============================================================================= 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 13.138 -1.540 3.286 -99.200 -91.000 PHE 10 1.000 5.346 0.481 -5.537 -99.200 -91.000 HIS 11 0.900 9.047 -4.750 -4.813 -99.200 -91.000 PHE 13 1.000 8.997 1.131 4.596 -99.200 -91.000 TYR 17 0.840 4.599 -2.356 9.489 -99.200 -91.000 TYR 21 0.840 -1.595 -6.640 8.420 -99.200 -91.000 PHE 30 1.000 3.131 -12.620 3.666 -99.200 -91.000 HIS 32 0.900 -5.754 -13.128 -3.382 -99.200 -91.000 HIS 33 0.900 -1.671 -8.012 1.190 -99.200 -91.000 PHE 40 1.000 1.133 -1.299 -11.645 -99.200 -91.000 TYR 43 0.840 9.511 1.490 -17.029 -99.200 -91.000 PHE 49 1.000 9.315 13.529 3.818 -99.200 -91.000 HIS 50 0.900 8.256 15.643 -1.441 -99.200 -91.000 PHE 56 1.000 1.111 7.089 -5.135 -99.200 -91.000 TYR 60 0.840 -1.279 2.433 -7.210 -99.200 -91.000 TYR 63 0.840 -0.655 4.036 -13.131 -99.200 -91.000 TYR 85 0.840 4.472 2.056 1.799 -99.200 -91.000 TYR 94 0.840 10.736 13.747 8.539 -99.200 -91.000 PHE 100 1.000 -5.816 6.415 7.327 -99.200 -91.000 PHE 103 1.000 -9.373 7.835 -1.137 -99.200 -91.000 HIS 107 0.900 -19.837 18.181 4.370 -99.200 -91.000 HIS 108 0.900 -13.319 23.662 7.648 -99.200 -91.000 HIS 109 0.900 -20.905 24.771 4.598 -99.200 -91.000 HIS 110 0.900 -19.139 29.201 9.482 -99.200 -91.000 HIS 111 0.900 -12.123 28.460 11.891 -99.200 -91.000 HIS 112 0.900 -17.600 26.383 16.533 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2keyA12 MET 1 HA 0.04 0.03 0.22 -0.75 4.52 4.05 2keyA12 MET 1 HB2 0.03 0.00 0.06 -0.04 2.15 2.20 2keyA12 MET 1 HB3 0.02 -0.10 0.10 -0.04 2.03 2.01 2keyA12 MET 1 HG2 0.03 0.01 -0.28 -0.04 2.63 2.34 2keyA12 MET 1 HG3 0.03 0.03 -0.01 -0.04 2.56 2.56 2keyA12 MET 1 HE3 0.02 0.00 -0.03 -0.04 2.10 2.05 2keyA12 ASN 2 H 0.03 0.16 0.03 -0.55 8.53 8.20 2keyA12 ASN 2 HA 0.04 0.13 0.69 -0.75 4.76 4.86 2keyA12 ASN 2 HB2 0.02 -0.03 0.17 -0.04 2.88 2.99 2keyA12 ASN 2 HB3 0.01 0.04 -0.00 -0.04 2.79 2.80 2keyA12 ASN 2 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 2keyA12 ASN 2 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 2keyA12 ASN 3 H 0.08 0.27 0.16 -0.55 8.53 8.49 2keyA12 ASN 3 HA 0.06 0.18 0.76 -0.75 4.76 4.99 2keyA12 ASN 3 HB2 0.21 -0.12 0.06 -0.04 2.88 2.99 2keyA12 ASN 3 HB3 0.10 0.08 0.06 -0.04 2.79 2.99 2keyA12 ASN 3 HD21 0.37 -0.22 -0.13 -0.04 7.03 7.01 2keyA12 ASN 3 HD22 0.31 0.03 0.01 -0.04 7.74 8.05 2keyA12 PRO 4 HA -0.10 0.12 0.25 -0.51 4.44 4.20 2keyA12 PRO 4 HB2 -0.66 -0.20 0.05 -0.04 2.28 1.43 2keyA12 PRO 4 HB3 -0.24 0.08 0.06 -0.04 2.02 1.88 2keyA12 PRO 4 HG2 -0.12 0.03 0.08 -0.04 2.03 1.98 2keyA12 PRO 4 HG3 -0.08 0.10 0.10 -0.04 2.03 2.11 2keyA12 PRO 4 HD2 0.10 0.06 0.19 -0.04 3.68 3.98 2keyA12 PRO 4 HD3 0.01 0.24 0.24 -0.04 3.65 4.10 2keyA12 SER 5 H -0.21 0.08 -0.30 -0.55 8.46 7.49 2keyA12 SER 5 HA 0.24 -0.04 0.25 -0.75 4.49 4.19 2keyA12 SER 5 HB2 0.00 0.24 0.02 -0.04 3.95 4.17 2keyA12 SER 5 HB3 0.09 -0.07 0.17 -0.04 3.93 4.08 2keyA12 ASP 6 H -0.73 -0.01 -0.48 -0.55 8.40 6.64 2keyA12 ASP 6 HA -0.12 0.25 0.64 -0.75 4.63 4.65 2keyA12 ASP 6 HB2 -0.20 0.13 -0.13 -0.04 2.71 2.46 2keyA12 ASP 6 HB3 -0.27 -0.06 -0.06 -0.04 2.70 2.27 2keyA12 PHE 7 H -0.34 0.01 -0.43 -0.55 8.34 7.03 2keyA12 PHE 7 HA -0.06 0.04 0.36 -0.75 4.62 4.20 2keyA12 PHE 7 HB2 0.05 0.07 -0.05 -0.04 3.15 3.18 2keyA12 PHE 7 HB3 -0.07 -0.13 -0.11 -0.04 3.06 2.71 2keyA12 PHE 7 HD2 0.07 0.07 -0.11 -0.04 7.28 7.26 2keyA12 PHE 7 HE2 -0.06 0.06 -0.00 -0.04 7.38 7.34 2keyA12 PHE 7 HZ -0.19 0.08 0.02 -0.04 7.32 7.19 2keyA12 LYS 8 H 0.00 0.10 0.18 -0.55 8.42 8.15 2keyA12 LYS 8 HA -0.00 0.14 0.28 -0.75 4.32 3.98 2keyA12 LYS 8 HB2 -0.09 -0.07 0.06 -0.04 1.87 1.73 2keyA12 LYS 8 HB3 0.01 0.04 0.06 -0.04 1.79 1.86 2keyA12 LYS 8 HG2 -0.00 0.09 0.07 -0.04 1.46 1.57 2keyA12 LYS 8 HG3 -0.01 -0.08 0.16 -0.04 1.46 1.49 2keyA12 LYS 8 HD2 0.08 -0.02 0.01 -0.04 1.69 1.72 2keyA12 LYS 8 HD3 0.04 0.03 0.01 -0.04 1.68 1.72 2keyA12 LYS 8 HE2 0.04 0.02 0.00 -0.04 2.99 3.01 2keyA12 LYS 8 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 2keyA12 SER 9 H -0.18 0.03 -0.15 -0.55 8.46 7.61 2keyA12 SER 9 HA -0.02 0.23 0.46 -0.75 4.49 4.41 2keyA12 SER 9 HB2 -0.28 -0.09 -0.07 -0.04 3.95 3.47 2keyA12 SER 9 HB3 -0.22 0.04 0.26 -0.04 3.93 3.96 2keyA12 PHE 10 H 0.12 0.44 0.25 -0.55 8.34 8.59 2keyA12 PHE 10 HA -0.34 0.11 0.45 -0.75 4.62 4.10 2keyA12 PHE 10 HB2 -0.20 -0.01 0.06 -0.04 3.15 2.95 2keyA12 PHE 10 HB3 -0.10 0.17 0.16 -0.04 3.06 3.25 2keyA12 PHE 10 HD2 0.03 0.11 0.01 -0.04 7.28 7.38 2keyA12 PHE 10 HE2 0.17 0.01 0.02 -0.04 7.38 7.54 2keyA12 PHE 10 HZ 0.26 0.09 -0.04 -0.04 7.32 7.59 2keyA12 HIS 11 H -1.00 0.18 -0.22 -0.55 