============================================================================= 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 0.687 -6.256 -9.197 -99.200 -91.000 TRP6 10 1.020 1.495 -4.294 -8.165 -99.200 -91.000 HIS 33 0.900 -1.493 1.931 0.898 -99.200 -91.000 PHE 47 1.000 5.342 6.757 -9.088 -99.200 -91.000 TRP 53 1.040 -4.826 6.324 -6.231 -99.200 -91.000 TRP6 53 1.020 -5.410 6.225 -3.955 -99.200 -91.000 HIS 59 0.900 -22.094 -6.257 -9.762 -99.200 -91.000 HIS 67 0.900 -0.979 2.743 -12.819 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dwmA14 SER 1 H -0.00 0.00 0.04 -0.55 8.46 7.95 1dwmA14 SER 1 HA -0.00 -0.09 0.18 -0.75 4.49 3.82 1dwmA14 SER 1 HB2 0.01 -0.01 0.00 -0.04 3.95 3.90 1dwmA14 SER 1 HB3 0.00 -0.00 0.05 -0.04 3.93 3.94 1dwmA14 ARG 2 H -0.00 0.14 -0.05 -0.55 8.46 7.99 1dwmA14 ARG 2 HA 0.04 0.06 0.55 -0.75 4.34 4.23 1dwmA14 ARG 2 HB2 -0.04 -0.01 -0.38 -0.04 1.90 1.43 1dwmA14 ARG 2 HB3 -0.06 0.00 0.18 -0.04 1.80 1.87 1dwmA14 ARG 2 HG2 -0.17 -0.02 0.03 -0.04 1.67 1.47 1dwmA14 ARG 2 HG3 0.06 -0.01 0.13 -0.04 1.67 1.82 1dwmA14 ARG 2 HD2 0.01 0.01 0.04 -0.04 3.22 3.24 1dwmA14 ARG 2 HD3 -0.04 0.02 -0.10 -0.04 3.22 3.06 1dwmA14 ARG 3 H 0.02 0.16 -0.06 -0.55 8.46 8.03 1dwmA14 ARG 3 HA 0.01 0.20 0.75 -0.75 4.34 4.55 1dwmA14 ARG 3 HB2 0.00 -0.06 0.11 -0.04 1.90 1.91 1dwmA14 ARG 3 HB3 0.00 0.06 0.09 -0.04 1.80 1.91 1dwmA14 ARG 3 HG2 -0.01 -0.15 -0.45 -0.04 1.67 1.02 1dwmA14 ARG 3 HG3 -0.01 -0.02 -0.04 -0.04 1.67 1.56 1dwmA14 ARG 3 HD2 -0.01 0.02 0.10 -0.04 3.22 3.29 1dwmA14 ARG 3 HD3 -0.02 0.29 0.18 -0.04 3.22 3.63 1dwmA14 CYS 4 H 0.05 0.12 -0.01 -0.55 8.50 8.12 1dwmA14 CYS 4 HA 0.03 0.10 0.64 -0.75 4.58 4.59 1dwmA14 CYS 4 HB2 0.04 0.15 -0.00 -0.04 2.97 3.12 1dwmA14 CYS 4 HB3 0.05 -0.13 0.04 -0.04 2.97 2.89 1dwmA14 PRO 5 HB2 0.03 -0.05 0.11 -0.04 2.28 2.33 1dwmA14 PRO 5 HB3 0.02 0.02 0.12 -0.04 2.02 2.13 1dwmA14 PRO 5 HG2 0.03 0.02 -0.05 -0.04 2.03 1.99 1dwmA14 PRO 5 HG3 0.02 0.03 0.06 -0.04 2.03 2.09 1dwmA14 PRO 5 HD2 0.03 0.09 0.15 -0.04 3.68 3.91 1dwmA14 PRO 5 HD3 0.02 0.14 0.21 -0.04 3.65 3.98 1dwmA14 PRO 5 HA 0.01 0.11 0.46 -0.51 4.44 4.51 1dwmA14 GLY 6 H 0.03 0.02 0.13 -0.55 8.43 8.06 1dwmA14 GLY 6 HA2 0.11 0.05 0.38 -0.51 4.01 4.03 1dwmA14 GLY 6 HA3 0.06 0.04 0.38 -0.51 4.01 3.97 1dwmA14 LYS 7 H 0.14 0.10 0.05 -0.55 8.42 8.15 1dwmA14 LYS 7 HA -0.25 0.08 0.52 -0.75 4.32 3.92 1dwmA14 LYS 7 HB2 -0.18 0.01 0.06 -0.04 1.87 1.71 1dwmA14 LYS 7 HB3 -0.81 0.03 -0.03 -0.04 1.79 0.94 1dwmA14 LYS 7 HG2 -1.41 -0.13 -0.07 -0.04 1.46 -0.19 1dwmA14 LYS 7 HG3 -0.49 -0.03 0.13 -0.04 1.46 1.03 1dwmA14 LYS 7 HD2 -1.02 -0.03 -0.05 -0.04 1.69 0.54 1dwmA14 LYS 7 HD3 -0.50 0.09 0.09 -0.04 1.68 1.32 1dwmA14 LYS 7 HE2 -0.15 -0.01 0.01 -0.04 2.99 2.80 1dwmA14 LYS 7 HE3 -0.02 0.00 0.00 -0.04 2.99 2.93 1dwmA14 ASN 8 H -0.41 0.08 0.18 -0.55 8.53 7.85 1dwmA14 ASN 8 HA -0.13 0.25 0.85 -0.75 4.76 4.97 1dwmA14 ASN 8 HB2 -0.10 -0.03 0.07 -0.04 2.88 2.77 1dwmA14 ASN 8 HB3 -0.00 -0.00 0.14 -0.04 2.79 2.88 1dwmA14 ASN 8 HD21 -0.00 -0.06 0.01 -0.04 7.03 6.94 1dwmA14 ASN 8 HD22 0.00 0.08 -0.01 -0.04 7.74 7.77 1dwmA14 ALA 9 H -0.70 0.09 0.08 -0.55 8.40 7.33 1dwmA14 ALA 9 HA 0.08 0.13 0.72 -0.75 4.34 4.53 1dwmA14 ALA 9 HB3 -0.01 0.02 -0.06 -0.04 1.41 1.32 1dwmA14 TRP 10 H 0.40 0.76 -0.03 -0.55 7.97 8.54 1dwmA14 TRP 10 HA 0.02 0.16 0.88 -0.75 4.62 4.93 1dwmA14 TRP 10 HB2 0.02 0.19 0.16 -0.04 3.23 3.56 1dwmA14 TRP 10 HB3 0.01 -0.12 0.09 -0.04 3.23 3.18 1dwmA14 TRP 10 HD1 0.01 -0.03 -0.08 -0.04 7.22 7.07 1dwmA14 TRP 10 HE1 0.01 0.02 -0.11 -0.04 10.20 10.08 1dwmA14 TRP 10 HE3 0.05 0.58 -0.15 -0.04 7.59 8.02 1dwmA14 TRP 10 HZ2 0.00 -0.04 -0.06 -0.04 7.44 7.30 1dwmA14 TRP 10 HZ3 0.00 -0.03 -0.35 -0.04 7.13 6.71 1dwmA14 TRP 10 HH2 -0.01 0.19 -0.12 -0.04 7.19 7.21 1dwmA14 PRO 11 HB2 0.02 0.08 -0.06 -0.04 2.28 2.28 1dwmA14 PRO 11 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 1dwmA14 PRO 11 HG2 0.01 0.01 0.05 -0.04 2.03 2.05 1dwmA14 PRO 11 HG3 -0.01 0.08 0.00 -0.04 2.03 2.05 1dwmA14 PRO 11 HD2 -0.05 0.29 0.05 -0.04 3.68 3.92 1dwmA14 PRO 11 HD3 -0.02 0.07 -0.38 -0.04 3.65 3.28 1dwmA14 PRO 11 HA 0.06 0.05 0.40 -0.51 4.44 4.44 1dwmA14 GLU 12 H 0.09 0.14 -0.25 -0.55 8.60 8.03 1dwmA14 GLU 12 HA 0.05 0.12 0.34 -0.75 4.29 4.05 1dwmA14 GLU 12 HB2 0.06 0.03 0.05 -0.04 2.09 2.20 1dwmA14 GLU 12 HB3 0.06 -0.00 0.06 -0.04 1.99 2.06 1dwmA14 GLU 12 HG2 0.18 0.01 -0.24 -0.04 2.34 2.25 1dwmA14 GLU 12 HG3 0.12 0.02 -0.11 -0.04 2.34 2.34 1dwmA14 LEU 13 H 0.15 0.36 -0.72 -0.55 8.37 7.61 1dwmA14 LEU 13 HA 0.06 0.06 0.50 -0.75 4.35 4.21 1dwmA14 LEU 13 HB2 0.15 0.33 0.14 -0.04 1.64 2.21 1dwmA14 LEU 13 HB3 0.04 -0.12 0.01 -0.04 1.64 1.53 1dwmA14 LEU 13 HG 0.20 -0.05 -0.05 -0.04 1.64 1.70 1dwmA14 LEU 13 HD13 -0.16 0.00 0.02 -0.04 0.93 0.74 1dwmA14 LEU 13 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.75 1dwmA14 VAL 14 H 0.06 0.35 -0.25 -0.55 8.24 7.85 1dwmA14 VAL 14 HA 0.03 0.02 0.21 -0.75 4.13 3.64 1dwmA14 VAL 14 HB 0.03 0.06 0.12 -0.04 2.12 2.29 1dwmA14 VAL 14 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.75 1dwmA14 VAL 14 HG23 0.03 -0.04 -0.15 -0.04 0.95 0.75 1dwmA14 GLY 15 H 0.02 0.50 0.35 -0.55 8.43 8.76 1dwmA14 GLY 15 HA2 0.01 0.15 0.81 -0.51 4.01 4.48 1dwmA14 GLY 15 HA3 0.01 -0.06 0.36 -0.51 4.01 3.82 1dwmA14 LYS 16 H 0.02 0.65 0.07 -0.55 8.42 8.60 1dwmA14 LYS 16 HA 0.00 0.14 0.78 -0.75 4.32 4.49 1dwmA14 LYS 16 HB2 0.01 0.27 0.10 -0.04 1.87 2.21 1dwmA14 LYS 16 HB3 -0.00 -0.09 0.04 -0.04 1.79 1.70 1dwmA14 LYS 16 HG2 0.01 0.05 -0.04 -0.04 1.46 1.44 1dwmA14 LYS 16 HG3 0.01 0.07 -0.02 -0.04 1.46 1.49 1dwmA14 LYS 16 HD2 -0.00 0.03 0.02 -0.04 1.69 1.70 1dwmA14 LYS 16 HD3 -0.01 -0.21 0.14 -0.04 1.68 1.56 1dwmA14 LYS 16 HE2 0.00 0.07 0.02 -0.04 2.99 3.03 1dwmA14 LYS 16 HE3 -0.01 -0.02 0.05 -0.04 2.99 2.98 1dwmA14 SER 17 H -0.01 0.14 0.19 -0.55 8.46 8.24 1dwmA14 SER 17 HA -0.00 0.14 0.58 -0.75 4.49 4.46 1dwmA14 SER 17 HB2 -0.01 0.10 0.16 -0.04 3.95 4.16 1dwmA14 SER 17 HB3 -0.01 0.11 0.18 -0.04 3.93 4.17 1dwmA14 GLY 18 H -0.00 0.78 0.40 -0.55 8.43 9.06 1dwmA14 GLY 18 HA2 -0.00 0.13 0.28 -0.51 4.01 3.90 1dwmA14 GLY 18 HA3 -0.01 0.06 0.31 -0.51 4.01 3.86 1dwmA14 ASN 19 H -0.01 0.09 -0.33 -0.55 8.53 7.74 1dwmA14 ASN 19 HA -0.03 0.13 0.47 -0.75 4.76 4.58 1dwmA14 ASN 19 HB2 -0.02 -0.04 0.05 -0.04 2.88 2.84 1dwmA14 ASN 19 HB3 -0.02 0.07 0.01 -0.04 2.79 2.81 1dwmA14 ASN 19 HD21 -0.01 -0.07 0.06 -0.04 7.03 6.97 1dwmA14 ASN 19 HD22 -0.00 0.08 0.04 -0.04 7.74 7.81 1dwmA14 MET 20 H -0.02 0.05 -0.13 -0.55 8.47 7.82 1dwmA14 MET 20 HA -0.04 0.08 0.40 -0.75 4.52 4.21 1dwmA14 MET 20 HB2 -0.02 -0.10 0.18 -0.04 2.15 2.17 1dwmA14 MET 20 HB3 -0.02 0.07 0.01 -0.04 2.03 2.05 1dwmA14 MET 20 HG2 -0.02 0.00 0.05 -0.04 2.63 2.63 1dwmA14 MET 20 HG3 -0.01 0.01 0.04 -0.04 2.56 2.57 1dwmA14 MET 20 HE3 -0.01 0.02 -0.20 -0.04 2.10 1.87 1dwmA14 ALA 21 H -0.04 0.51 -0.36 -0.55 8.40 7.96 1dwmA14 ALA 21 HA -0.10 0.06 0.39 -0.75 4.34 3.94 1dwmA14 ALA 21 HB3 -0.05 0.04 -0.00 -0.04 1.41 1.36 1dwmA14 ALA 22 H -0.09 0.59 -0.02 -0.55 8.40 8.34 1dwmA14 ALA 22 HA -0.20 -0.02 0.27 -0.75 4.34 3.64 1dwmA14 ALA 22 HB3 -0.08 0.03 0.05 -0.04 1.41 1.37 1dwmA14 ALA 23 H -0.10 0.44 -0.55 -0.55 8.40 7.64 1dwmA14 ALA 23 HA -0.09 0.03 0.42 -0.75 4.34 3.95 1dwmA14 ALA 23 HB3 -0.05 0.05 0.07 -0.04 1.41 1.44 1dwmA14 THR 24 H -0.15 0.57 -0.08 -0.55 8.28 8.07 1dwmA14 THR 24 HA -0.09 -0.02 0.41 -0.75 4.39 3.93 1dwmA14 THR 24 HB -0.29 0.09 0.16 -0.04 4.32 4.24 1dwmA14 THR 24 HG23 0.01 -0.03 -0.06 -0.04 1.22 1.11 1dwmA14 VAL 25 H -0.51 0.57 -0.24 -0.55 8.24 7.50 1dwmA14 VAL 25 HA -1.43 0.01 0.34 -0.75 4.13 2.30 1dwmA14 VAL 25 HB -0.51 0.04 -0.02 -0.04 2.12 1.59 1dwmA14 VAL 25 HG13 -0.79 -0.01 -0.29 -0.04 0.97 -0.16 1dwmA14 VAL 25 HG23 -1.03 0.04 -0.20 -0.04 0.95 -0.28 1dwmA14 GLU 26 H -0.24 0.53 -0.08 -0.55 8.60 8.26 1dwmA14 GLU 26 HA -0.07 0.31 0.38 -0.75 4.29 4.16 