8.37 8.34 2keyA14 LEU 57 HA 0.12 0.03 0.38 -0.75 4.35 4.13 2keyA14 LEU 57 HB2 0.17 0.10 0.18 -0.04 1.64 2.05 2keyA14 LEU 57 HB3 -0.14 0.01 -0.04 -0.04 1.64 1.44 2keyA14 LEU 57 HG -0.04 -0.02 -0.09 -0.04 1.64 1.45 2keyA14 LEU 57 HD13 -0.05 -0.00 -0.03 -0.04 0.93 0.80 2keyA14 LEU 57 HD23 0.19 0.04 -0.07 -0.04 0.89 1.01 2keyA14 ARG 58 H 0.26 0.61 -0.13 -0.55 8.46 8.66 2keyA14 ARG 58 HA 0.41 0.04 0.43 -0.75 4.34 4.47 2keyA14 ARG 58 HB2 0.16 0.05 0.11 -0.04 1.90 2.18 2keyA14 ARG 58 HB3 0.12 0.03 0.16 -0.04 1.80 2.07 2keyA14 ARG 58 HG2 0.04 -0.02 -0.18 -0.04 1.67 1.46 2keyA14 ARG 58 HG3 -0.02 -0.01 0.05 -0.04 1.67 1.65 2keyA14 ARG 58 HD2 -0.10 0.06 0.01 -0.04 3.22 3.15 2keyA14 ARG 58 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.13 2keyA14 ASP 59 H 0.08 0.69 -0.03 -0.55 8.40 8.59 2keyA14 ASP 59 HA 0.03 0.02 0.46 -0.75 4.63 4.39 2keyA14 ASP 59 HB2 0.02 0.05 0.15 -0.04 2.71 2.89 2keyA14 ASP 59 HB3 -0.07 0.05 0.17 -0.04 2.70 2.81 2keyA14 TYR 60 H -0.00 0.65 -0.13 -0.55 8.29 8.26 2keyA14 TYR 60 HA -0.05 0.02 0.43 -0.75 4.56 4.21 2keyA14 TYR 60 HB2 -0.55 0.13 0.14 -0.04 3.06 2.73 2keyA14 TYR 60 HB3 -0.08 0.04 0.05 -0.04 2.98 2.95 2keyA14 TYR 60 HD2 -0.18 -0.00 -0.09 -0.04 7.15 6.83 2keyA14 TYR 60 HE2 0.20 0.03 -0.04 -0.04 6.85 7.00 2keyA14 LEU 61 H 0.18 0.47 -0.30 -0.55 8.37 8.17 2keyA14 LEU 61 HA 0.17 -0.00 0.48 -0.75 4.35 4.24 2keyA14 LEU 61 HB2 0.24 0.05 0.13 -0.04 1.64 2.02 2keyA14 LEU 61 HB3 0.19 0.26 0.25 -0.04 1.64 2.30 2keyA14 LEU 61 HG 0.11 -0.01 -0.25 -0.04 1.64 1.44 2keyA14 LEU 61 HD13 0.13 -0.03 -0.00 -0.04 0.93 0.99 2keyA14 LEU 61 HD23 0.28 -0.00 -0.01 -0.04 0.89 1.11 2keyA14 ILE 62 H 0.08 0.56 -0.11 -0.55 8.25 8.23 2keyA14 ILE 62 HA 0.02 0.01 0.48 -0.75 4.18 3.94 2keyA14 ILE 62 HB 0.03 0.19 0.21 -0.04 1.89 2.27 2keyA14 ILE 62 HG12 0.02 -0.05 0.06 -0.04 1.49 1.47 2keyA14 ILE 62 HG13 0.05 0.29 0.15 -0.04 1.21 1.66 2keyA14 ILE 62 HG23 0.01 -0.02 -0.04 -0.04 0.93 0.84 2keyA14 ILE 62 HD13 0.01 -0.02 0.00 -0.04 0.88 0.83 2keyA14 TYR 63 H 0.06 0.60 -0.11 -0.55 8.29 8.29 2keyA14 TYR 63 HA -0.12 -0.04 0.47 -0.75 4.56 4.12 2keyA14 TYR 63 HB2 -0.24 -0.00 0.12 -0.04 3.06 2.89 2keyA14 TYR 63 HB3 -0.43 0.14 0.24 -0.04 2.98 2.88 2keyA14 TYR 63 HD2 -0.56 0.02 -0.01 -0.04 7.15 6.56 2keyA14 TYR 63 HE2 -0.17 0.02 -0.06 -0.04 6.85 6.60 2keyA14 MET 64 H 0.00 0.60 -0.26 -0.55 8.47 8.26 2keyA14 MET 64 HA -0.25 0.02 0.38 -0.75 4.52 3.91 2keyA14 MET 64 HB2 0.14 0.09 0.13 -0.04 2.15 2.46 2keyA14 MET 64 HB3 0.06 0.12 0.15 -0.04 2.03 2.31 2keyA14 MET 64 HG2 0.06 -0.10 -0.09 -0.04 2.63 2.46 2keyA14 MET 64 HG3 -0.01 -0.05 -0.06 -0.04 2.56 2.40 2keyA14 MET 64 HE3 0.31 0.02 -0.02 -0.04 2.10 2.36 2keyA14 LYS 65 H -0.02 0.59 -0.07 -0.55 8.42 8.37 2keyA14 LYS 65 HA -0.03 0.39 0.49 -0.75 4.32 4.42 2keyA14 LYS 65 HB2 0.02 -0.01 0.09 -0.04 1.87 1.93 2keyA14 LYS 65 HB3 -0.01 -0.01 0.16 -0.04 1.79 1.89 2keyA14 LYS 65 HG2 -0.00 0.08 0.05 -0.04 1.46 1.54 2keyA14 LYS 65 HG3 0.01 -0.09 -0.01 -0.04 1.46 1.33 2keyA14 LYS 65 HD2 -0.01 -0.02 -0.13 -0.04 1.69 1.49 2keyA14 LYS 65 HD3 -0.02 0.06 -0.40 -0.04 1.68 1.28 2keyA14 LYS 65 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 2keyA14 LYS 65 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.87 2keyA14 LYS 66 H -0.06 0.75 0.02 -0.55 8.42 8.57 2keyA14 LYS 66 HA -0.05 0.09 0.45 -0.75 4.32 4.05 2keyA14 LYS 66 HB2 -0.03 -0.02 0.13 -0.04 1.87 1.91 2keyA14 LYS 66 HB3 -0.05 -0.05 0.15 -0.04 1.79 1.81 2keyA14 LYS 66 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.41 2keyA14 LYS 66 HG3 -0.02 -0.04 -0.00 -0.04 1.46 1.35 2keyA14 LYS 66 HD2 -0.03 -0.03 -0.12 -0.04 1.69 1.47 2keyA14 LYS 66 HD3 -0.04 0.07 -0.39 -0.04 1.68 1.27 2keyA14 LYS 66 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.90 2keyA14 LYS 66 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2keyA14 THR 67 H -0.17 0.24 0.14 -0.55 8.28 7.94 2keyA14 THR 67 HA -0.11 0.04 0.33 -0.75 4.39 3.90 2keyA14 THR 67 HB -0.68 0.15 0.17 -0.04 4.32 3.92 2keyA14 THR 67 HG23 -0.06 -0.01 -0.01 -0.04 1.22 1.10 2keyA14 LEU 68 H -0.36 0.42 -0.03 -0.55 8.37 7.86 2keyA14 LEU 68 HA -0.18 0.09 0.59 -0.75 4.35 4.10 2keyA14 LEU 68 HB2 -0.21 0.27 0.21 -0.04 1.64 1.87 2keyA14 LEU 68 HB3 -0.13 -0.08 0.07 -0.04 1.64 1.46 2keyA14 LEU 68 HG -0.89 0.05 -0.07 -0.04 1.64 0.69 2keyA14 LEU 68 HD13 -0.06 -0.03 -0.04 -0.04 0.93 0.76 2keyA14 LEU 68 HD23 -0.18 0.01 -0.07 -0.04 0.89 0.61 2keyA14 CYS 69 H -0.12 0.03 -0.72 -0.55 8.50 7.14 2keyA14 CYS 69 HA -0.05 0.35 