============================================================================= 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 0.795 -6.317 -9.204 -99.200 -91.000 TRP6 10 1.020 1.628 -4.359 -8.186 -99.200 -91.000 HIS 33 0.900 -1.567 2.027 0.785 -99.200 -91.000 PHE 47 1.000 5.711 6.901 -8.892 -99.200 -91.000 TRP 53 1.040 -4.683 6.326 -6.445 -99.200 -91.000 TRP6 53 1.020 -5.370 6.384 -4.195 -99.200 -91.000 HIS 59 0.900 -21.784 -5.525 -11.301 -99.200 -91.000 HIS 67 0.900 -1.513 2.692 -12.690 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dwmA19 SER 1 H -0.05 0.00 0.02 -0.55 8.46 7.88 1dwmA19 SER 1 HA 0.01 -0.06 0.13 -0.75 4.49 3.82 1dwmA19 SER 1 HB2 0.04 -0.01 0.06 -0.04 3.95 4.00 1dwmA19 SER 1 HB3 0.01 -0.01 0.06 -0.04 3.93 3.94 1dwmA19 ARG 2 H -0.01 0.16 -0.07 -0.55 8.46 7.98 1dwmA19 ARG 2 HA 0.06 0.05 0.29 -0.75 4.34 3.98 1dwmA19 ARG 2 HB2 -0.02 0.00 0.12 -0.04 1.90 1.96 1dwmA19 ARG 2 HB3 -0.16 0.16 0.12 -0.04 1.80 1.88 1dwmA19 ARG 2 HG2 -0.08 -0.01 -0.16 -0.04 1.67 1.37 1dwmA19 ARG 2 HG3 -0.03 -0.01 0.13 -0.04 1.67 1.72 1dwmA19 ARG 2 HD2 -0.06 0.02 0.00 -0.04 3.22 3.14 1dwmA19 ARG 2 HD3 -0.04 -0.02 0.01 -0.04 3.22 3.13 1dwmA19 ARG 3 H 0.10 0.15 -0.10 -0.55 8.46 8.06 1dwmA19 ARG 3 HA 0.03 0.16 0.61 -0.75 4.34 4.38 1dwmA19 ARG 3 HB2 0.02 0.04 -0.18 -0.04 1.90 1.73 1dwmA19 ARG 3 HB3 0.03 -0.03 0.13 -0.04 1.80 1.89 1dwmA19 ARG 3 HG2 0.02 -0.02 0.03 -0.04 1.67 1.66 1dwmA19 ARG 3 HG3 0.02 0.04 -0.06 -0.04 1.67 1.63 1dwmA19 ARG 3 HD2 0.01 0.04 0.03 -0.04 3.22 3.26 1dwmA19 ARG 3 HD3 0.01 -0.02 0.00 -0.04 3.22 3.16 1dwmA19 CYS 4 H 0.05 0.25 0.03 -0.55 8.50 8.28 1dwmA19 CYS 4 HA 0.03 0.18 0.86 -0.75 4.58 4.90 1dwmA19 CYS 4 HB2 0.04 0.20 -0.06 -0.04 2.97 3.11 1dwmA19 CYS 4 HB3 0.05 -0.08 -0.10 -0.04 2.97 2.80 1dwmA19 PRO 5 HB2 0.03 0.01 0.01 -0.04 2.28 2.29 1dwmA19 PRO 5 HB3 0.02 0.00 0.10 -0.04 2.02 2.10 1dwmA19 PRO 5 HG2 0.03 0.03 0.03 -0.04 2.03 2.08 1dwmA19 PRO 5 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 1dwmA19 PRO 5 HD2 0.03 0.11 0.19 -0.04 3.68 3.97 1dwmA19 PRO 5 HD3 0.02 0.12 0.15 -0.04 3.65 3.90 1dwmA19 PRO 5 HA 0.02 0.04 0.48 -0.51 4.44 4.48 1dwmA19 GLY 6 H 0.03 0.01 0.15 -0.55 8.43 8.08 1dwmA19 GLY 6 HA2 0.11 0.10 0.52 -0.51 4.01 4.24 1dwmA19 GLY 6 HA3 0.06 0.02 0.39 -0.51 4.01 3.98 1dwmA19 LYS 7 H 0.11 0.11 0.05 -0.55 8.42 8.13 1dwmA19 LYS 7 HA -0.25 0.06 0.45 -0.75 4.32 3.82 1dwmA19 LYS 7 HB2 -0.29 0.01 0.08 -0.04 1.87 1.64 1dwmA19 LYS 7 HB3 -0.90 0.04 -0.01 -0.04 1.79 0.87 1dwmA19 LYS 7 HG2 -1.52 -0.21 -0.09 -0.04 1.46 -0.40 1dwmA19 LYS 7 HG3 -0.54 -0.04 0.15 -0.04 1.46 0.99 1dwmA19 LYS 7 HD2 -1.01 -0.03 -0.04 -0.04 1.69 0.58 1dwmA19 LYS 7 HD3 -0.72 0.28 0.11 -0.04 1.68 1.30 1dwmA19 LYS 7 HE2 -0.24 -0.01 0.04 -0.04 2.99 2.73 1dwmA19 LYS 7 HE3 -0.17 -0.01 0.02 -0.04 2.99 2.80 1dwmA19 ASN 8 H -0.39 0.08 0.18 -0.55 8.53 7.86 1dwmA19 ASN 8 HA -0.06 0.27 0.85 -0.75 4.76 5.07 1dwmA19 ASN 8 HB2 -0.05 0.05 0.04 -0.04 2.88 2.88 1dwmA19 ASN 8 HB3 -0.03 -0.02 0.03 -0.04 2.79 2.73 1dwmA19 ASN 8 HD21 0.07 0.12 -0.07 -0.04 7.03 7.10 1dwmA19 ASN 8 HD22 0.22 -0.07 0.00 -0.04 7.74 7.85 1dwmA19 ALA 9 H -0.75 0.09 0.03 -0.55 8.40 7.23 1dwmA19 ALA 9 HA 0.17 0.10 0.62 -0.75 4.34 4.48 1dwmA19 ALA 9 HB3 -0.01 0.03 -0.06 -0.04 1.41 1.33 1dwmA19 TRP 10 H 0.53 0.63 -0.10 -0.55 7.97 8.48 1dwmA19 TRP 10 HA 0.03 0.17 0.88 -0.75 4.62 4.95 1dwmA19 TRP 10 HB2 0.03 0.16 0.15 -0.04 3.23 3.53 1dwmA19 TRP 10 HB3 0.02 -0.10 0.07 -0.04 3.23 3.18 1dwmA19 TRP 10 HD1 0.01 -0.03 -0.09 -0.04 7.22 7.08 1dwmA19 TRP 10 HE1 0.01 0.02 -0.09 -0.04 10.20 10.10 1dwmA19 TRP 10 HE3 0.04 0.52 -0.01 -0.04 7.59 8.10 1dwmA19 TRP 10 HZ2 0.00 -0.02 -0.07 -0.04 7.44 7.31 1dwmA19 TRP 10 HZ3 -0.01 -0.01 -0.34 -0.04 7.13 6.73 1dwmA19 TRP 10 HH2 -0.01 0.22 -0.15 -0.04 7.19 7.21 1dwmA19 PRO 11 HB2 0.02 0.08 -0.06 -0.04 2.28 2.28 1dwmA19 PRO 11 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 1dwmA19 PRO 11 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 1dwmA19 PRO 11 HG3 -0.02 0.08 0.01 -0.04 2.03 2.05 1dwmA19 PRO 11 HD2 -0.05 0.27 0.12 -0.04 3.68 3.97 1dwmA19 PRO 11 HD3 -0.02 0.08 -0.37 -0.04 3.65 3.31 1dwmA19 PRO 11 HA 0.08 0.06 0.37 -0.51 4.44 4.44 1dwmA19 GLU 12 H 0.09 0.13 -0.27 -0.55 8.60 8.01 1dwmA19 GLU 12 HA 0.06 0.12 0.33 -0.75 4.29 4.05 1dwmA19 GLU 12 HB2 0.07 0.03 0.05 -0.04 2.09 2.20 1dwmA19 GLU 12 HB3 0.06 -0.01 0.05 -0.04 1.99 2.06 1dwmA19 GLU 12 HG2 0.19 0.01 -0.23 -0.04 2.34 2.27 1dwmA19 GLU 12 HG3 0.13 0.02 -0.11 -0.04 2.34 2.34 1dwmA19 LEU 13 H 0.16 0.38 -0.69 -0.55 8.37 7.67 1dwmA19 LEU 13 HA 0.07 0.05 0.49 -0.75 4.35 4.21 1dwmA19 LEU 13 HB2 0.16 0.33 0.13 -0.04 1.64 2.22 1dwmA19 LEU 13 HB3 0.06 -0.11 0.01 -0.04 1.64 1.56 1dwmA19 LEU 13 HG 0.22 -0.06 -0.04 -0.04 1.64 1.71 1dwmA19 LEU 13 HD13 -0.15 -0.02 -0.01 -0.04 0.93 0.71 1dwmA19 LEU 13 HD23 0.01 0.00 -0.04 -0.04 0.89 0.82 1dwmA19 VAL 14 H 0.08 0.35 -0.26 -0.55 8.24 7.86 1dwmA19 VAL 14 HA 0.05 0.05 0.26 -0.75 4.13 3.73 1dwmA19 VAL 14 HB 0.04 0.05 0.13 -0.04 2.12 2.30 1dwmA19 VAL 14 HG13 0.03 -0.02 -0.19 -0.04 0.97 0.75 1dwmA19 VAL 14 HG23 0.07 -0.04 -0.14 -0.04 0.95 0.79 1dwmA19 GLY 15 H 0.04 0.50 0.38 -0.55 8.43 8.80 1dwmA19 GLY 15 HA2 0.03 0.16 0.82 -0.51 4.01 4.51 1dwmA19 GLY 15 HA3 0.03 -0.07 0.34 -0.51 4.01 3.81 