1dwmA14 GLU 26 HB2 -0.08 0.01 0.11 -0.04 2.09 2.09 1dwmA14 GLU 26 HB3 -0.04 -0.01 0.09 -0.04 1.99 1.99 1dwmA14 GLU 26 HG2 -0.14 -0.18 0.13 -0.04 2.34 2.12 1dwmA14 GLU 26 HG3 -0.10 0.12 0.11 -0.04 2.34 2.43 1dwmA14 ARG 27 H -0.10 0.51 -0.31 -0.55 8.46 8.00 1dwmA14 ARG 27 HA -0.01 0.06 0.53 -0.75 4.34 4.17 1dwmA14 ARG 27 HB2 -0.04 0.30 0.14 -0.04 1.90 2.25 1dwmA14 ARG 27 HB3 -0.00 -0.05 -0.05 -0.04 1.80 1.65 1dwmA14 ARG 27 HG2 -0.01 -0.07 -0.02 -0.04 1.67 1.53 1dwmA14 ARG 27 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.64 1dwmA14 ARG 27 HD2 -0.02 -0.06 -0.02 -0.04 3.22 3.08 1dwmA14 ARG 27 HD3 -0.04 0.05 -0.01 -0.04 3.22 3.19 1dwmA14 GLU 28 H -0.00 0.66 0.01 -0.55 8.60 8.73 1dwmA14 GLU 28 HA 0.11 0.00 0.48 -0.75 4.29 4.12 1dwmA14 GLU 28 HB2 0.40 0.13 0.16 -0.04 2.09 2.74 1dwmA14 GLU 28 HB3 0.34 -0.13 0.06 -0.04 1.99 2.22 1dwmA14 GLU 28 HG2 0.13 -0.06 0.05 -0.04 2.34 2.41 1dwmA14 GLU 28 HG3 0.11 0.13 0.16 -0.04 2.34 2.70 1dwmA14 ASN 29 H 0.10 0.60 -0.29 -0.55 8.53 8.40 1dwmA14 ASN 29 HA 0.14 0.03 0.92 -0.75 4.76 5.10 1dwmA14 ASN 29 HB2 0.53 -0.21 0.03 -0.04 2.88 3.19 1dwmA14 ASN 29 HB3 0.26 0.21 0.16 -0.04 2.79 3.37 1dwmA14 ASN 29 HD21 0.32 0.33 -0.04 -0.04 7.03 7.60 1dwmA14 ASN 29 HD22 0.14 0.19 -0.15 -0.04 7.74 7.88 1dwmA14 ARG 30 H 0.06 0.21 -0.13 -0.55 8.46 8.04 1dwmA14 ARG 30 HA 0.02 0.32 0.46 -0.75 4.34 4.39 1dwmA14 ARG 30 HB2 0.03 -0.00 0.11 -0.04 1.90 2.00 1dwmA14 ARG 30 HB3 0.02 -0.06 0.02 -0.04 1.80 1.73 1dwmA14 ARG 30 HG2 0.01 0.10 0.15 -0.04 1.67 1.89 1dwmA14 ARG 30 HG3 0.01 0.02 0.09 -0.04 1.67 1.75 1dwmA14 ARG 30 HD2 0.01 -0.05 0.04 -0.04 3.22 3.18 1dwmA14 ARG 30 HD3 0.01 -0.02 0.08 -0.04 3.22 3.25 1dwmA14 ASN 31 H 0.06 -0.03 -0.80 -0.55 8.53 7.20 1dwmA14 ASN 31 HA 0.02 0.13 0.67 -0.75 4.76 4.83 1dwmA14 ASN 31 HB2 0.03 -0.07 -0.05 -0.04 2.88 2.75 1dwmA14 ASN 31 HB3 0.04 0.06 -0.15 -0.04 2.79 2.71 1dwmA14 ASN 31 HD21 0.01 -0.04 0.04 -0.04 7.03 6.99 1dwmA14 ASN 31 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 1dwmA14 VAL 32 H 0.04 0.59 -0.20 -0.55 8.24 8.12 1dwmA14 VAL 32 HA 0.02 0.06 0.72 -0.75 4.13 4.18 1dwmA14 VAL 32 HB 0.03 -0.05 -0.03 -0.04 2.12 2.03 1dwmA14 VAL 32 HG13 0.06 -0.06 -0.38 -0.04 0.97 0.56 1dwmA14 VAL 32 HG23 0.12 0.06 -0.22 -0.04 0.95 0.87 1dwmA14 HIS 33 H 0.10 0.53 0.07 -0.55 8.41 8.57 1dwmA14 HIS 33 HA -0.09 0.16 0.88 -0.75 4.63 4.82 1dwmA14 HIS 33 HB2 -0.06 -0.01 0.05 -0.04 3.26 3.20 1dwmA14 HIS 33 HB3 -0.06 0.01 -0.10 -0.04 3.20 3.00 1dwmA14 HIS 33 HD2 -0.04 0.00 -0.10 -0.04 6.97 6.80 1dwmA14 HIS 33 HE1 -0.20 -0.06 -0.05 -0.04 7.75 7.40 1dwmA14 ALA 34 H -0.18 0.21 0.13 -0.55 8.40 