============================================================================= 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 13.037 -2.512 3.933 -99.200 -91.000 PHE 10 1.000 5.386 2.107 -4.364 -99.200 -91.000 HIS 11 0.900 8.010 -1.522 -5.818 -99.200 -91.000 PHE 13 1.000 9.151 0.809 5.020 -99.200 -91.000 TYR 17 0.840 6.232 -2.399 9.578 -99.200 -91.000 TYR 21 0.840 0.930 -4.584 9.758 -99.200 -91.000 PHE 30 1.000 3.156 -12.606 2.714 -99.200 -91.000 HIS 32 0.900 -4.760 -13.679 -4.064 -99.200 -91.000 HIS 33 0.900 -2.705 -6.964 -1.380 -99.200 -91.000 PHE 40 1.000 1.707 -1.819 -8.786 -99.200 -91.000 TYR 43 0.840 3.647 3.830 -13.350 -99.200 -91.000 PHE 49 1.000 8.952 9.074 5.415 -99.200 -91.000 HIS 50 0.900 7.017 16.838 -0.589 -99.200 -91.000 PHE 56 1.000 1.284 7.544 -5.792 -99.200 -91.000 TYR 60 0.840 -0.212 3.743 -8.962 -99.200 -91.000 TYR 63 0.840 -1.837 2.785 -13.791 -99.200 -91.000 TYR 85 0.840 5.105 3.133 2.218 -99.200 -91.000 TYR 94 0.840 11.579 12.149 11.053 -99.200 -91.000 PHE 100 1.000 -6.212 5.631 1.555 -99.200 -91.000 PHE 103 1.000 -8.698 9.795 -1.849 -99.200 -91.000 HIS 107 0.900 -11.357 17.280 9.597 -99.200 -91.000 HIS 108 0.900 -21.008 17.918 6.445 -99.200 -91.000 HIS 109 0.900 -20.334 20.031 13.690 -99.200 -91.000 HIS 110 0.900 -14.502 23.230 10.235 -99.200 -91.000 HIS 111 0.900 -17.562 25.565 18.208 -99.200 -91.000 HIS 112 0.900 -20.815 28.101 14.870 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2keyA1 MET 1 HA 0.01 -0.09 0.18 -0.75 4.52 3.86 2keyA1 MET 1 HB2 0.02 -0.04 -0.07 -0.04 2.15 2.01 2keyA1 MET 1 HB3 0.01 0.01 0.03 -0.04 2.03 2.03 2keyA1 MET 1 HG2 0.00 0.01 0.05 -0.04 2.63 2.65 2keyA1 MET 1 HG3 0.01 -0.03 -0.05 -0.04 2.56 2.46 2keyA1 MET 1 HE3 0.01 0.00 -0.00 -0.04 2.10 2.07 2keyA1 ASN 2 H 0.01 0.14 -0.05 -0.55 8.53 8.08 2keyA1 ASN 2 HA 0.00 0.13 0.71 -0.75 4.76 4.85 2keyA1 ASN 2 HB2 -0.00 -0.02 0.06 -0.04 2.88 2.88 2keyA1 ASN 2 HB3 0.00 0.10 -0.03 -0.04 2.79 2.82 2keyA1 ASN 2 HD21 -0.00 0.01 0.26 -0.04 7.03 7.26 2keyA1 ASN 2 HD22 -0.00 0.00 0.05 -0.04 7.74 7.75 2keyA1 ASN 3 H 0.01 0.21 -0.14 -0.55 8.53 8.06 2keyA1 ASN 3 HA -0.03 0.26 0.77 -0.75 4.76 5.01 2keyA1 ASN 3 HB2 0.02 -0.02 0.08 -0.04 2.88 2.92 2keyA1 ASN 3 HB3 -0.02 -0.06 0.00 -0.04 2.79 2.67 2keyA1 ASN 3 HD21 -0.02 0.00 -0.00 -0.04 7.03 6.98 2keyA1 ASN 3 HD22 0.00 0.00 -0.04 -0.04 7.74 7.67 2keyA1 PRO 4 HA -0.05 0.05 0.45 -0.51 4.44 4.39 2keyA1 PRO 4 HB2 -0.05 0.05 0.17 -0.04 2.28 2.41 2keyA1 PRO 4 HB3 -0.03 0.04 0.08 -0.04 2.02 2.06 2keyA1 PRO 4 HG2 -0.03 0.05 0.02 -0.04 2.03 2.04 2keyA1 PRO 4 HG3 -0.02 0.03 -0.02 -0.04 2.03 1.99 2keyA1 PRO 4 HD2 -0.04 0.13 0.03 -0.04 3.68 3.76 2keyA1 PRO 4 HD3 -0.02 0.16 -0.30 -0.04 3.65 3.44 2keyA1 SER 5 H -0.21 0.34 0.31 -0.55 8.46 8.35 2keyA1 SER 5 HA -1.50 -0.03 0.39 -0.75 4.49 2.59 2keyA1 SER 5 HB2 -0.22 0.19 0.01 -0.04 3.95 3.89 2keyA1 SER 5 HB3 -0.42 0.03 0.10 -0.04 3.93 3.60 2keyA1 ASP 6 H -0.61 0.18 -0.04 -0.55 8.40 7.38 2keyA1 ASP 6 HA -0.17 0.21 0.52 -0.75 4.63 4.44 2keyA1 ASP 6 HB2 -0.07 -0.01 -0.05 -0.04 2.71 2.54 2keyA1 ASP 6 HB3 0.02 -0.00 -0.03 -0.04 2.70 2.65 2keyA1 PHE 7 H -1.11 0.04 -0.60 -0.55 8.34 6.13 2keyA1 PHE 7 HA -0.02 0.12 0.84 -0.75 4.62 4.80 2keyA1 PHE 7 HB2 0.00 0.01 -0.23 -0.04 3.15 2.89 2keyA1 PHE 7 HB3 -0.03 0.06 -0.27 -0.04 3.06 2.78 2keyA1 PHE 7 HD2 0.01 0.04 -0.07 -0.04 7.28 7.22 2keyA1 PHE 7 HE2 -0.28 0.07 0.04 -0.04 7.38 7.16 2keyA1 PHE 7 HZ -0.17 0.06 0.06 -0.04 7.32 7.23 2keyA1 LYS 8 H 0.05 0.20 0.11 -0.55 8.42 8.22 2keyA1 LYS 8 HA 0.02 0.22 0.70 -0.75 4.32 4.50 2keyA1 LYS 8 HB2 0.00 -0.01 0.02 -0.04 1.87 1.85 2keyA1 LYS 8 HB3 -0.00 -0.05 0.04 -0.04 1.79 1.74 2keyA1 LYS 8 HG2 -0.02 0.06 -0.08 -0.04 1.46 1.38 2keyA1 LYS 8 HG3 -0.02 0.04 -0.18 -0.04 1.46 1.27 2keyA1 LYS 8 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 2keyA1 LYS 8 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.57 2keyA1 LYS 8 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.91 2keyA1 LYS 8 HE3 -0.02 0.05 -0.05 -0.04 2.99 2.94 2keyA1 SER 9 H -0.02 -0.01 -0.00 -0.55 8.46 7.89 2keyA1 SER 9 HA -0.12 0.24 1.05 -0.75 4.49 4.90 2keyA1 SER 9 HB2 -0.21 0.04 -0.08 -0.04 3.95 3.66 2keyA1 SER 9 HB3 -0.60 -0.14 0.06 -0.04 3.93 3.21 2keyA1 PHE 10 H 0.01 0.77 0.37 -0.55 8.34 8.94 2keyA1 PHE 10 HA -0.77 0.06 0.42 -0.75 4.62 3.57 2keyA1 PHE 10 HB2 -0.63 -0.06 0.09 -0.04 3.15 2.50 2keyA1 PHE 10 HB3 -0.39 0.24 0.24 -0.04 3.06 3.10 2keyA1 PHE 10 HD2 -0.16 0.18 0.01 -0.04 7.28 7.27 2keyA1 PHE 10 HE2 -0.01 0.08 -0.05 -0.04 7.38 7.36 2keyA1 PHE 10 HZ 0.25 0.05 -0.01 -0.04 