0.33 -0.75 4.58 4.46 2keyA14 CYS 69 HB2 -0.05 0.05 -0.22 -0.04 2.97 2.70 2keyA14 CYS 69 HB3 -0.04 0.10 0.16 -0.04 2.97 3.15 2keyA14 ASN 70 H -0.06 0.59 0.01 -0.55 8.53 8.51 2keyA14 ASN 70 HA -0.01 0.10 0.78 -0.75 4.76 4.88 2keyA14 ASN 70 HB2 -0.02 0.05 -0.11 -0.04 2.88 2.76 2keyA14 ASN 70 HB3 0.01 -0.14 -0.06 -0.04 2.79 2.56 2keyA14 ASN 70 HD21 -0.02 0.02 -0.06 -0.04 7.03 6.93 2keyA14 ASN 70 HD22 -0.01 -0.05 -0.07 -0.04 7.74 7.57 2keyA14 ALA 71 H 0.02 0.09 0.13 -0.55 8.40 8.09 2keyA14 ALA 71 HA 0.01 0.24 0.55 -0.75 4.34 4.39 2keyA14 ALA 71 HB3 0.02 -0.01 0.12 -0.04 1.41 1.51 2keyA14 ASP 72 H 0.03 0.21 0.15 -0.55 8.40 8.24 2keyA14 ASP 72 HA 0.05 0.14 0.32 -0.75 4.63 4.38 2keyA14 ASP 72 HB2 0.04 -0.04 0.14 -0.04 2.71 2.80 2keyA14 ASP 72 HB3 0.05 0.05 0.02 -0.04 2.70 2.79 2keyA14 SER 73 H 0.04 0.10 -0.11 -0.55 8.46 7.95 2keyA14 SER 73 HA 0.04 0.09 0.32 -0.75 4.49 4.19 2keyA14 SER 73 HB2 0.04 -0.00 0.02 -0.04 3.95 3.98 2keyA14 SER 73 HB3 0.04 0.07 0.03 -0.04 3.93 4.03 2keyA14 THR 74 H 0.04 0.05 -0.32 -0.55 8.28 7.50 2keyA14 THR 74 HA 0.06 0.07 0.35 -0.75 4.39 4.12 2keyA14 THR 74 HB 0.03 0.10 0.03 -0.04 4.32 4.44 2keyA14 THR 74 HG23 0.02 0.03 -0.07 -0.04 1.22 1.16 2keyA14 ALA 75 H 0.05 0.51 -0.27 -0.55 8.40 8.14 2keyA14 ALA 75 HA 0.08 0.05 0.29 -0.75 4.34 4.00 2keyA14 ALA 75 HB3 0.08 0.04 0.02 -0.04 1.41 1.50 2keyA14 GLN 76 H 0.05 0.65 -0.09 -0.55 8.47 8.53 2keyA14 GLN 76 HA -0.00 0.01 0.33 -0.75 4.36 3.94 2keyA14 GLN 76 HB2 0.03 0.10 0.14 -0.04 2.15 2.37 2keyA14 GLN 76 HB3 -0.00 -0.03 -0.02 -0.04 2.02 1.92 2keyA14 GLN 76 HG2 0.06 0.11 0.05 -0.04 2.40 2.59 2keyA14 GLN 76 HG3 0.05 -0.02 -0.03 -0.04 2.39 2.34 2keyA14 GLN 76 HE21 0.17 0.01 -0.03 -0.04 6.97 7.07 2keyA14 GLN 76 HE22 0.10 0.00 -0.05 -0.04 7.69 7.70 2keyA14 ARG 77 H 0.03 0.48 -0.14 -0.55 8.46 8.28 2keyA14 ARG 77 HA -0.01 0.01 0.38 -0.75 4.34 3.97 2keyA14 ARG 77 HB2 0.05 -0.01 0.03 -0.04 1.90 1.92 2keyA14 ARG 77 HB3 0.04 -0.03 0.07 -0.04 1.80 1.84 2keyA14 ARG 77 HG2 0.08 -0.07 -0.02 -0.04 1.67 1.62 2keyA14 ARG 77 HG3 0.05 0.15 0.16 -0.04 1.67 2.00 2keyA14 ARG 77 HD2 0.06 0.09 -0.18 -0.04 3.22 3.15 2keyA14 ARG 77 HD3 0.10 -0.05 -0.14 -0.04 3.22 3.10 2keyA14 ASN 78 H 0.04 0.39 -0.42 -0.55 8.53 7.99 2keyA14 