============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 7 0.900 9.083 13.725 7.256 -99.200 -91.000 PHE 12 1.000 9.066 0.386 5.773 -99.200 -91.000 PHE 23 1.000 -4.060 -1.210 -6.484 -99.200 -91.000 TYR 35 0.840 -14.908 -0.795 5.795 -99.200 -91.000 TYR 38 0.840 -8.862 -0.141 -6.528 -99.200 -91.000 TYR 46 0.840 9.142 -3.763 -0.259 -99.200 -91.000 PHE 49 1.000 6.465 -11.498 4.164 -99.200 -91.000 PHE 60 1.000 -8.802 -9.542 -3.508 -99.200 -91.000 TYR 62 0.840 -9.981 -5.847 2.459 -99.200 -91.000 TYR 72 0.840 -4.087 2.693 -3.802 -99.200 -91.000 PHE 73 1.000 -10.139 9.294 -6.691 -99.200 -91.000 HIS 74 0.900 -4.861 1.129 -9.914 -99.200 -91.000 HIS 77 0.900 -4.137 3.723 -19.528 -99.200 -91.000 PHE 83 1.000 1.883 2.133 -8.602 -99.200 -91.000 HIS 95 0.900 -8.608 -1.542 6.484 -99.200 -91.000 PHE 101 1.000 6.524 6.665 0.961 -99.200 -91.000 TRP 105 1.040 10.741 -0.909 -5.631 -99.200 -91.000 TRP6 105 1.020 11.028 -0.362 -3.352 -99.200 -91.000 PHE 116 1.000 10.362 3.135 1.497 -99.200 -91.000 TYR 120 0.840 12.459 3.706 4.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d2bA12 CYS 1 HA 0.03 -0.06 0.07 -0.75 4.58 3.86 1d2bA12 CYS 1 HB2 0.05 0.25 -0.23 -0.04 2.97 3.00 1d2bA12 CYS 1 HB3 0.06 -0.09 -0.24 -0.04 2.97 2.66 1d2bA12 THR 2 H -0.00 0.29 -0.02 -0.55 8.28 8.00 1d2bA12 THR 2 HA -0.01 0.19 1.00 -0.75 4.39 4.82 1d2bA12 THR 2 HB -0.05 0.01 -0.02 -0.04 4.32 4.23 1d2bA12 THR 2 HG23 -0.04 -0.01 0.12 -0.04 1.22 1.25 1d2bA12 CYS 3 H -0.01 0.26 -0.06 -0.55 8.50 8.15 1d2bA12 CYS 3 HA -0.01 0.11 0.78 -0.75 4.58 4.71 1d2bA12 CYS 3 HB2 0.00 0.10 -0.01 -0.04 2.97 3.02 1d2bA12 CYS 3 HB3 -0.00 -0.07 0.11 -0.04 2.97 2.97 1d2bA12 VAL 4 H -0.02 0.05 0.12 -0.55 8.24 7.85 1d2bA12 VAL 4 HA -0.04 0.21 0.71 -0.75 4.13 4.26 1d2bA12 VAL 4 HB -0.03 0.02 0.10 -0.04 2.12 2.17 1d2bA12 VAL 4 HG13 -0.02 -0.01 -0.00 -0.04 0.97 0.89 1d2bA12 VAL 4 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.75 1d2bA12 PRO 5 HA -0.09 0.10 0.23 -0.51 4.44 4.17 1d2bA12 PRO 5 HB2 -0.01 -0.05 0.09 -0.04 2.28 2.26 1d2bA12 PRO 5 HB3 -0.14 -0.00 -0.01 -0.04 2.02 1.83 1d2bA12 PRO 5 HG2 -0.04 -0.01 0.07 -0.04 2.03 2.00 1d2bA12 PRO 5 HG3 -0.11 0.07 0.07 -0.04 2.03 2.02 1d2bA12 PRO 5 HD2 -0.03 0.04 0.18 -0.04 3.68 3.82 1d2bA12 PRO 5 HD3 -0.06 0.21 0.20 -0.04 3.65 3.96 1d2bA12 PRO 6 HA 0.02 0.03 0.59 -0.51 4.44 4.57 1d2bA12 PRO 6 HB2 0.12 -0.04 -0.02 -0.04 2.28 2.31 1d2bA12 PRO 6 HB3 0.05 0.04 0.07 -0.04 2.02 2.14 1d2bA12 PRO 6 HG2 0.12 -0.12 -0.08 -0.04 2.03 1.91 1d2bA12 PRO 6 HG3 0.05 0.20 -0.13 -0.04 2.03 2.12 1d2bA12 PRO 6 HD2 0.07 -0.06 -0.11 -0.04 3.68 3.54 1d2bA12 PRO 6 HD3 0.00 0.24 -0.17 -0.04 3.65 3.68 1d2bA12 HIS 7 H -0.00 0.15 0.15 -0.55 8.41 8.17 1d2bA12 HIS 7 HA 0.19 0.09 0.36 -0.75 4.63 4.53 1d2bA12 HIS 7 HB2 0.10 0.01 0.15 -0.04 3.26 3.49 1d2bA12 HIS 7 HB3 0.12 -0.09 0.02 -0.04 3.20 3.21 1d2bA12 HIS 7 HD2 0.11 -0.01 0.06 -0.04 6.97 7.08 1d2bA12 HIS 7 HE1 0.04 0.01 0.01 -0.04 7.75 7.76 1d2bA12 PRO 8 HA 0.18 0.09 0.48 -0.51 4.44 4.69 1d2bA12 PRO 8 HB2 0.22 0.01 0.03 -0.04 2.28 2.50 1d2bA12 PRO 8 HB3 -0.40 0.09 0.10 -0.04 2.02 1.76 1d2bA12 PRO 8 HG2 0.20 -0.08 0.04 -0.04 2.03 2.15 1d2bA12 PRO 8 HG3 0.31 0.04 0.06 -0.04 2.03 2.40 1d2bA12 PRO 8 HD2 0.33 0.15 0.21 -0.04 3.68 4.33 1d2bA12 PRO 8 HD3 0.56 0.21 0.08 -0.04 3.65 4.46 1d2bA12 GLN 9 H 0.18 0.38 -0.49 -0.55 8.47 8.01 1d2bA12 GLN 9 HA 0.13 -0.04 0.12 -0.75 4.36 3.81 1d2bA12 GLN 9 HB2 -0.01 0.23 0.18 -0.04 2.15 2.51 1d2bA12 GLN 9 HB3 -0.07 -0.19 -0.12 -0.04 2.02 1.59 1d2bA12 GLN 9 HG2 -0.27 0.01 -0.09 -0.04 2.40 2.01 1d2bA12 GLN 9 HG3 0.13 -0.29 -0.05 -0.04 2.39 2.14 1d2bA12 GLN 9 HE21 -0.11 -0.01 -0.07 -0.04 6.97 6.73 1d2bA12 GLN 9 HE22 0.02 0.00 -0.06 -0.04 7.69 7.61 1d2bA12 THR 10 H 0.21 0.17 -0.33 -0.55 8.28 7.78 1d2bA12 THR 10 HA 0.12 0.19 0.63 -0.75 4.39 4.58 1d2bA12 THR 10 HB 0.20 0.01 0.10 -0.04 4.32 4.58 1d2bA12 THR 10 HG23 0.12 -0.00 -0.19 -0.04 1.22 1.10 1d2bA12 ALA 11 H 0.23 0.79 0.20 -0.55 8.40 9.08 1d2bA12 ALA 11 HA 0.14 0.03 0.38 -0.75 4.34 4.14 1d2bA12 ALA 11 HB3 0.27 0.02 0.09 -0.04 1.41 1.75 1d2bA12 PHE 12 H 0.29 0.44 -0.24 -0.55 8.34 8.27 1d2bA12 PHE 12 HA 0.00 0.00 0.48 -0.75 4.62 4.35 1d2bA12 PHE 12 HB2 0.18 0.08 0.19 -0.04 3.15 3.56 1d2bA12 PHE 12 HB3 0.20 0.03 0.11 -0.04 3.06 3.35 1d2bA12 PHE 12 HD2 0.00 0.12 -0.08 -0.04 7.28 7.28 1d2bA12 PHE 12 HE2 -0.04 -0.04 -0.21 -0.04 7.38 7.05 1d2bA12 PHE 12 HZ 0.18 0.06 -0.17 -0.04 7.32 7.35 1d2bA12 CYS 13 H 0.29 0.20 -0.15 -0.55 8.50 8.29 1d2bA12 CYS 13 HA 0.17 0.10 0.41 -0.75 4.58 4.51 1d2bA12 CYS 13 HB2 0.16 0.27 0.20 -0.04 2.97 3.56 1d2bA12 CYS 13 HB3 0.10 -0.05 -0.02 -0.04 2.97 2.97 1d2bA12 ASN 14 H 0.10 0.46 -0.33 -0.55 8.53 8.22 1d2bA12 ASN 14 HA 0.05 0.06 0.61 -0.75 4.76 4.72 1d2bA12 ASN 14 HB2 0.08 0.18 0.10 -0.04 2.88 3.20 1d2bA12 ASN 14 HB3 0.06 -0.08 -0.03 -0.04 2.79 2.70 1d2bA12 ASN 14 HD21 