8.41 6.83 2keyA12 HIS 11 HA -0.14 0.08 0.27 -0.75 4.63 4.09 2keyA12 HIS 11 HB2 -0.16 0.01 -0.14 -0.04 3.26 2.93 2keyA12 HIS 11 HB3 -0.56 0.13 -0.13 -0.04 3.20 2.60 2keyA12 HIS 11 HD2 -0.38 0.03 -0.03 -0.04 6.97 6.54 2keyA12 HIS 11 HE1 -0.05 0.02 -0.07 -0.04 7.75 7.60 2keyA12 ASP 12 H -0.63 0.27 -0.57 -0.55 8.40 6.92 2keyA12 ASP 12 HA -0.22 0.15 0.45 -0.75 4.63 4.25 2keyA12 ASP 12 HB2 -0.49 -0.13 0.14 -0.04 2.71 2.19 2keyA12 ASP 12 HB3 0.06 0.00 0.02 -0.04 2.70 2.75 2keyA12 PHE 13 H -0.22 0.40 -0.01 -0.55 8.34 7.95 2keyA12 PHE 13 HA -1.39 0.04 0.50 -0.75 4.62 3.01 2keyA12 PHE 13 HB2 -0.46 0.02 0.10 -0.04 3.15 2.77 2keyA12 PHE 13 HB3 -0.65 0.10 0.13 -0.04 3.06 2.60 2keyA12 PHE 13 HD2 -0.20 -0.03 -0.13 -0.04 7.28 6.87 2keyA12 PHE 13 HE2 0.02 0.04 0.02 -0.04 7.38 7.42 2keyA12 PHE 13 HZ -0.01 0.06 -0.02 -0.04 7.32 7.30 2keyA12 VAL 14 H -0.21 0.56 -0.13 -0.55 8.24 7.91 2keyA12 VAL 14 HA 0.09 0.02 0.42 -0.75 4.13 3.90 2keyA12 VAL 14 HB -0.04 0.09 0.13 -0.04 2.12 2.25 2keyA12 VAL 14 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 2keyA12 VAL 14 HG23 -0.04 0.08 0.01 -0.04 0.95 0.96 2keyA12 ALA 15 H -0.08 0.44 -0.22 -0.55 8.40 7.99 2keyA12 ALA 15 HA -0.03 0.02 0.29 -0.75 4.34 3.87 2keyA12 ALA 15 HB3 0.01 0.04 0.11 -0.04 1.41 1.54 2keyA12 SER 16 H -0.17 0.32 -0.44 -0.55 8.46 7.62 2keyA12 SER 16 HA 0.01 0.05 0.44 -0.75 4.49 4.24 2keyA12 SER 16 HB2 -0.06 0.03 0.15 -0.04 3.95 4.02 2keyA12 SER 16 HB3 -0.54 0.12 0.18 -0.04 3.93 3.64 2keyA12 TYR 17 H -0.06 0.49 -0.01 -0.55 8.29 8.15 2keyA12 TYR 17 HA -0.04 0.09 0.58 -0.75 4.56 4.44 2keyA12 TYR 17 HB2 -0.14 0.02 0.12 -0.04 3.06 3.02 2keyA12 TYR 17 HB3 0.03 0.04 0.09 -0.04 2.98 3.11 2keyA12 TYR 17 HD2 0.03 -0.00 -0.09 -0.04 7.15 7.05 2keyA12 TYR 17 HE2 0.03 0.03 -0.03 -0.04 6.85 6.84 2keyA12 MET 18 H 0.09 0.69 -0.09 -0.55 8.47 8.61 2keyA12 MET 18 HA 0.17 -0.00 0.35 -0.75 4.52 4.28 2keyA12 MET 18 HB2 0.03 0.12 0.01 -0.04 2.15 2.27 2keyA12 MET 18 HB3 0.07 0.07 0.01 -0.04 2.03 2.14 2keyA12 MET 18 HG2 -0.34 0.02 -0.07 -0.04 2.63 2.19 2keyA12 MET 18 HG3 0.27 -0.04 -0.10 -0.04 2.56 2.65 2keyA12 MET 18 HE3 0.06 0.01 -0.01 -0.04 2.10 2.13 2keyA12 LYS 19 H 0.09 0.37 -0.49 -0.55 8.42 7.83 2keyA12 LYS 19 HA 0.12 0.02 0.44 -0.75 4.32 4.14 2keyA12 LYS 19 HB2 0.03 0.21 0.11 -0.04 1.87 2.18 2keyA12 LYS 19 HB3 0.02 -0.05 0.03 -0.04 1.79 1.75 2keyA12 LYS 19 HG2 0.10 0.38 0.17 -0.04 1.46 2.07 2keyA12 LYS 19 HG3 0.06 -0.06 0.06 -0.04 1.46 1.48 2keyA12 LYS 19 HD2 0.03 -0.03 0.04 -0.04 1.69 1.68 2keyA12 LYS 19 HD3 0.29 -0.04 -0.03 -0.04 1.68 1.85 2keyA12 LYS 19 HE2 0.17 -0.05 -0.02 -0.04 2.99 3.05 2keyA12 LYS 19 HE3 0.15 0.04 -0.01 -0.04 2.99 3.13 2keyA12 THR 20 H -0.07 0.36 -0.33 -0.55 8.28 7.69 2keyA12 THR 20 HA -0.06 0.07 0.49 -0.75 4.39 4.15 2keyA12 THR 20 HB -0.46 0.12 0.10 -0.04 4.32 4.04 2keyA12 THR 20 HG23 -0.07 -0.02 0.04 -0.04 1.22 1.14 2keyA12 TYR 21 H 0.02 0.27 -0.29 -0.55 8.29 7.74 2keyA12 TYR 21 HA -0.07 0.09 0.48 -0.75 4.56 4.31 2keyA12 TYR 21 HB2 -0.14 0.01 0.02 -0.04 3.06 2.91 2keyA12 TYR 21 HB3 0.04 0.07 0.09 -0.04 2.98 3.13 2keyA12 TYR 21 HD2 0.09 0.03 -0.04 -0.04 7.15 7.18 2keyA12 TYR 21 HE2 0.05 -0.01 -0.04 -0.04 6.85 6.82 2keyA12 SER 22 H 0.06 0.32 -0.47 -0.55 8.46 7.81 2keyA12 SER 22 HA 0.06 -0.01 0.30 -0.75 4.49 4.08 2keyA12 SER 22 HB2 -0.34 -0.05 0.10 -0.04 3.95 3.62 2keyA12 SER 22 HB3 -0.01 0.06 0.09 -0.04 3.93 4.04 2keyA12 ARG 23 H -0.09 0.22 -0.75 -0.55 8.46 7.28 2keyA12 ARG 23 HA -0.08 0.04 0.28 -0.75 4.34 3.83 2keyA12 ARG 23 HB2 -0.08 0.03 0.02 -0.04 1.90 1.83 2keyA12 ARG 23 HB3 -0.06 -0.04 0.04 -0.04 1.80 1.70 2keyA12 ARG 23 HG2 -0.05 -0.05 0.04 -0.04 1.67 1.56 2keyA12 ARG 23 HG3 -0.06 0.14 0.03 -0.04 1.67 1.75 2keyA12 ARG 23 HD2 -0.03 -0.03 0.06 -0.04 3.22 3.18 2keyA12 ARG 23 HD3 -0.03 0.07 0.07 -0.04 3.22 3.29 2keyA12 ARG 24 H -0.22 0.32 -0.41 -0.55 8.46 7.60 2keyA12 ARG 24 HA -0.09 0.19 0.82 -0.75 4.34 4.51 2keyA12 ARG 24 HB2 -0.23 0.04 0.06 -0.04 1.90 1.73 2keyA12 ARG 24 HB3 -0.11 -0.05 0.19 -0.04 1.80 1.79 2keyA12 ARG 24 HG2 -0.07 0.07 -0.05 -0.04 1.67 1.59 2keyA12 ARG 24 HG3 -0.09 -0.02 -0.22 -0.04 1.67 1.29 2keyA12 ARG 24 HD2 -0.05 -0.03 0.02 -0.04 3.22 3.12 2keyA12 ARG 24 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 2keyA12 LEU 25 H -0.10 0.70 -0.28 -0.55 8.37 8.15 2keyA12 LEU 25 HA -0.02 0.07 0.92 -0.75 4.35 4.57 2keyA12 LEU 25 HB2 0.01 0.02 0.01 -0.04 1.64 1.64 2keyA12 LEU 25 HB3 0.22 -0.03 -0.07 -0.04 1.64 1.71 2keyA12 LEU 25 HG 0.09 -0.10 -0.06 -0.04 1.64 1.53 2keyA12 LEU 25 HD13 -0.20 0.11 -0.18 -0.04 0.93 0.61 2keyA12 LEU 25 HD23 0.41 -0.01 -0.15 -0.04 0.89 1.10 2keyA12 GLU 26 H 0.01 0.11 0.10 -0.55 8.60 8.28 2keyA12 