============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 6 0.840 12.177 -3.349 1.288 -99.200 -91.000 HIS 12 0.900 10.575 3.601 -2.123 -99.200 -91.000 PHE 13 1.000 10.103 -0.727 5.867 -99.200 -91.000 HIS 32 0.900 3.547 9.582 11.609 -99.200 -91.000 TYR 46 0.840 -12.212 -3.319 3.975 -99.200 -91.000 TYR 55 0.840 -10.679 0.611 7.989 -99.200 -91.000 TYR 65 0.840 -8.640 8.410 0.142 -99.200 -91.000 PHE 76 1.000 -5.349 -0.584 -0.924 -99.200 -91.000 HIS 84 0.900 10.535 -16.004 -4.040 -99.200 -91.000 TYR 85 0.840 10.169 -8.196 -4.077 -99.200 -91.000 TYR 88 0.840 -0.984 -5.652 -0.659 -99.200 -91.000 HIS 93 0.900 -9.138 2.949 -7.804 -99.200 -91.000 TRP 98 1.040 -5.578 2.808 -12.232 -99.200 -91.000 TRP6 98 1.020 -5.987 4.913 -11.318 -99.200 -91.000 PHE 99 1.000 -0.579 -4.796 -10.270 -99.200 -91.000 HIS 115 0.900 2.253 0.018 -15.640 -99.200 -91.000 TYR 116 0.840 3.476 -9.287 -12.529 -99.200 -91.000 PHE 123 1.000 4.446 -1.730 -2.568 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dzcA12 ALA 24 HA 0.02 -0.09 0.11 -0.75 4.34 3.62 1dzcA12 ALA 24 HB3 0.01 -0.02 0.02 -0.04 1.41 1.38 1dzcA12 ALA 25 H 0.02 0.64 0.03 -0.55 8.40 8.55 1dzcA12 ALA 25 HA 0.02 0.04 0.47 -0.75 4.34 4.11 1dzcA12 ALA 25 HB3 0.02 0.00 -0.10 -0.04 1.41 1.29 1dzcA12 ALA 26 H 0.03 0.50 0.34 -0.55 8.40 8.72 1dzcA12 ALA 26 HA 0.06 -0.12 0.73 -0.75 4.34 4.26 1dzcA12 ALA 26 HB3 0.04 0.05 -0.03 -0.04 1.41 1.43 1dzcA12 LEU 27 H 0.11 0.25 0.01 -0.55 8.37 8.18 1dzcA12 LEU 27 HA 0.17 0.05 0.79 -0.75 4.35 4.61 1dzcA12 LEU 27 HB2 0.21 0.26 0.16 -0.04 1.64 2.23 1dzcA12 LEU 27 HB3 0.51 -0.04 0.01 -0.04 1.64 2.08 1dzcA12 LEU 27 HG 0.13 0.02 -0.20 -0.04 1.64 1.55 1dzcA12 LEU 27 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.95 1dzcA12 LEU 27 HD23 0.34 -0.00 0.11 -0.04 0.89 1.30 1dzcA12 LEU 28 H 0.17 0.17 0.10 -0.55 8.37 8.27 1dzcA12 LEU 28 HA 0.09 0.21 0.87 -0.75 4.35 4.78 1dzcA12 LEU 28 HB2 0.08 -0.07 0.08 -0.04 1.64 1.68 1dzcA12 LEU 28 HB3 0.17 0.04 -0.12 -0.04 1.64 1.69 1dzcA12 LEU 28 HG 0.08 -0.02 -0.25 -0.04 1.64 1.40 1dzcA12 LEU 28 HD13 -0.13 -0.01 -0.16 -0.04 0.93 0.59 1dzcA12 LEU 28 HD23 0.23 0.03 -0.17 -0.04 0.89 0.94 1dzcA12 TYR 29 H -0.01 0.68 0.24 -0.55 8.29 8.65 1dzcA12 TYR 29 HA -0.82 0.13 0.75 -0.75 4.56 3.87 1dzcA12 TYR 29 HB2 -1.36 -0.01 -0.06 -0.04 3.06 1.59 1dzcA12 TYR 29 HB3 -0.30 0.13 0.13 -0.04 2.98 2.89 1dzcA12 TYR 29 HD2 -0.17 0.01 -0.21 -0.04 7.15 6.74 1dzcA12 TYR 29 HE2 0.02 -0.03 -0.19 -0.04 6.85 6.61 1dzcA12 CYS 30 H -0.61 0.88 0.23 -0.55 8.50 8.46 1dzcA12 CYS 30 HA -0.79 0.21 1.03 -0.75 4.58 4.28 1dzcA12 CYS 30 HB2 -1.34 -0.04 -0.19 -0.04 2.97 1.36 1dzcA12 CYS 30 HB3 -0.37 0.04 0.05 -0.04 2.97 2.65 1dzcA12 SER 31 H -0.68 0.71 0.31 -0.55 8.46 8.26 1dzcA12 SER 31 HA -0.36 -0.02 0.11 -0.75 4.49 3.47 1dzcA12 SER 31 HB2 -0.66 0.11 0.17 -0.04 3.95 3.53 1dzcA12 SER 31 HB3 -0.20 -0.00 0.10 -0.04 3.93 3.78 1dzcA12 ASN 32 H -0.38 0.17 -0.35 -0.55 8.53 7.42 1dzcA12 ASN 32 HA -0.19 -0.06 0.15 -0.75 4.76 3.91 1dzcA12 ASN 32 HB2 -0.22 0.22 -0.23 -0.04 2.88 2.61 1dzcA12 ASN 32 HB3 0.11 -0.01 -0.01 -0.04 2.79 2.83 1dzcA12 ASN 32 HD21 -0.03 -0.14 -0.02 -0.04 7.03 6.81 1dzcA12 ASN 32 HD22 0.09 0.22 0.00 -0.04 7.74 8.01 1dzcA12 GLY 33 H -0.43 0.13 -0.16 -0.55 8.43 7.42 1dzcA12 GLY 33 HA2 -0.18 0.16 0.49 -0.51 4.01 3.97 1dzcA12 GLY 33 HA3 -0.26 -0.04 0.47 -0.51 4.01 3.67 1dzcA12 GLY 34 H -0.20 0.27 -0.06 -0.55 8.43 7.90 1dzcA12 GLY 34 HA2 0.30 -0.01 0.16 -0.51 4.01 3.96 1dzcA12 GLY 34 HA3 0.02 0.03 0.25 -0.51 4.01 3.80 1dzcA12 HIS 35 H -0.37 0.29 -0.07 -0.55 8.41 7.72 1dzcA12 HIS 35 HA 0.20 0.29 0.78 -0.75 4.63 5.14 1dzcA12 HIS 35 HB2 0.03 0.10 -0.26 -0.04 3.26 3.09 1dzcA12 HIS 35 HB3 0.05 -0.06 -0.30 -0.04 3.20 2.85 1dzcA12 HIS 35 HD2 -0.30 0.00 0.05 -0.04 6.97 6.68 1dzcA12 HIS 35 HE1 -0.09 -0.11 -0.30 -0.04 7.75 7.21 1dzcA12 PHE 36 H 0.53 0.76 0.25 -0.55 8.34 9.33 1dzcA12 PHE 36 HA 0.15 0.18 0.86 -0.75 4.62 5.06 1dzcA12 PHE 36 HB2 0.10 0.14 0.20 -0.04 3.15 3.55 1dzcA12 PHE 36 HB3 0.10 0.12 0.22 -0.04 3.06 3.45 1dzcA12 PHE 36 HD2 0.15 0.03 -0.02 -0.04 7.28 7.40 1dzcA12 PHE 36 HE2 0.04 0.02 -0.09 -0.04 7.38 7.30 1dzcA12 PHE 36 HZ 0.01 0.03 -0.06 -0.04 7.32 7.26 1dzcA12 LEU 37 H 0.19 0.35 0.25 -0.55 8.37 8.61 1dzcA12 LEU 37 HA 0.08 0.18 0.68 -0.75 4.35 4.54 1dzcA12 LEU 37 HB2 0.12 0.02 0.08 -0.04 1.64 1.82 1dzcA12 LEU 37 HB3 0.09 -0.06 0.09 -0.04 1.64 1.73 1dzcA12 LEU 37 HG 0.01 0.02 0.02 -0.04 1.64 1.65 1dzcA12 LEU 37 HD13 0.04 0.01 -0.09 -0.04 0.93 0.86 1dzcA12 LEU 37 HD23 -0.09 -0.02 -0.09 -0.04 0.89 0.65 1dzcA12 ARG 38 H 0.05 0.74 0.09 -0.55 8.46 8.79 1dzcA12 ARG 38 HA 0.09 0.03 0.11 -0.75 4.34 3.81 1dzcA12 ARG 38 HB2 0.07 -0.03 -0.54 -0.04 1.90 1.36 1dzcA12 ARG 38 HB3 0.06 0.01 -0.28 -0.04 1.80 1.54 1dzcA12 ARG 38 HG2 0.11 0.12 -0.08 -0.04 1.67 1.78 1dzcA12 ARG 38 HG3 0.09 0.08 -0.27 -0.04 1.67 1.53 1dzcA12 ARG 38 HD2 0.15 -0.05 -0.18 -0.04 3.22 3.10 1dzcA12 ARG 38 HD3 0.11 -0.10 -0.09 -0.04 3.22 3.10 1dzcA12 ILE 39 H 0.04 0.27 -0.14 -0.55 8.25 7.87 1dzcA12 ILE 39 HA -0.03 0.12 0.81 -0.75 4.18 4.32 1dzcA12 ILE 39 HB -0.02 -0.10 -0.12 -0.04 1.89 1.60 1dzcA12 