8.02 1dwmA14 ALA 34 HA -0.31 0.21 1.00 -0.75 4.34 4.49 1dwmA14 ALA 34 HB3 -0.23 0.01 -0.01 -0.04 1.41 1.14 1dwmA14 ILE 35 H -0.15 0.65 0.25 -0.55 8.25 8.45 1dwmA14 ILE 35 HA -0.03 0.14 0.89 -0.75 4.18 4.42 1dwmA14 ILE 35 HB 0.62 -0.07 0.11 -0.04 1.89 2.50 1dwmA14 ILE 35 HG12 0.15 0.02 -0.07 -0.04 1.49 1.54 1dwmA14 ILE 35 HG13 -0.41 0.05 -0.29 -0.04 1.21 0.52 1dwmA14 ILE 35 HG23 0.24 0.02 -0.14 -0.04 0.93 1.01 1dwmA14 ILE 35 HD13 -0.68 0.04 -0.11 -0.04 0.88 0.09 1dwmA14 VAL 36 H 0.01 0.20 0.14 -0.55 8.24 8.03 1dwmA14 VAL 36 HA 0.03 0.12 0.70 -0.75 4.13 4.23 1dwmA14 VAL 36 HB 0.00 -0.01 0.13 -0.04 2.12 2.21 1dwmA14 VAL 36 HG13 -0.00 -0.03 -0.15 -0.04 0.97 0.75 1dwmA14 VAL 36 HG23 -0.03 0.00 -0.05 -0.04 0.95 0.84 1dwmA14 LEU 37 H 0.02 0.84 0.42 -0.55 8.37 9.11 1dwmA14 LEU 37 HA -0.03 0.10 0.70 -0.75 4.35 4.36 1dwmA14 LEU 37 HB2 -0.14 -0.00 -0.02 -0.04 1.64 1.43 1dwmA14 LEU 37 HB3 -0.08 0.07 -0.05 -0.04 1.64 1.54 1dwmA14 LEU 37 HG 0.01 0.07 -0.10 -0.04 1.64 1.58 1dwmA14 LEU 37 HD13 -0.32 -0.03 -0.27 -0.04 0.93 0.26 1dwmA14 LEU 37 HD23 -0.34 0.02 -0.19 -0.04 0.89 0.33 1dwmA14 LYS 38 H -0.05 0.14 0.14 -0.55 8.42 8.09 1dwmA14 LYS 38 HA -0.03 0.10 0.85 -0.75 4.32 4.48 1dwmA14 LYS 38 HB2 -0.03 0.06 -0.00 -0.04 1.87 1.85 1dwmA14 LYS 38 HB3 -0.02 0.04 -0.02 -0.04 1.79 1.75 1dwmA14 LYS 38 HG2 -0.05 -0.12 0.07 -0.04 1.46 1.32 1dwmA14 LYS 38 HG3 -0.04 0.07 -0.09 -0.04 1.46 1.36 1dwmA14 LYS 38 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.63 1dwmA14 LYS 38 HD3 -0.02 0.06 -0.04 -0.04 1.68 1.64 1dwmA14 LYS 38 HE2 -0.03 -0.06 0.09 -0.04 2.99 2.94 1dwmA14 LYS 38 HE3 -0.02 0.05 0.00 -0.04 2.99 2.98 1dwmA14 GLU 39 H -0.03 0.57 0.27 -0.55 8.60 8.86 1dwmA14 GLU 39 HA -0.05 -0.04 0.39 -0.75 4.29 3.84 1dwmA14 GLU 39 HB2 -0.03 0.05 0.00 -0.04 2.09 2.07 1dwmA14 GLU 39 HB3 -0.02 -0.01 0.07 -0.04 1.99 1.99 1dwmA14 GLU 39 HG2 -0.02 0.06 0.16 -0.04 2.34 2.50 1dwmA14 GLU 39 HG3 -0.03 0.01 0.15 -0.04 2.34 2.43 1dwmA14 GLY 40 H -0.08 0.11 0.22 -0.55 8.43 8.13 1dwmA14 GLY 40 HA2 -0.05 0.16 0.82 -0.51 4.01 4.42 1dwmA14 GLY 40 HA3 -0.06 0.01 0.37 -0.51 4.01 3.81 1dwmA14 SER 41 H -0.12 0.38 0.03 -0.55 8.46 8.21 1dwmA14 SER 41 HA -0.10 0.06 0.33 -0.75 4.49 4.03 1dwmA14 SER 41 HB2 -0.12 -0.01 0.10 -0.04 3.95 3.88 1dwmA14 SER 41 HB3 -0.24 -0.01 -0.08 -0.04 3.93 3.56 1dwmA14 ALA 42 H -0.16 0.11 0.07 -0.55 8.40 7.88 1dwmA14 ALA 42 HA -0.13 0.16 0.64 -0.75 4.34 4.25 1dwmA14 ALA 42 HB3 -0.07 0.01 0.11 -0.04 1.41 1.41 1dwmA14 MET 43 H -0.26 0.37 0.05 -0.55 8.47 8.09 1dwmA14 MET 43 HA -0.78 0.12 0.88 -0.75 4.52 3.99 1dwmA14 MET 43 HB2 -1.44 0.12 -0.08 -0.04 2.15 