GLU 26 HA -0.02 0.24 0.69 -0.75 4.29 4.45 2keyA12 GLU 26 HB2 0.02 -0.04 0.12 -0.04 2.09 2.15 2keyA12 GLU 26 HB3 0.02 -0.11 0.11 -0.04 1.99 1.97 2keyA12 GLU 26 HG2 -0.01 0.06 -0.02 -0.04 2.34 2.33 2keyA12 GLU 26 HG3 -0.00 0.02 0.04 -0.04 2.34 2.35 2keyA12 ILE 27 H 0.01 0.21 0.17 -0.55 8.25 8.09 2keyA12 ILE 27 HA 0.10 0.13 0.29 -0.75 4.18 3.95 2keyA12 ILE 27 HB 0.04 -0.03 0.12 -0.04 1.89 1.98 2keyA12 ILE 27 HG12 -0.03 -0.02 0.14 -0.04 1.49 1.54 2keyA12 ILE 27 HG13 -0.01 0.05 0.06 -0.04 1.21 1.26 2keyA12 ILE 27 HG23 0.08 0.02 -0.07 -0.04 0.93 0.92 2keyA12 ILE 27 HD13 -0.11 0.03 0.01 -0.04 0.88 0.77 2keyA12 GLY 28 H 0.07 0.08 -0.18 -0.55 8.43 7.85 2keyA12 GLY 28 HA2 0.11 0.11 0.35 -0.51 4.01 4.06 2keyA12 GLY 28 HA3 0.08 0.07 0.28 -0.51 4.01 3.92 2keyA12 THR 29 H 0.09 0.09 -0.18 -0.55 8.28 7.74 2keyA12 THR 29 HA 0.09 0.10 0.45 -0.75 4.39 4.27 2keyA12 THR 29 HB -0.02 -0.01 0.07 -0.04 4.32 4.32 2keyA12 THR 29 HG23 0.06 0.02 0.03 -0.04 1.22 1.30 2keyA12 PHE 30 H 0.27 0.53 -0.24 -0.55 8.34 8.35 2keyA12 PHE 30 HA 0.25 0.06 0.29 -0.75 4.62 4.47 2keyA12 PHE 30 HB2 0.06 0.10 -0.17 -0.04 3.15 3.10 2keyA12 PHE 30 HB3 0.06 -0.02 0.07 -0.04 3.06 3.13 2keyA12 PHE 30 HD2 0.07 -0.01 -0.11 -0.04 7.28 7.19 2keyA12 PHE 30 HE2 0.03 0.06 -0.17 -0.04 7.38 7.26 2keyA12 PHE 30 HZ 0.01 0.02 -0.12 -0.04 7.32 7.19 2keyA12 ARG 31 H 0.28 0.67 -0.05 -0.55 8.46 8.81 2keyA12 ARG 31 HA -0.08 0.04 0.49 -0.75 4.34 4.03 2keyA12 ARG 31 HB2 0.06 -0.06 0.09 -0.04 1.90 1.95 2keyA12 ARG 31 HB3 0.19 0.02 0.10 -0.04 1.80 2.07 2keyA12 ARG 31 HG2 0.14 0.27 0.12 -0.04 1.67 2.15 2keyA12 ARG 31 HG3 0.08 -0.01 -0.24 -0.04 1.67 1.46 2keyA12 ARG 31 HD2 0.05 -0.03 -0.03 -0.04 3.22 3.17 2keyA12 ARG 31 HD3 0.09 -0.02 -0.04 -0.04 3.22 3.21 2keyA12 HIS 32 H 0.23 0.24 -0.57 -0.55 8.41 7.77 2keyA12 HIS 32 HA 0.05 0.01 0.36 -0.75 4.63 4.30 2keyA12 HIS 32 HB2 0.07 0.31 0.25 -0.04 3.26 3.85 2keyA12 HIS 32 HB3 0.09 0.12 0.10 -0.04 3.20 3.47 2keyA12 HIS 32 HD2 0.04 -0.01 -0.14 -0.04 6.97 6.82 2keyA12 HIS 32 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.71 2keyA12 HIS 33 H 0.34 0.43 -0.41 -0.55 8.41 8.22 2keyA12 HIS 33 HA 0.04 0.13 0.88 -0.75 4.63 4.93 2keyA12 HIS 33 HB2 0.06 -0.06 0.13 -0.04 3.26 3.36 2keyA12 HIS 33 HB3 0.10 0.00 -0.06 -0.04 3.20 3.20 2keyA12 HIS 33 HD2 0.01 0.32 0.11 -0.04 6.97 7.37 2keyA12 HIS 33 HE1 0.09 -0.02 -0.03 -0.04 7.75 7.74 2keyA12 LYS 34 H -0.06 0.39 -0.42 -0.55 8.42 7.78 2keyA12 LYS 34 HA -0.29 0.15 0.75 -0.75 4.32 4.17 2keyA12 LYS 34 HB2 -0.50 0.25 0.08 -0.04 1.87 1.66 2keyA12 LYS 34 HB3 -0.14 0.01 0.26 -0.04 1.79 1.88 2keyA12 LYS 34 HG2 -0.10 -0.04 -0.22 -0.04 1.46 1.06 2keyA12 LYS 34 HG3 -0.24 -0.00 0.00 -0.04 1.46 1.18 2keyA12 LYS 34 HD2 -0.10 0.01 -0.09 -0.04 1.69 1.47 2keyA12 LYS 34 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 2keyA12 LYS 34 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 2keyA12 LYS 34 HE3 0.07 0.01 -0.04 -0.04 2.99 3.00 2keyA12 SER 35 H -0.05 0.43 0.10 -0.55 8.46 8.39 2keyA12 SER 35 HA -0.05 0.09 0.40 -0.75 4.49 4.18 2keyA12 SER 35 HB2 -0.03 0.01 0.02 -0.04 3.95 3.91 2keyA12 SER 35 HB3 -0.03 0.02 0.09 -0.04 3.93 3.97 2keyA12 CYS 36 H -0.01 0.12 -0.39 -0.55 8.50 7.68 2keyA12 CYS 36 HA 0.02 0.11 0.22 -0.75 4.58 4.17 2keyA12 CYS 36 HB2 0.07 -0.05 0.04 -0.04 2.97 2.98 2keyA12 CYS 36 HB3 0.03 0.04 -0.01 -0.04 2.97 2.99 2keyA12 MET 37 H 0.09 0.22 -0.14 -0.55 8.47 8.10 2keyA12 MET 37 HA 0.38 0.09 0.32 -0.75 4.52 4.56 2keyA12 MET 37 HB2 0.18 0.08 0.02 -0.04 2.15 2.39 2keyA12 MET 37 HB3 0.50 -0.06 -0.02 -0.04 2.03 2.41 2keyA12 MET 37 HG2 0.34 0.01 -0.03 -0.04 2.63 2.91 2keyA12 MET 37 HG3 0.41 0.01 -0.02 -0.04 2.56 2.92 2keyA12 MET 37 HE3 0.09 0.05 0.06 -0.04 2.10 2.26 2keyA12 ARG 38 H -0.01 0.15 -0.61 -0.55 8.46 7.43 2keyA12 ARG 38 HA -0.60 -0.02 0.45 -0.75 4.34 3.41 2keyA12 ARG 38 HB2 -0.14 0.16 0.11 -0.04 1.90 1.99 2keyA12 ARG 38 HB3 -0.12 0.06 0.12 -0.04 1.80 1.82 2keyA12 ARG 38 HG2 -0.28 0.03 -0.15 -0.04 1.67 1.24 2keyA12 ARG 38 HG3 -0.66 -0.08 -0.01 -0.04 1.67 0.88 2keyA12 ARG 38 HD2 -0.05 0.02 -0.04 -0.04 3.22 3.10 2keyA12 ARG 38 HD3 -0.08 -0.00 -0.05 -0.04 3.22 3.05 2keyA12 LYS 39 H -0.03 0.78 0.01 -0.55 8.42 8.63 2keyA12 LYS 39 HA -0.05 0.05 0.40 -0.75 4.32 3.96 2keyA12 LYS 39 HB2 -0.02 -0.07 0.10 -0.04 1.87 1.84 2keyA12 LYS 39 HB3 0.03 0.16 0.14 -0.04 1.79 2.08 2keyA12 LYS 39 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 2keyA12 LYS 39 HG3 0.01 -0.05 -0.02 -0.04 1.46 1.36 2keyA12 LYS 39 HD2 0.14 0.05 -0.67 -0.04 1.69 1.17 2keyA12 LYS 39 HD3 0.07 -0.03 -0.12 -0.04 1.68 1.55 2keyA12 LYS 39 HE2 0.06 0.14 -0.00 -0.04 2.99 3.14 2keyA12 LYS 39 HE3 0.07 -0.04 -0.07 -0.04 