7.32 7.57 2keyA1 HIS 11 H -1.66 0.20 -0.15 -0.55 8.41 6.26 2keyA1 HIS 11 HA -0.32 0.07 0.37 -0.75 4.63 4.00 2keyA1 HIS 11 HB2 -0.28 0.05 0.08 -0.04 3.26 3.07 2keyA1 HIS 11 HB3 -0.73 0.00 0.08 -0.04 3.20 2.50 2keyA1 HIS 11 HD2 -0.15 -0.02 -0.25 -0.04 6.97 6.50 2keyA1 HIS 11 HE1 -0.03 0.03 -0.10 -0.04 7.75 7.61 2keyA1 ASP 12 H -0.38 0.09 -0.42 -0.55 8.40 7.14 2keyA1 ASP 12 HA 0.01 0.17 0.63 -0.75 4.63 4.69 2keyA1 ASP 12 HB2 -0.01 -0.06 0.13 -0.04 2.71 2.72 2keyA1 ASP 12 HB3 0.14 0.00 -0.02 -0.04 2.70 2.79 2keyA1 PHE 13 H -0.06 0.58 -0.09 -0.55 8.34 8.21 2keyA1 PHE 13 HA -0.78 0.03 0.43 -0.75 4.62 3.54 2keyA1 PHE 13 HB2 -0.16 0.10 -0.02 -0.04 3.15 3.03 2keyA1 PHE 13 HB3 -0.47 0.07 0.15 -0.04 3.06 2.77 2keyA1 PHE 13 HD2 0.12 0.03 -0.20 -0.04 7.28 7.19 2keyA1 PHE 13 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 2keyA1 PHE 13 HZ 0.05 0.04 -0.04 -0.04 7.32 7.32 2keyA1 VAL 14 H -0.05 0.67 -0.04 -0.55 8.24 8.27 2keyA1 VAL 14 HA 0.21 -0.00 0.39 -0.75 4.13 3.98 2keyA1 VAL 14 HB 0.00 0.06 0.08 -0.04 2.12 2.22 2keyA1 VAL 14 HG13 0.06 -0.01 -0.11 -0.04 0.97 0.87 2keyA1 VAL 14 HG23 0.12 0.06 0.08 -0.04 0.95 1.17 2keyA1 ALA 15 H -0.05 0.33 -0.39 -0.55 8.40 7.74 2keyA1 ALA 15 HA 0.01 0.00 0.27 -0.75 4.34 3.87 2keyA1 ALA 15 HB3 -0.03 0.05 0.10 -0.04 1.41 1.48 2keyA1 SER 16 H -0.25 0.34 -0.49 -0.55 8.46 7.51 2keyA1 SER 16 HA -0.08 0.11 0.64 -0.75 4.49 4.40 2keyA1 SER 16 HB2 -0.38 0.01 0.08 -0.04 3.95 3.62 2keyA1 SER 16 HB3 -1.12 0.05 0.19 -0.04 3.93 3.01 2keyA1 TYR 17 H -0.22 0.72 0.13 -0.55 8.29 8.37 2keyA1 TYR 17 HA -0.12 0.05 0.37 -0.75 4.56 4.12 2keyA1 TYR 17 HB2 -0.33 0.04 0.12 -0.04 3.06 2.85 2keyA1 TYR 17 HB3 0.10 -0.00 0.03 -0.04 2.98 3.07 2keyA1 TYR 17 HD2 0.17 -0.00 -0.09 -0.04 7.15 7.19 2keyA1 TYR 17 HE2 0.23 0.03 -0.03 -0.04 6.85 7.04 2keyA1 MET 18 H 0.11 0.61 -0.32 -0.55 8.47 8.33 2keyA1 MET 18 HA 0.32 -0.02 0.34 -0.75 4.52 4.40 2keyA1 MET 18 HB2 0.17 0.17 0.05 -0.04 2.15 2.49 2keyA1 MET 18 HB3 0.25 0.15 -0.04 -0.04 2.03 2.35 2keyA1 MET 18 HG2 0.38 0.02 -0.05 -0.04 2.63 2.94 2keyA1 MET 18 HG3 0.35 -0.10 -0.12 -0.04 2.56 2.65 2keyA1 MET 18 HE3 0.02 0.02 -0.02 -0.04 2.10 2.08 2keyA1 LYS 19 H -0.00 0.48 -0.54 -0.55 8.42 7.81 2keyA1 LYS 19 HA -0.11 -0.02 0.37 -0.75 4.32 3.80 2keyA1 LYS 19 HB2 -0.09 -0.04 0.06 -0.04 1.87 1.76 2keyA1 LYS 19 HB3 -0.04 0.09 0.14 -0.04 1.79 1.93 2keyA1 LYS 19 HG2 -0.13 0.24 0.12 -0.04 1.46 1.64 2keyA1 LYS 19 HG3 -0.17 -0.02 -0.19 -0.04 1.46 1.04 2keyA1 LYS 19 HD2 -0.04 0.02 0.05 -0.04 1.69 1.67 2keyA1 LYS 19 HD3 -0.07 -0.04 -0.01 -0.04 1.68 1.51 2keyA1 LYS 19 HE2 -0.08 -0.02 -0.06 -0.04 2.99 2.79 2keyA1 LYS 19 HE3 -0.06 -0.03 -0.01 -0.04 2.99 2.85 2keyA1 THR 20 H -0.26 0.61 -0.35 -0.55 8.28 7.74 2keyA1 THR 20 HA -0.27 0.07 0.42 -0.75 4.39 3.86 2keyA1 THR 20 HB -0.88 0.02 0.01 -0.04 4.32 3.43 2keyA1 THR 20 HG23 -0.41 -0.01 0.03 -0.04 1.22 0.79 2keyA1 TYR 21 H -0.02 0.45 -0.24 -0.55 8.29 7.93 2keyA1 TYR 21 HA -0.04 0.19 0.76 -0.75 4.56 4.72 2keyA1 TYR 21 HB2 0.02 0.06 0.12 -0.04 3.06 3.22 2keyA1 TYR 21 HB3 0.02 -0.04 -0.01 -0.04 2.98 2.91 2keyA1 TYR 21 HD2 0.03 0.01 -0.05 -0.04 7.15 7.11 2keyA1 TYR 21 HE2 0.28 -0.00 -0.09 -0.04 6.85 7.00 2keyA1 SER 22 H -0.00 0.75 0.14 -0.55 8.46 8.80 2keyA1 SER 22 HA -0.07 -0.00 0.37 -0.75 4.49 4.03 2keyA1 SER 22 HB2 -0.75 -0.02 -0.02 -0.04 3.95 3.12 2keyA1 SER 22 HB3 -0.42 -0.03 -0.01 -0.04 3.93 3.42 2keyA1 ARG 23 H -0.12 0.30 -0.44 -0.55 8.46 7.65 2keyA1 ARG 23 HA -0.11 0.05 0.48 -0.75 4.34 4.01 2keyA1 ARG 23 HB2 -0.12 0.24 0.10 -0.04 1.90 2.07 2keyA1 ARG 23 HB3 -0.09 0.03 -0.09 -0.04 1.80 1.61 2keyA1 ARG 23 HG2 -0.09 -0.03 0.05 -0.04 1.67 1.55 2keyA1 ARG 23 HG3 -0.08 -0.01 0.03 -0.04 1.67 1.56 2keyA1 ARG 23 HD2 -0.06 -0.00 0.03 -0.04 3.22 3.15 2keyA1 ARG 23 HD3 -0.06 0.02 0.18 -0.04 3.22 3.32 2keyA1 ARG 24 H -0.04 0.28 -0.71 -0.55 8.46 7.44 2keyA1 ARG 24 HA -0.02 0.16 0.79 -0.75 4.34 4.52 2keyA1 ARG 24 HB2 0.01 -0.07 0.20 -0.04 1.90 2.00 2keyA1 ARG 24 HB3 -0.02 -0.00 -0.01 -0.04 1.80 1.72 2keyA1 ARG 24 HG2 -0.06 -0.00 -0.04 -0.04 1.67 1.53 2keyA1 ARG 24 HG3 0.04 0.08 0.08 -0.04 1.67 1.83 2keyA1 ARG 24 HD2 0.02 -0.08 0.04 -0.04 3.22 3.16 2keyA1 ARG 24 HD3 -0.05 -0.04 0.02 -0.04 3.22 3.11 2keyA1 LEU 25 H -0.03 0.31 -0.25 -0.55 8.37 7.86 2keyA1 LEU 25 HA 0.03 0.12 0.87 -0.75 4.35 4.62 2keyA1 LEU 25 HB2 0.07 0.21 -0.15 -0.04 1.64 1.73 2keyA1 LEU 25 HB3 0.03 0.03 -0.00 -0.04 1.64 1.66 2keyA1 LEU 25 HG 0.09 -0.16 0.14 -0.04 1.64 1.67 2keyA1 LEU 25 HD13 0.06 0.02 0.06 -0.04 0.93 1.04 2keyA1 LEU 25 HD23 0.13 -0.02 -0.08 -0.04 0.89 0.89 2keyA1 GLU 