============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 9 0.840 -4.978 -13.587 -8.221 -99.200 -91.000 PHE 14 1.000 -3.189 -9.782 -6.322 -99.200 -91.000 TRP 58 1.040 -41.189 -74.428 12.030 -99.200 -91.000 TRP6 58 1.020 -39.716 -73.115 10.736 -99.200 -91.000 HIS 64 0.900 -40.828 -94.799 16.269 -99.200 -91.000 HIS 65 0.900 -45.664 -99.871 16.852 -99.200 -91.000 HIS 66 0.900 -49.180 -93.820 13.081 -99.200 -91.000 HIS 67 0.900 -52.303 -99.272 17.476 -99.200 -91.000 HIS 68 0.900 -49.806-101.662 10.369 -99.200 -91.000 HIS 69 0.900 -57.135 -99.261 8.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nwtA12 MET 1 HA -0.00 -0.02 0.23 -0.75 4.52 3.97 2nwtA12 MET 1 HB2 -0.00 0.05 -0.04 -0.04 2.15 2.11 2nwtA12 MET 1 HB3 -0.00 -0.04 0.05 -0.04 2.03 2.00 2nwtA12 MET 1 HG2 -0.00 -0.02 0.05 -0.04 2.63 2.61 2nwtA12 MET 1 HG3 -0.00 -0.03 0.03 -0.04 2.56 2.52 2nwtA12 MET 1 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 2nwtA12 PRO 2 HA -0.00 0.05 0.63 -0.51 4.44 4.60 2nwtA12 PRO 2 HB2 -0.01 0.01 -0.05 -0.04 2.28 2.20 2nwtA12 PRO 2 HB3 -0.01 0.01 0.10 -0.04 2.02 2.09 2nwtA12 PRO 2 HG2 -0.01 0.01 0.06 -0.04 2.03 2.05 2nwtA12 PRO 2 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 2nwtA12 PRO 2 HD2 -0.00 0.06 0.18 -0.04 3.68 3.88 2nwtA12 PRO 2 HD3 -0.00 0.15 0.17 -0.04 3.65 3.93 2nwtA12 LYS 3 H -0.00 0.12 0.19 -0.55 8.42 8.18 2nwtA12 LYS 3 HA -0.00 0.21 0.89 -0.75 4.32 4.66 2nwtA12 LYS 3 HB2 -0.00 -0.07 -0.02 -0.04 1.87 1.74 2nwtA12 LYS 3 HB3 -0.00 0.04 -0.01 -0.04 1.79 1.77 2nwtA12 LYS 3 HG2 -0.00 0.05 -0.09 -0.04 1.46 1.38 2nwtA12 LYS 3 HG3 -0.00 0.08 -0.18 -0.04 1.46 1.32 2nwtA12 LYS 3 HD2 -0.00 -0.05 -0.04 -0.04 1.69 1.56 2nwtA12 LYS 3 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 2nwtA12 LYS 3 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 2nwtA12 LYS 3 HE3 -0.00 0.06 -0.04 -0.04 2.99 2.97 2nwtA12 ILE 4 H -0.00 0.20 0.12 -0.55 8.25 8.02 2nwtA12 ILE 4 HA -0.01 0.16 0.99 -0.75 4.18 4.58 2nwtA12 ILE 4 HB -0.01 0.05 0.06 -0.04 1.89 1.95 2nwtA12 ILE 4 HG12 -0.00 -0.02 0.11 -0.04 1.49 1.54 2nwtA12 ILE 4 HG13 -0.00 0.01 0.02 -0.04 1.21 1.19 2nwtA12 ILE 4 HG23 -0.01 0.01 -0.05 -0.04 0.93 0.85 2nwtA12 ILE 4 HD13 -0.00 0.00 0.09 -0.04 0.88 0.93 2nwtA12 ILE 5 H -0.01 0.19 0.11 -0.55 8.25 7.99 2nwtA12 ILE 5 HA 0.00 0.23 0.90 -0.75 4.18 4.55 2nwtA12 ILE 5 HB 0.00 -0.06 0.06 -0.04 1.89 1.85 2nwtA12 ILE 5 HG12 -0.01 0.06 0.06 -0.04 1.49 1.57 2nwtA12 ILE 5 HG13 -0.00 0.03 -0.07 -0.04 1.21 1.12 2nwtA12 ILE 5 HG23 0.00 0.01 -0.15 -0.04 0.93 0.75 2nwtA12 ILE 5 HD13 -0.00 -0.05 0.03 -0.04 0.88 0.81 2nwtA12 GLU 6 H 0.01 0.10 0.18 -0.55 8.60 8.35 2nwtA12 GLU 6 HA 0.02 0.20 0.53 -0.75 4.29 4.28 2nwtA12 GLU 6 HB2 0.02 -0.05 0.14 -0.04 2.09 2.15 2nwtA12 GLU 6 HB3 0.03 0.09 0.00 -0.04 1.99 2.06 2nwtA12 GLU 6 HG2 0.02 0.06 -0.10 -0.04 2.34 2.27 2nwtA12 GLU 6 HG3 0.01 -0.02 -0.06 -0.04 2.34 2.23 2nwtA12 ALA 7 H 0.05 0.31 0.25 -0.55 8.40 8.46 2nwtA12 ALA 7 HA 0.06 0.09 0.67 -0.75 4.34 4.40 2nwtA12 