============================================================================= 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 0.691 -6.189 -9.194 -99.200 -91.000 TRP6 10 1.020 1.538 -4.244 -8.157 -99.200 -91.000 HIS 33 0.900 -1.738 1.688 1.243 -99.200 -91.000 PHE 47 1.000 5.788 6.967 -8.402 -99.200 -91.000 TRP 53 1.040 -4.736 6.381 -6.503 -99.200 -91.000 TRP6 53 1.020 -5.385 6.448 -4.243 -99.200 -91.000 HIS 59 0.900 -22.178 -5.080 -10.594 -99.200 -91.000 HIS 67 0.900 -1.531 2.549 -12.925 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dwmA4 SER 1 H -0.06 0.00 0.07 -0.55 8.46 7.92 1dwmA4 SER 1 HA -0.04 -0.07 0.16 -0.75 4.49 3.79 1dwmA4 SER 1 HB2 -0.06 0.01 0.03 -0.04 3.95 3.88 1dwmA4 SER 1 HB3 -0.04 -0.04 -0.02 -0.04 3.93 3.78 1dwmA4 ARG 2 H -0.03 0.14 -0.05 -0.55 8.46 7.97 1dwmA4 ARG 2 HA -0.01 0.16 0.76 -0.75 4.34 4.49 1dwmA4 ARG 2 HB2 -0.03 -0.04 -0.22 -0.04 1.90 1.57 1dwmA4 ARG 2 HB3 -0.01 -0.02 0.17 -0.04 1.80 1.90 1dwmA4 ARG 2 HG2 0.02 -0.04 0.00 -0.04 1.67 1.61 1dwmA4 ARG 2 HG3 0.02 0.07 0.06 -0.04 1.67 1.78 1dwmA4 ARG 2 HD2 -0.06 0.11 -0.16 -0.04 3.22 3.07 1dwmA4 ARG 2 HD3 -0.02 -0.06 -0.07 -0.04 3.22 3.03 1dwmA4 ARG 3 H 0.02 0.20 -0.04 -0.55 8.46 8.08 1dwmA4 ARG 3 HA 0.01 0.19 0.82 -0.75 4.34 4.61 1dwmA4 ARG 3 HB2 0.01 -0.05 0.11 -0.04 1.90 1.92 1dwmA4 ARG 3 HB3 0.02 0.04 0.19 -0.04 1.80 2.01 1dwmA4 ARG 3 HG2 0.00 0.06 0.01 -0.04 1.67 1.70 1dwmA4 ARG 3 HG3 0.00 -0.04 -0.03 -0.04 1.67 1.55 1dwmA4 ARG 3 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 1dwmA4 ARG 3 HD3 0.01 0.03 -0.03 -0.04 3.22 3.19 1dwmA4 CYS 4 H 0.03 0.31 -0.15 -0.55 8.50 8.13 1dwmA4 CYS 4 HA 0.05 0.22 0.89 -0.75 4.58 4.99 1dwmA4 CYS 4 HB2 0.05 -0.06 -0.01 -0.04 2.97 2.90 1dwmA4 CYS 4 HB3 0.05 0.24 -0.13 -0.04 2.97 3.09 1dwmA4 PRO 5 HB2 0.03 0.01 0.23 -0.04 2.28 2.50 1dwmA4 PRO 5 HB3 0.02 0.00 0.11 -0.04 2.02 2.12 1dwmA4 PRO 5 HG2 0.02 0.05 0.08 -0.04 2.03 2.15 1dwmA4 PRO 5 HG3 0.02 0.02 0.04 -0.04 2.03 2.07 1dwmA4 PRO 5 HD2 0.04 0.15 0.06 -0.04 3.68 3.88 1dwmA4 PRO 5 HD3 0.04 0.20 0.23 -0.04 3.65 4.08 1dwmA4 PRO 5 HA 0.02 0.04 0.42 -0.51 4.44 4.42 1dwmA4 GLY 6 H 0.02 0.72 0.12 -0.55 8.43 8.75 1dwmA4 GLY 6 HA2 0.12 0.14 0.68 -0.51 4.01 4.44 1dwmA4 GLY 6 HA3 0.05 -0.05 0.35 -0.51 4.01 3.85 1dwmA4 LYS 7 H 0.01 0.12 0.06 -0.55 8.42 8.06 1dwmA4 LYS 7 HA -0.28 -0.02 0.35 -0.75 4.32 3.62 1dwmA4 LYS 7 HB2 -0.27 0.03 0.12 -0.04 1.87 1.70 1dwmA4 LYS 7 HB3 -0.80 0.04 -0.04 -0.04 1.79 0.95 1dwmA4 LYS 7 HG2 -1.55 -0.19 -0.16 -0.04 1.46 -0.49 1dwmA4 LYS 7 HG3 -0.54 -0.04 0.14 -0.04 1.46 0.98 1dwmA4 LYS 7 HD2 -0.73 -0.02 -0.03 -0.04 1.69 0.88 1dwmA4 LYS 7 HD3 -0.75 0.17 0.08 -0.04 1.68 1.14 1dwmA4 LYS 7 HE2 -0.24 -0.00 0.08 -0.04 2.99 2.78 1dwmA4 LYS 7 HE3 -0.19 -0.00 0.05 -0.04 2.99 2.81 1dwmA4 ASN 8 H -0.38 0.08 0.20 -0.55 8.53 7.88 1dwmA4 ASN 8 HA -0.11 0.25 0.89 -0.75 4.76 5.03 1dwmA4 ASN 8 HB2 0.05 0.02 0.17 -0.04 2.88 3.07 1dwmA4 ASN 8 HB3 -0.00 0.09 0.05 -0.04 2.79 2.88 1dwmA4 ASN 8 HD21 -0.04 0.08 -0.00 -0.04 7.03 7.02 1dwmA4 ASN 8 HD22 -0.07 -0.01 0.03 -0.04 7.74 7.66 1dwmA4 ALA 9 H -0.76 0.09 -0.01 -0.55 8.40 7.18 1dwmA4 ALA 9 HA 0.13 0.13 0.67 -0.75 4.34 4.51 1dwmA4 ALA 9 HB3 -0.05 0.03 -0.06 -0.04 1.41 1.28 1dwmA4 TRP 10 H 0.46 0.83 0.03 -0.55 7.97 8.75 1dwmA4 TRP 10 HA 0.02 0.16 0.88 -0.75 4.62 4.93 1dwmA4 TRP 10 HB2 0.04 0.13 0.17 -0.04 3.23 3.53 1dwmA4 TRP 10 HB3 0.02 -0.11 0.08 -0.04 3.23 3.18 1dwmA4 TRP 10 HD1 0.01 -0.03 -0.09 -0.04 7.22 7.07 1dwmA4 TRP 10 HE1 0.01 0.03 -0.11 -0.04 10.20 10.08 1dwmA4 TRP 10 HE3 0.04 0.49 -0.14 -0.04 7.59 7.94 1dwmA4 TRP 10 HZ2 0.00 0.01 -0.15 -0.04 7.44 7.26 1dwmA4 TRP 10 HZ3 -0.01 -0.06 -0.32 -0.04 7.13 6.69 1dwmA4 TRP 10 HH2 -0.02 0.17 -0.17 -0.04 7.19 7.13 1dwmA4 PRO 11 HB2 0.01 0.07 -0.05 -0.04 2.28 2.28 1dwmA4 PRO 11 HB3 -0.00 0.04 0.05 -0.04 2.02 2.06 1dwmA4 PRO 11 HG2 -0.00 0.00 0.06 -0.04 2.03 2.05 1dwmA4 PRO 11 HG3 -0.03 0.07 0.02 -0.04 2.03 2.05 1dwmA4 PRO 11 HD2 -0.07 0.24 0.20 -0.04 3.68 4.01 1dwmA4 PRO 11 HD3 -0.04 0.09 -0.37 -0.04 3.65 3.28 1dwmA4 PRO 11 HA 0.07 0.07 0.40 -0.51 4.44 4.46 1dwmA4 GLU 12 H 0.09 0.14 -0.22 -0.55 8.60 8.06 1dwmA4 GLU 12 HA 0.05 0.12 0.35 -0.75 4.29 4.06 1dwmA4 GLU 12 HB2 0.07 0.03 0.05 -0.04 2.09 2.21 1dwmA4 GLU 12 HB3 0.06 -0.00 0.06 -0.04 1.99 2.07 1dwmA4 GLU 12 HG2 0.20 -0.00 -0.20 -0.04 2.34 2.29 1dwmA4 GLU 12 HG3 0.14 0.03 -0.10 -0.04 2.34 2.37 1dwmA4 LEU 13 H 0.16 0.33 -0.72 -0.55 8.37 7.60 1dwmA4 LEU 13 HA 0.07 0.05 0.50 -0.75 4.35 4.21 1dwmA4 LEU 13 HB2 0.17 0.32 0.13 -0.04 1.64 2.22 1dwmA4 LEU 13 HB3 0.06 -0.11 0.02 -0.04 1.64 1.57 1dwmA4 LEU 13 HG 0.21 -0.06 -0.05 -0.04 1.64 1.70 1dwmA4 LEU 13 HD13 -0.15 -0.03 0.02 -0.04 0.93 0.73 1dwmA4 LEU 13 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.77 1dwmA4 VAL 14 H 0.08 0.35 -0.28 -0.55 8.24 7.84 1dwmA4 VAL 14 HA 0.05 0.05 0.23 -0.75 4.13 3.71 1dwmA4 VAL 14 HB 0.04 0.06 0.12 -0.04 2.12 2.30 1dwmA4 VAL 14 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.78 1dwmA4 VAL 14 HG23 0.05 -0.04 -0.09 -0.04 0.95 0.83 1dwmA4 GLY 15 H 0.03 0.67 0.36 -0.55 8.43 8.94 1dwmA4 GLY 15 HA2 0.02 0.12 0.72 -0.51 4.01 4.35 1dwmA4 GLY 15 HA3 0.01 -0.06 0.37 -0.51 4.01 3.82 1dwmA4 LYS 16 H 0.03 0.65 -0.11 -0.55 8.42 8.43 1dwmA4 LYS 16 HA 0.02 0.10 0.63 -0.75 4.32 4.31 1dwmA4 LYS 16 HB2 0.03 0.28 0.11 -0.04 1.87 2.24 1dwmA4 LYS 16 HB3 0.01 -0.07 0.02 -0.04 1.79 1.71 1dwmA4 LYS 16 HG2 0.01 -0.16 0.09 -0.04 1.46 1.37 1dwmA4 LYS 16 HG3 0.02 0.07 -0.02 -0.04 1.46 1.48 1dwmA4 LYS 16 HD2 0.03 0.09 -0.04 -0.04 1.69 1.73 1dwmA4 LYS 16 HD3 0.01 -0.09 -0.07 -0.04 1.68 1.50 1dwmA4 LYS 16 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 1dwmA4 LYS 16 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.91 1dwmA4 SER 17 H 0.01 0.12 0.19 -0.55 8.46 8.23 1dwmA4 SER 17 HA 0.02 0.19 0.67 -0.75 4.49 4.62 1dwmA4 SER 17 HB2 0.01 0.09 0.17 -0.04 3.95 4.18 1dwmA4 SER 17 HB3 0.01 0.11 0.18 -0.04 3.93 4.19 1dwmA4 GLY 18 H 0.01 0.82 0.37 -0.55 8.43 9.08 1dwmA4 GLY 18 HA2 0.00 0.10 0.27 -0.51 4.01 3.87 1dwmA4 GLY 18 HA3 0.00 0.07 0.29 -0.51 4.01 3.86 1dwmA4 ASN 19 H -0.00 0.10 -0.32 -0.55 8.53 7.75 1dwmA4 ASN 19 HA -0.02 0.13 0.47 -0.75 4.76 4.59 1dwmA4 ASN 19 HB2 -0.01 -0.03 0.10 -0.04 2.88 2.91 1dwmA4 ASN 19 HB3 -0.01 0.07 -0.06 -0.04 2.79 2.75 1dwmA4 ASN 19 HD21 -0.00 -0.04 0.02 -0.04 7.03 6.97 1dwmA4 ASN 19 HD22 -0.00 0.06 -0.00 -0.04 7.74 7.75 1dwmA4 MET 20 H -0.01 0.07 -0.08 -0.55 8.47 7.90 1dwmA4 MET 20 HA -0.03 0.08 0.40 -0.75 4.52 4.22 1dwmA4 MET 20 HB2 -0.01 -0.06 0.16 -0.04 2.15 2.20 1dwmA4 MET 20 HB3 -0.01 0.06 0.03 -0.04 2.03 2.07 1dwmA4 MET 20 HG2 -0.00 0.04 0.01 -0.04 2.63 2.65 1dwmA4 MET 20 HG3 -0.02 -0.00 0.10 -0.04 2.56 2.60 1dwmA4 MET 20 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.02 1dwmA4 ALA 21 H -0.03 0.47 -0.45 -0.55 8.40 7.84 1dwmA4 ALA 21 HA -0.08 0.06 0.39 -0.75 4.34 3.95 1dwmA4 ALA 21 HB3 -0.03 0.03 -0.02 -0.04 1.41 1.35 1dwmA4 ALA 22 H -0.08 0.59 -0.03 -0.55 8.40 8.33 1dwmA4 ALA 22 HA -0.19 -0.01 0.29 -0.75 4.34 3.68 1dwmA4 ALA 22 HB3 -0.07 0.03 0.06 -0.04 1.41 1.39 1dwmA4 ALA 23 H -0.09 0.49 -0.38 -0.55 8.40 7.87 1dwmA4 ALA 23 HA -0.08 0.05 0.41 -0.75 4.34 3.96 1dwmA4 ALA 23 HB3 -0.05 0.01 0.06 -0.04 1.41 1.39 1dwmA4 THR 24 H -0.14 0.56 -0.17 -0.55 8.28 7.98 1dwmA4 THR 24 HA -0.08 -0.02 0.39 -0.75 4.39 3.93 1dwmA4 THR 24 HB -0.24 0.12 0.19 -0.04 4.32 4.35 1dwmA4 THR 24 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.08 1dwmA4 VAL 25 H -0.50 0.54 -0.25 -0.55 8.24 7.48 1dwmA4 VAL 25 HA -1.53 0.01 0.33 -0.75 4.13 2.18 1dwmA4 VAL 25 HB -0.57 0.05 0.02 -0.04 2.12 1.58 1dwmA4 VAL 25 HG13 -0.88 -0.01 -0.29 -0.04 0.97 -0.25 1dwmA4 VAL 25 HG23 -1.14 0.04 -0.14 -0.04 0.95 -0.34 1dwmA4 GLU 26 H -0.26 0.52 -0.09 -0.55 8.60 