ILE 39 HG12 -0.03 -0.04 -0.18 -0.04 1.49 1.20 1dzcA12 ILE 39 HG13 -0.04 0.22 -0.25 -0.04 1.21 1.10 1dzcA12 ILE 39 HG23 0.00 -0.02 0.11 -0.04 0.93 0.98 1dzcA12 ILE 39 HD13 -0.03 -0.04 -0.13 -0.04 0.88 0.64 1dzcA12 LEU 40 H -0.07 0.51 0.22 -0.55 8.37 8.48 1dzcA12 LEU 40 HA -0.45 0.15 0.77 -0.75 4.35 4.07 1dzcA12 LEU 40 HB2 -0.07 0.29 0.02 -0.04 1.64 1.84 1dzcA12 LEU 40 HB3 -0.12 -0.12 -0.07 -0.04 1.64 1.28 1dzcA12 LEU 40 HG -0.27 -0.02 -0.17 -0.04 1.64 1.15 1dzcA12 LEU 40 HD13 -0.03 -0.02 -0.14 -0.04 0.93 0.70 1dzcA12 LEU 40 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.76 1dzcA12 PRO 41 HA -0.03 0.09 0.28 -0.51 4.44 4.28 1dzcA12 PRO 41 HB2 -0.01 -0.03 0.04 -0.04 2.28 2.23 1dzcA12 PRO 41 HB3 -0.00 0.09 0.11 -0.04 2.02 2.18 1dzcA12 PRO 41 HG2 0.02 0.03 0.09 -0.04 2.03 2.13 1dzcA12 PRO 41 HG3 -0.00 0.09 0.11 -0.04 2.03 2.18 1dzcA12 PRO 41 HD2 -0.23 0.04 0.19 -0.04 3.68 3.64 1dzcA12 PRO 41 HD3 -0.38 0.26 0.28 -0.04 3.65 3.77 1dzcA12 ASP 42 H -0.04 0.08 -0.37 -0.55 8.40 7.52 1dzcA12 ASP 42 HA 0.01 0.12 0.73 -0.75 4.63 4.74 1dzcA12 ASP 42 HB2 0.00 -0.00 0.05 -0.04 2.71 2.72 1dzcA12 ASP 42 HB3 -0.00 -0.01 0.15 -0.04 2.70 2.79 1dzcA12 GLY 43 H 0.03 0.47 -0.02 -0.55 8.43 8.37 1dzcA12 GLY 43 HA2 0.09 0.09 0.37 -0.51 4.01 4.06 1dzcA12 GLY 43 HA3 0.07 -0.05 0.29 -0.51 4.01 3.81 1dzcA12 THR 44 H 0.04 0.29 0.46 -0.55 8.28 8.53 1dzcA12 THR 44 HA 0.08 0.01 0.47 -0.75 4.39 4.20 1dzcA12 THR 44 HB 0.01 -0.01 0.05 -0.04 4.32 4.33 1dzcA12 THR 44 HG23 0.03 0.01 0.03 -0.04 1.22 1.25 1dzcA12 VAL 45 H 0.04 0.44 0.35 -0.55 8.24 8.53 1dzcA12 VAL 45 HA -0.01 0.19 1.05 -0.75 4.13 4.61 1dzcA12 VAL 45 HB -0.01 -0.04 0.02 -0.04 2.12 2.04 1dzcA12 VAL 45 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.79 1dzcA12 VAL 45 HG23 -0.03 -0.02 -0.29 -0.04 0.95 0.57 1dzcA12 ASP 46 H 0.01 0.73 0.33 -0.55 8.40 8.92 1dzcA12 ASP 46 HA -0.00 -0.14 0.65 -0.75 4.63 4.38 1dzcA12 ASP 46 HB2 0.01 0.00 0.01 -0.04 2.71 2.70 1dzcA12 ASP 46 HB3 0.02 0.23 0.35 -0.04 2.70 3.26 1dzcA12 GLY 47 H 0.01 0.70 -0.12 -0.55 8.43 8.48 1dzcA12 GLY 47 HA2 0.06 0.09 0.59 -0.51 4.01 4.23 1dzcA12 GLY 47 HA3 -0.01 -0.02 0.15 -0.51 4.01 3.62 1dzcA12 THR 48 H 0.18 0.65 0.08 -0.55 8.28 8.64 1dzcA12 THR 48 HA 0.10 0.07 0.55 -0.75 4.39 4.36 1dzcA12 THR 48 HB 0.09 0.11 -0.09 -0.04 4.32 4.38 1dzcA12 THR 48 HG23 0.12 -0.02 -0.03 -0.04 1.22 1.25 1dzcA12 ARG 49 H 0.11 0.20 0.10 -0.55 8.46 8.31 1dzcA12 ARG 49 HA 0.14 0.20 0.28 -0.75 4.34 4.21 1dzcA12 ARG 49 HB2 0.05 -0.06 0.09 -0.04 1.90 1.95 1dzcA12 ARG 49 HB3 0.04 0.02 0.08 -0.04 1.80 1.89 1dzcA12 ARG 49 HG2 -0.03 0.19 -0.00 -0.04 1.67 1.79 1dzcA12 ARG 49 HG3 0.11 -0.07 0.04 -0.04 1.67 1.70 1dzcA12 ARG 49 HD2 0.03 -0.06 0.01 -0.04 3.22 3.16 1dzcA12 ARG 49 HD3 0.01 -0.06 0.02 -0.04 3.22 3.15 1dzcA12 ASP 50 H 0.06 0.04 -0.47 -0.55 8.40 7.49 1dzcA12 ASP 50 HA -0.00 0.19 0.84 -0.75 4.63 4.90 1dzcA12 ASP 50 HB2 -0.01 -0.06 0.07 -0.04 2.71 2.67 1dzcA12 ASP 50 HB3 -0.04 0.05 -0.05 -0.04 2.70 2.62 1dzcA12 ARG 51 H -0.19 0.21 0.05 -0.55 8.46 7.97 1dzcA12 ARG 51 HA -0.60 0.01 0.77 -0.75 4.34 3.76 1dzcA12 ARG 51 HB2 -0.93 0.01 0.08 -0.04 1.90 1.02 1dzcA12 ARG 51 HB3 -1.77 0.02 0.11 -0.04 1.80 0.12 1dzcA12 ARG 51 HG2 -0.25 0.02 0.13 -0.04 1.67 1.53 1dzcA12 ARG 51 HG3 -0.30 0.02 0.05 -0.04 1.67 1.40 1dzcA12 ARG 51 HD2 -0.14 -0.05 0.12 -0.04 3.22 3.10 1dzcA12 ARG 51 HD3 -0.10 0.02 0.05 -0.04 3.22 3.15 1dzcA12 SER 52 H -0.15 0.27 0.29 -0.55 8.46 8.32 1dzcA12 SER 52 HA -0.09 0.16 0.59 -0.75 4.49 4.40 1dzcA12 SER 52 HB2 -0.06 -0.04 -0.01 -0.04 3.95 3.80 1dzcA12 SER 52 HB3 -0.04 0.08 0.04 -0.04 3.93 3.96 1dzcA12 ASP 53 H -0.08 0.07 0.07 -0.55 8.40 7.91 1dzcA12 ASP 53 HA -0.01 0.03 0.36 -0.75 4.63 4.26 1dzcA12 ASP 53 HB2 -0.09 -0.07 -0.15 -0.04 2.71 2.37 1dzcA12 ASP 53 HB3 -0.06 0.16 -0.20 -0.04 2.70 2.56 1dzcA12 GLN 54 H -0.07 0.37 -0.51 -0.55 8.47 7.72 1dzcA12 GLN 54 HA -0.06 0.11 0.23 -0.75 4.36 3.88 1dzcA12 GLN 54 HB2 -0.29 0.02 -0.14 -0.04 2.15 1.70 1dzcA12 GLN 54 HB3 -0.12 0.05 0.07 -0.04 2.02 1.98 1dzcA12 GLN 54 HG2 -0.15 0.02 -0.03 -0.04 2.40 2.20 1dzcA12 GLN 54 HG3 -0.10 0.13 -0.09 -0.04 2.39 2.29 1dzcA12 GLN 54 HE21 -0.13 0.00 -0.10 -0.04 6.97 6.70 1dzcA12 GLN 54 HE22 -0.45 0.05 -0.10 -0.04 7.69 7.14 1dzcA12 HIS 55 H 0.01 -0.07 -0.27 -0.55 8.41 7.53 1dzcA12 HIS 55 HA 0.00 0.26 0.64 -0.75 4.63 4.77 1dzcA12 HIS 55 HB2 0.01 -0.12 -0.05 -0.04 3.26 3.07 1dzcA12 HIS 55 HB3 0.01 0.30 0.10 -0.04 3.20 3.57 1dzcA12 HIS 55 HD2 0.00 0.11 0.13 -0.04 6.97 7.17 1dzcA12 HIS 55 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.65 1dzcA12 ILE 56 H 0.06 0.05 -0.46 -0.55 8.25 7.34 1dzcA12 ILE 56 HA 0.07 0.16 0.96 -0.75 4.18 4.62 1dzcA12 ILE 56 HB 0.11 -0.06 -0.21 -0.04 1.89 1.68 1dzcA12 ILE 56 HG12 0.22 0.06 0.06 -0.04 1.49 1.80 1dzcA12 ILE 56 HG13 0.15 0.01 -0.06 -0.04 1.21 1.27 1dzcA12 ILE 56 HG23 0.09 -0.00 0.15 -0.04 0.93 1.13 1dzcA12 ILE 56 HD13 0.06 -0.03 -0.20 -0.04 0.88 0.67 1dzcA12 GLN 57 H 0.04 0.30 -0.04 -0.55 8.47 8.22 1dzcA12 GLN 57 HA 0.05 0.23 0.30 -0.75 4.36 4.18 1dzcA12 GLN 57 HB2 0.02 -0.06 0.04 -0.04 2.15 2.11 1dzcA12 GLN 57 HB3 0.01 0.03 -0.00 -0.04 2.02 2.02 1dzcA12 GLN 57 HG2 0.03 -0.08 0.10 -0.04 2.40 2.41 1dzcA12 GLN 57 HG3 0.02 0.19 -0.07 -0.04 2.39 2.50 1dzcA12 GLN 57 HE21 0.00 0.03 -0.11 -0.04 6.97 6.85 1dzcA12 GLN 57 HE22 0.00 0.14 -0.08 -0.04 7.69 7.72 1dzcA12 LEU 58 H 0.03 0.60 0.24 -0.55 8.37 8.70 1dzcA12 LEU 58 HA -0.02 0.14 0.82 -0.75 4.35 4.53 1dzcA12 LEU 58 HB2 -0.05 -0.02 -0.10 -0.04 1.64 1.43 1dzcA12 LEU 58 HB3 -0.02 -0.02 -0.13 -0.04 1.64 1.43 1dzcA12 LEU 58 HG 0.03 0.17 -0.17 -0.04 1.64 1.63 1dzcA12 LEU 58 HD13 -0.02 -0.01 -0.35 -0.04 0.93 0.51 1dzcA12 LEU 58 HD23 0.03 -0.05 -0.17 -0.04 0.89 0.66 1dzcA12 GLN 59 H -0.03 0.35 0.10 -0.55 8.47 8.34 1dzcA12 GLN 59 HA 0.01 0.12 0.62 -0.75 4.36 4.36 1dzcA12 GLN 59 HB2 -0.03 0.06 0.12 -0.04 2.15 2.26 1dzcA12 GLN 59 HB3 0.00 -0.09 0.11 -0.04 2.02 1.99 1dzcA12 GLN 59 HG2 0.02 -0.07 0.02 -0.04 2.40 2.33 1dzcA12 GLN 59 HG3 0.01 0.34 0.15 -0.04 2.39 2.85 1dzcA12 GLN 59 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1dzcA12 GLN 59 HE22 -0.01 0.13 -0.00 -0.04 7.69 7.77 1dzcA12 LEU 60 H 0.03 0.21 0.01 -0.55 8.37 8.07 1dzcA12 LEU 60 HA 0.03 0.09 0.48 -0.75 4.35 4.20 1dzcA12 LEU 60 HB2 0.06 0.04 0.18 -0.04 1.64 1.88 1dzcA12 LEU 60 HB3 0.08 0.01 0.03 -0.04 1.64 1.71 1dzcA12 LEU 60 HG 0.02 -0.08 -0.18 -0.04 1.64 1.35 1dzcA12 LEU 60 HD13 0.10 0.02 -0.05 -0.04 0.93 0.95 1dzcA12 LEU 60 HD23 -0.07 0.01 -0.16 -0.04 0.89 0.63 1dzcA12 SER 61 H 0.13 0.85 0.17 -0.55 8.46 9.05 1dzcA12 SER 61 HA 0.09 0.17 0.57 -0.75 4.49 4.57 1dzcA12 SER 61 HB2 0.09 -0.00 -0.01 -0.04 3.95 3.99 1dzcA12 SER 61 HB3 0.21 0.02 0.27 -0.04 3.93 4.39 1dzcA12 ALA 62 H 0.08 0.40 0.13 -0.55 8.40 8.47 1dzcA12 ALA 62 HA 0.04 0.05 0.80 -0.75 4.34 4.48 1dzcA12 ALA 62 HB3 0.05 0.05 0.09 -0.04 1.41 1.56 1dzcA12 GLU 63 H -0.01 0.35 0.28 -0.55 8.60 8.68 1dzcA12 GLU 63 HA 0.09 0.11 0.60 -0.75 4.29 4.34 1dzcA12 GLU 63 HB2 0.12 0.02 0.05 -0.04 2.09 2.24 1dzcA12 GLU 63 HB3 -0.12 0.01 -0.03 -0.04 1.99 1.81 1dzcA12 GLU 63 HG2 0.04 -0.00 -0.01 -0.04 2.34 2.33 1dzcA12 GLU 63 HG3 0.18 0.01 0.02 -0.04 2.34 2.51 1dzcA12 SER 64 H -0.01 0.25 -0.07 -0.55 8.46 8.09 1dzcA12 SER 64 HA 0.00 0.15 0.31 -0.75 4.49 4.19 1dzcA12 SER 64 HB2 -0.04 -0.04 -0.19 -0.04 3.95 3.64 1dzcA12 SER 64 HB3 -0.02 -0.19 0.07 -0.04 3.93 3.75 1dzcA12 VAL 65 H -0.01 0.19 -0.00 -0.55 8.24 7.87 1dzcA12 VAL 65 HA 0.01 0.10 0.27 -0.75 4.13 3.76 1dzcA12 VAL 65 HB -0.01 -0.00 0.22 -0.04 2.12 2.29 1dzcA12 VAL 65 HG13 0.00 0.02 0.05 -0.04 0.97 1.00 1dzcA12 VAL 65 HG23 0.00 0.01 0.03 -0.04 0.95 0.95 1dzcA12 GLY 66 H 0.02 0.56 0.44 -0.55 8.43 8.90 1dzcA12 GLY 66 HA2 0.04 0.03 0.34 -0.51 4.01 3.91 1dzcA12 GLY 66 HA3 0.02 0.19 0.22 -0.51 4.01 3.93 1dzcA12 GLU 67 H -0.02 0.22 -0.20 -0.55 8.60 8.04 1dzcA12 GLU 67 HA -0.02 0.09 0.19 -0.75 4.29 3.80 1dzcA12 GLU 67 HB2 -0.19 -0.03 -0.15 -0.04 2.09 1.69 1dzcA12 GLU 67 HB3 -0.09 0.03 -0.04 -0.04 1.99 1.85 1dzcA12 GLU 67 HG2 -0.11 -0.10 -0.06 -0.04 2.34 2.03 1dzcA12 GLU 67 HG3 -0.15 0.03 -0.10 -0.04 2.34 2.08 1dzcA12 VAL 68 H 0.06 0.81 0.34 -0.55 8.24 8.90 1dzcA12 VAL 68 HA 0.02 0.06 0.75 -0.75 4.13 4.21 1dzcA12 VAL 68 HB 0.08 -0.07 -0.30 -0.04 2.12 1.79 1dzcA12 VAL 68 HG13 0.10 0.03 -0.09 -0.04 0.97 0.97 1dzcA12 VAL 68 HG23 0.09 0.08 0.03 -0.04 0.95 1.11 1dzcA12 TYR 69 H 0.20 0.72 0.05 -0.55 8.29 8.70 1dzcA12 TYR 69 HA 0.16 0.41 0.86 -0.75 4.56 5.23 1dzcA12 TYR 69 HB2 0.15 0.13 0.31 -0.04 3.06 3.61 1dzcA12 TYR 69 HB3 0.36 -0.03 0.09 -0.04 2.98 3.36 1dzcA12 TYR 69 HD2 0.04 0.13 -0.02 -0.04 7.15 7.26 1dzcA12 TYR 69 HE2 -0.09 -0.04 -0.14 -0.04 6.85 6.54 1dzcA12 ILE 70 H 0.34 0.40 0.06 -0.55 8.25 8.49 1dzcA12 ILE 70 HA 0.03 0.41 0.86 -0.75 4.18 4.72 1dzcA12 ILE 70 HB -0.12 -0.02 0.17 -0.04 1.89 1.88 1dzcA12 ILE 70 HG12 -0.20 -0.01 -0.18 -0.04 1.49 1.07 1dzcA12 ILE 70 HG13 0.01 0.06 -0.18 -0.04 1.21 1.06 1dzcA12 ILE 70 HG23 -0.15 -0.02 -0.15 -0.04 0.93 0.56 1dzcA12 ILE 70 HD13 -0.92 -0.00 -0.12 -0.04 0.88 -0.21 1dzcA12 LYS 71 H 0.04 0.65 0.05 -0.55 8.42 8.60 1dzcA12 LYS 71 HA -0.41 0.22 0.57 -0.75 4.32 3.94 1dzcA12 LYS 71 HB2 -0.08 0.04 0.13 -0.04 1.87 1.91 1dzcA12 LYS 71 HB3 -0.12 -0.08 0.19 -0.04 1.79 1.74 1dzcA12 LYS 71 HG2 -1.27 0.11 -0.04 -0.04 1.46 0.22 1dzcA12 LYS 71 HG3 -0.35 -0.02 -0.03 -0.04 1.46 1.01 1dzcA12 LYS 71 HD2 -0.17 -0.08 -0.15 -0.04 1.69 1.25 1dzcA12 LYS 71 HD3 -0.29 0.03 -0.47 -0.04 1.68 0.91 1dzcA12 LYS 71 HE2 -0.17 -0.03 -0.10 -0.04 2.99 2.65 1dzcA12 LYS 71 HE3 -0.15 -0.02 -0.15 -0.04 2.99 2.64 1dzcA12 SER 72 H -0.17 0.44 -0.03 -0.55 8.46 8.15 1dzcA12 SER 72 HA -0.05 0.17 0.79 -0.75 4.49 4.64 1dzcA12 SER 72 HB2 -0.03 0.10 0.18 -0.04 3.95 4.16 1dzcA12 SER 72 HB3 -0.05 0.00 0.02 -0.04 3.93 3.86 1dzcA12 THR 73 H -0.07 0.62 -0.05 -0.55 8.28 8.23 1dzcA12 THR 73 HA -0.08 0.03 0.33 -0.75 4.39 3.92 1dzcA12 THR 73 HB -0.05 0.01 -0.01 -0.04 4.32 4.23 1dzcA12 THR 73 HG23 -0.01 0.07 -0.33 -0.04 1.22 0.90 1dzcA12 GLU 74 H -0.02 0.12 -0.60 -0.55 8.60 7.56 1dzcA12 GLU 74 HA -0.00 0.15 0.65 -0.75 4.29 4.34 1dzcA12 GLU 74 HB2 0.01 -0.07 0.00 -0.04 2.09 2.00 1dzcA12 GLU 74 HB3 0.03 0.05 -0.05 -0.04 1.99 1.98 1dzcA12 GLU 74 HG2 0.02 0.03 -0.03 -0.04 2.34 2.32 1dzcA12 