============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 6 1.000 -2.569 -48.799 14.602 -99.200 -91.000 HIS 9 0.900 -14.385 -41.385 12.730 -99.200 -91.000 TRP 21 1.040 1.405 -23.876 0.049 -99.200 -91.000 TRP6 21 1.020 2.510 -24.035 2.128 -99.200 -91.000 PHE 24 1.000 -1.727 -20.802 7.854 -99.200 -91.000 TRP 32 1.040 1.252 -7.982 6.244 -99.200 -91.000 TRP6 32 1.020 2.449 -6.976 4.475 -99.200 -91.000 PHE 37 1.000 2.098 -2.814 -0.940 -99.200 -91.000 PHE 38 1.000 -5.873 -2.252 -2.769 -99.200 -91.000 PHE 46 1.000 -10.589 10.623 1.043 -99.200 -91.000 PHE 47 1.000 -5.471 10.659 7.202 -99.200 -91.000 HIS 72 0.900 1.085 48.395 -2.089 -99.200 -91.000 HIS 73 0.900 -3.729 52.768 2.673 -99.200 -91.000 HIS 74 0.900 -3.039 51.963 -6.696 -99.200 -91.000 HIS 75 0.900 -4.506 58.200 0.687 -99.200 -91.000 HIS 76 0.900 -0.475 60.746 -7.645 -99.200 -91.000 HIS 77 0.900 -4.768 64.800 -2.898 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dw3A7 ALA 1 HA 0.01 -0.01 0.09 -0.75 4.34 3.67 2dw3A7 ALA 1 HB3 0.00 0.00 0.04 -0.04 1.41 1.42 2dw3A7 ASP 2 H 0.00 0.27 0.04 -0.55 8.40 8.16 2dw3A7 ASP 2 HA 0.04 0.07 0.42 -0.75 4.63 4.39 2dw3A7 ASP 2 HB2 -0.01 0.08 0.15 -0.04 2.71 2.88 2dw3A7 ASP 2 HB3 0.03 -0.14 0.15 -0.04 2.70 2.70 2dw3A7 LYS 3 H 0.11 0.30 0.32 -0.55 8.42 8.60 2dw3A7 LYS 3 HA 0.05 0.02 0.40 -0.75 4.32 4.03 2dw3A7 LYS 3 HB2 0.03 -0.00 0.04 -0.04 1.87 1.90 2dw3A7 LYS 3 HB3 0.05 0.11 0.15 -0.04 1.79 2.06 2dw3A7 LYS 3 HG2 0.13 0.08 0.13 -0.04 1.46 1.75 2dw3A7 LYS 3 HG3 0.17 -0.12 0.19 -0.04 1.46 1.66 2dw3A7 LYS 3 HD2 -0.04 -0.04 -0.00 -0.04 1.69 1.57 2dw3A7 LYS 3 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 2dw3A7 LYS 3 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 2dw3A7 LYS 3 HE3 0.06 0.03 0.04 -0.04 2.99 3.08 2dw3A7 THR 4 H 0.03 0.21 0.24 -0.55 8.28 8.21 2dw3A7 THR 4 HA 0.02 0.08 0.34 -0.75 4.39 4.08 2dw3A7 THR 4 HB 0.00 0.02 0.18 -0.04 4.32 4.48 2dw3A7 THR 4 HG23 -0.01 -0.02 0.06 -0.04 1.22 1.20 2dw3A7 ILE 5 H 0.06 0.46 -0.26 -0.55 8.25 7.97 2dw3A7 ILE 5 HA 0.08 0.06 0.17 -0.75 4.18 3.74 2dw3A7 ILE 5 HB 0.03 0.01 0.01 -0.04 1.89 1.90 2dw3A7 ILE 5 HG12 0.03 -0.01 0.03 -0.04 1.49 1.50 2dw3A7 ILE 5 HG13 0.05 0.03 0.15 -0.04 1.21 1.40 2dw3A7 ILE 5 HG23 0.04 0.00 -0.30 -0.04 0.93 0.64 2dw3A7 ILE 5 HD13 0.01 0.00 0.03 -0.04 0.88 0.88 2dw3A7 PHE 6 H 0.25 0.33 -0.82 -0.55 8.34 7.54 2dw3A7 PHE 6 HA 0.01 0.01 0.23 -0.75 4.62 4.11 2dw3A7 PHE 6 HB2 0.00 -0.05 -0.43 -0.04 3.15 2.62 2dw3A7 PHE 6 HB3 0.00 0.04 0.16 -0.04 3.06 3.22 2dw3A7 PHE 6 HD2 0.00 0.01 0.00 -0.04 7.28 7.25 2dw3A7 PHE 6 HE2 0.00 -0.01 0.01 -0.04 7.38 7.34 2dw3A7 PHE 6 HZ 0.00 -0.00 0.00 -0.04 7.32 7.28 2dw3A7 ASN 7 H 0.08 0.74 -0.38 -0.55 8.53 8.42 2dw3A7 ASN 7 HA 0.06 0.12 0.54 -0.75 4.76 4.73 2dw3A7 ASN 7 HB2 0.04 0.15 0.03 -0.04 2.88 3.06 2dw3A7 ASN 7 HB3 0.03 -0.19 -0.12 -0.04 2.79 2.47 2dw3A7 ASN 7 HD21 0.03 -0.18 -0.02 -0.04 7.03 6.82 2dw3A7 ASN 7 HD22 0.03 0.04 -0.01 -0.04 7.74 7.76 2dw3A7 ASP 8 H -0.00 0.12 -0.04 -0.55 8.40 7.93 2dw3A7 ASP 8 HA -0.01 -0.03 0.35 -0.75 4.63 