============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 10 1.040 0.790 -6.209 -9.375 -99.200 -91.000 TRP6 10 1.020 1.695 -4.270 -8.378 -99.200 -91.000 HIS 33 0.900 -1.684 1.407 1.227 -99.200 -91.000 PHE 47 1.000 5.437 7.027 -8.599 -99.200 -91.000 TRP 53 1.040 -4.870 6.430 -6.518 -99.200 -91.000 TRP6 53 1.020 -5.385 6.523 -4.222 -99.200 -91.000 HIS 59 0.900 -21.905 -6.260 -10.853 -99.200 -91.000 HIS 67 0.900 -1.228 3.012 -12.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dwmA12 SER 1 H -0.06 0.00 0.02 -0.55 8.46 7.88 1dwmA12 SER 1 HA -0.01 -0.07 0.16 -0.75 4.49 3.82 1dwmA12 SER 1 HB2 0.02 -0.01 0.03 -0.04 3.95 3.94 1dwmA12 SER 1 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.93 1dwmA12 ARG 2 H -0.01 0.15 -0.05 -0.55 8.46 8.00 1dwmA12 ARG 2 HA 0.01 0.13 0.61 -0.75 4.34 4.33 1dwmA12 ARG 2 HB2 -0.06 -0.03 -0.27 -0.04 1.90 1.50 1dwmA12 ARG 2 HB3 -0.03 -0.01 0.20 -0.04 1.80 1.92 1dwmA12 ARG 2 HG2 -0.03 -0.01 0.07 -0.04 1.67 1.67 1dwmA12 ARG 2 HG3 -0.13 0.08 0.01 -0.04 1.67 1.59 1dwmA12 ARG 2 HD2 -0.07 0.00 0.00 -0.04 3.22 3.12 1dwmA12 ARG 2 HD3 -0.05 -0.02 0.01 -0.04 3.22 3.12 1dwmA12 ARG 3 H 0.04 0.19 -0.10 -0.55 8.46 8.04 1dwmA12 ARG 3 HA 0.01 0.18 0.79 -0.75 4.34 4.56 1dwmA12 ARG 3 HB2 0.01 0.04 0.04 -0.04 1.90 1.95 1dwmA12 ARG 3 HB3 0.01 0.06 -0.04 -0.04 1.80 1.79 1dwmA12 ARG 3 HG2 0.01 -0.20 -0.03 -0.04 1.67 1.42 1dwmA12 ARG 3 HG3 0.02 0.05 0.13 -0.04 1.67 1.83 1dwmA12 ARG 3 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 1dwmA12 ARG 3 HD3 0.01 0.04 0.00 -0.04 3.22 3.23 1dwmA12 CYS 4 H 0.02 0.22 0.03 -0.55 8.50 8.23 1dwmA12 CYS 4 HA 0.04 0.24 0.96 -0.75 4.58 5.06 1dwmA12 CYS 4 HB2 0.06 -0.10 -0.05 -0.04 2.97 2.84 1dwmA12 CYS 4 HB3 0.05 0.16 -0.14 -0.04 2.97 3.01 1dwmA12 PRO 5 HB2 0.03 -0.01 0.23 -0.04 2.28 2.49 1dwmA12 PRO 5 HB3 0.02 0.02 0.12 -0.04 2.02 2.15 1dwmA12 PRO 5 HG2 0.02 0.05 0.08 -0.04 2.03 2.14 1dwmA12 PRO 5 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 1dwmA12 PRO 5 HD2 0.04 0.12 0.07 -0.04 3.68 3.87 1dwmA12 PRO 5 HD3 0.03 0.20 0.21 -0.04 3.65 4.04 1dwmA12 PRO 5 HA 0.03 0.06 0.42 -0.51 4.44 4.43 1dwmA12 GLY 6 H 0.03 0.85 0.31 -0.55 8.43 9.07 1dwmA12 GLY 6 HA2 0.13 0.12 0.56 -0.51 4.01 4.31 1dwmA12 GLY 6 HA3 0.06 0.01 0.32 -0.51 4.01 3.88 1dwmA12 LYS 7 H 0.09 0.14 0.03 -0.55 8.42 8.13 1dwmA12 LYS 7 HA -0.26 0.03 0.40 -0.75 4.32 3.74 1dwmA12 LYS 7 HB2 -0.28 0.03 0.10 -0.04 1.87 1.67 1dwmA12 LYS 7 HB3 -0.97 0.04 -0.04 -0.04 1.79 0.78 1dwmA12 LYS 7 HG2 -1.45 -0.12 -0.11 -0.04 1.46 -0.27 1dwmA12 LYS 7 HG3 -0.52 -0.07 0.16 -0.04 1.46 0.99 1dwmA12 LYS 7 HD2 -0.41 -0.01 0.02 -0.04 1.69 1.24 