ASN 78 HA 0.02 0.08 0.66 -0.75 4.76 4.75 2keyA14 ASN 78 HB2 0.09 0.15 0.15 -0.04 2.88 3.23 2keyA14 ASN 78 HB3 0.10 -0.04 -0.04 -0.04 2.79 2.77 2keyA14 ASN 78 HD21 0.08 -0.03 -0.11 -0.04 7.03 6.94 2keyA14 ASN 78 HD22 0.04 -0.06 -0.05 -0.04 7.74 7.63 2keyA14 LEU 79 H 0.02 0.59 -0.05 -0.55 8.37 8.39 2keyA14 LEU 79 HA -0.05 0.02 0.46 -0.75 4.35 4.02 2keyA14 LEU 79 HB2 -0.04 0.14 0.16 -0.04 1.64 1.85 2keyA14 LEU 79 HB3 -0.07 -0.12 0.03 -0.04 1.64 1.44 2keyA14 LEU 79 HG 0.08 0.25 0.03 -0.04 1.64 1.96 2keyA14 LEU 79 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.79 2keyA14 LEU 79 HD23 -0.00 -0.03 -0.05 -0.04 0.89 0.77 2keyA14 SER 80 H -0.04 0.54 -0.27 -0.55 8.46 8.15 2keyA14 SER 80 HA -0.07 -0.05 0.36 -0.75 4.49 3.97 2keyA14 SER 80 HB2 -0.06 0.29 0.06 -0.04 3.95 4.20 2keyA14 SER 80 HB3 -0.10 -0.06 0.02 -0.04 3.93 3.75 2keyA14 THR 81 H -0.04 0.41 -0.66 -0.55 8.28 7.44 2keyA14 THR 81 HA 0.00 0.06 0.38 -0.75 4.39 4.07 2keyA14 THR 81 HB 0.00 -0.05 0.01 -0.04 4.32 4.24 2keyA14 THR 81 HG23 -0.06 0.03 0.07 -0.04 1.22 1.23 2keyA14 ILE 82 H -0.01 0.31 -0.06 -0.55 8.25 7.93 2keyA14 ILE 82 HA 0.10 0.04 0.51 -0.75 4.18 4.07 2keyA14 ILE 82 HB -0.02 0.14 0.11 -0.04 1.89 2.07 2keyA14 ILE 82 HG12 0.16 -0.06 -0.02 -0.04 1.49 1.53 2keyA14 ILE 82 HG13 -0.01 0.01 0.01 -0.04 1.21 1.19 2keyA14 ILE 82 HG23 -0.05 -0.02 -0.08 -0.04 0.93 0.74 2keyA14 ILE 82 HD13 -0.12 0.02 -0.01 -0.04 0.88 0.72 2keyA14 LYS 83 H -0.01 0.58 -0.20 -0.55 8.42 8.23 2keyA14 LYS 83 HA 0.01 -0.04 0.37 -0.75 4.32 3.90 2keyA14 LYS 83 HB2 -0.06 0.06 0.19 -0.04 1.87 2.03 2keyA14 LYS 83 HB3 -0.08 -0.01 -0.06 -0.04 1.79 1.60 2keyA14 LYS 83 HG2 -0.06 0.10 -0.14 -0.04 1.46 1.32 2keyA14 LYS 83 HG3 -0.10 0.01 -0.16 -0.04 1.46 1.17 2keyA14 LYS 83 HD2 -0.08 0.00 -0.05 -0.04 1.69 1.51 2keyA14 LYS 83 HD3 0.02 -0.06 -0.04 -0.04 1.68 1.55 2keyA14 LYS 83 HE2 0.03 -0.10 -0.12 -0.04 2.99 2.76 2keyA14 LYS 83 HE3 -0.13 0.02 -0.11 -0.04 2.99 2.73 2keyA14 ILE 84 H -0.01 0.74 -0.17 -0.55 8.25 8.27 2keyA14 ILE 84 HA -0.04 0.01 0.31 -0.75 4.18 3.70 2keyA14 ILE 84 HB 0.07 0.12 0.10 -0.04 1.89 2.14 2keyA14 ILE 84 HG12 -0.12 -0.07 0.01 -0.04 1.49 1.26 2keyA14 ILE 84 HG13 -0.09 0.30 0.12 -0.04 1.21 1.50 2keyA14 ILE 84 HG23 0.13 -0.01 -0.08 -0.04 0.93 0.93 2keyA14 ILE 84 HD13 -0.34 -0.02 -0.04 -0.04 0.88 0.44 2keyA14 TYR 85 H 0.13 0.29 -0.43 -0.55 8.29 7.74 2keyA14 TYR 85 HA -0.06 0.07 0.43 -0.75 4.56 4.25 2keyA14 TYR 85 HB2 0.06 0.03 0.10 -0.04 3.06 3.21 2keyA14 TYR 85 HB3 0.01 0.08 0.21 -0.04 2.98 3.23 2keyA14 TYR 85 HD2 0.05 0.03 -0.07 -0.04 7.15 7.12 2keyA14 TYR 85 HE2 -0.62 0.02 -0.05 -0.04 6.85 6.16 2keyA14 VAL 86 H 0.09 0.83 0.06 -0.55 8.24 8.67 2keyA14 VAL 86 HA -0.17 0.00 0.39 -0.75 4.13 3.60 2keyA14 VAL 86 HB 0.02 0.06 0.13 -0.04 2.12 2.29 2keyA14 VAL 86 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.81 2keyA14 VAL 86 HG23 0.04 0.03 0.03 -0.04 0.95 1.00 2keyA14 SER 87 H -0.02 0.78 -0.07 -0.55 8.46 8.62 2keyA14 SER 87 HA 0.05 -0.04 0.32 -0.75 4.49 4.07 2keyA14 SER 87 HB2 -0.03 0.20 0.11 -0.04 3.95 4.18 2keyA14 SER 87 HB3 -0.01 -0.02 -0.04 -0.04 3.93 3.83 2keyA14 ALA 88 H -0.15 0.41 -0.44 -0.55 8.40 7.67 2keyA14 ALA 88 HA -0.12 0.05 0.51 -0.75 4.34 4.03 2keyA14 ALA 88 HB3 -0.34 0.05 0.12 -0.04 1.41 1.20 2keyA14 ALA 89 H -0.23 0.42 -0.23 -0.55 8.40 7.81 2keyA14 ALA 89 HA -0.15 0.09 0.48 -0.75 4.34 4.01 2keyA14 ALA 89 HB3 -0.21 -0.01 0.13 -0.04 1.41 1.29 2keyA14 ILE 90 H -0.08 0.39 -0.35 -0.55 8.25 7.66 2keyA14 ILE 90 HA -0.06 0.14 0.33 -0.75 4.18 3.83 2keyA14 ILE 90 HB -0.01 0.16 0.03 -0.04 1.89 2.03 2keyA14 ILE 90 HG12 -0.03 -0.12 -0.33 -0.04 1.49 0.97 2keyA14 ILE 90 HG13 -0.03 0.41 -0.12 -0.04 1.21 1.43 2keyA14 ILE 90 HG23 -0.04 -0.05 -0.29 -0.04 0.93 0.51 2keyA14 ILE 90 HD13 0.03 -0.05 -0.17 -0.04 0.88 0.65 2keyA14 LYS 91 H -0.05 0.20 -0.39 -0.55 8.42 7.62 2keyA14 LYS 91 HA -0.03 0.06 0.39 -0.75 4.32 3.99 2keyA14 LYS 91 HB2 -0.03 0.09 0.14 -0.04 1.87 2.03 2keyA14 LYS 91 HB3 -0.01 -0.02 -0.00 -0.04 1.79 1.71 2keyA14 LYS 91 HG2 -0.01 0.13 0.05 -0.04 1.46 1.59 2keyA14 LYS 91 HG3 -0.00 -0.04 0.02 -0.04 1.46 1.39 2keyA14 LYS 91 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2keyA14 LYS 91 HD3 -0.00 0.04 -0.03 -0.04 1.68 1.64 2keyA14 LYS 91 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 2keyA14 LYS 91 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.94 2keyA14 LYS 92 H -0.05 0.29 -0.23 -0.55 8.42 7.87 2keyA14 LYS 92 HA -0.05 0.11 0.27 -0.75 4.32 3.89 2keyA14 LYS 