4.17 2dw3A7 ASP 8 HB2 0.00 0.36 0.23 -0.04 2.71 3.26 2dw3A7 ASP 8 HB3 0.03 -0.03 0.06 -0.04 2.70 2.72 2dw3A7 HIS 9 H -0.02 0.11 0.05 -0.55 8.41 8.01 2dw3A7 HIS 9 HA -0.01 0.01 0.35 -0.75 4.63 4.22 2dw3A7 HIS 9 HB2 -0.02 0.33 -0.10 -0.04 3.26 3.44 2dw3A7 HIS 9 HB3 -0.01 0.03 -0.04 -0.04 3.20 3.13 2dw3A7 HIS 9 HD2 -0.02 -0.02 -0.13 -0.04 6.97 6.75 2dw3A7 HIS 9 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.69 2dw3A7 LEU 10 H 0.07 0.19 -1.17 -0.55 8.37 6.91 2dw3A7 LEU 10 HA 0.03 -0.04 0.18 -0.75 4.35 3.77 2dw3A7 LEU 10 HB2 0.01 -0.07 -0.52 -0.04 1.64 1.02 2dw3A7 LEU 10 HB3 0.02 0.08 0.11 -0.04 1.64 1.80 2dw3A7 LEU 10 HG 0.02 -0.03 -0.10 -0.04 1.64 1.50 2dw3A7 LEU 10 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.81 2dw3A7 LEU 10 HD23 0.02 0.02 -0.17 -0.04 0.89 0.71 2dw3A7 ASN 11 H 0.03 0.09 -0.06 -0.55 8.53 8.05 2dw3A7 ASN 11 HA 0.03 0.28 0.87 -0.75 4.76 5.19 2dw3A7 ASN 11 HB2 0.01 -0.01 0.10 -0.04 2.88 2.95 2dw3A7 ASN 11 HB3 0.02 0.09 -0.02 -0.04 2.79 2.84 2dw3A7 ASN 11 HD21 0.01 0.01 0.12 -0.04 7.03 7.13 2dw3A7 ASN 11 HD22 0.02 0.11 0.10 -0.04 7.74 7.92 2dw3A7 THR 12 H 0.02 0.17 0.14 -0.55 8.28 8.05 2dw3A7 THR 12 HA 0.01 0.05 0.71 -0.75 4.39 4.41 2dw3A7 THR 12 HB 0.02 0.05 0.11 -0.04 4.32 4.46 2dw3A7 THR 12 HG23 0.02 0.01 0.15 -0.04 1.22 1.36 2dw3A7 ASN 13 H 0.01 0.07 0.18 -0.55 8.53 8.23 2dw3A7 ASN 13 HA 0.00 0.09 0.50 -0.75 4.76 4.60 2dw3A7 ASN 13 HB2 0.01 0.14 -0.25 -0.04 2.88 2.73 2dw3A7 ASN 13 HB3 0.01 0.07 -0.07 -0.04 2.79 2.76 2dw3A7 ASN 13 HD21 0.01 0.07 0.06 -0.04 7.03 7.12 2dw3A7 ASN 13 HD22 0.00 0.00 -0.01 -0.04 7.74 7.70 2dw3A7 PRO 14 HA -0.00 0.12 0.36 -0.51 4.44 4.40 2dw3A7 PRO 14 HB2 0.00 0.01 -0.01 -0.04 2.28 2.25 2dw3A7 PRO 14 HB3 0.00 0.07 0.12 -0.04 2.02 2.18 2dw3A7 PRO 14 HG2 0.01 0.12 0.07 -0.04 2.03 2.19 2dw3A7 PRO 14 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 2dw3A7 PRO 14 HD2 0.01 0.08 0.23 -0.04 3.68 3.96 2dw3A7 PRO 14 HD3 0.01 0.18 0.09 -0.04 3.65 3.88 2dw3A7 LYS 15 H 0.00 -0.19 -0.63 -0.55 8.42 7.05 2dw3A7 LYS 15 HA 0.00 0.28 0.97 -0.75 4.32 4.82 2dw3A7 LYS 15 HB2 0.02 -0.11 0.03 -0.04 1.87 1.77 2dw3A7 LYS 15 HB3 0.01 0.13 -0.06 -0.04 1.79 1.84 2dw3A7 LYS 15 HG2 0.01 -0.37 0.13 -0.04 1.46 1.20 2dw3A7 LYS 15 HG3 0.02 0.08 -0.00 -0.04 1.46 1.51 2dw3A7 LYS 15 HD2 0.01 0.10 -0.01 -0.04 1.69 1.75 2dw3A7 LYS 15 HD3 0.01 -0.10 0.06 -0.04 1.68 1.61 2dw3A7 LYS 15 HE2 0.01 0.23 0.07 -0.04 2.99 3.26 2dw3A7 LYS 15 HE3 0.01 -0.06 0.03 -0.04 2.99 2.93 2dw3A7 THR 16 H 0.01 -0.06 -0.03 -0.55 8.28 7.64 2dw3A7 THR 16 HA 0.02 0.07 0.29 -0.75 4.39 4.01 2dw3A7 THR 16 HB -0.04 -0.01 0.00 -0.04 4.32 4.24 2dw3A7 THR 16 HG23 -0.02 0.02 -0.01 -0.04 1.22 1.16 2dw3A7 ASN 17 H -0.08 0.19 0.20 -0.55 8.53 8.29 2dw3A7 ASN 17 HA -0.14 0.06 0.49 -0.75 4.76 4.41 2dw3A7 ASN 17 HB2 -0.22 0.03 0.18 -0.04 2.88 2.83 2dw3A7 ASN 17 HB3 -0.52 0.03 0.01 -0.04 2.79 2.27 2dw3A7 ASN 17 HD21 -0.53 0.02 0.02 -0.04 7.03 6.50 2dw3A7 ASN 17 HD22 -0.34 0.03 0.02 -0.04 7.74 7.40 2dw3A7 LEU 18 H -0.05 0.53 0.13 -0.55 8.37 8.44 2dw3A7 LEU 18 HA 0.04 