1dwmA12 LYS 7 HD3 -0.93 0.05 0.01 -0.04 1.68 0.76 1dwmA12 LYS 7 HE2 -0.19 -0.05 0.08 -0.04 2.99 2.78 1dwmA12 LYS 7 HE3 -0.30 0.05 0.14 -0.04 2.99 2.85 1dwmA12 ASN 8 H -0.44 0.06 0.21 -0.55 8.53 7.81 1dwmA12 ASN 8 HA -0.11 0.24 0.86 -0.75 4.76 5.00 1dwmA12 ASN 8 HB2 -0.11 -0.02 0.09 -0.04 2.88 2.80 1dwmA12 ASN 8 HB3 -0.00 0.01 0.13 -0.04 2.79 2.88 1dwmA12 ASN 8 HD21 -0.12 -0.12 0.05 -0.04 7.03 6.80 1dwmA12 ASN 8 HD22 -0.04 0.05 0.00 -0.04 7.74 7.72 1dwmA12 ALA 9 H -0.65 0.06 0.10 -0.55 8.40 7.37 1dwmA12 ALA 9 HA 0.12 0.18 0.76 -0.75 4.34 4.63 1dwmA12 ALA 9 HB3 -0.01 0.02 -0.05 -0.04 1.41 1.33 1dwmA12 TRP 10 H 0.44 0.79 -0.06 -0.55 7.97 8.59 1dwmA12 TRP 10 HA 0.02 0.16 0.87 -0.75 4.62 4.91 1dwmA12 TRP 10 HB2 0.02 0.19 0.16 -0.04 3.23 3.55 1dwmA12 TRP 10 HB3 0.01 -0.11 0.08 -0.04 3.23 3.16 1dwmA12 TRP 10 HD1 0.01 -0.03 -0.09 -0.04 7.22 7.06 1dwmA12 TRP 10 HE1 0.01 0.02 -0.11 -0.04 10.20 10.08 1dwmA12 TRP 10 HE3 0.04 0.61 -0.10 -0.04 7.59 8.09 1dwmA12 TRP 10 HZ2 0.00 -0.02 -0.12 -0.04 7.44 7.26 1dwmA12 TRP 10 HZ3 -0.00 -0.02 -0.36 -0.04 7.13 6.72 1dwmA12 TRP 10 HH2 -0.01 0.17 -0.18 -0.04 7.19 7.13 1dwmA12 PRO 11 HB2 0.02 0.07 -0.05 -0.04 2.28 2.28 1dwmA12 PRO 11 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 1dwmA12 PRO 11 HG2 -0.00 0.00 0.07 -0.04 2.03 2.06 1dwmA12 PRO 11 HG3 -0.02 0.07 0.02 -0.04 2.03 2.06 1dwmA12 PRO 11 HD2 -0.07 0.26 0.19 -0.04 3.68 4.02 1dwmA12 PRO 11 HD3 -0.03 0.07 -0.39 -0.04 3.65 3.26 1dwmA12 PRO 11 HA 0.05 0.06 0.39 -0.51 4.44 4.43 1dwmA12 GLU 12 H 0.08 0.15 -0.22 -0.55 8.60 8.07 1dwmA12 GLU 12 HA 0.05 0.13 0.35 -0.75 4.29 4.06 1dwmA12 GLU 12 HB2 0.06 0.04 0.06 -0.04 2.09 2.21 1dwmA12 GLU 12 HB3 0.05 -0.00 0.06 -0.04 1.99 2.06 1dwmA12 GLU 12 HG2 0.19 -0.01 -0.21 -0.04 2.34 2.28 1dwmA12 GLU 12 HG3 0.13 0.03 -0.10 -0.04 2.34 2.36 1dwmA12 LEU 13 H 0.15 0.32 -0.75 -0.55 8.37 7.54 1dwmA12 LEU 13 HA 0.06 0.07 0.50 -0.75 4.35 4.23 1dwmA12 LEU 13 HB2 0.15 0.33 0.13 -0.04 1.64 2.22 1dwmA12 LEU 13 HB3 0.04 -0.11 0.02 -0.04 1.64 1.55 1dwmA12 LEU 13 HG 0.22 -0.07 -0.06 -0.04 1.64 1.69 1dwmA12 LEU 13 HD13 -0.18 -0.04 0.01 -0.04 0.93 0.68 1dwmA12 LEU 13 HD23 0.00 0.00 -0.06 -0.04 0.89 0.79 1dwmA12 VAL 14 H 0.06 0.33 -0.26 -0.55 8.24 7.83 1dwmA12 VAL 14 HA 0.03 0.03 0.22 -0.75 4.13 3.65 1dwmA12 VAL 14 HB 0.03 0.05 0.12 -0.04 2.12 2.28 1dwmA12 VAL 14 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.75 1dwmA12 VAL 14 HG23 0.03 -0.05 -0.08 -0.04 0.95 0.81 1dwmA12 GLY 15 H 0.02 0.56 0.37 -0.55 8.43 8.83 1dwmA12 GLY 15 HA2 0.01 0.16 0.80 -0.51 4.01 4.47 1dwmA12 GLY 15 HA3 0.01 -0.07 0.34 -0.51 4.01 3.77 1dwmA12 LYS 16 H 0.02 