ALA 7 HB3 0.09 0.00 -0.30 -0.04 1.41 1.16 2nwtA12 VAL 8 H 0.09 0.95 0.23 -0.55 8.24 8.96 2nwtA12 VAL 8 HA 0.14 0.14 0.93 -0.75 4.13 4.59 2nwtA12 VAL 8 HB 0.04 0.03 0.02 -0.04 2.12 2.17 2nwtA12 VAL 8 HG13 0.06 0.02 -0.04 -0.04 0.97 0.97 2nwtA12 VAL 8 HG23 0.05 0.02 -0.20 -0.04 0.95 0.78 2nwtA12 TYR 9 H 0.20 0.17 0.11 -0.55 8.29 8.22 2nwtA12 TYR 9 HA -0.20 0.34 0.79 -0.75 4.56 4.73 2nwtA12 TYR 9 HB2 -0.21 -0.02 0.01 -0.04 3.06 2.80 2nwtA12 TYR 9 HB3 -0.10 -0.01 0.18 -0.04 2.98 3.02 2nwtA12 TYR 9 HD2 -1.27 -0.01 -0.24 -0.04 7.15 5.59 2nwtA12 TYR 9 HE2 -0.35 0.06 -0.20 -0.04 6.85 6.31 2nwtA12 GLU 10 H -0.28 0.76 0.44 -0.55 8.60 8.96 2nwtA12 GLU 10 HA -0.15 0.10 0.94 -0.75 4.29 4.43 2nwtA12 GLU 10 HB2 -0.06 0.04 -0.12 -0.04 2.09 1.91 2nwtA12 GLU 10 HB3 -0.10 0.03 0.12 -0.04 1.99 2.00 2nwtA12 GLU 10 HG2 -0.05 -0.01 0.03 -0.04 2.34 2.26 2nwtA12 GLU 10 HG3 -0.04 0.02 -0.02 -0.04 2.34 2.26 2nwtA12 ASN 11 H -0.18 0.20 0.16 -0.55 8.53 8.16 2nwtA12 ASN 11 HA -0.14 0.04 0.32 -0.75 4.76 4.22 2nwtA12 ASN 11 HB2 -0.12 0.01 -0.35 -0.04 2.88 2.38 2nwtA12 ASN 11 HB3 -0.12 0.05 0.24 -0.04 2.79 2.92 2nwtA12 ASN 11 HD21 -0.07 -0.04 -0.03 -0.04 7.03 6.86 2nwtA12 ASN 11 HD22 -0.05 0.02 0.01 -0.04 7.74 7.68 2nwtA12 GLY 12 H -0.70 0.05 -0.35 -0.55 8.43 6.88 2nwtA12 GLY 12 HA2 -0.55 -0.02 0.20 -0.51 4.01 3.13 2nwtA12 GLY 12 HA3 -0.22 0.15 0.51 -0.51 4.01 3.94 2nwtA12 VAL 13 H -0.77 0.16 -0.38 -0.55 8.24 6.70 2nwtA12 VAL 13 HA -0.18 0.15 0.79 -0.75 4.13 4.13 2nwtA12 VAL 13 HB -0.15 0.03 -0.08 -0.04 2.12 1.87 2nwtA12 VAL 13 HG13 -0.01 0.02 -0.05 -0.04 0.97 0.90 2nwtA12 VAL 13 HG23 -0.13 0.05 -0.26 -0.04 0.95 0.56 2nwtA12 PHE 14 H 0.16 0.20 0.07 -0.55 8.34 8.21 2nwtA12 PHE 14 HA 0.10 0.11 0.79 -0.75 4.62 4.87 2nwtA12 PHE 14 HB2 0.07 0.02 0.09 -0.04 3.15 3.30 2nwtA12 PHE 14 HB3 0.08 -0.01 -0.16 -0.04 3.06 2.93 2nwtA12 PHE 14 HD2 0.14 0.01 -0.11 -0.04 7.28 7.28 2nwtA12 PHE 14 HE2 0.00 0.02 -0.09 -0.04 7.38 7.28 2nwtA12 PHE 14 HZ -0.17 0.02 -0.09 -0.04 7.32 7.05 2nwtA12 LYS 15 H 0.09 0.77 0.20 -0.55 8.42 8.93 2nwtA12 LYS 15 HA 0.06 0.21 0.93 -0.75 4.32 4.76 2nwtA12 LYS 15 HB2 0.01 0.03 0.27 -0.04 1.87 2.14 2nwtA12 LYS 15 HB3 0.02 0.12 0.08 -0.04 1.79 1.96 2nwtA12 LYS 15 HG2 -0.00 0.03 -0.04 -0.04 1.46 1.40 2nwtA12 LYS 15 HG3 -0.04 -0.05 -0.17 -0.04 1.46 1.16 2nwtA12 LYS 15 HD2 -0.04 -0.05 0.03 -0.04 1.69 1.59 2nwtA12 LYS 15 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 2nwtA12 LYS 15 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 2nwtA12 LYS 15 HE3 -0.07 0.07 -0.03 -0.04 2.99 2.92 2nwtA12 PRO 16 HA 0.05 0.01 0.70 -0.51 4.44 4.69 2nwtA12 PRO 16 HB2 0.02 -0.08 -0.17 -0.04 2.28 2.00 2nwtA12 PRO 16 HB3 0.03 -0.01 0.06 -0.04 2.02 2.06 2nwtA12 PRO 16 HG2 0.03 0.08 -0.01 -0.04 2.03 2.09 2nwtA12 PRO 16 HG3 0.03 0.06 0.01 -0.04 2.03 2.09 2nwtA12 PRO 16 HD2 0.04 0.12 0.25 -0.04 3.68 4.05 2nwtA12 PRO 16 HD3 0.07 0.19 0.01 -0.04 3.65 3.88 2nwtA12 LEU 17 H 0.03 0.46 0.36 -0.55 8.37 8.67 2nwtA12 LEU 17 HA 0.02 0.19 0.83 -0.75 4.35 4.63 2nwtA12 LEU 17 HB2 0.02 -0.16 0.28 -0.04 1.64 1.74 2nwtA12 LEU 17 HB3 0.01 0.04 0.08 -0.04 1.64 1.73 2nwtA12 LEU 17 HG 0.03 0.04 -0.09 -0.04 1.64 1.57 2nwtA12 LEU 17 HD13 0.02 -0.01 0.02 -0.04 0.93 0.91 2nwtA12 LEU 17 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 2nwtA12 GLN 18 H 0.01 0.01 0.24 -0.55 8.47 8.19 2nwtA12 GLN 18 HA 0.01 0.25 0.75 -0.75 4.36 4.61 2nwtA12 GLN 18 HB2 0.01 0.03 0.12 -0.04 2.15 2.26 2nwtA12 GLN 18 HB3 0.01 0.05 -0.15 -0.04 2.02 1.88 2nwtA12 GLN 18 HG2 0.01 0.01 -0.02 -0.04 2.40 2.36 2nwtA12 GLN 18 HG3 0.01 -0.07 0.01 -0.04 2.39 2.29 2nwtA12 GLN 18 HE21 0.01 0.07 -0.19 -0.04 6.97 6.82 2nwtA12 GLN 18 HE22 0.00 -0.00 -0.06 -0.04 7.69 7.59 2nwtA12 LYS 19 H 0.01 -0.05 0.09 -0.55 8.42 7.92 2nwtA12 LYS 19 HA 0.01 0.10 0.21 -0.75 4.32 3.88 2nwtA12 LYS 19 HB2 0.01 0.06 -0.02 -0.04 1.87 1.89 2nwtA12 LYS 19 HB3 0.01 -0.02 -0.02 -0.04 1.79 1.72 2nwtA12 LYS 19 HG2 0.01 -0.24 0.23 -0.04 1.46 1.43 2nwtA12 LYS 19 HG3 0.01 -0.14 0.04 -0.04 1.46 1.33 2nwtA12 LYS 19 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 2nwtA12 LYS 19 HD3 0.01 0.05 -0.20 -0.04 1.68 1.50 2nwtA12 LYS 19 HE2 0.01 0.04 0.09 -0.04 2.99 3.09 2nwtA12 LYS 19 HE3 0.01 -0.23 0.19 -0.04 2.99 2.92 2nwtA12 VAL 20 H 0.00 0.05 0.10 -0.55 8.24 7.85 2nwtA12 VAL 20 HA 0.00 -0.03 0.41 -0.75 4.13 3.75 2nwtA12 VAL 20 HB 0.00 0.24 0.10 -0.04 2.12 2.43 2nwtA12 VAL 20 HG13 -0.00 -0.02 -0.04 -0.04 0.97 0.87 2nwtA12 VAL 20 HG23 -0.00 0.00 -0.16 -0.04 0.95 0.74 2nwtA12 ASP 21 H 0.00 0.09 0.18 -0.55 8.40 8.12 2nwtA12 ASP 21 HA 0.00 0.21 0.64 -0.75 4.63 4.73 2nwtA12 ASP 21 HB2 0.00 0.10 -0.19 -0.04 2.71 2.58 2nwtA12 ASP 21 HB3 0.00 -0.01 -0.00 -0.04 2.70 2.65 2nwtA12 LEU 22 H 0.00 0.02 0.10 -0.55 8.37 7.95 2nwtA12 LEU 22 HA -0.00 0.18 0.39 -0.75 4.35 4.17 2nwtA12 LEU 22 HB2 -0.00 0.00 0.06 -0.04 1.64 1.66 2nwtA12 LEU 22 HB3 -0.00 0.08 0.15 -0.04 1.64 1.83 2nwtA12 LEU 22 HG -0.00 -0.28 0.08 -0.04 1.64 1.40 2nwtA12 LEU 22 HD13 -0.00 0.03 0.02 -0.04 0.93 0.93 2nwtA12 LEU 22 HD23 -0.00 0.04 -0.10 -0.04 0.89 0.78 2nwtA12 LYS 23 H 0.00 -0.10 -0.36 -0.55 8.42 7.41 2nwtA12 LYS 23 HA 0.00 0.01 0.17 -0.75 4.32 3.75 2nwtA12 LYS 23 HB2 0.00 0.08 -0.34 -0.04 1.87 1.56 2nwtA12 LYS 23 HB3 0.00 0.29 -0.29 -0.04 1.79 1.74 2nwtA12 LYS 23 HG2 0.00 0.07 0.00 -0.04 1.46 1.49 2nwtA12 LYS 23 HG3 0.00 -0.05 0.04 -0.04 1.46 1.42 2nwtA12 LYS 23 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 2nwtA12 LYS 23 HD3 0.00 0.05 -0.06 -0.04 1.68 1.63 2nwtA12 LYS 23 HE2 0.00 0.02 -0.01 -0.04 2.99 2.97 2nwtA12 LYS 23 HE3 0.00 -0.03 0.00 -0.04 2.99 2.93 2nwtA12 GLU 24 H 0.00 0.11 0.09 -0.55 8.60 8.26 2nwtA12 GLU 24 HA 0.01 -0.04 0.31 -0.75 4.29 3.82 2nwtA12 GLU 24 HB2 0.01 0.03 0.10 -0.04 2.09 2.19 2nwtA12 GLU 24 HB3 0.01 0.03 0.04 -0.04 1.99 2.02 2nwtA12 GLU 24 HG2 0.01 0.04 0.05 -0.04 2.34 2.39 2nwtA12 GLU 24 HG3 0.01 0.00 0.07 -0.04 2.34 2.38 2nwtA12 GLY 25 H 0.01 0.10 0.19 -0.55 8.43 8.18 2nwtA12 GLY 25 HA2 0.01 -0.01 0.32 -0.51 4.01 