0.06 0.46 -0.75 4.35 4.15 2dw3A7 LEU 18 HB2 -0.02 0.08 0.23 -0.04 1.64 1.89 2dw3A7 LEU 18 HB3 0.02 -0.07 0.13 -0.04 1.64 1.68 2dw3A7 LEU 18 HG 0.02 -0.00 0.07 -0.04 1.64 1.68 2dw3A7 LEU 18 HD13 0.01 0.02 0.05 -0.04 0.93 0.97 2dw3A7 LEU 18 HD23 0.06 -0.02 -0.02 -0.04 0.89 0.87 2dw3A7 ARG 19 H 0.04 0.21 -0.34 -0.55 8.46 7.82 2dw3A7 ARG 19 HA 0.06 0.08 0.35 -0.75 4.34 4.08 2dw3A7 ARG 19 HB2 0.03 -0.05 0.01 -0.04 1.90 1.84 2dw3A7 ARG 19 HB3 0.04 0.05 -0.09 -0.04 1.80 1.76 2dw3A7 ARG 19 HG2 0.02 0.01 -0.07 -0.04 1.67 1.59 2dw3A7 ARG 19 HG3 0.02 -0.01 -0.10 -0.04 1.67 1.54 2dw3A7 ARG 19 HD2 0.02 0.00 0.01 -0.04 3.22 3.22 2dw3A7 ARG 19 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.17 2dw3A7 LEU 20 H 0.13 0.48 -0.31 -0.55 8.37 8.13 2dw3A7 LEU 20 HA 0.15 0.01 0.40 -0.75 4.35 4.16 2dw3A7 LEU 20 HB2 0.19 0.18 0.13 -0.04 1.64 2.10 2dw3A7 LEU 20 HB3 0.42 0.05 0.07 -0.04 1.64 2.13 2dw3A7 LEU 20 HG 0.83 -0.05 0.03 -0.04 1.64 2.40 2dw3A7 LEU 20 HD13 0.23 -0.01 0.01 -0.04 0.93 1.12 2dw3A7 LEU 20 HD23 0.34 0.00 -0.03 -0.04 0.89 1.16 2dw3A7 TRP 21 H 0.45 0.57 -0.23 -0.55 7.97 8.22 2dw3A7 TRP 21 HA 0.11 -0.01 0.45 -0.75 4.62 4.42 2dw3A7 TRP 21 HB2 0.04 0.36 0.30 -0.04 3.23 3.90 2dw3A7 TRP 21 HB3 0.04 -0.03 0.02 -0.04 3.23 3.22 2dw3A7 TRP 21 HD1 0.02 -0.00 -0.00 -0.04 7.22 7.19 2dw3A7 TRP 21 HE1 -0.00 0.00 0.00 -0.04 10.20 10.16 2dw3A7 TRP 21 HE3 0.09 -0.09 -0.15 -0.04 7.59 7.39 2dw3A7 TRP 21 HZ2 -0.02 0.01 0.00 -0.04 7.44 7.39 2dw3A7 TRP 21 HZ3 -0.02 -0.01 -0.03 -0.04 7.13 7.03 2dw3A7 TRP 21 HH2 -0.04 0.01 -0.01 -0.04 7.19 7.11 2dw3A7 VAL 22 H 0.25 0.64 -0.03 -0.55 8.24 8.55 2dw3A7 VAL 22 HA 0.09 0.02 0.42 -0.75 4.13 3.91 2dw3A7 VAL 22 HB 0.08 0.04 0.14 -0.04 2.12 2.33 2dw3A7 VAL 22 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.90 2dw3A7 VAL 22 HG23 0.11 0.07 0.05 -0.04 0.95 1.14 2dw3A7 ALA 23 H 0.07 0.61 -0.08 -0.55 8.40 8.46 2dw3A7 ALA 23 HA -0.02 0.02 0.42 -0.75 4.34 4.00 2dw3A7 ALA 23 HB3 -0.12 0.07 0.11 -0.04 1.41 1.42 2dw3A7 PHE 24 H 0.09 0.64 -0.05 -0.55 8.34 8.46 2dw3A7 PHE 24 HA -0.02 -0.02 0.48 -0.75 4.62 4.30 2dw3A7 PHE 24 HB2 -0.06 0.29 0.23 -0.04 3.15 3.57 2dw3A7 PHE 24 HB3 -0.15 -0.04 -0.01 -0.04 3.06 2.82 2dw3A7 PHE 24 HD2 0.04 0.02 0.06 -0.04 7.28 7.36 2dw3A7 PHE 24 HE2 0.04 -0.01 0.01 -0.04 7.38 7.38 2dw3A7 PHE 24 HZ 0.03 0.00 0.00 -0.04 7.32 7.31 2dw3A7 GLN 25 H 0.04 0.68 -0.03 -0.55 8.47 8.61 2dw3A7 GLN 25 HA -0.08 -0.02 0.44 -0.75 4.36 3.94 2dw3A7 GLN 25 HB2 -0.18 0.16 0.20 -0.04 2.15 2.29 2dw3A7 GLN 25 HB3 -0.03 0.02 0.10 -0.04 2.02 2.07 2dw3A7 GLN 25 HG2 -0.07 -0.06 0.01 -0.04 2.40 2.25 2dw3A7 GLN 25 HG3 -0.19 -0.02 0.06 -0.04 2.39 2.20 2dw3A7 GLN 25 HE21 -0.11 -0.01 0.00 -0.04 6.97 6.81 2dw3A7 GLN 25 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.60 2dw3A7 MET 26 H 0.02 0.64 -0.14 -0.55 8.47 8.43 2dw3A7 MET 26 HA 0.01 -0.01 0.49 -0.75 4.52 4.26 2dw3A7 MET 26 HB2 0.02 0.23 0.21 -0.04 2.15 2.56 2dw3A7 MET 26 HB3 0.01 -0.01 0.13 -0.04 2.03 2.11 2dw3A7 MET 26 HG2 0.01 -0.04 0.07 -0.04 2.63 2.63 2dw3A7 MET 26 HG3 0.01 -0.02 