============================================================================= 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 0.599 -6.188 -9.319 -99.200 -91.000 TRP6 10 1.020 1.469 -4.261 -8.277 -99.200 -91.000 HIS 33 0.900 -1.705 1.472 1.132 -99.200 -91.000 PHE 47 1.000 5.726 6.636 -8.765 -99.200 -91.000 TRP 53 1.040 -4.758 6.168 -6.506 -99.200 -91.000 TRP6 53 1.020 -5.120 6.196 -4.182 -99.200 -91.000 HIS 59 0.900 -22.198 -5.823 -10.182 -99.200 -91.000 HIS 67 0.900 -1.296 2.831 -12.825 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dwmA16 SER 1 H -0.01 0.00 0.06 -0.55 8.46 7.96 1dwmA16 SER 1 HA 0.00 -0.08 0.15 -0.75 4.49 3.81 1dwmA16 SER 1 HB2 -0.00 -0.00 0.04 -0.04 3.95 3.95 1dwmA16 SER 1 HB3 -0.01 0.02 -0.00 -0.04 3.93 3.89 1dwmA16 ARG 2 H 0.00 0.08 0.05 -0.55 8.46 8.04 1dwmA16 ARG 2 HA -0.00 -0.02 0.30 -0.75 4.34 3.86 1dwmA16 ARG 2 HB2 -0.06 0.15 -0.09 -0.04 1.90 1.87 1dwmA16 ARG 2 HB3 -0.11 0.01 0.18 -0.04 1.80 1.84 1dwmA16 ARG 2 HG2 -0.08 -0.02 0.04 -0.04 1.67 1.56 1dwmA16 ARG 2 HG3 -0.06 -0.02 -0.11 -0.04 1.67 1.43 1dwmA16 ARG 2 HD2 -0.12 -0.01 -0.01 -0.04 3.22 3.04 1dwmA16 ARG 2 HD3 -0.14 0.03 0.01 -0.04 3.22 3.07 1dwmA16 ARG 3 H 0.03 0.05 -0.18 -0.55 8.46 7.80 1dwmA16 ARG 3 HA 0.02 0.09 0.52 -0.75 4.34 4.22 1dwmA16 ARG 3 HB2 -0.00 0.21 -0.27 -0.04 1.90 1.79 1dwmA16 ARG 3 HB3 0.01 -0.06 -0.04 -0.04 1.80 1.66 1dwmA16 ARG 3 HG2 0.00 0.05 -0.07 -0.04 1.67 1.62 1dwmA16 ARG 3 HG3 -0.00 -0.01 -0.03 -0.04 1.67 1.58 1dwmA16 ARG 3 HD2 0.01 -0.02 -0.26 -0.04 3.22 2.91 1dwmA16 ARG 3 HD3 0.00 -0.01 -0.15 -0.04 3.22 3.02 1dwmA16 CYS 4 H 0.06 0.19 0.06 -0.55 8.50 8.26 1dwmA16 CYS 4 HA 0.03 0.19 0.95 -0.75 4.58 5.00 1dwmA16 CYS 4 HB2 0.06 0.08 0.01 -0.04 2.97 3.07 1dwmA16 CYS 4 HB3 0.03 0.07 0.05 -0.04 2.97 3.09 1dwmA16 PRO 5 HB2 0.03 -0.00 -0.03 -0.04 2.28 2.23 1dwmA16 PRO 5 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 1dwmA16 PRO 5 HG2 0.02 0.04 0.08 -0.04 2.03 2.12 1dwmA16 PRO 5 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 1dwmA16 PRO 5 HD2 0.02 0.10 0.18 -0.04 3.68 3.94 1dwmA16 PRO 5 HD3 0.02 0.16 0.24 -0.04 3.65 4.03 1dwmA16 PRO 5 HA 0.02 0.01 0.40 -0.51 4.44 4.37 1dwmA16 GLY 6 H 0.03 0.01 0.15 -0.55 8.43 8.07 1dwmA16 GLY 6 HA2 0.11 0.08 0.51 -0.51 4.01 4.20 1dwmA16 GLY 6 HA3 0.06 0.02 0.41 -0.51 4.01 3.99 1dwmA16 LYS 7 H 0.10 0.10 0.06 -0.55 8.42 8.13 1dwmA16 LYS 7 HA -0.23 0.05 0.43 -0.75 4.32 3.82 1dwmA16 LYS 7 HB2 -0.26 0.02 0.09 -0.04 1.87 1.68 1dwmA16 LYS 7 HB3 -0.75 0.03 -0.01 -0.04 1.79 1.03 1dwmA16 LYS 7 HG2 -1.49 -0.18 -0.06 -0.04 1.46 -0.31 1dwmA16 LYS 7 HG3 -0.52 -0.04 0.16 -0.04 1.46 1.01 1dwmA16 