============================================================================= 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 -4.597 -42.490 16.508 -99.200 -91.000 HIS 9 0.900 2.698 -37.984 14.864 -99.200 -91.000 TRP 21 1.040 1.677 -23.862 0.898 -99.200 -91.000 TRP6 21 1.020 2.731 -25.888 1.489 -99.200 -91.000 PHE 24 1.000 -1.985 -20.250 7.913 -99.200 -91.000 TRP 32 1.040 0.537 -9.471 6.829 -99.200 -91.000 TRP6 32 1.020 1.967 -7.705 7.461 -99.200 -91.000 PHE 37 1.000 0.378 -2.629 -1.834 -99.200 -91.000 PHE 38 1.000 -7.432 -2.276 -1.712 -99.200 -91.000 PHE 46 1.000 -10.172 9.238 0.178 -99.200 -91.000 PHE 47 1.000 -5.496 12.000 5.605 -99.200 -91.000 HIS 72 0.900 -17.465 52.203 6.005 -99.200 -91.000 HIS 73 0.900 -14.877 49.690 -1.908 -99.200 -91.000 HIS 74 0.900 -8.142 55.103 2.996 -99.200 -91.000 HIS 75 0.900 -11.984 55.989 -5.828 -99.200 -91.000 HIS 76 0.900 -11.558 59.940 2.111 -99.200 -91.000 HIS 77 0.900 -10.066 63.569 -2.369 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dw3A4 ALA 1 HA 0.01 -0.14 0.24 -0.75 4.34 3.70 2dw3A4 ALA 1 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 2dw3A4 ASP 2 H 0.01 0.09 0.10 -0.55 8.40 8.05 2dw3A4 ASP 2 HA 0.01 0.11 0.37 -0.75 4.63 4.37 2dw3A4 ASP 2 HB2 0.01 -0.05 0.13 -0.04 2.71 2.76 2dw3A4 ASP 2 HB3 0.01 -0.02 0.01 -0.04 2.70 2.66 2dw3A4 LYS 3 H 0.01 -0.01 -0.29 -0.55 8.42 7.58 2dw3A4 LYS 3 HA 0.02 -0.08 0.36 -0.75 4.32 3.87 2dw3A4 LYS 3 HB2 0.02 -0.02 0.06 -0.04 1.87 1.89 2dw3A4 LYS 3 HB3 0.03 0.06 -0.05 -0.04 1.79 1.78 2dw3A4 LYS 3 HG2 0.02 0.01 -0.01 -0.04 1.46 1.44 2dw3A4 LYS 3 HG3 0.02 -0.03 0.03 -0.04 1.46 1.44 2dw3A4 LYS 3 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 2dw3A4 LYS 3 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 2dw3A4 LYS 3 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2dw3A4 LYS 3 HE3 0.01 -0.00 0.03 -0.04 2.99 2.99 2dw3A4 THR 4 H 0.04 -0.06 0.24 -0.55 8.28 7.94 2dw3A4 THR 4 HA 0.10 0.07 0.46 -0.75 4.39 4.28 2dw3A4 THR 4 HB 0.05 -0.03 -0.03 -0.04 4.32 4.26 2dw3A4 THR 4 HG23 0.02 0.03 0.07 -0.04 1.22 1.30 2dw3A4 ILE 5 H 0.04 0.13 0.20 -0.55 8.25 8.08 2dw3A4 ILE 5 HA 0.00 0.06 0.35 -0.75 4.18 3.85 2dw3A4 ILE 5 HB -0.04 -0.09 0.10 -0.04 1.89 1.82 2dw3A4 ILE 5 HG12 -0.01 -0.05 -0.36 -0.04 1.49 1.03 2dw3A4 ILE 5 HG13 -0.03 0.40 -0.20 -0.04 1.21 1.34 2dw3A4 ILE 5 HG23 0.00 0.06 -0.02 -0.04 0.93 0.93 2dw3A4 ILE 5 HD13 -0.16 0.01 -0.04 -0.04 0.88 0.65 2dw3A4 PHE 6 H -0.12 0.09 0.13 -0.55 8.34 7.90 2dw3A4 PHE 6 HA -0.06 0.02 0.41 -0.75 4.62 4.24 2dw3A4 PHE 6 HB2 -0.06 0.32 -0.26 -0.04 3.15 3.11 