26 H 0.05 0.06 0.16 -0.55 8.60 8.31 2keyA1 GLU 26 HA 0.01 0.33 0.95 -0.75 4.29 4.82 2keyA1 GLU 26 HB2 0.03 -0.16 0.17 -0.04 2.09 2.09 2keyA1 GLU 26 HB3 0.02 0.15 0.10 -0.04 1.99 2.22 2keyA1 GLU 26 HG2 0.04 0.12 0.05 -0.04 2.34 2.51 2keyA1 GLU 26 HG3 0.05 -0.01 0.15 -0.04 2.34 2.49 2keyA1 ILE 27 H 0.03 0.21 0.17 -0.55 8.25 8.10 2keyA1 ILE 27 HA 0.13 0.16 0.38 -0.75 4.18 4.10 2keyA1 ILE 27 HB 0.03 0.00 0.10 -0.04 1.89 1.97 2keyA1 ILE 27 HG12 0.00 -0.01 0.09 -0.04 1.49 1.53 2keyA1 ILE 27 HG13 0.01 0.05 0.03 -0.04 1.21 1.27 2keyA1 ILE 27 HG23 0.10 0.01 -0.01 -0.04 0.93 0.99 2keyA1 ILE 27 HD13 -0.03 0.03 -0.07 -0.04 0.88 0.77 2keyA1 GLY 28 H 0.04 0.05 -0.13 -0.55 8.43 7.84 2keyA1 GLY 28 HA2 -0.09 0.11 0.25 -0.51 4.01 3.77 2keyA1 GLY 28 HA3 0.03 0.07 0.29 -0.51 4.01 3.88 2keyA1 THR 29 H 0.11 0.10 -0.15 -0.55 8.28 7.79 2keyA1 THR 29 HA 0.16 0.11 0.48 -0.75 4.39 4.39 2keyA1 THR 29 HB 0.14 0.01 0.05 -0.04 4.32 4.48 2keyA1 THR 29 HG23 0.15 0.02 -0.00 -0.04 1.22 1.35 2keyA1 PHE 30 H 0.25 0.21 -0.18 -0.55 8.34 8.06 2keyA1 PHE 30 HA 0.11 0.03 0.37 -0.75 4.62 4.38 2keyA1 PHE 30 HB2 0.05 0.05 0.08 -0.04 3.15 3.29 2keyA1 PHE 30 HB3 0.02 0.04 0.16 -0.04 3.06 3.23 2keyA1 PHE 30 HD2 0.02 -0.02 -0.05 -0.04 7.28 7.19 2keyA1 PHE 30 HE2 0.01 0.02 -0.08 -0.04 7.38 7.29 2keyA1 PHE 30 HZ 0.00 0.05 -0.04 -0.04 7.32 7.29 2keyA1 ARG 31 H 0.08 0.80 -0.09 -0.55 8.46 8.69 2keyA1 ARG 31 HA -0.27 0.03 0.34 -0.75 4.34 3.68 2keyA1 ARG 31 HB2 -0.11 -0.03 0.05 -0.04 1.90 1.77 2keyA1 ARG 31 HB3 0.01 -0.02 0.08 -0.04 1.80 1.83 2keyA1 ARG 31 HG2 -0.13 0.37 0.11 -0.04 1.67 1.97 2keyA1 ARG 31 HG3 -0.44 0.02 -0.07 -0.04 1.67 1.14 2keyA1 ARG 31 HD2 -0.06 -0.03 -0.07 -0.04 3.22 3.02 2keyA1 ARG 31 HD3 -0.16 -0.09 -0.11 -0.04 3.22 2.82 2keyA1 HIS 32 H -0.09 0.31 -0.38 -0.55 8.41 7.71 2keyA1 HIS 32 HA -0.09 0.06 0.48 -0.75 4.63 4.32 2keyA1 HIS 32 HB2 -0.18 0.08 0.24 -0.04 3.26 3.37 2keyA1 HIS 32 HB3 -0.24 -0.05 0.02 -0.04 3.20 2.89 2keyA1 HIS 32 HD2 -0.05 -0.00 0.02 -0.04 6.97 6.89 2keyA1 HIS 32 HE1 -0.01 -0.06 -0.03 -0.04 7.75 7.61 2keyA1 HIS 33 H -0.02 0.60 -0.03 -0.55 8.41 8.41 2keyA1 HIS 33 HA -0.01 0.05 0.57 -0.75 4.63 4.48 2keyA1 HIS 33 HB2 -0.05 0.12 0.08 -0.04 3.26 3.37 2keyA1 HIS 33 HB3 -0.04 -0.06 0.05 -0.04 3.20 3.11 2keyA1 HIS 33 HD2 0.06 0.05 -0.13 -0.04 6.97 6.90 2keyA1 HIS 33 HE1 0.02 -0.06 -0.33 -0.04 7.75 7.33 2keyA1 LYS 34 H -0.14 0.38 -0.31 -0.55 8.42 7.79 2keyA1 LYS 34 HA -0.18 0.02 0.34 -0.75 4.32 3.74 2keyA1 LYS 34 HB2 -0.69 0.14 0.08 -0.04 1.87 1.36 2keyA1 LYS 34 HB3 -0.25 0.12 0.16 -0.04 1.79 1.78 2keyA1 LYS 34 HG2 -0.14 -0.02 -0.21 -0.04 1.46 1.06 2keyA1 LYS 34 HG3 -0.26 -0.01 0.01 -0.04 1.46 1.16 2keyA1 LYS 34 HD2 -0.35 -0.01 -0.05 -0.04 1.69 1.23 2keyA1 LYS 34 HD3 -0.14 0.00 -0.02 -0.04 1.68 1.48 2keyA1 LYS 34 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 2keyA1 LYS 34 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2keyA1 SER 35 H -0.06 0.43 -0.17 -0.55 8.46 8.12 2keyA1 SER 35 HA -0.02 0.05 0.41 -0.75 4.49 4.17 2keyA1 SER 35 HB2 0.02 0.08 0.08 -0.04 3.95 4.08 2keyA1 SER 35 HB3 0.01 -0.03 0.07 -0.04 3.93 3.94 2keyA1 CYS 36 H 0.01 0.24 -0.39 -0.55 8.50 7.81 2keyA1 CYS 36 HA 0.13 0.05 0.31 -0.75 4.58 4.32 2keyA1 CYS 36 HB2 0.05 0.09 0.21 -0.04 2.97 3.27 2keyA1 CYS 36 HB3 0.13 -0.04 0.02 -0.04 2.97 3.04 2keyA1 MET 37 H -0.02 0.62 -0.03 -0.55 8.47 8.50 2keyA1 MET 37 HA -0.15 -0.02 0.25 -0.75 4.52 3.86 2keyA1 MET 37 HB2 -0.06 0.13 0.09 -0.04 2.15 2.27 2keyA1 MET 37 HB3 -0.07 -0.07 0.07 -0.04 2.03 1.93 2keyA1 MET 37 HG2 -0.15 -0.09 0.04 -0.04 2.63 2.39 2keyA1 MET 37 HG3 -0.05 0.17 0.12 -0.04 2.56 2.76 2keyA1 MET 37 HE3 -0.03 0.01 -0.17 -0.04 2.10 1.87 2keyA1 ARG 38 H -0.03 0.30 -0.56 -0.55 8.46 7.61 2keyA1 ARG 38 HA -0.09 0.04 0.44 -0.75 4.34 3.97 2keyA1 ARG 38 HB2 -0.03 0.13 0.11 -0.04 1.90 2.07 2keyA1 ARG 38 HB3 -0.02 0.07 0.12 -0.04 1.80 1.94 2keyA1 ARG 38 HG2 -0.01 -0.01 -0.00 -0.04 1.67 1.61 2keyA1 ARG 38 HG3 -0.01 -0.02 -0.10 -0.04 1.67 1.50 2keyA1 ARG 38 HD2 0.00 -0.02 0.00 -0.04 3.22 3.17 2keyA1 ARG 38 HD3 -0.02 -0.02 0.09 -0.04 3.22 3.22 2keyA1 LYS 39 H 0.02 0.46 0.01 -0.55 8.42 8.36 2keyA1 LYS 39 HA -0.01 0.08 0.51 -0.75 4.32 4.16 2keyA1 LYS 39 HB2 0.01 -0.04 0.15 -0.04 1.87 1.95 2keyA1 LYS 39 HB3 0.02 -0.00 0.12 -0.04 1.79 1.88 2keyA1 LYS 39 HG2 0.08 0.26 0.20 -0.04 1.46 1.96 2keyA1 LYS 39 HG3 0.09 -0.02 -0.14 -0.04 1.46 1.35 2keyA1 LYS 39 HD2 0.03 -0.04 -0.00 -0.04 1.69 1.64 2keyA1 LYS 39 HD3 0.03 -0.01 0.00 -0.04 1.68 1.67 2keyA1 LYS 39 HE2 0.08 -0.02 -0.12 -0.04 2.99 2.90 2keyA1 LYS 39 HE3 0.09 -0.01 -0.03 -0.04 2.99 3.00 2keyA1 PHE 40 H 0.09 0.27 -0.64 -0.55 8.34 7.50 2keyA1 PHE 40 HA 0.07 0.04 0.40 -0.75 4.62 4.39 2keyA1 PHE 40 HB2 -0.10 0.15 0.07 -0.04 3.15 3.23 2keyA1 PHE 40 HB3 -0.16 -0.04 0.02 -0.04 3.06 2.84 2keyA1 PHE 40 HD2 0.20 0.06 -0.02 -0.04 7.28 7.48 2keyA1 PHE 40 HE2 0.29 -0.01 -0.03 -0.04 7.38 7.59 2keyA1 PHE 40 HZ 0.45 -0.01 -0.04 -0.04 7.32 7.68 2keyA1 LYS 41 H -0.05 0.24 -0.99 -0.55 8.42 7.06 2keyA1 LYS 41 HA 0.12 0.03 0.38 -0.75 4.32 4.10 2keyA1 LYS 41 HB2 -0.00 0.07 0.05 -0.04 1.87 1.95 2keyA1 LYS 41 HB3 0.06 -0.07 0.17 -0.04 1.79 1.91 2keyA1 LYS 41 HG2 0.04 -0.12 0.01 -0.04 1.46 1.35 2keyA1 LYS 41 HG3 -0.24 0.30 0.07 -0.04 1.46 1.55 2keyA1 LYS 41 HD2 0.01 -0.02 0.07 -0.04 1.69 1.71 2keyA1 LYS 41 HD3 0.00 0.02 0.07 -0.04 1.68 1.73 2keyA1 LYS 41 HE2 0.15 -0.08 0.02 -0.04 2.99 3.04 2keyA1 LYS 41 HE3 0.06 -0.01 0.02 -0.04 2.99 3.02 2keyA1 GLU 42 H 0.05 0.19 -0.88 -0.55 8.60 7.41 2keyA1 GLU 42 HA -0.01 0.10 0.43 -0.75 4.29 4.05 2keyA1 GLU 42 HB2 -0.12 -0.00 0.02 -0.04 2.09 1.95 2keyA1 GLU 42 HB3 -0.04 0.07 0.07 -0.04 1.99 2.05 2keyA1 GLU 42 HG2 -0.02 0.04 0.03 -0.04 2.34 2.34 2keyA1 GLU 42 HG3 0.12 -0.02 -0.04 -0.04 2.34 2.36 2keyA1 TYR 43 H 0.31 0.21 -0.05 -0.55 8.29 8.21 2keyA1 TYR 43 HA 0.06 0.11 0.61 -0.75 4.56 4.59 2keyA1 TYR 43 HB2 0.24 0.04 0.10 -0.04 3.06 3.40 2keyA1 TYR 43 HB3 0.16 0.00 0.04 -0.04 2.98 3.15 2keyA1 TYR 43 HD2 0.04 0.00 0.02 -0.04 7.15 7.17 2keyA1 TYR 43 HE2 -0.15 -0.01 -0.02 -0.04 6.85 6.63 2keyA1 CYS 44 H 0.23 -0.05 -0.47 -0.55 8.50 7.66 2keyA1 CYS 44 HA 0.18 0.02 0.26 -0.75 4.58 4.28 2keyA1 CYS 44 HB2 0.10 0.20 -0.02 -0.04 2.97 3.21 2keyA1 CYS 44 HB3 0.09 -0.22 0.17 -0.04 2.97 2.96 2keyA1 GLU 45 H 0.09 0.06 0.10 -0.55 8.60 8.30 2keyA1 GLU 45 HA 0.06 -0.02 0.36 -0.75 4.29 3.94 2keyA1 GLU 45 HB2 0.09 0.07 -0.15 -0.04 2.09 2.06 2keyA1 GLU 45 HB3 0.14 0.28 -0.02 -0.04 1.99 2.35 2keyA1 GLU 45 HG2 0.04 0.06 0.01 -0.04 2.34 2.42 2keyA1 GLU 45 HG3 0.04 -0.22 0.04 -0.04 2.34 2.16 2keyA1 GLY 46 H 0.03 0.07 0.14 -0.55 8.43 8.11 2keyA1 GLY 46 HA2 -0.04 -0.06 0.72 -0.51 4.01 4.12 2keyA1 GLY 46 HA3 -0.02 0.28 0.36 -0.51 4.01 4.13 2keyA1 LEU 47 H -0.01 -0.03 0.08 -0.55 8.37 7.87 2keyA1 LEU 47 HA -0.11 -0.07 0.40 -0.75 4.35 3.82 2keyA1 LEU 47 HB2 -0.12 0.04 -0.22 -0.04 1.64 1.30 2keyA1 LEU 47 HB3 -0.15 0.14 0.35 -0.04 1.64 1.94 2keyA1 LEU 47 HG -0.39 -0.07 -0.07 -0.04 1.64 1.07 2keyA1 LEU 47 HD13 -1.07 0.01 -0.07 -0.04 0.93 -0.25 2keyA1 LEU 47 HD23 -0.43 0.03 -0.29 -0.04 0.89 0.15 2keyA1 GLN 48 H -0.10 0.03 0.11 -0.55 8.47 7.96 2keyA1 GLN 48 HA -0.29 0.32 0.65 -0.75 4.36 4.28 2keyA1 GLN 48 HB2 -0.02 -0.01 0.12 -0.04 2.15 2.20 2keyA1 GLN 48 HB3 0.00 -0.16 0.20 -0.04 2.02 2.02 2keyA1 GLN 48 HG2 -0.01 0.05 0.03 -0.04 2.40 2.43 2keyA1 GLN 48 HG3 -0.11 0.07 0.05 -0.04 2.39 2.35 2keyA1 GLN 48 HE21 -0.03 0.00 -0.01 -0.04 6.97 6.90 2keyA1 GLN 48 HE22 -0.03 -0.00 -0.07 -0.04 7.69 7.54 2keyA1 PHE 49 H -0.25 0.21 0.15 -0.55 8.34 7.90 2keyA1 PHE 49 HA -0.08 0.12 0.35 -0.75 4.62 4.26 2keyA1 PHE 49 HB2 0.02 -0.00 0.09 -0.04 3.15 3.21 2keyA1 PHE 49 HB3 -0.01 0.06 0.05 -0.04 3.06 3.12 2keyA1 PHE 49 HD2 -0.04 -0.01 0.05 -0.04 7.28 7.24 2keyA1 PHE 49 HE2 -0.05 0.02 0.04 -0.04 7.38 7.35 2keyA1 PHE 49 HZ 0.01 0.07 0.01 -0.04 7.32 7.36 2keyA1 HIS 50 H 0.19 0.02 -0.22 -0.55 8.41 7.86 2keyA1 HIS 50 HA 0.01 0.18 0.33 -0.75 4.63 4.40 2keyA1 HIS 50 HB2 0.04 0.01 0.06 -0.04 3.26 3.33 2keyA1 HIS 50 HB3 0.00 -0.03 -0.01 -0.04 3.20 3.12 2keyA1 HIS 50 HD2 0.00 0.02 0.03 -0.04 6.97 6.98 2keyA1 HIS 50 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.71 2keyA1 GLU 51 H -0.07 0.10 -0.39 -0.55 8.60 7.70 2keyA1 GLU 51 HA -0.21 0.16 0.61 -0.75 4.29 4.09 2keyA1 GLU 51 HB2 -0.22 -0.00 0.05 -0.04 2.09 1.88 2keyA1 GLU 51 HB3 -0.27 0.04 0.08 -0.04 1.99 1.80 2keyA1 GLU 51 HG2 -0.07 0.01 0.05 -0.04 2.34 2.29 2keyA1 GLU 51 HG3 -0.06 0.09 -0.02 -0.04 2.34 2.31 2keyA1 LEU 52 H -0.20 0.23 -0.42 -0.55 8.37 7.44 2keyA1 LEU 52 HA -0.51 0.03 0.65 -0.75 4.35 3.76 2keyA1 LEU 52 HB2 -0.26 0.09 0.03 -0.04 1.64 1.46 2keyA1 LEU 52 HB3 -0.17 0.10 0.20 -0.04 1.64 1.73 2keyA1 LEU 52 HG -0.27 -0.01 -0.03 -0.04 1.64 1.29 2keyA1 LEU 52 HD13 -0.16 -0.01 -0.17 -0.04 0.93 0.56 2keyA1 LEU 52 HD23 -0.36 -0.01 -0.03 -0.04 0.89 0.45 2keyA1 THR 53 H -0.16 0.20 0.20 -0.55 8.28 7.97 2keyA1 THR 53 HA -0.11 0.31 0.92 -0.75 4.39 4.75 2keyA1 THR 53 HB -0.08 -0.14 0.15 -0.04 4.32 4.21 2keyA1 THR 53 HG23 -0.16 0.06 -0.20 -0.04 1.22 0.88 2keyA1 GLU 54 H -0.10 0.28 0.18 -0.55 8.60 8.42 2keyA1 GLU 54 HA -0.37 0.07 0.48 -0.75 4.29 3.71 2keyA1 GLU 54 