3.82 2nwtA12 GLY 25 HA3 0.00 0.12 0.60 -0.51 4.01 4.23 2nwtA12 GLU 26 H 0.00 0.11 -0.05 -0.55 8.60 8.12 2nwtA12 GLU 26 HA -0.00 0.09 0.54 -0.75 4.29 4.17 2nwtA12 GLU 26 HB2 -0.00 0.46 -0.13 -0.04 2.09 2.38 2nwtA12 GLU 26 HB3 -0.00 -0.17 -0.06 -0.04 1.99 1.72 2nwtA12 GLU 26 HG2 -0.00 -0.09 -0.09 -0.04 2.34 2.12 2nwtA12 GLU 26 HG3 -0.01 -0.06 -0.20 -0.04 2.34 2.02 2nwtA12 ARG 27 H -0.01 0.15 0.15 -0.55 8.46 8.20 2nwtA12 ARG 27 HA -0.02 0.06 0.45 -0.75 4.34 4.08 2nwtA12 ARG 27 HB2 -0.01 -0.02 0.18 -0.04 1.90 2.01 2nwtA12 ARG 27 HB3 -0.02 0.01 -0.09 -0.04 1.80 1.67 2nwtA12 ARG 27 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.61 2nwtA12 ARG 27 HG3 -0.01 0.01 -0.03 -0.04 1.67 1.60 2nwtA12 ARG 27 HD2 -0.00 0.08 -0.18 -0.04 3.22 3.08 2nwtA12 ARG 27 HD3 -0.00 -0.04 0.11 -0.04 3.22 3.24 2nwtA12 VAL 28 H -0.03 0.25 0.26 -0.55 8.24 8.16 2nwtA12 VAL 28 HA -0.04 0.20 0.90 -0.75 4.13 4.43 2nwtA12 VAL 28 HB -0.06 0.01 0.01 -0.04 2.12 2.03 2nwtA12 VAL 28 HG13 -0.03 0.02 -0.24 -0.04 0.97 0.68 2nwtA12 VAL 28 HG23 -0.08 0.00 -0.12 -0.04 0.95 0.71 2nwtA12 LYS 29 H -0.06 0.23 0.15 -0.55 8.42 8.18 2nwtA12 LYS 29 HA -0.09 0.19 1.00 -0.75 4.32 4.66 2nwtA12 LYS 29 HB2 -0.04 -0.01 0.04 -0.04 1.87 1.82 2nwtA12 LYS 29 HB3 -0.05 0.05 -0.03 -0.04 1.79 1.72 2nwtA12 LYS 29 HG2 -0.04 0.08 -0.10 -0.04 1.46 1.36 2nwtA12 LYS 29 HG3 -0.03 -0.02 -0.28 -0.04 1.46 1.08 2nwtA12 LYS 29 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.57 2nwtA12 LYS 29 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 2nwtA12 LYS 29 HE2 -0.02 0.00 -0.08 -0.04 2.99 2.86 2nwtA12 LYS 29 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.89 2nwtA12 ILE 30 H -0.13 0.17 0.11 -0.55 8.25 7.85 2nwtA12 ILE 30 HA -0.16 0.09 0.49 -0.75 4.18 3.84 2nwtA12 ILE 30 HB -0.18 0.00 0.02 -0.04 1.89 1.69 2nwtA12 ILE 30 HG12 -0.34 -0.00 0.02 -0.04 1.49 1.12 2nwtA12 ILE 30 HG13 -1.07 0.02 -0.05 -0.04 1.21 0.06 2nwtA12 ILE 30 HG23 -0.21 0.01 -0.16 -0.04 0.93 0.53 2nwtA12 ILE 30 HD13 -0.58 0.00 -0.23 -0.04 0.88 0.03 2nwtA12 LYS 31 H -0.06 0.22 0.20 -0.55 8.42 8.22 2nwtA12 LYS 31 HA -0.03 0.16 0.89 -0.75 4.32 4.59 2nwtA12 LYS 31 HB2 -0.03 -0.00 0.06 -0.04 1.87 1.86 2nwtA12 LYS 31 HB3 -0.01 0.05 -0.14 -0.04 1.79 1.65 2nwtA12 LYS 31 HG2 -0.02 -0.01 -0.04 -0.04 1.46 1.36 2nwtA12 LYS 31 HG3 -0.02 0.02 0.04 -0.04 1.46 1.46 2nwtA12 LYS 31 HD2 -0.04 0.09 -0.50 -0.04 1.69 1.20 2nwtA12 LYS 31 HD3 -0.03 0.03 -0.19 -0.04 1.68 1.45 2nwtA12 LYS 31 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.86 2nwtA12 LYS 31 HE3 -0.02 0.00 -0.06 -0.04 2.99 2.87 2nwtA12 LEU 32 H -0.01 0.17 0.08 -0.55 8.37 8.07 2nwtA12 LEU 32 HA 0.02 0.07 0.70 -0.75 4.35 4.38 2nwtA12 LEU 32 HB2 -0.00 -0.01 0.10 -0.04 1.64 1.69 2nwtA12 LEU 32 HB3 0.01 0.09 0.01 -0.04 1.64 1.71 2nwtA12 LEU 32 HG -0.00 0.02 -0.00 -0.04 1.64 1.62 2nwtA12 LEU 32 HD13 0.02 0.00 -0.09 -0.04 0.93 0.82 2nwtA12 LEU 32 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.79 2nwtA12 GLU 33 H 0.02 0.10 0.18 -0.55 8.60 8.34 