0.06 0.02 -0.02 -0.04 7.03 7.04 1d2bA12 ASN 14 HD22 0.04 -0.06 -0.01 -0.04 7.74 7.67 1d2bA12 SER 15 H 0.02 0.26 -0.24 -0.55 8.46 7.96 1d2bA12 SER 15 HA -0.02 -0.14 0.38 -0.75 4.49 3.95 1d2bA12 SER 15 HB2 -0.05 0.68 0.27 -0.04 3.95 4.80 1d2bA12 SER 15 HB3 -0.13 -0.08 -0.11 -0.04 3.93 3.57 1d2bA12 ASP 16 H -0.04 0.03 0.13 -0.55 8.40 7.97 1d2bA12 ASP 16 HA -0.04 0.21 0.50 -0.75 4.63 4.54 1d2bA12 ASP 16 HB2 -0.04 -0.17 0.36 -0.04 2.71 2.82 1d2bA12 ASP 16 HB3 -0.05 -0.05 0.28 -0.04 2.70 2.84 1d2bA12 LEU 17 H -0.11 0.02 -0.53 -0.55 8.37 7.20 1d2bA12 LEU 17 HA -0.14 -0.11 0.27 -0.75 4.35 3.62 1d2bA12 LEU 17 HB2 -0.13 0.33 0.22 -0.04 1.64 2.02 1d2bA12 LEU 17 HB3 -0.10 0.03 0.21 -0.04 1.64 1.74 1d2bA12 LEU 17 HG -0.08 -0.13 -0.42 -0.04 1.64 0.97 1d2bA12 LEU 17 HD13 -0.08 -0.00 -0.21 -0.04 0.93 0.59 1d2bA12 LEU 17 HD23 -0.11 -0.04 -0.03 -0.04 0.89 0.68 1d2bA12 VAL 18 H -0.16 0.19 0.36 -0.55 8.24 8.08 1d2bA12 VAL 18 HA -0.20 0.60 1.25 -0.75 4.13 5.03 1d2bA12 VAL 18 HB -0.42 -0.11 0.06 -0.04 2.12 1.61 1d2bA12 VAL 18 HG13 -0.42 -0.04 -0.26 -0.04 0.97 0.21 1d2bA12 VAL 18 HG23 -0.82 0.00 -0.29 -0.04 0.95 -0.19 1d2bA12 ILE 19 H -0.15 0.72 0.43 -0.55 8.25 8.71 1d2bA12 ILE 19 HA 0.33 -0.08 0.93 -0.75 4.18 4.61 1d2bA12 ILE 19 HB -0.03 0.12 -0.07 -0.04 1.89 1.87 1d2bA12 ILE 19 HG12 -0.10 0.07 -0.20 -0.04 1.49 1.21 1d2bA12 ILE 19 HG13 -0.09 -0.04 -0.02 -0.04 1.21 1.02 1d2bA12 ILE 19 HG23 -0.09 0.01 -0.03 -0.04 0.93 0.78 1d2bA12 ILE 19 HD13 -0.12 -0.00 -0.28 -0.04 0.88 0.44 1d2bA12 ARG 20 H 0.25 0.70 0.44 -0.55 8.46 9.30 1d2bA12 ARG 20 HA -0.07 0.27 1.14 -0.75 4.34 4.92 1d2bA12 ARG 20 HB2 -0.23 0.01 0.27 -0.04 1.90 1.91 1d2bA12 ARG 20 HB3 -0.41 -0.07 0.17 -0.04 1.80 1.45 1d2bA12 ARG 20 HG2 -0.11 0.03 0.11 -0.04 1.67 1.65 1d2bA12 ARG 20 HG3 -0.05 -0.15 0.41 -0.04 1.67 1.85 1d2bA12 ARG 20 HD2 -0.11 -0.04 -0.01 -0.04 3.22 3.02 1d2bA12 ARG 20 HD3 -0.17 -0.03 0.02 -0.04 3.22 2.99 1d2bA12 ALA 21 H 0.06 0.33 0.20 -0.55 8.40 8.44 1d2bA12 ALA 21 HA -0.02 0.06 0.74 -0.75 4.34 4.36 1d2bA12 ALA 21 HB3 -0.13 0.05 -0.36 -0.04 1.41 0.93 1d2bA12 LYS 22 H -0.05 0.67 0.05 -0.55 8.42 8.54 1d2bA12 LYS 22 HA 0.26 0.23 0.70 -0.75 4.32 4.75 1d2bA12 LYS 22 HB2 0.02 0.06 0.04 -0.04 1.87 1.96 1d2bA12 LYS 22 HB3 0.07 0.22 -0.10 -0.04 1.79 1.94 1d2bA12 LYS 22 HG2 0.12 -0.11 -0.73 -0.04 1.46 0.70 1d2bA12 LYS 22 HG3 0.16 0.41 -0.66 -0.04 1.46 1.33 1d2bA12 LYS 22 HD2 0.06 0.10 -0.71 -0.04 1.69 1.10 1d2bA12 LYS 22 HD3 0.05 -0.10 -0.31 -0.04 1.68 1.27 1d2bA12 LYS 22 HE2 0.03 0.13 0.00 -0.04 2.99 3.11 1d2bA12 LYS 22 HE3 0.04 -0.12 0.05 -0.04 2.99 2.92 1d2bA12 PHE 23 H 0.27 0.25 0.11 -0.55 8.34 8.42 1d2bA12 PHE 23 HA -0.21 0.07 0.97 -0.75 4.62 4.70 1d2bA12 PHE 23 HB2 -0.58 -0.00 0.15 -0.04 3.15 2.68 1d2bA12 PHE 23 HB3 -0.37 0.06 0.07 -0.04 3.06 2.78 1d2bA12 PHE 23 HD2 -0.58 0.02 -0.10 -0.04 7.28 6.58 1d2bA12 PHE 23 HE2 -0.71 -0.02 -0.20 -0.04 7.38 6.40 1d2bA12 PHE 23 HZ -1.44 -0.01 -0.22 -0.04 7.32 5.61 1d2bA12 VAL 24 H -0.12 0.28 0.07 -0.55 8.24 7.92 1d2bA12 VAL 24 HA 0.07 0.21 0.81 -0.75 4.13 4.47 1d2bA12 VAL 24 HB -0.01 0.00 0.18 -0.04 2.12 2.25 1d2bA12 VAL 24 HG13 0.02 0.02 -0.11 -0.04 0.97 0.85 1d2bA12 VAL 24 HG23 -0.12 0.00 -0.16 -0.04 0.95 0.63 1d2bA12 GLY 25 H 0.14 0.31 0.04 -0.55 8.43 8.38 1d2bA12 GLY 25 HA2 0.09 0.08 0.46 -0.51 4.01 4.13 1d2bA12 GLY 25 HA3 0.09 0.01 0.37 -0.51 4.01 3.97 1d2bA12 THR 26 H 0.10 0.11 0.16 -0.55 8.28 8.11 1d2bA12 THR 26 HA 0.19 0.19 0.74 -0.75 4.39 4.75 1d2bA12 THR 26 HB 0.02 -0.02 0.04 -0.04 4.32 4.31 1d2bA12 THR 26 HG23 0.00 0.03 0.05 -0.04 1.22 1.26 1d2bA12 PRO 27 HA -0.53 0.55 0.88 -0.51 4.44 4.83 1d2bA12 PRO 27 HB2 -0.64 -0.04 -0.07 -0.04 2.28 1.50 1d2bA12 PRO 27 HB3 -2.67 0.02 0.05 -0.04 2.02 -0.63 1d2bA12 PRO 27 HG2 -0.28 -0.01 0.15 -0.04 2.03 1.85 1d2bA12 PRO 27 HG3 -0.32 0.06 0.12 -0.04 2.03 1.85 1d2bA12 PRO 27 HD2 -0.07 0.06 0.25 -0.04 3.68 3.89 1d2bA12 PRO 27 HD3 0.19 0.18 0.30 -0.04 3.65 4.27 1d2bA12 GLU 28 H -0.23 0.75 0.42 -0.55 8.60 8.99 1d2bA12 GLU 28 HA -0.13 0.15 0.86 -0.75 4.29 4.41 1d2bA12 GLU 28 HB2 -0.14 0.06 0.16 -0.04 2.09 2.13 1d2bA12 GLU 28 HB3 -0.13 -0.05 0.08 -0.04 1.99 1.85 1d2bA12 GLU 28 HG2 -0.09 -0.01 -0.02 -0.04 2.34 2.18 1d2bA12 GLU 28 HG3 -0.08 0.04 -0.08 -0.04 2.34 2.18 1d2bA12 VAL 29 H -0.12 0.25 0.10 -0.55 8.24 7.93 1d2bA12 VAL 29 HA -0.11 0.18 0.93 -0.75 4.13 4.38 1d2bA12 VAL 29 HB -0.09 -0.02 0.14 -0.04 2.12 2.12 1d2bA12 VAL 29 HG13 -0.07 0.04 -0.14 -0.04 0.97 0.75 1d2bA12 VAL 29 HG23 -0.14 -0.02 -0.17 -0.04 0.95 0.58 1d2bA12 ASN 30 H -0.12 0.30 0.18 -0.55 8.53 8.34 1d2bA12 ASN 30 HA -0.08 0.12 0.53 -0.75 4.76 4.57 1d2bA12 ASN 30 HB2 -0.13 0.12 0.09 -0.04 2.88 2.92 1d2bA12 ASN 30 HB3 -0.15 -0.15 -0.01 -0.04 2.79 2.44 1d2bA12 ASN 30 HD21 -0.06 0.04 -0.00 -0.04 7.03 6.97 1d2bA12 ASN 30 HD22 -0.08 0.04 -0.02 -0.04 7.74 7.64 1d2bA12 GLN 31 H -0.06 0.16 0.18 -0.55 