1dwmA19 LYS 16 H 0.03 0.58 0.11 -0.55 8.42 8.59 1dwmA19 LYS 16 HA 0.02 0.17 0.87 -0.75 4.32 4.62 1dwmA19 LYS 16 HB2 0.01 -0.17 0.16 -0.04 1.87 1.84 1dwmA19 LYS 16 HB3 0.03 0.10 -0.03 -0.04 1.79 1.85 1dwmA19 LYS 16 HG2 0.03 0.10 0.12 -0.04 1.46 1.67 1dwmA19 LYS 16 HG3 0.02 -0.04 -0.12 -0.04 1.46 1.27 1dwmA19 LYS 16 HD2 -0.01 -0.07 -0.23 -0.04 1.69 1.34 1dwmA19 LYS 16 HD3 0.00 -0.15 -0.08 -0.04 1.68 1.41 1dwmA19 LYS 16 HE2 0.03 0.11 -0.06 -0.04 2.99 3.03 1dwmA19 LYS 16 HE3 0.01 0.04 -0.18 -0.04 2.99 2.81 1dwmA19 SER 17 H 0.01 0.14 0.18 -0.55 8.46 8.24 1dwmA19 SER 17 HA 0.02 0.17 0.57 -0.75 4.49 4.49 1dwmA19 SER 17 HB2 0.01 0.10 0.17 -0.04 3.95 4.18 1dwmA19 SER 17 HB3 0.01 0.10 0.19 -0.04 3.93 4.19 1dwmA19 GLY 18 H 0.01 0.71 0.36 -0.55 8.43 8.97 1dwmA19 GLY 18 HA2 0.00 0.12 0.27 -0.51 4.01 3.89 1dwmA19 GLY 18 HA3 -0.00 0.09 0.35 -0.51 4.01 3.93 1dwmA19 ASN 19 H -0.01 0.09 -0.24 -0.55 8.53 7.82 1dwmA19 ASN 19 HA -0.02 0.16 0.50 -0.75 4.76 4.64 1dwmA19 ASN 19 HB2 -0.01 0.03 0.10 -0.04 2.88 2.97 1dwmA19 ASN 19 HB3 -0.01 -0.03 0.07 -0.04 2.79 2.77 1dwmA19 ASN 19 HD21 -0.01 -0.00 0.02 -0.04 7.03 7.00 1dwmA19 ASN 19 HD22 -0.01 0.04 0.00 -0.04 7.74 7.73 1dwmA19 MET 20 H -0.01 0.06 -0.09 -0.55 8.47 7.88 1dwmA19 MET 20 HA -0.03 0.09 0.38 -0.75 4.52 4.21 1dwmA19 MET 20 HB2 -0.01 -0.09 0.15 -0.04 2.15 2.16 1dwmA19 MET 20 HB3 -0.01 0.08 -0.04 -0.04 2.03 2.02 1dwmA19 MET 20 HG2 -0.01 -0.01 0.04 -0.04 2.63 2.61 1dwmA19 MET 20 HG3 -0.00 0.02 0.04 -0.04 2.56 2.58 1dwmA19 MET 20 HE3 -0.02 0.00 -0.01 -0.04 2.10 2.03 1dwmA19 ALA 21 H -0.03 0.37 -0.50 -0.55 8.40 7.69 1dwmA19 ALA 21 HA -0.07 0.06 0.40 -0.75 4.34 3.97 1dwmA19 ALA 21 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 1dwmA19 ALA 22 H -0.08 0.57 -0.04 -0.55 8.40 8.31 1dwmA19 ALA 22 HA -0.20 -0.02 0.30 -0.75 4.34 3.67 1dwmA19 ALA 22 HB3 -0.08 0.04 0.12 -0.04 1.41 1.44 1dwmA19 ALA 23 H -0.09 0.47 -0.49 -0.55 8.40 7.75 1dwmA19 ALA 23 HA -0.09 0.03 0.36 -0.75 4.34 3.89 1dwmA19 ALA 23 HB3 -0.05 0.03 0.05 -0.04 1.41 1.40 1dwmA19 THR 24 H -0.14 0.52 -0.16 -0.55 8.28 7.96 1dwmA19 THR 24 HA -0.08 -0.02 0.40 -0.75 4.39 3.93 1dwmA19 THR 24 HB -0.26 0.08 0.14 -0.04 4.32 4.24 1dwmA19 THR 24 HG23 0.05 -0.03 -0.04 -0.04 1.22 1.16 1dwmA19 VAL 25 H -0.51 0.53 -0.24 -0.55 8.24 7.47 1dwmA19 VAL 25 HA -1.58 -0.01 0.34 -0.75 4.13 2.13 1dwmA19 VAL 25 HB -0.55 0.04 0.05 -0.04 2.12 1.62 1dwmA19 VAL 25 HG13 -0.88 -0.01 -0.31 -0.04 0.97 -0.27 1dwmA19 VAL 25 HG23 -1.10 0.04 -0.15 -0.04 0.95 -0.30 1dwmA19 GLU 26 H -0.27 0.62 0.01 -0.55 8.60 8.42 1dwmA19 GLU 26 HA -0.09 0.31 0.28 -0.75 4.29 4.04 1dwmA19 GLU 26 HB2 -0.09 