GLU 74 HG3 0.01 -0.02 -0.02 -0.04 2.34 2.26 1dzcA12 THR 75 H -0.02 0.23 0.07 -0.55 8.28 8.02 1dzcA12 THR 75 HA 0.01 0.17 0.62 -0.75 4.39 4.43 1dzcA12 THR 75 HB -0.01 -0.02 0.01 -0.04 4.32 4.25 1dzcA12 THR 75 HG23 0.03 0.03 -0.03 -0.04 1.22 1.20 1dzcA12 GLY 76 H -0.05 0.42 0.14 -0.55 8.43 8.39 1dzcA12 GLY 76 HA2 -0.09 -0.01 0.08 -0.51 4.01 3.49 1dzcA12 GLY 76 HA3 -0.04 0.06 0.19 -0.51 4.01 3.71 1dzcA12 GLN 77 H -0.10 0.10 -0.03 -0.55 8.47 7.90 1dzcA12 GLN 77 HA -0.01 0.28 0.40 -0.75 4.36 4.28 1dzcA12 GLN 77 HB2 -0.04 -0.11 -0.06 -0.04 2.15 1.91 1dzcA12 GLN 77 HB3 0.02 -0.10 -0.13 -0.04 2.02 1.77 1dzcA12 GLN 77 HG2 0.03 0.11 -0.22 -0.04 2.40 2.28 1dzcA12 GLN 77 HG3 -0.01 0.06 -0.36 -0.04 2.39 2.04 1dzcA12 GLN 77 HE21 0.01 0.27 -0.04 -0.04 6.97 7.16 1dzcA12 GLN 77 HE22 0.04 0.30 0.14 -0.04 7.69 8.13 1dzcA12 TYR 78 H 0.16 0.73 0.17 -0.55 8.29 8.80 1dzcA12 TYR 78 HA 0.02 0.06 0.45 -0.75 4.56 4.34 1dzcA12 TYR 78 HB2 0.02 -0.01 -0.05 -0.04 3.06 2.98 1dzcA12 TYR 78 HB3 0.09 0.04 -0.11 -0.04 2.98 2.95 1dzcA12 TYR 78 HD2 0.01 0.05 -0.22 -0.04 7.15 6.95 1dzcA12 TYR 78 HE2 -0.15 0.05 -0.08 -0.04 6.85 6.62 1dzcA12 LEU 79 H 0.08 0.76 0.15 -0.55 8.37 8.81 1dzcA12 LEU 79 HA -0.03 0.00 0.49 -0.75 4.35 4.06 1dzcA12 LEU 79 HB2 -0.09 0.14 0.18 -0.04 1.64 1.83 1dzcA12 LEU 79 HB3 -0.08 -0.06 0.15 -0.04 1.64 1.61 1dzcA12 LEU 79 HG -0.24 -0.03 -0.06 -0.04 1.64 1.28 1dzcA12 LEU 79 HD13 -0.12 0.00 -0.08 -0.04 0.93 0.69 1dzcA12 LEU 79 HD23 -0.70 -0.01 -0.10 -0.04 0.89 0.04 1dzcA12 ALA 80 H -0.11 0.19 0.22 -0.55 8.40 8.16 1dzcA12 ALA 80 HA 0.13 0.13 0.66 -0.75 4.34 4.51 1dzcA12 ALA 80 HB3 -0.29 0.07 -0.03 -0.04 1.41 1.13 1dzcA12 MET 81 H 0.11 0.43 0.04 -0.55 8.47 8.50 1dzcA12 MET 81 HA 0.18 0.20 0.70 -0.75 4.52 4.84 1dzcA12 MET 81 HB2 0.42 0.02 0.01 -0.04 2.15 2.56 1dzcA12 MET 81 HB3 0.40 -0.03 0.18 -0.04 2.03 2.53 1dzcA12 MET 81 HG2 0.18 0.02 0.01 -0.04 2.63 2.80 1dzcA12 MET 81 HG3 0.19 -0.06 -0.08 -0.04 2.56 2.56 1dzcA12 MET 81 HE3 0.15 -0.01 -0.13 -0.04 2.10 2.07 1dzcA12 ASP 82 H 0.36 0.77 0.39 -0.55 8.40 9.37 1dzcA12 ASP 82 HA 0.34 0.14 0.75 -0.75 4.63 5.11 1dzcA12 ASP 82 HB2 0.38 0.15 0.14 -0.04 2.71 3.34 1dzcA12 ASP 82 HB3 0.24 -0.14 0.14 -0.04 2.70 2.90 1dzcA12 THR 83 H 0.19 0.24 0.09 -0.55 8.28 8.24 1dzcA12 THR 83 HA 0.13 0.09 0.33 -0.75 4.39 4.17 1dzcA12 THR 83 HB 0.02 0.07 0.22 -0.04 4.32 4.59 1dzcA12 THR 83 HG23 0.07 0.01 0.02 -0.04 1.22 1.29 1dzcA12 ASP 84 H 0.25 0.06 -0.82 -0.55 8.40 7.34 1dzcA12 ASP 84 HA 0.27 0.18 0.36 -0.75 4.63 4.68 1dzcA12 ASP 84 HB2 0.11 -0.05 -0.03 -0.04 2.71 2.69 1dzcA12 ASP 84 HB3 0.07 0.05 0.13 -0.04 2.70 2.91 1dzcA12 GLY 85 H 0.39 0.28 0.22 -0.55 8.43 8.78 1dzcA12 GLY 85 HA2 0.02 0.14 0.42 -0.51 4.01 4.08 1dzcA12 GLY 85 HA3 -0.31 -0.56 0.71 -0.51 4.01 3.34 1dzcA12 LEU 86 H 0.15 0.07 -0.01 -0.55 8.37 8.04 1dzcA12 LEU 86 HA 0.06 0.34 0.98 -0.75 4.35 4.97 1dzcA12 LEU 86 HB2 0.08 0.05 -0.08 -0.04 1.64 1.65 1dzcA12 LEU 86 HB3 0.16 -0.12 0.08 -0.04 1.64 1.72 1dzcA12 LEU 86 HG 0.08 0.10 0.18 -0.04 1.64 1.96 1dzcA12 LEU 86 HD13 0.04 0.01 0.04 -0.04 0.93 0.99 1dzcA12 LEU 86 HD23 0.15 -0.02 -0.13 -0.04 0.89 0.84 1dzcA12 LEU 87 H 0.05 0.26 0.14 -0.55 8.37 8.27 1dzcA12 LEU 87 HA -0.03 0.35 1.01 -0.75 4.35 4.92 1dzcA12 LEU 87 HB2 -0.02 0.01 0.09 -0.04 1.64 1.67 1dzcA12 LEU 87 HB3 -0.07 -0.03 -0.02 -0.04 1.64 1.48 1dzcA12 LEU 87 HG 0.01 0.00 -0.09 -0.04 1.64 1.52 1dzcA12 LEU 87 HD13 -0.14 -0.00 -0.10 -0.04 0.93 0.64 1dzcA12 LEU 87 HD23 0.10 -0.01 -0.27 -0.04 0.89 0.67 1dzcA12 TYR 88 H -0.57 0.81 0.33 -0.55 8.29 8.32 1dzcA12 TYR 88 HA 0.04 0.14 0.40 -0.75 4.56 4.38 1dzcA12 TYR 88 HB2 0.05 0.02 -0.09 -0.04 3.06 2.99 1dzcA12 TYR 88 HB3 0.05 -0.00 -0.08 -0.04 2.98 2.90 1dzcA12 TYR 88 HD2 0.07 0.01 -0.23 -0.04 7.15 6.96 1dzcA12 TYR 88 HE2 0.09 -0.07 -0.27 -0.04 6.85 6.56 1dzcA12 GLY 89 H 0.06 0.89 0.11 -0.55 8.43 8.94 1dzcA12 GLY 89 HA2 -0.01 0.10 0.51 -0.51 4.01 4.10 1dzcA12 GLY 89 HA3 0.02 0.08 0.30 -0.51 4.01 3.89 1dzcA12 SER 90 H 0.04 0.66 0.32 -0.55 8.46 8.94 1dzcA12 SER 90 HA 0.20 0.07 0.59 -0.75 4.49 4.60 1dzcA12 SER 90 HB2 0.33 0.01 0.02 -0.04 3.95 4.28 1dzcA12 SER 90 HB3 0.13 0.10 0.08 -0.04 3.93 4.20 1dzcA12 GLN 91 H 0.13 0.09 0.17 -0.55 8.47 8.31 1dzcA12 GLN 91 HA 0.16 0.23 0.64 -0.75 4.36 4.64 1dzcA12 GLN 91 HB2 0.07 0.04 0.08 -0.04 2.15 2.29 1dzcA12 GLN 91 HB3 0.08 0.07 0.07 -0.04 2.02 2.19 1dzcA12 GLN 91 HG2 0.08 -0.09 0.12 -0.04 2.40 2.48 1dzcA12 GLN 91 HG3 0.05 0.02 -0.15 -0.04 2.39 2.27 1dzcA12 GLN 91 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 1dzcA12 GLN 91 HE22 0.03 -0.01 -0.06 -0.04 7.69 7.61 1dzcA12 THR 92 H 0.07 -0.00 -0.05 -0.55 8.28 7.75 1dzcA12 THR 92 HA -0.09 0.30 0.86 -0.75 4.39 4.70 1dzcA12 THR 92 HB -0.05 0.06 -0.05 -0.04 4.32 4.24 1dzcA12 THR 92 HG23 -0.00 0.01 -0.09 -0.04 1.22 1.09 1dzcA12 PRO 93 HA -0.58 0.01 0.57 -0.51 4.44 3.94 1dzcA12 PRO 93 HB2 -1.24 0.02 0.03 -0.04 2.28 1.05 1dzcA12 PRO 93 HB3 -1.98 0.05 0.04 -0.04 2.02 0.09 1dzcA12 PRO 93 HG2 -0.37 0.00 0.13 -0.04 2.03 1.76 1dzcA12 PRO 93 HG3 -0.51 0.08 0.05 -0.04 2.03 1.61 1dzcA12 PRO 93 HD2 -0.23 0.09 0.21 -0.04 3.68 3.71 1dzcA12 