0.70 1dwmA14 MET 43 HB3 -1.66 -0.04 -0.19 -0.04 2.03 0.11 1dwmA14 MET 43 HG2 -0.43 -0.05 -0.20 -0.04 2.63 1.91 1dwmA14 MET 43 HG3 -0.28 0.03 0.08 -0.04 2.56 2.35 1dwmA14 MET 43 HE3 -0.04 -0.01 -0.03 -0.04 2.10 1.98 1dwmA14 THR 44 H 0.44 0.13 0.07 -0.55 8.28 8.37 1dwmA14 THR 44 HA 0.12 0.07 0.48 -0.75 4.39 4.30 1dwmA14 THR 44 HB 0.18 -0.08 0.02 -0.04 4.32 4.41 1dwmA14 THR 44 HG23 0.11 0.01 0.02 -0.04 1.22 1.32 1dwmA14 LYS 45 H 0.12 0.06 0.19 -0.55 8.42 8.24 1dwmA14 LYS 45 HA 0.18 0.18 0.63 -0.75 4.32 4.56 1dwmA14 LYS 45 HB2 0.08 -0.06 0.13 -0.04 1.87 1.99 1dwmA14 LYS 45 HB3 0.09 0.01 -0.00 -0.04 1.79 1.85 1dwmA14 LYS 45 HG2 0.06 -0.01 0.02 -0.04 1.46 1.49 1dwmA14 LYS 45 HG3 0.10 0.03 0.03 -0.04 1.46 1.58 1dwmA14 LYS 45 HD2 0.08 0.09 -0.22 -0.04 1.69 1.59 1dwmA14 LYS 45 HD3 0.05 -0.04 0.03 -0.04 1.68 1.68 1dwmA14 LYS 45 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.95 1dwmA14 LYS 45 HE3 0.02 0.04 -0.03 -0.04 2.99 2.98 1dwmA14 ASP 46 H 0.12 -0.10 -0.03 -0.55 8.40 7.84 1dwmA14 ASP 46 HA 0.10 -0.01 0.35 -0.75 4.63 4.31 1dwmA14 ASP 46 HB2 0.08 -0.09 0.10 -0.04 2.71 2.75 1dwmA14 ASP 46 HB3 0.06 0.05 -0.11 -0.04 2.70 2.66 1dwmA14 PHE 47 H 0.19 0.02 0.18 -0.55 8.34 8.18 1dwmA14 PHE 47 HA -0.04 0.18 0.64 -0.75 4.62 4.64 1dwmA14 PHE 47 HB2 -0.02 0.03 0.11 -0.04 3.15 3.23 1dwmA14 PHE 47 HB3 -0.02 -0.07 0.16 -0.04 3.06 3.08 1dwmA14 PHE 47 HD2 -0.06 -0.01 -0.10 -0.04 7.28 7.07 1dwmA14 PHE 47 HE2 -0.06 0.01 -0.04 -0.04 7.38 7.24 1dwmA14 PHE 47 HZ -0.04 -0.01 -0.06 -0.04 7.32 7.16 1dwmA14 ARG 48 H -0.79 0.43 0.06 -0.55 8.46 7.61 1dwmA14 ARG 48 HA -0.28 0.02 0.73 -0.75 4.34 4.06 1dwmA14 ARG 48 HB2 -0.33 0.06 0.08 -0.04 1.90 1.66 1dwmA14 ARG 48 HB3 -0.19 -0.12 0.00 -0.04 1.80 1.46 1dwmA14 ARG 48 HG2 -0.09 0.20 -0.67 -0.04 1.67 1.06 1dwmA14 ARG 48 HG3 -0.18 0.21 -0.39 -0.04 1.67 1.27 1dwmA14 ARG 48 HD2 -0.07 -0.02 -0.08 -0.04 3.22 3.01 1dwmA14 ARG 48 HD3 -0.04 -0.05 -0.15 -0.04 3.22 2.94 1dwmA14 CYS 49 H -0.25 0.17 0.09 -0.55 8.50 7.95 1dwmA14 CYS 49 HA -0.27 0.12 0.40 -0.75 4.58 4.08 1dwmA14 CYS 49 HB2 -0.00 -0.05 0.13 -0.04 2.97 3.00 1dwmA14 CYS 49 HB3 -0.00 0.11 -0.05 -0.04 2.97 2.98 1dwmA14 ASP 50 H -0.12 0.02 -0.15 -0.55 8.40 7.60 1dwmA14 ASP 50 HA -0.02 0.21 0.61 -0.75 4.63 4.68 1dwmA14 ASP 50 HB2 -0.06 0.00 0.15 -0.04 2.71 2.75 1dwmA14 ASP 50 HB3 -0.04 0.06 0.11 -0.04 2.70 2.78 1dwmA14 ARG 51 H -0.21 0.38 -0.75 -0.55 8.46 7.33 1dwmA14 ARG 51 HA -0.08 0.29 0.99 -0.75 4.34 4.79 1dwmA14 ARG 51 HB2 -0.22 -0.08 -0.15 -0.04 1.90 1.41 1dwmA14 ARG 51 HB3 -0.47 0.16 0.07 -0.04 1.80 1.52 1dwmA14 ARG 51 HG2 -1.06 -0.07 -0.16 -0.04 1.67 