2dw3A4 PHE 6 HB3 -0.07 -0.02 0.18 -0.04 3.06 3.11 2dw3A4 PHE 6 HD2 -0.01 0.18 0.01 -0.04 7.28 7.41 2dw3A4 PHE 6 HE2 0.00 -0.01 -0.00 -0.04 7.38 7.33 2dw3A4 PHE 6 HZ 0.00 -0.01 0.00 -0.04 7.32 7.27 2dw3A4 ASN 7 H 0.06 0.44 0.36 -0.55 8.53 8.85 2dw3A4 ASN 7 HA -0.19 0.10 0.48 -0.75 4.76 4.40 2dw3A4 ASN 7 HB2 -0.04 0.01 0.05 -0.04 2.88 2.86 2dw3A4 ASN 7 HB3 -0.02 -0.01 0.12 -0.04 2.79 2.83 2dw3A4 ASN 7 HD21 -0.03 0.00 -0.19 -0.04 7.03 6.77 2dw3A4 ASN 7 HD22 -0.02 -0.00 -0.04 -0.04 7.74 7.63 2dw3A4 ASP 8 H -0.10 0.23 -0.29 -0.55 8.40 7.68 2dw3A4 ASP 8 HA -0.04 0.10 0.44 -0.75 4.63 4.37 2dw3A4 ASP 8 HB2 -0.03 -0.09 0.10 -0.04 2.71 2.66 2dw3A4 ASP 8 HB3 -0.00 0.16 -0.03 -0.04 2.70 2.79 2dw3A4 HIS 9 H -0.14 -0.16 -0.36 -0.55 8.41 7.20 2dw3A4 HIS 9 HA -0.02 -0.05 0.18 -0.75 4.63 3.98 2dw3A4 HIS 9 HB2 0.00 0.39 0.25 -0.04 3.26 3.86 2dw3A4 HIS 9 HB3 -0.01 -0.23 0.15 -0.04 3.20 3.06 2dw3A4 HIS 9 HD2 -0.03 -0.16 0.01 -0.04 6.97 6.75 2dw3A4 HIS 9 HE1 0.02 -0.06 -0.00 -0.04 7.75 7.67 2dw3A4 LEU 10 H 0.11 0.09 0.07 -0.55 8.37 8.09 2dw3A4 LEU 10 HA 0.03 -0.05 0.40 -0.75 4.35 3.98 2dw3A4 LEU 10 HB2 0.04 0.25 0.36 -0.04 1.64 2.24 2dw3A4 LEU 10 HB3 0.03 -0.08 0.06 -0.04 1.64 1.61 2dw3A4 LEU 10 HG 0.08 0.12 -0.60 -0.04 1.64 1.20 2dw3A4 LEU 10 HD13 0.04 0.00 -0.05 -0.04 0.93 0.87 2dw3A4 LEU 10 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.86 2dw3A4 ASN 11 H 0.01 0.12 0.11 -0.55 8.53 8.23 2dw3A4 ASN 11 HA 0.00 0.11 0.39 -0.75 4.76 4.51 2dw3A4 ASN 11 HB2 0.00 0.02 -0.03 -0.04 2.88 2.84 2dw3A4 ASN 11 HB3 -0.01 0.00 0.06 -0.04 2.79 2.80 2dw3A4 ASN 11 HD21 0.01 -0.03 -0.19 -0.04 7.03 6.78 2dw3A4 ASN 11 HD22 0.02 0.03 -0.10 -0.04 7.74 7.65 2dw3A4 THR 12 H 0.03 -0.02 -0.23 -0.55 8.28 7.51 2dw3A4 THR 12 HA 0.04 0.02 0.24 -0.75 4.39 3.94 2dw3A4 THR 12 HB 0.02 0.15 0.08 -0.04 4.32 4.53 2dw3A4 THR 12 HG23 0.03 -0.01 -0.01 -0.04 1.22 1.19 2dw3A4 ASN 13 H 0.02 0.20 0.25 -0.55 8.53 8.46 2dw3A4 ASN 13 HA 0.02 0.05 0.44 -0.75 4.76 4.52 2dw3A4 ASN 13 HB2 0.02 0.19 -0.11 -0.04 2.88 2.93 2dw3A4 ASN 13 HB3 0.03 -0.11 0.09 -0.04 2.79 2.76 2dw3A4 ASN 13 HD21 0.02 -0.32 -0.11 -0.04 7.03 6.59 2dw3A4 ASN 13 HD22 0.02 0.09 0.02 -0.04 7.74 7.83 2dw3A4 PRO 14 HA 0.04 0.10 0.35 -0.51 4.44 4.41 2dw3A4 PRO 14 HB2 0.01 0.03 0.05 -0.04 2.28 2.33 2dw3A4 PRO 14 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 2dw3A4 PRO 14 HG2 0.01 0.09 0.08 -0.04 2.03 2.17 2dw3A4 PRO 14 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 2dw3A4 PRO 14 HD2 0.02 0.11 0.21 -0.04 3.68 3.97 2dw3A4 PRO 14 HD3 0.02 0.12 0.14 -0.04 3.65 3.89 2dw3A4 LYS 