2nwtA12 GLU 33 HA 0.01 0.02 0.37 -0.75 4.29 3.93 2nwtA12 GLU 33 HB2 0.02 0.01 0.13 -0.04 2.09 2.20 2nwtA12 GLU 33 HB3 0.02 -0.02 0.11 -0.04 1.99 2.06 2nwtA12 GLU 33 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 2nwtA12 GLU 33 HG3 0.01 0.24 -0.16 -0.04 2.34 2.38 2nwtA12 LEU 34 H 0.00 0.05 0.18 -0.55 8.37 8.06 2nwtA12 LEU 34 HA 0.00 0.11 0.37 -0.75 4.35 4.08 2nwtA12 LEU 34 HB2 0.00 -0.04 0.11 -0.04 1.64 1.66 2nwtA12 LEU 34 HB3 0.00 0.06 0.01 -0.04 1.64 1.67 2nwtA12 LEU 34 HG -0.00 0.07 0.04 -0.04 1.64 1.70 2nwtA12 LEU 34 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 2nwtA12 LEU 34 HD23 -0.00 0.01 0.03 -0.04 0.89 0.89 2nwtA12 LYS 35 H 0.00 0.19 0.19 -0.55 8.42 8.25 2nwtA12 LYS 35 HA 0.00 0.16 0.90 -0.75 4.32 4.64 2nwtA12 LYS 35 HB2 0.00 0.08 -0.10 -0.04 1.87 1.80 2nwtA12 LYS 35 HB3 0.00 0.04 0.02 -0.04 1.79 1.82 2nwtA12 LYS 35 HG2 0.00 0.05 -0.05 -0.04 1.46 1.42 2nwtA12 LYS 35 HG3 0.00 -0.10 0.10 -0.04 1.46 1.42 2nwtA12 LYS 35 HD2 0.00 0.03 -0.07 -0.04 1.69 1.61 2nwtA12 LYS 35 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 2nwtA12 LYS 35 HE2 0.00 -0.04 0.05 -0.04 2.99 2.96 2nwtA12 LYS 35 HE3 0.00 0.02 -0.27 -0.04 2.99 2.70 2nwtA12 VAL 36 H 0.00 0.16 0.14 -0.55 8.24 7.99 2nwtA12 VAL 36 HA 0.00 0.14 0.87 -0.75 4.13 4.38 2nwtA12 VAL 36 HB 0.00 0.01 0.02 -0.04 2.12 2.11 2nwtA12 VAL 36 HG13 0.00 0.00 0.06 -0.04 0.97 0.99 2nwtA12 VAL 36 HG23 0.00 0.00 -0.15 -0.04 0.95 0.76 2nwtA12 GLU 37 H 0.00 0.17 0.11 -0.55 8.60 8.34 2nwtA12 GLU 37 HA 0.00 0.23 0.98 -0.75 4.29 4.76 2nwtA12 GLU 37 HB2 0.00 0.07 0.06 -0.04 2.09 2.18 2nwtA12 GLU 37 HB3 0.00 0.00 -0.02 -0.04 1.99 1.93 2nwtA12 GLU 37 HG2 0.00 -0.00 0.12 -0.04 2.34 2.42 2nwtA12 GLU 37 HG3 0.00 -0.01 0.18 -0.04 2.34 2.47 2nwtA12 PRO 38 HA 0.00 0.10 0.60 -0.51 4.44 4.63 2nwtA12 PRO 38 HB2 0.00 0.05 0.13 -0.04 2.28 2.42 2nwtA12 PRO 38 HB3 0.00 -0.00 0.05 -0.04 2.02 2.03 2nwtA12 PRO 38 HG2 0.00 0.07 -0.09 -0.04 2.03 1.97 2nwtA12 PRO 38 HG3 0.00 0.02 0.00 -0.04 2.03 2.02 2nwtA12 PRO 38 HD2 0.00 0.08 0.15 -0.04 3.68 3.87 2nwtA12 PRO 38 HD3 0.00 0.30 -0.03 -0.04 3.65 3.88 2nwtA12 ILE 39 H 0.00 0.09 0.14 -0.55 8.25 7.94 2nwtA12 ILE 39 HA 0.00 0.17 0.74 -0.75 4.18 4.34 2nwtA12 ILE 39 HB 0.00 -0.02 0.02 -0.04 1.89 1.85 2nwtA12 ILE 39 HG12 0.00 0.02 0.00 -0.04 1.49 1.47 2nwtA12 ILE 39 HG13 0.00 0.06 -0.07 -0.04 1.21 1.16 2nwtA12 ILE 39 HG23 0.00 0.02 -0.07 -0.04 0.93 0.84 2nwtA12 ILE 39 HD13 0.00 -0.03 0.05 -0.04 0.88 0.87 2nwtA12 ASP 40 H 0.00 0.19 0.13 -0.55 8.40 8.17 2nwtA12 ASP 40 HA 0.00 0.15 0.94 -0.75 4.63 4.96 2nwtA12 ASP 40 HB2 0.00 0.03 -0.04 -0.04 2.71 2.66 2nwtA12 ASP 40 HB3 0.00 -0.01 0.09 -0.04 2.70 2.74 2nwtA12 LEU 41 H 0.00 0.13 0.13 -0.55 8.37 8.09 2nwtA12 LEU 41 HA 0.00 0.12 0.55 -0.75 4.35 4.26 2nwtA12 LEU 41 HB2 0.00 0.01 0.02 -0.04 1.64 1.63 2nwtA12 LEU 41 HB3 0.00 0.01 0.03 -0.04 1.64 1.64 2nwtA12 LEU 41 HG 0.00 -0.01 -0.21 -0.04 1.64 1.38 2nwtA12 LEU 41 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 2nwtA12 LEU 