0.01 -0.04 2.56 2.53 2dw3A7 MET 26 HE3 -0.00 0.01 -0.10 -0.04 2.10 1.97 2dw3A7 MET 27 H 0.01 0.63 0.03 -0.55 8.47 8.59 2dw3A7 MET 27 HA 0.02 0.05 0.48 -0.75 4.52 4.31 2dw3A7 MET 27 HB2 -0.03 0.16 0.22 -0.04 2.15 2.46 2dw3A7 MET 27 HB3 0.01 -0.07 0.16 -0.04 2.03 2.10 2dw3A7 MET 27 HG2 -0.02 -0.01 0.01 -0.04 2.63 2.57 2dw3A7 MET 27 HG3 0.02 -0.02 -0.02 -0.04 2.56 2.49 2dw3A7 MET 27 HE3 -0.02 -0.00 -0.00 -0.04 2.10 2.03 2dw3A7 LYS 28 H 0.08 0.41 0.15 -0.55 8.42 8.50 2dw3A7 LYS 28 HA 0.11 -0.01 0.48 -0.75 4.32 4.15 2dw3A7 LYS 28 HB2 0.18 -0.02 0.21 -0.04 1.87 2.20 2dw3A7 LYS 28 HB3 0.05 0.05 0.05 -0.04 1.79 1.90 2dw3A7 LYS 28 HG2 -0.00 -0.01 -0.01 -0.04 1.46 1.39 2dw3A7 LYS 28 HG3 0.10 -0.03 0.10 -0.04 1.46 1.59 2dw3A7 LYS 28 HD2 0.19 -0.01 0.04 -0.04 1.69 1.87 2dw3A7 LYS 28 HD3 -0.03 0.00 0.00 -0.04 1.68 1.62 2dw3A7 LYS 28 HE2 0.06 -0.01 0.02 -0.04 2.99 3.02 2dw3A7 LYS 28 HE3 0.04 0.00 0.01 -0.04 2.99 3.00 2dw3A7 GLY 29 H 0.03 0.35 -0.17 -0.55 8.43 8.10 2dw3A7 GLY 29 HA2 0.01 -0.04 0.46 -0.51 4.01 3.93 2dw3A7 GLY 29 HA3 0.00 0.26 0.46 -0.51 4.01 4.22 2dw3A7 ALA 30 H 0.04 0.47 0.06 -0.55 8.40 8.42 2dw3A7 ALA 30 HA 0.07 -0.06 0.45 -0.75 4.34 4.05 2dw3A7 ALA 30 HB3 0.03 0.11 0.15 -0.04 1.41 1.66 2dw3A7 GLY 31 H 0.08 0.42 -0.38 -0.55 8.43 8.00 2dw3A7 GLY 31 HA2 0.05 -0.02 0.42 -0.51 4.01 3.95 2dw3A7 GLY 31 HA3 0.09 0.17 0.38 -0.51 4.01 4.13 2dw3A7 TRP 32 H 0.27 0.57 0.06 -0.55 7.97 8.32 2dw3A7 TRP 32 HA 0.03 -0.02 0.47 -0.75 4.62 4.34 2dw3A7 TRP 32 HB2 0.00 -0.02 0.20 -0.04 3.23 3.37 2dw3A7 TRP 32 HB3 -0.01 0.09 0.22 -0.04 3.23 3.49 2dw3A7 TRP 32 HD1 0.01 -0.00 0.04 -0.04 7.22 7.23 2dw3A7 TRP 32 HE1 0.01 -0.00 0.01 -0.04 10.20 10.18 2dw3A7 TRP 32 HE3 -0.06 0.08 -0.35 -0.04 7.59 7.22 2dw3A7 TRP 32 HZ2 0.03 0.01 -0.01 -0.04 7.44 7.43 2dw3A7 TRP 32 HZ3 -0.18 -0.00 -0.02 -0.04 7.13 6.89 2dw3A7 TRP 32 HH2 0.05 0.01 -0.02 -0.04 7.19 7.19 2dw3A7 ALA 33 H 0.42 0.54 0.01 -0.55 8.40 8.82 2dw3A7 ALA 33 HA 0.35 -0.02 0.42 -0.75 4.34 4.34 2dw3A7 ALA 33 HB3 0.12 0.02 0.15 -0.04 1.41 1.67 2dw3A7 GLY 34 H 0.13 0.32 0.04 -0.55 8.43 8.38 2dw3A7 GLY 34 HA2 0.43 -0.06 0.42 -0.51 4.01 4.29 2dw3A7 GLY 34 HA3 0.17 0.11 0.38 -0.51 4.01 4.15 2dw3A7 GLY 35 H 0.06 0.48 -0.32 -0.55 8.43 8.10 2dw3A7 GLY 35 HA2 0.02 -0.04 0.44 -0.51 4.01 3.92 2dw3A7 GLY 35 HA3 -0.03 0.18 0.42 -0.51 4.01 4.07 2dw3A7 VAL 36 H -0.30 0.62 0.17 -0.55 8.24 8.17 2dw3A7 VAL 36 HA -0.21 -0.02 0.49 -0.75 4.13 3.64 2dw3A7 VAL 36 HB -1.08 0.09 0.18 -0.04 2.12 1.26 2dw3A7 VAL 36 HG13 -0.35 -0.03 0.01 -0.04 0.97 0.56 2dw3A7 VAL 36 HG23 -0.95 -0.02 0.14 -0.04 0.95 0.08 2dw3A7 PHE 37 H -0.02 0.62 0.03 -0.55 8.34 8.41 2dw3A7 PHE 37 HA -0.15 -0.02 0.44 -0.75 4.62 4.13 2dw3A7 PHE 37 HB2 -0.05 0.54 0.24 -0.04 3.15 3.84 2dw3A7 PHE 37 HB3 -0.15 -0.04 -0.01 -0.04 3.06 2.82 2dw3A7 PHE 37 HD2 -0.12 -0.01 -0.01 -0.04 7.28 7.10 2dw3A7 PHE 37 HE2 0.03 -0.01 -0.00 -0.04 7.38 7.36 2dw3A7 PHE 37 HZ 0.03 -0.01 0.00 -0.04 7.32 7.31 2dw3A7 PHE 38 H 0.28 0.48 -0.09 -0.55 8.34 8.47 2dw3A7 PHE 38 HA 0.01 -0.03 0.46 -0.75 4.62 4.31 