15 H 0.02 0.14 -0.19 -0.55 8.42 7.84 2dw3A4 LYS 15 HA 0.03 0.08 0.38 -0.75 4.32 4.06 2dw3A4 LYS 15 HB2 0.02 -0.01 0.10 -0.04 1.87 1.94 2dw3A4 LYS 15 HB3 0.02 0.05 -0.03 -0.04 1.79 1.79 2dw3A4 LYS 15 HG2 0.02 0.04 -0.00 -0.04 1.46 1.47 2dw3A4 LYS 15 HG3 0.02 0.00 0.07 -0.04 1.46 1.51 2dw3A4 LYS 15 HD2 0.01 -0.05 0.03 -0.04 1.69 1.64 2dw3A4 LYS 15 HD3 0.01 0.04 0.02 -0.04 1.68 1.70 2dw3A4 LYS 15 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2dw3A4 LYS 15 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2dw3A4 THR 16 H 0.04 0.19 -0.19 -0.55 8.28 7.76 2dw3A4 THR 16 HA 0.05 0.06 0.51 -0.75 4.39 4.25 2dw3A4 THR 16 HB 0.03 -0.04 0.07 -0.04 4.32 4.34 2dw3A4 THR 16 HG23 0.04 0.02 -0.06 -0.04 1.22 1.18 2dw3A4 ASN 17 H 0.08 0.40 -0.18 -0.55 8.53 8.29 2dw3A4 ASN 17 HA 0.18 0.03 0.44 -0.75 4.76 4.66 2dw3A4 ASN 17 HB2 0.11 0.05 0.23 -0.04 2.88 3.23 2dw3A4 ASN 17 HB3 0.27 -0.03 0.00 -0.04 2.79 2.98 2dw3A4 ASN 17 HD21 0.08 -0.14 -0.22 -0.04 7.03 6.71 2dw3A4 ASN 17 HD22 0.08 -0.12 -0.18 -0.04 7.74 7.48 2dw3A4 LEU 18 H 0.10 0.62 0.05 -0.55 8.37 8.60 2dw3A4 LEU 18 HA 0.15 0.03 0.44 -0.75 4.35 4.21 2dw3A4 LEU 18 HB2 0.04 0.11 0.16 -0.04 1.64 1.91 2dw3A4 LEU 18 HB3 0.05 0.04 -0.01 -0.04 1.64 1.68 2dw3A4 LEU 18 HG -0.01 -0.04 0.09 -0.04 1.64 1.63 2dw3A4 LEU 18 HD13 -0.07 -0.00 0.02 -0.04 0.93 0.84 2dw3A4 LEU 18 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 2dw3A4 ARG 19 H 0.09 0.39 -0.27 -0.55 8.46 8.11 2dw3A4 ARG 19 HA 0.08 0.02 0.43 -0.75 4.34 4.12 2dw3A4 ARG 19 HB2 0.05 0.24 0.21 -0.04 1.90 2.36 2dw3A4 ARG 19 HB3 0.06 0.02 0.15 -0.04 1.80 1.98 2dw3A4 ARG 19 HG2 0.04 -0.03 -0.06 -0.04 1.67 1.58 2dw3A4 ARG 19 HG3 0.04 -0.02 0.06 -0.04 1.67 1.71 2dw3A4 ARG 19 HD2 0.03 0.00 -0.01 -0.04 3.22 3.20 2dw3A4 ARG 19 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.18 2dw3A4 LEU 20 H 0.11 0.68 -0.08 -0.55 8.37 8.54 2dw3A4 LEU 20 HA 0.09 -0.01 0.44 -0.75 4.35 4.12 2dw3A4 LEU 20 HB2 0.07 0.26 0.26 -0.04 1.64 2.18 2dw3A4 LEU 20 HB3 0.00 -0.05 0.01 -0.04 1.64 1.56 2dw3A4 LEU 20 HG 0.05 -0.06 0.07 -0.04 1.64 1.66 2dw3A4 LEU 20 HD13 0.03 0.01 0.00 -0.04 0.93 0.93 2dw3A4 LEU 20 HD23 0.05 -0.02 0.03 -0.04 0.89 0.91 2dw3A4 TRP 21 H 0.31 0.55 -0.22 -0.55 7.97 8.06 2dw3A4 TRP 21 HA 0.04 0.01 0.44 -0.75 4.62 4.36 2dw3A4 TRP 21 HB2 0.01 0.26 0.21 -0.04 3.23 3.67 2dw3A4 TRP 21 HB3 0.02 0.01 0.07 -0.04 3.23 3.28 2dw3A4 TRP 21 HD1 0.01 -0.04 -0.02 -0.04 7.22 7.14 2dw3A4 TRP 21 HE1 -0.02 -0.00 0.00 -0.04 10.20 10.14 2dw3A4 TRP 21 HE3 -0.01 0.12 -0.05 -0.04 7.59 7.61 2dw3A4 TRP 21 HZ2 -0.03 0.00 -0.00 -0.04 7.44 