LYS 7 HD2 -0.96 -0.03 -0.03 -0.04 1.69 0.64 1dwmA16 LYS 7 HD3 -0.81 0.29 0.11 -0.04 1.68 1.23 1dwmA16 LYS 7 HE2 -0.22 -0.01 0.04 -0.04 2.99 2.77 1dwmA16 LYS 7 HE3 -0.17 -0.02 0.03 -0.04 2.99 2.79 1dwmA16 ASN 8 H -0.39 0.07 0.20 -0.55 8.53 7.86 1dwmA16 ASN 8 HA -0.07 0.25 0.88 -0.75 4.76 5.07 1dwmA16 ASN 8 HB2 -0.09 -0.03 0.09 -0.04 2.88 2.82 1dwmA16 ASN 8 HB3 0.02 0.00 0.10 -0.04 2.79 2.87 1dwmA16 ASN 8 HD21 0.03 0.07 -0.07 -0.04 7.03 7.01 1dwmA16 ASN 8 HD22 -0.05 -0.06 -0.13 -0.04 7.74 7.45 1dwmA16 ALA 9 H -0.69 0.09 0.10 -0.55 8.40 7.35 1dwmA16 ALA 9 HA 0.15 0.10 0.69 -0.75 4.34 4.53 1dwmA16 ALA 9 HB3 0.01 0.03 -0.06 -0.04 1.41 1.34 1dwmA16 TRP 10 H 0.45 0.53 -0.18 -0.55 7.97 8.22 1dwmA16 TRP 10 HA 0.02 0.17 0.89 -0.75 4.62 4.95 1dwmA16 TRP 10 HB2 0.03 0.22 0.17 -0.04 3.23 3.60 1dwmA16 TRP 10 HB3 0.02 -0.12 0.09 -0.04 3.23 3.17 1dwmA16 TRP 10 HD1 0.01 -0.03 -0.08 -0.04 7.22 7.07 1dwmA16 TRP 10 HE1 0.01 0.02 -0.11 -0.04 10.20 10.08 1dwmA16 TRP 10 HE3 0.05 0.60 0.00 -0.04 7.59 8.20 1dwmA16 TRP 10 HZ2 0.00 -0.01 -0.08 -0.04 7.44 7.31 1dwmA16 TRP 10 HZ3 0.00 -0.04 -0.31 -0.04 7.13 6.74 1dwmA16 TRP 10 HH2 -0.01 0.23 -0.15 -0.04 7.19 7.22 1dwmA16 PRO 11 HB2 0.02 0.08 -0.05 -0.04 2.28 2.29 1dwmA16 PRO 11 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 1dwmA16 PRO 11 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 1dwmA16 PRO 11 HG3 -0.02 0.08 0.01 -0.04 2.03 2.06 1dwmA16 PRO 11 HD2 -0.06 0.26 0.09 -0.04 3.68 3.93 1dwmA16 PRO 11 HD3 -0.02 0.08 -0.37 -0.04 3.65 3.31 1dwmA16 PRO 11 HA 0.06 0.06 0.40 -0.51 4.44 4.45 1dwmA16 GLU 12 H 0.08 0.15 -0.22 -0.55 8.60 8.06 1dwmA16 GLU 12 HA 0.05 0.13 0.35 -0.75 4.29 4.06 1dwmA16 GLU 12 HB2 0.06 0.04 0.05 -0.04 2.09 2.20 1dwmA16 GLU 12 HB3 0.05 0.00 0.06 -0.04 1.99 2.06 1dwmA16 GLU 12 HG2 0.19 -0.03 -0.18 -0.04 2.34 2.28 1dwmA16 GLU 12 HG3 0.13 0.03 -0.10 -0.04 2.34 2.36 1dwmA16 LEU 13 H 0.15 0.33 -0.74 -0.55 8.37 7.55 1dwmA16 LEU 13 HA 0.06 0.06 0.51 -0.75 4.35 4.23 1dwmA16 LEU 13 HB2 0.15 0.33 0.14 -0.04 1.64 2.22 1dwmA16 LEU 13 HB3 0.04 -0.10 0.03 -0.04 1.64 1.57 1dwmA16 LEU 13 HG 0.22 -0.06 -0.05 -0.04 1.64 1.71 1dwmA16 LEU 13 HD13 -0.20 -0.03 0.01 -0.04 0.93 0.67 1dwmA16 LEU 13 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.80 1dwmA16 VAL 14 H 0.06 0.35 -0.26 -0.55 8.24 7.84 1dwmA16 VAL 14 HA 0.03 0.05 0.25 -0.75 4.13 3.71 1dwmA16 VAL 14 HB 0.02 0.03 0.13 -0.04 2.12 2.27 1dwmA16 VAL 14 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.78 1dwmA16 VAL 14 HG23 0.03 -0.06 -0.04 -0.04 0.95 0.84 1dwmA16 GLY 15 H 0.02 0.57 0.38 -0.55 8.43 8.85 1dwmA16 GLY 15 HA2 0.01 0.16 0.80 -0.51 