2dw3A7 PHE 38 HB2 0.02 0.66 0.31 -0.04 3.15 4.10 2dw3A7 PHE 38 HB3 0.01 -0.07 0.02 -0.04 3.06 2.98 2dw3A7 PHE 38 HD2 0.04 0.02 0.13 -0.04 7.28 7.44 2dw3A7 PHE 38 HE2 0.04 -0.02 0.02 -0.04 7.38 7.38 2dw3A7 PHE 38 HZ 0.04 -0.02 0.01 -0.04 7.32 7.31 2dw3A7 GLY 39 H 0.09 0.57 -0.21 -0.55 8.43 8.33 2dw3A7 GLY 39 HA2 0.05 -0.01 0.42 -0.51 4.01 3.96 2dw3A7 GLY 39 HA3 0.00 0.09 0.39 -0.51 4.01 3.98 2dw3A7 THR 40 H -0.05 0.70 0.08 -0.55 8.28 8.45 2dw3A7 THR 40 HA -0.04 -0.00 0.43 -0.75 4.39 4.03 2dw3A7 THR 40 HB -0.15 0.03 0.15 -0.04 4.32 4.31 2dw3A7 THR 40 HG23 -0.08 -0.03 0.02 -0.04 1.22 1.09 2dw3A7 LEU 41 H -0.13 0.59 -0.06 -0.55 8.37 8.23 2dw3A7 LEU 41 HA -0.11 -0.02 0.40 -0.75 4.35 3.87 2dw3A7 LEU 41 HB2 -0.28 0.15 0.19 -0.04 1.64 1.66 2dw3A7 LEU 41 HB3 -0.14 0.02 0.17 -0.04 1.64 1.64 2dw3A7 LEU 41 HG -0.09 -0.03 -0.09 -0.04 1.64 1.39 2dw3A7 LEU 41 HD13 -0.16 -0.02 0.04 -0.04 0.93 0.75 2dw3A7 LEU 41 HD23 -0.24 -0.01 -0.02 -0.04 0.89 0.58 2dw3A7 LEU 42 H 0.02 0.71 -0.08 -0.55 8.37 8.47 2dw3A7 LEU 42 HA 0.09 -0.04 0.47 -0.75 4.35 4.11 2dw3A7 LEU 42 HB2 0.12 0.39 0.26 -0.04 1.64 2.37 2dw3A7 LEU 42 HB3 0.07 0.01 0.04 -0.04 1.64 1.71 2dw3A7 LEU 42 HG 0.11 -0.07 0.11 -0.04 1.64 1.75 2dw3A7 LEU 42 HD13 0.16 -0.02 0.05 -0.04 0.93 1.08 2dw3A7 LEU 42 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 2dw3A7 LEU 43 H 0.07 0.58 -0.25 -0.55 8.37 8.22 2dw3A7 LEU 43 HA 0.26 -0.01 0.50 -0.75 4.35 4.35 2dw3A7 LEU 43 HB2 0.06 0.21 0.29 -0.04 1.64 2.15 2dw3A7 LEU 43 HB3 0.10 -0.05 0.02 -0.04 1.64 1.66 2dw3A7 LEU 43 HG 0.37 -0.05 0.05 -0.04 1.64 1.96 2dw3A7 LEU 43 HD13 0.09 0.01 0.02 -0.04 0.93 1.00 2dw3A7 LEU 43 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 2dw3A7 ILE 44 H 0.06 0.80 0.09 -0.55 8.25 8.65 2dw3A7 ILE 44 HA 0.09 0.01 0.42 -0.75 4.18 3.95 2dw3A7 ILE 44 HB -0.00 0.09 0.13 -0.04 1.89 2.06 2dw3A7 ILE 44 HG12 -0.02 0.36 0.13 -0.04 1.49 1.91 2dw3A7 ILE 44 HG13 -0.05 -0.06 -0.00 -0.04 1.21 1.06 2dw3A7 ILE 44 HG23 -0.00 -0.02 0.01 -0.04 0.93 0.88 2dw3A7 ILE 44 HD13 -0.04 -0.03 -0.01 -0.04 0.88 0.76 2dw3A7 GLY 45 H 0.08 0.55 -0.22 -0.55 8.43 8.29 2dw3A7 GLY 45 HA2 0.03 0.02 0.46 -0.51 4.01 4.00 2dw3A7 GLY 45 HA3 0.06 0.07 0.35 -0.51 4.01 3.97 2dw3A7 PHE 46 H 0.22 0.64 0.05 -0.55 8.34 8.71 2dw3A7 PHE 46 HA -0.04 0.03 0.52 -0.75 4.62 4.37 2dw3A7 PHE 46 HB2 -0.03 0.17 0.24 -0.04 3.15 3.49 2dw3A7 PHE 46 HB3 -0.17 0.02 0.08 -0.04 3.06 2.95 2dw3A7 PHE 46 HD2 -0.13 -0.01 0.02 -0.04 7.28 7.12 2dw3A7 PHE 46 HE2 -0.07 -0.01 0.04 -0.04 7.38 7.31 2dw3A7 PHE 46 HZ -0.05 -0.02 0.05 -0.04 7.32 7.26 2dw3A7 PHE 47 H 0.29 0.64 -0.11 -0.55 8.34 8.61 2dw3A7 PHE 47 HA 0.08 0.02 0.47 -0.75 4.62 4.44 2dw3A7 PHE 47 HB2 0.04 0.35 0.19 -0.04 3.15 3.68 2dw3A7 PHE 47 HB3 0.02 -0.05 -0.04 -0.04 3.06 2.95 2dw3A7 PHE 47 HD2 0.04 0.09 0.07 -0.04 7.28 7.44 2dw3A7 PHE 47 HE2 0.01 -0.02 0.00 -0.04 7.38 7.33 2dw3A7 PHE 47 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.25 2dw3A7 ARG 48 H 0.14 0.52 -0.23 -0.55 8.46 8.33 2dw3A7 ARG 48 HA 0.06 0.02 0.46 -0.75 4.34 4.14 2dw3A7 ARG 48 HB2 