41 HD23 0.00 -0.01 0.08 -0.04 0.89 0.92 2nwtA12 GLY 42 H 0.00 0.18 0.11 -0.55 8.43 8.17 2nwtA12 GLY 42 HA2 0.00 0.15 0.95 -0.51 4.01 4.60 2nwtA12 GLY 42 HA3 0.00 0.04 0.26 -0.51 4.01 3.80 2nwtA12 GLU 43 H 0.00 0.15 0.07 -0.55 8.60 8.28 2nwtA12 GLU 43 HA 0.00 0.10 0.53 -0.75 4.29 4.17 2nwtA12 GLU 43 HB2 0.00 -0.03 0.13 -0.04 2.09 2.15 2nwtA12 GLU 43 HB3 0.00 0.09 0.01 -0.04 1.99 2.05 2nwtA12 GLU 43 HG2 0.00 0.02 0.00 -0.04 2.34 2.32 2nwtA12 GLU 43 HG3 0.00 -0.04 -0.00 -0.04 2.34 2.26 2nwtA12 PRO 44 HA 0.00 0.05 0.52 -0.51 4.44 4.49 2nwtA12 PRO 44 HB2 0.00 0.08 -0.01 -0.04 2.28 2.31 2nwtA12 PRO 44 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2nwtA12 PRO 44 HG2 0.00 0.00 0.07 -0.04 2.03 2.06 2nwtA12 PRO 44 HG3 0.00 0.03 0.10 -0.04 2.03 2.11 2nwtA12 PRO 44 HD2 0.00 0.03 0.25 -0.04 3.68 3.92 2nwtA12 PRO 44 HD3 0.00 0.27 0.33 -0.04 3.65 4.22 2nwtA12 VAL 45 H 0.00 0.11 0.18 -0.55 8.24 7.98 2nwtA12 VAL 45 HA 0.00 0.16 0.83 -0.75 4.13 4.36 2nwtA12 VAL 45 HB 0.00 0.01 0.05 -0.04 2.12 2.14 2nwtA12 VAL 45 HG13 0.00 0.03 0.08 -0.04 0.97 1.04 2nwtA12 VAL 45 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 2nwtA12 SER 46 H 0.00 0.10 0.14 -0.55 8.46 8.15 2nwtA12 SER 46 HA -0.00 0.15 0.64 -0.75 4.49 4.53 2nwtA12 SER 46 HB2 -0.00 0.01 0.02 -0.04 3.95 3.94 2nwtA12 SER 46 HB3 -0.00 -0.01 0.14 -0.04 3.93 4.02 2nwtA12 VAL 47 H -0.00 0.15 0.17 -0.55 8.24 8.00 2nwtA12 VAL 47 HA -0.00 0.15 0.82 -0.75 4.13 4.35 2nwtA12 VAL 47 HB -0.00 0.07 0.06 -0.04 2.12 2.20 2nwtA12 VAL 47 HG13 -0.00 0.01 -0.00 -0.04 0.97 0.94 2nwtA12 VAL 47 HG23 -0.00 -0.03 0.02 -0.04 0.95 0.91 2nwtA12 GLU 48 H -0.00 -0.02 0.25 -0.55 8.60 8.28 2nwtA12 GLU 48 HA -0.00 0.23 0.83 -0.75 4.29 4.60 2nwtA12 GLU 48 HB2 0.00 0.06 -0.17 -0.04 2.09 1.94 2nwtA12 GLU 48 HB3 0.00 0.00 0.04 -0.04 1.99 2.00 2nwtA12 GLU 48 HG2 0.00 0.01 -0.03 -0.04 2.34 2.29 2nwtA12 GLU 48 HG3 0.00 0.01 -0.10 -0.04 2.34 2.21 2nwtA12 GLU 49 H -0.00 -0.10 0.22 -0.55 8.60 8.18 2nwtA12 GLU 49 HA -0.00 0.14 0.28 -0.75 4.29 3.96 2nwtA12 GLU 49 HB2 -0.00 0.08 0.08 -0.04 2.09 2.21 2nwtA12 GLU 49 HB3 -0.00 0.00 0.14 -0.04 1.99 2.09 2nwtA12 GLU 49 HG2 -0.00 -0.21 0.13 -0.04 2.34 2.23 2nwtA12 GLU 49 HG3 -0.00 0.08 -0.13 -0.04 2.34 2.25 2nwtA12 ILE 50 H -0.00 -0.03 -0.43 -0.55 8.25 7.24 2nwtA12 ILE 50 HA -0.00 0.07 0.17 -0.75 4.18 3.66 2nwtA12 ILE 50 HB -0.00 0.02 -0.06 -0.04 1.89 1.80 2nwtA12 ILE 50 HG12 -0.00 0.04 -0.02 -0.04 1.49 1.47 2nwtA12 ILE 50 HG13 -0.00 -0.16 -0.02 -0.04 1.21 0.99 2nwtA12 ILE 50 HG23 -0.00 0.01 -0.01 -0.04 0.93 0.89 2nwtA12 ILE 50 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.83 2nwtA12 LYS 51 H -0.00 0.17 -0.53 -0.55 8.42 7.51 2nwtA12 LYS 51 HA -0.00 -0.01 0.37 -0.75 4.32 3.93 2nwtA12 LYS 51 HB2 -0.00 0.01 0.02 -0.04 1.87 1.86 2nwtA12 LYS 51 HB3 -0.00 -0.04 0.06 -0.04 1.79 1.77 2nwtA12 LYS 51 HG2 -0.00 0.28 0.12 -0.04 1.46 1.81 2nwtA12 LYS 51 HG3 -0.00 -0.01 -0.02 -0.04 1.46 1.39 2nwtA12 LYS 51 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.58 