PRO 93 HD3 -0.52 0.26 -0.04 -0.04 3.65 3.32 1dzcA12 ASN 94 H 0.08 0.15 0.20 -0.55 8.53 8.41 1dzcA12 ASN 94 HA 0.04 0.27 0.83 -0.75 4.76 5.15 1dzcA12 ASN 94 HB2 0.03 -0.08 -0.04 -0.04 2.88 2.74 1dzcA12 ASN 94 HB3 0.00 -0.10 0.07 -0.04 2.79 2.72 1dzcA12 ASN 94 HD21 -0.03 0.02 -0.17 -0.04 7.03 6.81 1dzcA12 ASN 94 HD22 -0.02 0.02 -0.03 -0.04 7.74 7.67 1dzcA12 GLU 95 H -0.03 0.23 0.15 -0.55 8.60 8.40 1dzcA12 GLU 95 HA -0.14 0.10 0.17 -0.75 4.29 3.67 1dzcA12 GLU 95 HB2 -0.09 0.01 0.16 -0.04 2.09 2.14 1dzcA12 GLU 95 HB3 -0.14 -0.01 0.10 -0.04 1.99 1.90 1dzcA12 GLU 95 HG2 -0.09 0.03 0.04 -0.04 2.34 2.27 1dzcA12 GLU 95 HG3 -0.06 0.00 0.09 -0.04 2.34 2.33 1dzcA12 GLU 96 H -0.05 0.05 -0.39 -0.55 8.60 7.67 1dzcA12 GLU 96 HA -0.15 0.04 0.46 -0.75 4.29 3.89 1dzcA12 GLU 96 HB2 0.07 -0.04 0.01 -0.04 2.09 2.09 1dzcA12 GLU 96 HB3 0.12 0.04 -0.01 -0.04 1.99 2.10 1dzcA12 GLU 96 HG2 0.19 0.17 0.07 -0.04 2.34 2.73 1dzcA12 GLU 96 HG3 -0.03 -0.05 0.02 -0.04 2.34 2.24 1dzcA12 CYS 97 H -0.02 0.07 0.04 -0.55 8.50 8.04 1dzcA12 CYS 97 HA 0.10 0.31 0.95 -0.75 4.58 5.18 1dzcA12 CYS 97 HB2 0.29 0.03 0.13 -0.04 2.97 3.39 1dzcA12 CYS 97 HB3 0.31 0.04 0.14 -0.04 2.97 3.43 1dzcA12 LEU 98 H -0.34 0.05 -0.54 -0.55 8.37 6.99 1dzcA12 LEU 98 HA -0.41 0.26 0.56 -0.75 4.35 4.00 1dzcA12 LEU 98 HB2 -0.31 0.09 0.03 -0.04 1.64 1.41 1dzcA12 LEU 98 HB3 -0.32 -0.07 -0.10 -0.04 1.64 1.11 1dzcA12 LEU 98 HG -0.81 0.04 -0.35 -0.04 1.64 0.47 1dzcA12 LEU 98 HD13 -0.24 -0.04 -0.30 -0.04 0.93 0.31 1dzcA12 LEU 98 HD23 -0.86 0.01 -0.35 -0.04 0.89 -0.34 1dzcA12 PHE 99 H -0.11 0.75 0.19 -0.55 8.34 8.62 1dzcA12 PHE 99 HA 0.02 0.11 0.79 -0.75 4.62 4.79 1dzcA12 PHE 99 HB2 -0.17 0.04 0.10 -0.04 3.15 3.08 1dzcA12 PHE 99 HB3 0.00 -0.04 -0.13 -0.04 3.06 2.85 1dzcA12 PHE 99 HD2 -0.02 0.02 -0.17 -0.04 7.28 7.07 1dzcA12 PHE 99 HE2 0.01 0.23 -0.22 -0.04 7.38 7.35 1dzcA12 PHE 99 HZ -0.03 -0.15 -0.26 -0.04 7.32 6.84 1dzcA12 LEU 100 H 0.04 0.71 0.14 -0.55 8.37 8.72 1dzcA12 LEU 100 HA 0.06 0.04 0.20 -0.75 4.35 3.90 1dzcA12 LEU 100 HB2 -0.04 -0.02 0.08 -0.04 1.64 1.62 1dzcA12 LEU 100 HB3 -0.02 -0.03 0.12 -0.04 1.64 1.66 1dzcA12 LEU 100 HG -0.00 -0.14 -0.13 -0.04 1.64 1.33 1dzcA12 LEU 100 HD13 -0.05 0.01 0.01 -0.04 0.93 0.86 1dzcA12 LEU 100 HD23 -0.01 0.07 -0.16 -0.04 0.89 0.74 1dzcA12 GLU 101 H 0.15 0.64 0.19 -0.55 8.60 9.03 1dzcA12 GLU 101 HA -0.13 0.18 0.61 -0.75 4.29 4.18 1dzcA12 GLU 101 HB2 0.05 -0.07 0.20 -0.04 2.09 2.22 1dzcA12 GLU 101 HB3 -0.02 -0.04 0.08 -0.04 1.99 1.97 1dzcA12 GLU 101 HG2 0.45 -0.01 0.10 -0.04 2.34 2.83 1dzcA12 GLU 101 HG3 0.20 0.37 0.29 -0.04 2.34 3.16 1dzcA12 ARG 102 H -0.17 0.73 0.05 -0.55 8.46 8.52 1dzcA12 ARG 102 HA 0.04 0.18 0.61 -0.75 4.34 4.42 1dzcA12 ARG 102 HB2 0.17 -0.10 -0.28 -0.04 1.90 1.65 1dzcA12 ARG 102 HB3 0.34 -0.02 0.02 -0.04 1.80 2.10 1dzcA12 ARG 102 HG2 -0.01 0.13 -0.51 -0.04 1.67 1.24 1dzcA12 ARG 102 HG3 -0.13 -0.09 -0.14 -0.04 1.67 1.27 1dzcA12 ARG 102 HD2 0.07 0.02 -0.04 -0.04 3.22 3.23 1dzcA12 ARG 102 HD3 -0.03 0.03 -0.07 -0.04 3.22 3.11 1dzcA12 LEU 103 H -0.01 0.17 -0.26 -0.55 8.37 7.73 1dzcA12 LEU 103 HA 0.02 0.05 0.74 -0.75 4.35 4.40 1dzcA12 LEU 103 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.63 1dzcA12 LEU 103 HB3 0.00 -0.01 0.11 -0.04 1.64 1.70 1dzcA12 LEU 103 HG -0.00 0.06 -0.15 -0.04 1.64 1.50 1dzcA12 LEU 103 HD13 0.00 0.06 -0.24 -0.04 0.93 0.71 1dzcA12 LEU 103 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 1dzcA12 GLU 104 H 0.08 0.63 0.39 -0.55 8.60 9.16 1dzcA12 GLU 104 HA 0.24 0.05 0.51 -0.75 4.29 4.34 1dzcA12 GLU 104 HB2 0.10 0.01 -0.04 -0.04 2.09 2.12 1dzcA12 GLU 104 HB3 0.11 -0.09 -0.07 -0.04 1.99 1.90 1dzcA12 GLU 104 HG2 0.30 -0.03 -0.00 -0.04 2.34 2.57 1dzcA12 GLU 104 HG3 0.12 0.14 0.11 -0.04 2.34 2.67 1dzcA12 GLU 105 H 0.22 0.16 0.09 -0.55 8.60 8.53 1dzcA12 GLU 105 HA -0.02 0.12 0.38 -0.75 4.29 4.02 1dzcA12 GLU 105 HB2 0.14 -0.01 0.14 -0.04 2.09 2.32 1dzcA12 GLU 105 HB3 0.04 0.03 0.21 -0.04 1.99 2.23 1dzcA12 GLU 105 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 1dzcA12 GLU 105 HG3 0.06 -0.01 0.05 -0.04 2.34 2.39 1dzcA12 ASN 106 H -0.01 0.41 -0.74 -0.55 8.53 7.64 1dzcA12 ASN 106 HA -0.02 0.12 0.40 -0.75 4.76 4.51 1dzcA12 ASN 106 HB2 0.14 0.01 0.15 -0.04 2.88 3.14 1dzcA12 ASN 106 HB3 0.05 0.13 -0.05 -0.04 2.79 2.87 1dzcA12 ASN 106 HD21 -0.22 -0.02 -0.13 -0.04 7.03 6.62 1dzcA12 ASN 106 HD22 -0.03 0.07 -0.19 -0.04 7.74 7.56 1dzcA12 HIS 107 H -0.43 0.20 0.08 -0.55 8.41 7.72 1dzcA12 HIS 107 HA -0.06 0.04 0.41 -0.75 4.63 4.27 1dzcA12 HIS 107 HB2 -0.26 0.15 0.08 -0.04 3.26 3.19 1dzcA12 HIS 107 HB3 -0.19 0.00 0.01 -0.04 3.20 2.98 1dzcA12 HIS 107 HD2 -0.05 0.01 0.04 -0.04 6.97 6.93 1dzcA12 HIS 107 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.65 1dzcA12 TYR 108 H -0.10 0.47 -0.64 -0.55 8.29 7.47 1dzcA12 TYR 108 HA 0.05 0.12 0.64 -0.75 4.56 4.61 1dzcA12 TYR 108 HB2 -0.03 -0.09 -0.09 -0.04 3.06 2.81 1dzcA12 TYR 108 HB3 -0.00 0.00 -0.18 -0.04 2.98 2.76 1dzcA12 TYR 108 HD2 -0.01 0.04 -0.33 -0.04 7.15 6.82 1dzcA12 TYR 108 HE2 0.00 -0.02 -0.07 -0.04 6.85 6.72 1dzcA12 ASN 109 H 0.16 0.86 0.46 -0.55 8.53 9.47 1dzcA12 