2.99 2.91 2keyA12 PHE 40 H 0.19 0.25 -0.52 -0.55 8.34 7.71 2keyA12 PHE 40 HA 0.04 0.07 0.29 -0.75 4.62 4.27 2keyA12 PHE 40 HB2 0.11 0.11 0.04 -0.04 3.15 3.38 2keyA12 PHE 40 HB3 0.24 0.01 0.02 -0.04 3.06 3.28 2keyA12 PHE 40 HD2 0.24 0.02 -0.01 -0.04 7.28 7.49 2keyA12 PHE 40 HE2 0.24 -0.00 -0.02 -0.04 7.38 7.55 2keyA12 PHE 40 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 2keyA12 LYS 41 H -0.01 0.32 -0.84 -0.55 8.42 7.34 2keyA12 LYS 41 HA 0.00 0.00 0.61 -0.75 4.32 4.18 2keyA12 LYS 41 HB2 -0.12 -0.06 0.12 -0.04 1.87 1.77 2keyA12 LYS 41 HB3 -0.13 0.13 0.17 -0.04 1.79 1.91 2keyA12 LYS 41 HG2 -0.03 -0.00 -0.25 -0.04 1.46 1.15 2keyA12 LYS 41 HG3 0.02 0.07 0.01 -0.04 1.46 1.52 2keyA12 LYS 41 HD2 0.16 -0.15 -0.05 -0.04 1.69 1.61 2keyA12 LYS 41 HD3 0.02 0.04 -0.03 -0.04 1.68 1.67 2keyA12 LYS 41 HE2 0.05 -0.07 -0.14 -0.04 2.99 2.79 2keyA12 LYS 41 HE3 0.07 -0.05 -0.12 -0.04 2.99 2.85 2keyA12 GLU 42 H -0.24 0.56 0.15 -0.55 8.60 8.52 2keyA12 GLU 42 HA -0.30 0.10 0.54 -0.75 4.29 3.87 2keyA12 GLU 42 HB2 -0.22 -0.07 0.14 -0.04 2.09 1.89 2keyA12 GLU 42 HB3 -0.58 -0.03 0.03 -0.04 1.99 1.36 2keyA12 GLU 42 HG2 -0.34 0.16 0.03 -0.04 2.34 2.16 2keyA12 GLU 42 HG3 -0.20 -0.05 0.04 -0.04 2.34 2.10 2keyA12 TYR 43 H -0.03 0.13 0.01 -0.55 8.29 7.84 2keyA12 TYR 43 HA 0.00 0.22 0.70 -0.75 4.56 4.73 2keyA12 TYR 43 HB2 0.01 -0.02 -0.06 -0.04 3.06 2.95 2keyA12 TYR 43 HB3 0.01 -0.04 0.10 -0.04 2.98 3.02 2keyA12 TYR 43 HD2 0.00 -0.03 -0.02 -0.04 7.15 7.06 2keyA12 TYR 43 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.78 2keyA12 CYS 44 H 0.17 0.14 0.12 -0.55 8.50 8.38 2keyA12 CYS 44 HA 0.08 0.10 0.59 -0.75 4.58 4.60 2keyA12 CYS 44 HB2 0.07 -0.03 0.15 -0.04 2.97 3.12 2keyA12 CYS 44 HB3 0.05 0.06 0.03 -0.04 2.97 3.07 2keyA12 GLU 45 H 0.12 0.24 0.17 -0.55 8.60 8.58 2keyA12 GLU 45 HA 0.06 0.06 0.59 -0.75 4.29 4.25 2keyA12 GLU 45 HB2 0.12 0.12 -0.15 -0.04 2.09 2.14 2keyA12 GLU 45 HB3 0.25 -0.00 0.07 -0.04 1.99 2.27 2keyA12 GLU 45 HG2 0.05 0.02 -0.06 -0.04 2.34 2.31 2keyA12 GLU 45 HG3 0.04 -0.05 -0.30 -0.04 2.34 1.99 2keyA12 GLY 46 H 0.03 0.14 0.09 -0.55 8.43 8.15 2keyA12 GLY 46 HA2 0.06 0.07 0.65 -0.51 4.01 4.27 2keyA12 GLY 46 HA3 0.02 0.08 0.27 -0.51 4.01 3.87 2keyA12 LEU 47 H -0.04 -0.00 0.02 -0.55 8.37 7.80 2keyA12 LEU 47 HA -0.17 -0.08 0.38 -0.75 4.35 3.73 2keyA12 LEU 47 HB2 -0.18 -0.04 -0.21 -0.04 1.64 1.16 2keyA12 LEU 47 HB3 -0.14 0.25 0.16 -0.04 1.64 1.86 2keyA12 LEU 47 HG -0.38 -0.08 -0.07 -0.04 1.64 1.07 2keyA12 LEU 47 HD13 -0.97 0.00 -0.10 -0.04 0.93 -0.18 2keyA12 LEU 47 HD23 -0.32 0.02 -0.24 -0.04 0.89 0.31 2keyA12 GLN 48 H -0.24 0.04 0.09 -0.55 8.47 7.81 2keyA12 GLN 48 HA -0.06 0.27 0.50 -0.75 4.36 4.31 2keyA12 GLN 48 HB2 -0.33 -0.01 0.10 -0.04 2.15 1.87 2keyA12 GLN 48 HB3 -0.33 -0.13 0.15 -0.04 2.02 1.67 2keyA12 GLN 48 HG2 -0.06 0.05 0.02 -0.04 2.40 2.37 2keyA12 GLN 48 HG3 0.02 0.07 0.04 -0.04 2.39 2.48 2keyA12 GLN 48 HE21 -0.08 0.03 0.00 -0.04 6.97 6.88 2keyA12 GLN 48 HE22 -0.04 -0.04 -0.07 -0.04 7.69 7.49 2keyA12 PHE 49 H 0.07 0.21 0.15 -0.55 8.34 8.21 2keyA12 PHE 49 HA -0.08 0.15 0.30 -0.75 4.62 4.23 2keyA12 PHE 49 HB2 0.05 0.04 0.03 -0.04 3.15 3.23 2keyA12 PHE 49 HB3 0.02 0.06 0.11 -0.04 3.06 3.21 2keyA12 PHE 49 HD2 0.06 0.01 -0.05 -0.04 7.28 7.26 2keyA12 PHE 49 HE2 0.07 0.04 0.00 -0.04 7.38 7.45 2keyA12 PHE 49 HZ 0.15 0.04 0.00 -0.04 7.32 7.48 2keyA12 HIS 50 H -0.91 0.05 -0.19 -0.55 8.41 6.82 2keyA12 HIS 50 HA -0.08 0.18 0.34 -0.75 4.63 4.31 2keyA12 HIS 50 HB2 -0.16 0.05 0.08 -0.04 3.26 3.20 2keyA12 HIS 50 HB3 -0.71 0.00 0.05 -0.04 3.20 2.50 2keyA12 HIS 50 HD2 -0.12 0.01 -0.18 -0.04 6.97 6.64 2keyA12 HIS 50 HE1 -0.16 0.02 -0.03 -0.04 7.75 7.54 2keyA12 GLU 51 H -0.48 0.20 -0.55 -0.55 8.60 7.23 2keyA12 GLU 51 HA -0.22 0.15 0.72 -0.75 4.29 4.18 2keyA12 GLU 51 HB2 -0.38 0.12 -0.00 -0.04 2.09 1.79 2keyA12 GLU 51 HB3 -0.32 -0.01 0.06 -0.04 1.99 1.68 2keyA12 GLU 51 HG2 -0.28 0.02 0.02 -0.04 2.34 2.06 2keyA12 GLU 51 HG3 -0.48 0.07 -0.07 -0.04 2.34 1.82 2keyA12 LEU 52 H -0.19 0.28 -0.34 -0.55 8.37 7.58 2keyA12 LEU 52 HA -0.23 0.03 0.62 -0.75 4.35 4.01 2keyA12 LEU 52 HB2 -0.19 0.07 0.07 -0.04 1.64 1.55 2keyA12 LEU 52 HB3 -0.09 0.07 0.25 -0.04 1.64 1.83 2keyA12 LEU 52 HG -0.23 0.00 0.01 -0.04 1.64 1.38 2keyA12 LEU 52 HD13 -0.05 -0.00 -0.14 -0.04 0.93 0.69 2keyA12 LEU 52 HD23 -0.23 -0.00 -0.04 -0.04 0.89 0.58 2keyA12 THR 53 H 0.06 0.26 0.18 -0.55 8.28 8.23 2keyA12 THR 53 HA 0.03 0.29 0.86 -0.75 4.39 4.82 2keyA12 THR 53 HB 0.05 -0.13 0.16 -0.04 4.32 4.36 2keyA12 THR 53 HG23 0.03 0.05 -0.27 -0.04 1.22 0.98 2keyA12 GLU 54 H 0.06 0.25 0.16 -0.55 8.60 8.53 2keyA12 GLU 54 HA 0.16 0.13 0.46 -0.75 4.29 4.29 