0.02 0.09 -0.04 2.09 2.07 1dwmA19 GLU 26 HB3 -0.05 -0.03 0.06 -0.04 1.99 1.94 1dwmA19 GLU 26 HG2 -0.03 0.08 0.18 -0.04 2.34 2.53 1dwmA19 GLU 26 HG3 -0.13 -0.13 0.10 -0.04 2.34 2.13 1dwmA19 ARG 27 H -0.12 0.31 -0.74 -0.55 8.46 7.36 1dwmA19 ARG 27 HA -0.01 0.04 0.54 -0.75 4.34 4.15 1dwmA19 ARG 27 HB2 -0.04 0.08 0.06 -0.04 1.90 1.96 1dwmA19 ARG 27 HB3 -0.03 -0.04 0.18 -0.04 1.80 1.87 1dwmA19 ARG 27 HG2 0.01 -0.06 -0.07 -0.04 1.67 1.51 1dwmA19 ARG 27 HG3 0.01 -0.01 -0.10 -0.04 1.67 1.53 1dwmA19 ARG 27 HD2 0.00 -0.05 -0.03 -0.04 3.22 3.10 1dwmA19 ARG 27 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.17 1dwmA19 GLU 28 H 0.02 0.75 0.15 -0.55 8.60 8.97 1dwmA19 GLU 28 HA 0.11 -0.01 0.46 -0.75 4.29 4.09 1dwmA19 GLU 28 HB2 0.42 0.21 0.19 -0.04 2.09 2.87 1dwmA19 GLU 28 HB3 0.36 -0.14 0.05 -0.04 1.99 2.22 1dwmA19 GLU 28 HG2 0.14 -0.04 0.08 -0.04 2.34 2.48 1dwmA19 GLU 28 HG3 0.15 0.04 0.10 -0.04 2.34 2.59 1dwmA19 ASN 29 H 0.10 0.71 -0.34 -0.55 8.53 8.46 1dwmA19 ASN 29 HA 0.14 0.04 0.87 -0.75 4.76 5.06 1dwmA19 ASN 29 HB2 0.49 -0.23 -0.00 -0.04 2.88 3.09 1dwmA19 ASN 29 HB3 0.31 0.13 0.10 -0.04 2.79 3.29 1dwmA19 ASN 29 HD21 0.36 0.31 -0.08 -0.04 7.03 7.58 1dwmA19 ASN 29 HD22 0.14 0.18 -0.08 -0.04 7.74 7.94 1dwmA19 ARG 30 H 0.05 0.19 -0.11 -0.55 8.46 8.03 1dwmA19 ARG 30 HA 0.01 0.35 0.50 -0.75 4.34 4.45 1dwmA19 ARG 30 HB2 0.02 -0.08 0.10 -0.04 1.90 1.90 1dwmA19 ARG 30 HB3 0.01 -0.06 0.09 -0.04 1.80 1.79 1dwmA19 ARG 30 HG2 0.00 -0.10 0.11 -0.04 1.67 1.64 1dwmA19 ARG 30 HG3 0.01 0.37 0.19 -0.04 1.67 2.20 1dwmA19 ARG 30 HD2 0.02 0.19 0.10 -0.04 3.22 3.49 1dwmA19 ARG 30 HD3 0.02 -0.08 0.05 -0.04 3.22 3.17 1dwmA19 ASN 31 H 0.05 -0.02 -0.73 -0.55 8.53 7.28 1dwmA19 ASN 31 HA 0.01 0.10 0.60 -0.75 4.76 4.72 1dwmA19 ASN 31 HB2 0.03 -0.09 -0.03 -0.04 2.88 2.75 1dwmA19 ASN 31 HB3 0.04 0.14 -0.10 -0.04 2.79 2.83 1dwmA19 ASN 31 HD21 0.01 -0.00 0.03 -0.04 7.03 7.03 1dwmA19 ASN 31 HD22 0.00 -0.05 0.05 -0.04 7.74 7.71 1dwmA19 VAL 32 H 0.03 0.53 -0.24 -0.55 8.24 8.00 1dwmA19 VAL 32 HA 0.02 0.13 0.87 -0.75 4.13 4.39 1dwmA19 VAL 32 HB -0.00 -0.06 -0.16 -0.04 2.12 1.85 1dwmA19 VAL 32 HG13 0.07 -0.04 -0.25 -0.04 0.97 0.72 1dwmA19 VAL 32 HG23 0.07 0.06 -0.26 -0.04 0.95 0.78 1dwmA19 HIS 33 H 0.04 0.51 0.04 -0.55 8.41 8.45 1dwmA19 HIS 33 HA -0.10 0.13 0.84 -0.75 4.63 4.74 1dwmA19 HIS 33 HB2 -0.07 -0.02 0.04 -0.04 3.26 3.17 1dwmA19 HIS 33 HB3 -0.08 0.05 -0.12 -0.04 3.20 3.01 1dwmA19 HIS 33 HD2 -0.05 0.02 -0.16 -0.04 6.97 6.73 1dwmA19 HIS 33 HE1 -0.21 -0.05 -0.04 -0.04 7.75 7.41 1dwmA19 ALA 34 H -0.17 0.20 0.12 -0.55 8.40 8.00 1dwmA19 ALA 34 HA -0.35 0.30 1.04 -0.75 4.34 