0.72 0.05 -0.55 8.42 8.65 1dwmA12 LYS 16 HA 0.01 0.11 0.75 -0.75 4.32 4.43 1dwmA12 LYS 16 HB2 0.01 0.19 0.12 -0.04 1.87 2.15 1dwmA12 LYS 16 HB3 0.00 -0.14 0.07 -0.04 1.79 1.68 1dwmA12 LYS 16 HG2 0.02 0.04 -0.18 -0.04 1.46 1.29 1dwmA12 LYS 16 HG3 0.02 0.07 -0.02 -0.04 1.46 1.50 1dwmA12 LYS 16 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1dwmA12 LYS 16 HD3 0.01 -0.13 0.06 -0.04 1.68 1.58 1dwmA12 LYS 16 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1dwmA12 LYS 16 HE3 0.01 0.06 -0.05 -0.04 2.99 2.97 1dwmA12 SER 17 H 0.00 0.14 0.20 -0.55 8.46 8.26 1dwmA12 SER 17 HA 0.01 0.25 0.58 -0.75 4.49 4.58 1dwmA12 SER 17 HB2 0.01 0.11 0.18 -0.04 3.95 4.21 1dwmA12 SER 17 HB3 0.01 0.11 0.20 -0.04 3.93 4.20 1dwmA12 GLY 18 H 0.01 0.79 0.34 -0.55 8.43 9.03 1dwmA12 GLY 18 HA2 0.01 0.08 0.29 -0.51 4.01 3.88 1dwmA12 GLY 18 HA3 0.00 0.07 0.30 -0.51 4.01 3.87 1dwmA12 ASN 19 H -0.00 0.08 -0.40 -0.55 8.53 7.66 1dwmA12 ASN 19 HA -0.01 0.12 0.47 -0.75 4.76 4.58 1dwmA12 ASN 19 HB2 -0.00 -0.04 0.08 -0.04 2.88 2.87 1dwmA12 ASN 19 HB3 -0.01 0.07 -0.06 -0.04 2.79 2.75 1dwmA12 ASN 19 HD21 0.00 -0.05 0.02 -0.04 7.03 6.97 1dwmA12 ASN 19 HD22 0.00 0.05 -0.00 -0.04 7.74 7.75 1dwmA12 MET 20 H -0.01 0.08 -0.12 -0.55 8.47 7.87 1dwmA12 MET 20 HA -0.03 0.07 0.41 -0.75 4.52 4.22 1dwmA12 MET 20 HB2 -0.01 -0.11 0.19 -0.04 2.15 2.19 1dwmA12 MET 20 HB3 -0.01 0.06 -0.02 -0.04 2.03 2.03 1dwmA12 MET 20 HG2 -0.01 -0.00 0.05 -0.04 2.63 2.63 1dwmA12 MET 20 HG3 -0.00 0.00 0.05 -0.04 2.56 2.57 1dwmA12 MET 20 HE3 -0.02 -0.01 0.03 -0.04 2.10 2.07 1dwmA12 ALA 21 H -0.03 0.61 -0.30 -0.55 8.40 8.14 1dwmA12 ALA 21 HA -0.08 0.05 0.36 -0.75 4.34 3.92 1dwmA12 ALA 21 HB3 -0.03 0.04 -0.02 -0.04 1.41 1.36 1dwmA12 ALA 22 H -0.07 0.58 -0.08 -0.55 8.40 8.28 1dwmA12 ALA 22 HA -0.17 -0.02 0.28 -0.75 4.34 3.67 1dwmA12 ALA 22 HB3 -0.05 0.04 0.06 -0.04 1.41 1.41 1dwmA12 ALA 23 H -0.08 0.47 -0.45 -0.55 8.40 7.79 1dwmA12 ALA 23 HA -0.07 0.03 0.40 -0.75 4.34 3.95 1dwmA12 ALA 23 HB3 -0.04 0.03 0.08 -0.04 1.41 1.44 1dwmA12 THR 24 H -0.14 0.56 -0.12 -0.55 8.28 8.03 1dwmA12 THR 24 HA -0.09 -0.01 0.41 -0.75 4.39 3.95 1dwmA12 THR 24 HB -0.27 0.09 0.12 -0.04 4.32 4.22 1dwmA12 THR 24 HG23 0.04 -0.03 -0.04 -0.04 1.22 1.15 1dwmA12 VAL 25 H -0.48 0.54 -0.25 -0.55 8.24 7.50 1dwmA12 VAL 25 HA -1.45 0.00 0.34 -0.75 4.13 2.27 1dwmA12 VAL 25 HB -0.51 0.04 -0.01 -0.04 2.12 1.59 1dwmA12 VAL 25 HG13 -0.82 -0.01 -0.31 -0.04 0.97 -0.20 1dwmA12 VAL 25 HG23 -1.07 0.07 -0.16 -0.04 0.95 -0.25 1dwmA12 GLU 26 H -0.24 0.54 -0.06 -0.55 8.60 8.30 1dwmA12 GLU 26 HA -0.08 0.36 0.36 -0.75 4.29 4.17 1dwmA12 GLU 26 HB2 -0.06 -0.01 