============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 8 0.900 21.881 -6.482 16.526 -99.200 -91.000 TYR 24 0.840 -12.430 0.913 0.223 -99.200 -91.000 PHE 26 1.000 -4.509 7.437 5.252 -99.200 -91.000 PHE 36 1.000 -3.346 4.974 0.765 -99.200 -91.000 HIS 51 0.900 -6.348 -8.123 8.748 -99.200 -91.000 PHE 52 1.000 -8.670 -5.817 11.733 -99.200 -91.000 TRP 54 1.040 -2.490 2.360 10.668 -99.200 -91.000 TRP6 54 1.020 -2.651 4.520 9.732 -99.200 -91.000 TRP 55 1.040 1.094 -3.965 7.017 -99.200 -91.000 TRP6 55 1.020 0.114 -5.316 5.350 -99.200 -91.000 PHE 66 1.000 0.066 1.495 3.026 -99.200 -91.000 TYR 70 0.840 -8.405 3.365 4.458 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8hA12 GLY 1 HA2 -0.00 0.03 0.14 -0.51 4.01 3.66 2d8hA12 GLY 1 HA3 -0.00 -0.17 0.23 -0.51 4.01 3.56 2d8hA12 SER 2 H -0.00 -0.01 0.10 -0.55 8.46 7.99 2d8hA12 SER 2 HA -0.00 0.24 0.76 -0.75 4.49 4.73 2d8hA12 SER 2 HB2 -0.00 -0.10 0.16 -0.04 3.95 3.97 2d8hA12 SER 2 HB3 -0.00 0.05 -0.02 -0.04 3.93 3.92 2d8hA12 SER 3 H -0.00 -0.04 0.11 -0.55 8.46 7.98 2d8hA12 SER 3 HA -0.00 0.15 0.49 -0.75 4.49 4.37 2d8hA12 SER 3 HB2 -0.00 -0.12 0.09 -0.04 3.95 3.88 2d8hA12 SER 3 HB3 -0.00 0.08 -0.09 -0.04 3.93 3.88 2d8hA12 GLY 4 H -0.00 -0.10 -0.12 -0.55 8.43 7.65 2d8hA12 GLY 4 HA2 -0.01 -0.05 0.28 -0.51 4.01 3.72 2d8hA12 GLY 4 HA3 -0.01 0.21 0.24 -0.51 4.01 3.94 2d8hA12 SER 5 H -0.00 0.03 0.06 -0.55 8.46 8.00 2d8hA12 SER 5 HA 0.00 0.14 0.40 -0.75 4.49 4.28 2d8hA12 SER 5 HB2 0.00 -0.08 0.16 -0.04 3.95 3.99 2d8hA12 SER 5 HB3 0.01 0.02 -0.01 -0.04 3.93 3.91 2d8hA12 SER 6 H -0.00 0.00 0.03 -0.55 8.46 7.94 2d8hA12 SER 6 HA 0.02 0.00 0.45 -0.75 4.49 4.21 2d8hA12 SER 6 HB2 -0.10 0.01 0.02 -0.04 3.95 3.84 2d8hA12 SER 6 HB3 -0.01 -0.01 0.10 -0.04 3.93 3.98 2d8hA12 GLY 7 H 0.01 0.07 0.14 -0.55 8.43 8.10 2d8hA12 GLY 7 HA2 -0.06 0.14 0.52 -0.51 4.01 4.10 2d8hA12 GLY 7 HA3 -0.01 0.12 0.31 -0.51 4.01 3.91 2d8hA12 HIS 8 H -0.28 0.13 0.09 -0.55 8.41 7.80 2d8hA12 HIS 8 HA -0.00 0.22 0.96 -0.75 4.63 5.06 2d8hA12 HIS 8 HB2 -0.00 0.02 0.01 -0.04 3.26 3.24 2d8hA12 HIS 8 HB3 -0.00 0.01 -0.01 -0.04 3.20 3.16 2d8hA12 HIS 8 HD2 -0.00 -0.01 0.03 -0.04 6.97 6.94 2d8hA12 HIS 8 HE1 -0.00 0.03 -0.00 -0.04 7.75 7.73 2d8hA12 GLU 9 H 0.10 0.19 0.04 -0.55 8.60 8.38 2d8hA12 GLU 9 HA 0.03 0.21 0.82 -0.75 4.29 4.59 2d8hA12 GLU 9 HB2 0.03 -0.02 0.14 -0.04 2.09 2.20 2d8hA12 GLU 9 HB3 0.02 0.03 0.03 -0.04 1.99 2.03 2d8hA12 GLU 9 HG2 -0.01 0.05 -0.09 -0.04 2.34 2.25 2d8hA12 GLU 9 HG3 -0.00 -0.00 -0.21 -0.04 2.34 2.09 2d8hA12 ARG 10 H 0.26 0.24 -0.14 -0.55 8.46 8.27 2d8hA12 ARG 10 HA 0.06 -0.05 0.28 -0.75 4.34 3.89 2d8hA12 ARG 10 HB2 0.18 -0.00 0.07 -0.04 1.90 2.10 2d8hA12 ARG 10 HB3 0.07 0.02 0.04 -0.04 1.80 1.89 2d8hA12 ARG 10 HG2 0.02 0.10 -0.23 -0.04 1.67 1.52 2d8hA12 ARG 10 HG3 0.00 -0.03 -0.02 -0.04 1.67 1.58 2d8hA12 ARG 10 HD2 0.05 0.00 -0.03 -0.04 3.22 3.20 2d8hA12 ARG 10 HD3 0.01 0.02 -0.04 -0.04 3.22 3.17 2d8hA12 VAL 11 H 0.02 0.03 