============================================================================= 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 -9.115 -46.714 17.869 -99.200 -91.000 HIS 9 0.900 -0.487 -41.335 13.315 -99.200 -91.000 TRP 21 1.040 0.570 -23.762 -0.432 -99.200 -91.000 TRP6 21 1.020 2.383 -23.852 1.074 -99.200 -91.000 PHE 24 1.000 -0.931 -20.479 7.665 -99.200 -91.000 TRP 32 1.040 1.699 -8.220 6.611 -99.200 -91.000 TRP6 32 1.020 3.605 -7.636 5.350 -99.200 -91.000 PHE 37 1.000 1.105 -1.591 -2.464 -99.200 -91.000 PHE 38 1.000 -6.465 -1.657 -3.423 -99.200 -91.000 PHE 46 1.000 -9.408 10.871 -1.404 -99.200 -91.000 PHE 47 1.000 -8.042 12.074 6.215 -99.200 -91.000 HIS 72 0.900 -6.021 41.077 -17.247 -99.200 -91.000 HIS 73 0.900 0.074 39.355 -18.791 -99.200 -91.000 HIS 74 0.900 2.591 44.520 -12.834 -99.200 -91.000 HIS 75 0.900 5.886 47.178 -19.436 -99.200 -91.000 HIS 76 0.900 4.006 49.877 -11.134 -99.200 -91.000 HIS 77 0.900 7.800 52.040 -19.474 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dw3A1 ALA 1 HA -0.13 -0.10 0.19 -0.75 4.34 3.55 2dw3A1 ALA 1 HB3 -0.32 0.01 0.02 -0.04 1.41 1.07 2dw3A1 ASP 2 H -0.13 0.01 -0.05 -0.55 8.40 7.69 2dw3A1 ASP 2 HA -0.25 0.17 0.51 -0.75 4.63 4.30 2dw3A1 ASP 2 HB2 -0.11 0.18 -0.29 -0.04 2.71 2.45 2dw3A1 ASP 2 HB3 -0.05 -0.22 0.10 -0.04 2.70 2.48 2dw3A1 LYS 3 H -0.01 0.13 0.15 -0.55 8.42 8.13 2dw3A1 LYS 3 HA 0.06 0.17 0.78 -0.75 4.32 4.58 2dw3A1 LYS 3 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 2dw3A1 LYS 3 HB3 0.02 -0.01 0.08 -0.04 1.79 1.84 2dw3A1 LYS 3 HG2 0.02 -0.01 -0.04 -0.04 1.46 1.39 2dw3A1 LYS 3 HG3 0.03 0.01 0.13 -0.04 1.46 1.59 2dw3A1 LYS 3 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 2dw3A1 LYS 3 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 2dw3A1 LYS 3 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 2dw3A1 LYS 3 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 2dw3A1 THR 4 H 0.03 -0.00 0.06 -0.55 8.28 7.83 2dw3A1 THR 4 HA 0.05 0.05 0.50 -0.75 4.39 4.24 2dw3A1 THR 4 HB 0.05 0.03 0.12 -0.04 4.32 4.48 2dw3A1 THR 4 HG23 0.04 0.02 -0.03 -0.04 1.22 1.20 2dw3A1 ILE 5 H 0.06 0.14 0.20 -0.55 8.25 8.11 2dw3A1 ILE 5 HA 0.03 0.01 0.31 -0.75 4.18 3.78 2dw3A1 ILE 5 HB 0.10 0.13 0.01 -0.04 1.89 2.09 2dw3A1 ILE 5 HG12 0.05 -0.12 -0.17 -0.04 1.49 1.21 2dw3A1 ILE 5 HG13 0.03 0.03 -0.04 -0.04 1.21 1.19 2dw3A1 ILE 5 HG23 -0.03 0.00 0.07 -0.04 0.93 0.92 2dw3A1 ILE 5 HD13 0.01 0.01 0.05 -0.04 0.88 0.91 2dw3A1 PHE 6 H 0.13 0.12 -0.33 -0.55 8.34 7.71 2dw3A1 PHE 6 HA -0.00 0.09 0.52 -0.75 4.62 4.47 2dw3A1 PHE 6 HB2 0.00 -0.09 -0.70 -0.04 3.15 2.33 2dw3A1 PHE 6 HB3 0.00 0.22 -0.12 -0.04 3.06 3.12 2dw3A1 PHE 6 HD2 -0.00 0.07 -0.18 -0.04 7.28 7.12 2dw3A1 PHE 6 HE2 -0.01 -0.04 -0.03 -0.04 7.38 7.26 2dw3A1 PHE 6 HZ -0.01 -0.04 -0.03 -0.04 7.32 7.21 2dw3A1 ASN 7 H 0.20 0.34 0.11 -0.55 8.53 8.63 2dw3A1 ASN 7 HA 0.09 -0.01 0.47 -0.75 4.76 4.55 2dw3A1 ASN 7 HB2 0.05 -0.10 -0.38 -0.04 2.88 2.41 2dw3A1 ASN 7 HB3 0.05 -0.02 0.28 -0.04 2.79 3.06 2dw3A1 ASN 7 HD21 0.04 -0.03 0.04 -0.04 7.03 7.05 2dw3A1 ASN 7 HD22 0.03 -0.03 