92 HB2 -0.02 0.09 -0.21 -0.04 1.87 1.69 2keyA14 LYS 92 HB3 -0.02 -0.04 0.16 -0.04 1.79 1.85 2keyA14 LYS 92 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.39 2keyA14 LYS 92 HG3 -0.03 0.04 0.09 -0.04 1.46 1.51 2keyA14 LYS 92 HD2 -0.01 0.02 0.02 -0.04 1.69 1.67 2keyA14 LYS 92 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.63 2keyA14 LYS 92 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 2keyA14 LYS 92 HE3 -0.02 0.01 0.01 -0.04 2.99 2.96 2keyA14 GLY 93 H -0.08 0.32 -0.06 -0.55 8.43 8.06 2keyA14 GLY 93 HA2 -0.06 0.16 0.76 -0.51 4.01 4.36 2keyA14 GLY 93 HA3 -0.10 -0.09 0.49 -0.51 4.01 3.80 2keyA14 TYR 94 H -0.12 0.50 0.34 -0.55 8.29 8.46 2keyA14 TYR 94 HA -0.26 0.11 0.46 -0.75 4.56 4.11 2keyA14 TYR 94 HB2 -0.82 0.17 -0.13 -0.04 3.06 2.24 2keyA14 TYR 94 HB3 -1.12 -0.11 -0.02 -0.04 2.98 1.69 2keyA14 TYR 94 HD2 -0.30 0.03 -0.02 -0.04 7.15 6.81 2keyA14 TYR 94 HE2 -0.03 -0.03 0.01 -0.04 6.85 6.76 2keyA14 MET 95 H -0.07 0.03 0.11 -0.55 8.47 7.98 2keyA14 MET 95 HA -0.06 0.01 0.48 -0.75 4.52 4.20 2keyA14 MET 95 HB2 -0.03 0.02 -0.31 -0.04 2.15 1.78 2keyA14 MET 95 HB3 -0.02 0.03 -0.10 -0.04 2.03 1.90 2keyA14 MET 95 HG2 0.19 -0.09 0.01 -0.04 2.63 2.69 2keyA14 MET 95 HG3 0.05 0.01 0.00 -0.04 2.56 2.59 2keyA14 MET 95 HE3 0.01 0.02 0.06 -0.04 2.10 2.15 2keyA14 GLU 96 H -0.09 -0.03 0.18 -0.55 8.60 8.11 2keyA14 GLU 96 HA -0.10 0.37 0.94 -0.75 4.29 4.74 2keyA14 GLU 96 HB2 -0.16 0.12 -0.09 -0.04 2.09 1.91 2keyA14 GLU 96 HB3 -0.13 -0.11 0.13 -0.04 1.99 1.84 2keyA14 GLU 96 HG2 -0.11 -0.05 -0.14 -0.04 2.34 2.00 2keyA14 GLU 96 HG3 -0.11 0.08 0.05 -0.04 2.34 2.33 2keyA14 ASN 97 H -0.08 0.01 0.19 -0.55 8.53 8.10 2keyA14 ASN 97 HA -0.10 0.17 0.89 -0.75 4.76 4.96 2keyA14 ASN 97 HB2 -0.06 -0.03 0.16 -0.04 2.88 2.92 2keyA14 ASN 97 HB3 -0.07 0.04 0.04 -0.04 2.79 2.76 2keyA14 ASN 97 HD21 -0.12 0.03 -0.00 -0.04 7.03 6.90 2keyA14 ASN 97 HD22 -0.07 -0.01 0.03 -0.04 7.74 7.65 2keyA14 ASP 98 H -0.18 0.18 0.16 -0.55 8.40 8.01 2keyA14 ASP 98 HA -0.10 0.19 0.45 -0.75 4.63 4.41 2keyA14 ASP 98 HB2 -0.73 -0.11 0.06 -0.04 2.71 1.89 2keyA14 ASP 98 HB3 -0.22 0.15 0.04 -0.04 2.70 2.63 2keyA14 PRO 99 HA 0.01 0.08 0.43 -0.51 4.44 4.44 2keyA14 PRO 99 HB2 0.07 0.02 -0.20 -0.04 2.28 2.13 