HB2 -0.03 0.03 0.06 -0.04 2.09 2.12 2keyA1 GLU 54 HB3 -0.00 0.07 0.06 -0.04 1.99 2.08 2keyA1 GLU 54 HG2 0.03 0.07 0.07 -0.04 2.34 2.47 2keyA1 GLU 54 HG3 -0.07 -0.10 0.17 -0.04 2.34 2.30 2keyA1 ASP 55 H -0.08 0.12 -0.08 -0.55 8.40 7.81 2keyA1 ASP 55 HA -0.10 0.14 0.46 -0.75 4.63 4.38 2keyA1 ASP 55 HB2 -0.02 0.06 0.09 -0.04 2.71 2.79 2keyA1 ASP 55 HB3 -0.03 0.01 0.04 -0.04 2.70 2.68 2keyA1 PHE 56 H 0.00 0.02 -0.38 -0.55 8.34 7.43 2keyA1 PHE 56 HA -0.10 0.10 0.50 -0.75 4.62 4.37 2keyA1 PHE 56 HB2 -0.15 0.09 0.19 -0.04 3.15 3.23 2keyA1 PHE 56 HB3 -0.21 0.09 0.24 -0.04 3.06 3.14 2keyA1 PHE 56 HD2 -0.18 0.00 -0.07 -0.04 7.28 6.99 2keyA1 PHE 56 HE2 -0.35 0.02 -0.04 -0.04 7.38 6.97 2keyA1 PHE 56 HZ -0.71 0.04 -0.03 -0.04 7.32 6.58 2keyA1 LEU 57 H -0.14 0.50 -0.08 -0.55 8.37 8.10 2keyA1 LEU 57 HA -0.18 0.04 0.40 -0.75 4.35 3.86 2keyA1 LEU 57 HB2 -0.72 0.08 0.15 -0.04 1.64 1.11 2keyA1 LEU 57 HB3 -0.75 0.01 -0.06 -0.04 1.64 0.81 2keyA1 LEU 57 HG -0.75 -0.07 -0.04 -0.04 1.64 0.74 2keyA1 LEU 57 HD13 0.04 0.01 0.00 -0.04 0.93 0.93 2keyA1 LEU 57 HD23 -0.04 0.05 -0.04 -0.04 0.89 0.82 2keyA1 ARG 58 H -0.50 0.47 -0.30 -0.55 8.46 7.58 2keyA1 ARG 58 HA -0.12 0.04 0.45 -0.75 4.34 3.96 2keyA1 ARG 58 HB2 -0.11 0.03 0.10 -0.04 1.90 1.88 2keyA1 ARG 58 HB3 -0.14 0.04 0.25 -0.04 1.80 1.91 2keyA1 ARG 58 HG2 0.02 -0.00 -0.34 -0.04 1.67 1.31 2keyA1 ARG 58 HG3 0.17 -0.00 -0.00 -0.04 1.67 1.79 2keyA1 ARG 58 HD2 0.12 0.01 -0.01 -0.04 3.22 3.30 2keyA1 ARG 58 HD3 0.02 -0.03 0.03 -0.04 3.22 3.20 2keyA1 ASP 59 H -0.15 0.76 -0.01 -0.55 8.40 8.45 2keyA1 ASP 59 HA -0.06 0.02 0.39 -0.75 4.63 4.23 2keyA1 ASP 59 HB2 -0.08 0.03 0.15 -0.04 2.71 2.76 2keyA1 ASP 59 HB3 -0.20 0.04 0.20 -0.04 2.70 2.70 2keyA1 TYR 60 H -0.22 0.72 -0.10 -0.55 8.29 8.14 2keyA1 TYR 60 HA -0.13 0.02 0.43 -0.75 4.56 4.13 2keyA1 TYR 60 HB2 -0.81 0.21 0.12 -0.04 3.06 2.54 2keyA1 TYR 60 HB3 -0.21 0.00 -0.06 -0.04 2.98 2.67 2keyA1 TYR 60 HD2 -0.43 -0.01 -0.02 -0.04 7.15 6.66 2keyA1 TYR 60 HE2 -0.00 0.02 -0.02 -0.04 6.85 6.81 2keyA1 LEU 61 H -0.01 0.45 -0.34 -0.55 8.37 7.92 2keyA1 LEU 61 HA 0.11 -0.01 0.52 -0.75 4.35 4.21 2keyA1 LEU 61 HB2 0.10 0.08 0.15 -0.04 1.64 1.93 2keyA1 LEU 61 HB3 0.07 0.23 0.25 -0.04 1.64 2.14 2keyA1 LEU 61 HG 0.09 -0.01 -0.25 -0.04 1.64 1.43 2keyA1 LEU 61 HD13 0.13 -0.03 -0.03 -0.04 0.93 0.96 2keyA1 LEU 61 HD23 0.23 -0.00 -0.02 -0.04 0.89 1.05 2keyA1 ILE 62 H 0.02 0.58 -0.10 -0.55 8.25 8.20 2keyA1 ILE 62 HA 0.02 0.02 0.43 -0.75 4.18 3.90 2keyA1 ILE 62 HB 0.00 0.15 0.21 -0.04 1.89 2.21 2keyA1 ILE 62 HG12 0.03 -0.05 0.05 -0.04 1.49 1.48 2keyA1 ILE 62 HG13 0.03 0.27 0.14 -0.04 1.21 1.62 2keyA1 ILE 62 HG23 0.01 -0.02 -0.05 -0.04 0.93 0.83 2keyA1 ILE 62 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.83 2keyA1 TYR 63 H 0.02 0.73 -0.01 -0.55 8.29 8.48 2keyA1 TYR 63 HA -0.11 -0.03 0.39 -0.75 4.56 4.06 2keyA1 TYR 63 HB2 -0.30 0.03 0.11 -0.04 3.06 2.87 2keyA1 TYR 63 HB3 -0.50 0.04 0.20 -0.04 2.98 2.67 2keyA1 TYR 63 HD2 -0.39 0.02 -0.03 -0.04 7.15 6.71 2keyA1 TYR 63 HE2 -0.08 0.02 -0.04 -0.04 6.85 6.71 2keyA1 MET 64 H 0.03 0.65 -0.25 -0.55 8.47 8.35 2keyA1 MET 64 HA -0.14 0.01 0.37 -0.75 4.52 4.01 2keyA1 MET 64 HB2 0.24 0.03 0.10 -0.04 2.15 2.48 2keyA1 MET 64 HB3 0.11 0.09 0.15 -0.04 2.03 2.34 2keyA1 MET 64 HG2 0.08 -0.05 -0.24 -0.04 2.63 2.39 2keyA1 MET 64 HG3 0.12 -0.00 -0.04 -0.04 2.56 2.59 2keyA1 MET 64 HE3 0.18 -0.02 0.00 -0.04 2.10 2.22 2keyA1 LYS 65 H -0.00 0.57 -0.12 -0.55 8.42 8.31 2keyA1 LYS 65 HA -0.01 -0.02 0.56 -0.75 4.32 4.10 2keyA1 LYS 65 HB2 0.03 -0.04 0.08 -0.04 1.87 1.90 2keyA1 LYS 65 HB3 0.01 0.05 0.16 -0.04 1.79 1.97 2keyA1 LYS 65 HG2 -0.00 0.02 -0.12 -0.04 1.46 1.31 2keyA1 LYS 65 HG3 0.01 0.10 0.08 -0.04 1.46 1.61 2keyA1 LYS 65 HD2 0.03 -0.06 -0.03 -0.04 1.69 1.59 2keyA1 LYS 65 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 2keyA1 LYS 65 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2keyA1 LYS 65 HE3 0.01 -0.09 0.02 -0.04 2.99 2.89 2keyA1 LYS 66 H -0.07 0.70 -0.05 -0.55 8.42 8.45 2keyA1 LYS 66 HA -0.04 0.08 0.49 -0.75 4.32 4.09 2keyA1 LYS 66 HB2 -0.03 -0.07 0.08 -0.04 1.87 1.82 2keyA1 LYS 66 HB3 -0.05 0.10 0.16 -0.04 1.79 1.96 2keyA1 LYS 66 HG2 -0.05 0.06 -0.31 -0.04 1.46 1.12 2keyA1 LYS 66 HG3 -0.03 -0.03 -0.03 -0.04 1.46 1.34 2keyA1 LYS 66 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 2keyA1 LYS 66 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 2keyA1 LYS 66 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.90 2keyA1 LYS 66 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2keyA1 THR 67 H -0.22 