8.22 1dwmA4 GLU 26 HA -0.08 0.31 0.34 -0.75 4.29 4.10 1dwmA4 GLU 26 HB2 -0.08 -0.01 0.08 -0.04 2.09 2.05 1dwmA4 GLU 26 HB3 -0.04 0.00 0.10 -0.04 1.99 2.01 1dwmA4 GLU 26 HG2 -0.15 -0.18 0.12 -0.04 2.34 2.09 1dwmA4 GLU 26 HG3 -0.10 0.09 0.07 -0.04 2.34 2.37 1dwmA4 ARG 27 H -0.10 0.40 -0.45 -0.55 8.46 7.76 1dwmA4 ARG 27 HA -0.01 0.07 0.56 -0.75 4.34 4.21 1dwmA4 ARG 27 HB2 -0.04 0.18 0.14 -0.04 1.90 2.15 1dwmA4 ARG 27 HB3 0.00 -0.06 -0.05 -0.04 1.80 1.65 1dwmA4 ARG 27 HG2 -0.00 -0.06 -0.01 -0.04 1.67 1.56 1dwmA4 ARG 27 HG3 -0.02 -0.00 -0.04 -0.04 1.67 1.57 1dwmA4 ARG 27 HD2 -0.02 -0.06 -0.04 -0.04 3.22 3.06 1dwmA4 ARG 27 HD3 -0.04 0.07 -0.09 -0.04 3.22 3.13 1dwmA4 GLU 28 H 0.01 0.68 0.07 -0.55 8.60 8.82 1dwmA4 GLU 28 HA 0.11 -0.01 0.45 -0.75 4.29 4.09 1dwmA4 GLU 28 HB2 0.39 0.21 0.17 -0.04 2.09 2.82 1dwmA4 GLU 28 HB3 0.38 -0.13 0.03 -0.04 1.99 2.23 1dwmA4 GLU 28 HG2 0.14 -0.04 0.06 -0.04 2.34 2.46 1dwmA4 GLU 28 HG3 0.15 0.06 0.11 -0.04 2.34 2.62 1dwmA4 ASN 29 H 0.11 0.55 -0.39 -0.55 8.53 8.24 1dwmA4 ASN 29 HA 0.15 0.11 0.93 -0.75 4.76 5.19 1dwmA4 ASN 29 HB2 0.52 -0.15 -0.14 -0.04 2.88 3.07 1dwmA4 ASN 29 HB3 0.32 0.16 0.09 -0.04 2.79 3.32 1dwmA4 ASN 29 HD21 0.37 0.40 -0.36 -0.04 7.03 7.41 1dwmA4 ASN 29 HD22 0.15 -0.06 -0.40 -0.04 7.74 7.39 1dwmA4 ARG 30 H 0.06 0.20 -0.10 -0.55 8.46 8.07 1dwmA4 ARG 30 HA 0.01 0.34 0.51 -0.75 4.34 4.44 1dwmA4 ARG 30 HB2 0.03 -0.04 0.13 -0.04 1.90 1.97 1dwmA4 ARG 30 HB3 0.02 -0.07 0.10 -0.04 1.80 1.80 1dwmA4 ARG 30 HG2 0.01 0.27 0.18 -0.04 1.67 2.09 1dwmA4 ARG 30 HG3 0.02 -0.08 0.10 -0.04 1.67 1.66 1dwmA4 ARG 30 HD2 0.00 -0.09 0.06 -0.04 3.22 3.16 1dwmA4 ARG 30 HD3 0.00 -0.04 0.11 -0.04 3.22 3.25 1dwmA4 ASN 31 H 0.06 0.05 -0.74 -0.55 8.53 7.36 1dwmA4 ASN 31 HA 0.02 0.09 0.68 -0.75 4.76 4.80 1dwmA4 ASN 31 HB2 0.03 -0.03 0.08 -0.04 2.88 2.91 1dwmA4 ASN 31 HB3 0.05 0.12 -0.04 -0.04 2.79 2.87 1dwmA4 ASN 31 HD21 0.02 0.00 0.04 -0.04 7.03 7.05 1dwmA4 ASN 31 HD22 0.01 -0.06 0.06 -0.04 7.74 7.70 1dwmA4 VAL 32 H 0.04 0.58 -0.19 -0.55 8.24 8.11 1dwmA4 VAL 32 HA 0.01 0.06 0.80 -0.75 4.13 4.25 1dwmA4 VAL 32 HB -0.01 -0.05 -0.04 -0.04 2.12 1.97 1dwmA4 VAL 32 HG13 0.07 -0.07 -0.39 -0.04 0.97 0.54 1dwmA4 VAL 32 HG23 0.08 0.06 -0.26 -0.04 0.95 0.78 1dwmA4 HIS 33 H -0.00 0.41 -0.08 -0.55 8.41 8.19 1dwmA4 HIS 33 HA -0.10 0.12 0.83 -0.75 4.63 4.73 1dwmA4 HIS 33 HB2 -0.07 -0.01 0.06 -0.04 3.26 3.20 1dwmA4 HIS 33 HB3 -0.07 0.02 -0.09 -0.04 3.20 3.01 1dwmA4 HIS 33 HD2 -0.05 0.02 -0.12 -0.04 6.97 6.77 1dwmA4 HIS 33 HE1 -0.11 -0.05 -0.06 -0.04 7.75 7.48 1dwmA4 ALA 34 H -0.19 0.20 0.11 -0.55 8.40 7.96 1dwmA4 ALA 34 HA -0.36 0.12 0.94 -0.75 4.34 4.28 1dwmA4 ALA 34 HB3 -0.24 -0.00 -0.03 -0.04 1.41 1.10 1dwmA4 ILE 35 H -0.18 0.70 0.29 -0.55 8.25 8.51 1dwmA4 ILE 35 HA -0.01 0.13 0.89 -0.75 4.18 4.43 1dwmA4 ILE 35 HB 0.46 -0.06 0.09 -0.04 1.89 2.34 1dwmA4 ILE 35 HG12 0.05 0.04 -0.13 -0.04 1.49 1.41 1dwmA4 ILE 35 HG13 -0.59 0.00 -0.16 -0.04 1.21 0.42 1dwmA4 ILE 35 HG23 0.22 0.02 -0.11 -0.04 0.93 1.03 1dwmA4 ILE 35 HD13 0.04 -0.00 -0.06 -0.04 0.88 0.82 1dwmA4 VAL 36 H 0.03 0.17 0.15 -0.55 8.24 8.04 1dwmA4 VAL 36 HA 0.04 0.11 0.68 -0.75 4.13 4.20 1dwmA4 VAL 36 HB 0.00 0.04 0.06 -0.04 2.12 2.17 1dwmA4 VAL 36 HG13 0.01 -0.01 0.02 -0.04 0.97 0.96 1dwmA4 VAL 36 HG23 0.01 -0.02 -0.09 -0.04 0.95 0.80 1dwmA4 LEU 37 H 0.02 0.77 0.39 -0.55 8.37 9.00 1dwmA4 LEU 37 HA -0.02 0.05 0.60 -0.75 4.35 4.23 1dwmA4 LEU 37 HB2 -0.13 -0.01 -0.04 -0.04 1.64 1.41 1dwmA4 LEU 37 HB3 -0.06 0.10 -0.06 -0.04 1.64 1.58 1dwmA4 LEU 37 HG 0.04 0.06 -0.14 -0.04 1.64 1.57 1dwmA4 LEU 37 HD13 -0.21 -0.03 -0.29 -0.04 0.93 0.36 1dwmA4 LEU 37 HD23 -0.38 0.01 -0.18 -0.04 0.89 0.30 1dwmA4 LYS 38 H -0.04 0.14 0.12 -0.55 8.42 8.09 1dwmA4 LYS 38 HA -0.01 0.05 0.91 -0.75 4.32 4.52 1dwmA4 LYS 38 HB2 -0.01 0.03 0.00 -0.04 1.87 1.85 1dwmA4 LYS 38 HB3 -0.00 -0.01 -0.05 -0.04 1.79 1.68 1dwmA4 LYS 38 HG2 -0.01 0.02 -0.05 -0.04 1.46 1.38 1dwmA4 LYS 38 HG3 -0.03 -0.10 0.06 -0.04 1.46 1.36 1dwmA4 LYS 38 HD2 -0.04 -0.10 -0.26 -0.04 1.69 1.26 1dwmA4 LYS 38 HD3 -0.02 0.24 -0.51 -0.04 1.68 1.35 1dwmA4 LYS 38 HE2 -0.02 0.06 -0.06 -0.04 2.99 2.93 1dwmA4 LYS 38 HE3 -0.01 -0.06 -0.06 -0.04 2.99 2.82 1dwmA4 GLU 39 H -0.01 0.53 0.30 -0.55 8.60 8.87 1dwmA4 GLU 39 HA -0.04 -0.03 0.38 -0.75 4.29 3.84 1dwmA4 GLU 39 HB2 -0.01 -0.00 0.13 -0.04 2.09 2.16 1dwmA4 GLU 39 HB3 -0.01 -0.02 0.15 -0.04 1.99 2.07 1dwmA4 GLU 39 HG2 -0.02 0.02 -0.06 -0.04 2.34 2.24 1dwmA4 GLU 39 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.30 1dwmA4 GLY 40 H -0.07 0.11 0.20 -0.55 8.43 8.13 1dwmA4 GLY 40 HA2 -0.04 0.15 0.80 -0.51 4.01 4.40 1dwmA4 GLY 40 HA3 -0.05 -0.00 0.37 -0.51 4.01 3.81 1dwmA4 SER 41 H -0.11 0.33 0.02 -0.55 8.46 8.16 1dwmA4 SER 41 HA -0.10 0.08 0.39 -0.75 4.49 4.10 1dwmA4 SER 41 HB2 -0.11 -0.03 0.08 -0.04 3.95 3.85 1dwmA4 SER 41 HB3 -0.21 0.01 -0.08 -0.04 3.93 3.61 1dwmA4 ALA 42 H -0.18 0.13 0.08 -0.55 8.40 7.89 1dwmA4 ALA 42 HA -0.16 0.14 0.65 -0.75 4.34 4.22 1dwmA4 ALA 42 HB3 -0.09 0.01 0.10 -0.04 1.41 1.39 1dwmA4 MET 43 H -0.27 0.30 0.02 -0.55 8.47 7.97 1dwmA4 MET 43 HA -1.27 0.14 0.88 -0.75 4.52 3.53 1dwmA4 MET 43 HB2 -0.84 0.09 -0.05 -0.04 