2keyA14 PRO 99 HB3 0.04 0.07 -0.19 -0.04 2.02 1.89 2keyA14 PRO 99 HG2 0.09 0.04 -0.11 -0.04 2.03 2.01 2keyA14 PRO 99 HG3 0.03 0.10 -0.08 -0.04 2.03 2.04 2keyA14 PRO 99 HD2 0.09 0.07 0.13 -0.04 3.68 3.93 2keyA14 PRO 99 HD3 -0.00 0.25 0.16 -0.04 3.65 4.02 2keyA14 PHE 100 H -0.31 0.09 -0.33 -0.55 8.34 7.24 2keyA14 PHE 100 HA 0.06 0.21 0.65 -0.75 4.62 4.78 2keyA14 PHE 100 HB2 -0.00 0.06 -0.01 -0.04 3.15 3.16 2keyA14 PHE 100 HB3 -0.06 0.02 -0.04 -0.04 3.06 2.95 2keyA14 PHE 100 HD2 0.00 0.01 -0.19 -0.04 7.28 7.06 2keyA14 PHE 100 HE2 -0.00 0.05 -0.04 -0.04 7.38 7.34 2keyA14 PHE 100 HZ -0.00 0.07 -0.03 -0.04 7.32 7.32 2keyA14 LYS 101 H -0.59 0.08 -0.14 -0.55 8.42 7.22 2keyA14 LYS 101 HA 0.05 0.12 0.43 -0.75 4.32 4.16 2keyA14 LYS 101 HB2 -0.21 0.02 0.11 -0.04 1.87 1.74 2keyA14 LYS 101 HB3 0.07 0.09 -0.05 -0.04 1.79 1.86 2keyA14 LYS 101 HG2 -0.27 -0.05 0.04 -0.04 1.46 1.14 2keyA14 LYS 101 HG3 -0.07 0.04 0.03 -0.04 1.46 1.42 2keyA14 LYS 101 HD2 0.16 0.04 -0.01 -0.04 1.69 1.84 2keyA14 LYS 101 HD3 0.08 -0.01 0.05 -0.04 1.68 1.76 2keyA14 LYS 101 HE2 0.11 -0.01 -0.01 -0.04 2.99 3.04 2keyA14 LYS 101 HE3 0.04 0.01 0.00 -0.04 2.99 3.01 2keyA14 ASP 102 H 0.01 0.10 -0.34 -0.55 8.40 7.62 2keyA14 ASP 102 HA -0.16 0.31 0.39 -0.75 4.63 4.41 2keyA14 ASP 102 HB2 0.05 -0.04 0.01 -0.04 2.71 2.68 2keyA14 ASP 102 HB3 0.01 0.01 0.05 -0.04 2.70 2.73 2keyA14 PHE 103 H 0.19 0.10 -0.75 -0.55 8.34 7.32 2keyA14 PHE 103 HA 0.02 0.04 0.42 -0.75 4.62 4.34 2keyA14 PHE 103 HB2 0.08 0.14 0.21 -0.04 3.15 3.54 2keyA14 PHE 103 HB3 0.09 0.12 0.12 -0.04 3.06 3.35 2keyA14 PHE 103 HD2 0.05 0.02 -0.06 -0.04 7.28 7.24 2keyA14 PHE 103 HE2 0.04 -0.03 -0.17 -0.04 7.38 7.18 2keyA14 PHE 103 HZ 0.04 -0.00 -0.06 -0.04 7.32 7.26 2keyA14 GLY 104 H 0.12 0.21 -0.18 -0.55 8.43 8.03 2keyA14 GLY 104 HA2 -0.12 0.17 0.61 -0.51 4.01 4.16 2keyA14 GLY 104 HA3 0.02 -0.02 0.24 -0.51 4.01 3.74 2keyA14 LEU 105 H -0.05 0.19 -0.06 -0.55 8.37 7.91 2keyA14 LEU 105 HA -0.06 0.12 0.98 -0.75 4.35 4.64 2keyA14 LEU 105 HB2 0.04 -0.07 -0.05 -0.04 1.64 1.52 2keyA14 LEU 105 HB3 -0.04 0.24 0.26 -0.04 1.64 2.07 2keyA14 LEU 105 HG 0.04 -0.06 0.00 -0.04 1.64 1.58 2keyA14 LEU 105 HD13 -0.02 0.02 -0.25 -0.04 0.93 0.64 2keyA14 LEU 105 HD23 -0.00 -0.02 