2keyA12 GLU 54 HB2 0.10 0.05 0.12 -0.04 2.09 2.32 2keyA12 GLU 54 HB3 0.08 -0.00 0.12 -0.04 1.99 2.15 2keyA12 GLU 54 HG2 0.23 -0.08 -0.00 -0.04 2.34 2.45 2keyA12 GLU 54 HG3 0.14 0.11 -0.36 -0.04 2.34 2.19 2keyA12 ASP 55 H 0.09 0.08 -0.22 -0.55 8.40 7.80 2keyA12 ASP 55 HA 0.08 0.12 0.39 -0.75 4.63 4.47 2keyA12 ASP 55 HB2 0.06 0.05 0.08 -0.04 2.71 2.86 2keyA12 ASP 55 HB3 0.08 -0.02 0.07 -0.04 2.70 2.80 2keyA12 PHE 56 H 0.20 0.08 -0.18 -0.55 8.34 7.89 2keyA12 PHE 56 HA 0.01 0.07 0.42 -0.75 4.62 4.37 2keyA12 PHE 56 HB2 -0.04 0.18 0.23 -0.04 3.15 3.47 2keyA12 PHE 56 HB3 -0.04 0.04 0.21 -0.04 3.06 3.23 2keyA12 PHE 56 HD2 -0.09 0.00 -0.06 -0.04 7.28 7.09 2keyA12 PHE 56 HE2 -0.26 0.01 -0.04 -0.04 7.38 7.05 2keyA12 PHE 56 HZ -0.48 0.02 -0.04 -0.04 7.32 6.79 2keyA12 LEU 57 H 0.16 0.45 -0.19 -0.55 8.37 8.24 2keyA12 LEU 57 HA -0.07 0.03 0.37 -0.75 4.35 3.93 2keyA12 LEU 57 HB2 0.12 0.07 0.15 -0.04 1.64 1.95 2keyA12 LEU 57 HB3 -0.18 0.02 -0.05 -0.04 1.64 1.39 2keyA12 LEU 57 HG -0.04 -0.04 -0.14 -0.04 1.64 1.38 2keyA12 LEU 57 HD13 -0.15 0.00 -0.02 -0.04 0.93 0.72 2keyA12 LEU 57 HD23 0.13 0.07 -0.09 -0.04 0.89 0.95 2keyA12 ARG 58 H 0.19 0.59 -0.10 -0.55 8.46 8.59 2keyA12 ARG 58 HA 0.35 0.05 0.41 -0.75 4.34 4.39 2keyA12 ARG 58 HB2 0.07 -0.02 0.09 -0.04 1.90 2.00 2keyA12 ARG 58 HB3 0.22 0.03 0.11 -0.04 1.80 2.12 2keyA12 ARG 58 HG2 0.10 0.11 0.18 -0.04 1.67 2.01 2keyA12 ARG 58 HG3 0.06 -0.01 -0.21 -0.04 1.67 1.46 2keyA12 ARG 58 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.16 2keyA12 ARG 58 HD3 0.05 -0.03 -0.07 -0.04 3.22 3.13 2keyA12 ASP 59 H 0.03 0.47 -0.28 -0.55 8.40 8.07 2keyA12 ASP 59 HA 0.03 0.06 0.59 -0.75 4.63 4.55 2keyA12 ASP 59 HB2 0.02 0.02 0.10 -0.04 2.71 2.80 2keyA12 ASP 59 HB3 -0.06 0.05 0.20 -0.04 2.70 2.85 2keyA12 TYR 60 H -0.15 0.75 -0.00 -0.55 8.29 8.34 2keyA12 TYR 60 HA -0.13 0.01 0.38 -0.75 4.56 4.06 2keyA12 TYR 60 HB2 -1.01 0.08 0.13 -0.04 3.06 2.22 2keyA12 TYR 60 HB3 -0.34 0.07 0.08 -0.04 2.98 2.75 2keyA12 TYR 60 HD2 -0.19 0.01 -0.07 -0.04 7.15 6.86 2keyA12 TYR 60 HE2 0.15 0.01 -0.06 -0.04 6.85 6.90 2keyA12 LEU 61 H 0.05 0.40 -0.37 -0.55 8.37 7.90 2keyA12 LEU 61 HA -0.00 0.01 0.44 -0.75 4.35 4.04 2keyA12 LEU 61 HB2 0.13 0.06 0.09 -0.04 1.64 1.88 2keyA12 LEU 61 HB3 0.10 0.23 0.13 -0.04 1.64 2.06 2keyA12 LEU 61 HG 0.05 0.00 -0.27 -0.04 1.64 1.38 2keyA12 LEU 61 HD13 0.06 -0.03 -0.03 -0.04 0.93 0.89 2keyA12 LEU 61 HD23 0.17 0.01 -0.01 -0.04 0.89 1.01 2keyA12 ILE 62 H 0.03 0.39 -0.20 -0.55 8.25 7.92 2keyA12 ILE 62 HA -0.00 0.04 0.41 -0.75 4.18 3.87 2keyA12 ILE 62 HB 0.04 0.10 0.17 -0.04 1.89 2.16 2keyA12 ILE 62 HG12 0.02 -0.05 0.05 -0.04 1.49 1.47 2keyA12 ILE 62 HG13 0.04 0.25 0.19 -0.04 1.21 1.65 2keyA12 ILE 62 HG23 0.02 -0.01 -0.04 -0.04 0.93 0.86 2keyA12 ILE 62 HD13 0.02 -0.02 0.03 -0.04 0.88 0.87 2keyA12 TYR 63 H 0.07 0.78 -0.03 -0.55 8.29 8.56 2keyA12 TYR 63 HA -0.05 0.01 0.44 -0.75 4.56 4.21 2keyA12 TYR 63 HB2 -0.06 0.07 0.08 -0.04 3.06 3.10 2keyA12 TYR 63 HB3 -0.27 0.07 0.17 -0.04 2.98 2.91 2keyA12 TYR 63 HD2 -0.11 0.01 -0.01 -0.04 7.15 7.00 2keyA12 TYR 63 HE2 0.31 0.02 -0.01 -0.04 6.85 7.13 2keyA12 MET 64 H -0.19 0.65 -0.23 -0.55 8.47 8.16 2keyA12 MET 64 HA -0.37 -0.00 0.46 -0.75 4.52 3.86 2keyA12 MET 64 HB2 -0.54 0.02 0.10 -0.04 2.15 1.70 2keyA12 MET 64 HB3 -0.22 0.12 0.13 -0.04 2.03 2.02 2keyA12 MET 64 HG2 -0.15 0.00 -0.19 -0.04 2.63 2.24 2keyA12 MET 64 HG3 -0.27 -0.05 0.02 -0.04 2.56 2.21 2keyA12 MET 64 HE3 -0.07 -0.01 -0.01 -0.04 2.10 1.97 2keyA12 LYS 65 H -0.10 0.54 -0.15 -0.55 8.42 8.15 2keyA12 LYS 65 HA -0.07 0.41 0.44 -0.75 4.32 4.34 2keyA12 LYS 65 HB2 -0.03 0.19 0.18 -0.04 1.87 2.16 2keyA12 LYS 65 HB3 -0.03 -0.01 0.01 -0.04 1.79 1.72 2keyA12 LYS 65 HG2 -0.03 0.06 0.08 -0.04 1.46 1.53 2keyA12 LYS 65 HG3 -0.01 -0.11 -0.01 -0.04 1.46 1.28 2keyA12 LYS 65 HD2 -0.02 -0.03 -0.07 -0.04 1.69 1.53 2keyA12 LYS 65 HD3 -0.03 0.10 -0.03 -0.04 1.68 1.67 2keyA12 LYS 65 HE2 -0.02 -0.13 -0.02 -0.04 2.99 2.78 2keyA12 LYS 65 HE3 -0.01 -0.07 0.01 -0.04 2.99 2.88 2keyA12 LYS 66 H -0.08 0.64 -0.18 -0.55 8.42 8.24 2keyA12 LYS 66 HA -0.05 0.10 0.56 -0.75 4.32 4.17 2keyA12 LYS 66 HB2 -0.02 -0.04 0.08 -0.04 1.87 1.84 2keyA12 LYS 66 HB3 -0.05 0.01 0.20 -0.04 1.79 1.91 2keyA12 LYS 66 HG2 -0.04 0.03 -0.24 -0.04 1.46 1.16 2keyA12 LYS 66 HG3 -0.02 -0.02 -0.01 -0.04 1.46 1.37 2keyA12 LYS 66 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.62 2keyA12 LYS 66 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.62 2keyA12 LYS 66 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2keyA12 LYS 66 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 2keyA12 THR 67 H -0.20 0.52 0.18 -0.55 8.28 