0.03 -0.04 7.74 7.73 2dw3A1 ASP 8 H 0.07 0.42 0.23 -0.55 8.40 8.57 2dw3A1 ASP 8 HA 0.02 -0.07 0.37 -0.75 4.63 4.20 2dw3A1 ASP 8 HB2 0.21 -0.01 -0.44 -0.04 2.71 2.42 2dw3A1 ASP 8 HB3 0.11 0.08 0.03 -0.04 2.70 2.88 2dw3A1 HIS 9 H -0.08 0.04 0.08 -0.55 8.41 7.91 2dw3A1 HIS 9 HA 0.01 -0.03 0.39 -0.75 4.63 4.25 2dw3A1 HIS 9 HB2 0.02 0.50 -0.02 -0.04 3.26 3.71 2dw3A1 HIS 9 HB3 0.01 -0.25 0.10 -0.04 3.20 3.01 2dw3A1 HIS 9 HD2 0.01 -0.07 0.08 -0.04 6.97 6.94 2dw3A1 HIS 9 HE1 0.01 0.03 -0.02 -0.04 7.75 7.73 2dw3A1 LEU 10 H 0.15 0.10 0.14 -0.55 8.37 8.21 2dw3A1 LEU 10 HA 0.04 0.17 0.43 -0.75 4.35 4.23 2dw3A1 LEU 10 HB2 0.05 -0.04 0.15 -0.04 1.64 1.76 2dw3A1 LEU 10 HB3 0.02 -0.01 -0.09 -0.04 1.64 1.53 2dw3A1 LEU 10 HG 0.02 0.04 0.01 -0.04 1.64 1.67 2dw3A1 LEU 10 HD13 0.03 0.00 -0.04 -0.04 0.93 0.88 2dw3A1 LEU 10 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 2dw3A1 ASN 11 H 0.06 0.02 -0.10 -0.55 8.53 7.96 2dw3A1 ASN 11 HA -0.01 0.04 0.26 -0.75 4.76 4.30 2dw3A1 ASN 11 HB2 0.04 0.17 -0.57 -0.04 2.88 2.47 2dw3A1 ASN 11 HB3 0.01 -0.07 0.24 -0.04 2.79 2.93 2dw3A1 ASN 11 HD21 0.01 -0.03 0.04 -0.04 7.03 7.00 2dw3A1 ASN 11 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 2dw3A1 THR 12 H 0.00 -0.01 -0.33 -0.55 8.28 7.40 2dw3A1 THR 12 HA -0.02 0.00 0.29 -0.75 4.39 3.91 2dw3A1 THR 12 HB -0.02 0.03 0.24 -0.04 4.32 4.53 2dw3A1 THR 12 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.07 2dw3A1 ASN 13 H -0.01 0.75 0.27 -0.55 8.53 9.00 2dw3A1 ASN 13 HA -0.00 0.06 0.43 -0.75 4.76 4.49 2dw3A1 ASN 13 HB2 0.01 0.24 -0.42 -0.04 2.88 2.66 2dw3A1 ASN 13 HB3 0.00 -0.21 0.22 -0.04 2.79 2.76 2dw3A1 ASN 13 HD21 0.01 0.02 0.00 -0.04 7.03 7.02 2dw3A1 ASN 13 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 2dw3A1 PRO 14 HA -0.03 0.10 0.36 -0.51 4.44 4.35 2dw3A1 PRO 14 HB2 -0.01 0.03 0.06 -0.04 2.28 2.31 2dw3A1 PRO 14 HB3 -0.03 0.07 0.09 -0.04 2.02 2.11 2dw3A1 PRO 14 HG2 -0.02 0.09 0.10 -0.04 2.03 2.16 2dw3A1 PRO 14 HG3 -0.03 0.08 0.08 -0.04 2.03 2.12 2dw3A1 PRO 14 HD2 -0.01 0.11 0.23 -0.04 3.68 3.97 2dw3A1 PRO 14 HD3 -0.02 0.17 0.23 -0.04 3.65 3.98 2dw3A1 LYS 15 H -0.00 0.17 -0.14 -0.55 8.42 7.90 2dw3A1 LYS 15 HA 0.01 0.07 0.39 -0.75 4.32 4.04 2dw3A1 LYS 15 HB2 0.01 0.02 0.11 -0.04 1.87 1.96 2dw3A1 LYS 15 HB3 0.01 0.03 0.01 -0.04 1.79 1.80 2dw3A1 LYS 15 HG2 0.02 -0.01 0.00 -0.04 1.46 1.42 2dw3A1 LYS 15 HG3 0.01 0.02 0.05 -0.04 1.46 1.49 2dw3A1 LYS 15 HD2 0.01 0.01 -0.00 -0.04 1.69 1.66 2dw3A1 LYS 15 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 2dw3A1 LYS 15 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2dw3A1 LYS 15 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 2dw3A1 THR 16 H 0.01 0.17 -0.33 -0.55 8.28 7.58 2dw3A1 THR 16 HA 0.02 0.05 0.49 -0.75 4.39 4.20 2dw3A1 THR 16 HB 0.01 0.26 0.14 -0.04 4.32 4.68 2dw3A1 THR 16 HG23 0.02 -0.01 0.01 -0.04 1.22 1.19 2dw3A1 ASN 17 H -0.00 0.52 -0.01 -0.55 8.53 8.49 2dw3A1 ASN 17 HA 0.01 0.03 0.47 -0.75 4.76 4.52 2dw3A1 ASN 17 HB2 -0.04 0.05 0.16 -0.04 2.88 3.00 2dw3A1 ASN 17 HB3 -0.08 -0.04 -0.02 -0.04 2.79 2.62 2dw3A1 ASN 17 HD21 -0.02 0.10 0.08 -0.04 7.03 7.15 2dw3A1 ASN 17 HD22 -0.03 -0.08 0.03 -0.04 7.74 7.62 2dw3A1 LEU 18 H 0.01 0.77 -0.07 -0.55 8.37 8.54 2dw3A1 LEU 18 HA 0.08 0.01 0.44 -0.75 4.35 4.13 2dw3A1 LEU 18 HB2 0.01 0.04 0.10 -0.04 1.64 1.76 2dw3A1 LEU 18 HB3 0.03 0.08 0.14 -0.04 1.64 1.85 2dw3A1 LEU 18 HG 0.07 -0.05 0.05 -0.04 1.64 1.67 2dw3A1 LEU 18 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 2dw3A1 LEU 18 HD23 0.05 -0.00 -0.15 -0.04 0.89 0.74 2dw3A1 ARG 19 H 0.05 0.50 -0.16 -0.55 8.46 8.30 2dw3A1 ARG 19 HA 0.07 0.01 0.44 -0.75 4.34 4.11 2dw3A1 ARG 19 HB2 0.04 0.17 0.23 -0.04 1.90 2.30 2dw3A1 ARG 19 HB3 0.05 -0.02 -0.01 -0.04 1.80 1.79 2dw3A1 ARG 19 HG2 0.03 -0.01 0.04 -0.04 1.67 1.69 2dw3A1 ARG 19 HG3 0.04 -0.04 0.07 -0.04 1.67 1.69 2dw3A1 ARG 19 HD2 0.04 -0.08 0.01 -0.04 3.22 3.15 2dw3A1 ARG 19 HD3 0.03 0.51 0.20 -0.04 3.22 3.92 2dw3A1 LEU 20 H 0.08 0.51 -0.22 -0.55 8.37 8.19 2dw3A1 LEU 20 HA 0.09 0.01 0.45 -0.75 4.35 4.15 2dw3A1 LEU 20 HB2 0.04 0.24 0.25 -0.04 1.64 2.13 2dw3A1 LEU 20 HB3 0.03 -0.00 0.02 -0.04 1.64 1.65 2dw3A1 LEU 20 HG -0.04 -0.05 0.07 -0.04 1.64 1.58 2dw3A1 LEU 20 HD13 0.03 0.04 0.02 -0.04 0.93 0.98 2dw3A1 LEU 20 HD23 -0.09 -0.01 0.00 -0.04 0.89 0.75 2dw3A1 TRP 21 H 0.27 0.66 -0.08 -0.55 7.97 8.27 2dw3A1 TRP 21 HA -0.03 0.01 0.45 -0.75 4.62 4.29 2dw3A1 TRP 21 HB2 -0.03 0.17 0.19 -0.04 3.23 3.51 2dw3A1 TRP 21 HB3 -0.00 0.03 0.16 -0.04 3.23 3.37 2dw3A1 TRP 21 HD1 0.00 0.01 -0.06 -0.04 7.22 7.13 2dw3A1 TRP 21 HE1 -0.00 0.00 -0.01 -0.04 10.20 10.15 2dw3A1 TRP 21 HE3 -0.10 0.00 0.00 -0.04 7.59 7.46 2dw3A1 TRP 21 HZ2 -0.01 0.01 -0.00 -0.04 7.44 7.39 2dw3A1 TRP 21 HZ3 -0.08 0.00 -0.00 -0.04 7.13 7.00 2dw3A1 TRP 21 HH2 -0.03 0.01 -0.00 -0.04 7.19 7.13 2dw3A1 VAL 22 H 0.22 0.69 0.01 -0.55 8.24 8.62 2dw3A1 VAL 22 HA 0.04 -0.00 0.43 -0.75 4.13 3.85 2dw3A1 VAL 22 HB 0.08 0.06 0.12 -0.04 2.12 2.34 2dw3A1 VAL 22 HG13 0.04 -0.02 -0.02 -0.04 0.97 0.94 2dw3A1 VAL 22 HG23 0.13 -0.02 0.07 -0.04 0.95 1.09 2dw3A1 ALA 23 H 0.10 0.60 -0.24 -0.55 8.40 8.31 2dw3A1 ALA 23 HA 0.05 -0.01 0.44 -0.75 4.34 4.07 2dw3A1 ALA 23 HB3 0.12 0.03 0.15 -0.04 1.41 1.68 2dw3A1 PHE 24 H 0.23 0.67 -0.07 -0.55 8.34 8.62 2dw3A1 PHE 24 HA -0.09 -0.02 0.49 -0.75 4.62 4.25 2dw3A1 PHE 24 HB2 -0.19 0.26 0.26 -0.04 3.15 3.44 2dw3A1 PHE 24 HB3 -0.28 -0.04 0.00 -0.04 3.06 2.71 2dw3A1 PHE 24 HD2 -0.10 -0.00 0.03 -0.04 7.28 7.17 2dw3A1 PHE 24 HE2 -0.03 -0.01 0.01 -0.04 7.38 7.31 2dw3A1 PHE 24 HZ -0.02 -0.00 0.01 -0.04 7.32 7.27 2dw3A1 GLN 25 H -0.11 0.67 -0.06 -0.55 8.47 8.43 2dw3A1 GLN 25 HA -0.17 -0.00 0.43 -0.75 4.36 3.87 2dw3A1 GLN 25 HB2 -0.36 0.08 0.14 -0.04 2.15 1.97 2dw3A1 GLN 25 HB3 -0.10 0.05 0.16 -0.04 2.02 2.09 2dw3A1 GLN 25 HG2 -0.10 -0.07 0.04 -0.04 2.40 2.23 2dw3A1 GLN 25 HG3 -0.15 -0.00 0.02 -0.04 2.39 2.22 2dw3A1 GLN 25 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 2dw3A1 GLN 25 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.65 2dw3A1 MET 26 H -0.03 0.69 -0.11 -0.55 8.47 8.48 2dw3A1 MET 26 HA -0.03 -0.01 0.49 -0.75 4.52 4.22 2dw3A1 MET 26 HB2 -0.00 0.11 0.21 -0.04 2.15 