8.47 8.20 1d2bA12 GLN 31 HA -0.05 0.19 0.60 -0.75 4.36 4.35 1d2bA12 GLN 31 HB2 -0.04 0.00 0.02 -0.04 2.15 2.09 1d2bA12 GLN 31 HB3 -0.03 0.03 0.14 -0.04 2.02 2.12 1d2bA12 GLN 31 HG2 -0.04 -0.02 0.10 -0.04 2.40 2.39 1d2bA12 GLN 31 HG3 -0.03 0.02 0.04 -0.04 2.39 2.38 1d2bA12 GLN 31 HE21 -0.05 0.08 0.00 -0.04 6.97 6.96 1d2bA12 GLN 31 HE22 -0.05 -0.06 0.04 -0.04 7.69 7.58 1d2bA12 THR 32 H -0.09 -0.03 -0.31 -0.55 8.28 7.31 1d2bA12 THR 32 HA -0.05 0.23 0.66 -0.75 4.39 4.47 1d2bA12 THR 32 HB -0.05 -0.09 -0.07 -0.04 4.32 4.06 1d2bA12 THR 32 HG23 -0.04 0.01 0.12 -0.04 1.22 1.27 1d2bA12 THR 33 H -0.15 0.17 -0.08 -0.55 8.28 7.67 1d2bA12 THR 33 HA -0.35 0.25 0.89 -0.75 4.39 4.42 1d2bA12 THR 33 HB -0.41 0.03 0.06 -0.04 4.32 3.95 1d2bA12 THR 33 HG23 -0.19 0.02 0.24 -0.04 1.22 1.25 1d2bA12 LEU 34 H -0.16 0.18 0.18 -0.55 8.37 8.03 1d2bA12 LEU 34 HA 0.01 0.25 0.35 -0.75 4.35 4.21 1d2bA12 LEU 34 HB2 0.09 0.66 0.42 -0.04 1.64 2.77 1d2bA12 LEU 34 HB3 0.26 -0.07 0.14 -0.04 1.64 1.94 1d2bA12 LEU 34 HG 0.03 -0.03 -0.18 -0.04 1.64 1.42 1d2bA12 LEU 34 HD13 0.10 0.01 -0.03 -0.04 0.93 0.96 1d2bA12 LEU 34 HD23 0.06 -0.01 -0.00 -0.04 0.89 0.90 1d2bA12 TYR 35 H -0.45 0.06 -0.36 -0.55 8.29 6.99 1d2bA12 TYR 35 HA 0.00 -0.08 0.89 -0.75 4.56 4.63 1d2bA12 TYR 35 HB2 -0.02 0.12 -0.06 -0.04 3.06 3.05 1d2bA12 TYR 35 HB3 0.03 -0.04 -0.42 -0.04 2.98 2.51 1d2bA12 TYR 35 HD2 0.07 -0.00 -0.36 -0.04 7.15 6.81 1d2bA12 TYR 35 HE2 0.08 0.00 -0.03 -0.04 6.85 6.86 1d2bA12 GLN 36 H 0.10 0.81 0.32 -0.55 8.47 9.15 1d2bA12 GLN 36 HA -0.09 0.25 1.01 -0.75 4.36 4.77 1d2bA12 GLN 36 HB2 -0.05 0.01 -0.08 -0.04 2.15 1.99 1d2bA12 GLN 36 HB3 -0.16 -0.12 -0.03 -0.04 2.02 1.66 1d2bA12 GLN 36 HG2 -0.12 -0.07 -0.14 -0.04 2.40 2.04 1d2bA12 GLN 36 HG3 -0.06 0.00 -0.62 -0.04 2.39 1.67 1d2bA12 GLN 36 HE21 -0.17 0.01 -0.18 -0.04 6.97 6.59 1d2bA12 GLN 36 HE22 -0.12 -0.01 -0.13 -0.04 7.69 7.39 1d2bA12 ARG 37 H -0.20 0.23 0.23 -0.55 8.46 8.17 1d2bA12 ARG 37 HA -0.33 0.36 0.88 -0.75 4.34 4.49 1d2bA12 ARG 37 HB2 -0.26 -0.01 -0.04 -0.04 1.90 1.55 1d2bA12 ARG 37 HB3 -0.27 -0.01 -0.07 -0.04 1.80 1.41 1d2bA12 ARG 37 HG2 -0.82 -0.04 -0.08 -0.04 1.67 0.70 1d2bA12 ARG 37 HG3 -1.30 0.14 0.04 -0.04 1.67 0.51 1d2bA12 ARG 37 HD2 -0.35 0.04 -0.10 -0.04 3.22 2.77 1d2bA12 ARG 37 HD3 -0.22 -0.04 -0.17 -0.04 3.22 2.75 1d2bA12 TYR 38 H -0.03 0.38 0.25 -0.55 8.29 8.34 1d2bA12 TYR 38 HA 0.05 0.22 0.72 -0.75 4.56 4.80 1d2bA12 TYR 38 HB2 0.03 0.02 -0.02 -0.04 3.06 3.04 1d2bA12 TYR 38 HB3 0.08 0.06 -0.18 -0.04 2.98 2.89 1d2bA12 TYR 38 HD2 0.14 0.02 -0.11 -0.04 7.15 7.15 1d2bA12 TYR 38 HE2 0.11 0.11 0.10 -0.04 6.85 7.13 1d2bA12 GLU 39 H 0.26 0.20 -0.05 -0.55 8.60 8.46 1d2bA12 GLU 39 HA -0.62 0.30 0.98 -0.75 4.29 4.19 1d2bA12 GLU 39 HB2 0.22 -0.00 0.00 -0.04 2.09 2.27 1d2bA12 GLU 39 HB3 -0.02 -0.11 -0.11 -0.04 1.99 1.71 1d2bA12 GLU 39 HG2 -0.33 0.00 -0.16 -0.04 2.34 1.82 1d2bA12 GLU 39 HG3 -1.25 0.09 0.07 -0.04 2.34 1.21 1d2bA12 ILE 40 H -0.63 0.82 0.28 -0.55 8.25 8.17 1d2bA12 ILE 40 HA -0.42 -0.27 1.01 -0.75 4.18 3.75 1d2bA12 ILE 40 HB -0.56 0.07 -0.35 -0.04 1.89 1.01 1d2bA12 ILE 40 HG12 -0.57 -0.08 -0.56 -0.04 1.49 0.23 1d2bA12 ILE 40 HG13 -0.46 0.12 -0.32 -0.04 1.21 0.51 1d2bA12 ILE 40 HG23 -1.95 0.07 -0.33 -0.04 0.93 -1.33 1d2bA12 ILE 40 HD13 -0.35 0.00 -0.42 -0.04 0.88 0.08 1d2bA12 LYS 41 H -0.19 0.27 0.12 -0.55 8.42 8.07 1d2bA12 LYS 41 HA -0.13 0.07 0.52 -0.75 4.32 4.02 1d2bA12 LYS 41 HB2 -0.04 0.02 -0.06 -0.04 1.87 1.75 1d2bA12 LYS 41 HB3 -0.03 -0.06 0.12 -0.04 1.79 1.78 1d2bA12 LYS 41 HG2 -0.06 0.00 0.00 -0.04 1.46 1.37 1d2bA12 LYS 41 HG3 -0.02 0.00 -0.04 -0.04 1.46 1.36 1d2bA12 LYS 41 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 1d2bA12 LYS 41 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 1d2bA12 LYS 41 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.86 1d2bA12 LYS 41 HE3 -0.05 0.09 -0.11 -0.04 2.99 2.88 1d2bA12 MET 42 H -0.16 0.41 0.30 -0.55 8.47 8.47 1d2bA12 MET 42 HA -0.12 -0.10 0.35 -0.75 4.52 3.89 1d2bA12 MET 42 HB2 -0.15 0.15 0.09 -0.04 2.15 2.20 1d2bA12 MET 42 HB3 -0.11 -0.03 0.19 -0.04 2.03 2.04 1d2bA12 MET 42 HG2 -0.08 0.07 -0.07 -0.04 2.63 2.51 1d2bA12 MET 42 HG3 -0.07 0.00 -0.54 -0.04 2.56 1.91 1d2bA12 MET 42 HE3 -0.05 -0.06 -0.48 -0.04 2.10 1.46 1d2bA12 THR 43 H -0.05 0.27 0.58 -0.55 8.28 8.53 1d2bA12 THR 43 HA -0.03 0.10 0.63 -0.75 4.39 4.34 1d2bA12 THR 43 HB -0.05 -0.00 0.09 -0.04 4.32 4.31 1d2bA12 THR 43 HG23 -0.03 -0.02 -0.04 -0.04 1.22 1.09 1d2bA12 LYS 44 H -0.05 0.60 0.34 -0.55 8.42 8.75 1d2bA12 LYS 44 HA -0.04 0.12 0.64 -0.75 4.32 4.30 1d2bA12 LYS 44 HB2 -0.14 -0.07 -0.11 -0.04 1.87 1.51 1d2bA12 LYS 44 HB3 -0.30 0.01 -0.05 -0.04 1.79 1.40 1d2bA12 LYS 44 HG2 -0.07 -0.01 0.13 -0.04 1.46 1.47 1d2bA12 LYS 44 HG3 -0.06 0.12 0.07 -0.04 1.46 1.55 1d2bA12 LYS 44 HD2 -0.07 -0.01 0.01 -0.04 1.69 1.58 1d2bA12 LYS 44 HD3 -0.15 -0.05 -0.02 -0.04 1.68 1.42 1d2bA12 LYS 44 HE2 -0.14 0.04 0.04 -0.04 2.99 2.89 1d2bA12 LYS 44 HE3 -0.10 -0.02 0.02 -0.04 2.99 2.85 1d2bA12 MET 45 H 0.08 0.18 0.15 -0.55 8.47 8.33 1d2bA12 MET 45 HA 0.03 0.02 0.89 -0.75 4.52 4.71 1d2bA12 MET 45 HB2 -0.08 -0.01 0.01 -0.04 2.15 2.03 1d2bA12 MET 45 HB3 -0.35 0.02 -0.18 -0.04 2.03 1.48 1d2bA12 MET 45 HG2 -0.35 0.03 -0.15 -0.04 2.63 2.13 1d2bA12 MET 45 HG3 -0.13 0.00 -0.17 -0.04 2.56 2.22 1d2bA12 MET 45 HE3 0.11 -0.02 0.04 -0.04 2.10 2.19 1d2bA12 TYR 46 H 0.28 0.47 0.56 -0.55 8.29 9.05 1d2bA12 TYR 46 HA 0.12 0.18 0.85 -0.75 4.56 4.96 1d2bA12 TYR 46 HB2 -0.03 0.04 -0.04 -0.04 3.06 2.99 1d2bA12 TYR 46 HB3 0.23 0.07 -0.06 -0.04 2.98 3.18 1d2bA12 TYR 46 HD2 0.00 -0.01 -0.09 -0.04 7.15 7.01 1d2bA12 TYR 46 HE2 -0.31 -0.00 0.07 -0.04 6.85 6.56 1d2bA12 LYS 47 H 0.04 0.80 0.43 -0.55 8.42 9.14 1d2bA12 LYS 47 HA 0.12 0.12 0.86 -0.75 4.32 4.67 1d2bA12 LYS 47 HB2 -0.15 0.00 0.02 -0.04 1.87 1.71 1d2bA12 LYS 47 HB3 -0.10 0.01 0.02 -0.04 1.79 1.67 1d2bA12 LYS 47 HG2 0.13 0.10 -0.03 -0.04 1.46 1.61 1d2bA12 LYS 47 HG3 -0.03 0.16 -0.06 -0.04 1.46 1.48 1d2bA12 LYS 47 HD2 0.07 -0.30 0.18 -0.04 1.69 1.60 1d2bA12 LYS 47 HD3 0.08 0.06 0.04 -0.04 1.68 1.82 1d2bA12 LYS 47 HE2 -0.04 0.09 -0.20 -0.04 2.99 2.80 1d2bA12 LYS 47 HE3 -0.01 -0.17 0.01 -0.04 2.99 2.78 1d2bA12 GLY 48 H 0.00 0.04 0.19 -0.55 8.43 8.12 1d2bA12 GLY 48 HA2 -0.13 0.16 0.41 -0.51 4.01 3.94 1d2bA12 GLY 48 HA3 -0.30 0.24 0.64 -0.51 4.01 4.08 1d2bA12 PHE 49 H -0.01 0.14 0.08 -0.55 8.34 7.99 1d2bA12 PHE 49 HA -0.02 -0.02 0.33 -0.75 4.62 4.16 1d2bA12 PHE 49 HB2 -0.01 0.08 0.01 -0.04 3.15 3.18 1d2bA12 PHE 49 HB3 -0.01 0.10 0.12 -0.04 3.06 3.23 1d2bA12 PHE 49 HD2 -0.02 0.09 -0.13 -0.04 7.28 7.18 1d2bA12 PHE 49 HE2 -0.04 0.09 -0.17 -0.04 7.38 7.22 1d2bA12 PHE 49 HZ -0.07 -0.05 0.05 -0.04 7.32 7.21 1d2bA12 GLN 50 H 0.04 -0.24 -0.78 -0.55 8.47 6.95 1d2bA12 GLN 50 HA 0.06 0.24 0.67 -0.75 4.36 4.58 1d2bA12 GLN 50 HB2 0.05 0.07 0.05 -0.04 2.15 2.27 1d2bA12 GLN 50 HB3 0.06 -0.13 0.08 -0.04 2.02 1.99 1d2bA12 GLN 50 HG2 0.01 0.04 0.02 -0.04 2.40 2.43 1d2bA12 GLN 50 HG3 0.00 0.11 -0.26 -0.04 2.39 2.20 1d2bA12 GLN 50 HE21 0.01 0.04 0.00 -0.04 6.97 6.99 1d2bA12 GLN 50 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.65 1d2bA12 ALA 51 H -0.02 -0.11 -0.11 -0.55 8.40 7.62 1d2bA12 ALA 51 HA -0.02 0.06 0.39 -0.75 4.34 4.02 1d2bA12 ALA 51 HB3 -0.06 0.02 0.10 -0.04 1.41 1.43 1d2bA12 LEU 52 H -0.05 0.60 -0.03 -0.55 8.37 8.35 1d2bA12 LEU 52 HA -0.01 0.22 0.87 -0.75 4.35 4.68 1d2bA12 LEU 52 HB2 -0.07 -0.23 0.12 -0.04 1.64 1.42 1d2bA12 LEU 52 HB3 -0.03 -0.03 0.09 -0.04 1.64 1.63 1d2bA12 LEU 52 HG -0.06 -0.07 -0.27 -0.04 1.64 1.20 1d2bA12 LEU 52 HD13 -0.13 0.07 -0.01 -0.04 0.93 0.82 1d2bA12 LEU 52 HD23 -0.05 0.03 0.04 -0.04 0.89 0.87 1d2bA12 GLY 53 H 0.02 0.09 -0.07 -0.55 8.43 7.93 1d2bA12 GLY 53 HA2 0.19 0.12 0.38 -0.51 4.01 4.19 1d2bA12 GLY 53 HA3 0.08 0.20 0.59 -0.51 4.01 4.37 1d2bA12 ASP 54 H 0.05 0.19 0.01 -0.55 8.40 8.11 1d2bA12 ASP 54 HA 0.09 0.16 0.73 -0.75 4.63 4.86 1d2bA12 ASP 54 HB2 0.03 0.00 0.02 -0.04 2.71 2.73 1d2bA12 ASP 54 HB3 0.03 0.09 0.06 -0.04 2.70 2.84 1d2bA12 ALA 55 H 0.19 0.31 0.18 -0.55 8.40 8.54 1d2bA12 ALA 55 HA 0.09 0.03 0.20 -0.75 4.34 3.91 1d2bA12 ALA 55 HB3 0.25 0.03 0.11 -0.04 1.41 1.77 1d2bA12 ALA 56 H 0.02 0.12 -1.22 -0.55 8.40 6.77 1d2bA12 ALA 56 HA -0.03 0.26 0.87 -0.75 4.34 4.69 1d2bA12 ALA 56 HB3 -0.00 0.01 0.00 -0.04 1.41 1.38 1d2bA12 ASP 57 H -0.05 0.31 -0.11 -0.55 8.40 8.01 1d2bA12 ASP 57 HA -0.01 0.17 0.76 -0.75 4.63 4.80 1d2bA12 ASP 57 HB2 -0.04 0.14 0.16 -0.04 2.71 2.93 1d2bA12 ASP 57 HB3 -0.06 0.01 0.15 -0.04 2.70 2.76 1d2bA12 ILE 58 H -0.05 0.16 -0.70 -0.55 8.25 7.11 1d2bA12 ILE 58 HA -0.02 0.16 0.72 -0.75 4.18 4.28 1d2bA12 ILE 58 HB -0.12 -0.00 0.06 -0.04 1.89 1.79 1d2bA12 ILE 58 HG12 -0.14 0.07 -0.17 -0.04 1.49 1.21 1d2bA12 ILE 58 HG13 -0.12 -0.10 -1.30 -0.04 1.21 -0.35 1d2bA12 ILE 58 HG23 -0.09 0.01 -0.10 -0.04 0.93 0.71 1d2bA12 ILE 58 HD13 -0.25 -0.02 -0.23 -0.04 0.88 0.35 1d2bA12 ARG 59 H 0.08 0.17 0.00 -0.55 8.46 8.15 1d2bA12 ARG 59 HA -0.26 0.32 1.02 -0.75 4.34 4.67 1d2bA12 ARG 59 HB2 -0.11 -0.00 0.00 -0.04 1.90 1.75 1d2bA12 ARG 59 HB3 -0.38 0.02 0.17 -0.04 1.80 1.57 1d2bA12 ARG 59 HG2 -0.05 -0.09 -0.34 -0.04 1.67 1.15 1d2bA12 ARG 59 HG3 0.08 0.02 -0.04 -0.04 1.67 1.70 1d2bA12 ARG 59 HD2 -0.08 -0.01 0.03 -0.04 3.22 3.12 1d2bA12 ARG 59 HD3 -0.02 0.06 0.02 -0.04 3.22 3.24 1d2bA12 PHE 60 H 0.17 0.12 0.08 -0.55 8.34 8.15 1d2bA12 PHE 60 HA -0.14 0.25 0.78 -0.75 4.62 4.76 1d2bA12 PHE 60 HB2 0.07 -0.07 -0.02 -0.04 3.15 3.09 1d2bA12 PHE 60 HB3 -0.21 0.07 0.06 -0.04 3.06 2.94 1d2bA12 PHE 60 HD2 -0.03 -0.05 -0.34 -0.04 7.28 6.82 1d2bA12 PHE 60 HE2 -0.02 -0.01 -0.07 -0.04 7.38 7.23 1d2bA12 PHE 60 HZ -0.02 0.00 -0.04 -0.04 7.32 7.22 1d2bA12 VAL 61 H -0.01 0.44 0.13 -0.55 8.24 8.25 1d2bA12 