2nwtA12 LYS 51 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.64 2nwtA12 LYS 51 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 2nwtA12 LYS 51 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 2nwtA12 LYS 52 H -0.01 0.15 0.26 -0.55 8.42 8.27 2nwtA12 LYS 52 HA -0.00 0.18 0.81 -0.75 4.32 4.55 2nwtA12 LYS 52 HB2 -0.01 -0.03 0.04 -0.04 1.87 1.83 2nwtA12 LYS 52 HB3 -0.01 -0.01 0.07 -0.04 1.79 1.80 2nwtA12 LYS 52 HG2 -0.00 0.06 -0.02 -0.04 1.46 1.46 2nwtA12 LYS 52 HG3 -0.00 0.16 -0.37 -0.04 1.46 1.20 2nwtA12 LYS 52 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 2nwtA12 LYS 52 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 2nwtA12 LYS 52 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 2nwtA12 LYS 52 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.87 2nwtA12 ILE 53 H -0.01 0.22 0.18 -0.55 8.25 8.09 2nwtA12 ILE 53 HA -0.01 0.15 0.98 -0.75 4.18 4.54 2nwtA12 ILE 53 HB -0.01 -0.00 0.06 -0.04 1.89 1.89 2nwtA12 ILE 53 HG12 -0.01 0.06 -0.17 -0.04 1.49 1.34 2nwtA12 ILE 53 HG13 -0.00 -0.08 -0.35 -0.04 1.21 0.73 2nwtA12 ILE 53 HG23 -0.01 0.09 0.03 -0.04 0.93 0.99 2nwtA12 ILE 53 HD13 0.00 0.00 -0.05 -0.04 0.88 0.79 2nwtA12 ARG 54 H -0.03 0.10 0.14 -0.55 8.46 8.13 2nwtA12 ARG 54 HA -0.03 0.16 0.74 -0.75 4.34 4.45 2nwtA12 ARG 54 HB2 -0.05 0.01 0.03 -0.04 1.90 1.85 2nwtA12 ARG 54 HB3 -0.05 -0.01 0.17 -0.04 1.80 1.87 2nwtA12 ARG 54 HG2 -0.03 0.03 -0.03 -0.04 1.67 1.60 2nwtA12 ARG 54 HG3 -0.03 -0.02 -0.00 -0.04 1.67 1.58 2nwtA12 ARG 54 HD2 -0.04 0.01 0.02 -0.04 3.22 3.16 2nwtA12 ARG 54 HD3 -0.04 0.01 0.03 -0.04 3.22 3.17 2nwtA12 ASP 55 H -0.06 0.14 0.17 -0.55 8.40 8.11 2nwtA12 ASP 55 HA -0.07 0.22 0.91 -0.75 4.63 4.93 2nwtA12 ASP 55 HB2 -0.03 0.05 -0.04 -0.04 2.71 2.65 2nwtA12 ASP 55 HB3 -0.06 -0.01 0.01 -0.04 2.70 2.61 2nwtA12 GLY 56 H -0.22 0.16 0.12 -0.55 8.43 7.95 2nwtA12 GLY 56 HA2 -0.43 0.12 0.68 -0.51 4.01 3.87 2nwtA12 GLY 56 HA3 -0.85 0.03 0.30 -0.51 4.01 2.99 2nwtA12 THR 57 H -0.38 0.21 0.14 -0.55 8.28 7.70 2nwtA12 THR 57 HA -0.17 0.14 0.83 -0.75 4.39 4.44 2nwtA12 THR 57 HB -0.07 0.04 0.02 -0.04 4.32 4.26 2nwtA12 THR 57 HG23 -0.07 0.00 -0.06 -0.04 1.22 1.05 2nwtA12 TRP 58 H 0.14 0.20 0.11 -0.55 7.97 7.88 2nwtA12 TRP 58 HA 0.00 0.13 0.73 -0.75 4.62 4.73 2nwtA12 TRP 58 HB2 0.00 -0.01 0.07 -0.04 3.23 3.26 2nwtA12 TRP 58 HB3 0.01 0.05 0.03 -0.04 3.23 3.28 2nwtA12 TRP 58 HD1 0.01 0.03 0.01 -0.04 7.22 7.22 2nwtA12 TRP 58 HE1 0.00 0.00 -0.04 -0.04 10.20 10.13 2nwtA12 TRP 58 HE3 0.00 -0.03 0.07 -0.04 7.59 7.60 2nwtA12 TRP 58 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.38 2nwtA12 TRP 58 HZ3 0.00 -0.02 0.06 -0.04 7.13 7.14 2nwtA12 TRP 58 HH2 0.00 -0.02 0.03 -0.04 7.19 7.16 2nwtA12 MET 59 H 0.21 0.24 0.18 -0.55 8.47 8.55 2nwtA12 MET 59 HA 0.09 0.14 0.83 -0.75 4.52 4.84 2nwtA12 MET 59 HB2 0.05 0.08 -0.31 -0.04 2.15 1.93 2nwtA12 MET 59 HB3 0.06 0.03 -0.03 -0.04 2.03 2.04 2nwtA12 MET 59 HG2 0.04 -0.07 0.07 -0.04 2.63 2.63 2nwtA12 MET 59 HG3 0.04 0.02 0.08 -0.04 