7.37 2dw3A4 TRP 21 HZ3 -0.02 -0.03 -0.02 -0.04 7.13 7.03 2dw3A4 TRP 21 HH2 -0.03 -0.00 -0.01 -0.04 7.19 7.11 2dw3A4 VAL 22 H 0.25 0.68 0.01 -0.55 8.24 8.62 2dw3A4 VAL 22 HA 0.16 0.00 0.45 -0.75 4.13 3.99 2dw3A4 VAL 22 HB 0.09 0.08 0.15 -0.04 2.12 2.40 2dw3A4 VAL 22 HG13 0.05 -0.02 0.00 -0.04 0.97 0.96 2dw3A4 VAL 22 HG23 0.08 0.02 0.07 -0.04 0.95 1.09 2dw3A4 ALA 23 H 0.12 0.66 -0.12 -0.55 8.40 8.51 2dw3A4 ALA 23 HA 0.04 0.01 0.43 -0.75 4.34 4.06 2dw3A4 ALA 23 HB3 0.04 0.09 0.11 -0.04 1.41 1.61 2dw3A4 PHE 24 H 0.20 0.71 -0.06 -0.55 8.34 8.64 2dw3A4 PHE 24 HA -0.01 -0.01 0.47 -0.75 4.62 4.31 2dw3A4 PHE 24 HB2 -0.09 0.30 0.24 -0.04 3.15 3.56 2dw3A4 PHE 24 HB3 -0.09 0.02 0.07 -0.04 3.06 3.02 2dw3A4 PHE 24 HD2 -0.06 -0.00 0.01 -0.04 7.28 7.18 2dw3A4 PHE 24 HE2 -0.07 -0.01 0.02 -0.04 7.38 7.28 2dw3A4 PHE 24 HZ -0.07 0.01 0.01 -0.04 7.32 7.23 2dw3A4 GLN 25 H 0.21 0.65 -0.13 -0.55 8.47 8.66 2dw3A4 GLN 25 HA 0.18 -0.01 0.46 -0.75 4.36 4.24 2dw3A4 GLN 25 HB2 0.24 0.16 0.17 -0.04 2.15 2.67 2dw3A4 GLN 25 HB3 0.14 0.05 0.15 -0.04 2.02 2.33 2dw3A4 GLN 25 HG2 0.11 -0.08 0.03 -0.04 2.40 2.42 2dw3A4 GLN 25 HG3 0.17 -0.01 0.05 -0.04 2.39 2.55 2dw3A4 GLN 25 HE21 0.06 -0.02 -0.15 -0.04 6.97 6.81 2dw3A4 GLN 25 HE22 0.04 -0.00 -0.03 -0.04 7.69 7.66 2dw3A4 MET 26 H 0.09 0.72 -0.07 -0.55 8.47 8.65 2dw3A4 MET 26 HA 0.02 -0.04 0.49 -0.75 4.52 4.24 2dw3A4 MET 26 HB2 0.04 0.32 0.22 -0.04 2.15 2.69 2dw3A4 MET 26 HB3 0.01 0.01 -0.00 -0.04 2.03 2.00 2dw3A4 MET 26 HG2 -0.00 -0.00 0.02 -0.04 2.63 2.60 2dw3A4 MET 26 HG3 -0.01 -0.06 0.09 -0.04 2.56 2.53 2dw3A4 MET 26 HE3 0.01 -0.02 -0.03 -0.04 2.10 2.02 2dw3A4 MET 27 H 0.00 0.68 -0.07 -0.55 8.47 8.53 2dw3A4 MET 27 HA -0.03 0.03 0.43 -0.75 4.52 4.21 2dw3A4 MET 27 HB2 -0.17 0.06 0.23 -0.04 2.15 2.23 2dw3A4 MET 27 HB3 -0.13 -0.05 0.02 -0.04 2.03 1.83 2dw3A4 MET 27 HG2 -0.05 -0.05 0.04 -0.04 2.63 2.52 2dw3A4 MET 27 HG3 -0.07 0.21 0.09 -0.04 2.56 2.75 2dw3A4 MET 27 HE3 -0.05 -0.01 -0.01 -0.04 2.10 2.00 2dw3A4 LYS 28 H 0.02 0.67 0.04 -0.55 8.42 8.60 2dw3A4 LYS 28 HA 0.12 -0.01 0.50 -0.75 4.32 4.18 2dw3A4 LYS 28 HB2 0.21 0.36 0.25 -0.04 1.87 2.64 2dw3A4 LYS 28 HB3 0.23 -0.02 0.02 -0.04 1.79 1.99 2dw3A4 LYS 28 HG2 0.08 -0.05 0.10 -0.04 1.46 1.55 2dw3A4 LYS 28 HG3 0.10 0.01 0.07 -0.04 1.46 1.60 2dw3A4 LYS 28 HD2 0.26 0.01 0.02 -0.04 1.69 1.94 2dw3A4 LYS 28 HD3 0.12 -0.01 0.00 -0.04 1.68 1.76 2dw3A4 LYS 28 HE2 -0.14 -0.02 0.02 -0.04 2.99 2.81 2dw3A4 LYS 28 HE3 0.04 0.00 0.03 -0.04 2.99 3.01 2dw3A4 GLY 29 H 0.13 0.53 -0.05 -0.55 8.43 8.50 2dw3A4 GLY 29 HA2 0.14 -0.04 0.43 -0.51 4.01 