VAL 61 HA 0.13 0.15 0.73 -0.75 4.13 4.39 1d2bA12 VAL 61 HB -0.10 0.05 -0.22 -0.04 2.12 1.80 1d2bA12 VAL 61 HG13 -0.35 0.02 -0.37 -0.04 0.97 0.22 1d2bA12 VAL 61 HG23 -0.03 -0.03 -0.15 -0.04 0.95 0.71 1d2bA12 TYR 62 H 0.29 0.49 -0.02 -0.55 8.29 8.50 1d2bA12 TYR 62 HA -0.10 0.31 1.05 -0.75 4.56 5.07 1d2bA12 TYR 62 HB2 -0.63 0.27 0.26 -0.04 3.06 2.92 1d2bA12 TYR 62 HB3 -0.35 -0.04 0.07 -0.04 2.98 2.62 1d2bA12 TYR 62 HD2 0.01 -0.03 -0.11 -0.04 7.15 6.98 1d2bA12 TYR 62 HE2 0.04 0.01 -0.09 -0.04 6.85 6.77 1d2bA12 THR 63 H -0.02 0.22 0.06 -0.55 8.28 8.00 1d2bA12 THR 63 HA -0.02 0.21 1.01 -0.75 4.39 4.84 1d2bA12 THR 63 HB 0.10 -0.05 -0.13 -0.04 4.32 4.20 1d2bA12 THR 63 HG23 0.13 -0.13 -0.26 -0.04 1.22 0.92 1d2bA12 PRO 64 HA 0.25 0.16 0.82 -0.51 4.44 5.15 1d2bA12 PRO 64 HB2 0.10 -0.18 0.11 -0.04 2.28 2.26 1d2bA12 PRO 64 HB3 0.14 0.16 0.18 -0.04 2.02 2.45 1d2bA12 PRO 64 HG2 0.10 -0.01 0.14 -0.04 2.03 2.21 1d2bA12 PRO 64 HG3 0.12 0.08 0.11 -0.04 2.03 2.30 1d2bA12 PRO 64 HD2 0.10 0.05 0.37 -0.04 3.68 4.16 1d2bA12 PRO 64 HD3 0.10 0.19 0.31 -0.04 3.65 4.21 1d2bA12 ALA 65 H 0.11 0.57 -1.98 -0.55 8.40 6.55 1d2bA12 ALA 65 HA 0.02 0.12 0.68 -0.75 4.34 4.40 1d2bA12 ALA 65 HB3 -0.04 -0.04 -0.20 -0.04 1.41 1.09 1d2bA12 MET 66 H 0.04 0.25 -0.01 -0.55 8.47 8.19 1d2bA12 MET 66 HA 0.01 0.17 0.71 -0.75 4.52 4.66 1d2bA12 MET 66 HB2 0.05 -0.02 -0.26 -0.04 2.15 1.87 1d2bA12 MET 66 HB3 0.04 0.09 -0.20 -0.04 2.03 1.91 1d2bA12 MET 66 HG2 0.02 0.02 0.13 -0.04 2.63 2.76 1d2bA12 MET 66 HG3 0.04 0.02 -0.04 -0.04 2.56 2.53 1d2bA12 MET 66 HE3 0.01 0.02 0.10 -0.04 2.10 2.20 1d2bA12 GLU 67 H 0.02 0.17 0.09 -0.55 8.60 8.33 1d2bA12 GLU 67 HA 0.03 0.01 0.43 -0.75 4.29 4.01 1d2bA12 GLU 67 HB2 0.01 -0.00 0.15 -0.04 2.09 2.21 1d2bA12 GLU 67 HB3 0.02 0.04 0.12 -0.04 1.99 2.13 1d2bA12 GLU 67 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 1d2bA12 GLU 67 HG3 0.02 0.04 -0.05 -0.04 2.34 2.31 1d2bA12 SER 68 H 0.06 0.12 0.25 -0.55 8.46 8.35 1d2bA12 SER 68 HA 0.07 0.02 0.35 -0.75 4.49 4.17 1d2bA12 SER 68 HB2 0.03 -0.11 -0.15 -0.04 3.95 3.68 1d2bA12 SER 68 HB3 0.03 0.23 0.23 -0.04 3.93 4.38 1d2bA12 VAL 69 H 0.07 0.42 -0.24 -0.55 8.24 7.93 1d2bA12 VAL 69 HA 0.06 0.11 0.29 -0.75 4.13 3.83 1d2bA12 VAL 69 HB 0.05 -0.05 -0.01 -0.04 2.12 2.08 1d2bA12 VAL 69 HG13 0.07 0.15 -0.28 -0.04 0.97 0.86 1d2bA12 VAL 69 HG23 0.07 0.04 -0.02 -0.04 0.95 1.00 1d2bA12 CYS 70 H 0.08 0.05 0.11 -0.55 8.50 8.20 1d2bA12 CYS 70 HA 0.12 0.25 0.70 -0.75 4.58 4.89 1d2bA12 CYS 70 HB2 0.09 -0.23 0.14 -0.04 2.97 2.93 1d2bA12 CYS 70 HB3 0.06 0.50 0.17 -0.04 2.97 3.66 1d2bA12 GLY 71 H 0.10 0.06 0.19 -0.55 8.43 8.24 1d2bA12 GLY 71 HA2 0.11 0.08 0.28 -0.51 4.01 3.97 1d2bA12 GLY 71 HA3 0.09 0.02 0.37 -0.51 4.01 3.98 1d2bA12 TYR 72 H 0.12 0.18 0.03 -0.55 8.29 8.06 1d2bA12 TYR 72 HA 0.06 0.07 0.29 -0.75 4.56 4.22 1d2bA12 TYR 72 HB2 0.09 0.15 -0.44 -0.04 3.06 2.82 1d2bA12 TYR 72 HB3 0.18 -0.05 -0.09 -0.04 2.98 2.98 1d2bA12 TYR 72 HD2 -0.23 -0.03 -0.19 -0.04 7.15 6.66 1d2bA12 TYR 72 HE2 -0.70 -0.01 -0.17 -0.04 6.85 5.93 1d2bA12 PHE 73 H 0.13 0.23 0.01 -0.55 8.34 8.15 1d2bA12 PHE 73 HA 0.01 0.04 0.48 -0.75 4.62 4.40 1d2bA12 PHE 73 HB2 -0.11 0.04 0.18 -0.04 3.15 3.22 1d2bA12 PHE 73 HB3 -0.11 -0.01 0.06 -0.04 3.06 2.96 1d2bA12 PHE 73 HD2 -0.03 0.06 -0.01 -0.04 7.28 7.26 1d2bA12 PHE 73 HE2 -0.01 0.03 -0.03 -0.04 7.38 7.32 1d2bA12 PHE 73 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.21 1d2bA12 HIS 74 H 0.03 0.29 0.31 -0.55 8.41 8.50 1d2bA12 HIS 74 HA -0.36 0.13 0.86 -0.75 4.63 4.51 1d2bA12 HIS 74 HB2 -0.63 0.02 -0.08 -0.04 3.26 2.53 1d2bA12 HIS 74 HB3 -0.64 0.05 0.17 -0.04 3.20 2.73 1d2bA12 HIS 74 HD2 -0.52 0.02 -0.07 -0.04 6.97 6.35 1d2bA12 HIS 74 HE1 -0.02 0.08 -0.01 -0.04 7.75 7.76 1d2bA12 ARG 75 H -0.22 0.24 0.01 -0.55 8.46 7.94 1d2bA12 ARG 75 HA -0.33 0.22 0.85 -0.75 4.34 4.32 1d2bA12 ARG 75 HB2 -0.11 -0.03 0.18 -0.04 1.90 1.90 1d2bA12 ARG 75 HB3 -0.08 0.04 -0.03 -0.04 1.80 1.69 1d2bA12 ARG 75 HG2 -0.08 0.01 0.07 -0.04 1.67 1.63 1d2bA12 ARG 75 HG3 -0.05 -0.00 0.03 -0.04 1.67 1.61 1d2bA12 ARG 75 HD2 0.04 -0.06 -0.48 -0.04 3.22 2.68 1d2bA12 ARG 75 HD3 -0.03 0.32 -0.18 -0.04 3.22 3.29 1d2bA12 SER 76 H -0.89 0.26 -0.20 -0.55 8.46 7.08 1d2bA12 SER 76 HA 0.00 0.14 1.02 -0.75 4.49 4.90 1d2bA12 SER 76 HB2 0.25 -0.02 0.03 -0.04 3.95 4.17 1d2bA12 SER 76 HB3 0.30 0.12 -0.06 -0.04 3.93 4.26 1d2bA12 HIS 77 H 0.08 0.16 0.11 -0.55 8.41 8.22 1d2bA12 HIS 77 HA 0.01 0.11 0.41 -0.75 4.63 4.41 1d2bA12 HIS 77 HB2 0.02 -0.02 0.18 -0.04 3.26 3.40 1d2bA12 HIS 77 HB3 0.03 0.01 -0.05 -0.04 3.20 3.14 1d2bA12 HIS 77 HD2 0.01 0.01 0.02 -0.04 6.97 6.97 1d2bA12 HIS 77 HE1 0.00 0.01 -0.00 -0.04 7.75 7.71 1d2bA12 ASN 78 H 0.17 0.04 0.01 -0.55 8.53 8.20 1d2bA12 ASN 78 HA 0.11 0.07 0.55 -0.75 4.76 4.74 1d2bA12 ASN 78 HB2 0.09 0.03 0.14 -0.04 2.88 3.10 1d2bA12 ASN 78 HB3 0.10 -0.01 0.14 -0.04 