2.56 2.66 2nwtA12 MET 59 HE3 0.01 0.01 -0.05 -0.04 2.10 2.03 2nwtA12 SER 60 H 0.05 0.11 0.12 -0.55 8.46 8.20 2nwtA12 SER 60 HA 0.04 -0.04 0.44 -0.75 4.49 4.17 2nwtA12 SER 60 HB2 0.05 0.20 0.20 -0.04 3.95 4.36 2nwtA12 SER 60 HB3 0.04 0.03 0.13 -0.04 3.93 4.08 2nwtA12 SER 61 H 0.04 0.09 0.07 -0.55 8.46 8.11 2nwtA12 SER 61 HA 0.03 0.28 0.78 -0.75 4.49 4.83 2nwtA12 SER 61 HB2 0.02 -0.02 0.03 -0.04 3.95 3.94 2nwtA12 SER 61 HB3 0.01 0.03 0.12 -0.04 3.93 4.06 2nwtA12 LEU 62 H 0.04 0.01 -0.23 -0.55 8.37 7.64 2nwtA12 LEU 62 HA 0.03 0.09 0.45 -0.75 4.35 4.17 2nwtA12 LEU 62 HB2 0.03 -0.04 0.05 -0.04 1.64 1.64 2nwtA12 LEU 62 HB3 0.05 0.00 0.12 -0.04 1.64 1.77 2nwtA12 LEU 62 HG 0.17 0.02 -0.28 -0.04 1.64 1.51 2nwtA12 LEU 62 HD13 -0.06 0.00 -0.03 -0.04 0.93 0.79 2nwtA12 LEU 62 HD23 0.10 0.00 -0.02 -0.04 0.89 0.93 2nwtA12 GLU 63 H 0.06 0.22 0.10 -0.55 8.60 8.44 2nwtA12 GLU 63 HA 0.03 0.09 0.46 -0.75 4.29 4.11 2nwtA12 GLU 63 HB2 0.05 0.10 -0.15 -0.04 2.09 2.05 2nwtA12 GLU 63 HB3 0.05 -0.01 0.07 -0.04 1.99 2.06 2nwtA12 GLU 63 HG2 -0.01 -0.04 -0.27 -0.04 2.34 1.97 2nwtA12 GLU 63 HG3 0.05 0.03 -0.01 -0.04 2.34 2.37 2nwtA12 HIS 64 H -0.03 0.31 0.07 -0.55 8.41 8.22 2nwtA12 HIS 64 HA -0.06 0.07 0.55 -0.75 4.63 4.44 2nwtA12 HIS 64 HB2 0.00 -0.01 0.08 -0.04 3.26 3.29 2nwtA12 HIS 64 HB3 -0.02 0.07 -0.13 -0.04 3.20 3.08 2nwtA12 HIS 64 HD2 -0.03 -0.09 -0.09 -0.04 6.97 6.72 2nwtA12 HIS 64 HE1 -0.04 0.00 -0.03 -0.04 7.75 7.64 2nwtA12 HIS 65 H 0.01 0.10 0.07 -0.55 8.41 8.05 2nwtA12 HIS 65 HA -0.09 -0.02 0.42 -0.75 4.63 4.18 2nwtA12 HIS 65 HB2 -0.17 -0.06 -0.16 -0.04 3.26 2.83 2nwtA12 HIS 65 HB3 -0.34 0.18 0.25 -0.04 3.20 3.25 2nwtA12 HIS 65 HD2 -0.03 -0.03 0.02 -0.04 6.97 6.89 2nwtA12 HIS 65 HE1 -0.15 -0.03 -0.06 -0.04 7.75 7.47 2nwtA12 HIS 66 H -0.28 0.10 0.12 -0.55 8.41 7.81 2nwtA12 HIS 66 HA -0.23 0.24 0.83 -0.75 4.63 4.72 2nwtA12 HIS 66 HB2 -0.18 -0.05 -0.02 -0.04 3.26 2.98 2nwtA12 HIS 66 HB3 -0.17 0.06 0.12 -0.04 3.20 3.16 2nwtA12 HIS 66 HD2 -0.00 0.01 0.08 -0.04 6.97 7.01 2nwtA12 HIS 66 HE1 0.00 0.01 -0.08 -0.04 7.75 7.64 2nwtA12 HIS 67 H 0.06 0.14 0.14 -0.55 8.41 8.21 2nwtA12 HIS 67 HA -0.19 0.17 0.83 -0.75 4.63 4.69 2nwtA12 HIS 67 HB2 -0.06 -0.01 0.05 -0.04 3.26 3.21 2nwtA12 HIS 67 HB3 -0.03 0.05 0.02 -0.04 3.20 3.20 2nwtA12 HIS 67 HD2 0.01 -0.01 0.01 -0.04 6.97 6.93 2nwtA12 HIS 67 HE1 0.03 0.01 -0.03 -0.04 7.75 7.71 2nwtA12 HIS 68 H 0.08 0.18 0.17 -0.55 8.41 8.29 2nwtA12 HIS 68 HA 0.07 0.19 0.93 -0.75 4.63 5.07 2nwtA12 HIS 68 HB2 -0.01 -0.01 0.10 -0.04 3.26 3.31 2nwtA12 HIS 68 HB3 -0.04 0.05 -0.00 -0.04 3.20 3.16 2nwtA12 HIS 68 HD2 -0.01 0.02 -0.05 -0.04 6.97 6.88 2nwtA12 HIS 68 HE1 -0.08 -0.02 -0.02 -0.04 7.75 7.59 2nwtA12 HIS 69 H 0.04 0.21 0.06 -0.55 8.41 8.18 2nwtA12 HIS 69 HA 0.04 0.26 0.68 -0.75 4.63 4.85 2nwtA12 HIS 69 HB2 0.01 0.03 0.04 -0.04 3.26 3.30 2nwtA12 HIS 69 HB3 0.01 0.02 -0.10 -0.04 3.20 3.09 2nwtA12 HIS 69 HD2 0.01 0.01 0.02 -0.04 6.97 6.97 2nwtA12 HIS 69 HE1 0.01 0.01 0.02 -0.04 7.75 7.75