0.20 -0.55 8.24 7.94 2d8hA12 VAL 11 HA 0.01 0.01 0.50 -0.75 4.13 3.89 2d8hA12 VAL 11 HB 0.00 0.04 0.16 -0.04 2.12 2.28 2d8hA12 VAL 11 HG13 -0.00 -0.01 0.13 -0.04 0.97 1.04 2d8hA12 VAL 11 HG23 -0.01 -0.02 -0.06 -0.04 0.95 0.82 2d8hA12 GLY 12 H -0.00 0.03 0.24 -0.55 8.43 8.14 2d8hA12 GLY 12 HA2 -0.02 0.00 0.25 -0.51 4.01 3.73 2d8hA12 GLY 12 HA3 -0.01 0.16 0.67 -0.51 4.01 4.32 2d8hA12 ASN 13 H -0.01 0.01 0.17 -0.55 8.53 8.15 2d8hA12 ASN 13 HA -0.01 0.14 0.69 -0.75 4.76 4.82 2d8hA12 ASN 13 HB2 -0.01 -0.07 0.21 -0.04 2.88 2.97 2d8hA12 ASN 13 HB3 -0.01 0.07 0.03 -0.04 2.79 2.83 2d8hA12 ASN 13 HD21 -0.00 -0.10 0.05 -0.04 7.03 6.94 2d8hA12 ASN 13 HD22 0.00 0.04 -0.04 -0.04 7.74 7.70 2d8hA12 LEU 14 H -0.02 0.23 0.23 -0.55 8.37 8.26 2d8hA12 LEU 14 HA -0.03 0.09 0.69 -0.75 4.35 4.35 2d8hA12 LEU 14 HB2 -0.02 0.04 0.11 -0.04 1.64 1.72 2d8hA12 LEU 14 HB3 -0.03 -0.01 -0.09 -0.04 1.64 1.47 2d8hA12 LEU 14 HG -0.04 0.17 0.03 -0.04 1.64 1.75 2d8hA12 LEU 14 HD13 -0.06 -0.03 -0.01 -0.04 0.93 0.80 2d8hA12 LEU 14 HD23 -0.04 -0.04 -0.30 -0.04 0.89 0.47 2d8hA12 ASN 15 H -0.02 0.06 0.19 -0.55 8.53 8.21 2d8hA12 ASN 15 HA -0.01 0.21 0.94 -0.75 4.76 5.15 2d8hA12 ASN 15 HB2 -0.02 -0.02 0.12 -0.04 2.88 2.92 2d8hA12 ASN 15 HB3 -0.01 0.01 0.00 -0.04 2.79 2.75 2d8hA12 ASN 15 HD21 -0.02 -0.01 -0.12 -0.04 7.03 6.84 2d8hA12 ASN 15 HD22 -0.01 -0.01 -0.13 -0.04 7.74 7.55 2d8hA12 GLN 16 H -0.02 0.04 0.20 -0.55 8.47 8.15 2d8hA12 GLN 16 HA -0.01 0.15 0.64 -0.75 4.36 4.38 2d8hA12 GLN 16 HB2 -0.01 0.04 0.10 -0.04 2.15 2.24 2d8hA12 GLN 16 HB3 -0.01 0.02 -0.20 -0.04 2.02 1.79 2d8hA12 GLN 16 HG2 -0.02 -0.14 0.05 -0.04 2.40 2.25 2d8hA12 GLN 16 HG3 -0.02 0.21 -0.12 -0.04 2.39 2.42 2d8hA12 GLN 16 HE21 -0.02 -0.01 -0.00 -0.04 6.97 6.90 2d8hA12 GLN 16 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.61 2d8hA12 PRO 17 HA -0.02 0.20 0.50 -0.51 4.44 4.60 2d8hA12 PRO 17 HB2 0.00 -0.03 -0.03 -0.04 2.28 2.18 2d8hA12 PRO 17 HB3 -0.00 0.05 0.04 -0.04 2.02 2.07 2d8hA12 PRO 17 HG2 -0.00 -0.00 -0.04 -0.04 2.03 1.94 2d8hA12 PRO 17 HG3 0.00 0.02 0.01 -0.04 2.03 2.03 2d8hA12 PRO 17 HD2 -0.01 0.09 0.21 -0.04 3.68 3.93 2d8hA12 PRO 17 HD3 -0.01 0.14 0.12 -0.04 3.65 3.86 2d8hA12 ILE 18 H -0.01 0.40 0.30 -0.55 8.25 8.39 2d8hA12 ILE 18 HA -0.01 0.21 0.97 -0.75 4.18 4.60 2d8hA12 ILE 18 HB -0.01 -0.09 0.02 -0.04 1.89 1.77 2d8hA12 ILE 18 HG12 -0.05 0.13 -0.21 -0.04 1.49 1.33 2d8hA12 ILE 18 HG13 -0.07 0.01 -0.09 -0.04 1.21 1.02 2d8hA12 ILE 18 HG23 -0.00 0.02 0.01 -0.04 0.93 0.92 2d8hA12 ILE 18 HD13 -0.12 -0.01 -0.07 -0.04 0.88 0.64 2d8hA12 GLU 19 H 0.00 0.22 0.16 -0.55 8.60 8.44 2d8hA12 GLU 19 HA 0.01 0.20 0.94 -0.75 4.29 4.68 2d8hA12 GLU 19 HB2 -0.00 0.01 0.15 -0.04 2.09 2.21 2d8hA12 GLU 19 HB3 -0.00 0.01 -0.04 -0.04 1.99 1.92 2d8hA12 GLU 19 HG2 -0.00 0.01 -0.09 -0.04 2.34 2.22 2d8hA12 GLU 19 HG3 0.00 -0.01 -0.18 -0.04 2.34 2.11 2d8hA12 VAL 20 H 0.01 0.38 0.30 -0.55 8.24 8.37 2d8hA12 VAL 20 HA 0.01 0.38 1.06 -0.75 4.13 