0.01 -0.10 0.08 -0.04 1.90 1.86 2dw3A7 ARG 48 HB3 0.04 0.07 0.20 -0.04 1.80 2.07 2dw3A7 ARG 48 HG2 0.02 0.26 0.43 -0.04 1.67 2.34 2dw3A7 ARG 48 HG3 -0.01 -0.07 -0.03 -0.04 1.67 1.52 2dw3A7 ARG 48 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.10 2dw3A7 ARG 48 HD3 0.00 -0.11 0.01 -0.04 3.22 3.08 2dw3A7 VAL 49 H -0.03 0.47 -0.13 -0.55 8.24 8.00 2dw3A7 VAL 49 HA -0.06 -0.02 0.57 -0.75 4.13 3.87 2dw3A7 VAL 49 HB -0.17 0.08 0.09 -0.04 2.12 2.08 2dw3A7 VAL 49 HG13 -0.09 -0.03 0.07 -0.04 0.97 0.88 2dw3A7 VAL 49 HG23 -0.30 0.01 0.20 -0.04 0.95 0.82 2dw3A7 VAL 50 H -0.16 0.45 0.10 -0.55 8.24 8.09 2dw3A7 VAL 50 HA -0.09 0.03 -0.26 -0.75 4.13 3.06 2dw3A7 VAL 50 HB -0.08 0.01 0.11 -0.04 2.12 2.12 2dw3A7 VAL 50 HG13 -0.03 -0.04 -0.03 -0.04 0.97 0.84 2dw3A7 VAL 50 HG23 -0.26 0.03 0.25 -0.04 0.95 0.92 2dw3A7 GLY 51 H 0.02 0.26 -0.38 -0.55 8.43 7.78 2dw3A7 GLY 51 HA2 0.06 -0.05 0.37 -0.51 4.01 3.89 2dw3A7 GLY 51 HA3 0.10 0.15 0.33 -0.51 4.01 4.08 2dw3A7 ARG 52 H 0.00 0.23 -0.54 -0.55 8.46 7.60 2dw3A7 ARG 52 HA 0.01 0.03 0.61 -0.75 4.34 4.23 2dw3A7 ARG 52 HB2 0.00 0.10 0.21 -0.04 1.90 2.17 2dw3A7 ARG 52 HB3 -0.02 -0.09 0.27 -0.04 1.80 1.93 2dw3A7 ARG 52 HG2 -0.01 -0.09 0.00 -0.04 1.67 1.53 2dw3A7 ARG 52 HG3 -0.01 0.03 -0.05 -0.04 1.67 1.60 2dw3A7 ARG 52 HD2 -0.00 0.01 0.05 -0.04 3.22 3.24 2dw3A7 ARG 52 HD3 -0.01 -0.08 0.02 -0.04 3.22 3.12 2dw3A7 MET 53 H -0.02 0.38 0.10 -0.55 8.47 8.38 2dw3A7 MET 53 HA -0.01 0.15 0.52 -0.75 4.52 4.42 2dw3A7 MET 53 HB2 -0.02 -0.11 -0.31 -0.04 2.15 1.67 2dw3A7 MET 53 HB3 -0.02 -0.08 -0.06 -0.04 2.03 1.82 2dw3A7 MET 53 HG2 -0.01 -0.04 0.02 -0.04 2.63 2.56 2dw3A7 MET 53 HG3 -0.01 0.09 0.21 -0.04 2.56 2.82 2dw3A7 MET 53 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.04 2dw3A7 LEU 54 H -0.04 0.07 0.20 -0.55 8.37 8.06 2dw3A7 LEU 54 HA -0.05 0.22 0.56 -0.75 4.35 4.33 2dw3A7 LEU 54 HB2 -0.09 -0.04 0.13 -0.04 1.64 1.60 2dw3A7 LEU 54 HB3 -0.08 -0.12 -0.04 -0.04 1.64 1.35 2dw3A7 LEU 54 HG -0.04 0.01 0.05 -0.04 1.64 1.61 2dw3A7 LEU 54 HD13 -0.05 -0.02 0.01 -0.04 0.93 0.83 2dw3A7 LEU 54 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.72 2dw3A7 PRO 55 HA -0.09 0.09 0.62 -0.51 4.44 4.55 2dw3A7 PRO 55 HB2 -0.02 -0.07 -0.00 -0.04 2.28 2.15 2dw3A7 PRO 55 HB3 -0.03 0.10 0.04 -0.04 2.02 2.10 2dw3A7 PRO 55 HG2 -0.02 -0.14 0.03 -0.04 2.03 1.86 2dw3A7 PRO 55 HG3 -0.02 0.23 0.03 -0.04 2.03 2.22 2dw3A7 PRO 55 HD2 -0.04 -0.26 0.24 -0.04 3.68 3.57 2dw3A7 PRO 55 HD3 -0.04 0.83 0.65 -0.04 3.65 5.05 2dw3A7 ILE 56 H -0.05 0.20 0.02 -0.55 8.25 7.88 2dw3A7 ILE 56 HA -0.06 0.18 0.56 -0.75 4.18 4.10 2dw3A7 ILE 56 HB -0.00 -0.01 0.19 -0.04 1.89 2.03 2dw3A7 ILE 56 HG12 -0.01 -0.11 0.10 -0.04 1.49 1.43 2dw3A7 ILE 56 HG13 -0.00 0.02 0.04 -0.04 1.21 1.22 2dw3A7 ILE 56 HG23 0.03 0.07 -0.06 -0.04 0.93 0.92 2dw3A7 ILE 56 HD13 -0.01 -0.04 -0.10 -0.04 0.88 0.70 2dw3A7 GLN 57 H -0.06 0.23 -0.11 -0.55 8.47 7.98 2dw3A7 GLN 57 HA -0.04 0.04 0.31 -0.75 4.36 3.91 2dw3A7 GLN 57 HB2 -0.02 0.36 0.07 -0.04 2.15 2.51 2dw3A7 GLN 57 HB3 -0.02 -0.04 0.06 -0.04 2.02 