0.06 -0.04 2.09 2.04 1dwmA12 GLU 26 HB3 -0.03 0.00 0.12 -0.04 1.99 2.04 1dwmA12 GLU 26 HG2 -0.13 -0.16 0.15 -0.04 2.34 2.16 1dwmA12 GLU 26 HG3 -0.07 0.07 0.07 -0.04 2.34 2.36 1dwmA12 ARG 27 H -0.11 0.37 -0.47 -0.55 8.46 7.70 1dwmA12 ARG 27 HA -0.01 0.06 0.55 -0.75 4.34 4.18 1dwmA12 ARG 27 HB2 -0.04 0.07 0.18 -0.04 1.90 2.07 1dwmA12 ARG 27 HB3 0.00 -0.08 -0.04 -0.04 1.80 1.65 1dwmA12 ARG 27 HG2 -0.02 -0.03 -0.02 -0.04 1.67 1.56 1dwmA12 ARG 27 HG3 -0.04 0.09 0.00 -0.04 1.67 1.68 1dwmA12 ARG 27 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1dwmA12 ARG 27 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.10 1dwmA12 GLU 28 H -0.00 0.67 0.07 -0.55 8.60 8.80 1dwmA12 GLU 28 HA 0.11 -0.01 0.46 -0.75 4.29 4.10 1dwmA12 GLU 28 HB2 0.35 0.21 0.18 -0.04 2.09 2.80 1dwmA12 GLU 28 HB3 0.38 -0.15 0.04 -0.04 1.99 2.22 1dwmA12 GLU 28 HG2 0.14 -0.04 0.06 -0.04 2.34 2.46 1dwmA12 GLU 28 HG3 0.15 0.05 0.11 -0.04 2.34 2.61 1dwmA12 ASN 29 H 0.08 0.56 -0.34 -0.55 8.53 8.28 1dwmA12 ASN 29 HA 0.13 0.19 0.96 -0.75 4.76 5.29 1dwmA12 ASN 29 HB2 0.50 -0.19 -0.08 -0.04 2.88 3.07 1dwmA12 ASN 29 HB3 0.26 0.15 0.10 -0.04 2.79 3.27 1dwmA12 ASN 29 HD21 0.33 0.39 -0.34 -0.04 7.03 7.37 1dwmA12 ASN 29 HD22 0.14 -0.10 -0.43 -0.04 7.74 7.31 1dwmA12 ARG 30 H 0.05 0.22 -0.10 -0.55 8.46 8.09 1dwmA12 ARG 30 HA 0.01 0.32 0.50 -0.75 4.34 4.42 1dwmA12 ARG 30 HB2 0.02 -0.05 0.11 -0.04 1.90 1.94 1dwmA12 ARG 30 HB3 0.01 -0.08 0.14 -0.04 1.80 1.83 1dwmA12 ARG 30 HG2 0.01 0.31 0.20 -0.04 1.67 2.15 1dwmA12 ARG 30 HG3 0.02 0.05 0.11 -0.04 1.67 1.81 1dwmA12 ARG 30 HD2 0.01 -0.05 0.07 -0.04 3.22 3.20 1dwmA12 ARG 30 HD3 0.01 -0.07 0.06 -0.04 3.22 3.18 1dwmA12 ASN 31 H 0.05 0.06 -0.78 -0.55 8.53 7.32 1dwmA12 ASN 31 HA 0.02 0.09 0.62 -0.75 4.76 4.74 1dwmA12 ASN 31 HB2 0.03 -0.00 0.05 -0.04 2.88 2.92 1dwmA12 ASN 31 HB3 0.05 0.02 -0.12 -0.04 2.79 2.69 1dwmA12 ASN 31 HD21 0.01 -0.05 0.06 -0.04 7.03 7.01 1dwmA12 ASN 31 HD22 0.02 0.01 0.05 -0.04 7.74 7.77 1dwmA12 VAL 32 H 0.03 0.61 -0.20 -0.55 8.24 8.13 1dwmA12 VAL 32 HA 0.01 0.04 0.75 -0.75 4.13 4.18 1dwmA12 VAL 32 HB -0.04 -0.03 0.10 -0.04 2.12 2.11 1dwmA12 VAL 32 HG13 0.04 -0.07 -0.50 -0.04 0.97 0.40 1dwmA12 VAL 32 HG23 0.06 0.04 -0.26 -0.04 0.95 0.74 1dwmA12 HIS 33 H -0.02 0.44 0.09 -0.55 8.41 8.37 1dwmA12 HIS 33 HA -0.10 0.14 0.83 -0.75 4.63 4.74 1dwmA12 HIS 33 HB2 -0.06 -0.01 0.07 -0.04 3.26 3.22 1dwmA12 HIS 33 HB3 -0.06 -0.00 -0.12 -0.04 3.20 2.97 1dwmA12 HIS 33 HD2 -0.04 0.07 -0.15 -0.04 6.97 6.80 1dwmA12 HIS 33 HE1 -0.08 -0.06 -0.07 -0.04 7.75 7.50 1dwmA12 ALA 34 H -0.12 0.19 0.15 -0.55 8.40 8.07 1dwmA12 ALA 34 HA -0.32 0.18 0.98 -0.75 