8.23 2keyA12 THR 67 HA -0.11 0.05 0.37 -0.75 4.39 3.95 2keyA12 THR 67 HB -0.53 0.12 0.17 -0.04 4.32 4.03 2keyA12 THR 67 HG23 -0.12 -0.01 -0.03 -0.04 1.22 1.02 2keyA12 LEU 68 H -0.21 0.22 -0.10 -0.55 8.37 7.75 2keyA12 LEU 68 HA -0.10 0.16 0.72 -0.75 4.35 4.38 2keyA12 LEU 68 HB2 -0.25 0.15 0.21 -0.04 1.64 1.71 2keyA12 LEU 68 HB3 -0.18 -0.07 0.12 -0.04 1.64 1.47 2keyA12 LEU 68 HG -0.34 -0.03 -0.06 -0.04 1.64 1.17 2keyA12 LEU 68 HD13 -0.87 -0.02 -0.01 -0.04 0.93 -0.02 2keyA12 LEU 68 HD23 -0.04 0.03 -0.04 -0.04 0.89 0.79 2keyA12 CYS 69 H -0.10 0.08 -0.63 -0.55 8.50 7.30 2keyA12 CYS 69 HA -0.05 0.29 0.31 -0.75 4.58 4.37 2keyA12 CYS 69 HB2 -0.04 0.15 -0.06 -0.04 2.97 2.97 2keyA12 CYS 69 HB3 -0.03 -0.11 0.15 -0.04 2.97 2.94 2keyA12 ASN 70 H -0.10 0.25 -0.53 -0.55 8.53 7.61 2keyA12 ASN 70 HA -0.04 0.07 0.53 -0.75 4.76 4.56 2keyA12 ASN 70 HB2 -0.10 0.01 -0.09 -0.04 2.88 2.66 2keyA12 ASN 70 HB3 -0.05 -0.12 -0.03 -0.04 2.79 2.55 2keyA12 ASN 70 HD21 -0.04 0.03 -0.01 -0.04 7.03 6.98 2keyA12 ASN 70 HD22 -0.03 -0.13 0.04 -0.04 7.74 7.58 2keyA12 ALA 71 H -0.02 0.06 0.18 -0.55 8.40 8.07 2keyA12 ALA 71 HA -0.02 0.27 0.58 -0.75 4.34 4.42 2keyA12 ALA 71 HB3 -0.01 0.00 0.15 -0.04 1.41 1.51 2keyA12 ASP 72 H 0.00 0.24 0.16 -0.55 8.40 8.25 2keyA12 ASP 72 HA 0.02 0.10 0.34 -0.75 4.63 4.34 2keyA12 ASP 72 HB2 0.02 -0.00 0.10 -0.04 2.71 2.78 2keyA12 ASP 72 HB3 0.04 0.05 0.03 -0.04 2.70 2.77 2keyA12 SER 73 H 0.01 0.08 -0.23 -0.55 8.46 7.77 2keyA12 SER 73 HA 0.01 0.11 0.32 -0.75 4.49 4.17 2keyA12 SER 73 HB2 0.00 0.08 -0.02 -0.04 3.95 3.97 2keyA12 SER 73 HB3 0.00 0.05 0.08 -0.04 3.93 4.02 2keyA12 THR 74 H 0.00 0.09 -0.22 -0.55 8.28 7.60 2keyA12 THR 74 HA 0.02 0.11 0.49 -0.75 4.39 4.25 2keyA12 THR 74 HB -0.02 0.08 0.05 -0.04 4.32 4.39 2keyA12 THR 74 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 2keyA12 ALA 75 H -0.01 0.56 -0.15 -0.55 8.40 8.26 2keyA12 ALA 75 HA -0.00 0.01 0.24 -0.75 4.34 3.84 2keyA12 ALA 75 HB3 -0.00 0.03 0.00 -0.04 1.41 1.40 2keyA12 GLN 76 H 0.02 0.76 -0.20 -0.55 8.47 8.50 2keyA12 GLN 76 HA -0.01 -0.01 0.40 -0.75 4.36 3.98 2keyA12 GLN 76 HB2 0.01 0.17 0.11 -0.04 2.15 2.40 2keyA12 GLN 76 HB3 -0.00 -0.03 -0.00 -0.04 2.02 1.94 2keyA12 GLN 76 HG2 0.04 0.08 0.05 -0.04 2.40 2.54 2keyA12 GLN 76 HG3 0.04 -0.02 -0.03 -0.04 2.39 2.33 2keyA12 GLN 76 HE21 0.16 -0.02 -0.02 -0.04 6.97 7.05 2keyA12 GLN 76 HE22 0.22 0.00 -0.03 -0.04 7.69 7.84 2keyA12 ARG 77 H 0.01 0.38 -0.35 -0.55 8.46 7.95 2keyA12 ARG 77 HA -0.00 0.05 0.48 -0.75 4.34 4.11 2keyA12 ARG 77 HB2 0.03 0.19 0.18 -0.04 1.90 2.26 2keyA12 ARG 77 HB3 0.01 -0.04 0.05 -0.04 1.80 1.78 2keyA12 ARG 77 HG2 -0.02 -0.04 0.04 -0.04 1.67 1.60 2keyA12 ARG 77 HG3 0.00 0.20 0.15 -0.04 1.67 1.98 2keyA12 ARG 77 HD2 0.02 -0.04 0.06 -0.04 3.22 3.22 2keyA12 ARG 77 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.16 2keyA12 ASN 78 H 0.05 0.43 -0.12 -0.55 8.53 8.35 2keyA12 ASN 78 HA 0.13 0.07 0.54 -0.75 4.76 4.74 2keyA12 ASN 78 HB2 0.11 0.13 0.15 -0.04 2.88 3.24 2keyA12 ASN 78 HB3 0.20 -0.05 -0.00 -0.04 2.79 2.90 2keyA12 ASN 78 HD21 0.12 -0.05 -0.01 -0.04 7.03 7.05 2keyA12 ASN 78 HD22 0.05 0.01 -0.04 -0.04 7.74 7.72 2keyA12 LEU 79 H 0.05 0.76 0.00 -0.55 8.37 8.64 2keyA12 LEU 79 HA 0.00 -0.01 0.43 -0.75 4.35 4.02 2keyA12 LEU 79 HB2 -0.06 0.10 0.12 -0.04 1.64 1.75 2keyA12 LEU 79 HB3 -0.12 -0.07 0.02 -0.04 1.64 1.42 2keyA12 LEU 79 HG 0.07 0.20 0.02 -0.04 1.64 1.90 2keyA12 LEU 79 HD13 -0.08 -0.02 -0.08 -0.04 0.93 0.71 2keyA12 LEU 79 HD23 0.06 -0.03 -0.02 -0.04 0.89 0.85 2keyA12 SER 80 H -0.01 0.54 -0.34 -0.55 8.46 8.10 2keyA12 SER 80 HA -0.09 -0.02 0.45 -0.75 4.49 4.07 2keyA12 SER 80 HB2 -0.05 0.15 0.16 -0.04 3.95 4.17 2keyA12 SER 80 HB3 -0.01 0.15 0.15 -0.04 3.93 4.18 2keyA12 THR 81 H 0.07 0.40 -0.37 -0.55 8.28 7.83 2keyA12 THR 81 HA 0.11 0.05 0.46 -0.75 4.39 4.26 2keyA12 THR 81 HB 0.17 0.13 0.19 -0.04 4.32 4.76 2keyA12 THR 81 HG23 0.11 -0.01 0.01 -0.04 1.22 1.30 2keyA12 ILE 82 H 0.08 0.42 -0.20 -0.55 8.25 7.99 2keyA12 ILE 82 HA 0.36 0.02 0.49 -0.75 4.18 4.29 2keyA12 ILE 82 HB -0.01 0.14 0.21 -0.04 1.89 2.19 2keyA12 ILE 82 HG12 0.15 -0.05 0.00 -0.04 1.49 1.55 2keyA12 ILE 82 HG13 0.08 0.23 0.05 -0.04 1.21 1.52 2keyA12 ILE 82 HG23 0.00 -0.03 -0.11 -0.04 0.93 0.75 2keyA12 ILE 82 HD13 -0.25 -0.02 -0.06 -0.04 0.88 0.51 2keyA12 LYS 83 H -0.05 0.76 -0.02 -0.55 8.42 8.55 2keyA12 LYS 83 HA -0.12 -0.06 0.37 -0.75 4.32 3.75 2keyA12 LYS 83 HB2 -0.09 -0.08 0.07 -0.04 1.87 1.73 2keyA12 LYS 83 HB3 -0.08 -0.01 0.09 -0.04 1.79 1.75 2keyA12 LYS 83 HG2 -0.20 -0.06 0.02 -0.04 1.46 1.18 2keyA12 LYS 83 HG3 -0.11 0.31 0.21 -0.04 1.46 1.83 2keyA12 LYS 83 HD2 -0.16 0.04 -0.36 -0.04 1.69 1.17 