0.34 1dwmA14 ARG 51 HG3 -0.28 0.02 -0.03 -0.04 1.67 1.34 1dwmA14 ARG 51 HD2 -1.08 -0.04 -0.06 -0.04 3.22 2.00 1dwmA14 ARG 51 HD3 -0.39 -0.00 -0.07 -0.04 3.22 2.71 1dwmA14 VAL 52 H -0.37 0.53 0.27 -0.55 8.24 8.12 1dwmA14 VAL 52 HA -0.15 0.06 0.91 -0.75 4.13 4.20 1dwmA14 VAL 52 HB -0.17 -0.10 -0.09 -0.04 2.12 1.71 1dwmA14 VAL 52 HG13 0.10 0.05 -0.51 -0.04 0.97 0.57 1dwmA14 VAL 52 HG23 0.07 0.05 -0.44 -0.04 0.95 0.59 1dwmA14 TRP 53 H 0.00 0.20 0.13 -0.55 7.97 7.76 1dwmA14 TRP 53 HA -0.04 0.12 0.63 -0.75 4.62 4.58 1dwmA14 TRP 53 HB2 0.07 0.03 0.12 -0.04 3.23 3.41 1dwmA14 TRP 53 HB3 0.02 -0.03 -0.08 -0.04 3.23 3.11 1dwmA14 TRP 53 HD1 0.04 0.04 -0.01 -0.04 7.22 7.25 1dwmA14 TRP 53 HE1 0.01 0.42 -0.01 -0.04 10.20 10.58 1dwmA14 TRP 53 HE3 -0.05 0.09 0.04 -0.04 7.59 7.64 1dwmA14 TRP 53 HZ2 0.01 -0.14 0.07 -0.04 7.44 7.34 1dwmA14 TRP 53 HZ3 -0.03 -0.01 -0.05 -0.04 7.13 7.00 1dwmA14 TRP 53 HH2 0.02 0.02 0.01 -0.04 7.19 7.19 1dwmA14 VAL 54 H 0.27 0.59 0.23 -0.55 8.24 8.79 1dwmA14 VAL 54 HA 0.10 0.16 0.84 -0.75 4.13 4.48 1dwmA14 VAL 54 HB 0.04 0.03 -0.04 -0.04 2.12 2.11 1dwmA14 VAL 54 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.86 1dwmA14 VAL 54 HG23 -0.02 0.02 -0.33 -0.04 0.95 0.58 1dwmA14 ILE 55 H 0.08 0.20 -0.06 -0.55 8.25 7.91 1dwmA14 ILE 55 HA -0.01 0.42 0.65 -0.75 4.18 4.48 1dwmA14 ILE 55 HB 0.02 -0.11 0.12 -0.04 1.89 1.88 1dwmA14 ILE 55 HG12 -0.04 0.00 -0.09 -0.04 1.49 1.32 1dwmA14 ILE 55 HG13 0.02 -0.03 -0.20 -0.04 1.21 0.95 1dwmA14 ILE 55 HG23 -0.03 0.00 -0.16 -0.04 0.93 0.70 1dwmA14 ILE 55 HD13 0.08 0.03 -0.07 -0.04 0.88 0.87 1dwmA14 VAL 56 H -0.01 0.60 0.53 -0.55 8.24 8.81 1dwmA14 VAL 56 HA 0.01 0.30 1.10 -0.75 4.13 4.78 1dwmA14 VAL 56 HB 0.01 -0.25 -0.36 -0.04 2.12 1.49 1dwmA14 VAL 56 HG13 0.01 0.03 -0.48 -0.04 0.97 0.49 1dwmA14 VAL 56 HG23 -0.00 0.07 -0.30 -0.04 0.95 0.68 1dwmA14 ASN 57 H 0.02 0.51 0.33 -0.55 8.53 8.85 1dwmA14 ASN 57 HA -0.00 0.19 0.65 -0.75 4.76 4.85 1dwmA14 ASN 57 HB2 0.01 -0.03 0.25 -0.04 2.88 3.07 1dwmA14 ASN 57 HB3 0.02 0.14 0.14 -0.04 2.79 3.05 1dwmA14 ASN 57 HD21 0.04 0.12 0.03 -0.04 7.03 7.18 1dwmA14 ASN 57 HD22 0.08 0.06 0.00 -0.04 7.74 7.84 1dwmA14 ASP 58 H -0.02 0.21 0.20 -0.55 8.40 8.23 1dwmA14 ASP 58 HA -0.04 0.14 0.40 -0.75 4.63 4.38 1dwmA14 ASP 58 HB2 -0.11 0.07 0.09 -0.04 2.71 2.72 1dwmA14 ASP 58 HB3 -0.06 0.04 0.15 -0.04 2.70 2.80 1dwmA14 HIS 59 H 0.05 -0.07 -0.40 -0.55 8.41 7.45 1dwmA14 HIS 59 HA -0.01 0.23 0.65 -0.75 4.63 4.75 1dwmA14 HIS 59 HB2 -0.01 -0.08 0.05 -0.04 3.26 3.18 1dwmA14 HIS 59 HB3 -0.00 0.02 -0.07 -0.04 3.20 3.11 1dwmA14 HIS 59 HD2 -0.00 -0.01 -0.01 -0.04 6.97 6.91 