4.01 4.47 1dwmA16 GLY 15 HA3 0.01 -0.08 0.32 -0.51 4.01 3.75 1dwmA16 LYS 16 H 0.02 0.69 0.10 -0.55 8.42 8.67 1dwmA16 LYS 16 HA 0.00 0.12 0.79 -0.75 4.32 4.48 1dwmA16 LYS 16 HB2 0.01 0.30 0.14 -0.04 1.87 2.28 1dwmA16 LYS 16 HB3 -0.00 -0.10 -0.00 -0.04 1.79 1.65 1dwmA16 LYS 16 HG2 0.01 0.04 -0.09 -0.04 1.46 1.38 1dwmA16 LYS 16 HG3 0.02 0.08 -0.03 -0.04 1.46 1.49 1dwmA16 LYS 16 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.61 1dwmA16 LYS 16 HD3 0.00 -0.16 0.10 -0.04 1.68 1.58 1dwmA16 LYS 16 HE2 0.00 -0.04 0.02 -0.04 2.99 2.94 1dwmA16 LYS 16 HE3 0.01 0.06 -0.01 -0.04 2.99 3.00 1dwmA16 SER 17 H -0.00 0.14 0.20 -0.55 8.46 8.25 1dwmA16 SER 17 HA 0.01 0.22 0.56 -0.75 4.49 4.52 1dwmA16 SER 17 HB2 0.00 0.10 0.17 -0.04 3.95 4.19 1dwmA16 SER 17 HB3 0.00 0.10 0.20 -0.04 3.93 4.19 1dwmA16 GLY 18 H 0.00 0.79 0.34 -0.55 8.43 9.01 1dwmA16 GLY 18 HA2 -0.01 0.08 0.28 -0.51 4.01 3.85 1dwmA16 GLY 18 HA3 -0.01 0.08 0.29 -0.51 4.01 3.86 1dwmA16 ASN 19 H -0.01 0.07 -0.39 -0.55 8.53 7.65 1dwmA16 ASN 19 HA -0.03 0.14 0.46 -0.75 4.76 4.58 1dwmA16 ASN 19 HB2 -0.01 0.02 0.08 -0.04 2.88 2.93 1dwmA16 ASN 19 HB3 -0.01 -0.03 0.05 -0.04 2.79 2.76 1dwmA16 ASN 19 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.97 1dwmA16 ASN 19 HD22 -0.01 0.04 -0.02 -0.04 7.74 7.70 1dwmA16 MET 20 H -0.02 0.07 -0.06 -0.55 8.47 7.91 1dwmA16 MET 20 HA -0.03 0.08 0.40 -0.75 4.52 4.22 1dwmA16 MET 20 HB2 -0.01 -0.08 0.17 -0.04 2.15 2.19 1dwmA16 MET 20 HB3 -0.02 0.06 -0.01 -0.04 2.03 2.03 1dwmA16 MET 20 HG2 -0.01 0.04 0.02 -0.04 2.63 2.64 1dwmA16 MET 20 HG3 -0.02 0.01 0.07 -0.04 2.56 2.59 1dwmA16 MET 20 HE3 -0.01 -0.01 -0.04 -0.04 2.10 1.99 1dwmA16 ALA 21 H -0.04 0.60 -0.32 -0.55 8.40 8.09 1dwmA16 ALA 21 HA -0.08 0.05 0.38 -0.75 4.34 3.92 1dwmA16 ALA 21 HB3 -0.04 0.03 -0.03 -0.04 1.41 1.33 1dwmA16 ALA 22 H -0.08 0.56 -0.11 -0.55 8.40 8.22 1dwmA16 ALA 22 HA -0.20 -0.01 0.30 -0.75 4.34 3.67 1dwmA16 ALA 22 HB3 -0.08 0.04 0.08 -0.04 1.41 1.41 1dwmA16 ALA 23 H -0.09 0.45 -0.47 -0.55 8.40 7.74 1dwmA16 ALA 23 HA -0.08 0.03 0.42 -0.75 4.34 3.96 1dwmA16 ALA 23 HB3 -0.05 0.03 0.08 -0.04 1.41 1.43 1dwmA16 THR 24 H -0.14 0.54 -0.13 -0.55 8.28 8.00 1dwmA16 THR 24 HA -0.07 -0.01 0.40 -0.75 4.39 3.95 1dwmA16 THR 24 HB -0.26 0.12 0.16 -0.04 4.32 4.29 1dwmA16 THR 24 HG23 0.05 -0.03 -0.05 -0.04 1.22 1.15 1dwmA16 VAL 25 H -0.49 0.55 -0.21 -0.55 8.24 7.53 1dwmA16 VAL 25 HA -1.32 -0.00 0.34 -0.75 4.13 2.39 1dwmA16 VAL 25 HB -0.54 0.06 0.03 -0.04 2.12 1.62 1dwmA16 VAL 25 HG13 -0.84 -0.01 -0.28 -0.04 0.97 -0.20 1dwmA16 VAL 25 HG23 -1.21 0.06 -0.12 -0.04 0.95 -0.37 1dwmA16 GLU 26 H -0.24 0.54 -0.08 -0.55 8.60 