0.28 0.18 -0.55 8.28 7.96 2keyA1 THR 67 HA -0.13 0.06 0.36 -0.75 4.39 3.92 2keyA1 THR 67 HB -0.91 0.08 0.18 -0.04 4.32 3.64 2keyA1 THR 67 HG23 -0.10 -0.01 -0.05 -0.04 1.22 1.02 2keyA1 LEU 68 H -0.41 0.43 0.08 -0.55 8.37 7.92 2keyA1 LEU 68 HA -0.15 0.05 0.53 -0.75 4.35 4.02 2keyA1 LEU 68 HB2 -0.12 0.25 0.15 -0.04 1.64 1.88 2keyA1 LEU 68 HB3 -0.05 -0.04 0.01 -0.04 1.64 1.52 2keyA1 LEU 68 HG -0.66 0.00 -0.05 -0.04 1.64 0.90 2keyA1 LEU 68 HD13 0.14 -0.03 -0.03 -0.04 0.93 0.97 2keyA1 LEU 68 HD23 -0.11 0.00 -0.05 -0.04 0.89 0.69 2keyA1 CYS 69 H -0.12 -0.07 -0.83 -0.55 8.50 6.94 2keyA1 CYS 69 HA -0.05 0.42 0.33 -0.75 4.58 4.53 2keyA1 CYS 69 HB2 -0.05 0.10 -0.25 -0.04 2.97 2.72 2keyA1 CYS 69 HB3 -0.04 0.06 0.18 -0.04 2.97 3.13 2keyA1 ASN 70 H -0.02 0.27 0.29 -0.55 8.53 8.52 2keyA1 ASN 70 HA -0.01 0.15 0.75 -0.75 4.76 4.89 2keyA1 ASN 70 HB2 0.02 0.03 -0.18 -0.04 2.88 2.70 2keyA1 ASN 70 HB3 0.01 -0.19 0.03 -0.04 2.79 2.60 2keyA1 ASN 70 HD21 -0.01 0.15 -0.46 -0.04 7.03 6.68 2keyA1 ASN 70 HD22 0.01 0.02 -0.25 -0.04 7.74 7.49 2keyA1 ALA 71 H -0.00 0.11 0.15 -0.55 8.40 8.11 2keyA1 ALA 71 HA 0.01 0.23 0.59 -0.75 4.34 4.41 2keyA1 ALA 71 HB3 0.00 -0.00 0.14 -0.04 1.41 1.51 2keyA1 ASP 72 H 0.01 0.23 0.19 -0.55 8.40 8.29 2keyA1 ASP 72 HA 0.04 0.14 0.39 -0.75 4.63 4.45 2keyA1 ASP 72 HB2 0.03 0.05 0.07 -0.04 2.71 2.82 2keyA1 ASP 72 HB3 0.02 0.09 0.15 -0.04 2.70 2.93 2keyA1 SER 73 H 0.02 0.10 -0.12 -0.55 8.46 7.92 2keyA1 SER 73 HA 0.02 0.12 0.38 -0.75 4.49 4.26 2keyA1 SER 73 HB2 0.01 -0.02 0.04 -0.04 3.95 3.94 2keyA1 SER 73 HB3 0.01 0.07 0.02 -0.04 3.93 4.00 2keyA1 THR 74 H 0.02 0.04 -0.34 -0.55 8.28 7.44 2keyA1 THR 74 HA 0.02 0.08 0.38 -0.75 4.39 4.12 2keyA1 THR 74 HB 0.02 0.13 0.04 -0.04 4.32 4.47 2keyA1 THR 74 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.17 2keyA1 ALA 75 H 0.05 0.57 -0.19 -0.55 8.40 8.28 2keyA1 ALA 75 HA 0.10 0.05 0.34 -0.75 4.34 4.08 2keyA1 ALA 75 HB3 0.08 0.03 0.03 -0.04 1.41 1.51 2keyA1 GLN 76 H 0.07 0.77 -0.03 -0.55 8.47 8.73 2keyA1 GLN 76 HA 0.10 0.01 0.37 -0.75 4.36 4.09 2keyA1 GLN 76 HB2 0.04 0.06 0.15 -0.04 2.15 2.35 2keyA1 GLN 76 HB3 0.01 -0.03 0.00 -0.04 2.02 1.96 2keyA1 GLN 76 HG2 0.07 0.09 0.09 -0.04 2.40 2.61 2keyA1 GLN 76 HG3 0.04 -0.04 -0.03 -0.04 2.39 2.33 2keyA1 GLN 76 HE21 0.12 0.00 -0.01 -0.04 6.97 7.04 2keyA1 GLN 76 HE22 0.23 0.01 -0.03 -0.04 7.69 7.85 2keyA1 ARG 77 H 0.06 0.49 -0.31 -0.55 8.46 8.15 2keyA1 ARG 77 HA 0.02 0.02 0.42 -0.75 4.34 4.06 2keyA1 ARG 77 HB2 0.10 0.18 0.20 -0.04 1.90 2.34 2keyA1 ARG 77 HB3 0.23 -0.04 -0.06 -0.04 1.80 1.89 2keyA1 ARG 77 HG2 0.07 -0.04 0.02 -0.04 1.67 1.68 2keyA1 ARG 77 HG3 0.04 0.02 0.04 -0.04 1.67 1.73 2keyA1 ARG 77 HD2 0.04 -0.02 -0.10 -0.04 3.22 3.11 2keyA1 ARG 77 HD3 0.10 -0.02 -0.04 -0.04 3.22 3.22 2keyA1 ASN 78 H 0.13 0.56 -0.17 -0.55 8.53 8.50 2keyA1 ASN 78 HA 0.13 0.04 0.43 -0.75 4.76 4.60 2keyA1 ASN 78 HB2 0.15 0.16 0.14 -0.04 2.88 3.30 2keyA1 ASN 78 HB3 0.13 0.05 0.08 -0.04 2.79 3.01 2keyA1 ASN 78 HD21 0.18 0.03 -0.05 -0.04 7.03 7.15 2keyA1 ASN 78 HD22 -0.03 -0.01 -0.04 -0.04 7.74 7.62 2keyA1 LEU 79 H 0.10 0.65 -0.14 -0.55 8.37 8.44 2keyA1 LEU 79 HA 0.12 0.03 0.51 -0.75 4.35 4.26 2keyA1 LEU 79 HB2 0.20 0.11 0.13 -0.04 1.64 2.05 2keyA1 LEU 79 HB3 0.44 -0.09 0.01 -0.04 1.64 1.95 2keyA1 LEU 79 HG 0.16 0.18 0.02 -0.04 1.64 1.96 2keyA1 LEU 79 HD13 0.19 -0.03 -0.04 -0.04 0.93 1.01 2keyA1 LEU 79 HD23 0.12 -0.03 -0.06 -0.04 0.89 0.87 2keyA1 SER 80 H -0.01 0.61 -0.20 -0.55 8.46 8.31 2keyA1 SER 80 HA -0.14 -0.03 0.51 -0.75 4.49 4.07 2keyA1 SER 80 HB2 -0.14 -0.04 0.06 -0.04 3.95 3.78 2keyA1 SER 80 HB3 -0.23 -0.01 0.09 -0.04 3.93 3.74 2keyA1 THR 81 H -0.06 0.27 -0.68 -0.55 8.28 7.26 2keyA1 THR 81 HA -0.15 0.07 0.58 -0.75 4.39 4.14 2keyA1 THR 81 HB -0.12 0.24 0.17 -0.04 4.32 4.56 2keyA1 THR 81 HG23 -0.18 -0.03 -0.04 -0.04 1.22 0.93 2keyA1 ILE 82 H 0.04 0.39 -0.12 -0.55 8.25 8.01 2keyA1 ILE 82 HA 0.29 0.05 0.55 -0.75 4.18 4.32 2keyA1 ILE 82 HB 0.11 0.19 0.19 -0.04 1.89 2.35 2keyA1 ILE 82 HG12 0.27 -0.04 0.01 -0.04 1.49 1.68 2keyA1 ILE 82 HG13 0.08 0.13 0.09 -0.04 1.21 1.47 2keyA1 ILE 82 HG23 0.16 -0.03 -0.08 -0.04 0.93 0.94 2keyA1 ILE 82 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.81 2keyA1 LYS 83 H 0.07 0.56 -0.12 -0.55 8.42 8.38 2keyA1 LYS 83 HA 0.01 -0.05 0.35 -0.75 4.32 3.88 2keyA1 LYS 83 HB2 0.06 0.09 0.13 -0.04 1.87 2.11 2keyA1 LYS 83 HB3 -0.09 0.23 0.10 -0.04 1.79 1.99 2keyA1 LYS 83 HG2 0.14 -0.11 0.07 -0.04 1.46 1.51 2keyA1 LYS 83 HG3 -0.20 -0.01 -0.00 -0.04 1.46 1.21 2keyA1 LYS 83 HD2 -0.11 0.09 -0.08 -0.04 1.69 1.55 2keyA1 