4.34 4.42 1dwmA12 ALA 34 HB3 -0.19 -0.01 -0.03 -0.04 1.41 1.15 1dwmA12 ILE 35 H -0.09 0.77 0.30 -0.55 8.25 8.68 1dwmA12 ILE 35 HA 0.07 0.14 0.93 -0.75 4.18 4.56 1dwmA12 ILE 35 HB 0.44 -0.06 0.06 -0.04 1.89 2.30 1dwmA12 ILE 35 HG12 0.27 0.02 -0.10 -0.04 1.49 1.64 1dwmA12 ILE 35 HG13 -0.36 -0.02 -0.49 -0.04 1.21 0.30 1dwmA12 ILE 35 HG23 0.23 0.01 -0.14 -0.04 0.93 0.99 1dwmA12 ILE 35 HD13 -0.18 0.00 -0.09 -0.04 0.88 0.57 1dwmA12 VAL 36 H 0.06 0.17 0.13 -0.55 8.24 8.05 1dwmA12 VAL 36 HA 0.05 0.15 0.70 -0.75 4.13 4.28 1dwmA12 VAL 36 HB 0.03 -0.00 0.12 -0.04 2.12 2.22 1dwmA12 VAL 36 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 1dwmA12 VAL 36 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 1dwmA12 LEU 37 H 0.03 0.88 0.40 -0.55 8.37 9.13 1dwmA12 LEU 37 HA -0.03 0.11 0.76 -0.75 4.35 4.44 1dwmA12 LEU 37 HB2 -0.16 -0.01 -0.06 -0.04 1.64 1.37 1dwmA12 LEU 37 HB3 -0.11 0.07 -0.11 -0.04 1.64 1.46 1dwmA12 LEU 37 HG 0.07 0.06 -0.08 -0.04 1.64 1.65 1dwmA12 LEU 37 HD13 -0.11 -0.03 -0.44 -0.04 0.93 0.31 1dwmA12 LEU 37 HD23 -0.35 0.00 -0.16 -0.04 0.89 0.34 1dwmA12 LYS 38 H -0.05 0.14 0.13 -0.55 8.42 8.09 1dwmA12 LYS 38 HA -0.02 0.15 0.87 -0.75 4.32 4.56 1dwmA12 LYS 38 HB2 -0.04 -0.01 0.03 -0.04 1.87 1.81 1dwmA12 LYS 38 HB3 -0.03 0.06 0.03 -0.04 1.79 1.81 1dwmA12 LYS 38 HG2 -0.02 0.04 -0.07 -0.04 1.46 1.37 1dwmA12 LYS 38 HG3 -0.01 -0.02 -0.12 -0.04 1.46 1.27 1dwmA12 LYS 38 HD2 -0.02 0.02 -0.07 -0.04 1.69 1.59 1dwmA12 LYS 38 HD3 -0.02 -0.11 -0.01 -0.04 1.68 1.49 1dwmA12 LYS 38 HE2 -0.03 0.00 0.00 -0.04 2.99 2.93 1dwmA12 LYS 38 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 1dwmA12 GLU 39 H -0.02 0.59 0.29 -0.55 8.60 8.91 1dwmA12 GLU 39 HA -0.04 -0.05 0.38 -0.75 4.29 3.83 1dwmA12 GLU 39 HB2 -0.02 -0.02 0.19 -0.04 2.09 2.20 1dwmA12 GLU 39 HB3 -0.02 0.05 -0.00 -0.04 1.99 1.97 1dwmA12 GLU 39 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.30 1dwmA12 GLU 39 HG3 -0.01 -0.02 -0.08 -0.04 2.34 2.19 1dwmA12 GLY 40 H -0.07 0.09 0.24 -0.55 8.43 8.15 1dwmA12 GLY 40 HA2 -0.05 0.15 0.81 -0.51 4.01 4.42 1dwmA12 GLY 40 HA3 -0.06 0.01 0.36 -0.51 4.01 3.81 1dwmA12 SER 41 H -0.11 0.29 0.09 -0.55 8.46 8.19 1dwmA12 SER 41 HA -0.11 0.07 0.37 -0.75 4.49 4.07 1dwmA12 SER 41 HB2 -0.12 -0.04 0.12 -0.04 3.95 3.86 1dwmA12 SER 41 HB3 -0.23 -0.03 -0.06 -0.04 3.93 3.57 1dwmA12 ALA 42 H -0.17 0.12 0.07 -0.55 8.40 7.88 1dwmA12 ALA 42 HA -0.14 0.16 0.66 -0.75 4.34 4.26 1dwmA12 ALA 42 HB3 -0.09 0.01 0.11 -0.04 1.41 1.40 1dwmA12 MET 43 H -0.27 0.34 0.00 -0.55 8.47 8.00 1dwmA12 MET 43 HA -1.13 0.13 0.88 -0.75 4.52 3.64 1dwmA12 MET 43 HB2 -0.89 0.13 -0.04 -0.04 2.15 