2keyA12 LYS 83 HD3 -0.41 -0.09 -0.08 -0.04 1.68 1.06 2keyA12 LYS 83 HE2 -0.24 -0.05 -0.00 -0.04 2.99 2.66 2keyA12 LYS 83 HE3 -0.14 0.11 0.03 -0.04 2.99 2.95 2keyA12 ILE 84 H -0.04 0.40 -0.53 -0.55 8.25 7.53 2keyA12 ILE 84 HA -0.04 0.03 0.46 -0.75 4.18 3.88 2keyA12 ILE 84 HB 0.06 0.24 0.18 -0.04 1.89 2.33 2keyA12 ILE 84 HG12 -0.09 0.49 0.16 -0.04 1.49 2.01 2keyA12 ILE 84 HG13 -0.25 -0.04 0.02 -0.04 1.21 0.90 2keyA12 ILE 84 HG23 0.08 -0.02 -0.14 -0.04 0.93 0.80 2keyA12 ILE 84 HD13 -0.28 -0.03 -0.01 -0.04 0.88 0.52 2keyA12 TYR 85 H 0.16 0.42 -0.06 -0.55 8.29 8.26 2keyA12 TYR 85 HA -0.09 0.09 0.39 -0.75 4.56 4.19 2keyA12 TYR 85 HB2 0.40 -0.01 -0.01 -0.04 3.06 3.39 2keyA12 TYR 85 HB3 0.14 0.05 0.12 -0.04 2.98 3.25 2keyA12 TYR 85 HD2 -0.31 0.04 -0.01 -0.04 7.15 6.83 2keyA12 TYR 85 HE2 -0.20 -0.03 0.00 -0.04 6.85 6.59 2keyA12 VAL 86 H -0.65 0.60 -0.08 -0.55 8.24 7.56 2keyA12 VAL 86 HA -0.46 0.04 0.52 -0.75 4.13 3.48 2keyA12 VAL 86 HB -0.27 0.03 0.10 -0.04 2.12 1.94 2keyA12 VAL 86 HG13 -0.15 -0.02 -0.05 -0.04 0.97 0.71 2keyA12 VAL 86 HG23 -0.78 0.05 -0.01 -0.04 0.95 0.17 2keyA12 SER 87 H -0.13 0.66 -0.22 -0.55 8.46 8.22 2keyA12 SER 87 HA 0.00 -0.04 0.40 -0.75 4.49 4.10 2keyA12 SER 87 HB2 -0.03 0.28 0.29 -0.04 3.95 4.44 2keyA12 SER 87 HB3 0.03 -0.04 0.02 -0.04 3.93 3.89 2keyA12 ALA 88 H -0.18 0.36 -0.41 -0.55 8.40 7.62 2keyA12 ALA 88 HA -0.15 0.07 0.53 -0.75 4.34 4.04 2keyA12 ALA 88 HB3 -0.69 0.07 0.11 -0.04 1.41 0.86 2keyA12 ALA 89 H -0.09 0.36 -0.31 -0.55 8.40 7.81 2keyA12 ALA 89 HA 0.02 0.12 0.52 -0.75 4.34 4.24 2keyA12 ALA 89 HB3 -0.06 0.01 0.17 -0.04 1.41 1.49 2keyA12 ILE 90 H -0.05 0.31 -0.27 -0.55 8.25 7.69 2keyA12 ILE 90 HA -0.03 0.12 0.66 -0.75 4.18 4.18 2keyA12 ILE 90 HB -0.00 0.10 0.05 -0.04 1.89 2.01 2keyA12 ILE 90 HG12 -0.04 -0.03 -0.16 -0.04 1.49 1.21 2keyA12 ILE 90 HG13 -0.05 0.34 -0.02 -0.04 1.21 1.43 2keyA12 ILE 90 HG23 -0.03 -0.00 -0.20 -0.04 0.93 0.66 2keyA12 ILE 90 HD13 -0.01 -0.05 -0.13 -0.04 0.88 0.65 2keyA12 LYS 91 H -0.01 0.29 -0.29 -0.55 8.42 7.85 2keyA12 LYS 91 HA 0.02 0.01 0.35 -0.75 4.32 3.94 2keyA12 LYS 91 HB2 0.01 0.08 0.26 -0.04 1.87 2.18 2keyA12 LYS 91 HB3 0.04 0.02 -0.02 -0.04 1.79 1.78 2keyA12 LYS 91 HG2 0.04 -0.03 0.03 -0.04 1.46 1.46 2keyA12 LYS 91 HG3 0.07 -0.04 0.00 -0.04 1.46 1.45 2keyA12 LYS 91 HD2 0.05 0.01 -0.02 -0.04 1.69 1.69 2keyA12 LYS 91 HD3 0.04 0.02 0.07 -0.04 1.68 1.76 2keyA12 LYS 91 HE2 0.05 -0.02 -0.00 -0.04 2.99 2.97 2keyA12 LYS 91 HE3 0.07 -0.01 -0.01 -0.04 2.99 3.00 2keyA12 LYS 92 H 0.01 0.33 -0.29 -0.55 8.42 7.92 2keyA12 LYS 92 HA 0.01 0.09 0.17 -0.75 4.32 3.84 2keyA12 LYS 92 HB2 0.03 0.15 -0.04 -0.04 1.87 1.96 2keyA12 LYS 92 HB3 0.04 -0.03 0.12 -0.04 1.79 1.87 2keyA12 LYS 92 HG2 0.03 0.00 0.05 -0.04 1.46 1.50 2keyA12 LYS 92 HG3 0.02 0.01 0.07 -0.04 1.46 1.51 2keyA12 LYS 92 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 2keyA12 LYS 92 HD3 0.03 -0.02 0.04 -0.04 1.68 1.70 2keyA12 LYS 92 HE2 0.02 0.00 0.02 -0.04 2.99 3.00 2keyA12 LYS 92 HE3 0.02 -0.00 0.02 -0.04 2.99 2.98 2keyA12 GLY 93 H 0.01 0.26 -0.17 -0.55 8.43 7.98 2keyA12 GLY 93 HA2 0.06 0.21 0.89 -0.51 4.01 4.66 2keyA12 GLY 93 HA3 0.05 -0.11 0.55 -0.51 4.01 3.99 2keyA12 TYR 94 H 0.02 0.17 0.37 -0.55 8.29 8.31 2keyA12 TYR 94 HA -0.14 0.17 0.65 -0.75 4.56 4.48 2keyA12 TYR 94 HB2 -0.19 0.08 -0.34 -0.04 3.06 2.57 2keyA12 TYR 94 HB3 -0.38 -0.11 -0.05 -0.04 2.98 2.40 2keyA12 TYR 94 HD2 -0.84 0.04 0.03 -0.04 7.15 6.34 2keyA12 TYR 94 HE2 -0.31 -0.02 0.02 -0.04 6.85 6.49 2keyA12 MET 95 H -0.02 -0.02 0.19 -0.55 8.47 8.07 2keyA12 MET 95 HA -0.01 -0.05 0.44 -0.75 4.52 4.14 2keyA12 MET 95 HB2 -0.04 0.04 -0.15 -0.04 2.15 1.97 2keyA12 MET 95 HB3 -0.03 0.10 -0.04 -0.04 2.03 2.02 2keyA12 MET 95 HG2 -0.00 -0.09 0.03 -0.04 2.63 2.53 2keyA12 MET 95 HG3 -0.05 0.07 -0.01 -0.04 2.56 2.53 2keyA12 MET 95 HE3 -0.01 0.07 0.12 -0.04 2.10 2.24 2keyA12 GLU 96 H -0.04 0.03 0.23 -0.55 8.60 8.27 2keyA12 GLU 96 HA -0.11 0.21 0.65 -0.75 4.29 4.28 2keyA12 GLU 96 HB2 -0.04 -0.10 0.17 -0.04 2.09 2.08 2keyA12 GLU 96 HB3 -0.07 0.00 0.05 -0.04 1.99 1.93 2keyA12 GLU 96 HG2 -0.15 0.05 0.09 -0.04 2.34 2.29 2keyA12 GLU 96 HG3 -0.06 -0.05 0.05 -0.04 2.34 2.24 2keyA12 ASN 97 H -0.04 0.07 0.15 -0.55 8.53 8.16 2keyA12 ASN 97 HA -0.08 0.25 0.82 -0.75 4.76 4.99 2keyA12 ASN 97 HB2 -0.08 -0.01 0.09 -0.04 2.88 2.84 2keyA12 ASN 97 HB3 -0.05 0.06 -0.13 -0.04 2.79 2.63 2keyA12 ASN 97 HD21 -0.04 0.03 -0.05 -0.04 7.03 6.92 2keyA12 ASN 97 HD22 -0.02 -0.06 -0.07 -0.04 7.74 7.55 2keyA12 ASP 98 H -0.18 0.16 0.14 -0.55 8.40 7.97 2keyA12 ASP 98 HA -0.13 0.28 0.85 -0.75 4.63 4.87 2keyA12 ASP 98 HB2 -0.90 -0.11 0.05 -0.04 2.71 1.71 2keyA12 ASP 