1.98 2dw3A7 GLN 57 HG2 -0.03 -0.01 -0.04 -0.04 2.40 2.28 2dw3A7 GLN 57 HG3 -0.02 0.01 -0.08 -0.04 2.39 2.26 2dw3A7 GLN 57 HE21 -0.03 0.01 0.03 -0.04 6.97 6.94 2dw3A7 GLN 57 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 2dw3A7 GLU 58 H -0.03 0.07 -0.95 -0.55 8.60 7.15 2dw3A7 GLU 58 HA -0.02 0.01 0.46 -0.75 4.29 3.99 2dw3A7 GLU 58 HB2 -0.02 -0.03 0.03 -0.04 2.09 2.04 2dw3A7 GLU 58 HB3 -0.01 0.01 -0.09 -0.04 1.99 1.86 2dw3A7 GLU 58 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.31 2dw3A7 GLU 58 HG3 -0.01 0.07 0.02 -0.04 2.34 2.39 2dw3A7 ASN 59 H -0.02 0.01 0.18 -0.55 8.53 8.16 2dw3A7 ASN 59 HA -0.02 0.23 0.55 -0.75 4.76 4.76 2dw3A7 ASN 59 HB2 -0.01 -0.15 0.13 -0.04 2.88 2.81 2dw3A7 ASN 59 HB3 -0.01 0.05 -0.09 -0.04 2.79 2.69 2dw3A7 ASN 59 HD21 -0.02 0.10 -0.06 -0.04 7.03 7.01 2dw3A7 ASN 59 HD22 -0.02 -0.02 -0.06 -0.04 7.74 7.60 2dw3A7 GLN 60 H -0.01 -0.10 0.04 -0.55 8.47 7.85 2dw3A7 GLN 60 HA -0.01 -0.11 0.36 -0.75 4.36 3.85 2dw3A7 GLN 60 HB2 -0.01 -0.01 -0.46 -0.04 2.15 1.63 2dw3A7 GLN 60 HB3 -0.01 0.20 0.24 -0.04 2.02 2.41 2dw3A7 GLN 60 HG2 -0.01 -0.07 0.00 -0.04 2.40 2.29 2dw3A7 GLN 60 HG3 -0.01 -0.06 -0.03 -0.04 2.39 2.25 2dw3A7 GLN 60 HE21 -0.00 -0.07 -0.02 -0.04 6.97 6.84 2dw3A7 GLN 60 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 2dw3A7 ALA 61 H -0.01 -0.02 0.08 -0.55 8.40 7.91 2dw3A7 ALA 61 HA -0.01 -0.09 0.34 -0.75 4.34 3.83 2dw3A7 ALA 61 HB3 -0.01 0.04 -0.02 -0.04 1.41 1.38 2dw3A7 PRO 62 HA -0.01 0.26 0.30 -0.51 4.44 4.48 2dw3A7 PRO 62 HB2 -0.01 0.04 -0.10 -0.04 2.28 2.17 2dw3A7 PRO 62 HB3 -0.01 0.06 -0.05 -0.04 2.02 1.98 2dw3A7 PRO 62 HG2 -0.01 0.02 -0.00 -0.04 2.03 1.99 2dw3A7 PRO 62 HG3 -0.01 -0.01 -0.00 -0.04 2.03 1.97 2dw3A7 PRO 62 HD2 -0.01 0.03 0.14 -0.04 3.68 3.80 2dw3A7 PRO 62 HD3 -0.01 -0.05 -0.15 -0.04 3.65 3.40 2dw3A7 ALA 63 H -0.01 -0.01 -0.21 -0.55 8.40 7.62 2dw3A7 ALA 63 HA -0.01 0.06 0.38 -0.75 4.34 4.02 2dw3A7 ALA 63 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.36 2dw3A7 PRO 64 HA -0.01 -0.06 0.28 -0.51 4.44 4.14 2dw3A7 PRO 64 HB2 -0.01 0.08 0.13 -0.04 2.28 2.44 2dw3A7 PRO 64 HB3 -0.01 -0.07 0.06 -0.04 2.02 1.96 2dw3A7 PRO 64 HG2 -0.01 0.49 0.08 -0.04 2.03 2.55 2dw3A7 PRO 64 HG3 -0.01 -0.07 0.06 -0.04 2.03 1.98 2dw3A7 PRO 64 HD2 -0.01 -0.18 -0.50 -0.04 3.68 2.95 2dw3A7 PRO 64 HD3 -0.01 0.03 0.02 -0.04 3.65 3.64 2dw3A7 ASN 65 H -0.01 0.26 0.40 -0.55 8.53 8.63 2dw3A7 ASN 65 HA -0.01 0.20 0.66 -0.75 4.76 4.86 2dw3A7 ASN 65 HB2 -0.01 -0.02 0.22 -0.04 2.88 3.03 2dw3A7 ASN 65 HB3 -0.01 -0.05 0.02 -0.04 2.79 2.71 2dw3A7 ASN 65 HD21 -0.01 -0.05 0.03 -0.04 7.03 6.96 2dw3A7 ASN 65 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.69 2dw3A7 ILE 66 H -0.01 0.14 0.02 -0.55 8.25 7.85 2dw3A7 ILE 66 HA -0.00 0.05 0.47 -0.75 4.18 3.94 2dw3A7 ILE 66 HB -0.00 0.21 -0.07 -0.04 1.89 1.99 2dw3A7 ILE 66 HG12 -0.00 -0.06 -0.03 -0.04 1.49 1.36 2dw3A7 ILE 66 HG13 -0.00 -0.03 -0.10 -0.04 1.21 1.03 2dw3A7 ILE 66 HG23 -0.01 0.00 0.02 -0.04 0.93 0.90 2dw3A7 ILE 66 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 