2.15 1.32 1dwmA4 MET 43 HB3 -1.41 -0.02 -0.16 -0.04 2.03 0.40 1dwmA4 MET 43 HG2 -0.34 0.12 -0.16 -0.04 2.63 2.21 1dwmA4 MET 43 HG3 -0.23 0.01 0.06 -0.04 2.56 2.36 1dwmA4 MET 43 HE3 -0.22 -0.07 -0.20 -0.04 2.10 1.57 1dwmA4 THR 44 H 0.32 0.15 -0.01 -0.55 8.28 8.20 1dwmA4 THR 44 HA 0.11 0.02 0.40 -0.75 4.39 4.17 1dwmA4 THR 44 HB 0.18 -0.09 0.01 -0.04 4.32 4.37 1dwmA4 THR 44 HG23 0.12 0.01 0.01 -0.04 1.22 1.31 1dwmA4 LYS 45 H 0.11 0.05 0.20 -0.55 8.42 8.23 1dwmA4 LYS 45 HA 0.17 0.18 0.61 -0.75 4.32 4.52 1dwmA4 LYS 45 HB2 0.08 -0.07 0.15 -0.04 1.87 1.98 1dwmA4 LYS 45 HB3 0.09 0.01 0.01 -0.04 1.79 1.86 1dwmA4 LYS 45 HG2 0.09 0.07 0.03 -0.04 1.46 1.61 1dwmA4 LYS 45 HG3 0.06 -0.01 0.05 -0.04 1.46 1.51 1dwmA4 LYS 45 HD2 0.06 -0.00 0.02 -0.04 1.69 1.73 1dwmA4 LYS 45 HD3 0.06 0.01 0.02 -0.04 1.68 1.72 1dwmA4 LYS 45 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 1dwmA4 LYS 45 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 1dwmA4 ASP 46 H 0.12 -0.11 -0.07 -0.55 8.40 7.78 1dwmA4 ASP 46 HA 0.10 0.01 0.32 -0.75 4.63 4.31 1dwmA4 ASP 46 HB2 0.08 -0.05 -0.03 -0.04 2.71 2.67 1dwmA4 ASP 46 HB3 0.06 0.11 -0.03 -0.04 2.70 2.80 1dwmA4 PHE 47 H 0.18 0.06 0.16 -0.55 8.34 8.19 1dwmA4 PHE 47 HA -0.03 0.20 0.84 -0.75 4.62 4.87 1dwmA4 PHE 47 HB2 0.01 0.05 0.06 -0.04 3.15 3.23 1dwmA4 PHE 47 HB3 -0.00 -0.07 0.15 -0.04 3.06 3.09 1dwmA4 PHE 47 HD2 -0.01 0.01 -0.07 -0.04 7.28 7.17 1dwmA4 PHE 47 HE2 -0.00 0.03 -0.06 -0.04 7.38 7.31 1dwmA4 PHE 47 HZ -0.01 -0.03 -0.07 -0.04 7.32 7.17 1dwmA4 ARG 48 H -0.72 0.40 0.03 -0.55 8.46 7.61 1dwmA4 ARG 48 HA -0.36 0.00 0.72 -0.75 4.34 3.95 1dwmA4 ARG 48 HB2 -0.34 0.23 -0.06 -0.04 1.90 1.69 1dwmA4 ARG 48 HB3 -0.27 -0.15 -0.03 -0.04 1.80 1.31 1dwmA4 ARG 48 HG2 -0.12 -0.06 0.03 -0.04 1.67 1.48 1dwmA4 ARG 48 HG3 -0.11 0.13 -0.29 -0.04 1.67 1.37 1dwmA4 ARG 48 HD2 -0.06 -0.03 -0.09 -0.04 3.22 3.00 1dwmA4 ARG 48 HD3 -0.13 -0.01 -0.16 -0.04 3.22 2.88 1dwmA4 CYS 49 H -0.41 0.16 0.07 -0.55 8.50 7.76 1dwmA4 CYS 49 HA -0.31 0.10 0.38 -0.75 4.58 4.00 1dwmA4 CYS 49 HB2 0.01 -0.01 0.07 -0.04 2.97 3.00 1dwmA4 CYS 49 HB3 -0.04 -0.01 0.08 -0.04 2.97 2.96 1dwmA4 ASP 50 H -0.14 0.02 -0.16 -0.55 8.40 7.57 1dwmA4 ASP 50 HA -0.03 0.20 0.62 -0.75 4.63 4.67 1dwmA4 ASP 50 HB2 -0.01 0.01 0.15 -0.04 2.71 2.81 1dwmA4 ASP 50 HB3 -0.03 0.06 0.11 -0.04 2.70 2.79 1dwmA4 ARG 51 H -0.25 0.41 -0.80 -0.55 8.46 7.28 1dwmA4 ARG 51 HA -0.31 0.38 1.00 -0.75 4.34 4.66 1dwmA4 ARG 51 HB2 -0.24 -0.08 -0.16 -0.04 1.90 1.38 1dwmA4 ARG 51 HB3 -0.48 0.21 0.07 -0.04 1.80 1.56 1dwmA4 ARG 51 HG2 -1.09 -0.08 -0.22 -0.04 