4.03 2dw3A4 GLY 29 HA3 0.06 0.15 0.42 -0.51 4.01 4.14 2dw3A4 ALA 30 H -0.00 0.36 0.10 -0.55 8.40 8.31 2dw3A4 ALA 30 HA -0.11 -0.04 0.39 -0.75 4.34 3.82 2dw3A4 ALA 30 HB3 -0.07 0.07 0.14 -0.04 1.41 1.51 2dw3A4 GLY 31 H 0.03 0.25 -0.67 -0.55 8.43 7.49 2dw3A4 GLY 31 HA2 0.01 -0.02 0.44 -0.51 4.01 3.93 2dw3A4 GLY 31 HA3 0.06 0.24 0.45 -0.51 4.01 4.25 2dw3A4 TRP 32 H 0.31 0.47 0.20 -0.55 7.97 8.41 2dw3A4 TRP 32 HA 0.01 0.06 0.61 -0.75 4.62 4.55 2dw3A4 TRP 32 HB2 0.01 -0.02 0.12 -0.04 3.23 3.30 2dw3A4 TRP 32 HB3 0.01 0.04 0.23 -0.04 3.23 3.46 2dw3A4 TRP 32 HD1 0.02 0.35 0.11 -0.04 7.22 7.66 2dw3A4 TRP 32 HE1 0.03 -0.02 0.00 -0.04 10.20 10.17 2dw3A4 TRP 32 HE3 0.02 -0.01 -0.03 -0.04 7.59 7.53 2dw3A4 TRP 32 HZ2 0.03 0.00 -0.00 -0.04 7.44 7.43 2dw3A4 TRP 32 HZ3 0.03 0.00 -0.02 -0.04 7.13 7.10 2dw3A4 TRP 32 HH2 0.03 0.01 -0.01 -0.04 7.19 7.18 2dw3A4 ALA 33 H -0.57 0.45 0.19 -0.55 8.40 7.92 2dw3A4 ALA 33 HA -1.29 -0.03 0.44 -0.75 4.34 2.71 2dw3A4 ALA 33 HB3 -0.42 -0.00 0.12 -0.04 1.41 1.06 2dw3A4 GLY 34 H -0.18 0.35 -0.47 -0.55 8.43 7.59 2dw3A4 GLY 34 HA2 -0.08 -0.08 0.45 -0.51 4.01 3.78 2dw3A4 GLY 34 HA3 -0.12 0.39 0.39 -0.51 4.01 4.16 2dw3A4 GLY 35 H -0.05 0.45 -0.27 -0.55 8.43 8.02 2dw3A4 GLY 35 HA2 0.05 -0.01 0.45 -0.51 4.01 3.99 2dw3A4 GLY 35 HA3 0.04 0.09 0.39 -0.51 4.01 4.02 2dw3A4 VAL 36 H -0.12 0.64 -0.09 -0.55 8.24 8.12 2dw3A4 VAL 36 HA -0.01 -0.00 0.50 -0.75 4.13 3.86 2dw3A4 VAL 36 HB -0.31 0.05 0.17 -0.04 2.12 1.99 2dw3A4 VAL 36 HG13 -0.05 -0.02 -0.02 -0.04 0.97 0.84 2dw3A4 VAL 36 HG23 -0.15 -0.02 0.04 -0.04 0.95 0.78 2dw3A4 PHE 37 H 0.01 0.72 0.04 -0.55 8.34 8.56 2dw3A4 PHE 37 HA -0.05 -0.02 0.43 -0.75 4.62 4.23 2dw3A4 PHE 37 HB2 -0.13 0.15 0.18 -0.04 3.15 3.31 2dw3A4 PHE 37 HB3 0.01 -0.03 0.14 -0.04 3.06 3.14 2dw3A4 PHE 37 HD2 0.03 0.01 -0.08 -0.04 7.28 7.20 2dw3A4 PHE 37 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.33 2dw3A4 PHE 37 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.27 2dw3A4 PHE 38 H 0.33 0.58 0.05 -0.55 8.34 8.75 2dw3A4 PHE 38 HA 0.06 -0.01 0.43 -0.75 4.62 4.35 2dw3A4 PHE 38 HB2 0.03 0.28 0.23 -0.04 3.15 3.66 2dw3A4 PHE 38 HB3 0.01 -0.01 -0.01 -0.04 3.06 3.01 2dw3A4 PHE 38 HD2 0.08 -0.02 -0.02 -0.04 7.28 7.28 2dw3A4 PHE 38 HE2 0.03 -0.01 -0.00 -0.04 7.38 7.36 2dw3A4 PHE 38 HZ 0.02 -0.01 0.00 -0.04 7.32 7.29 2dw3A4 GLY 39 H 0.12 0.43 -0.20 -0.55 8.43 8.24 2dw3A4 GLY 39 HA2 -0.00 -0.03 0.44 -0.51 4.01 3.91 2dw3A4 GLY 39 HA3 0.02 0.18 0.43 -0.51 4.01 4.14 2dw3A4 THR 40 H -0.03 0.53 0.14 -0.55 8.28 8.37 2dw3A4 THR 40 HA -0.06 -0.04 0.43 -0.75 4.39 3.97 2dw3A4 