8.28 1dwmA16 GLU 26 HA -0.07 0.32 0.34 -0.75 4.29 4.13 1dwmA16 GLU 26 HB2 -0.07 0.00 0.08 -0.04 2.09 2.06 1dwmA16 GLU 26 HB3 -0.03 -0.01 0.10 -0.04 1.99 2.01 1dwmA16 GLU 26 HG2 -0.14 -0.17 0.13 -0.04 2.34 2.12 1dwmA16 GLU 26 HG3 -0.10 0.12 0.08 -0.04 2.34 2.40 1dwmA16 ARG 27 H -0.09 0.43 -0.44 -0.55 8.46 7.81 1dwmA16 ARG 27 HA -0.00 0.05 0.53 -0.75 4.34 4.17 1dwmA16 ARG 27 HB2 -0.03 0.15 0.10 -0.04 1.90 2.08 1dwmA16 ARG 27 HB3 -0.00 -0.04 0.11 -0.04 1.80 1.82 1dwmA16 ARG 27 HG2 0.01 -0.01 0.03 -0.04 1.67 1.65 1dwmA16 ARG 27 HG3 -0.00 -0.05 -0.01 -0.04 1.67 1.56 1dwmA16 ARG 27 HD2 0.03 0.03 -0.19 -0.04 3.22 3.05 1dwmA16 ARG 27 HD3 0.02 -0.04 -0.05 -0.04 3.22 3.10 1dwmA16 GLU 28 H 0.03 0.72 0.08 -0.55 8.60 8.88 1dwmA16 GLU 28 HA 0.11 -0.01 0.46 -0.75 4.29 4.10 1dwmA16 GLU 28 HB2 0.44 0.14 0.15 -0.04 2.09 2.78 1dwmA16 GLU 28 HB3 0.33 -0.13 0.07 -0.04 1.99 2.21 1dwmA16 GLU 28 HG2 0.14 -0.05 0.06 -0.04 2.34 2.45 1dwmA16 GLU 28 HG3 0.14 0.10 0.14 -0.04 2.34 2.67 1dwmA16 ASN 29 H 0.12 0.60 -0.36 -0.55 8.53 8.34 1dwmA16 ASN 29 HA 0.14 0.03 0.89 -0.75 4.76 5.06 1dwmA16 ASN 29 HB2 0.48 -0.23 0.02 -0.04 2.88 3.11 1dwmA16 ASN 29 HB3 0.29 0.20 0.14 -0.04 2.79 3.38 1dwmA16 ASN 29 HD21 0.36 0.29 -0.07 -0.04 7.03 7.57 1dwmA16 ASN 29 HD22 0.14 0.25 -0.06 -0.04 7.74 8.02 1dwmA16 ARG 30 H 0.06 0.19 -0.12 -0.55 8.46 8.03 1dwmA16 ARG 30 HA 0.02 0.35 0.51 -0.75 4.34 4.47 1dwmA16 ARG 30 HB2 0.03 0.09 0.14 -0.04 1.90 2.11 1dwmA16 ARG 30 HB3 0.02 -0.09 0.02 -0.04 1.80 1.71 1dwmA16 ARG 30 HG2 0.01 -0.09 0.06 -0.04 1.67 1.61 1dwmA16 ARG 30 HG3 0.01 0.02 0.20 -0.04 1.67 1.86 1dwmA16 ARG 30 HD2 0.01 0.21 0.11 -0.04 3.22 3.50 1dwmA16 ARG 30 HD3 0.01 -0.06 0.06 -0.04 3.22 3.19 1dwmA16 ASN 31 H 0.05 -0.02 -0.74 -0.55 8.53 7.27 1dwmA16 ASN 31 HA 0.02 0.10 0.60 -0.75 4.76 4.73 1dwmA16 ASN 31 HB2 0.03 -0.09 -0.05 -0.04 2.88 2.73 1dwmA16 ASN 31 HB3 0.05 0.17 -0.18 -0.04 2.79 2.78 1dwmA16 ASN 31 HD21 0.01 0.00 0.02 -0.04 7.03 7.03 1dwmA16 ASN 31 HD22 0.01 -0.05 0.05 -0.04 7.74 7.71 1dwmA16 VAL 32 H 0.04 0.55 -0.25 -0.55 8.24 8.03 1dwmA16 VAL 32 HA 0.02 0.05 0.79 -0.75 4.13 4.24 1dwmA16 VAL 32 HB 0.01 -0.05 0.08 -0.04 2.12 2.12 1dwmA16 VAL 32 HG13 0.06 -0.08 -0.43 -0.04 0.97 0.48 1dwmA16 VAL 32 HG23 0.09 0.06 -0.23 -0.04 0.95 0.83 1dwmA16 HIS 33 H 0.08 0.48 0.08 -0.55 8.41 8.51 1dwmA16 HIS 33 HA -0.08 0.15 0.85 -0.75 4.63 4.79 1dwmA16 HIS 33 HB2 -0.05 -0.01 0.04 -0.04 3.26 3.21 1dwmA16 HIS 33 HB3 -0.05 0.01 -0.10 -0.04 3.20 3.02 1dwmA16 HIS 33 HD2 -0.02 0.01 -0.11 -0.04 6.97 6.80 1dwmA16 HIS 33 HE1 -0.07 -0.06 -0.06 -0.04 7.75 7.52 1dwmA16 ALA 34 H -0.20 0.21 0.12 -0.55 8.40 