4.83 2d8hA12 VAL 20 HB 0.03 -0.16 -0.08 -0.04 2.12 1.87 2d8hA12 VAL 20 HG13 0.15 -0.03 -0.51 -0.04 0.97 0.54 2d8hA12 VAL 20 HG23 0.08 -0.01 0.01 -0.04 0.95 0.98 2d8hA12 THR 21 H -0.03 0.42 0.29 -0.55 8.28 8.40 2d8hA12 THR 21 HA -0.07 0.24 0.82 -0.75 4.39 4.63 2d8hA12 THR 21 HB -0.06 -0.04 0.10 -0.04 4.32 4.28 2d8hA12 THR 21 HG23 -0.05 0.09 -0.12 -0.04 1.22 1.09 2d8hA12 ALA 22 H -0.10 0.51 0.01 -0.55 8.40 8.27 2d8hA12 ALA 22 HA -0.13 0.09 0.48 -0.75 4.34 4.02 2d8hA12 ALA 22 HB3 0.04 0.06 0.00 -0.04 1.41 1.48 2d8hA12 LEU 23 H -0.13 0.49 0.50 -0.55 8.37 8.69 2d8hA12 LEU 23 HA -0.33 -0.00 0.36 -0.75 4.35 3.62 2d8hA12 LEU 23 HB2 -0.51 0.06 0.00 -0.04 1.64 1.14 2d8hA12 LEU 23 HB3 -0.88 -0.07 0.03 -0.04 1.64 0.69 2d8hA12 LEU 23 HG -0.15 -0.01 -0.20 -0.04 1.64 1.24 2d8hA12 LEU 23 HD13 -0.10 0.02 -0.12 -0.04 0.93 0.68 2d8hA12 LEU 23 HD23 -0.17 -0.02 -0.06 -0.04 0.89 0.59 2d8hA12 TYR 24 H -0.01 0.35 -0.12 -0.55 8.29 7.95 2d8hA12 TYR 24 HA -0.01 0.12 0.74 -0.75 4.56 4.66 2d8hA12 TYR 24 HB2 -0.36 0.04 -0.04 -0.04 3.06 2.66 2d8hA12 TYR 24 HB3 -0.11 -0.06 0.14 -0.04 2.98 2.90 2d8hA12 TYR 24 HD2 -0.26 -0.01 0.01 -0.04 7.15 6.84 2d8hA12 TYR 24 HE2 -0.12 0.02 -0.02 -0.04 6.85 6.70 2d8hA12 SER 25 H 0.16 0.12 0.16 -0.55 8.46 8.36 2d8hA12 SER 25 HA 0.08 0.02 0.51 -0.75 4.49 4.35 2d8hA12 SER 25 HB2 -0.01 0.11 0.17 -0.04 3.95 4.19 2d8hA12 SER 25 HB3 0.05 -0.10 0.20 -0.04 3.93 4.04 2d8hA12 PHE 26 H -0.24 0.55 0.31 -0.55 8.34 8.41 2d8hA12 PHE 26 HA -0.11 0.09 0.60 -0.75 4.62 4.44 2d8hA12 PHE 26 HB2 -0.18 0.13 -0.17 -0.04 3.15 2.88 2d8hA12 PHE 26 HB3 -1.91 -0.03 -0.08 -0.04 3.06 0.99 2d8hA12 PHE 26 HD2 -0.41 0.04 -0.05 -0.04 7.28 6.82 2d8hA12 PHE 26 HE2 0.08 0.04 0.05 -0.04 7.38 7.50 2d8hA12 PHE 26 HZ 0.39 -0.08 0.01 -0.04 7.32 7.60 2d8hA12 GLU 27 H -1.32 0.19 0.08 -0.55 8.60 7.00 2d8hA12 GLU 27 HA -0.38 0.12 0.89 -0.75 4.29 4.17 2d8hA12 GLU 27 HB2 -0.31 -0.04 0.03 -0.04 2.09 1.73 2d8hA12 GLU 27 HB3 -0.24 0.07 -0.07 -0.04 1.99 1.71 2d8hA12 GLU 27 HG2 -0.14 0.02 0.01 -0.04 2.34 2.19 2d8hA12 GLU 27 HG3 -0.19 0.11 -0.23 -0.04 2.34 1.99 2d8hA12 GLY 28 H -0.16 0.23 -0.02 -0.55 8.43 7.93 2d8hA12 GLY 28 HA2 0.17 -0.07 0.41 -0.51 4.01 4.02 2d8hA12 GLY 28 HA3 0.13 0.05 0.24 -0.51 4.01 3.92 2d8hA12 GLN 29 H 0.00 0.07 0.33 -0.55 8.47 8.33 2d8hA12 GLN 29 HA -0.05 0.11 0.51 -0.75 4.36 4.18 2d8hA12 GLN 29 HB2 0.04 -0.07 0.13 -0.04 2.15 2.21 2d8hA12 GLN 29 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 2d8hA12 GLN 29 HG2 -0.16 0.27 0.20 -0.04 2.40 2.67 2d8hA12 GLN 29 HG3 -0.00 -0.05 0.09 -0.04 2.39 2.38 2d8hA12 GLN 29 HE21 -0.12 0.10 -0.12 -0.04 6.97 6.80 2d8hA12 GLN 29 HE22 -0.07 -0.05 -0.01 -0.04 7.69 7.52 2d8hA12 GLN 30 H 0.09 -0.05 -0.09 -0.55 8.47 7.88 2d8hA12 GLN 30 HA 0.01 0.25 0.83 -0.75 4.36 4.70 2d8hA12 GLN 30 HB2 0.01 -0.10 0.04 -0.04 2.15 2.06 2d8hA12 GLN 30 HB3 -0.00 0.12 -0.03 -0.04 2.02 2.06 2d8hA12 GLN 30 HG2 -0.02 0.07 0.03 -0.04 2.40 2.44 2d8hA12 GLN 30 HG3 -0.01 -0.06 -0.12 -0.04 2.39 2.16 2d8hA12 GLN 30 HE21 -0.05 0.05 0.01 -0.04 6.97 6.94 2d8hA12 GLN 30 HE22 -0.09 -0.02 -0.01 -0.04 7.69 7.53 2d8hA12 PRO 31 HA 0.04 0.07 0.46 -0.51 4.44 4.49 2d8hA12 PRO 31 HB2 0.02 0.04 0.05 -0.04 2.28 2.35 2d8hA12 PRO 31 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 2d8hA12 PRO 31 HG2 0.01 0.02 0.17 -0.04 2.03 2.18 2d8hA12 PRO 31 HG3 0.00 0.05 0.11 -0.04 2.03 2.15 2d8hA12 PRO 31 HD2 -0.00 0.06 0.22 -0.04 3.68 3.91 2d8hA12 PRO 31 HD3 0.01 0.20 0.21 -0.04 3.65 4.02 2d8hA12 GLY 32 H 0.06 0.22 0.23 -0.55 8.43 8.39 2d8hA12 GLY 32 HA2 0.07 0.04 0.43 -0.51 4.01 4.03 2d8hA12 GLY 32 HA3 0.06 0.17 0.91 -0.51 4.01 4.64 2d8hA12 ASP 33 H 0.13 0.26 -0.19 -0.55 8.40 8.05 2d8hA12 ASP 33 HA 0.28 -0.14 0.50 -0.75 4.63 4.52 2d8hA12 ASP 33 HB2 0.25 0.07 0.11 -0.04 2.71 3.09 2d8hA12 ASP 33 HB3 0.54 0.04 0.27 -0.04 2.70 3.50 2d8hA12 LEU 34 H 0.46 0.41 0.20 -0.55 8.37 8.90 2d8hA12 LEU 34 HA 0.22 0.26 0.79 -0.75 4.35 4.85 2d8hA12 LEU 34 HB2 0.28 0.01 -0.27 -0.04 1.64 1.61 2d8hA12 LEU 34 HB3 0.43 0.05 -0.33 -0.04 1.64 1.76 2d8hA12 LEU 34 HG 0.34 -0.00 -0.57 -0.04 1.64 1.37 2d8hA12 LEU 34 HD13 0.14 -0.05 -0.22 -0.04 0.93 0.76 2d8hA12 LEU 34 HD23 -0.05 0.01 -0.35 -0.04 0.89 0.45 2d8hA12 ASN 35 H 0.17 0.22 0.04 -0.55 8.53 8.42 2d8hA12 ASN 35 HA 0.05 0.12 0.96 -0.75 4.76 5.13 2d8hA12 ASN 35 HB2 0.05 0.01 0.12 -0.04 2.88 3.03 2d8hA12 ASN 35 HB3 -0.02 0.07 0.07 -0.04 2.79 2.87 2d8hA12 ASN 35 HD21 0.05 0.07 -0.09 -0.04 7.03 7.01 2d8hA12 ASN 35 HD22 0.06 0.01 -0.00 -0.04 7.74 7.77 2d8hA12 PHE 36 H -0.34 0.35 0.17 -0.55 8.34 7.97 2d8hA12 PHE 36 HA 0.00 0.16 0.72 -0.75 4.62 4.75 2d8hA12 PHE 36 HB2 -0.07 0.01 0.04 -0.04 3.15 3.09 2d8hA12 PHE 36 HB3 -0.10 0.03 -0.28 -0.04 3.06 2.68 2d8hA12 PHE 36 HD2 -0.05 0.01 -0.42 -0.04 7.28 6.77 2d8hA12 PHE 36 HE2 -0.09 0.11 -0.18 -0.04 7.38 7.18 2d8hA12 PHE 36 HZ -0.38 -0.01 -0.14 -0.04 7.32 6.74 2d8hA12 GLN 37 H 0.21 0.18 0.17 -0.55 8.47 8.48 2d8hA12 GLN 37 HA 0.05 0.09 0.95 -0.75 4.36 4.69 2d8hA12 GLN 37 HB2 0.05 -0.02 -0.02 -0.04 2.15 2.13 2d8hA12 GLN 37 HB3 0.04 0.05 0.03 -0.04 2.02 2.09 2d8hA12 GLN 37 HG2 -0.00 0.09 -0.08 -0.04 2.40 2.37 2d8hA12 GLN 37 HG3 0.02 -0.03 -0.27 -0.04 2.39 2.07 2d8hA12 GLN 37 HE21 0.01 -0.04 0.03 -0.04 6.97 6.93 2d8hA12 GLN 37 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 2d8hA12 ALA 38 H 0.08 0.06 -0.03 -0.55 8.40 7.95 2d8hA12 ALA 38 HA 0.06 0.26 0.02 -0.75 4.34 3.93 2d8hA12 ALA 38 HB3 0.02 0.03 0.01 -0.04 1.41 1.42 2d8hA12 GLY 39 H 0.00 0.43 0.33 -0.55 8.43 8.65 2d8hA12 GLY 39 HA2 -0.03 -0.02 0.29 -0.51 4.01 3.73 2d8hA12 GLY 39 HA3 -0.01 0.16 0.85 -0.51 4.01 4.50 2d8hA12 ASP 40 H 0.04 0.44 -0.16 -0.55 8.40 8.18 2d8hA12 ASP 40 HA 0.00 -0.01 0.42 -0.75 4.63 4.29 2d8hA12 ASP 40 HB2 0.10 -0.01 0.26 -0.04 2.71 3.02 2d8hA12 ASP 40 HB3 0.04 0.06 -0.02 -0.04 2.70 2.73 2d8hA12 ARG 41 H -0.02 0.07 0.26 -0.55 8.46 8.22 2d8hA12 ARG 41 HA -0.06 0.36 0.82 -0.75 4.34 4.71 2d8hA12 ARG 41 