1.30 1dwmA12 MET 43 HB3 -1.56 -0.06 -0.12 -0.04 2.03 0.26 1dwmA12 MET 43 HG2 -0.34 0.12 -0.11 -0.04 2.63 2.26 1dwmA12 MET 43 HG3 -0.20 0.02 0.07 -0.04 2.56 2.41 1dwmA12 MET 43 HE3 -0.21 -0.01 -0.12 -0.04 2.10 1.71 1dwmA12 THR 44 H 0.29 0.15 0.03 -0.55 8.28 8.20 1dwmA12 THR 44 HA 0.12 0.01 0.36 -0.75 4.39 4.13 1dwmA12 THR 44 HB 0.20 -0.04 -0.01 -0.04 4.32 4.42 1dwmA12 THR 44 HG23 0.11 0.00 0.03 -0.04 1.22 1.32 1dwmA12 LYS 45 H 0.12 0.04 0.19 -0.55 8.42 8.22 1dwmA12 LYS 45 HA 0.18 0.19 0.61 -0.75 4.32 4.54 1dwmA12 LYS 45 HB2 0.08 -0.07 0.14 -0.04 1.87 1.98 1dwmA12 LYS 45 HB3 0.09 0.01 0.01 -0.04 1.79 1.85 1dwmA12 LYS 45 HG2 0.08 -0.00 0.04 -0.04 1.46 1.53 1dwmA12 LYS 45 HG3 0.09 0.10 -0.01 -0.04 1.46 1.59 1dwmA12 LYS 45 HD2 0.05 -0.02 0.04 -0.04 1.69 1.71 1dwmA12 LYS 45 HD3 0.05 -0.02 0.02 -0.04 1.68 1.69 1dwmA12 LYS 45 HE2 0.04 0.02 0.00 -0.04 2.99 3.01 1dwmA12 LYS 45 HE3 0.03 0.00 0.00 -0.04 2.99 2.98 1dwmA12 ASP 46 H 0.12 -0.11 -0.04 -0.55 8.40 7.82 1dwmA12 ASP 46 HA 0.09 -0.02 0.34 -0.75 4.63 4.29 1dwmA12 ASP 46 HB2 0.08 -0.11 0.08 -0.04 2.71 2.72 1dwmA12 ASP 46 HB3 0.04 0.10 -0.15 -0.04 2.70 2.65 1dwmA12 PHE 47 H 0.17 0.01 0.18 -0.55 8.34 8.15 1dwmA12 PHE 47 HA -0.06 0.22 0.68 -0.75 4.62 4.69 1dwmA12 PHE 47 HB2 -0.03 0.03 0.11 -0.04 3.15 3.21 1dwmA12 PHE 47 HB3 -0.03 -0.08 0.15 -0.04 3.06 3.06 1dwmA12 PHE 47 HD2 -0.06 -0.01 -0.08 -0.04 7.28 7.09 1dwmA12 PHE 47 HE2 -0.06 0.03 -0.06 -0.04 7.38 7.24 1dwmA12 PHE 47 HZ -0.04 -0.04 -0.07 -0.04 7.32 7.12 1dwmA12 ARG 48 H -0.82 0.41 0.07 -0.55 8.46 7.57 1dwmA12 ARG 48 HA -0.34 0.02 0.70 -0.75 4.34 3.96 1dwmA12 ARG 48 HB2 -0.38 0.23 0.05 -0.04 1.90 1.76 1dwmA12 ARG 48 HB3 -0.24 -0.15 -0.04 -0.04 1.80 1.32 1dwmA12 ARG 48 HG2 -0.11 -0.01 -0.03 -0.04 1.67 1.48 1dwmA12 ARG 48 HG3 -0.13 0.04 -0.73 -0.04 1.67 0.81 1dwmA12 ARG 48 HD2 -0.05 -0.04 -0.12 -0.04 3.22 2.96 1dwmA12 ARG 48 HD3 -0.17 0.02 -0.13 -0.04 3.22 2.90 1dwmA12 CYS 49 H -0.33 0.18 0.06 -0.55 8.50 7.87 1dwmA12 CYS 49 HA -0.30 0.10 0.36 -0.75 4.58 3.98 1dwmA12 CYS 49 HB2 -0.03 -0.02 0.10 -0.04 2.97 2.97 1dwmA12 CYS 49 HB3 -0.03 0.10 -0.07 -0.04 2.97 2.92 1dwmA12 ASP 50 H -0.14 0.04 -0.15 -0.55 8.40 7.61 1dwmA12 ASP 50 HA -0.04 0.13 0.60 -0.75 4.63 4.56 1dwmA12 ASP 50 HB2 0.02 0.01 0.16 -0.04 2.71 2.85 1dwmA12 ASP 50 HB3 -0.03 0.07 0.12 -0.04 2.70 2.83 1dwmA12 ARG 51 H -0.29 0.36 -0.82 -0.55 8.46 7.17 1dwmA12 ARG 51 HA -0.48 0.30 1.00 -0.75 4.34 4.41 1dwmA12 ARG 51 HB2 -0.30 -0.07 -0.15 -0.04 1.90 1.33 1dwmA12 ARG 51 HB3 -0.55 0.12 0.11 -0.04 1.80 1.44 1dwmA12 ARG 51 HG2 -1.08 -0.04 -0.19 -0.04 1.67 0.32 1dwmA12 ARG 51 HG3 -0.43 0.01 -0.05 -0.04 1.67 1.16 1dwmA12 ARG 51 HD2 -0.85 -0.04 -0.07 -0.04 3.22 2.21 1dwmA12 ARG 51 HD3 -0.39 -0.00 -0.08 -0.04 3.22 2.70 1dwmA12 VAL 52 H -0.47 0.62 0.27 -0.55 8.24 8.11 1dwmA12 VAL 52 HA -0.22 0.11 0.98 -0.75 4.13 4.25 1dwmA12 VAL 52 HB -0.20 -0.11 -0.11 -0.04 2.12 1.66 1dwmA12 VAL 52 HG13 0.08 0.08 -0.45 -0.04 0.97 0.64 1dwmA12 VAL 52 HG23 -0.02 0.01 -0.46 -0.04 0.95 0.44 1dwmA12 TRP 53 H -0.02 0.24 0.16 -0.55 7.97 7.80 1dwmA12 TRP 53 HA -0.03 0.12 0.60 -0.75 4.62 4.55 1dwmA12 TRP 53 HB2 0.08 0.04 0.12 -0.04 3.23 3.42 1dwmA12 TRP 53 HB3 0.02 -0.05 -0.07 -0.04 3.23 3.10 1dwmA12 TRP 53 HD1 0.05 0.03 -0.01 -0.04 7.22 7.25 1dwmA12 TRP 53 HE1 0.01 0.54 -0.09 -0.04 10.20 10.61 1dwmA12 TRP 53 HE3 -0.04 0.07 -0.02 -0.04 7.59 7.56 1dwmA12 TRP 53 HZ2 -0.00 -0.12 0.05 -0.04 7.44 7.33 1dwmA12 TRP 53 HZ3 -0.02 -0.01 -0.07 -0.04 7.13 6.99 1dwmA12 TRP 53 HH2 0.00 0.00 -0.00 -0.04 7.19 7.15 1dwmA12 VAL 54 H 0.27 0.56 0.24 -0.55 8.24 8.75 1dwmA12 VAL 54 HA 0.10 0.18 0.86 -0.75 4.13 4.51 1dwmA12 VAL 54 HB 0.06 0.06 -0.08 -0.04 2.12 2.12 1dwmA12 VAL 54 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.91 1dwmA12 VAL 54 HG23 -0.01 0.02 -0.31 -0.04 0.95 0.61 1dwmA12 ILE 55 H 0.08 0.21 -0.06 -0.55 8.25 7.92 1dwmA12 ILE 55 HA -0.00 0.45 0.64 -0.75 4.18 4.51 1dwmA12 ILE 55 HB 0.02 -0.11 0.12 -0.04 1.89 1.87 1dwmA12 ILE 55 HG12 -0.06 0.01 -0.14 -0.04 1.49 1.26 1dwmA12 ILE 55 HG13 0.05 -0.06 -0.18 -0.04 1.21 0.98 1dwmA12 ILE 55 HG23 -0.02 0.00 -0.21 -0.04 0.93 0.66 1dwmA12 ILE 55 HD13 0.05 0.02 -0.07 -0.04 0.88 0.84 1dwmA12 VAL 56 H -0.00 0.57 0.53 -0.55 8.24 8.79 1dwmA12 VAL 56 HA 0.01 0.30 1.10 -0.75 4.13 4.79 1dwmA12 VAL 56 HB 0.02 -0.21 -0.43 -0.04 2.12 1.46 1dwmA12 VAL 56 HG13 0.02 0.01 -0.49 -0.04 0.97 0.47 1dwmA12 VAL 56 HG23 0.00 0.07 -0.18 -0.04 0.95 0.80 1dwmA12 ASN 57 H 0.03 0.49 0.29 -0.55 8.53 8.79 1dwmA12 ASN 57 HA 0.01 0.19 0.73 -0.75 4.76 4.93 1dwmA12 ASN 57 HB2 0.04 -0.04 0.25 -0.04 2.88 3.08 1dwmA12 ASN 57 HB3 0.03 0.12 0.12 -0.04 2.79 3.02 1dwmA12 ASN 57 HD21 0.06 0.09 0.03 -0.04 7.03 7.18 1dwmA12 ASN 57 HD22 0.09 0.07 -0.01 -0.04 7.74 7.85 1dwmA12 ASP 58 H 0.00 0.22 0.19 -0.55 8.40 8.26 1dwmA12 ASP 58 HA -0.05 0.14 0.44 -0.75 4.63 4.40 1dwmA12 ASP 58 HB2 -0.13 0.07 0.12 -0.04 2.71 2.72 1dwmA12 ASP 58 HB3 -0.05 0.04 0.16 -0.04 2.70 2.80 1dwmA12 HIS 59 H 0.08 -0.04 -0.43 -0.55 8.41 7.47 1dwmA12 HIS 59 HA -0.00 0.25 0.70 -0.75 4.63 4.83 1dwmA12 HIS 59 HB2 -0.00 -0.07 0.03 -0.04 3.26 3.18 1dwmA12 HIS 59 HB3 -0.00 0.05 0.10 -0.04 3.20 3.30 1dwmA12 HIS 59 HD2 -0.00 0.03 0.03 -0.04 6.97 6.98 1dwmA12 HIS 59 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.70 