2.42 2dw3A1 MET 26 HB3 -0.01 -0.06 0.03 -0.04 2.03 1.96 2dw3A1 MET 26 HG2 -0.00 0.03 0.13 -0.04 2.63 2.75 2dw3A1 MET 26 HG3 0.01 -0.04 0.02 -0.04 2.56 2.51 2dw3A1 MET 26 HE3 0.01 -0.00 0.00 -0.04 2.10 2.06 2dw3A1 MET 27 H -0.04 0.69 -0.03 -0.55 8.47 8.54 2dw3A1 MET 27 HA -0.04 0.01 0.46 -0.75 4.52 4.20 2dw3A1 MET 27 HB2 -0.14 0.17 0.28 -0.04 2.15 2.43 2dw3A1 MET 27 HB3 -0.14 -0.04 0.03 -0.04 2.03 1.84 2dw3A1 MET 27 HG2 -0.05 -0.04 0.05 -0.04 2.63 2.54 2dw3A1 MET 27 HG3 -0.03 -0.04 0.08 -0.04 2.56 2.53 2dw3A1 MET 27 HE3 -0.05 -0.01 -0.00 -0.04 2.10 1.99 2dw3A1 LYS 28 H -0.15 0.61 0.10 -0.55 8.42 8.43 2dw3A1 LYS 28 HA -0.06 -0.02 0.47 -0.75 4.32 3.96 2dw3A1 LYS 28 HB2 -0.22 0.21 0.23 -0.04 1.87 2.05 2dw3A1 LYS 28 HB3 -0.14 0.00 0.00 -0.04 1.79 1.61 2dw3A1 LYS 28 HG2 -0.27 -0.02 0.05 -0.04 1.46 1.17 2dw3A1 LYS 28 HG3 -0.22 -0.03 0.08 -0.04 1.46 1.25 2dw3A1 LYS 28 HD2 -0.35 -0.01 0.04 -0.04 1.69 1.33 2dw3A1 LYS 28 HD3 -0.20 0.02 0.02 -0.04 1.68 1.49 2dw3A1 LYS 28 HE2 -0.26 -0.00 0.01 -0.04 2.99 2.69 2dw3A1 LYS 28 HE3 -0.27 -0.01 0.02 -0.04 2.99 2.68 2dw3A1 GLY 29 H -0.06 0.40 -0.22 -0.55 8.43 8.01 2dw3A1 GLY 29 HA2 0.02 -0.04 0.46 -0.51 4.01 3.94 2dw3A1 GLY 29 HA3 -0.02 0.21 0.42 -0.51 4.01 4.10 2dw3A1 ALA 30 H -0.01 0.48 0.09 -0.55 8.40 8.41 2dw3A1 ALA 30 HA -0.01 -0.05 0.46 -0.75 4.34 3.98 2dw3A1 ALA 30 HB3 -0.02 0.10 0.15 -0.04 1.41 1.60 2dw3A1 GLY 31 H 0.02 0.50 -0.07 -0.55 8.43 8.33 2dw3A1 GLY 31 HA2 0.02 -0.01 0.41 -0.51 4.01 3.92 2dw3A1 GLY 31 HA3 0.04 0.13 0.39 -0.51 4.01 4.06 2dw3A1 TRP 32 H 0.21 0.35 0.04 -0.55 7.97 8.02 2dw3A1 TRP 32 HA -0.02 -0.02 0.44 -0.75 4.62 4.27 2dw3A1 TRP 32 HB2 -0.05 -0.00 0.26 -0.04 3.23 3.39 2dw3A1 TRP 32 HB3 -0.04 0.03 0.22 -0.04 3.23 3.39 2dw3A1 TRP 32 HD1 -0.03 -0.01 0.05 -0.04 7.22 7.18 2dw3A1 TRP 32 HE1 -0.02 -0.00 0.02 -0.04 10.20 10.16 2dw3A1 TRP 32 HE3 -0.04 0.03 -0.06 -0.04 7.59 7.47 2dw3A1 TRP 32 HZ2 -0.01 -0.00 0.00 -0.04 7.44 7.39 2dw3A1 TRP 32 HZ3 -0.04 -0.00 -0.02 -0.04 7.13 7.03 2dw3A1 TRP 32 HH2 -0.01 -0.00 -0.01 -0.04 7.19 7.13 2dw3A1 ALA 33 H 0.28 0.44 0.07 -0.55 8.40 8.64 2dw3A1 ALA 33 HA 0.02 -0.03 0.43 -0.75 4.34 4.00 2dw3A1 ALA 33 HB3 0.06 -0.01 0.18 -0.04 1.41 1.60 2dw3A1 GLY 34 H 0.03 0.37 0.05 -0.55 8.43 8.33 2dw3A1 GLY 34 HA2 0.03 -0.08 0.46 -0.51 4.01 3.91 2dw3A1 GLY 34 HA3 -0.03 0.11 0.41 -0.51 4.01 3.98 2dw3A1 GLY 35 H 0.02 0.55 -0.18 -0.55 8.43 8.27 2dw3A1 GLY 35 HA2 0.03 -0.06 0.46 -0.51 4.01 3.92 2dw3A1 GLY 35 HA3 -0.01 0.19 0.44 -0.51 4.01 4.12 2dw3A1 VAL 36 H -0.15 0.69 0.11 -0.55 8.24 8.34 2dw3A1 VAL 36 HA -0.13 -0.04 0.49 -0.75 4.13 3.70 2dw3A1 VAL 36 HB -0.42 0.07 0.19 -0.04 2.12 1.92 2dw3A1 VAL 36 HG13 -0.27 -0.03 -0.01 -0.04 0.97 0.62 2dw3A1 VAL 36 HG23 -0.71 -0.03 0.14 -0.04 0.95 0.31 2dw3A1 PHE 37 H 0.07 0.60 0.03 -0.55 8.34 8.49 2dw3A1 PHE 37 HA -0.04 -0.02 0.44 -0.75 4.62 4.24 2dw3A1 PHE 37 HB2 -0.03 0.15 0.23 -0.04 3.15 3.45 2dw3A1 PHE 37 HB3 0.08 -0.06 0.15 -0.04 3.06 3.18 2dw3A1 PHE 37 HD2 0.04 -0.01 0.00 -0.04 7.28 7.27 2dw3A1 PHE 37 HE2 0.04 -0.01 -0.01 -0.04 7.38 7.36 2dw3A1 PHE 37 HZ 0.03 -0.00 -0.01 -0.04 7.32 7.30 2dw3A1 PHE 38 H 0.32 0.40 0.06 -0.55 8.34 8.57 2dw3A1 PHE 38 HA -0.11 -0.02 0.44 -0.75 4.62 4.18 2dw3A1 PHE 38 HB2 0.03 0.22 0.29 -0.04 3.15 3.65 2dw3A1 PHE 38 HB3 -0.02 -0.01 0.01 -0.04 3.06 3.00 2dw3A1 PHE 38 HD2 0.00 -0.01 -0.01 -0.04 7.28 7.22 2dw3A1 PHE 38 HE2 0.01 -0.01 -0.00 -0.04 7.38 7.34 2dw3A1 PHE 38 HZ 0.01 -0.01 0.00 -0.04 7.32 7.28 2dw3A1 GLY 39 H 0.10 0.50 -0.11 -0.55 8.43 8.37 2dw3A1 GLY 39 HA2 -0.02 -0.05 0.45 -0.51 4.01 3.88 2dw3A1 GLY 39 HA3 -0.01 0.19 0.44 -0.51 4.01 4.11 2dw3A1 THR 40 H -0.05 0.54 0.09 -0.55 8.28 8.31 2dw3A1 THR 40 HA -0.07 -0.05 0.49 -0.75 4.39 4.01 2dw3A1 THR 40 HB -0.07 0.05 0.21 -0.04 4.32 4.47 2dw3A1 THR 40 HG23 -0.05 -0.04 0.02 -0.04 1.22 1.11 2dw3A1 LEU 41 H -0.13 0.55 0.03 -0.55 8.37 8.27 2dw3A1 LEU 41 HA -0.13 -0.05 0.38 -0.75 4.35 3.79 2dw3A1 LEU 41 HB2 -0.36 0.71 0.29 -0.04 1.64 2.24 2dw3A1 LEU 41 HB3 -0.30 -0.04 -0.02 -0.04 1.64 1.24 2dw3A1 LEU 41 HG -0.55 -0.03 0.03 -0.04 1.64 1.05 2dw3A1 LEU 41 HD13 -0.15 -0.02 0.04 -0.04 0.93 0.76 2dw3A1 LEU 41 HD23 -0.25 -0.02 0.06 -0.04 0.89 0.63 2dw3A1 LEU 42 H -0.17 0.51 -0.35 -0.55 8.37 7.82 2dw3A1 LEU 42 HA -0.11 -0.02 0.52 -0.75 4.35 3.99 2dw3A1 LEU 42 HB2 -0.17 0.45 0.29 -0.04 1.64 2.17 2dw3A1 LEU 42 HB3 -0.14 -0.07 0.02 -0.04 1.64 1.40 2dw3A1 LEU 42 HG -0.23 -0.07 0.08 -0.04 1.64 1.37 2dw3A1 LEU 42 HD13 -0.58 -0.04 0.03 -0.04 0.93 0.31 2dw3A1 LEU 42 HD23 -0.33 -0.03 0.02 -0.04 0.89 0.51 2dw3A1 LEU 43 H -0.08 0.65 0.05 -0.55 8.37 8.44 2dw3A1 LEU 43 HA -0.07 0.02 0.51 -0.75 4.35 4.06 2dw3A1 LEU 43 HB2 -0.09 0.21 0.23 -0.04 1.64 1.95 2dw3A1 LEU 43 HB3 -0.08 -0.10 0.25 -0.04 1.64 1.67 2dw3A1 LEU 43 HG -0.14 -0.02 0.03 -0.04 1.64 1.47 2dw3A1 LEU 43 HD13 -0.29 -0.00 -0.16 -0.04 0.93 0.43 2dw3A1 LEU 43 HD23 -0.20 -0.01 0.04 -0.04 0.89 0.68 2dw3A1 ILE 44 H -0.04 0.53 0.20 -0.55 8.25 8.39 2dw3A1 ILE 44 HA 0.06 0.01 0.44 -0.75 4.18 3.93 2dw3A1 ILE 44 HB 0.01 -0.03 0.05 -0.04 1.89 1.87 2dw3A1 ILE 44 HG12 -0.04 -0.05 -0.12 -0.04 1.49 1.24 2dw3A1 ILE 44 HG13 -0.04 -0.02 0.00 -0.04 1.21 1.12 2dw3A1 ILE 44 HG23 -0.02 -0.01 0.07 -0.04 0.93 0.92 2dw3A1 ILE 44 HD13 -0.03 -0.02 -0.11 -0.04 0.88 0.68 2dw3A1 GLY 45 H -0.01 0.36 -0.33 -0.55 8.43 7.90 2dw3A1 GLY 45 HA2 -0.01 -0.04 0.45 -0.51 4.01 3.90 2dw3A1 GLY 45 HA3 -0.02 0.30 0.43 -0.51 4.01 4.22 2dw3A1 PHE 46 H 0.16 0.54 -0.00 -0.55 8.34 8.48 2dw3A1 PHE 46 HA -0.01 0.00 0.51 -0.75 4.62 4.37 2dw3A1 PHE 46 HB2 -0.03 0.02 0.24 -0.04 3.15 3.34 2dw3A1 PHE 46 HB3 0.05 0.10 0.20 -0.04 3.06 3.37 2dw3A1 PHE 46 HD2 0.04 0.01 -0.10 -0.04 7.28 7.20 2dw3A1 PHE 46 HE2 -0.00 -0.01 0.01 -0.04 7.38 7.34 2dw3A1 PHE 46 HZ -0.01 -0.00 0.02 -0.04 7.32 7.28 2dw3A1 PHE 47 H 0.34 0.61 -0.08 -0.55 8.34 8.65 2dw3A1 PHE 47 HA 0.10 0.02 0.50 -0.75 4.62 4.48 2dw3A1 PHE 47 HB2 0.05 0.43 0.23 -0.04 3.15 3.81 2dw3A1 PHE 47 HB3 0.02 -0.03 -0.00 -0.04 3.06 3.01 2dw3A1 PHE 47 HD2 0.08 -0.00 -0.01 -0.04 7.28 7.30 2dw3A1 PHE 47 HE2 0.03 -0.01 0.00 -0.04 7.38 7.36 2dw3A1 PHE 47 HZ 0.01 -0.01 0.01 -0.04 7.32 7.29 2dw3A1 ARG 48 H 0.12 0.57 -0.16 -0.55 