0.07 -0.04 0.89 0.89 2keyA14 GLU 106 H -0.13 0.14 0.04 -0.55 8.60 8.10 2keyA14 GLU 106 HA -0.25 0.04 0.33 -0.75 4.29 3.65 2keyA14 GLU 106 HB2 -0.16 0.02 0.02 -0.04 2.09 1.93 2keyA14 GLU 106 HB3 -0.22 -0.02 0.05 -0.04 1.99 1.76 2keyA14 GLU 106 HG2 -0.34 -0.03 -0.62 -0.04 2.34 1.31 2keyA14 GLU 106 HG3 -0.18 0.02 -0.06 -0.04 2.34 2.08 2keyA14 HIS 107 H -0.25 0.15 0.14 -0.55 8.41 7.91 2keyA14 HIS 107 HA -0.06 0.16 0.87 -0.75 4.63 4.84 2keyA14 HIS 107 HB2 -0.01 -0.02 0.03 -0.04 3.26 3.23 2keyA14 HIS 107 HB3 0.05 -0.00 -0.11 -0.04 3.20 3.09 2keyA14 HIS 107 HD2 0.00 -0.03 -0.02 -0.04 6.97 6.88 2keyA14 HIS 107 HE1 -0.02 -0.04 -0.11 -0.04 7.75 7.54 2keyA14 HIS 108 H 0.10 0.18 0.06 -0.55 8.41 8.20 2keyA14 HIS 108 HA -0.10 0.12 0.40 -0.75 4.63 4.29 2keyA14 HIS 108 HB2 0.01 -0.01 0.10 -0.04 3.26 3.32 2keyA14 HIS 108 HB3 -0.24 0.03 -0.00 -0.04 3.20 2.95 2keyA14 HIS 108 HD2 0.03 0.01 0.01 -0.04 6.97 6.98 2keyA14 HIS 108 HE1 -0.02 -0.00 -0.03 -0.04 7.75 7.66 2keyA14 HIS 109 H 0.19 0.06 -0.18 -0.55 8.41 7.94 2keyA14 HIS 109 HA 0.18 0.17 0.69 -0.75 4.63 4.91 2keyA14 HIS 109 HB2 0.11 -0.03 0.08 -0.04 3.26 3.38 2keyA14 HIS 109 HB3 0.10 0.04 -0.05 -0.04 3.20 3.25 2keyA14 HIS 109 HD2 0.07 -0.01 0.03 -0.04 6.97 7.01 2keyA14 HIS 109 HE1 0.02 -0.02 -0.05 -0.04 7.75 7.65 2keyA14 HIS 110 H 0.48 0.22 -0.05 -0.55 8.41 8.51 2keyA14 HIS 110 HA 0.07 0.08 0.67 -0.75 4.63 4.70 2keyA14 HIS 110 HB2 0.08 -0.00 0.04 -0.04 3.26 3.33 2keyA14 HIS 110 HB3 0.11 0.01 0.03 -0.04 3.20 3.30 2keyA14 HIS 110 HD2 0.07 -0.02 0.01 -0.04 6.97 6.99 2keyA14 HIS 110 HE1 0.04 0.02 0.04 -0.04 7.75 7.80 2keyA14 HIS 111 H 0.13 0.33 0.13 -0.55 8.41 8.46 2keyA14 HIS 111 HA -0.06 -0.02 0.45 -0.75 4.63 4.25 2keyA14 HIS 111 HB2 -0.09 0.19 -0.25 -0.04 3.26 3.07 2keyA14 HIS 111 HB3 -0.02 0.02 -0.18 -0.04 3.20 2.98 2keyA14 HIS 111 HD2 -0.15 0.01 0.07 -0.04 6.97 6.85 2keyA14 HIS 111 HE1 -0.08 0.02 -0.05 -0.04 7.75 7.60 2keyA14 HIS 112 H -0.54 0.11 0.04 -0.55 8.41 7.47 2keyA14 HIS 112 HA -0.15 0.29 0.81 -0.75 4.63 4.82 2keyA14 HIS 112 HB2 -0.11 0.05 0.06 -0.04 3.26 3.22 2keyA14 HIS 112 HB3 -0.10 0.02 -0.09 -0.04 3.20 2.98 2keyA14 HIS 112 HD2 -0.08 -0.04 -0.03 -0.04 6.97 6.77 2keyA14 HIS 112 HE1 -0.07 0.02 0.01 -0.04 7.75 7.67