7.97 1dwmA16 ALA 34 HA -0.30 0.14 1.03 -0.75 4.34 4.45 1dwmA16 ALA 34 HB3 -0.24 0.00 0.00 -0.04 1.41 1.13 1dwmA16 ILE 35 H -0.14 0.47 0.26 -0.55 8.25 8.28 1dwmA16 ILE 35 HA -0.06 0.13 0.75 -0.75 4.18 4.25 1dwmA16 ILE 35 HB 0.56 -0.06 -0.01 -0.04 1.89 2.34 1dwmA16 ILE 35 HG12 0.28 0.01 -0.06 -0.04 1.49 1.68 1dwmA16 ILE 35 HG13 -0.51 0.02 -0.23 -0.04 1.21 0.46 1dwmA16 ILE 35 HG23 0.18 0.02 -0.08 -0.04 0.93 1.01 1dwmA16 ILE 35 HD13 -0.24 0.03 -0.06 -0.04 0.88 0.57 1dwmA16 VAL 36 H 0.02 0.17 0.15 -0.55 8.24 8.04 1dwmA16 VAL 36 HA 0.02 0.18 0.92 -0.75 4.13 4.50 1dwmA16 VAL 36 HB -0.00 -0.01 0.16 -0.04 2.12 2.23 1dwmA16 VAL 36 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.76 1dwmA16 VAL 36 HG23 -0.02 0.02 -0.09 -0.04 0.95 0.82 1dwmA16 LEU 37 H 0.00 0.68 0.28 -0.55 8.37 8.78 1dwmA16 LEU 37 HA -0.06 0.11 0.77 -0.75 4.35 4.41 1dwmA16 LEU 37 HB2 -0.20 0.03 -0.08 -0.04 1.64 1.35 1dwmA16 LEU 37 HB3 -0.15 0.06 -0.06 -0.04 1.64 1.44 1dwmA16 LEU 37 HG -0.03 -0.00 -0.18 -0.04 1.64 1.38 1dwmA16 LEU 37 HD13 -0.56 -0.01 -0.22 -0.04 0.93 0.10 1dwmA16 LEU 37 HD23 -0.25 0.02 -0.28 -0.04 0.89 0.35 1dwmA16 LYS 38 H -0.06 0.14 0.13 -0.55 8.42 8.06 1dwmA16 LYS 38 HA -0.03 0.09 0.79 -0.75 4.32 4.41 1dwmA16 LYS 38 HB2 -0.04 -0.02 -0.07 -0.04 1.87 1.69 1dwmA16 LYS 38 HB3 -0.03 0.08 -0.02 -0.04 1.79 1.78 1dwmA16 LYS 38 HG2 -0.03 0.11 -0.11 -0.04 1.46 1.40 1dwmA16 LYS 38 HG3 -0.03 -0.11 -0.09 -0.04 1.46 1.19 1dwmA16 LYS 38 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.62 1dwmA16 LYS 38 HD3 -0.04 -0.05 0.02 -0.04 1.68 1.56 1dwmA16 LYS 38 HE2 -0.04 0.00 -0.03 -0.04 2.99 2.88 1dwmA16 LYS 38 HE3 -0.04 0.01 -0.08 -0.04 2.99 2.84 1dwmA16 GLU 39 H -0.03 0.68 0.28 -0.55 8.60 8.99 1dwmA16 GLU 39 HA -0.05 -0.01 0.41 -0.75 4.29 3.88 1dwmA16 GLU 39 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.09 1dwmA16 GLU 39 HB3 -0.02 -0.01 0.15 -0.04 1.99 2.07 1dwmA16 GLU 39 HG2 -0.02 0.01 0.01 -0.04 2.34 2.30 1dwmA16 GLU 39 HG3 -0.01 -0.02 -0.03 -0.04 2.34 2.25 1dwmA16 GLY 40 H -0.08 0.14 0.29 -0.55 8.43 8.24 1dwmA16 GLY 40 HA2 -0.04 0.16 0.81 -0.51 4.01 4.42 1dwmA16 GLY 40 HA3 -0.05 0.01 0.32 -0.51 4.01 3.78 1dwmA16 SER 41 H -0.11 0.40 0.18 -0.55 8.46 8.38 1dwmA16 SER 41 HA -0.09 0.07 0.43 -0.75 4.49 4.14 1dwmA16 SER 41 HB2 -0.12 -0.01 0.11 -0.04 3.95 3.88 1dwmA16 SER 41 HB3 -0.24 -0.02 -0.04 -0.04 3.93 3.60 1dwmA16 ALA 42 H -0.11 0.11 0.10 -0.55 8.40 7.95 1dwmA16 ALA 42 HA -0.09 0.16 0.60 -0.75 4.34 4.25 1dwmA16 ALA 42 HB3 -0.05 0.01 0.12 -0.04 1.41 1.45 1dwmA16 MET 43 H -0.20 0.38 0.10 -0.55 8.47 8.20 1dwmA16 MET 43 HA -0.21 0.11 0.89 -0.75 4.52 4.56 1dwmA16 MET 43 