THR 40 HB -0.12 0.07 0.20 -0.04 4.32 4.43 2dw3A4 THR 40 HG23 -0.08 -0.03 -0.01 -0.04 1.22 1.06 2dw3A4 LEU 41 H -0.16 0.54 -0.07 -0.55 8.37 8.13 2dw3A4 LEU 41 HA -0.15 -0.05 0.41 -0.75 4.35 3.80 2dw3A4 LEU 41 HB2 -0.38 0.30 0.25 -0.04 1.64 1.76 2dw3A4 LEU 41 HB3 -0.19 0.02 0.04 -0.04 1.64 1.48 2dw3A4 LEU 41 HG -0.15 -0.06 0.05 -0.04 1.64 1.45 2dw3A4 LEU 41 HD13 -0.28 -0.02 0.04 -0.04 0.93 0.64 2dw3A4 LEU 41 HD23 -0.23 -0.00 -0.01 -0.04 0.89 0.60 2dw3A4 LEU 42 H -0.12 0.52 -0.34 -0.55 8.37 7.88 2dw3A4 LEU 42 HA -0.09 -0.03 0.49 -0.75 4.35 3.96 2dw3A4 LEU 42 HB2 -0.18 0.61 0.34 -0.04 1.64 2.36 2dw3A4 LEU 42 HB3 -0.15 -0.04 0.06 -0.04 1.64 1.47 2dw3A4 LEU 42 HG -0.25 -0.03 0.03 -0.04 1.64 1.35 2dw3A4 LEU 42 HD13 -0.28 -0.03 0.05 -0.04 0.93 0.63 2dw3A4 LEU 42 HD23 -0.36 0.00 0.05 -0.04 0.89 0.54 2dw3A4 LEU 43 H -0.05 0.67 -0.01 -0.55 8.37 8.43 2dw3A4 LEU 43 HA 0.12 0.01 0.49 -0.75 4.35 4.21 2dw3A4 LEU 43 HB2 -0.07 0.16 0.25 -0.04 1.64 1.94 2dw3A4 LEU 43 HB3 -0.15 -0.04 0.01 -0.04 1.64 1.42 2dw3A4 LEU 43 HG 0.03 -0.04 0.06 -0.04 1.64 1.65 2dw3A4 LEU 43 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.85 2dw3A4 LEU 43 HD23 -0.13 -0.01 0.01 -0.04 0.89 0.71 2dw3A4 ILE 44 H -0.04 0.75 0.08 -0.55 8.25 8.49 2dw3A4 ILE 44 HA -0.01 0.02 0.44 -0.75 4.18 3.88 2dw3A4 ILE 44 HB -0.02 -0.02 0.00 -0.04 1.89 1.81 2dw3A4 ILE 44 HG12 -0.08 -0.02 -0.10 -0.04 1.49 1.25 2dw3A4 ILE 44 HG13 -0.05 0.06 0.26 -0.04 1.21 1.43 2dw3A4 ILE 44 HG23 -0.07 -0.01 0.02 -0.04 0.93 0.83 2dw3A4 ILE 44 HD13 -0.07 -0.00 0.02 -0.04 0.88 0.78 2dw3A4 GLY 45 H 0.02 0.63 -0.13 -0.55 8.43 8.41 2dw3A4 GLY 45 HA2 0.04 -0.01 0.44 -0.51 4.01 3.97 2dw3A4 GLY 45 HA3 0.05 0.13 0.35 -0.51 4.01 4.03 2dw3A4 PHE 46 H 0.27 0.62 -0.18 -0.55 8.34 8.50 2dw3A4 PHE 46 HA -0.00 -0.01 0.49 -0.75 4.62 4.34 2dw3A4 PHE 46 HB2 0.08 0.49 0.31 -0.04 3.15 3.98 2dw3A4 PHE 46 HB3 0.12 -0.02 0.07 -0.04 3.06 3.19 2dw3A4 PHE 46 HD2 -0.04 0.00 0.02 -0.04 7.28 7.21 2dw3A4 PHE 46 HE2 -0.04 -0.01 0.01 -0.04 7.38 7.30 2dw3A4 PHE 46 HZ -0.03 -0.01 0.01 -0.04 7.32 7.25 2dw3A4 PHE 47 H 0.52 0.68 -0.03 -0.55 8.34 8.95 2dw3A4 PHE 47 HA 0.02 -0.02 0.47 -0.75 4.62 4.34 2dw3A4 PHE 47 HB2 0.03 0.16 0.18 -0.04 3.15 3.48 2dw3A4 PHE 47 HB3 0.01 -0.04 0.04 -0.04 3.06 3.03 2dw3A4 PHE 47 HD2 0.06 0.10 0.10 -0.04 7.28 7.51 2dw3A4 PHE 47 HE2 0.04 -0.02 0.02 -0.04 7.38 7.38 2dw3A4 PHE 47 HZ 0.03 -0.02 0.00 -0.04 7.32 7.30 2dw3A4 ARG 48 H 0.14 0.45 -0.38 -0.55 8.46 8.12 2dw3A4 ARG 48 HA 0.05 0.02 0.45 -0.75 4.34 4.11 2dw3A4 ARG 48 HB2 0.05 0.27 0.25 -0.04 1.90 2.43 2dw3A4 ARG 48 HB3 