2dw3A7 THR 67 H -0.00 0.11 0.02 -0.55 8.28 7.86 2dw3A7 THR 67 HA -0.00 0.03 0.30 -0.75 4.39 3.97 2dw3A7 THR 67 HB 0.00 -0.10 0.21 -0.04 4.32 4.39 2dw3A7 THR 67 HG23 0.00 0.01 -0.00 -0.04 1.22 1.19 2dw3A7 GLY 68 H -0.00 0.05 0.20 -0.55 8.43 8.14 2dw3A7 GLY 68 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 2dw3A7 GLY 68 HA3 -0.02 0.25 0.90 -0.51 4.01 4.63 2dw3A7 ALA 69 H -0.05 0.32 0.24 -0.55 8.40 8.37 2dw3A7 ALA 69 HA -0.06 0.12 0.35 -0.75 4.34 3.99 2dw3A7 ALA 69 HB3 -0.11 -0.03 0.03 -0.04 1.41 1.26 2dw3A7 LEU 70 H -0.13 0.08 0.06 -0.55 8.37 7.83 2dw3A7 LEU 70 HA -0.15 0.08 0.41 -0.75 4.35 3.94 2dw3A7 LEU 70 HB2 -0.06 0.13 -0.34 -0.04 1.64 1.32 2dw3A7 LEU 70 HB3 -0.05 -0.00 0.13 -0.04 1.64 1.68 2dw3A7 LEU 70 HG -0.06 -0.01 0.12 -0.04 1.64 1.66 2dw3A7 LEU 70 HD13 -0.03 0.00 0.04 -0.04 0.93 0.90 2dw3A7 LEU 70 HD23 -0.02 -0.00 0.06 -0.04 0.89 0.88 2dw3A7 GLU 71 H -0.27 0.02 0.07 -0.55 8.60 7.87 2dw3A7 GLU 71 HA -0.02 0.12 0.45 -0.75 4.29 4.09 2dw3A7 GLU 71 HB2 -0.05 -0.01 -0.40 -0.04 2.09 1.59 2dw3A7 GLU 71 HB3 -0.05 0.04 0.01 -0.04 1.99 1.95 2dw3A7 GLU 71 HG2 0.07 0.00 0.09 -0.04 2.34 2.46 2dw3A7 GLU 71 HG3 0.01 0.06 0.14 -0.04 2.34 2.51 2dw3A7 HIS 72 H -0.12 -0.02 0.14 -0.55 8.41 7.87 2dw3A7 HIS 72 HA -0.08 0.04 0.36 -0.75 4.63 4.19 2dw3A7 HIS 72 HB2 -0.31 0.25 -0.33 -0.04 3.26 2.84 2dw3A7 HIS 72 HB3 -0.12 -0.21 0.23 -0.04 3.20 3.05 2dw3A7 HIS 72 HD2 -0.02 0.02 0.07 -0.04 6.97 7.00 2dw3A7 HIS 72 HE1 -0.03 0.05 -0.03 -0.04 7.75 7.70 2dw3A7 HIS 73 H 0.16 0.08 0.18 -0.55 8.41 8.29 2dw3A7 HIS 73 HA 0.02 0.17 0.52 -0.75 4.63 4.59 2dw3A7 HIS 73 HB2 0.04 -0.05 0.19 -0.04 3.26 3.39 2dw3A7 HIS 73 HB3 0.10 0.02 0.02 -0.04 3.20 3.29 2dw3A7 HIS 73 HD2 0.01 -0.03 0.04 -0.04 6.97 6.95 2dw3A7 HIS 73 HE1 0.05 0.02 0.00 -0.04 7.75 7.78 2dw3A7 HIS 74 H 0.06 -0.02 0.01 -0.55 8.41 7.92 2dw3A7 HIS 74 HA 0.08 0.00 0.25 -0.75 4.63 4.21 2dw3A7 HIS 74 HB2 0.02 0.18 -0.50 -0.04 3.26 2.93 2dw3A7 HIS 74 HB3 0.02 -0.02 0.23 -0.04 3.20 3.38 2dw3A7 HIS 74 HD2 0.01 0.02 -0.03 -0.04 6.97 6.93 2dw3A7 HIS 74 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.67 2dw3A7 HIS 75 H 0.21 -0.09 -0.29 -0.55 8.41 7.70 2dw3A7 HIS 75 HA 0.05 0.13 0.44 -0.75 4.63 4.49 2dw3A7 HIS 75 HB2 0.00 -0.10 0.07 -0.04 3.26 3.20 2dw3A7 HIS 75 HB3 -0.06 -0.01 0.02 -0.04 3.20 3.11 2dw3A7 HIS 75 HD2 -0.14 0.01 -0.06 -0.04 6.97 6.73 2dw3A7 HIS 75 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 2dw3A7 HIS 76 H 0.12 0.33 0.26 -0.55 8.41 8.57 2dw3A7 HIS 76 HA 0.00 0.02 0.56 -0.75 4.63 4.47 2dw3A7 HIS 76 HB2 0.07 0.06 -0.38 -0.04 3.26 2.97 2dw3A7 HIS 76 HB3 0.04 0.06 -0.05 -0.04 3.20 3.21 2dw3A7 HIS 76 HD2 0.04 0.03 0.00 -0.04 6.97 7.00 2dw3A7 HIS 76 HE1 0.04 0.01 -0.02 -0.04 7.75 7.74 2dw3A7 HIS 77 H -0.34 0.12 0.04 -0.55 8.41 7.68 2dw3A7 HIS 77 HA 0.08 0.26 0.73 -0.75 4.63 4.94 2dw3A7 HIS 77 HB2 -0.09 -0.01 0.07 -0.04 3.26 3.20 2dw3A7 HIS 77 HB3 -0.01 0.03 0.07 -0.04 3.20 3.25 2dw3A7 HIS 77 HD2 0.05 0.08 0.01 -0.04 6.97 7.07 2dw3A7 HIS 77 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.68