HB2 -0.77 0.01 -0.04 -0.04 2.15 1.32 1dwmA16 MET 43 HB3 -1.35 0.12 -0.06 -0.04 2.03 0.70 1dwmA16 MET 43 HG2 -2.13 -0.04 -0.16 -0.04 2.63 0.27 1dwmA16 MET 43 HG3 -1.49 0.03 -0.09 -0.04 2.56 0.97 1dwmA16 MET 43 HE3 -0.24 0.01 -0.12 -0.04 2.10 1.71 1dwmA16 THR 44 H 0.29 0.09 0.09 -0.55 8.28 8.20 1dwmA16 THR 44 HA 0.12 0.05 0.40 -0.75 4.39 4.21 1dwmA16 THR 44 HB 0.17 -0.09 0.03 -0.04 4.32 4.38 1dwmA16 THR 44 HG23 0.10 0.01 0.04 -0.04 1.22 1.33 1dwmA16 LYS 45 H 0.13 0.03 0.20 -0.55 8.42 8.22 1dwmA16 LYS 45 HA 0.21 0.21 0.76 -0.75 4.32 4.74 1dwmA16 LYS 45 HB2 0.09 -0.07 0.13 -0.04 1.87 1.97 1dwmA16 LYS 45 HB3 0.10 0.01 0.01 -0.04 1.79 1.87 1dwmA16 LYS 45 HG2 0.09 0.00 0.03 -0.04 1.46 1.55 1dwmA16 LYS 45 HG3 0.11 0.09 -0.05 -0.04 1.46 1.56 1dwmA16 LYS 45 HD2 0.06 -0.04 0.03 -0.04 1.69 1.69 1dwmA16 LYS 45 HD3 0.05 -0.01 0.01 -0.04 1.68 1.69 1dwmA16 LYS 45 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.96 1dwmA16 LYS 45 HE3 0.05 0.07 -0.02 -0.04 2.99 3.05 1dwmA16 ASP 46 H 0.11 -0.14 0.04 -0.55 8.40 7.86 1dwmA16 ASP 46 HA 0.09 0.01 0.32 -0.75 4.63 4.30 1dwmA16 ASP 46 HB2 0.06 0.00 -0.07 -0.04 2.71 2.66 1dwmA16 ASP 46 HB3 0.06 0.05 0.07 -0.04 2.70 2.83 1dwmA16 PHE 47 H 0.16 0.04 0.16 -0.55 8.34 8.15 1dwmA16 PHE 47 HA -0.08 0.27 0.85 -0.75 4.62 4.91 1dwmA16 PHE 47 HB2 -0.04 0.05 0.05 -0.04 3.15 3.17 1dwmA16 PHE 47 HB3 -0.03 -0.09 0.14 -0.04 3.06 3.05 1dwmA16 PHE 47 HD2 -0.07 0.02 -0.08 -0.04 7.28 7.11 1dwmA16 PHE 47 HE2 -0.06 0.01 -0.07 -0.04 7.38 7.22 1dwmA16 PHE 47 HZ -0.04 -0.00 -0.09 -0.04 7.32 7.15 1dwmA16 ARG 48 H -0.74 0.45 0.03 -0.55 8.46 7.65 1dwmA16 ARG 48 HA -0.38 0.02 0.73 -0.75 4.34 3.96 1dwmA16 ARG 48 HB2 -0.36 0.18 0.04 -0.04 1.90 1.71 1dwmA16 ARG 48 HB3 -0.24 -0.13 -0.03 -0.04 1.80 1.37 1dwmA16 ARG 48 HG2 -0.11 -0.02 -0.04 -0.04 1.67 1.45 1dwmA16 ARG 48 HG3 -0.14 0.02 -0.79 -0.04 1.67 0.72 1dwmA16 ARG 48 HD2 -0.06 -0.05 -0.15 -0.04 3.22 2.93 1dwmA16 ARG 48 HD3 -0.18 0.04 -0.17 -0.04 3.22 2.87 1dwmA16 CYS 49 H -0.39 0.15 0.08 -0.55 8.50 7.79 1dwmA16 CYS 49 HA -0.31 0.12 0.37 -0.75 4.58 4.01 1dwmA16 CYS 49 HB2 -0.06 -0.02 0.06 -0.04 2.97 2.91 1dwmA16 CYS 49 HB3 -0.02 0.15 -0.01 -0.04 2.97 3.05 1dwmA16 ASP 50 H -0.14 0.01 -0.16 -0.55 8.40 7.57 1dwmA16 ASP 50 HA -0.02 0.17 0.61 -0.75 4.63 4.63 1dwmA16 ASP 50 HB2 -0.04 0.01 0.17 -0.04 2.71 2.80 1dwmA16 ASP 50 HB3 -0.05 0.08 0.12 -0.04 2.70 2.81 1dwmA16 ARG 51 H -0.23 0.38 -0.78 -0.55 8.46 7.28 1dwmA16 ARG 51 HA -0.12 0.30 1.01 -0.75 4.34 4.77 1dwmA16 ARG 51 HB2 -0.24 -0.06 -0.15 -0.04 1.90 1.41 1dwmA16 ARG 51 HB3 -0.49 0.11 0.09 -0.04 1.80 1.47 1dwmA16 ARG 51 HG2 -1.17 -0.06 -0.23 -0.04 1.67 0.16 1dwmA16 ARG 51 HG3 -0.33 0.02 -0.03 -0.04 1.67 1.28 1dwmA16 ARG 51 HD2 -0.75 -0.04 -0.08 -0.04 3.22 2.30 1dwmA16 ARG 51 HD3 -0.36 -0.01 -0.09 -0.04 3.22 2.72 1dwmA16 VAL 52 H -0.32 0.57 0.28 -0.55 8.24 8.22 1dwmA16 VAL 52 HA -0.16 0.09 0.86 -0.75 4.13 4.16 1dwmA16 VAL 52 HB -0.19 -0.09 -0.11 -0.04 2.12 1.69 1dwmA16 VAL 52 HG13 0.05 0.02 -0.60 -0.04 0.97 0.40 1dwmA16 VAL 52 HG23 0.05 0.04 -0.44 -0.04 0.95 0.56 1dwmA16 TRP 53 H 0.01 0.27 0.08 -0.55 7.97 7.79 1dwmA16 TRP 53 HA -0.03 0.07 0.58 -0.75 4.62 4.48 1dwmA16 TRP 53 HB2 0.09 0.06 0.14 -0.04 3.23 3.48 1dwmA16 TRP 53 HB3 0.04 -0.03 -0.11 -0.04 3.23 3.09 1dwmA16 TRP 53 HD1 0.06 0.04 0.00 -0.04 7.22 7.28 1dwmA16 TRP 53 HE1 0.02 0.52 -0.05 -0.04 10.20 10.65 1dwmA16 TRP 53 HE3 -0.04 0.05 -0.08 -0.04 7.59 7.48 1dwmA16 TRP 53 HZ2 0.01 -0.10 -0.01 -0.04 7.44 7.30 1dwmA16 TRP 53 HZ3 -0.01 -0.01 -0.10 -0.04 7.13 6.97 1dwmA16 TRP 53 HH2 0.02 0.01 -0.05 -0.04 7.19 7.13 1dwmA16 VAL 54 H 0.24 0.50 0.25 -0.55 8.24 8.68 1dwmA16 VAL 54 HA 0.09 0.14 0.81 -0.75 4.13 4.42 1dwmA16 VAL 54 HB 0.03 0.14 0.28 -0.04 2.12 2.54 1dwmA16 VAL 54 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.89 1dwmA16 VAL 54 HG23 -0.04 0.01 -0.23 -0.04 0.95 0.65 1dwmA16 ILE 55 H 0.09 0.27 -0.09 -0.55 8.25 7.97 1dwmA16 ILE 55 HA -0.01 0.46 0.66 -0.75 4.18 4.53 1dwmA16 ILE 55 HB 0.03 -0.10 0.14 -0.04 1.89 1.92 1dwmA16 ILE 55 HG12 0.01 0.01 -0.07 -0.04 1.49 1.40 1dwmA16 ILE 55 HG13 -0.01 0.01 -0.22 -0.04 1.21 0.96 1dwmA16 ILE 55 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 1dwmA16 ILE 55 HD13 0.17 0.01 -0.19 -0.04 0.88 0.83 1dwmA16 VAL 56 H -0.01 0.54 0.46 -0.55 8.24 8.68 1dwmA16 VAL 56 HA 0.01 0.22 1.08 -0.75 4.13 4.69 1dwmA16 VAL 56 HB 0.01 -0.24 -0.42 -0.04 2.12 1.43 1dwmA16 VAL 56 HG13 0.01 0.01 -0.50 -0.04 0.97 0.45 1dwmA16 VAL 56 HG23 -0.01 0.08 -0.24 -0.04 0.95 0.74 1dwmA16 ASN 57 H 0.02 0.48 0.34 -0.55 8.53 8.81 1dwmA16 ASN 57 HA 0.01 0.21 0.70 -0.75 4.76 4.92 1dwmA16 ASN 57 HB2 0.04 -0.03 0.26 -0.04 2.88 3.11 1dwmA16 ASN 57 HB3 0.03 0.14 0.16 -0.04 2.79 3.07 1dwmA16 ASN 57 HD21 0.04 0.12 0.04 -0.04 7.03 7.18 1dwmA16 ASN 57 HD22 0.05 0.06 0.00 -0.04 7.74 7.81 1dwmA16 ASP 58 H 0.01 0.22 0.20 -0.55 8.40 8.28 1dwmA16 ASP 58 HA -0.04 0.14 0.41 -0.75 4.63 4.38 1dwmA16 ASP 58 HB2 -0.06 -0.01 0.09 -0.04 2.71 2.68 1dwmA16 ASP 58 HB3 -0.10 0.07 0.10 -0.04 2.70 2.72 1dwmA16 HIS 59 H 0.10 -0.06 -0.37 -0.55 8.41 7.54 1dwmA16 HIS 59 HA -0.01 0.23 0.64 -0.75 4.63 4.74 1dwmA16 HIS 59 HB2 -0.01 -0.09 0.04 -0.04 3.26 3.16 1dwmA16 HIS 59 HB3 -0.01 0.05 -0.01 -0.04 3.20 3.19 1dwmA16 HIS 59 HD2 -0.00 -0.05 -0.02 -0.04 6.97 6.86 1dwmA16 HIS 59 HE1 -0.00 0.02 -0.00 -0.04 7.75 7.72 1dwmA16 GLY 60 H 0.05 0.26 -0.33 -0.55 8.43 7.86 1dwmA16 GLY 60 HA2 0.02 0.18 0.68 -0.51 4.01 4.39 1dwmA16 GLY 60 HA3 0.01 0.09 0.21 -0.51 4.01 3.81 1dwmA16 VAL 61 H 0.05 -0.08 0.03 -0.55 8.24 7.68 1dwmA16 VAL 61 HA 0.02 0.19 0.66 -0.75 4.13 4.25 1dwmA16 VAL 61 HB 0.03 -0.11 -0.00 -0.04 2.12 2.00 1dwmA16 VAL 61 HG13 0.00 0.07 -0.27 -0.04 0.97 0.73 1dwmA16 VAL 61 HG23 0.02 -0.00 -0.20 -0.04 0.95 0.73 1dwmA16 VAL 62 H 0.01 0.80 0.13 -0.55 8.24 8.63 1dwmA16 VAL 62 HA 0.01 0.13 0.50 -0.75 4.13 4.03 1dwmA16 VAL 62 HB 0.02 0.01 0.23 -0.04 2.12 2.33 1dwmA16 VAL 62 HG13 0.03 -0.04 -0.16 -0.04 0.97 0.76 1dwmA16 VAL 62 HG23 0.00 0.01 -0.17 -0.04 0.95 0.75 1dwmA16 THR 63 H 0.01 0.40 0.52 -0.55 8.28 8.67 1dwmA16 THR 63 HA 0.01 0.11 0.67 -0.75 4.39 4.42 1dwmA16 THR 63 HB 0.01 0.01 0.04 -0.04 4.32 4.34 1dwmA16 THR 63 HG23 0.01 0.00 0.00 -0.04 1.22 1.20 1dwmA16 SER 64 H 0.02 0.30 0.17 -0.55 8.46 8.39 1dwmA16 SER 64 HA -0.00 0.18 0.84 -0.75 4.49 4.75 1dwmA16 SER 64 HB2 0.01 -0.07 0.04 -0.04 3.95 3.89 1dwmA16 SER 64 HB3 0.03 0.01 -0.07 -0.04 3.93 3.86 1dwmA16 VAL 65 H -0.05 0.12 0.10 -0.55 8.24 7.85 1dwmA16 VAL 65 HA 0.03 0.13 0.32 -0.75 4.13 3.86 1dwmA16 VAL 65 HB -0.20 -0.00 0.12 -0.04 2.12 2.00 1dwmA16 VAL 65 HG13 0.03 0.01 -0.38 -0.04 0.97 0.60 1dwmA16 VAL 65 HG23 -0.03 0.02 0.07 -0.04 0.95 0.97 1dwmA16 PRO 66 HB2 0.12 -0.05 0.11 -0.04 2.28 2.42 1dwmA16 PRO 66 HB3 0.04 0.03 -0.05 -0.04 2.02 2.00 1dwmA16 PRO 66 HG2 0.06 -0.04 0.03 -0.04 2.03 2.04 1dwmA16 PRO 66 HG3 0.05 0.01 0.04 -0.04 2.03 2.09 1dwmA16 PRO 66 HD2 0.15 0.31 0.15 -0.04 3.68 4.25 1dwmA16 PRO 66 HD3 0.06 0.38 0.26 -0.04 3.65 4.31 1dwmA16 PRO 66 HA 0.19 0.28 0.42 -0.51 4.44 4.81 1dwmA16 HIS 67 H 0.44 0.36 0.39 -0.55 8.41 9.05 1dwmA16 HIS 67 HA 0.38 0.02 0.88 -0.75 4.63 5.16 1dwmA16 HIS 67 HB2 0.10 0.25 0.22 -0.04 3.26 3.79 1dwmA16 HIS 67 HB3 0.12 -0.18 -0.05 -0.04 3.20 3.05 1dwmA16 HIS 67 HD2 0.07 -0.05 -0.01 -0.04 6.97 6.94 1dwmA16 HIS 67 HE1 0.15 -0.06 0.02 -0.04 7.75 7.82 1dwmA16 ILE 68 H 0.27 0.47 0.12 -0.55 8.25 8.55 1dwmA16 ILE 68 HA -0.03 0.02 0.40 -0.75 4.18 3.81 1dwmA16 ILE 68 HB 0.08 0.00 0.31 -0.04 1.89 2.25 1dwmA16 ILE 68 HG12 -0.12 0.10 0.16 -0.04 1.49 1.59 1dwmA16 ILE 68 HG13 0.17 -0.10 -0.00 -0.04 1.21 1.24 1dwmA16 ILE 68 HG23 -0.15 -0.03 -0.16 -0.04 0.93 0.54 1dwmA16 ILE 68 HD13 0.06 -0.04 0.06 -0.04 0.88 0.92 1dwmA16 THR 69 H -0.33 0.56 0.51 -0.55 8.28 8.47 1dwmA16 THR 69 HA -0.27 -0.03 0.46 -0.75 4.39 3.80 1dwmA16 THR 69 HB -0.09 -0.04 0.04 -0.04 4.32 4.19 1dwmA16 THR 69 HG23 0.12 0.03 0.07 -0.04 1.22 1.40