4.58 1dwmA19 ALA 34 HB3 -0.23 -0.01 -0.02 -0.04 1.41 1.11 1dwmA19 ILE 35 H -0.21 0.56 0.25 -0.55 8.25 8.30 1dwmA19 ILE 35 HA -0.00 0.12 0.79 -0.75 4.18 4.34 1dwmA19 ILE 35 HB 0.48 -0.06 0.12 -0.04 1.89 2.39 1dwmA19 ILE 35 HG12 0.20 0.01 -0.05 -0.04 1.49 1.61 1dwmA19 ILE 35 HG13 -0.12 0.04 -0.20 -0.04 1.21 0.89 1dwmA19 ILE 35 HG23 0.21 0.01 -0.15 -0.04 0.93 0.96 1dwmA19 ILE 35 HD13 -0.80 0.03 -0.07 -0.04 0.88 -0.00 1dwmA19 VAL 36 H 0.02 0.19 0.16 -0.55 8.24 8.06 1dwmA19 VAL 36 HA 0.03 0.15 0.69 -0.75 4.13 4.24 1dwmA19 VAL 36 HB 0.01 -0.02 0.16 -0.04 2.12 2.23 1dwmA19 VAL 36 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.76 1dwmA19 VAL 36 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.86 1dwmA19 LEU 37 H 0.03 0.79 0.40 -0.55 8.37 9.04 1dwmA19 LEU 37 HA -0.02 0.12 0.83 -0.75 4.35 4.53 1dwmA19 LEU 37 HB2 -0.14 -0.00 -0.04 -0.04 1.64 1.41 1dwmA19 LEU 37 HB3 -0.07 0.05 -0.09 -0.04 1.64 1.48 1dwmA19 LEU 37 HG 0.04 0.10 -0.02 -0.04 1.64 1.72 1dwmA19 LEU 37 HD13 -0.23 -0.04 -0.30 -0.04 0.93 0.32 1dwmA19 LEU 37 HD23 -0.41 0.01 -0.13 -0.04 0.89 0.32 1dwmA19 LYS 38 H -0.04 0.14 0.13 -0.55 8.42 8.10 1dwmA19 LYS 38 HA -0.03 0.09 0.87 -0.75 4.32 4.50 1dwmA19 LYS 38 HB2 -0.03 0.04 0.01 -0.04 1.87 1.86 1dwmA19 LYS 38 HB3 -0.02 -0.01 -0.01 -0.04 1.79 1.71 1dwmA19 LYS 38 HG2 -0.04 -0.10 0.05 -0.04 1.46 1.33 1dwmA19 LYS 38 HG3 -0.04 0.14 -0.24 -0.04 1.46 1.28 1dwmA19 LYS 38 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.58 1dwmA19 LYS 38 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 1dwmA19 LYS 38 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.88 1dwmA19 LYS 38 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 1dwmA19 GLU 39 H -0.03 0.63 0.30 -0.55 8.60 8.95 1dwmA19 GLU 39 HA -0.05 -0.04 0.36 -0.75 4.29 3.80 1dwmA19 GLU 39 HB2 -0.03 0.01 0.12 -0.04 2.09 2.15 1dwmA19 GLU 39 HB3 -0.04 -0.01 0.12 -0.04 1.99 2.02 1dwmA19 GLU 39 HG2 -0.03 0.05 -0.09 -0.04 2.34 2.22 1dwmA19 GLU 39 HG3 -0.03 -0.01 0.01 -0.04 2.34 2.28 1dwmA19 GLY 40 H -0.08 0.10 0.19 -0.55 8.43 8.11 1dwmA19 GLY 40 HA2 -0.05 0.14 0.76 -0.51 4.01 4.35 1dwmA19 GLY 40 HA3 -0.06 0.00 0.37 -0.51 4.01 3.80 1dwmA19 SER 41 H -0.12 0.30 -0.03 -0.55 8.46 8.07 1dwmA19 SER 41 HA -0.10 0.07 0.37 -0.75 4.49 4.08 1dwmA19 SER 41 HB2 -0.11 -0.03 0.09 -0.04 3.95 3.86 1dwmA19 SER 41 HB3 -0.20 -0.01 -0.08 -0.04 3.93 3.60 1dwmA19 ALA 42 H -0.17 0.12 0.08 -0.55 8.40 7.88 1dwmA19 ALA 42 HA -0.16 0.13 0.61 -0.75 4.34 4.17 1dwmA19 ALA 42 HB3 -0.08 0.01 0.10 -0.04 1.41 1.39 1dwmA19 MET 43 H -0.28 0.31 0.04 -0.55 8.47 7.99 1dwmA19 MET 43 HA -1.25 0.13 0.86 -0.75 4.52 3.50 1dwmA19 