98 HB3 -0.25 0.14 0.02 -0.04 2.70 2.58 2keyA12 PRO 99 HA -0.01 0.06 0.34 -0.51 4.44 4.31 2keyA12 PRO 99 HB2 0.05 0.02 -0.21 -0.04 2.28 2.09 2keyA12 PRO 99 HB3 0.02 0.08 -0.20 -0.04 2.02 1.87 2keyA12 PRO 99 HG2 0.09 0.03 -0.03 -0.04 2.03 2.08 2keyA12 PRO 99 HG3 -0.01 0.11 -0.05 -0.04 2.03 2.04 2keyA12 PRO 99 HD2 0.03 0.10 0.18 -0.04 3.68 3.95 2keyA12 PRO 99 HD3 -0.05 0.31 0.19 -0.04 3.65 4.06 2keyA12 PHE 100 H -0.22 0.17 -0.23 -0.55 8.34 7.51 2keyA12 PHE 100 HA 0.04 0.15 0.51 -0.75 4.62 4.57 2keyA12 PHE 100 HB2 -0.02 0.09 0.06 -0.04 3.15 3.24 2keyA12 PHE 100 HB3 -0.09 0.01 0.02 -0.04 3.06 2.95 2keyA12 PHE 100 HD2 -0.02 0.00 -0.13 -0.04 7.28 7.09 2keyA12 PHE 100 HE2 -0.02 0.05 -0.04 -0.04 7.38 7.33 2keyA12 PHE 100 HZ -0.01 0.07 -0.04 -0.04 7.32 7.30 2keyA12 LYS 101 H -0.47 0.10 -0.39 -0.55 8.42 7.11 2keyA12 LYS 101 HA -0.03 0.19 0.54 -0.75 4.32 4.27 2keyA12 LYS 101 HB2 -0.38 -0.02 0.06 -0.04 1.87 1.48 2keyA12 LYS 101 HB3 -0.20 0.12 0.06 -0.04 1.79 1.74 2keyA12 LYS 101 HG2 -0.04 0.04 0.04 -0.04 1.46 1.45 2keyA12 LYS 101 HG3 -0.10 0.02 0.01 -0.04 1.46 1.34 2keyA12 LYS 101 HD2 -0.03 -0.02 -0.53 -0.04 1.69 1.07 2keyA12 LYS 101 HD3 -0.03 0.02 -0.09 -0.04 1.68 1.54 2keyA12 LYS 101 HE2 -0.07 0.02 -0.02 -0.04 2.99 2.88 2keyA12 LYS 101 HE3 -0.10 0.04 -0.04 -0.04 2.99 2.85 2keyA12 ASP 102 H -0.01 0.16 -0.35 -0.55 8.40 7.65 2keyA12 ASP 102 HA 0.03 0.15 0.53 -0.75 4.63 4.59 2keyA12 ASP 102 HB2 0.03 0.03 0.10 -0.04 2.71 2.83 2keyA12 ASP 102 HB3 0.05 -0.05 0.11 -0.04 2.70 2.78 2keyA12 PHE 103 H 0.22 0.15 -0.74 -0.55 8.34 7.41 2keyA12 PHE 103 HA 0.04 0.05 0.33 -0.75 4.62 4.28 2keyA12 PHE 103 HB2 0.09 0.03 0.17 -0.04 3.15 3.40 2keyA12 PHE 103 HB3 0.09 0.15 0.21 -0.04 3.06 3.46 2keyA12 PHE 103 HD2 0.05 0.02 0.03 -0.04 7.28 7.34 2keyA12 PHE 103 HE2 0.03 -0.03 -0.13 -0.04 7.38 7.21 2keyA12 PHE 103 HZ 0.02 -0.00 -0.07 -0.04 7.32 7.23 2keyA12 GLY 104 H -0.03 0.67 0.36 -0.55 8.43 8.89 2keyA12 GLY 104 HA2 -0.07 0.04 0.35 -0.51 4.01 3.82 2keyA12 GLY 104 HA3 -0.19 0.06 0.29 -0.51 4.01 3.66 2keyA12 LEU 105 H 0.05 0.03 -0.87 -0.55 8.37 7.04 2keyA12 LEU 105 HA 0.04 0.19 0.65 -0.75 4.35 4.48 2keyA12 LEU 105 HB2 0.10 0.11 -0.09 -0.04 1.64 1.71 2keyA12 LEU 105 HB3 0.08 -0.05 0.10 -0.04 1.64 1.73 2keyA12 LEU 105 HG 0.15 0.22 -0.16 -0.04 1.64 1.81 2keyA12 LEU 105 HD13 0.16 0.01 0.01 -0.04 0.93 1.07 2keyA12 LEU 105 HD23 0.07 0.00 -0.08 -0.04 0.89 0.84 2keyA12 GLU 106 H 0.05 0.01 -0.30 -0.55 8.60 7.81 2keyA12 GLU 106 HA 0.08 0.15 0.77 -0.75 4.29 4.54 2keyA12 GLU 106 HB2 0.04 0.06 0.04 -0.04 2.09 2.19 2keyA12 GLU 106 HB3 0.05 -0.00 0.10 -0.04 1.99 2.10 2keyA12 GLU 106 HG2 0.08 -0.03 0.03 -0.04 2.34 2.39 2keyA12 GLU 106 HG3 0.03 0.02 -0.00 -0.04 2.34 2.35 2keyA12 HIS 107 H 0.15 0.20 0.02 -0.55 8.41 8.23 2keyA12 HIS 107 HA 0.05 0.20 0.65 -0.75 4.63 4.77 2keyA12 HIS 107 HB2 0.03 0.08 -0.20 -0.04 3.26 3.12 2keyA12 HIS 107 HB3 0.04 0.00 0.10 -0.04 3.20 3.30 2keyA12 HIS 107 HD2 0.01 0.04 -0.01 -0.04 6.97 6.97 2keyA12 HIS 107 HE1 -0.07 -0.00 0.01 -0.04 7.75 7.64 2keyA12 HIS 108 H 0.13 0.12 -0.17 -0.55 8.41 7.94 2keyA12 HIS 108 HA 0.01 0.12 0.54 -0.75 4.63 4.54 2keyA12 HIS 108 HB2 0.02 0.01 0.04 -0.04 3.26 3.29 2keyA12 HIS 108 HB3 0.01 -0.02 0.11 -0.04 3.20 3.26 2keyA12 HIS 108 HD2 0.02 0.05 -0.10 -0.04 6.97 6.89 2keyA12 HIS 108 HE1 0.03 -0.03 -0.11 -0.04 7.75 7.59 2keyA12 HIS 109 H -0.09 0.33 0.22 -0.55 8.41 8.31 2keyA12 HIS 109 HA -0.25 0.08 0.87 -0.75 4.63 4.58 2keyA12 HIS 109 HB2 -0.38 0.00 -0.05 -0.04 3.26 2.80 2keyA12 HIS 109 HB3 -0.18 0.04 0.17 -0.04 3.20 3.19 2keyA12 HIS 109 HD2 -0.04 0.01 -0.06 -0.04 6.97 6.84 2keyA12 HIS 109 HE1 -0.03 -0.01 -0.03 -0.04 7.75 7.64 2keyA12 HIS 110 H -0.42 0.12 0.01 -0.55 8.41 7.58 2keyA12 HIS 110 HA -0.26 -0.06 0.37 -0.75 4.63 3.93 2keyA12 HIS 110 HB2 -0.48 -0.05 -0.11 -0.04 3.26 2.59 2keyA12 HIS 110 HB3 -0.24 0.26 0.12 -0.04 3.20 3.30 2keyA12 HIS 110 HD2 -0.09 -0.05 0.02 -0.04 6.97 6.80 2keyA12 HIS 110 HE1 0.00 -0.06 -0.03 -0.04 7.75 7.61 2keyA12 HIS 111 H -0.23 0.07 0.07 -0.55 8.41 7.78 2keyA12 HIS 111 HA 0.15 0.06 0.51 -0.75 4.63 4.60 2keyA12 HIS 111 HB2 0.07 0.01 0.07 -0.04 3.26 3.37 2keyA12 HIS 111 HB3 -0.16 -0.01 0.13 -0.04 3.20 3.12 2keyA12 HIS 111 HD2 -0.10 -0.03 -0.14 -0.04 6.97 6.65 2keyA12 HIS 111 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.67 2keyA12 HIS 112 H -0.20 0.15 0.09 -0.55 8.41 7.90 2keyA12 HIS 112 HA -0.15 0.19 0.43 -0.75 4.63 4.34 2keyA12 HIS 112 HB2 -0.05 0.09 0.05 -0.04 3.26 3.31 2keyA12 HIS 112 HB3 -0.15 -0.02 0.10 -0.04 3.20 3.08 2keyA12 HIS 112 HD2 0.02 0.02 0.02 -0.04 6.97 6.99 2keyA12 HIS 112 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.69