HB2 -0.02 -0.07 0.21 -0.04 1.90 1.98 2d8hA12 ARG 41 HB3 -0.02 -0.02 -0.01 -0.04 1.80 1.71 2d8hA12 ARG 41 HG2 -0.02 -0.03 -0.02 -0.04 1.67 1.56 2d8hA12 ARG 41 HG3 -0.03 0.07 -0.08 -0.04 1.67 1.59 2d8hA12 ARG 41 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.17 2d8hA12 ARG 41 HD3 -0.02 0.06 0.13 -0.04 3.22 3.36 2d8hA12 ILE 42 H -0.10 0.56 0.36 -0.55 8.25 8.52 2d8hA12 ILE 42 HA -0.07 0.25 0.93 -0.75 4.18 4.54 2d8hA12 ILE 42 HB -0.24 -0.04 0.01 -0.04 1.89 1.57 2d8hA12 ILE 42 HG12 -0.38 -0.00 -0.30 -0.04 1.49 0.77 2d8hA12 ILE 42 HG13 -0.31 0.04 -0.45 -0.04 1.21 0.46 2d8hA12 ILE 42 HG23 -0.02 -0.00 -0.34 -0.04 0.93 0.52 2d8hA12 ILE 42 HD13 -1.42 -0.01 -0.22 -0.04 0.88 -0.81 2d8hA12 THR 43 H 0.01 0.81 0.34 -0.55 8.28 8.90 2d8hA12 THR 43 HA 0.02 0.24 0.69 -0.75 4.39 4.59 2d8hA12 THR 43 HB 0.03 -0.06 0.29 -0.04 4.32 4.54 2d8hA12 THR 43 HG23 0.02 0.02 -0.14 -0.04 1.22 1.08 2d8hA12 VAL 44 H 0.06 0.85 0.44 -0.55 8.24 9.03 2d8hA12 VAL 44 HA 0.12 0.00 0.44 -0.75 4.13 3.94 2d8hA12 VAL 44 HB -0.00 -0.11 0.22 -0.04 2.12 2.18 2d8hA12 VAL 44 HG13 -0.12 0.00 -0.21 -0.04 0.97 0.59 2d8hA12 VAL 44 HG23 0.20 0.05 -0.07 -0.04 0.95 1.08 2d8hA12 ILE 45 H 0.05 0.44 0.51 -0.55 8.25 8.70 2d8hA12 ILE 45 HA -0.01 0.13 0.87 -0.75 4.18 4.42 2d8hA12 ILE 45 HB 0.01 -0.01 -0.02 -0.04 1.89 1.83 2d8hA12 ILE 45 HG12 0.07 -0.01 0.11 -0.04 1.49 1.61 2d8hA12 ILE 45 HG13 0.04 0.05 0.10 -0.04 1.21 1.35 2d8hA12 ILE 45 HG23 0.03 0.01 -0.05 -0.04 0.93 0.87 2d8hA12 ILE 45 HD13 0.06 -0.01 -0.14 -0.04 0.88 0.74 2d8hA12 SER 46 H -0.01 0.48 0.27 -0.55 8.46 8.66 2d8hA12 SER 46 HA -0.09 0.15 0.79 -0.75 4.49 4.59 2d8hA12 SER 46 HB2 -0.01 0.01 -0.17 -0.04 3.95 3.74 2d8hA12 SER 46 HB3 -0.00 -0.06 0.13 -0.04 3.93 3.96 2d8hA12 LYS 47 H -0.24 0.26 0.12 -0.55 8.42 8.01 2d8hA12 LYS 47 HA -0.35 0.13 0.88 -0.75 4.32 4.22 2d8hA12 LYS 47 HB2 -2.94 0.01 0.14 -0.04 1.87 -0.96 2d8hA12 LYS 47 HB3 -0.74 -0.04 -0.18 -0.04 1.79 0.79 2d8hA12 LYS 47 HG2 -0.56 -0.01 -0.14 -0.04 1.46 0.71 2d8hA12 LYS 47 HG3 -0.68 0.03 -0.38 -0.04 1.46 0.40 2d8hA12 LYS 47 HD2 -1.53 0.18 -0.06 -0.04 1.69 0.24 2d8hA12 LYS 47 HD3 -2.02 -0.05 -0.08 -0.04 1.68 -0.50 2d8hA12 LYS 47 HE2 -0.43 -0.01 -0.09 -0.04 2.99 2.42 2d8hA12 LYS 47 HE3 -0.40 -0.00 -0.10 -0.04 2.99 2.44 2d8hA12 THR 48 H -0.82 0.19 0.14 -0.55 8.28 7.25 2d8hA12 THR 48 HA -0.11 0.25 0.91 -0.75 4.39 4.69 2d8hA12 THR 48 HB 0.07 -0.07 0.07 -0.04 4.32 4.35 2d8hA12 THR 48 HG23 0.05 0.02 -0.21 -0.04 1.22 1.04 2d8hA12 ASP 49 H 0.01 0.18 0.07 -0.55 8.40 8.11 2d8hA12 ASP 49 HA 0.02 0.15 0.48 -0.75 4.63 4.52 2d8hA12 ASP 49 HB2 0.04 0.02 0.21 -0.04 2.71 2.93 2d8hA12 ASP 49 HB3 -0.00 0.04 0.10 -0.04 2.70 2.79 2d8hA12 SER 50 H 0.35 0.64 -0.67 -0.55 8.46 8.23 2d8hA12 SER 50 HA 0.16 0.07 0.51 -0.75 4.49 4.47 2d8hA12 SER 50 HB2 0.06 -0.16 -0.12 -0.04 3.95 3.69 2d8hA12 SER 50 HB3 0.08 0.16 0.01 -0.04 3.93 4.14 2d8hA12 HIS 51 H -0.17 0.14 0.11 -0.55 8.41 7.94 2d8hA12 HIS 51 HA -0.52 0.18 0.59 -0.75 