MET 43 HB2 -0.99 0.09 -0.05 -0.04 2.15 1.16 1dwmA19 MET 43 HB3 -1.56 -0.02 -0.16 -0.04 2.03 0.24 1dwmA19 MET 43 HG2 -0.42 0.00 -0.30 -0.04 2.63 1.88 1dwmA19 MET 43 HG3 -0.28 0.03 0.07 -0.04 2.56 2.33 1dwmA19 MET 43 HE3 -0.05 0.01 -0.06 -0.04 2.10 1.96 1dwmA19 THR 44 H 0.31 0.14 -0.00 -0.55 8.28 8.17 1dwmA19 THR 44 HA 0.10 0.02 0.41 -0.75 4.39 4.17 1dwmA19 THR 44 HB 0.16 -0.10 0.04 -0.04 4.32 4.38 1dwmA19 THR 44 HG23 0.13 0.01 0.01 -0.04 1.22 1.33 1dwmA19 LYS 45 H 0.11 0.06 0.20 -0.55 8.42 8.24 1dwmA19 LYS 45 HA 0.17 0.17 0.59 -0.75 4.32 4.49 1dwmA19 LYS 45 HB2 0.08 -0.07 0.15 -0.04 1.87 1.98 1dwmA19 LYS 45 HB3 0.09 0.01 0.01 -0.04 1.79 1.87 1dwmA19 LYS 45 HG2 0.06 0.04 0.04 -0.04 1.46 1.56 1dwmA19 LYS 45 HG3 0.06 -0.02 0.04 -0.04 1.46 1.49 1dwmA19 LYS 45 HD2 0.09 -0.02 0.04 -0.04 1.69 1.76 1dwmA19 LYS 45 HD3 0.12 0.07 0.06 -0.04 1.68 1.89 1dwmA19 LYS 45 HE2 0.04 0.02 0.00 -0.04 2.99 3.01 1dwmA19 LYS 45 HE3 0.05 -0.03 0.01 -0.04 2.99 2.98 1dwmA19 ASP 46 H 0.12 -0.12 -0.09 -0.55 8.40 7.76 1dwmA19 ASP 46 HA 0.11 0.01 0.31 -0.75 4.63 4.31 1dwmA19 ASP 46 HB2 0.09 -0.10 0.03 -0.04 2.71 2.69 1dwmA19 ASP 46 HB3 0.06 0.12 -0.14 -0.04 2.70 2.70 1dwmA19 PHE 47 H 0.19 0.05 0.16 -0.55 8.34 8.19 1dwmA19 PHE 47 HA -0.01 0.23 0.86 -0.75 4.62 4.94 1dwmA19 PHE 47 HB2 0.02 0.05 0.05 -0.04 3.15 3.23 1dwmA19 PHE 47 HB3 0.01 -0.08 0.15 -0.04 3.06 3.10 1dwmA19 PHE 47 HD2 0.01 -0.01 -0.08 -0.04 7.28 7.16 1dwmA19 PHE 47 HE2 0.01 -0.03 -0.10 -0.04 7.38 7.22 1dwmA19 PHE 47 HZ 0.00 -0.06 -0.05 -0.04 7.32 7.17 1dwmA19 ARG 48 H -0.69 0.42 0.00 -0.55 8.46 7.63 1dwmA19 ARG 48 HA -0.34 0.02 0.74 -0.75 4.34 4.01 1dwmA19 ARG 48 HB2 -0.34 0.12 0.06 -0.04 1.90 1.70 1dwmA19 ARG 48 HB3 -0.21 -0.12 0.00 -0.04 1.80 1.43 1dwmA19 ARG 48 HG2 -0.10 0.23 -0.60 -0.04 1.67 1.16 1dwmA19 ARG 48 HG3 -0.16 0.05 -0.36 -0.04 1.67 1.16 1dwmA19 ARG 48 HD2 -0.08 -0.02 -0.04 -0.04 3.22 3.04 1dwmA19 ARG 48 HD3 -0.04 -0.04 -0.11 -0.04 3.22 2.99 1dwmA19 CYS 49 H -0.38 0.16 0.05 -0.55 8.50 7.79 1dwmA19 CYS 49 HA -0.31 0.12 0.39 -0.75 4.58 4.03 1dwmA19 CYS 49 HB2 -0.04 -0.05 0.07 -0.04 2.97 2.91 1dwmA19 CYS 49 HB3 -0.02 0.11 -0.09 -0.04 2.97 2.93 1dwmA19 ASP 50 H -0.14 -0.01 -0.21 -0.55 8.40 7.49 1dwmA19 ASP 50 HA -0.03 0.26 0.59 -0.75 4.63 4.70 1dwmA19 ASP 50 HB2 -0.04 0.04 0.15 -0.04 2.71 2.82 1dwmA19 ASP 50 HB3 -0.05 0.01 0.10 -0.04 2.70 2.72 1dwmA19 ARG 51 H -0.23 0.38 -0.61 -0.55 8.46 7.45 1dwmA19 ARG 51 HA -0.19 0.28 1.01 -0.75 4.34 4.69 1dwmA19 ARG 51 HB2 -0.23 -0.07 -0.11 -0.04 1.90 1.44 1dwmA19 ARG 51 HB3 -0.50 0.13 0.04 -0.04 1.80 1.43 1dwmA19 ARG 51 HG2 -1.07 -0.08 -0.12 -0.04 1.67 0.36 