LYS 83 HD3 -0.03 -0.05 -0.12 -0.04 1.68 1.44 2keyA1 LYS 83 HE2 0.04 -0.10 -0.02 -0.04 2.99 2.87 2keyA1 LYS 83 HE3 -0.06 0.01 -0.04 -0.04 2.99 2.86 2keyA1 ILE 84 H -0.02 0.30 -0.77 -0.55 8.25 7.20 2keyA1 ILE 84 HA -0.08 0.04 0.38 -0.75 4.18 3.76 2keyA1 ILE 84 HB 0.02 0.28 0.17 -0.04 1.89 2.32 2keyA1 ILE 84 HG12 -0.13 0.38 0.24 -0.04 1.49 1.94 2keyA1 ILE 84 HG13 -0.21 -0.06 0.06 -0.04 1.21 0.97 2keyA1 ILE 84 HG23 -0.10 -0.02 -0.16 -0.04 0.93 0.61 2keyA1 ILE 84 HD13 -0.38 -0.03 -0.02 -0.04 0.88 0.41 2keyA1 TYR 85 H 0.20 0.36 -0.09 -0.55 8.29 8.21 2keyA1 TYR 85 HA 0.03 0.08 0.36 -0.75 4.56 4.28 2keyA1 TYR 85 HB2 0.16 -0.01 -0.00 -0.04 3.06 3.16 2keyA1 TYR 85 HB3 0.11 0.03 0.11 -0.04 2.98 3.19 2keyA1 TYR 85 HD2 -0.51 0.02 0.03 -0.04 7.15 6.65 2keyA1 TYR 85 HE2 -0.32 -0.03 -0.04 -0.04 6.85 6.41 2keyA1 VAL 86 H -0.51 0.51 -0.19 -0.55 8.24 7.49 2keyA1 VAL 86 HA -0.63 0.03 0.44 -0.75 4.13 3.22 2keyA1 VAL 86 HB -0.20 0.06 0.13 -0.04 2.12 2.07 2keyA1 VAL 86 HG13 -0.13 -0.02 -0.10 -0.04 0.97 0.68 2keyA1 VAL 86 HG23 -0.57 0.06 -0.04 -0.04 0.95 0.35 2keyA1 SER 87 H -0.10 0.80 -0.11 -0.55 8.46 8.50 2keyA1 SER 87 HA -0.01 -0.01 0.35 -0.75 4.49 4.06 2keyA1 SER 87 HB2 -0.02 0.35 0.22 -0.04 3.95 4.47 2keyA1 SER 87 HB3 0.04 0.00 -0.02 -0.04 3.93 3.91 2keyA1 ALA 88 H -0.01 0.56 -0.22 -0.55 8.40 8.18 2keyA1 ALA 88 HA 0.07 0.05 0.52 -0.75 4.34 4.22 2keyA1 ALA 88 HB3 -0.24 0.04 0.09 -0.04 1.41 1.26 2keyA1 ALA 89 H -0.07 0.60 -0.19 -0.55 8.40 8.20 2keyA1 ALA 89 HA 0.12 0.03 0.47 -0.75 4.34 4.21 2keyA1 ALA 89 HB3 0.18 0.01 0.15 -0.04 1.41 1.71 2keyA1 ILE 90 H -0.00 0.30 -0.47 -0.55 8.25 7.52 2keyA1 ILE 90 HA -0.01 0.32 0.75 -0.75 4.18 4.49 2keyA1 ILE 90 HB 0.01 0.08 0.10 -0.04 1.89 2.04 2keyA1 ILE 90 HG12 -0.01 -0.10 -0.49 -0.04 1.49 0.85 2keyA1 ILE 90 HG13 -0.02 0.30 -0.14 -0.04 1.21 1.31 2keyA1 ILE 90 HG23 0.00 0.01 -0.25 -0.04 0.93 0.65 2keyA1 ILE 90 HD13 -0.00 -0.06 -0.33 -0.04 0.88 0.44 2keyA1 LYS 91 H 0.03 0.48 -0.04 -0.55 8.42 8.34 2keyA1 LYS 91 HA 0.03 0.03 0.29 -0.75 4.32 3.92 2keyA1 LYS 91 HB2 0.06 0.05 0.14 -0.04 1.87 2.08 2keyA1 LYS 91 HB3 0.08 -0.00 0.16 -0.04 1.79 1.99 2keyA1 LYS 91 HG2 0.08 -0.05 -0.00 -0.04 1.46 1.44 2keyA1 LYS 91 HG3 0.06 0.01 -0.10 -0.04 1.46 1.39 2keyA1 LYS 91 HD2 0.03 0.06 0.10 -0.04 1.69 1.84 2keyA1 LYS 91 HD3 0.04 -0.03 0.02 -0.04 1.68 1.66 2keyA1 LYS 91 HE2 0.04 -0.03 -0.00 -0.04 2.99 2.97 2keyA1 LYS 91 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 2keyA1 LYS 92 H 0.05 0.44 -0.04 -0.55 8.42 8.31 2keyA1 LYS 92 HA 0.03 0.21 0.78 -0.75 4.32 4.59 2keyA1 LYS 92 HB2 0.07 -0.03 0.18 -0.04 1.87 2.05 2keyA1 LYS 92 HB3 0.07 0.00 -0.13 -0.04 1.79 1.69 2keyA1 LYS 92 HG2 0.10 0.04 0.02 -0.04 1.46 1.57 2keyA1 LYS 92 HG3 0.11 -0.00 -0.14 -0.04 1.46 1.38 2keyA1 LYS 92 HD2 0.11 -0.01 0.00 -0.04 1.69 1.76 2keyA1 LYS 92 HD3 0.12 -0.01 -0.02 -0.04 1.68 1.72 2keyA1 LYS 92 HE2 0.26 -0.02 -0.02 -0.04 2.99 3.17 2keyA1 LYS 92 HE3 0.20 -0.02 -0.04 -0.04 2.99 3.09 2keyA1 GLY 93 H 0.04 0.12 -0.47 -0.55 8.43 7.58 2keyA1 GLY 93 HA2 0.15 0.15 0.84 -0.51 4.01 4.65 2keyA1 GLY 93 HA3 0.14 -0.14 0.53 -0.51 4.01 4.03 2keyA1 TYR 94 H 0.01 0.15 0.37 -0.55 8.29 8.26 2keyA1 TYR 94 HA -0.16 0.22 0.79 -0.75 4.56 4.66 2keyA1 TYR 94 HB2 -0.42 -0.06 -0.13 -0.04 3.06 2.41 2keyA1 TYR 94 HB3 -0.74 -0.08 0.00 -0.04 2.98 2.11 2keyA1 TYR 94 HD2 -0.16 0.03 -0.05 -0.04 7.15 6.94 2keyA1 TYR 94 HE2 -0.06 -0.01 0.02 -0.04 6.85 6.75 2keyA1 MET 95 H -0.07 0.39 0.24 -0.55 8.47 8.49 2keyA1 MET 95 HA -0.10 0.06 0.70 -0.75 4.52 4.43 2keyA1 MET 95 HB2 0.12 -0.08 -0.03 -0.04 2.15 2.12 2keyA1 MET 95 HB3 0.01 0.04 -0.20 -0.04 2.03 1.84 2keyA1 MET 95 HG2 0.01 0.00 0.04 -0.04 2.63 2.64 2keyA1 MET 95 HG3 0.09 -0.04 0.06 -0.04 2.56 2.62 2keyA1 MET 95 HE3 -0.02 0.05 0.11 -0.04 2.10 2.20 2keyA1 GLU 96 H -0.04 0.05 0.19 -0.55 8.60 8.26 2keyA1 GLU 96 HA -0.05 0.25 0.58 -0.75 4.29 4.31 2keyA1 GLU 96 HB2 -0.05 0.04 0.08 -0.04 2.09 2.12 2keyA1 GLU 96 HB3 -0.02 -0.07 0.13 -0.04 1.99 1.98 2keyA1 GLU 96 HG2 -0.02 -0.01 -0.10 -0.04 2.34 2.17 2keyA1 GLU 96 HG3 -0.04 0.05 0.03 -0.04 2.34 2.34 2keyA1 ASN 97 H -0.01 0.07 0.13 -0.55 8.53 8.17 2keyA1 ASN 97 HA 0.01 0.22 0.91 -0.75 4.76 5.15 2keyA1 ASN 97 HB2 0.01 -0.04 -0.01 -0.04 2.88 2.80 2keyA1 ASN 97 HB3 0.02 0.02 0.03 -0.04 2.79 2.82 2keyA1 ASN 97 HD21 0.00 -0.06 -0.07 -0.04 7.03 6.86 2keyA1 ASN 97 HD22 -0.00 0.06 -0.11 -0.04 7.74 7.65 2keyA1 ASP 98 H 0.03 0.17 0.12 -0.55 8.40 8.16 2keyA1 ASP 98 HA 0.00 0.24 0.68 -0.75 4.63 4.80 2keyA1 ASP 98 HB2 0.13 -0.10 0.04 -0.04 2.71 2.73 2keyA1 ASP 98 HB3 0.04 0.12 