4.63 4.13 2d8hA12 HIS 51 HB2 -0.38 0.06 -0.12 -0.04 3.26 2.79 2d8hA12 HIS 51 HB3 -0.12 0.05 0.03 -0.04 3.20 3.12 2d8hA12 HIS 51 HD2 -1.12 0.06 -0.05 -0.04 6.97 5.82 2d8hA12 HIS 51 HE1 -0.01 0.05 0.04 -0.04 7.75 7.80 2d8hA12 PHE 52 H -1.12 0.06 0.07 -0.55 8.34 6.80 2d8hA12 PHE 52 HA -0.06 0.03 0.33 -0.75 4.62 4.16 2d8hA12 PHE 52 HB2 -0.24 -0.06 0.07 -0.04 3.15 2.88 2d8hA12 PHE 52 HB3 -0.05 0.05 -0.04 -0.04 3.06 2.98 2d8hA12 PHE 52 HD2 -0.13 -0.01 0.05 -0.04 7.28 7.15 2d8hA12 PHE 52 HE2 0.13 0.02 0.02 -0.04 7.38 7.51 2d8hA12 PHE 52 HZ 0.12 0.03 0.01 -0.04 7.32 7.44 2d8hA12 ASP 53 H 0.02 -0.11 -0.70 -0.55 8.40 7.06 2d8hA12 ASP 53 HA 0.21 0.04 0.36 -0.75 4.63 4.48 2d8hA12 ASP 53 HB2 0.21 0.06 -0.15 -0.04 2.71 2.79 2d8hA12 ASP 53 HB3 0.21 0.08 -0.01 -0.04 2.70 2.93 2d8hA12 TRP 54 H 0.36 0.08 0.14 -0.55 7.97 8.00 2d8hA12 TRP 54 HA -0.34 0.11 0.76 -0.75 4.62 4.40 2d8hA12 TRP 54 HB2 -0.04 -0.02 0.09 -0.04 3.23 3.21 2d8hA12 TRP 54 HB3 -0.11 0.00 -0.09 -0.04 3.23 2.99 2d8hA12 TRP 54 HD1 -0.07 -0.03 -0.08 -0.04 7.22 7.00 2d8hA12 TRP 54 HE1 -0.04 0.03 -0.01 -0.04 10.20 10.13 2d8hA12 TRP 54 HE3 -0.03 -0.04 -0.42 -0.04 7.59 7.06 2d8hA12 TRP 54 HZ2 -0.01 0.02 -0.00 -0.04 7.44 7.40 2d8hA12 TRP 54 HZ3 0.13 0.05 -0.07 -0.04 7.13 7.20 2d8hA12 TRP 54 HH2 0.23 -0.03 0.01 -0.04 7.19 7.36 2d8hA12 TRP 55 H -0.48 0.67 0.40 -0.55 7.97 8.01 2d8hA12 TRP 55 HA -0.13 0.19 0.99 -0.75 4.62 4.92 2d8hA12 TRP 55 HB2 -0.71 0.01 0.03 -0.04 3.23 2.53 2d8hA12 TRP 55 HB3 -0.25 0.01 0.10 -0.04 3.23 3.05 2d8hA12 TRP 55 HD1 -0.07 0.19 -0.48 -0.04 7.22 6.82 2d8hA12 TRP 55 HE1 -0.03 0.16 0.07 -0.04 10.20 10.36 2d8hA12 TRP 55 HE3 -0.11 -0.01 -0.09 -0.04 7.59 7.35 2d8hA12 TRP 55 HZ2 0.00 -0.09 -0.36 -0.04 7.44 6.95 2d8hA12 TRP 55 HZ3 -0.02 -0.02 -0.10 -0.04 7.13 6.95 2d8hA12 TRP 55 HH2 -0.00 -0.04 -0.09 -0.04 7.19 7.01 2d8hA12 GLU 56 H 0.06 0.72 0.36 -0.55 8.60 9.19 2d8hA12 GLU 56 HA 0.11 0.27 1.06 -0.75 4.29 4.98 2d8hA12 GLU 56 HB2 0.08 -0.02 -0.04 -0.04 2.09 2.07 2d8hA12 GLU 56 HB3 0.05 -0.01 0.27 -0.04 1.99 2.25 2d8hA12 GLU 56 HG2 0.10 -0.00 -0.20 -0.04 2.34 2.20 2d8hA12 GLU 56 HG3 0.12 0.02 -0.14 -0.04 2.34 2.30 2d8hA12 GLY 57 H 0.37 0.48 0.22 -0.55 8.43 8.96 2d8hA12 GLY 57 HA2 0.17 0.12 1.01 -0.51 4.01 4.79 2d8hA12 GLY 57 HA3 0.38 -0.03 0.06 -0.51 4.01 3.91 2d8hA12 LYS 58 H 0.09 0.41 0.22 -0.55 8.42 8.58 2d8hA12 LYS 58 HA 0.08 0.33 1.13 -0.75 4.32 5.10 2d8hA12 LYS 58 HB2 0.05 0.01 0.15 -0.04 1.87 2.04 2d8hA12 LYS 58 HB3 0.04 -0.06 -0.04 -0.04 1.79 1.69 2d8hA12 LYS 58 HG2 0.05 0.13 -0.09 -0.04 1.46 1.51 2d8hA12 LYS 58 HG3 0.07 -0.02 -0.22 -0.04 1.46 1.25 2d8hA12 LYS 58 HD2 0.04 -0.01 -0.07 -0.04 1.69 1.61 2d8hA12 LYS 58 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.62 2d8hA12 LYS 58 HE2 0.03 -0.06 -0.04 -0.04 2.99 2.88 2d8hA12 LYS 58 HE3 0.03 0.08 -0.07 -0.04 2.99 3.00 2d8hA12 LEU 59 H 0.06 0.80 0.14 -0.55 8.37 8.82 2d8hA12 LEU 59 HA 0.02 0.13 0.90 -0.75 4.35 4.64 2d8hA12 LEU 59 HB2 -0.01 0.06 -0.12 -0.04 1.64 1.52 2d8hA12 LEU 59 HB3 0.05 -0.00 -0.07 -0.04 1.64 1.58 2d8hA12 LEU 59 HG 0.05 -0.00 -0.35 -0.04 1.64 1.29 2d8hA12 LEU 59 HD13 0.02 -0.01 0.02 -0.04 0.93 0.91 2d8hA12 LEU 59 HD23 0.11 0.00 0.02 -0.04 0.89 0.97 2d8hA12 ARG 60 H 0.02 0.21 0.17 -0.55 8.46 8.31 2d8hA12 ARG 60 HA 0.02 0.05 0.38 -0.75 4.34 4.03 2d8hA12 ARG 60 HB2 0.03 0.12 0.03 -0.04 1.90 2.05 2d8hA12 ARG 60 HB3 0.02 0.02 0.23 -0.04 1.80 2.03 2d8hA12 ARG 60 HG2 0.03 -0.04 -0.10 -0.04 1.67 1.52 2d8hA12 ARG 60 HG3 0.02 0.03 0.02 -0.04 1.67 1.70 2d8hA12 ARG 60 HD2 0.02 -0.03 0.16 -0.04 3.22 3.32 2d8hA12 ARG 60 HD3 0.02 0.01 0.07 -0.04 3.22 3.27 2d8hA12 GLY 61 H 0.03 0.05 -0.32 -0.55 8.43 7.64 2d8hA12 GLY 61 HA2 0.03 -0.01 0.30 -0.51 4.01 3.81 2d8hA12 GLY 61 HA3 0.03 0.12 0.53 -0.51 4.01 4.17 2d8hA12 GLN 62 H 0.04 0.45 -0.76 -0.55 8.47 7.66 2d8hA12 GLN 62 HA 0.05 0.07 0.53 -0.75 4.36 4.26 2d8hA12 GLN 62 HB2 0.07 0.14 0.15 -0.04 2.15 2.46 2d8hA12 GLN 62 HB3 0.08 -0.05 0.13 -0.04 2.02 2.13 2d8hA12 GLN 62 HG2 0.04 0.15 0.10 -0.04 2.40 2.64 2d8hA12 GLN 62 HG3 0.05 -0.05 0.08 -0.04 2.39 2.43 2d8hA12 GLN 62 HE21 0.04 -0.02 0.05 -0.04 6.97 7.00 2d8hA12 GLN 62 HE22 0.04 -0.02 0.04 -0.04 7.69 7.71 2d8hA12 THR 63 H 0.08 0.23 0.25 -0.55 8.28 8.30 2d8hA12 THR 63 HA 0.11 0.21 0.94 -0.75 4.39 4.89 2d8hA12 THR 63 HB 0.07 -0.02 0.04 -0.04 4.32 4.37 2d8hA12 THR 63 HG23 0.09 0.05 -0.04 -0.04 1.22 1.28 2d8hA12 GLY 64 H 0.18 0.48 0.29 -0.55 8.43 8.83 2d8hA12 GLY 64 HA2 0.16 0.21 0.43 -0.51 4.01 4.31 2d8hA12 GLY 64 HA3 0.22 0.14 -0.18 -0.51 4.01 3.67 2d8hA12 ILE 65 H 0.26 0.20 0.16 -0.55 8.25 8.31 2d8hA12 ILE 65 HA 0.21 0.37 0.89 -0.75 4.18 4.90 2d8hA12 ILE 65 HB 0.42 -0.02 -0.04 -0.04 1.89 2.21 2d8hA12 ILE 65 HG12 0.18 0.07 -0.08 -0.04 1.49 1.62 2d8hA12 ILE 65 HG13 0.43 -0.12 0.02 -0.04 1.21 1.50 2d8hA12 ILE 65 HG23 0.14 0.00 -0.14 -0.04 0.93 0.89 2d8hA12 ILE 65 HD13 -0.06 0.00 -0.10 -0.04 0.88 0.69 2d8hA12 PHE 66 H -0.12 0.64 0.33 -0.55 8.34 8.65 2d8hA12 PHE 66 HA -0.80 0.08 0.53 -0.75 4.62 3.68 2d8hA12 PHE 66 HB2 -0.41 0.04 -0.03 -0.04 3.15 2.71 2d8hA12 PHE 66 HB3 0.03 0.08 -0.31 -0.04 3.06 2.81 2d8hA12 PHE 66 HD2 -0.23 0.15 -0.44 -0.04 7.28 6.72 2d8hA12 PHE 66 HE2 -0.12 -0.05 -0.25 -0.04 7.38 6.92 2d8hA12 PHE 66 HZ 0.00 -0.00 -0.26 -0.04 7.32 7.02 2d8hA12 PRO 67 HA -1.21 0.20 0.50 -0.51 4.44 3.42 2d8hA12 PRO 67 HB2 -0.49 -0.08 0.03 -0.04 2.28 1.70 2d8hA12 PRO 67 HB3 -1.19 0.11 0.09 -0.04 2.02 0.99 2d8hA12 PRO 67 HG2 -1.11 -0.00 0.11 -0.04 2.03 0.98 2d8hA12 PRO 67 HG3 -1.33 0.08 0.07 -0.04 2.03 0.81 2d8hA12 PRO 67 HD2 -1.35 0.13 0.18 -0.04 3.68 2.59 2d8hA12 PRO 67 HD3 -3.11 0.14 0.15 -0.04 3.65 0.78 2d8hA12 ALA 68 H -0.90 0.63 0.35 -0.55 8.40 7.94 2d8hA12 ALA 68 HA -0.55 0.01 0.34 -0.75 4.34 3.38 2d8hA12 ALA 68 HB3 -2.01 0.01 0.16 -0.04 1.41 -0.47 2d8hA12 ASN 69 H -0.32 0.11 -0.55 -0.55 8.53 7.23 2d8hA12 ASN 69 HA -0.15 0.10 0.40 -0.75 4.76 4.36 2d8hA12 ASN 69 HB2 0.03 0.03 -0.01 -0.04 2.88 2.89 2d8hA12 ASN 69 HB3 -0.11 -0.05 -0.01 -0.04 2.79 2.58 2d8hA12 ASN 69 HD21 -0.01 -0.00 -0.03 -0.04 7.03 6.94 2d8hA12 ASN 69 HD22 0.34 0.03 -0.15 -0.04 7.74 7.91 2d8hA12 TYR 70 H 0.05 0.48 -0.47 -0.55 8.29 7.81 2d8hA12 TYR 70 HA 0.15 0.11 0.63 -0.75 4.56 4.70 2d8hA12 TYR 70 HB2 -0.04 0.23 0.05 -0.04 3.06 3.26 2d8hA12 TYR 70 HB3 0.24 -0.02 -0.03 -0.04 2.98 3.12 2d8hA12 TYR 70 HD2 0.10 -0.03 -0.27 -0.04 7.15 6.91 2d8hA12 TYR 70 HE2 0.10 0.08 -0.01 -0.04 6.85 6.99 2d8hA12 VAL 71 H -0.03 0.31 -0.36 -0.55 8.24 7.61 2d8hA12 VAL 71 HA -0.08 0.12 0.90 -0.75 4.13 4.30 2d8hA12 VAL 71 HB -0.08 -0.09 -0.23 -0.04 2.12 1.68 2d8hA12 VAL 71 HG13 -0.33 0.02 -0.35 -0.04 0.97 0.27 2d8hA12 VAL 71 HG23 0.12 0.03 -0.20 -0.04 0.95 0.86 2d8hA12 THR 72 H -0.03 0.17 0.13 -0.55 8.28 8.00 2d8hA12 THR 72 HA -0.01 0.14 0.73 -0.75 4.39 4.49 2d8hA12 THR 72 HB -0.06 0.15 -0.12 -0.04 4.32 4.24 2d8hA12 THR 72 HG23 -0.06 -0.02 0.09 -0.04 1.22 1.19 2d8hA12 MET 73 H 0.06 0.18 0.08 -0.55 8.47 8.24 2d8hA12 MET 73 HA 0.04 0.32 0.93 -0.75 4.52 5.06 2d8hA12 MET 73 HB2 0.05 0.05 0.14 -0.04 2.15 2.36 2d8hA12 MET 73 HB3 0.14 -0.02 -0.06 -0.04 2.03 2.04 2d8hA12 MET 73 HG2 0.20 -0.03 -0.01 -0.04 2.63 2.75 2d8hA12 MET 73 HG3 0.08 0.00 -0.10 -0.04 2.56 2.50 2d8hA12 MET 73 HE3 0.07 -0.01 -0.06 -0.04 2.10 2.06 2d8hA12 ASN 74 H 0.00 -0.01 -0.32 -0.55 8.53 7.66 2d8hA12 ASN 74 HA -0.00 -0.05 0.32 -0.75 4.76 4.27 2d8hA12 ASN 74 HB2 -0.01 0.04 -0.01 -0.04 2.88 2.86 2d8hA12 ASN 74 HB3 -0.02 -0.05 0.05 -0.04 2.79 2.73 2d8hA12 ASN 74 HD21 -0.01 -0.08 -0.10 -0.04 7.03 6.79 2d8hA12 ASN 74 HD22 -0.02 0.03 -0.09 -0.04 7.74 7.63 2d8hA12 SER 75 H -0.00 0.04 0.17 -0.55 8.46 8.12 2d8hA12 SER 75 HA -0.00 0.19 0.84 -0.75 4.49 4.76 2d8hA12 SER 75 HB2 -0.00 -0.07 0.20 -0.04 3.95 4.03 2d8hA12 SER 75 HB3 -0.00 0.00 0.02 -0.04 3.93 3.91 2d8hA12 GLY 76 H -0.00 0.28 0.20 -0.55 8.43 8.36 2d8hA12 GLY 76 HA2 -0.01 -0.03 0.27 -0.51 4.01 3.74 2d8hA12 GLY 76 HA3 -0.01 0.15 0.65 -0.51 4.01 4.29 2d8hA12 PRO 77 HA -0.01 0.02 0.46 -0.51 4.44 4.41 2d8hA12 PRO 77 HB2 -0.01 0.15 -0.00 -0.04 2.28 2.38 2d8hA12 PRO 77 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 2d8hA12 PRO 77 HG2 -0.01 0.04 0.01 -0.04 2.03 2.03 2d8hA12 PRO 77 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 2d8hA12 PRO 77 HD2 -0.01 0.13 0.18 -0.04 3.68 3.94 2d8hA12 PRO 77 HD3 -0.01 0.10 0.17 -0.04 3.65 3.87 2d8hA12 SER 78 H -0.01 0.05 0.15 -0.55 8.46 8.11 2d8hA12 SER 78 HA -0.01 0.16 0.57 -0.75 4.49 4.45 2d8hA12 SER 78 HB2 -0.01 -0.01 0.11 -0.04 3.95 4.01 2d8hA12 SER 78 HB3 -0.01 0.00 0.10 -0.04 3.93 3.99 2d8hA12 SER 79 H -0.01 0.12 0.12 -0.55 8.46 8.14 2d8hA12 SER 79 HA -0.01 0.12 0.62 -0.75 4.49 4.47 2d8hA12 SER 79 HB2 -0.02 0.05 0.04 -0.04 3.95 3.98 2d8hA12 SER 79 HB3 -0.02 0.01 0.06 -0.04 3.93 3.95 2d8hA12 GLY 80 H -0.01 0.14 0.05 -0.55 8.43 8.07 2d8hA12 GLY 80 HA2 -0.01 0.23 0.63 -0.51 4.01 4.36 2d8hA12 GLY 80 HA3 -0.01 0.06 0.12 -0.51 4.01 3.67