1.67 0.24 1dwmA4 ARG 51 HG3 -0.48 0.01 -0.02 -0.04 1.67 1.15 1dwmA4 ARG 51 HD2 -0.98 -0.04 -0.07 -0.04 3.22 2.08 1dwmA4 ARG 51 HD3 -0.39 -0.02 -0.08 -0.04 3.22 2.68 1dwmA4 VAL 52 H -0.47 0.54 0.27 -0.55 8.24 8.03 1dwmA4 VAL 52 HA -0.27 0.09 0.86 -0.75 4.13 4.04 1dwmA4 VAL 52 HB -0.22 -0.10 -0.15 -0.04 2.12 1.60 1dwmA4 VAL 52 HG13 0.03 0.03 -0.54 -0.04 0.97 0.44 1dwmA4 VAL 52 HG23 0.03 0.04 -0.49 -0.04 0.95 0.49 1dwmA4 TRP 53 H -0.16 0.24 0.10 -0.55 7.97 7.61 1dwmA4 TRP 53 HA -0.09 0.13 0.61 -0.75 4.62 4.52 1dwmA4 TRP 53 HB2 -0.09 0.04 0.12 -0.04 3.23 3.26 1dwmA4 TRP 53 HB3 -0.04 -0.02 -0.10 -0.04 3.23 3.03 1dwmA4 TRP 53 HD1 -0.06 0.05 -0.01 -0.04 7.22 7.16 1dwmA4 TRP 53 HE1 -0.03 0.46 -0.06 -0.04 10.20 10.53 1dwmA4 TRP 53 HE3 -0.07 0.08 0.02 -0.04 7.59 7.58 1dwmA4 TRP 53 HZ2 -0.02 -0.15 0.05 -0.04 7.44 7.27 1dwmA4 TRP 53 HZ3 -0.04 -0.01 -0.05 -0.04 7.13 6.99 1dwmA4 TRP 53 HH2 -0.01 -0.01 0.01 -0.04 7.19 7.14 1dwmA4 VAL 54 H 0.24 0.60 0.24 -0.55 8.24 8.77 1dwmA4 VAL 54 HA 0.10 0.15 0.82 -0.75 4.13 4.44 1dwmA4 VAL 54 HB 0.04 0.06 -0.02 -0.04 2.12 2.16 1dwmA4 VAL 54 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.83 1dwmA4 VAL 54 HG23 -0.03 0.02 -0.32 -0.04 0.95 0.57 1dwmA4 ILE 55 H 0.10 0.22 -0.07 -0.55 8.25 7.95 1dwmA4 ILE 55 HA 0.00 0.36 0.66 -0.75 4.18 4.44 1dwmA4 ILE 55 HB 0.05 -0.18 0.13 -0.04 1.89 1.85 1dwmA4 ILE 55 HG12 0.12 0.06 -0.11 -0.04 1.49 1.52 1dwmA4 ILE 55 HG13 0.06 0.02 -0.06 -0.04 1.21 1.19 1dwmA4 ILE 55 HG23 -0.01 0.01 -0.09 -0.04 0.93 0.80 1dwmA4 ILE 55 HD13 -0.02 -0.01 -0.26 -0.04 0.88 0.55 1dwmA4 VAL 56 H 0.00 0.52 0.50 -0.55 8.24 8.72 1dwmA4 VAL 56 HA 0.02 0.30 1.09 -0.75 4.13 4.78 1dwmA4 VAL 56 HB 0.02 -0.23 -0.30 -0.04 2.12 1.57 1dwmA4 VAL 56 HG13 0.02 0.02 -0.51 -0.04 0.97 0.45 1dwmA4 VAL 56 HG23 0.01 0.07 -0.32 -0.04 0.95 0.67 1dwmA4 ASN 57 H 0.03 0.44 0.33 -0.55 8.53 8.78 1dwmA4 ASN 57 HA 0.02 0.20 0.75 -0.75 4.76 4.98 1dwmA4 ASN 57 HB2 0.02 -0.06 0.26 -0.04 2.88 3.06 1dwmA4 ASN 57 HB3 0.01 0.14 0.13 -0.04 2.79 3.02 1dwmA4 ASN 57 HD21 -0.05 0.11 0.03 -0.04 7.03 7.08 1dwmA4 ASN 57 HD22 -0.05 0.06 -0.00 -0.04 7.74 7.71 1dwmA4 ASP 58 H 0.08 0.22 0.20 -0.55 8.40 8.35 1dwmA4 ASP 58 HA 0.04 0.15 0.45 -0.75 4.63 4.51 1dwmA4 ASP 58 HB2 0.13 -0.02 0.17 -0.04 2.71 2.95 1dwmA4 ASP 58 HB3 0.11 0.06 0.01 -0.04 2.70 2.84 1dwmA4 HIS 59 H 0.23 -0.06 -0.39 -0.55 8.41 7.66 1dwmA4 HIS 59 HA -0.00 0.25 0.70 -0.75 4.63 4.82 1dwmA4 HIS 59 HB2 0.00 -0.07 0.01 -0.04 3.26 3.16 1dwmA4 HIS 59 HB3 -0.00 0.06 0.10 -0.04 3.20 3.32 1dwmA4 HIS 59 HD2 -0.00 0.03 0.01 -0.04 6.97 6.96 1dwmA4 