8.46 8.44 2dw3A1 ARG 48 HA 0.00 -0.01 0.49 -0.75 4.34 4.08 2dw3A1 ARG 48 HB2 0.03 0.66 0.31 -0.04 1.90 2.86 2dw3A1 ARG 48 HB3 -0.01 -0.05 -0.00 -0.04 1.80 1.70 2dw3A1 ARG 48 HG2 0.00 -0.04 0.07 -0.04 1.67 1.66 2dw3A1 ARG 48 HG3 0.04 -0.05 0.07 -0.04 1.67 1.69 2dw3A1 ARG 48 HD2 0.01 -0.04 0.01 -0.04 3.22 3.15 2dw3A1 ARG 48 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 2dw3A1 VAL 49 H -0.06 0.53 -0.16 -0.55 8.24 8.00 2dw3A1 VAL 49 HA -0.09 -0.03 0.55 -0.75 4.13 3.80 2dw3A1 VAL 49 HB -0.11 0.03 0.15 -0.04 2.12 2.16 2dw3A1 VAL 49 HG13 -0.31 0.01 0.19 -0.04 0.97 0.82 2dw3A1 VAL 49 HG23 -0.14 -0.02 -0.01 -0.04 0.95 0.74 2dw3A1 VAL 50 H -0.28 0.57 0.04 -0.55 8.24 8.02 2dw3A1 VAL 50 HA -0.21 0.07 0.50 -0.75 4.13 3.74 2dw3A1 VAL 50 HB -0.23 0.03 0.14 -0.04 2.12 2.01 2dw3A1 VAL 50 HG13 -0.12 -0.02 0.01 -0.04 0.97 0.80 2dw3A1 VAL 50 HG23 -0.88 0.02 0.12 -0.04 0.95 0.17 2dw3A1 GLY 51 H -0.20 0.44 -0.09 -0.55 8.43 8.04 2dw3A1 GLY 51 HA2 -0.20 0.01 0.46 -0.51 4.01 3.77 2dw3A1 GLY 51 HA3 -0.22 0.06 0.38 -0.51 4.01 3.72 2dw3A1 ARG 52 H -0.09 0.32 -0.03 -0.55 8.46 8.11 2dw3A1 ARG 52 HA -0.06 0.07 0.55 -0.75 4.34 4.16 2dw3A1 ARG 52 HB2 -0.05 0.36 0.26 -0.04 1.90 2.43 2dw3A1 ARG 52 HB3 -0.04 -0.06 0.01 -0.04 1.80 1.67 2dw3A1 ARG 52 HG2 -0.03 0.01 0.02 -0.04 1.67 1.63 2dw3A1 ARG 52 HG3 -0.02 -0.05 0.06 -0.04 1.67 1.62 2dw3A1 ARG 52 HD2 -0.02 -0.06 0.01 -0.04 3.22 3.12 2dw3A1 ARG 52 HD3 -0.02 0.01 0.01 -0.04 3.22 3.17 2dw3A1 MET 53 H -0.10 0.13 -0.51 -0.55 8.47 7.44 2dw3A1 MET 53 HA -0.09 0.14 0.38 -0.75 4.52 4.20 2dw3A1 MET 53 HB2 -0.06 0.16 -0.45 -0.04 2.15 1.76 2dw3A1 MET 53 HB3 -0.05 -0.09 0.29 -0.04 2.03 2.14 2dw3A1 MET 53 HG2 -0.08 -0.03 0.09 -0.04 2.63 2.57 2dw3A1 MET 53 HG3 -0.07 0.09 -0.05 -0.04 2.56 2.49 2dw3A1 MET 53 HE3 -0.05 -0.01 0.02 -0.04 2.10 2.02 2dw3A1 LEU 54 H -0.07 0.10 -0.08 -0.55 8.37 7.78 2dw3A1 LEU 54 HA -0.04 -0.00 0.23 -0.75 4.35 3.79 2dw3A1 LEU 54 HB2 -0.05 0.04 0.06 -0.04 1.64 1.65 2dw3A1 LEU 54 HB3 -0.05 -0.01 0.07 -0.04 1.64 1.61 2dw3A1 LEU 54 HG -0.03 -0.05 -0.12 -0.04 1.64 1.39 2dw3A1 LEU 54 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.85 2dw3A1 LEU 54 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.76 2dw3A1 PRO 55 HA -0.04 -0.10 0.36 -0.51 4.44 4.15 2dw3A1 PRO 55 HB2 -0.05 0.02 0.11 -0.04 2.28 2.32 2dw3A1 PRO 55 HB3 -0.05 -0.05 0.08 -0.04 2.02 1.96 2dw3A1 PRO 55 HG2 -0.08 0.11 -0.01 -0.04 2.03 2.01 2dw3A1 PRO 55 HG3 -0.09 -0.04 0.03 -0.04 2.03 1.89 2dw3A1 PRO 55 HD2 -0.08 0.13 -0.05 -0.04 3.68 3.64 2dw3A1 PRO 55 HD3 -0.07 0.02 0.09 -0.04 3.65 3.65 2dw3A1 ILE 56 H -0.03 0.05 0.32 -0.55 8.25 8.05 2dw3A1 ILE 56 HA -0.02 -0.08 0.40 -0.75 4.18 3.73 2dw3A1 ILE 56 HB -0.03 0.26 0.08 -0.04 1.89 2.16 2dw3A1 ILE 56 HG12 -0.02 -0.03 0.01 -0.04 1.49 1.41 2dw3A1 ILE 56 HG13 -0.02 -0.13 -0.32 -0.04 1.21 0.69 2dw3A1 ILE 56 HG23 -0.02 -0.01 0.06 -0.04 0.93 0.92 2dw3A1 ILE 56 HD13 -0.02 0.00 -0.07 -0.04 0.88 0.75 2dw3A1 GLN 57 H -0.02 0.02 0.11 -0.55 8.47 8.04 2dw3A1 GLN 57 HA -0.02 -0.02 0.40 -0.75 4.36 3.96 2dw3A1 GLN 57 HB2 -0.03 0.44 0.06 -0.04 