0.01 -0.04 2.70 2.83 2keyA1 PRO 99 HA -0.05 0.10 0.36 -0.51 4.44 4.34 2keyA1 PRO 99 HB2 -0.39 0.02 -0.13 -0.04 2.28 1.75 2keyA1 PRO 99 HB3 -0.17 0.03 -0.21 -0.04 2.02 1.63 2keyA1 PRO 99 HG2 -0.18 -0.01 0.04 -0.04 2.03 1.84 2keyA1 PRO 99 HG3 -0.16 0.11 -0.07 -0.04 2.03 1.88 2keyA1 PRO 99 HD2 0.03 0.10 0.19 -0.04 3.68 3.96 2keyA1 PRO 99 HD3 -0.06 0.30 0.14 -0.04 3.65 3.99 2keyA1 PHE 100 H 0.17 0.20 -0.22 -0.55 8.34 7.94 2keyA1 PHE 100 HA 0.25 0.07 0.28 -0.75 4.62 4.47 2keyA1 PHE 100 HB2 0.04 0.03 -0.01 -0.04 3.15 3.17 2keyA1 PHE 100 HB3 0.08 0.07 0.02 -0.04 3.06 3.19 2keyA1 PHE 100 HD2 0.13 0.00 -0.03 -0.04 7.28 7.35 2keyA1 PHE 100 HE2 0.11 0.05 -0.08 -0.04 7.38 7.42 2keyA1 PHE 100 HZ 0.04 -0.00 -0.11 -0.04 7.32 7.20 2keyA1 LYS 101 H 0.12 0.25 -0.66 -0.55 8.42 7.58 2keyA1 LYS 101 HA 0.06 0.13 0.49 -0.75 4.32 4.24 2keyA1 LYS 101 HB2 0.06 -0.08 0.08 -0.04 1.87 1.89 2keyA1 LYS 101 HB3 0.05 0.14 0.10 -0.04 1.79 2.04 2keyA1 LYS 101 HG2 0.01 0.03 0.07 -0.04 1.46 1.54 2keyA1 LYS 101 HG3 0.04 0.00 0.03 -0.04 1.46 1.49 2keyA1 LYS 101 HD2 0.03 0.05 -0.48 -0.04 1.69 1.25 2keyA1 LYS 101 HD3 0.06 0.02 -0.06 -0.04 1.68 1.66 2keyA1 LYS 101 HE2 0.05 0.01 -0.01 -0.04 2.99 2.99 2keyA1 LYS 101 HE3 0.04 0.00 -0.04 -0.04 2.99 2.95 2keyA1 ASP 102 H 0.06 0.19 -0.09 -0.55 8.40 8.02 2keyA1 ASP 102 HA 0.01 0.29 0.71 -0.75 4.63 4.89 2keyA1 ASP 102 HB2 0.05 -0.02 0.11 -0.04 2.71 2.80 2keyA1 ASP 102 HB3 0.06 -0.00 -0.03 -0.04 2.70 2.68 2keyA1 PHE 103 H 0.15 0.38 0.03 -0.55 8.34 8.35 2keyA1 PHE 103 HA -0.03 0.08 0.39 -0.75 4.62 4.31 2keyA1 PHE 103 HB2 -0.13 -0.11 0.05 -0.04 3.15 2.92 2keyA1 PHE 103 HB3 -0.17 -0.09 -0.05 -0.04 3.06 2.71 2keyA1 PHE 103 HD2 -0.12 -0.04 -0.10 -0.04 7.28 6.98 2keyA1 PHE 103 HE2 0.03 -0.01 -0.07 -0.04 7.38 7.29 2keyA1 PHE 103 HZ 0.00 0.01 -0.05 -0.04 7.32 7.24 2keyA1 GLY 104 H 0.12 0.21 -0.32 -0.55 8.43 7.89 2keyA1 GLY 104 HA2 -0.19 0.13 0.69 -0.51 4.01 4.13 2keyA1 GLY 104 HA3 0.07 0.02 0.27 -0.51 4.01 3.87 2keyA1 LEU 105 H -0.00 0.18 -0.26 -0.55 8.37 7.74 2keyA1 LEU 105 HA -0.05 0.16 0.80 -0.75 4.35 4.51 2keyA1 LEU 105 HB2 -0.08 0.18 0.25 -0.04 1.64 1.95 2keyA1 LEU 105 HB3 -0.11 0.00 -0.02 -0.04 1.64 1.47 2keyA1 LEU 105 HG -0.02 -0.02 -0.02 -0.04 1.64 1.54 2keyA1 LEU 105 HD13 -0.02 0.03 -0.14 -0.04 0.93 0.77 2keyA1 LEU 105 HD23 0.02 -0.07 -0.06 -0.04 0.89 0.74 2keyA1 GLU 106 H -0.04 0.24 -0.04 -0.55 8.60 8.21 2keyA1 GLU 106 HA -0.02 0.10 0.80 -0.75 4.29 4.42 2keyA1 GLU 106 HB2 0.01 0.08 0.03 -0.04 2.09 2.17 2keyA1 GLU 106 HB3 0.04 0.02 0.09 -0.04 1.99 2.09 2keyA1 GLU 106 HG2 0.07 0.03 -0.02 -0.04 2.34 2.38 2keyA1 GLU 106 HG3 0.13 -0.10 -0.22 -0.04 2.34 2.11 2keyA1 HIS 107 H 0.09 0.14 0.11 -0.55 8.41 8.20 2keyA1 HIS 107 HA 0.10 0.11 0.21 -0.75 4.63 4.29 2keyA1 HIS 107 HB2 0.16 -0.07 0.01 -0.04 3.26 3.32 2keyA1 HIS 107 HB3 0.17 0.07 -0.16 -0.04 3.20 3.23 2keyA1 HIS 107 HD2 0.05 0.01 0.01 -0.04 6.97 7.00 2keyA1 HIS 107 HE1 0.00 -0.03 0.00 -0.04 7.75 7.68 2keyA1 HIS 108 H 0.25 0.02 -0.26 -0.55 8.41 7.88 2keyA1 HIS 108 HA 0.09 -0.02 0.29 -0.75 4.63 4.24 2keyA1 HIS 108 HB2 0.06 0.03 -0.19 -0.04 3.26 3.12 2keyA1 HIS 108 HB3 0.09 0.21 0.22 -0.04 3.20 3.68 2keyA1 HIS 108 HD2 0.06 0.00 -0.20 -0.04 6.97 6.79 2keyA1 HIS 108 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.68 2keyA1 HIS 109 H 0.33 0.88 0.11 -0.55 8.41 9.18 2keyA1 HIS 109 HA -0.07 0.14 0.87 -0.75 4.63 4.82 2keyA1 HIS 109 HB2 0.18 0.00 -0.02 -0.04 3.26 3.39 2keyA1 HIS 109 HB3 0.12 0.05 0.17 -0.04 3.20 3.49 2keyA1 HIS 109 HD2 -0.03 0.06 -0.00 -0.04 6.97 6.95 2keyA1 HIS 109 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.70 2keyA1 HIS 110 H -0.45 0.24 -0.19 -0.55 8.41 7.47 2keyA1 HIS 110 HA -0.19 0.16 0.64 -0.75 4.63 4.48 2keyA1 HIS 110 HB2 -0.10 -0.00 0.06 -0.04 3.26 3.18 2keyA1 HIS 110 HB3 -0.11 0.06 -0.09 -0.04 3.20 3.03 2keyA1 HIS 110 HD2 0.04 -0.07 -0.35 -0.04 6.97 6.55 2keyA1 HIS 110 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.68 2keyA1 HIS 111 H -0.45 0.18 -0.10 -0.55 8.41 7.50 2keyA1 HIS 111 HA -0.03 0.05 0.32 -0.75 4.63 4.21 2keyA1 HIS 111 HB2 -0.05 0.00 -0.07 -0.04 3.26 3.10 2keyA1 HIS 111 HB3 -0.04 -0.05 0.29 -0.04 3.20 3.35 2keyA1 HIS 111 HD2 -0.44 0.11 -0.02 -0.04 6.97 6.58 2keyA1 HIS 111 HE1 -0.00 -0.00 -0.01 -0.04 7.75 7.70 2keyA1 HIS 112 H 0.24 0.12 0.20 -0.55 8.41 8.42 2keyA1 HIS 112 HA -0.03 0.08 0.03 -0.75 4.63 3.95 2keyA1 HIS 112 HB2 0.01 -0.02 0.10 -0.04 3.26 3.32 2keyA1 HIS 112 HB3 0.01 0.28 0.40 -0.04 3.20 3.85 2keyA1 HIS 112 HD2 -0.20 0.01 -0.37 -0.04 6.97 6.36 2keyA1 HIS 112 HE1 0.04 -0.00 -0.02 -0.04 7.75 7.72