HIS 59 HE1 -0.00 0.02 -0.04 -0.04 7.75 7.69 1dwmA4 GLY 60 H 0.07 0.41 -0.34 -0.55 8.43 8.02 1dwmA4 GLY 60 HA2 0.03 0.14 0.55 -0.51 4.01 4.22 1dwmA4 GLY 60 HA3 0.03 0.08 0.22 -0.51 4.01 3.83 1dwmA4 VAL 61 H 0.05 -0.08 -0.04 -0.55 8.24 7.62 1dwmA4 VAL 61 HA 0.03 0.19 0.80 -0.75 4.13 4.39 1dwmA4 VAL 61 HB 0.01 -0.13 0.00 -0.04 2.12 1.97 1dwmA4 VAL 61 HG13 0.01 0.07 -0.21 -0.04 0.97 0.80 1dwmA4 VAL 61 HG23 0.04 -0.01 -0.19 -0.04 0.95 0.76 1dwmA4 VAL 62 H 0.02 0.86 0.22 -0.55 8.24 8.79 1dwmA4 VAL 62 HA 0.03 0.20 0.62 -0.75 4.13 4.22 1dwmA4 VAL 62 HB 0.03 0.07 0.16 -0.04 2.12 2.34 1dwmA4 VAL 62 HG13 0.06 -0.03 -0.13 -0.04 0.97 0.84 1dwmA4 VAL 62 HG23 0.02 -0.05 -0.28 -0.04 0.95 0.60 1dwmA4 THR 63 H 0.03 0.41 0.41 -0.55 8.28 8.58 1dwmA4 THR 63 HA 0.02 0.13 0.70 -0.75 4.39 4.48 1dwmA4 THR 63 HB 0.01 0.01 0.03 -0.04 4.32 4.33 1dwmA4 THR 63 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 1dwmA4 SER 64 H 0.05 0.26 0.13 -0.55 8.46 8.35 1dwmA4 SER 64 HA 0.05 0.19 0.84 -0.75 4.49 4.82 1dwmA4 SER 64 HB2 0.06 -0.05 -0.01 -0.04 3.95 3.91 1dwmA4 SER 64 HB3 0.11 -0.04 -0.05 -0.04 3.93 3.91 1dwmA4 VAL 65 H 0.06 0.12 0.08 -0.55 8.24 7.96 1dwmA4 VAL 65 HA 0.11 0.14 0.36 -0.75 4.13 3.99 1dwmA4 VAL 65 HB -0.12 -0.00 0.07 -0.04 2.12 2.03 1dwmA4 VAL 65 HG13 0.05 0.02 -0.35 -0.04 0.97 0.64 1dwmA4 VAL 65 HG23 -0.01 0.01 0.04 -0.04 0.95 0.95 1dwmA4 PRO 66 HB2 0.18 -0.05 0.06 -0.04 2.28 2.43 1dwmA4 PRO 66 HB3 0.07 0.03 -0.08 -0.04 2.02 2.00 1dwmA4 PRO 66 HG2 0.10 -0.03 0.04 -0.04 2.03 2.10 1dwmA4 PRO 66 HG3 0.09 0.02 0.02 -0.04 2.03 2.11 1dwmA4 PRO 66 HD2 0.22 0.31 0.15 -0.04 3.68 4.32 1dwmA4 PRO 66 HD3 0.13 0.35 0.27 -0.04 3.65 4.36 1dwmA4 PRO 66 HA 0.25 0.28 0.47 -0.51 4.44 4.93 1dwmA4 HIS 67 H 0.28 0.31 0.28 -0.55 8.41 8.74 1dwmA4 HIS 67 HA 0.33 0.02 0.77 -0.75 4.63 4.99 1dwmA4 HIS 67 HB2 0.08 0.24 0.17 -0.04 3.26 3.72 1dwmA4 HIS 67 HB3 0.10 -0.19 -0.07 -0.04 3.20 2.99 1dwmA4 HIS 67 HD2 0.09 0.02 -0.04 -0.04 6.97 7.00 1dwmA4 HIS 67 HE1 0.12 -0.10 0.04 -0.04 7.75 7.77 1dwmA4 ILE 68 H 0.24 0.38 0.09 -0.55 8.25 8.41 1dwmA4 ILE 68 HA -0.04 0.05 0.38 -0.75 4.18 3.82 1dwmA4 ILE 68 HB 0.10 -0.02 0.30 -0.04 1.89 2.23 1dwmA4 ILE 68 HG12 -0.05 0.08 0.19 -0.04 1.49 1.67 1dwmA4 ILE 68 HG13 0.17 -0.05 0.01 -0.04 1.21 1.30 1dwmA4 ILE 68 HG23 -0.05 -0.02 -0.15 -0.04 0.93 0.67 1dwmA4 ILE 68 HD13 0.11 0.03 0.04 -0.04 0.88 1.02 1dwmA4 THR 69 H -0.33 0.50 0.50 -0.55 8.28 8.40 1dwmA4 THR 69 HA -0.24 -0.04 0.46 -0.75 4.39 3.82 1dwmA4 THR 69 HB -0.27 -0.07 0.08 -0.04 4.32 4.03 1dwmA4 THR 69 HG23 0.09 0.02 0.07 -0.04 1.22 1.36