2.15 2.57 2dw3A1 GLN 57 HB3 -0.03 0.01 -0.03 -0.04 2.02 1.93 2dw3A1 GLN 57 HG2 -0.02 -0.06 0.00 -0.04 2.40 2.28 2dw3A1 GLN 57 HG3 -0.02 -0.06 -0.15 -0.04 2.39 2.11 2dw3A1 GLN 57 HE21 -0.02 -0.06 -0.03 -0.04 6.97 6.83 2dw3A1 GLN 57 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 2dw3A1 GLU 58 H -0.03 0.67 0.21 -0.55 8.60 8.90 2dw3A1 GLU 58 HA -0.03 0.26 0.28 -0.75 4.29 4.04 2dw3A1 GLU 58 HB2 -0.02 0.25 0.23 -0.04 2.09 2.51 2dw3A1 GLU 58 HB3 -0.02 -0.09 0.06 -0.04 1.99 1.90 2dw3A1 GLU 58 HG2 -0.03 -0.02 -0.06 -0.04 2.34 2.19 2dw3A1 GLU 58 HG3 -0.03 0.16 -0.28 -0.04 2.34 2.16 2dw3A1 ASN 59 H -0.02 0.26 0.17 -0.55 8.53 8.40 2dw3A1 ASN 59 HA -0.02 0.15 0.59 -0.75 4.76 4.73 2dw3A1 ASN 59 HB2 -0.02 0.13 -0.22 -0.04 2.88 2.73 2dw3A1 ASN 59 HB3 -0.02 -0.11 -0.01 -0.04 2.79 2.61 2dw3A1 ASN 59 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.90 2dw3A1 ASN 59 HD22 -0.01 -0.05 -0.08 -0.04 7.74 7.56 2dw3A1 GLN 60 H -0.02 0.05 0.11 -0.55 8.47 8.06 2dw3A1 GLN 60 HA -0.01 0.17 0.67 -0.75 4.36 4.44 2dw3A1 GLN 60 HB2 -0.01 -0.02 -0.03 -0.04 2.15 2.05 2dw3A1 GLN 60 HB3 -0.01 -0.20 0.21 -0.04 2.02 1.97 2dw3A1 GLN 60 HG2 -0.01 0.07 0.13 -0.04 2.40 2.55 2dw3A1 GLN 60 HG3 -0.01 0.02 -0.24 -0.04 2.39 2.12 2dw3A1 GLN 60 HE21 -0.01 0.03 -0.03 -0.04 6.97 6.92 2dw3A1 GLN 60 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.60 2dw3A1 ALA 61 H -0.01 0.22 0.09 -0.55 8.40 8.15 2dw3A1 ALA 61 HA -0.01 0.16 0.63 -0.75 4.34 4.36 2dw3A1 ALA 61 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.38 2dw3A1 PRO 62 HA -0.01 0.06 0.34 -0.51 4.44 4.32 2dw3A1 PRO 62 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.23 2dw3A1 PRO 62 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 2dw3A1 PRO 62 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 2dw3A1 PRO 62 HG3 -0.01 0.05 0.08 -0.04 2.03 2.10 2dw3A1 PRO 62 HD2 -0.01 0.10 0.21 -0.04 3.68 3.94 2dw3A1 PRO 62 HD3 -0.01 0.15 0.15 -0.04 3.65 3.89 2dw3A1 ALA 63 H -0.01 -0.08 -0.80 -0.55 8.40 6.95 2dw3A1 ALA 63 HA -0.01 0.08 0.42 -0.75 4.34 4.07 2dw3A1 ALA 63 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.40 2dw3A1 PRO 64 HA -0.01 0.08 0.37 -0.51 4.44 4.37 2dw3A1 PRO 64 HB2 -0.01 0.01 -0.07 -0.04 2.28 2.16 2dw3A1 PRO 64 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 2dw3A1 PRO 64 HG2 -0.01 0.02 0.08 -0.04 2.03 2.07 2dw3A1 PRO 64 HG3 -0.01 0.06 0.12 -0.04 2.03 2.15 2dw3A1 PRO 64 HD2 -0.01 0.06 0.21 -0.04 3.68 3.89 2dw3A1 PRO 64 HD3 -0.01 0.18 0.24 -0.04 3.65 4.02 2dw3A1 ASN 65 H -0.01 0.01 -0.62 -0.55 8.53 7.37 2dw3A1 ASN 65 HA -0.01 0.10 0.37 -0.75 4.76 4.47 2dw3A1 ASN 65 HB2 -0.01 0.25 -0.35 -0.04 2.88 2.73 2dw3A1 ASN 65 HB3 -0.01 -0.10 0.13 -0.04 2.79 2.76 2dw3A1 ASN 65 HD21 -0.01 0.43 0.02 -0.04 7.03 7.43 2dw3A1 ASN 65 HD22 -0.01 -0.12 0.04 -0.04 7.74 7.61 2dw3A1 ILE 66 H -0.01 0.61 0.37 -0.55 8.25 8.67 2dw3A1 ILE 66 HA -0.01 0.04 0.39 -0.75 4.18 3.85 2dw3A1 ILE 66 HB -0.02 0.17 0.21 -0.04 1.89 2.21 2dw3A1 ILE 66 HG12 -0.01 -0.02 -0.13 -0.04 1.49 1.29 2dw3A1 ILE 66 HG13 -0.01 0.08 -0.34 -0.04 1.21 0.90 2dw3A1 ILE 66 