2.79 2.98 1d2bA12 ASN 78 HD21 0.04 0.02 0.01 -0.04 7.03 7.06 1d2bA12 ASN 78 HD22 0.04 0.04 -0.03 -0.04 7.74 7.75 1d2bA12 ARG 79 H 0.10 0.20 0.26 -0.55 8.46 8.47 1d2bA12 ARG 79 HA 0.17 0.25 0.55 -0.75 4.34 4.55 1d2bA12 ARG 79 HB2 0.08 0.02 0.15 -0.04 1.90 2.11 1d2bA12 ARG 79 HB3 0.11 0.08 0.16 -0.04 1.80 2.11 1d2bA12 ARG 79 HG2 0.07 -0.15 0.12 -0.04 1.67 1.68 1d2bA12 ARG 79 HG3 0.06 -0.00 -0.07 -0.04 1.67 1.61 1d2bA12 ARG 79 HD2 0.08 0.08 0.08 -0.04 3.22 3.42 1d2bA12 ARG 79 HD3 0.06 -0.03 0.04 -0.04 3.22 3.25 1d2bA12 SER 80 H 0.09 -0.05 -0.39 -0.55 8.46 7.56 1d2bA12 SER 80 HA 0.06 0.25 0.71 -0.75 4.49 4.76 1d2bA12 SER 80 HB2 0.04 0.02 0.11 -0.04 3.95 4.08 1d2bA12 SER 80 HB3 0.04 0.01 -0.03 -0.04 3.93 3.92 1d2bA12 GLU 81 H 0.12 0.27 -0.38 -0.55 8.60 8.06 1d2bA12 GLU 81 HA 0.03 0.04 0.69 -0.75 4.29 4.29 1d2bA12 GLU 81 HB2 0.06 -0.13 0.10 -0.04 2.09 2.09 1d2bA12 GLU 81 HB3 0.11 0.10 0.15 -0.04 1.99 2.30 1d2bA12 GLU 81 HG2 -0.19 0.14 -0.02 -0.04 2.34 2.23 1d2bA12 GLU 81 HG3 -0.03 -0.04 0.06 -0.04 2.34 2.28 1d2bA12 GLU 82 H 0.02 0.06 0.16 -0.55 8.60 8.29 1d2bA12 GLU 82 HA 0.10 0.16 0.16 -0.75 4.29 3.96 1d2bA12 GLU 82 HB2 0.10 -0.11 0.07 -0.04 2.09 2.10 1d2bA12 GLU 82 HB3 0.05 -0.04 0.11 -0.04 1.99 2.07 1d2bA12 GLU 82 HG2 0.03 0.01 -0.02 -0.04 2.34 2.33 1d2bA12 GLU 82 HG3 0.05 0.10 -0.07 -0.04 2.34 2.38 1d2bA12 PHE 83 H 0.14 0.12 0.31 -0.55 8.34 8.35 1d2bA12 PHE 83 HA 0.17 -0.19 0.73 -0.75 4.62 4.58 1d2bA12 PHE 83 HB2 0.12 0.39 -0.04 -0.04 3.15 3.58 1d2bA12 PHE 83 HB3 0.14 0.02 -0.07 -0.04 3.06 3.10 1d2bA12 PHE 83 HD2 0.14 -0.01 -0.36 -0.04 7.28 7.01 1d2bA12 PHE 83 HE2 0.10 -0.01 -0.01 -0.04 7.38 7.42 1d2bA12 PHE 83 HZ 0.07 -0.03 -0.02 -0.04 7.32 7.29 1d2bA12 LEU 84 H 0.47 0.38 0.15 -0.55 8.37 8.82 1d2bA12 LEU 84 HA -0.07 0.11 0.97 -0.75 4.35 4.61 1d2bA12 LEU 84 HB2 0.45 -0.13 -0.07 -0.04 1.64 1.84 1d2bA12 LEU 84 HB3 0.29 0.09 0.17 -0.04 1.64 2.14 1d2bA12 LEU 84 HG -0.01 -0.03 -0.08 -0.04 1.64 1.48 1d2bA12 LEU 84 HD13 -0.06 -0.00 -0.29 -0.04 0.93 0.53 1d2bA12 LEU 84 HD23 -0.63 -0.02 -0.04 -0.04 0.89 0.16 1d2bA12 ILE 85 H -0.15 0.35 0.18 -0.55 8.25 8.08 1d2bA12 ILE 85 HA 0.07 0.20 1.06 -0.75 4.18 4.75 1d2bA12 ILE 85 HB -0.06 0.06 0.16 -0.04 1.89 2.01 1d2bA12 ILE 85 HG12 0.10 0.04 -0.22 -0.04 1.49 1.37 1d2bA12 ILE 85 HG13 0.09 -0.17 -0.81 -0.04 1.21 0.29 1d2bA12 ILE 85 HG23 -0.02 0.01 -0.29 -0.04 0.93 0.58 1d2bA12 ILE 85 HD13 -0.07 -0.03 -0.31 -0.04 0.88 0.43 1d2bA12 ALA 86 H 0.07 0.47 0.26 -0.55 8.40 8.65 1d2bA12 ALA 86 HA -0.18 0.08 0.93 -0.75 4.34 4.42 1d2bA12 ALA 86 HB3 -0.01 0.05 0.11 -0.04 1.41 1.53 1d2bA12 GLY 87 H -0.10 1.07 0.55 -0.55 8.43 9.40 1d2bA12 GLY 87 HA2 0.02 -0.04 0.73 -0.51 4.01 4.20 1d2bA12 GLY 87 HA3 0.01 0.07 0.39 -0.51 4.01 3.96 1d2bA12 LYS 88 H 0.01 0.16 0.25 -0.55 8.42 8.29 1d2bA12 LYS 88 HA -0.05 -0.05 0.77 -0.75 4.32 4.24 1d2bA12 LYS 88 HB2 -0.02 0.05 0.09 -0.04 1.87 1.94 1d2bA12 LYS 88 HB3 -0.05 0.04 0.23 -0.04 1.79 1.98 1d2bA12 LYS 88 HG2 -0.02 -0.38 0.29 -0.04 1.46 1.30 1d2bA12 LYS 88 HG3 -0.00 0.00 0.08 -0.04 1.46 1.50 1d2bA12 LYS 88 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.63 1d2bA12 LYS 88 HD3 -0.02 0.10 0.08 -0.04 1.68 1.80 1d2bA12 LYS 88 HE2 0.01 0.17 -0.09 -0.04 2.99 3.04 1d2bA12 LYS 88 HE3 0.02 -0.10 -0.27 -0.04 2.99 2.59 1d2bA12 LEU 89 H -0.07 0.14 0.19 -0.55 8.37 8.09 1d2bA12 LEU 89 HA -0.05 0.28 0.89 -0.75 4.35 4.71 1d2bA12 LEU 89 HB2 -0.07 -0.04 0.05 -0.04 1.64 1.54 1d2bA12 LEU 89 HB3 -0.09 -0.09 -0.23 -0.04 1.64 1.19 1d2bA12 LEU 89 HG -0.07 -0.00 -0.24 -0.04 1.64 1.28 1d2bA12 LEU 89 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.76 1d2bA12 LEU 89 HD23 -0.07 0.17 -0.42 -0.04 0.89 0.53 1d2bA12 GLN 90 H -0.15 1.17 0.15 -0.55 8.47 9.10 1d2bA12 GLN 90 HA -0.25 0.10 0.96 -0.75 4.36 4.41 1d2bA12 GLN 90 HB2 -0.84 0.08 0.05 -0.04 2.15 1.40 1d2bA12 GLN 90 HB3 -0.50 -0.02 -0.03 -0.04 2.02 1.43 1d2bA12 GLN 90 HG2 -0.87 -0.01 -0.41 -0.04 2.40 1.06 1d2bA12 GLN 90 HG3 -1.69 0.01 -0.11 -0.04 2.39 0.56 1d2bA12 GLN 90 HE21 -0.21 -0.07 -0.30 -0.04 6.97 6.34 1d2bA12 GLN 90 HE22 -0.15 -0.03 -0.03 -0.04 7.69 7.44 1d2bA12 ASP 91 H -0.14 0.21 0.09 -0.55 8.40 8.02 1d2bA12 ASP 91 HA -0.08 0.04 0.31 -0.75 4.63 4.15 1d2bA12 ASP 91 HB2 -0.10 0.04 -0.25 -0.04 2.71 2.37 1d2bA12 ASP 91 HB3 -0.06 0.02 0.24 -0.04 2.70 2.85 1d2bA12 GLY 92 H -0.11 0.01 -0.71 -0.55 8.43 7.08 1d2bA12 GLY 92 HA2 -0.08 -0.00 0.28 -0.51 4.01 3.70 1d2bA12 GLY 92 HA3 -0.10 0.21 0.90 -0.51 4.01 4.51 1d2bA12 LEU 93 H -0.23 0.37 -0.10 -0.55 8.37 7.87 1d2bA12 LEU 93 HA -0.25 0.08 0.63 -0.75 4.35 4.06 1d2bA12 LEU 93 HB2 -0.86 0.06 0.04 -0.04 1.64 0.84 1d2bA12 LEU 93 HB3 -1.86 -0.02 0.12 -0.04 1.64 -0.17 1d2bA12 LEU 93 HG -1.12 -0.02 0.00 -0.04 1.64 0.45 1d2bA12 LEU 93 HD13 -0.16 0.01 -0.06 -0.04 0.93 0.67 1d2bA12 LEU 93 HD23 -0.21 -0.00 0.00 -0.04 0.89 0.64 1d2bA12 LEU 94 H -0.07 0.13 