ASN 109 HA -0.01 -0.05 0.79 -0.75 4.76 4.73 1dzcA12 ASN 109 HB2 0.01 0.03 0.06 -0.04 2.88 2.94 1dzcA12 ASN 109 HB3 -0.00 0.01 0.06 -0.04 2.79 2.82 1dzcA12 ASN 109 HD21 -0.00 -0.04 -0.01 -0.04 7.03 6.94 1dzcA12 ASN 109 HD22 0.05 0.02 -0.00 -0.04 7.74 7.77 1dzcA12 THR 110 H -0.12 0.17 -0.18 -0.55 8.28 7.60 1dzcA12 THR 110 HA -0.19 0.22 0.82 -0.75 4.39 4.49 1dzcA12 THR 110 HB 0.29 -0.01 0.00 -0.04 4.32 4.56 1dzcA12 THR 110 HG23 0.15 -0.08 0.13 -0.04 1.22 1.38 1dzcA12 TYR 111 H 0.13 0.24 0.09 -0.55 8.29 8.20 1dzcA12 TYR 111 HA 0.09 0.32 0.49 -0.75 4.56 4.72 1dzcA12 TYR 111 HB2 0.03 -0.06 -0.07 -0.04 3.06 2.91 1dzcA12 TYR 111 HB3 0.24 -0.07 -0.29 -0.04 2.98 2.82 1dzcA12 TYR 111 HD2 -0.17 0.03 -0.30 -0.04 7.15 6.67 1dzcA12 TYR 111 HE2 -0.09 0.01 -0.15 -0.04 6.85 6.58 1dzcA12 ILE 112 H 0.05 0.76 0.06 -0.55 8.25 8.58 1dzcA12 ILE 112 HA -0.08 0.17 0.70 -0.75 4.18 4.21 1dzcA12 ILE 112 HB -0.58 -0.02 -0.06 -0.04 1.89 1.19 1dzcA12 ILE 112 HG12 -0.17 -0.03 -0.19 -0.04 1.49 1.06 1dzcA12 ILE 112 HG13 -0.13 0.21 -0.30 -0.04 1.21 0.94 1dzcA12 ILE 112 HG23 -0.12 0.02 -0.04 -0.04 0.93 0.75 1dzcA12 ILE 112 HD13 -0.93 -0.03 -0.30 -0.04 0.88 -0.42 1dzcA12 SER 113 H 0.19 0.53 0.10 -0.55 8.46 8.72 1dzcA12 SER 113 HA -0.17 0.14 0.76 -0.75 4.49 4.47 1dzcA12 SER 113 HB2 0.16 -0.01 0.10 -0.04 3.95 4.16 1dzcA12 SER 113 HB3 0.30 0.02 0.07 -0.04 3.93 4.28 1dzcA12 LYS 114 H -0.23 0.64 0.34 -0.55 8.42 8.61 1dzcA12 LYS 114 HA -0.10 0.02 0.24 -0.75 4.32 3.73 1dzcA12 LYS 114 HB2 -0.17 -0.07 -0.01 -0.04 1.87 1.57 1dzcA12 LYS 114 HB3 -0.23 0.17 0.21 -0.04 1.79 1.90 1dzcA12 LYS 114 HG2 -0.13 0.00 -0.18 -0.04 1.46 1.11 1dzcA12 LYS 114 HG3 -0.11 -0.01 0.01 -0.04 1.46 1.30 1dzcA12 LYS 114 HD2 -0.14 -0.03 -0.07 -0.04 1.69 1.41 1dzcA12 LYS 114 HD3 -0.20 -0.00 -0.04 -0.04 1.68 1.40 1dzcA12 LYS 114 HE2 -0.11 0.01 -0.06 -0.04 2.99 2.79 1dzcA12 LYS 114 HE3 -0.12 -0.03 -0.05 -0.04 2.99 2.75 1dzcA12 LYS 115 H -0.24 0.38 0.00 -0.55 8.42 8.00 1dzcA12 LYS 115 HA -0.21 0.04 0.37 -0.75 4.32 3.76 1dzcA12 LYS 115 HB2 -0.28 -0.04 -0.36 -0.04 1.87 1.15 1dzcA12 LYS 115 HB3 -0.74 -0.01 -0.04 -0.04 1.79 0.96 1dzcA12 LYS 115 HG2 -0.31 0.04 -0.03 -0.04 1.46 1.11 1dzcA12 LYS 115 HG3 -0.20 -0.05 -0.01 -0.04 1.46 1.16 1dzcA12 LYS 115 HD2 -0.15 -0.04 -0.04 -0.04 1.69 1.42 1dzcA12 LYS 115 HD3 -0.60 0.02 -0.10 -0.04 1.68 0.96 1dzcA12 LYS 115 HE2 -0.14 0.01 -0.03 -0.04 2.99 2.79 1dzcA12 LYS 115 HE3 -0.07 -0.01 -0.04 -0.04 2.99 2.83 1dzcA12 HIS 116 H -0.22 0.23 -0.30 -0.55 8.41 7.58 1dzcA12 HIS 116 HA -0.21 0.13 0.67 -0.75 4.63 4.47 1dzcA12 HIS 116 HB2 0.11 0.04 0.11 -0.04 3.26 3.48 1dzcA12 HIS 116 HB3 -0.62 -0.01 0.11 -0.04 3.20 2.64 1dzcA12 HIS 116 HD2 -0.34 0.03 -0.10 -0.04 6.97 6.51 1dzcA12 HIS 116 HE1 0.13 0.04 -0.08 -0.04 7.75 7.80 1dzcA12 ALA 117 H -0.07 0.52 -0.45 -0.55 8.40 7.85 1dzcA12 ALA 117 HA -0.01 -0.01 0.10 -0.75 4.34 3.66 1dzcA12 ALA 117 HB3 -0.06 0.01 0.05 -0.04 1.41 1.37 1dzcA12 GLU 118 H -0.07 0.10 -0.41 -0.55 8.60 7.67 1dzcA12 GLU 118 HA -0.03 0.15 0.35 -0.75 4.29 4.00 1dzcA12 GLU 118 HB2 -0.05 0.04 0.02 -0.04 2.09 2.05 1dzcA12 GLU 118 HB3 -0.05 0.02 0.04 -0.04 1.99 1.95 1dzcA12 GLU 118 HG2 -0.08 0.02 0.03 -0.04 2.34 2.27 1dzcA12 GLU 118 HG3 -0.09 0.02 0.06 -0.04 2.34 2.29 1dzcA12 LYS 119 H -0.11 0.10 -0.11 -0.55 8.42 7.75 1dzcA12 LYS 119 HA 0.01 0.12 0.59 -0.75 4.32 4.28 1dzcA12 LYS 119 HB2 -0.55 0.06 0.16 -0.04 1.87 1.49 1dzcA12 LYS 119 HB3 -0.58 -0.00 0.12 -0.04 1.79 1.28 1dzcA12 LYS 119 HG2 -0.16 0.05 0.03 -0.04 1.46 1.33 1dzcA12 LYS 119 HG3 -0.21 -0.07 -0.05 -0.04 1.46 1.09 1dzcA12 LYS 119 HD2 -0.34 -0.01 0.01 -0.04 1.69 1.30 1dzcA12 LYS 119 HD3 -0.95 -0.04 0.02 -0.04 1.68 0.68 1dzcA12 LYS 119 HE2 -0.37 0.01 0.00 -0.04 2.99 2.59 1dzcA12 LYS 119 HE3 -0.17 0.02 0.01 -0.04 2.99 2.81 1dzcA12 ASN 120 H 0.05 0.20 -0.77 -0.55 8.53 7.46 1dzcA12 ASN 120 HA 0.04 0.04 0.11 -0.75 4.76 4.18 1dzcA12 ASN 120 HB2 0.16 0.07 0.02 -0.04 2.88 3.10 1dzcA12 ASN 120 HB3 0.14 -0.11 0.20 -0.04 2.79 2.97 1dzcA12 ASN 120 HD21 0.01 -0.04 0.01 -0.04 7.03 6.98 1dzcA12 ASN 120 HD22 0.06 0.01 -0.12 -0.04 7.74 7.65 1dzcA12 TRP 121 H 0.36 0.34 -0.25 -0.55 7.97 7.88 1dzcA12 TRP 121 HA 0.11 0.13 0.28 -0.75 4.62 4.39 1dzcA12 TRP 121 HB2 0.08 -0.07 0.06 -0.04 3.23 3.26 1dzcA12 TRP 121 HB3 -0.00 -0.04 -0.09 -0.04 3.23 3.06 1dzcA12 TRP 121 HD1 0.07 0.25 -0.41 -0.04 7.22 7.10 1dzcA12 TRP 121 HE1 0.05 0.05 -0.07 -0.04 10.20 10.18 1dzcA12 TRP 121 HE3 -0.55 -0.01 -0.03 -0.04 7.59 6.96 1dzcA12 TRP 121 HZ2 0.00 0.07 -0.09 -0.04 7.44 7.39 1dzcA12 TRP 121 HZ3 -0.22 -0.25 0.09 -0.04 7.13 6.71 1dzcA12 TRP 121 HH2 -0.03 0.20 -0.36 -0.04 7.19 6.97 1dzcA12 PHE 122 H 0.24 0.18 0.26 -0.55 8.34 8.47 1dzcA12 PHE 122 HA 0.13 0.14 0.54 -0.75 4.62 4.67 1dzcA12 PHE 122 HB2 0.04 -0.19 0.16 -0.04 3.15 3.12 1dzcA12 PHE 122 HB3 0.05 0.15 -0.07 -0.04 3.06 3.15 1dzcA12 PHE 122 HD2 0.13 0.07 -0.00 -0.04 7.28 7.44 1dzcA12 PHE 122 HE2 0.15 0.00 -0.05 -0.04 7.38 7.44 1dzcA12 PHE 122 HZ 0.22 0.01 -0.05 -0.04 7.32 7.46 1dzcA12 VAL 123 H 0.35 0.30 0.25 -0.55 8.24 8.59 1dzcA12 VAL 123 HA 0.09 0.10 0.79 -0.75 4.13 4.36 1dzcA12 VAL 123 HB -0.19 -0.01 -0.07 -0.04 2.12 1.81 1dzcA12 VAL 123 HG13 0.06 0.02 -0.10 -0.04 0.97 0.91 1dzcA12 VAL 123 HG23 -0.21 0.00 0.02 -0.04 0.95 0.72 1dzcA12 GLY 124 H 0.11 0.13 0.01 -0.55 8.43 8.14 1dzcA12 GLY 124 HA2 0.24 0.30 0.62 -0.51 4.01 4.66 1dzcA12 GLY 124 HA3 0.02 0.06 0.06 -0.51 4.01 3.64 1dzcA12 LEU 125 H -0.20 0.33 0.14 -0.55 8.37 8.09 1dzcA12 LEU 125 HA -0.16 0.19 1.05 -0.75 4.35 4.67 1dzcA12 LEU 125 HB2 -0.66 -0.02 -0.01 -0.04 1.64 0.91 1dzcA12 LEU 125 HB3 -0.86 0.01 -0.27 -0.04 1.64 0.48 1dzcA12 LEU 125 HG 0.03 -0.08 -0.34 -0.04 1.64 1.21 1dzcA12 LEU 125 HD13 -0.17 -0.01 -0.36 -0.04 0.93 0.35 1dzcA12 LEU 125 HD23 -0.09 0.00 -0.38 -0.04 0.89 0.39 1dzcA12 LYS 126 H -0.14 0.58 0.35 -0.55 8.42 8.65 1dzcA12 LYS 126 HA -0.07 0.04 0.46 -0.75 4.32 4.00 1dzcA12 LYS 126 HB2 -0.07 0.07 0.06 -0.04 1.87 1.89 1dzcA12 LYS 126 HB3 -0.06 -0.05 0.08 -0.04 1.79 1.72 1dzcA12 LYS 126 HG2 -0.02 -0.12 -0.24 -0.04 1.46 1.04 1dzcA12 LYS 126 HG3 -0.03 -0.03 -0.00 -0.04 1.46 1.36 1dzcA12 LYS 126 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.60 1dzcA12 LYS 126 HD3 -0.04 0.05 -0.04 -0.04 1.68 1.62 1dzcA12 LYS 126 HE2 -0.02 0.04 -0.06 -0.04 2.99 2.91 1dzcA12 LYS 126 HE3 -0.03 -0.04 -0.10 -0.04 2.99 2.78 1dzcA12 LYS 127 H 0.02 0.15 0.14 -0.55 8.42 8.18 1dzcA12 LYS 127 HA 0.37 0.10 0.11 -0.75 4.32 4.13 1dzcA12 LYS 127 HB2 0.02 0.07 0.14 -0.04 1.87 2.06 1dzcA12 LYS 127 HB3 0.04 0.04 0.15 -0.04 1.79 1.98 1dzcA12 LYS 127 HG2 0.02 -0.02 0.09 -0.04 1.46 1.50 1dzcA12 LYS 127 HG3 0.00 0.05 0.05 -0.04 1.46 1.53 1dzcA12 LYS 127 HD2 -0.01 0.06 0.08 -0.04 1.69 1.78 1dzcA12 LYS 127 HD3 -0.00 -0.16 0.10 -0.04 1.68 1.58 1dzcA12 LYS 127 HE2 -0.01 0.04 0.02 -0.04 2.99 3.00 1dzcA12 LYS 127 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1dzcA12 ASN 128 H 0.03 0.05 -0.22 -0.55 8.53 7.85 1dzcA12 ASN 128 HA 0.05 0.11 0.19 -0.75 4.76 4.35 1dzcA12 ASN 128 HB2 0.02 0.04 0.13 -0.04 2.88 3.03 1dzcA12 ASN 128 HB3 0.02 -0.02 0.05 -0.04 2.79 2.80 1dzcA12 ASN 128 HD21 -0.00 -0.03 -0.16 -0.04 7.03 6.79 1dzcA12 ASN 128 HD22 0.01 0.05 -0.05 -0.04 7.74 7.71 1dzcA12 GLY 129 H 0.13 0.45 -0.38 -0.55 8.43 8.08 1dzcA12 GLY 129 HA2 0.01 -0.02 0.12 -0.51 4.01 3.61 1dzcA12 GLY 129 HA3 0.06 0.08 0.24 -0.51 4.01 3.88 1dzcA12 SER 130 H -0.09 0.53 0.08 -0.55 8.46 8.43 1dzcA12 SER 130 HA -0.02 0.16 1.00 -0.75 4.49 4.88 1dzcA12 SER 130 HB2 -0.04 -0.10 -0.06 -0.04 3.95 3.71 1dzcA12 SER 130 HB3 -0.02 0.03 -0.05 -0.04 3.93 3.84 1dzcA12 CYS 131 H -0.02 0.28 0.19 -0.55 8.50 8.40 1dzcA12 CYS 131 HA -0.04 0.20 0.66 -0.75 4.58 4.64 1dzcA12 CYS 131 HB2 -0.00 0.17 0.25 -0.04 2.97 3.34 1dzcA12 CYS 131 HB3 -0.01 -0.08 0.14 -0.04 2.97 2.98 1dzcA12 LYS 132 H -0.07 0.26 0.14 -0.55 8.42 8.19 1dzcA12 LYS 132 HA -0.07 0.12 0.66 -0.75 4.32 4.28 1dzcA12 LYS 132 HB2 -0.05 -0.05 -0.07 -0.04 1.87 1.65 1dzcA12 LYS 132 HB3 -0.08 -0.06 0.10 -0.04 1.79 1.71 1dzcA12 LYS 132 HG2 -0.10 0.07 -0.20 -0.04 1.46 1.19 1dzcA12 LYS 132 HG3 -0.06 0.01 -0.04 -0.04 1.46 1.32 1dzcA12 LYS 132 HD2 -0.07 0.03 -0.09 -0.04 1.69 1.53 1dzcA12 LYS 132 HD3 -0.05 -0.05 -0.05 -0.04 1.68 1.49 1dzcA12 LYS 132 HE2 -0.07 -0.02 -0.06 -0.04 2.99 2.81 1dzcA12 LYS 132 HE3 -0.08 -0.09 -0.06 -0.04 2.99 2.72 1dzcA12 ARG 133 H -0.12 0.38 0.27 -0.55 8.46 8.44 1dzcA12 ARG 133 HA -0.17 0.14 0.70 -0.75 4.34 4.26 1dzcA12 ARG 133 HB2 -0.11 0.35 0.11 -0.04 1.90 2.21 1dzcA12 ARG 133 HB3 -0.03 -0.11 0.08 -0.04 1.80 1.70 1dzcA12 ARG 133 HG2 -0.06 0.31 0.00 -0.04 1.67 1.89 1dzcA12 ARG 133 HG3 -0.06 -0.21 0.08 -0.04 1.67 1.44 1dzcA12 ARG 133 HD2 0.02 -0.06 -0.14 -0.04 3.22 3.00 1dzcA12 ARG 133 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.19 1dzcA12 GLY 134 H -0.38 0.07 0.29 -0.55 8.43 7.85 1dzcA12 GLY 134 HA2 -1.92 -0.08 0.30 -0.51 4.01 1.80 1dzcA12 GLY 134 HA3 -1.00 0.12 0.11 -0.51 4.01 2.73 1dzcA12 PRO 135 HA -0.48 0.18 0.55 -0.51 4.44 4.18 1dzcA12 PRO 135 HB2 0.18 0.05 0.14 -0.04 2.28 2.61 1dzcA12 PRO 135 HB3 0.59 -0.00 0.03 -0.04 2.02 2.60 1dzcA12 PRO 135 HG2 -0.02 0.06 -0.09 -0.04 2.03 1.95 1dzcA12 PRO 135 HG3 0.17 0.02 -0.00 -0.04 2.03 2.18 1dzcA12 PRO 135 HD2 -0.33 0.14 -0.02 -0.04 3.68 3.44 1dzcA12 PRO 135 HD3 -0.54 0.02 0.03 -0.04 3.65 3.12 1dzcA12 ARG 136 H -0.40 0.50 -0.24 -0.55 8.46 7.77 1dzcA12 ARG 136 HA -0.20 0.18 0.81 -0.75 4.34 4.38 1dzcA12 ARG 136 HB2 -0.12 -0.02 0.03 -0.04 1.90 1.74 1dzcA12 ARG 136 HB3 -0.11 -0.05 -0.17 -0.04 1.80 1.43 1dzcA12 ARG 136 HG2 -0.25 0.40 -0.26 -0.04 1.67 1.52 1dzcA12 ARG 136 HG3 -0.15 -0.04 -0.27 -0.04 1.67 1.17 1dzcA12 ARG 136 HD2 -0.10 -0.03 -0.14 -0.04 3.22 2.92 1dzcA12 ARG 136 HD3 -0.16 -0.05 -0.18 -0.04 3.22 2.79 1dzcA12 THR 137 H -0.38 0.17 -0.09 -0.55 8.28 7.43 1dzcA12 THR 137 HA -0.27 0.08 0.64 -0.75 4.39 4.08 1dzcA12 THR 137 HB -0.07 -0.03 -0.26 -0.04 4.32 3.92 1dzcA12 THR 137 HG23 -0.09 -0.03 -0.29 -0.04 1.22 0.78 1dzcA12 HIS 138 H -0.02 0.01 -0.02 -0.55 8.41 7.84 1dzcA12 HIS 138 HA -0.21 -0.04 0.28 -0.75 4.63 3.90 1dzcA12 HIS 138 HB2 0.11 0.01 0.08 -0.04 3.26 3.41 1dzcA12 HIS 138 HB3 0.21 0.08 0.04 -0.04 3.20 3.50 1dzcA12 HIS 138 HD2 0.08 0.07 -0.17 -0.04 6.97 6.91 1dzcA12 HIS 138 HE1 -0.01 -0.04 -0.10 -0.04 7.75 7.55 1dzcA12 TYR 139 H 0.13 0.11 0.11 -0.55 8.29 8.08 1dzcA12 TYR 139 HA -0.28 -0.02 0.48 -0.75 4.56 3.98 1dzcA12 TYR 139 HB2 0.02 0.00 0.15 -0.04 3.06 3.19 1dzcA12 TYR 139 HB3 0.03 0.04 0.13 -0.04 2.98 3.14 1dzcA12 TYR 139 HD2 0.01 0.03 -0.07 -0.04 7.15 7.08 1dzcA12 TYR 139 HE2 0.04 0.03 -0.02 -0.04 6.85 6.85 1dzcA12 GLY 140 H -0.60 0.13 0.12 -0.55 8.43 7.53 1dzcA12 GLY 140 HA2 -0.21 -0.01 0.29 -0.51 4.01 3.56 1dzcA12 GLY 140 HA3 -0.05 0.14 0.38 -0.51 4.01 3.98 1dzcA12 GLN 141 H -0.10 0.48 -0.31 -0.55 8.47 7.99 1dzcA12 GLN 141 HA -0.09 0.04 0.76 -0.75 4.36 4.32 1dzcA12 GLN 141 HB2 -0.09 0.47 0.19 -0.04 2.15 2.68 1dzcA12 GLN 141 HB3 -0.10 -0.25 0.05 -0.04 2.02 1.68 1dzcA12 GLN 141 HG2 0.09 0.01 -0.03 -0.04 2.40 2.42 1dzcA12 GLN 141 HG3 0.04 0.16 0.07 -0.04 2.39 2.61 1dzcA12 GLN 141 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.88 1dzcA12 GLN 141 HE22 0.02 0.03 -0.07 -0.04 7.69 7.64 1dzcA12 LYS 142 H -0.13 0.22 0.19 -0.55 8.42 8.15 1dzcA12 LYS 142 HA -0.26 0.05 0.31 -0.75 4.32 3.67 1dzcA12 LYS 142 HB2 -0.21 0.01 0.10 -0.04 1.87 1.72 1dzcA12 LYS 142 HB3 -0.16 0.06 0.13 -0.04 1.79 1.78 1dzcA12 LYS 142 HG2 -0.13 -0.02 0.04 -0.04 1.46 1.31 1dzcA12 LYS 142 HG3 -0.11 0.13 0.09 -0.04 1.46 1.52 1dzcA12 LYS 142 HD2 -0.10 -0.14 0.23 -0.04 1.69 1.64 1dzcA12 LYS 142 HD3 -0.08 0.03 0.09 -0.04 1.68 1.68 1dzcA12 LYS 142 HE2 -0.09 0.01 0.09 -0.04 2.99 2.96 1dzcA12 LYS 142 HE3 -0.06 0.03 0.10 -0.04 2.99 3.01 1dzcA12 ALA 143 H -0.15 0.09 -0.35 -0.55 8.40 7.44 1dzcA12 ALA 143 HA -0.17 0.03 0.32 -0.75 4.34 3.77 1dzcA12 ALA 143 HB3 -0.13 0.05 0.02 -0.04 1.41 1.30 1dzcA12 ILE 144 H -0.20 0.65 -0.30 -0.55 8.25 7.85 1dzcA12 ILE 144 HA 0.17 0.33 0.61 -0.75 4.18 4.54 1dzcA12 ILE 144 HB -0.19 -0.13 0.06 -0.04 1.89 1.59 1dzcA12 ILE 144 HG12 -0.37 0.26 -0.13 -0.04 1.49 1.21 1dzcA12 ILE 144 HG13 -0.30 0.07 -0.21 -0.04 1.21 0.72 1dzcA12 ILE 144 HG23 -0.30 0.04 -0.36 -0.04 0.93 0.26 1dzcA12 ILE 144 HD13 -0.62 -0.08 -0.14 -0.04 0.88 -0.00 1dzcA12 LEU 145 H -0.31 0.48 -0.32 -0.55 8.37 7.67 1dzcA12 LEU 145 HA -0.23 0.05 0.40 -0.75 4.35 3.82 1dzcA12 LEU 145 HB2 -0.57 0.10 0.23 -0.04 1.64 1.37 1dzcA12 LEU 145 HB3 -1.42 -0.03 0.05 -0.04 1.64 0.20 1dzcA12 LEU 145 HG -0.34 0.04 -0.15 -0.04 1.64 1.15 1dzcA12 LEU 145 HD13 -0.38 0.00 -0.04 -0.04 0.93 0.47 1dzcA12 LEU 145 HD23 -0.23 0.01 -0.18 -0.04 0.89 0.45 1dzcA12 PHE 146 H 0.28 0.38 0.19 -0.55 8.34 8.64 1dzcA12 PHE 146 HA -0.13 0.13 1.07 -0.75 4.62 4.94 1dzcA12 PHE 146 HB2 0.02 0.48 0.18 -0.04 3.15 3.80 1dzcA12 PHE 146 HB3 0.04 -0.07 -0.18 -0.04 3.06 2.80 1dzcA12 PHE 146 HD2 -0.06 0.14 -0.34 -0.04 7.28 6.98 1dzcA12 PHE 146 HE2 -0.07 0.16 -0.26 -0.04 7.38 7.17 1dzcA12 PHE 146 HZ -0.09 -0.14 -0.33 -0.04 7.32 6.72 1dzcA12 LEU 147 H 0.12 0.94 0.38 -0.55 8.37 9.26 1dzcA12 LEU 147 HA 0.15 0.16 0.89 -0.75 4.35 4.81 1dzcA12 LEU 147 HB2 0.40 -0.04 -0.07 -0.04 1.64 1.89 1dzcA12 LEU 147 HB3 0.43 -0.06 0.12 -0.04 1.64 2.08 1dzcA12 LEU 147 HG 0.09 0.09 -0.15 -0.04 1.64 1.63 1dzcA12 LEU 147 HD13 -0.20 0.01 -0.01 -0.04 0.93 0.69 1dzcA12 LEU 147 HD23 0.13 -0.02 -0.07 -0.04 0.89 0.89 1dzcA12 PRO 148 HA 0.13 0.15 0.89 -0.51 4.44 5.10 1dzcA12 PRO 148 HB2 0.11 0.02 0.10 -0.04 2.28 2.46 1dzcA12 PRO 148 HB3 0.16 -0.02 0.07 -0.04 2.02 2.20 1dzcA12 PRO 148 HG2 0.07 0.05 0.22 -0.04 2.03 2.33 1dzcA12 PRO 148 HG3 0.09 0.00 0.11 -0.04 2.03 2.19 1dzcA12 PRO 148 HD2 0.07 0.12 0.35 -0.04 3.68 4.19 1dzcA12 PRO 148 HD3 0.13 0.21 0.17 -0.04 3.65 4.12 1dzcA12 LEU 149 H 0.12 0.38 0.15 -0.55 8.37 8.47 1dzcA12 LEU 149 HA 0.08 0.24 0.81 -0.75 4.35 4.72 1dzcA12 LEU 149 HB2 0.10 -0.02 0.07 -0.04 1.64 1.76 1dzcA12 LEU 149 HB3 0.07 0.04 0.07 -0.04 1.64 1.79 1dzcA12 LEU 149 HG 0.12 0.05 -0.12 -0.04 1.64 1.66 1dzcA12 LEU 149 HD13 0.25 -0.02 -0.03 -0.04 0.93 1.08 1dzcA12 LEU 149 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.81 1dzcA12 PRO 150 HA 0.08 -0.22 0.87 -0.51 4.44 4.65 1dzcA12 PRO 150 HB2 0.05 0.09 0.03 -0.04 2.28 2.40 1dzcA12 PRO 150 HB3 0.06 -0.03 0.12 -0.04 2.02 2.13 1dzcA12 PRO 150 HG2 0.05 0.03 0.09 -0.04 2.03 2.16 1dzcA12 PRO 150 HG3 0.06 0.04 0.04 -0.04 2.03 2.12 1dzcA12 PRO 150 HD2 0.06 0.16 0.14 -0.04 3.68 4.00 1dzcA12 PRO 150 HD3 0.07 0.11 -0.34 -0.04 3.65 3.46 1dzcA12 VAL 151 H 0.05 0.56 0.16 -0.55 8.24 8.46 1dzcA12 VAL 151 HA 0.04 0.16 0.44 -0.75 4.13 4.01 1dzcA12 VAL 151 HB 0.03 -0.08 0.11 -0.04 2.12 2.14 1dzcA12 VAL 151 HG13 0.08 0.08 -0.19 -0.04 0.97 0.90 1dzcA12 VAL 151 HG23 0.06 -0.05 -0.21 -0.04 0.95 0.71 1dzcA12 SER 152 H 0.03 0.19 -0.05 -0.55 8.46 8.08 1dzcA12 SER 152 HA 0.02 0.08 0.39 -0.75 4.49 4.22 1dzcA12 SER 152 HB2 0.01 0.05 0.06 -0.04 3.95 4.03 1dzcA12 SER 152 HB3 0.02 0.04 0.06 -0.04 3.93 4.00 1dzcA12 SER 153 H 0.01 0.10 0.15 -0.55 8.46 8.18 1dzcA12 SER 153 HA 0.01 0.11 0.74 -0.75 4.49 4.60 1dzcA12 SER 153 HB2 0.00 0.02 0.19 -0.04 3.95 4.12 1dzcA12 SER 153 HB3 0.01 0.04 -0.05 -0.04 3.93 3.88 1dzcA12 ASP 154 H 0.01 0.65 0.10 -0.55 8.40 8.62 1dzcA12 ASP 154 HA -0.00 0.22 0.75 -0.75 4.63 4.85 1dzcA12 ASP 154 HB2 0.01 0.07 0.06 -0.04 2.71 2.80 1dzcA12 ASP 154 HB3 -0.01 -0.01 0.04 -0.04 2.70 2.69