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.78 2dw3A1 ILE 66 HD13 -0.01 -0.05 -0.40 -0.04 0.88 0.38 2dw3A1 THR 67 H -0.01 0.68 -0.43 -0.55 8.28 7.97 2dw3A1 THR 67 HA -0.02 0.07 0.28 -0.75 4.39 3.97 2dw3A1 THR 67 HB -0.02 0.23 0.04 -0.04 4.32 4.53 2dw3A1 THR 67 HG23 -0.04 -0.01 -0.15 -0.04 1.22 0.98 2dw3A1 GLY 68 H -0.01 0.12 -0.06 -0.55 8.43 7.93 2dw3A1 GLY 68 HA2 -0.00 0.06 0.31 -0.51 4.01 3.86 2dw3A1 GLY 68 HA3 -0.00 0.08 0.82 -0.51 4.01 4.40 2dw3A1 ALA 69 H 0.02 0.09 0.07 -0.55 8.40 8.03 2dw3A1 ALA 69 HA -0.00 0.11 0.42 -0.75 4.34 4.11 2dw3A1 ALA 69 HB3 -0.01 0.03 -0.00 -0.04 1.41 1.38 2dw3A1 LEU 70 H 0.03 0.18 0.03 -0.55 8.37 8.05 2dw3A1 LEU 70 HA 0.16 0.01 0.50 -0.75 4.35 4.27 2dw3A1 LEU 70 HB2 -0.10 -0.21 0.12 -0.04 1.64 1.41 2dw3A1 LEU 70 HB3 -0.12 0.29 -0.00 -0.04 1.64 1.77 2dw3A1 LEU 70 HG 0.01 0.03 0.13 -0.04 1.64 1.77 2dw3A1 LEU 70 HD13 -0.19 0.01 -0.03 -0.04 0.93 0.68 2dw3A1 LEU 70 HD23 -0.08 0.03 -0.18 -0.04 0.89 0.62 2dw3A1 GLU 71 H 0.15 0.16 0.11 -0.55 8.60 8.47 2dw3A1 GLU 71 HA 0.07 0.13 0.50 -0.75 4.29 4.24 2dw3A1 GLU 71 HB2 0.06 0.08 0.01 -0.04 2.09 2.20 2dw3A1 GLU 71 HB3 0.04 0.03 0.10 -0.04 1.99 2.12 2dw3A1 GLU 71 HG2 0.04 0.03 0.04 -0.04 2.34 2.41 2dw3A1 GLU 71 HG3 0.17 -0.26 0.04 -0.04 2.34 2.25 2dw3A1 HIS 72 H 0.24 -0.07 -0.18 -0.55 8.41 7.85 2dw3A1 HIS 72 HA 0.16 0.13 0.34 -0.75 4.63 4.51 2dw3A1 HIS 72 HB2 0.06 0.06 -0.39 -0.04 3.26 2.94 2dw3A1 HIS 72 HB3 0.07 0.01 0.07 -0.04 3.20 3.31 2dw3A1 HIS 72 HD2 0.02 0.03 0.09 -0.04 6.97 7.07 2dw3A1 HIS 72 HE1 -0.02 -0.02 0.02 -0.04 7.75 7.69 2dw3A1 HIS 73 H 0.21 0.02 -0.06 -0.55 8.41 8.03 2dw3A1 HIS 73 HA -0.14 -0.02 0.43 -0.75 4.63 4.15 2dw3A1 HIS 73 HB2 -0.14 0.24 0.03 -0.04 3.26 3.35 2dw3A1 HIS 73 HB3 -0.12 0.02 0.05 -0.04 3.20 3.11 2dw3A1 HIS 73 HD2 -0.09 0.01 -0.02 -0.04 6.97 6.83 2dw3A1 HIS 73 HE1 -0.02 0.03 -0.05 -0.04 7.75 7.67 2dw3A1 HIS 74 H -0.43 0.11 0.16 -0.55 8.41 7.70 2dw3A1 HIS 74 HA 0.07 0.30 0.88 -0.75 4.63 5.12 2dw3A1 HIS 74 HB2 0.14 -0.03 0.05 -0.04 3.26 3.39 2dw3A1 HIS 74 HB3 0.08 0.02 -0.12 -0.04 3.20 3.13 2dw3A1 HIS 74 HD2 0.06 -0.10 -0.21 -0.04 6.97 6.68 2dw3A1 HIS 74 HE1 -0.06 0.12 -0.02 -0.04 7.75 7.75 2dw3A1 HIS 75 H 0.30 0.22 0.02 -0.55 8.41 8.41 2dw3A1 HIS 75 HA 0.03 0.06 0.69 -0.75 4.63 4.65 2dw3A1 HIS 75 HB2 0.01 0.02 -0.21 -0.04 3.26 3.04 2dw3A1 HIS 75 HB3 -0.00 0.02 0.05 -0.04 3.20 3.23 2dw3A1 HIS 75 HD2 -0.21 -0.17 0.07 -0.04 6.97 6.62 2dw3A1 HIS 75 HE1 -0.08 0.00 -0.01 -0.04 7.75 7.62 2dw3A1 HIS 76 H 0.36 0.16 0.08 -0.55 8.41 8.47 2dw3A1 HIS 76 HA 0.12 0.18 0.63 -0.75 4.63 4.81 2dw3A1 HIS 76 HB2 0.12 -0.01 0.10 -0.04 3.26 3.43 2dw3A1 HIS 76 HB3 0.08 0.03 -0.02 -0.04 3.20 3.25 2dw3A1 HIS 76 HD2 0.03 0.02 0.00 -0.04 6.97 6.98 2dw3A1 HIS 76 HE1 -0.09 0.00 -0.04 -0.04 7.75 7.57 2dw3A1 HIS 77 H 0.17 0.01 -0.12 -0.55 8.41 7.93 2dw3A1 HIS 77 HA 0.06 0.04 0.14 -0.75 4.63 4.11 2dw3A1 HIS 77 HB2 0.01 0.20 -0.50 -0.04 3.26 2.93 2dw3A1 HIS 77 HB3 0.00 0.01 0.10 -0.04 3.20 3.26 2dw3A1 HIS 77 HD2 -0.09 0.07 -0.15 -0.04 6.97 6.76 2dw3A1 HIS 77 HE1 -0.14 -0.00 -0.01 -0.04 7.75 7.55