1dwmA12 GLY 60 H 0.03 0.51 -0.40 -0.55 8.43 8.03 1dwmA12 GLY 60 HA2 0.03 0.10 0.42 -0.51 4.01 4.05 1dwmA12 GLY 60 HA3 0.02 0.08 0.23 -0.51 4.01 3.82 1dwmA12 VAL 61 H 0.06 -0.07 -0.26 -0.55 8.24 7.41 1dwmA12 VAL 61 HA 0.02 0.18 0.61 -0.75 4.13 4.19 1dwmA12 VAL 61 HB 0.04 -0.14 -0.04 -0.04 2.12 1.94 1dwmA12 VAL 61 HG13 0.01 0.07 -0.28 -0.04 0.97 0.73 1dwmA12 VAL 61 HG23 0.04 0.01 -0.19 -0.04 0.95 0.76 1dwmA12 VAL 62 H 0.02 0.80 0.13 -0.55 8.24 8.64 1dwmA12 VAL 62 HA 0.02 0.21 0.62 -0.75 4.13 4.22 1dwmA12 VAL 62 HB 0.02 0.03 0.16 -0.04 2.12 2.29 1dwmA12 VAL 62 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.84 1dwmA12 VAL 62 HG23 0.01 0.01 -0.19 -0.04 0.95 0.74 1dwmA12 THR 63 H 0.02 0.49 0.42 -0.55 8.28 8.65 1dwmA12 THR 63 HA 0.01 0.14 0.71 -0.75 4.39 4.49 1dwmA12 THR 63 HB 0.01 0.01 0.03 -0.04 4.32 4.33 1dwmA12 THR 63 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 1dwmA12 SER 64 H 0.01 0.19 0.14 -0.55 8.46 8.26 1dwmA12 SER 64 HA -0.01 0.17 0.82 -0.75 4.49 4.72 1dwmA12 SER 64 HB2 0.02 -0.06 0.01 -0.04 3.95 3.88 1dwmA12 SER 64 HB3 -0.02 0.06 0.01 -0.04 3.93 3.94 1dwmA12 VAL 65 H -0.05 0.12 0.08 -0.55 8.24 7.84 1dwmA12 VAL 65 HA 0.03 0.13 0.30 -0.75 4.13 3.83 1dwmA12 VAL 65 HB -0.14 -0.01 0.09 -0.04 2.12 2.02 1dwmA12 VAL 65 HG13 0.04 0.01 -0.41 -0.04 0.97 0.57 1dwmA12 VAL 65 HG23 -0.02 0.01 0.04 -0.04 0.95 0.95 1dwmA12 PRO 66 HB2 0.16 -0.06 0.09 -0.04 2.28 2.44 1dwmA12 PRO 66 HB3 0.05 0.04 -0.05 -0.04 2.02 2.02 1dwmA12 PRO 66 HG2 0.07 -0.04 0.03 -0.04 2.03 2.04 1dwmA12 PRO 66 HG3 0.05 0.02 0.03 -0.04 2.03 2.10 1dwmA12 PRO 66 HD2 0.15 0.33 0.15 -0.04 3.68 4.27 1dwmA12 PRO 66 HD3 0.06 0.35 0.24 -0.04 3.65 4.27 1dwmA12 PRO 66 HA 0.15 0.22 0.41 -0.51 4.44 4.71 1dwmA12 HIS 67 H 0.38 0.27 0.33 -0.55 8.41 8.84 1dwmA12 HIS 67 HA 0.34 0.11 0.90 -0.75 4.63 5.23 1dwmA12 HIS 67 HB2 0.09 0.15 0.18 -0.04 3.26 3.65 1dwmA12 HIS 67 HB3 0.11 -0.15 -0.04 -0.04 3.20 3.07 1dwmA12 HIS 67 HD2 0.07 -0.05 -0.02 -0.04 6.97 6.93 1dwmA12 HIS 67 HE1 0.15 -0.06 -0.01 -0.04 7.75 7.79 1dwmA12 ILE 68 H 0.21 0.79 0.29 -0.55 8.25 8.99 1dwmA12 ILE 68 HA -0.04 0.03 0.37 -0.75 4.18 3.78 1dwmA12 ILE 68 HB 0.08 -0.00 0.28 -0.04 1.89 2.20 1dwmA12 ILE 68 HG12 -0.05 0.11 0.18 -0.04 1.49 1.69 1dwmA12 ILE 68 HG13 0.15 -0.04 -0.01 -0.04 1.21 1.27 1dwmA12 ILE 68 HG23 -0.14 -0.01 -0.18 -0.04 0.93 0.56 1dwmA12 ILE 68 HD13 0.14 0.00 0.03 -0.04 0.88 1.02 1dwmA12 THR 69 H -0.33 0.54 0.52 -0.55 8.28 8.46 1dwmA12 THR 69 HA -0.35 -0.06 0.44 -0.75 4.39 3.66 1dwmA12 THR 69 HB -0.08 -0.06 0.03 -0.04 4.32 4.17 1dwmA12 THR 69 HG23 0.11 0.00 0.03 -0.04 1.22 1.32