0.25 -0.55 8.37 8.14 1d2bA12 LEU 94 HA 0.01 0.19 0.53 -0.75 4.35 4.33 1d2bA12 LEU 94 HB2 -0.02 0.02 0.08 -0.04 1.64 1.68 1d2bA12 LEU 94 HB3 0.08 0.06 0.20 -0.04 1.64 1.94 1d2bA12 LEU 94 HG 0.02 -0.11 -0.33 -0.04 1.64 1.17 1d2bA12 LEU 94 HD13 -0.01 0.12 -0.07 -0.04 0.93 0.93 1d2bA12 LEU 94 HD23 -0.07 -0.01 -0.21 -0.04 0.89 0.55 1d2bA12 HIS 95 H 0.10 0.50 0.24 -0.55 8.41 8.70 1d2bA12 HIS 95 HA 0.07 0.45 0.89 -0.75 4.63 5.28 1d2bA12 HIS 95 HB2 -0.04 -0.04 -0.10 -0.04 3.26 3.04 1d2bA12 HIS 95 HB3 -0.00 -0.07 0.01 -0.04 3.20 3.09 1d2bA12 HIS 95 HD2 -0.08 -0.09 -0.01 -0.04 6.97 6.74 1d2bA12 HIS 95 HE1 -0.22 -0.05 -0.06 -0.04 7.75 7.37 1d2bA12 ILE 96 H 0.06 0.34 0.07 -0.55 8.25 8.16 1d2bA12 ILE 96 HA 0.11 0.12 0.66 -0.75 4.18 4.32 1d2bA12 ILE 96 HB 0.21 0.01 0.03 -0.04 1.89 2.10 1d2bA12 ILE 96 HG12 0.11 0.03 -0.33 -0.04 1.49 1.26 1d2bA12 ILE 96 HG13 -0.05 0.01 -0.28 -0.04 1.21 0.85 1d2bA12 ILE 96 HG23 0.06 0.01 -0.15 -0.04 0.93 0.81 1d2bA12 ILE 96 HD13 -0.01 0.02 -0.54 -0.04 0.88 0.31 1d2bA12 THR 97 H 0.14 0.29 0.22 -0.55 8.28 8.38 1d2bA12 THR 97 HA 0.15 0.54 0.64 -0.75 4.39 4.97 1d2bA12 THR 97 HB 0.08 -0.03 0.13 -0.04 4.32 4.45 1d2bA12 THR 97 HG23 0.10 -0.00 -0.01 -0.04 1.22 1.26 1d2bA12 THR 98 H 0.07 0.16 0.02 -0.55 8.28 7.98 1d2bA12 THR 98 HA -0.04 0.16 0.52 -0.75 4.39 4.27 1d2bA12 THR 98 HB -0.05 0.04 0.23 -0.04 4.32 4.50 1d2bA12 THR 98 HG23 0.02 0.04 -0.07 -0.04 1.22 1.17 1d2bA12 CYS 99 H 0.05 -0.07 -0.91 -0.55 8.50 7.02 1d2bA12 CYS 99 HA 0.01 0.22 0.75 -0.75 4.58 4.81 1d2bA12 CYS 99 HB2 0.04 -0.05 -0.03 -0.04 2.97 2.89 1d2bA12 CYS 99 HB3 0.04 -0.01 0.09 -0.04 2.97 3.05 1d2bA12 SER 100 H 0.05 0.36 -0.11 -0.55 8.46 8.22 1d2bA12 SER 100 HA 0.10 0.14 0.85 -0.75 4.49 4.83 1d2bA12 SER 100 HB2 0.09 -0.11 0.16 -0.04 3.95 4.05 1d2bA12 SER 100 HB3 0.11 0.21 0.03 -0.04 3.93 4.24 1d2bA12 PHE 101 H 0.24 0.11 0.13 -0.55 8.34 8.26 1d2bA12 PHE 101 HA 0.07 0.07 0.44 -0.75 4.62 4.45 1d2bA12 PHE 101 HB2 0.12 0.09 0.10 -0.04 3.15 3.42 1d2bA12 PHE 101 HB3 0.06 -0.03 0.17 -0.04 3.06 3.22 1d2bA12 PHE 101 HD2 0.09 0.11 -0.27 -0.04 7.28 7.17 1d2bA12 PHE 101 HE2 0.15 -0.03 -0.10 -0.04 7.38 7.35 1d2bA12 PHE 101 HZ 0.34 -0.05 -0.07 -0.04 7.32 7.50 1d2bA12 VAL 102 H -0.14 0.27 0.21 -0.55 8.24 8.02 1d2bA12 VAL 102 HA 0.17 0.13 0.79 -0.75 4.13 4.47 1d2bA12 VAL 102 HB 0.03 0.01 0.11 -0.04 2.12 2.22 1d2bA12 VAL 102 HG13 0.24 0.05 -0.01 -0.04 0.97 1.21 1d2bA12 VAL 102 HG23 0.16 0.04 -0.50 -0.04 0.95 0.60 1d2bA12 ALA 103 H 0.20 0.30 0.21 -0.55 8.40 8.57 1d2bA12 ALA 103 HA 0.23 0.15 0.55 -0.75 4.34 4.52 1d2bA12 ALA 103 HB3 0.01 -0.01 -0.09 -0.04 1.41 1.28 1d2bA12 PRO 104 HA -0.34 0.10 0.47 -0.51 4.44 4.17 1d2bA12 PRO 104 HB2 -0.01 -0.05 -0.06 -0.04 2.28 2.11 1d2bA12 PRO 104 HB3 -0.25 0.07 -0.03 -0.04 2.02 1.77 1d2bA12 PRO 104 HG2 0.04 0.07 0.05 -0.04 2.03 2.15 1d2bA12 PRO 104 HG3 -0.09 0.10 0.09 -0.04 2.03 2.08 1d2bA12 PRO 104 HD2 0.14 0.12 0.18 -0.04 3.68 4.08 1d2bA12 PRO 104 HD3 0.48 0.19 0.21 -0.04 3.65 4.49 1d2bA12 TRP 105 H 0.22 0.17 0.03 -0.55 7.97 7.84 1d2bA12 TRP 105 HA 0.05 0.10 0.30 -0.75 4.62 4.32 1d2bA12 TRP 105 HB2 0.04 0.10 -0.07 -0.04 3.23 3.26 1d2bA12 TRP 105 HB3 0.01 -0.07 0.00 -0.04 3.23 3.12 1d2bA12 TRP 105 HD1 0.07 -0.00 -0.10 -0.04 7.22 7.15 1d2bA12 TRP 105 HE1 0.13 0.03 -0.07 -0.04 10.20 10.24 1d2bA12 TRP 105 HE3 -0.05 -0.02 -0.04 -0.04 7.59 7.45 1d2bA12 TRP 105 HZ2 0.28 0.13 0.01 -0.04 7.44 7.81 1d2bA12 TRP 105 HZ3 -0.19 -0.01 -0.01 -0.04 7.13 6.88 1d2bA12 TRP 105 HH2 0.36 -0.00 0.12 -0.04 7.19 7.63 1d2bA12 ASN 106 H 0.15 0.10 -0.21 -0.55 8.53 8.03 1d2bA12 ASN 106 HA -0.08 0.09 0.25 -0.75 4.76 4.27 1d2bA12 ASN 106 HB2 -0.02 0.00 0.02 -0.04 2.88 2.83 1d2bA12 ASN 106 HB3 -0.01 0.05 0.14 -0.04 2.79 2.93 1d2bA12 ASN 106 HD21 0.15 -0.09 -0.00 -0.04 7.03 7.05 1d2bA12 ASN 106 HD22 0.18 0.05 -0.01 -0.04 7.74 7.92 1d2bA12 SER 107 H -0.01 0.32 -1.36 -0.55 8.46 6.86 1d2bA12 SER 107 HA -0.02 0.17 0.88 -0.75 4.49 4.76 1d2bA12 SER 107 HB2 0.00 -0.07 -0.08 -0.04 3.95 3.76 1d2bA12 SER 107 HB3 0.04 0.14 -0.00 -0.04 3.93 4.07 1d2bA12 LEU 108 H -0.05 0.29 0.10 -0.55 8.37 8.16 1d2bA12 LEU 108 HA 0.07 0.03 0.39 -0.75 4.35 4.08 1d2bA12 LEU 108 HB2 -0.27 0.39 0.17 -0.04 1.64 1.89 1d2bA12 LEU 108 HB3 -0.19 -0.11 -0.22 -0.04 1.64 1.08 1d2bA12 LEU 108 HG 0.49 -0.07 -0.05 -0.04 1.64 1.97 1d2bA12 LEU 108 HD13 0.30 0.01 -0.15 -0.04 0.93 1.05 1d2bA12 LEU 108 HD23 0.30 -0.00 -0.10 -0.04 0.89 1.05 1d2bA12 SER 109 H 0.01 0.14 0.08 -0.55 8.46 8.13 1d2bA12 SER 109 HA -0.06 0.20 0.60 -0.75 4.49 4.48 1d2bA12 SER 109 HB2 -0.05 -0.40 0.21 -0.04 3.95 3.67 1d2bA12 SER 109 HB3 -0.03 0.14 0.13 -0.04 3.93 4.13 1d2bA12 LEU 110 H -0.10 0.36 0.21 -0.55 8.37 8.30 1d2bA12 LEU 110 HA -0.18 0.12 0.27 -0.75 4.35 3.81 1d2bA12 LEU 110 HB2 -0.05 0.06 0.07 -0.04 1.64 1.67 1d2bA12 LEU 110 HB3 -0.07 0.12 0.15 -0.04 1.64 1.79 1d2bA12 LEU 110 HG -0.03 