1dwmA19 ARG 51 HG3 -0.34 0.03 0.01 -0.04 1.67 1.33 1dwmA19 ARG 51 HD2 -1.11 -0.03 -0.06 -0.04 3.22 1.98 1dwmA19 ARG 51 HD3 -0.36 -0.01 -0.07 -0.04 3.22 2.74 1dwmA19 VAL 52 H -0.55 0.47 0.28 -0.55 8.24 7.89 1dwmA19 VAL 52 HA -0.27 0.11 0.76 -0.75 4.13 3.98 1dwmA19 VAL 52 HB -0.24 -0.08 -0.18 -0.04 2.12 1.57 1dwmA19 VAL 52 HG13 -0.04 0.00 -0.58 -0.04 0.97 0.32 1dwmA19 VAL 52 HG23 -0.01 0.04 -0.46 -0.04 0.95 0.48 1dwmA19 TRP 53 H -0.17 0.27 0.11 -0.55 7.97 7.64 1dwmA19 TRP 53 HA -0.10 0.10 0.63 -0.75 4.62 4.49 1dwmA19 TRP 53 HB2 -0.10 0.06 0.13 -0.04 3.23 3.27 1dwmA19 TRP 53 HB3 -0.04 -0.03 -0.07 -0.04 3.23 3.04 1dwmA19 TRP 53 HD1 -0.06 0.07 -0.01 -0.04 7.22 7.17 1dwmA19 TRP 53 HE1 -0.03 0.44 -0.06 -0.04 10.20 10.52 1dwmA19 TRP 53 HE3 -0.08 0.07 0.06 -0.04 7.59 7.60 1dwmA19 TRP 53 HZ2 -0.01 -0.14 0.05 -0.04 7.44 7.30 1dwmA19 TRP 53 HZ3 -0.04 -0.02 -0.02 -0.04 7.13 7.01 1dwmA19 TRP 53 HH2 -0.00 -0.00 0.01 -0.04 7.19 7.16 1dwmA19 VAL 54 H 0.24 0.58 0.22 -0.55 8.24 8.74 1dwmA19 VAL 54 HA 0.09 0.17 0.85 -0.75 4.13 4.50 1dwmA19 VAL 54 HB 0.04 0.07 -0.19 -0.04 2.12 2.00 1dwmA19 VAL 54 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.88 1dwmA19 VAL 54 HG23 -0.03 0.01 -0.32 -0.04 0.95 0.56 1dwmA19 ILE 55 H 0.09 0.20 -0.07 -0.55 8.25 7.92 1dwmA19 ILE 55 HA -0.01 0.44 0.65 -0.75 4.18 4.50 1dwmA19 ILE 55 HB 0.04 -0.12 0.12 -0.04 1.89 1.89 1dwmA19 ILE 55 HG12 -0.07 0.00 -0.12 -0.04 1.49 1.27 1dwmA19 ILE 55 HG13 0.00 -0.04 -0.21 -0.04 1.21 0.92 1dwmA19 ILE 55 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 1dwmA19 ILE 55 HD13 0.08 0.03 -0.09 -0.04 0.88 0.86 1dwmA19 VAL 56 H -0.01 0.59 0.54 -0.55 8.24 8.81 1dwmA19 VAL 56 HA 0.01 0.32 1.13 -0.75 4.13 4.84 1dwmA19 VAL 56 HB 0.01 -0.24 -0.34 -0.04 2.12 1.52 1dwmA19 VAL 56 HG13 0.01 0.05 -0.46 -0.04 0.97 0.53 1dwmA19 VAL 56 HG23 0.00 0.07 -0.28 -0.04 0.95 0.70 1dwmA19 ASN 57 H -0.00 0.41 0.32 -0.55 8.53 8.71 1dwmA19 ASN 57 HA -0.04 0.19 0.71 -0.75 4.76 4.88 1dwmA19 ASN 57 HB2 -0.11 -0.04 0.25 -0.04 2.88 2.94 1dwmA19 ASN 57 HB3 -0.04 0.13 0.13 -0.04 2.79 2.97 1dwmA19 ASN 57 HD21 -0.03 0.12 0.02 -0.04 7.03 7.09 1dwmA19 ASN 57 HD22 0.03 0.05 -0.00 -0.04 7.74 7.78 1dwmA19 ASP 58 H -0.11 0.20 0.20 -0.55 8.40 8.15 1dwmA19 ASP 58 HA -0.02 0.14 0.40 -0.75 4.63 4.40 1dwmA19 ASP 58 HB2 -0.17 -0.03 0.11 -0.04 2.71 2.59 1dwmA19 ASP 58 HB3 -0.01 0.07 0.08 -0.04 2.70 2.79 1dwmA19 HIS 59 H -0.07 -0.07 -0.37 -0.55 8.41 7.36 1dwmA19 HIS 59 HA -0.00 0.21 0.61 -0.75 4.63 4.69 1dwmA19 HIS 59 HB2 0.00 -0.10 0.01 -0.04 3.26 3.13 1dwmA19 HIS 59 HB3 -0.00 0.06 0.02 -0.04 3.20 3.24 1dwmA19 HIS 59 HD2 -0.00 0.08 -0.21 -0.04 6.97 6.79 1dwmA19 HIS 59 HE1 0.00 0.03 -0.01 -0.04 7.75 7.73 1dwmA19 GLY 60 H 0.05 0.16 -0.26 -0.55 8.43 7.83 1dwmA19 GLY 60 HA2 0.04 0.19 0.74 -0.51 4.01 4.46 1dwmA19 GLY 60 HA3 0.02 0.10 0.21 -0.51 4.01 3.83 1dwmA19 VAL 61 H 0.05 -0.11 0.07 -0.55 8.24 7.70 1dwmA19 VAL 61 HA 0.03 0.16 0.77 -0.75 4.13 4.34 1dwmA19 VAL 61 HB 0.04 -0.10 -0.03 -0.04 2.12 1.99 1dwmA19 VAL 61 HG13 0.03 0.06 -0.28 -0.04 0.97 0.74 1dwmA19 VAL 61 HG23 0.08 -0.01 -0.19 -0.04 0.95 0.80 1dwmA19 VAL 62 H 0.02 0.87 0.23 -0.55 8.24 8.81 1dwmA19 VAL 62 HA 0.03 0.19 0.60 -0.75 4.13 4.19 1dwmA19 VAL 62 HB 0.04 0.04 0.16 -0.04 2.12 2.31 1dwmA19 VAL 62 HG13 0.06 -0.02 -0.10 -0.04 0.97 0.87 1dwmA19 VAL 62 HG23 0.02 0.00 -0.23 -0.04 0.95 0.69 1dwmA19 THR 63 H 0.02 0.50 0.44 -0.55 8.28 8.70 1dwmA19 THR 63 HA 0.02 0.13 0.71 -0.75 4.39 4.50 1dwmA19 THR 63 HB 0.01 0.01 0.03 -0.04 4.32 4.33 1dwmA19 THR 63 HG23 -0.00 0.01 -0.05 -0.04 1.22 1.14 1dwmA19 SER 64 H 0.05 0.22 0.15 -0.55 8.46 8.33 1dwmA19 SER 64 HA 0.05 0.19 0.82 -0.75 4.49 4.80 1dwmA19 SER 64 HB2 0.06 -0.07 0.04 -0.04 3.95 3.94 1dwmA19 SER 64 HB3 0.13 0.02 -0.11 -0.04 3.93 3.92 1dwmA19 VAL 65 H 0.06 0.12 0.08 -0.55 8.24 7.96 1dwmA19 VAL 65 HA 0.12 0.12 0.30 -0.75 4.13 3.91 1dwmA19 VAL 65 HB -0.07 -0.00 0.11 -0.04 2.12 2.11 1dwmA19 VAL 65 HG13 0.07 0.01 -0.33 -0.04 0.97 0.68 1dwmA19 VAL 65 HG23 -0.01 0.02 0.05 -0.04 0.95 0.98 1dwmA19 PRO 66 HB2 0.06 -0.02 -0.01 -0.04 2.28 2.27 1dwmA19 PRO 66 HB3 0.07 -0.01 0.01 -0.04 2.02 2.05 1dwmA19 PRO 66 HG2 0.24 0.02 0.12 -0.04 2.03 2.36 1dwmA19 PRO 66 HG3 0.08 -0.03 0.00 -0.04 2.03 2.04 1dwmA19 PRO 66 HD2 0.16 0.04 0.13 -0.04 3.68 3.96 1dwmA19 PRO 66 HD3 0.12 0.37 0.22 -0.04 3.65 4.31 1dwmA19 PRO 66 HA 0.22 0.31 0.40 -0.51 4.44 4.86 1dwmA19 HIS 67 H 0.35 0.30 0.38 -0.55 8.41 8.90 1dwmA19 HIS 67 HA 0.36 0.02 0.85 -0.75 4.63 5.10 1dwmA19 HIS 67 HB2 0.10 0.21 0.22 -0.04 3.26 3.75 1dwmA19 HIS 67 HB3 0.12 -0.17 -0.05 -0.04 3.20 3.06 1dwmA19 HIS 67 HD2 0.12 0.08 -0.05 -0.04 6.97 7.07 1dwmA19 HIS 67 HE1 0.12 -0.11 0.01 -0.04 7.75 7.73 1dwmA19 ILE 68 H 0.23 0.62 0.17 -0.55 8.25 8.72 1dwmA19 ILE 68 HA -0.07 0.16 0.52 -0.75 4.18 4.03 1dwmA19 ILE 68 HB 0.10 0.03 0.33 -0.04 1.89 2.31 1dwmA19 ILE 68 HG12 -0.09 0.20 0.18 -0.04 1.49 1.74 1dwmA19 ILE 68 HG13 0.17 -0.07 0.05 -0.04 1.21 1.32 1dwmA19 ILE 68 HG23 -0.12 -0.03 -0.15 -0.04 0.93 0.59 1dwmA19 ILE 68 HD13 0.05 -0.03 0.06 -0.04 0.88 0.92 1dwmA19 THR 69 H -0.36 0.47 0.35 -0.55 8.28 8.19 1dwmA19 THR 69 HA -0.22 0.00 0.46 -0.75 4.39 3.87 1dwmA19 THR 69 HB -0.27 -0.10 0.04 -0.04 4.32 3.95 1dwmA19 THR 69 HG23 0.17 0.02 0.06 -0.04 1.22 1.43