1dwmA14 HIS 59 HE1 -0.00 0.02 0.00 -0.04 7.75 7.73 1dwmA14 GLY 60 H 0.06 0.22 -0.27 -0.55 8.43 7.89 1dwmA14 GLY 60 HA2 0.03 0.19 0.73 -0.51 4.01 4.45 1dwmA14 GLY 60 HA3 0.02 0.09 0.20 -0.51 4.01 3.81 1dwmA14 VAL 61 H 0.05 -0.09 0.06 -0.55 8.24 7.71 1dwmA14 VAL 61 HA 0.01 0.12 0.80 -0.75 4.13 4.31 1dwmA14 VAL 61 HB 0.03 -0.11 -0.01 -0.04 2.12 2.00 1dwmA14 VAL 61 HG13 0.01 0.07 -0.27 -0.04 0.97 0.75 1dwmA14 VAL 61 HG23 0.02 -0.00 -0.18 -0.04 0.95 0.74 1dwmA14 VAL 62 H 0.01 0.85 0.23 -0.55 8.24 8.78 1dwmA14 VAL 62 HA 0.01 0.15 0.55 -0.75 4.13 4.09 1dwmA14 VAL 62 HB 0.02 0.03 0.15 -0.04 2.12 2.28 1dwmA14 VAL 62 HG13 0.03 -0.02 -0.13 -0.04 0.97 0.81 1dwmA14 VAL 62 HG23 0.00 -0.04 -0.22 -0.04 0.95 0.64 1dwmA14 THR 63 H 0.01 0.53 0.46 -0.55 8.28 8.73 1dwmA14 THR 63 HA 0.01 0.14 0.74 -0.75 4.39 4.53 1dwmA14 THR 63 HB 0.01 0.01 0.04 -0.04 4.32 4.33 1dwmA14 THR 63 HG23 0.01 0.00 -0.04 -0.04 1.22 1.16 1dwmA14 SER 64 H 0.02 0.18 0.16 -0.55 8.46 8.28 1dwmA14 SER 64 HA -0.00 0.20 0.85 -0.75 4.49 4.78 1dwmA14 SER 64 HB2 -0.01 0.08 -0.03 -0.04 3.95 3.94 1dwmA14 SER 64 HB3 0.00 0.02 0.01 -0.04 3.93 3.93 1dwmA14 VAL 65 H -0.05 0.12 0.08 -0.55 8.24 7.85 1dwmA14 VAL 65 HA 0.03 0.13 0.33 -0.75 4.13 3.87 1dwmA14 VAL 65 HB -0.17 -0.00 0.10 -0.04 2.12 2.01 1dwmA14 VAL 65 HG13 0.03 0.01 -0.34 -0.04 0.97 0.63 1dwmA14 VAL 65 HG23 -0.02 0.01 0.06 -0.04 0.95 0.96 1dwmA14 PRO 66 HB2 0.19 -0.05 0.09 -0.04 2.28 2.47 1dwmA14 PRO 66 HB3 0.05 0.03 -0.07 -0.04 2.02 2.00 1dwmA14 PRO 66 HG2 0.07 -0.04 0.02 -0.04 2.03 2.04 1dwmA14 PRO 66 HG3 0.05 0.01 0.02 -0.04 2.03 2.08 1dwmA14 PRO 66 HD2 0.15 0.32 0.15 -0.04 3.68 4.25 1dwmA14 PRO 66 HD3 0.07 0.44 0.30 -0.04 3.65 4.41 1dwmA14 PRO 66 HA 0.18 0.20 0.39 -0.51 4.44 4.70 1dwmA14 HIS 67 H 0.45 0.29 0.32 -0.55 8.41 8.92 1dwmA14 HIS 67 HA 0.34 0.05 0.81 -0.75 4.63 5.08 1dwmA14 HIS 67 HB2 0.09 0.23 0.22 -0.04 3.26 3.76 1dwmA14 HIS 67 HB3 0.11 -0.16 -0.09 -0.04 3.20 3.02 1dwmA14 HIS 67 HD2 0.08 -0.04 -0.02 -0.04 6.97 6.94 1dwmA14 HIS 67 HE1 0.14 -0.06 -0.01 -0.04 7.75 7.77 1dwmA14 ILE 68 H 0.19 0.64 0.20 -0.55 8.25 8.73 1dwmA14 ILE 68 HA -0.02 0.06 0.42 -0.75 4.18 3.88 1dwmA14 ILE 68 HB 0.04 0.01 0.31 -0.04 1.89 2.21 1dwmA14 ILE 68 HG12 -0.09 0.17 0.19 -0.04 1.49 1.72 1dwmA14 ILE 68 HG13 0.18 -0.06 0.04 -0.04 1.21 1.33 1dwmA14 ILE 68 HG23 -0.19 -0.03 -0.12 -0.04 0.93 0.55 1dwmA14 ILE 68 HD13 0.05 -0.03 0.05 -0.04 0.88 0.91 1dwmA14 THR 69 H -0.28 0.42 0.56 -0.55 8.28 8.43 1dwmA14 THR 69 HA -0.37 -0.02 0.50 -0.75 4.39 3.75 1dwmA14 THR 69 HB 0.01 -0.05 0.08 -0.04 4.32 4.33 1dwmA14 THR 69 HG23 0.20 0.00 0.03 -0.04 1.22 1.42