0.09 0.00 -0.04 1.64 1.66 1d2bA12 LEU 110 HD13 -0.05 -0.06 0.03 -0.04 0.93 0.81 1d2bA12 LEU 110 HD23 -0.03 -0.00 -0.29 -0.04 0.89 0.53 1d2bA12 ALA 111 H -0.06 0.01 -0.80 -0.55 8.40 7.01 1d2bA12 ALA 111 HA -0.02 0.19 0.64 -0.75 4.34 4.39 1d2bA12 ALA 111 HB3 -0.04 0.04 0.05 -0.04 1.41 1.41 1d2bA12 GLN 112 H -0.07 0.22 0.09 -0.55 8.47 8.16 1d2bA12 GLN 112 HA -0.05 0.03 0.54 -0.75 4.36 4.13 1d2bA12 GLN 112 HB2 -0.09 0.03 0.11 -0.04 2.15 2.15 1d2bA12 GLN 112 HB3 -0.05 -0.06 0.23 -0.04 2.02 2.10 1d2bA12 GLN 112 HG2 0.05 0.05 -0.21 -0.04 2.40 2.25 1d2bA12 GLN 112 HG3 -0.43 0.01 0.06 -0.04 2.39 1.99 1d2bA12 GLN 112 HE21 0.01 -0.02 0.02 -0.04 6.97 6.94 1d2bA12 GLN 112 HE22 0.26 0.06 0.01 -0.04 7.69 7.98 1d2bA12 ARG 113 H -0.11 0.17 -0.74 -0.55 8.46 7.22 1d2bA12 ARG 113 HA -0.87 0.11 0.48 -0.75 4.34 3.31 1d2bA12 ARG 113 HB2 -0.27 -0.05 -0.02 -0.04 1.90 1.53 1d2bA12 ARG 113 HB3 -0.35 0.04 -0.11 -0.04 1.80 1.34 1d2bA12 ARG 113 HG2 -1.98 -0.00 -0.20 -0.04 1.67 -0.55 1d2bA12 ARG 113 HG3 -0.57 -0.09 -0.81 -0.04 1.67 0.17 1d2bA12 ARG 113 HD2 -0.41 -0.02 -0.13 -0.04 3.22 2.63 1d2bA12 ARG 113 HD3 -1.43 -0.06 -0.20 -0.04 3.22 1.49 1d2bA12 ARG 114 H 0.04 0.21 -0.31 -0.55 8.46 7.85 1d2bA12 ARG 114 HA 0.26 0.14 0.51 -0.75 4.34 4.50 1d2bA12 ARG 114 HB2 0.10 0.02 0.05 -0.04 1.90 2.02 1d2bA12 ARG 114 HB3 0.07 0.09 0.17 -0.04 1.80 2.09 1d2bA12 ARG 114 HG2 0.03 -0.02 0.07 -0.04 1.67 1.71 1d2bA12 ARG 114 HG3 0.03 0.18 0.27 -0.04 1.67 2.12 1d2bA12 ARG 114 HD2 0.04 -0.09 -0.30 -0.04 3.22 2.83 1d2bA12 ARG 114 HD3 0.08 -0.00 -0.34 -0.04 3.22 2.91 1d2bA12 GLY 115 H 0.06 0.98 0.15 -0.55 8.43 9.07 1d2bA12 GLY 115 HA2 0.05 -0.04 0.38 -0.51 4.01 3.89 1d2bA12 GLY 115 HA3 -0.00 0.11 0.31 -0.51 4.01 3.91 1d2bA12 PHE 116 H 0.30 0.37 -0.65 -0.55 8.34 7.80 1d2bA12 PHE 116 HA -0.35 -0.09 0.32 -0.75 4.62 3.75 1d2bA12 PHE 116 HB2 0.53 0.16 0.13 -0.04 3.15 3.93 1d2bA12 PHE 116 HB3 0.13 -0.00 -0.06 -0.04 3.06 3.09 1d2bA12 PHE 116 HD2 -0.72 0.06 0.01 -0.04 7.28 6.59 1d2bA12 PHE 116 HE2 -0.41 -0.02 -0.03 -0.04 7.38 6.88 1d2bA12 PHE 116 HZ -1.13 -0.03 -0.02 -0.04 7.32 6.10 1d2bA12 THR 117 H 0.69 0.28 -0.31 -0.55 8.28 8.40 1d2bA12 THR 117 HA 0.44 -0.03 0.30 -0.75 4.39 4.35 1d2bA12 THR 117 HB 0.49 0.14 0.23 -0.04 4.32 5.14 1d2bA12 THR 117 HG23 0.16 -0.04 -0.11 -0.04 1.22 1.19 1d2bA12 LYS 118 H 0.22 0.16 -0.68 -0.55 8.42 7.57 1d2bA12 LYS 118 HA 0.11 0.17 0.86 -0.75 4.32 4.70 1d2bA12 LYS 118 HB2 0.05 -0.04 0.00 -0.04 1.87 1.84 1d2bA12 LYS 118 HB3 0.09 0.02 -0.28 -0.04 1.79 1.58 1d2bA12 LYS 118 HG2 0.06 -0.04 -0.27 -0.04 1.46 1.18 1d2bA12 LYS 118 HG3 0.05 -0.14 -0.07 -0.04 1.46 1.26 1d2bA12 LYS 118 HD2 0.02 0.02 -0.17 -0.04 1.69 1.52 1d2bA12 LYS 118 HD3 0.02 -0.01 -0.10 -0.04 1.68 1.55 1d2bA12 LYS 118 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1d2bA12 LYS 118 HE3 -0.02 -0.07 -0.08 -0.04 2.99 2.78 1d2bA12 THR 119 H 0.08 0.18 0.40 -0.55 8.28 8.39 1d2bA12 THR 119 HA -0.07 0.05 0.46 -0.75 4.39 4.07 1d2bA12 THR 119 HB -0.44 0.03 -0.23 -0.04 4.32 3.64 1d2bA12 THR 119 HG23 -0.14 -0.00 0.03 -0.04 1.22 1.07 1d2bA12 TYR 120 H 0.20 0.39 -0.14 -0.55 8.29 8.18 1d2bA12 TYR 120 HA -0.23 0.06 0.28 -0.75 4.56 3.91 1d2bA12 TYR 120 HB2 -2.56 0.12 0.02 -0.04 3.06 0.60 1d2bA12 TYR 120 HB3 -0.43 -0.01 0.13 -0.04 2.98 2.63 1d2bA12 TYR 120 HD2 -0.34 0.17 -0.26 -0.04 7.15 6.68 1d2bA12 TYR 120 HE2 -0.62 -0.13 -0.18 -0.04 6.85 5.88 1d2bA12 THR 121 H 0.04 0.18 -0.77 -0.55 8.28 7.18 1d2bA12 THR 121 HA 0.31 0.26 0.77 -0.75 4.39 4.98 1d2bA12 THR 121 HB 0.23 0.04 0.02 -0.04 4.32 4.56 1d2bA12 THR 121 HG23 0.14 0.00 -0.13 -0.04 1.22 1.20 1d2bA12 VAL 122 H 0.04 -0.07 0.03 -0.55 8.24 7.69 1d2bA12 VAL 122 HA 0.04 0.23 0.79 -0.75 4.13 4.44 1d2bA12 VAL 122 HB 0.01 0.02 0.01 -0.04 2.12 2.12 1d2bA12 VAL 122 HG13 0.01 0.00 0.04 -0.04 0.97 0.98 1d2bA12 VAL 122 HG23 0.04 0.00 -0.17 -0.04 0.95 0.78 1d2bA12 GLY 123 H -0.03 0.19 0.17 -0.55 8.43 8.21 1d2bA12 GLY 123 HA2 -0.06 0.23 0.85 -0.51 4.01 4.53 1d2bA12 GLY 123 HA3 -0.10 -0.01 0.41 -0.51 4.01 3.80 1d2bA12 CYS 124 H 0.00 0.18 -0.44 -0.55 8.50 7.69 1d2bA12 CYS 124 HA -0.10 -0.09 0.34 -0.75 4.58 3.98 1d2bA12 CYS 124 HB2 0.24 -0.04 0.24 -0.04 2.97 3.36 1d2bA12 CYS 124 HB3 0.20 0.44 0.01 -0.04 2.97 3.58 1d2bA12 GLU 125 H -0.27 0.81 0.42 -0.55 8.60 9.02 1d2bA12 GLU 125 HA -0.08 0.18 0.89 -0.75 4.29 4.53 1d2bA12 GLU 125 HB2 -0.12 -0.05 0.20 -0.04 2.09 2.08 1d2bA12 GLU 125 HB3 -0.07 0.03 -0.02 -0.04 1.99 1.89 1d2bA12 GLU 125 HG2 -0.10 -0.14 -0.69 -0.04 2.34 1.36 1d2bA12 GLU 125 HG3 -0.14 0.02 0.03 -0.04 2.34 2.21 1d2bA12 GLU 126 H -0.10 0.13 -0.31 -0.55 8.60 7.76 1d2bA12 GLU 126 HA -0.18 0.32 0.72 -0.75 4.29 4.39 1d2bA12 GLU 126 HB2 -0.07 -0.00 -0.11 -0.04 2.09 1.87 1d2bA12 GLU 126 HB3 0.03 0.02 0.03 -0.04 1.99 2.03 1d2bA12 GLU 126 HG2 -0.55 0.07 -0.23 -0.04 2.34 1.59 1d2bA12 GLU 126 HG3 -0.94 -0.03 -0.09 -0.04 2.34 1.24