0.01 -0.02 0.01 -0.04 1.80 1.77 2dw3A4 ARG 48 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.59 2dw3A4 ARG 48 HG3 0.02 -0.03 0.05 -0.04 1.67 1.67 2dw3A4 ARG 48 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.15 2dw3A4 ARG 48 HD3 0.03 0.22 -0.07 -0.04 3.22 3.36 2dw3A4 VAL 49 H -0.02 0.61 -0.01 -0.55 8.24 8.27 2dw3A4 VAL 49 HA -0.05 0.07 0.50 -0.75 4.13 3.90 2dw3A4 VAL 49 HB -0.06 0.01 0.13 -0.04 2.12 2.16 2dw3A4 VAL 49 HG13 -0.21 0.04 0.18 -0.04 0.97 0.94 2dw3A4 VAL 49 HG23 -0.10 -0.01 -0.04 -0.04 0.95 0.76 2dw3A4 VAL 50 H -0.18 0.67 0.08 -0.55 8.24 8.27 2dw3A4 VAL 50 HA -0.16 0.04 0.47 -0.75 4.13 3.72 2dw3A4 VAL 50 HB -0.28 0.03 0.12 -0.04 2.12 1.95 2dw3A4 VAL 50 HG13 -0.20 -0.02 -0.05 -0.04 0.97 0.66 2dw3A4 VAL 50 HG23 -0.48 0.01 0.10 -0.04 0.95 0.53 2dw3A4 GLY 51 H -0.08 0.38 -0.15 -0.55 8.43 8.03 2dw3A4 GLY 51 HA2 -0.05 -0.05 0.43 -0.51 4.01 3.83 2dw3A4 GLY 51 HA3 0.00 0.19 0.38 -0.51 4.01 4.08 2dw3A4 ARG 52 H -0.03 0.27 -0.58 -0.55 8.46 7.56 2dw3A4 ARG 52 HA -0.01 0.04 0.57 -0.75 4.34 4.19 2dw3A4 ARG 52 HB2 -0.02 0.36 0.28 -0.04 1.90 2.47 2dw3A4 ARG 52 HB3 -0.02 -0.07 -0.01 -0.04 1.80 1.66 2dw3A4 ARG 52 HG2 -0.01 -0.07 0.07 -0.04 1.67 1.62 2dw3A4 ARG 52 HG3 -0.00 -0.05 0.04 -0.04 1.67 1.61 2dw3A4 ARG 52 HD2 -0.00 -0.10 0.02 -0.04 3.22 3.10 2dw3A4 ARG 52 HD3 -0.01 0.21 0.01 -0.04 3.22 3.40 2dw3A4 MET 53 H -0.06 0.29 -0.29 -0.55 8.47 7.86 2dw3A4 MET 53 HA -0.04 0.06 0.44 -0.75 4.52 4.23 2dw3A4 MET 53 HB2 -0.07 0.07 0.12 -0.04 2.15 2.24 2dw3A4 MET 53 HB3 -0.08 0.05 0.13 -0.04 2.03 2.10 2dw3A4 MET 53 HG2 -0.06 -0.06 -0.06 -0.04 2.63 2.42 2dw3A4 MET 53 HG3 -0.04 -0.02 0.04 -0.04 2.56 2.49 2dw3A4 MET 53 HE3 -0.03 -0.01 0.00 -0.04 2.10 2.02 2dw3A4 LEU 54 H -0.05 0.35 -0.30 -0.55 8.37 7.82 2dw3A4 LEU 54 HA -0.04 -0.08 0.34 -0.75 4.35 3.81 2dw3A4 LEU 54 HB2 -0.03 0.33 0.13 -0.04 1.64 2.02 2dw3A4 LEU 54 HB3 -0.02 -0.10 -0.03 -0.04 1.64 1.44 2dw3A4 LEU 54 HG -0.06 0.12 0.04 -0.04 1.64 1.70 2dw3A4 LEU 54 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.86 2dw3A4 LEU 54 HD23 -0.04 -0.04 0.03 -0.04 0.89 0.80 2dw3A4 PRO 55 HA -0.01 -0.10 0.39 -0.51 4.44 4.21 2dw3A4 PRO 55 HB2 -0.01 0.00 0.15 -0.04 2.28 2.39 2dw3A4 PRO 55 HB3 -0.01 -0.03 0.08 -0.04 2.02 2.02 2dw3A4 PRO 55 HG2 -0.01 0.22 0.09 -0.04 2.03 2.29 2dw3A4 PRO 55 HG3 -0.01 -0.02 0.09 -0.04 2.03 2.05 2dw3A4 PRO 55 HD2 -0.02 0.08 -0.65 -0.04 3.68 3.05 2dw3A4 PRO 55 HD3 -0.02 0.11 0.07 -0.04 3.65 3.77 2dw3A4 ILE 56 H -0.02 -0.03 0.47 -0.55 8.25 8.12 2dw3A4 ILE 56 HA -0.01 0.10 0.59 -0.75 4.18 4.10 2dw3A4 ILE 56 HB -0.02 0.20 -0.19 -0.04 1.89 1.84 2dw3A4 ILE 56 HG12 -0.02 -0.02 0.02 -0.04 1.49 1.42 2dw3A4 ILE 56 HG13 -0.02 -0.07 0.02 -0.04 1.21 1.10 2dw3A4 ILE 56 HG23 -0.02 -0.00 -0.04 -0.04 0.93 0.82 2dw3A4 ILE 56 HD13 -0.01 -0.01 0.12 -0.04 0.88 0.94 2dw3A4 GLN 57 H -0.02 -0.03 0.40 -0.55 8.47 8.27 2dw3A4 GLN 57 HA -0.01 0.11 0.54 -0.75 4.36 4.25 2dw3A4 GLN 57 HB2 -0.01 0.14 -0.21 -0.04 2.15 2.02 2dw3A4 GLN 57 HB3 -0.02 0.01 -0.01 -0.04 2.02 1.97 2dw3A4 GLN 57 HG2 -0.01 0.02 -0.01 -0.04 2.40 2.35 2dw3A4 GLN 57 HG3 -0.01 0.01 0.08 -0.04 2.39 2.43 2dw3A4 GLN 57 HE21 -0.01 0.01 -0.08 -0.04 6.97 6.85 2dw3A4 GLN 57 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 2dw3A4 GLU 58 H -0.02 0.15 0.33 -0.55 8.60 8.52 2dw3A4 GLU 58 HA -0.01 0.11 0.47 -0.75 4.29 4.10 2dw3A4 GLU 58 HB2 -0.02 0.09 0.26 -0.04 2.09 2.38 2dw3A4 GLU 58 HB3 -0.02 0.03 0.01 -0.04 1.99 1.97 2dw3A4 GLU 58 HG2 -0.02 -0.01 0.09 -0.04 2.34 2.36 2dw3A4 GLU 58 HG3 -0.02 0.01 0.07 -0.04 2.34 2.36 2dw3A4 ASN 59 H -0.01 -0.27 -0.36 -0.55 8.53 7.34 2dw3A4 ASN 59 HA -0.01 0.22 0.74 -0.75 4.76 4.97 2dw3A4 ASN 59 HB2 -0.01 -0.04 -0.22 -0.04 2.88 2.57 2dw3A4 ASN 59 HB3 -0.01 -0.02 -0.10 -0.04 2.79 2.62 2dw3A4 ASN 59 HD21 -0.00 -0.00 -0.05 -0.04 7.03 6.94 2dw3A4 ASN 59 HD22 -0.00 -0.03 0.01 -0.04 7.74 7.68 2dw3A4 GLN 60 H -0.01 -0.29 -0.22 -0.55 8.47 7.41 2dw3A4 GLN 60 HA -0.00 0.22 0.67 -0.75 4.36 4.49 2dw3A4 GLN 60 HB2 -0.01 -0.10 -0.34 -0.04 2.15 1.66 2dw3A4 GLN 60 HB3 -0.01 -0.12 0.09 -0.04 2.02 1.95 2dw3A4 GLN 60 HG2 -0.01 -0.08 -0.23 -0.04 2.40 2.04 2dw3A4 GLN 60 HG3 -0.01 0.07 -0.11 -0.04 2.39 2.31 2dw3A4 GLN 60 HE21 -0.01 0.00 -0.00 -0.04 6.97 6.92 2dw3A4 GLN 60 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.63 2dw3A4 ALA 61 H -0.00 0.05 0.05 -0.55 8.40 7.96 2dw3A4 ALA 61 HA -0.00 0.02 0.44 -0.75 4.34 4.04 2dw3A4 ALA 61 HB3 -0.00 0.00 0.05 -0.04 1.41 1.41 2dw3A4 PRO 62 HA -0.00 0.10 0.33 -0.51 4.44 4.36 2dw3A4 PRO 62 HB2 -0.00 0.04 -0.04 -0.04 2.28 2.24 2dw3A4 PRO 62 HB3 -0.00 0.03 0.09 -0.04 2.02 2.09 2dw3A4 PRO 62 HG2 0.00 0.03 0.04 -0.04 2.03 2.06 2dw3A4 PRO 62 HG3 -0.00 0.05 0.07 -0.04 2.03 2.10 2dw3A4 PRO 62 HD2 -0.00 0.09 0.24 -0.04 3.68 3.97 2dw3A4 PRO 62 HD3 -0.00 0.11 0.18 -0.04 3.65 3.90 2dw3A4 ALA 63 H 0.00 0.04 -0.42 -0.55 8.40 7.48 2dw3A4 ALA 63 HA 0.01 0.01 0.49 -0.75 4.34 4.10 2dw3A4 ALA 63 HB3 0.01 -0.00 0.03 -0.04 1.41 1.40 2dw3A4 PRO 64 HA 0.00 -0.00 0.41 -0.51 4.44 4.34 2dw3A4 PRO 64 HB2 0.00 0.08 -0.07 -0.04 2.28 2.24 2dw3A4 PRO 64 HB3 0.00 -0.04 0.05 -0.04 2.02 1.99 2dw3A4 PRO 64 HG2 -0.00 0.39 0.11 -0.04 2.03 2.48 2dw3A4 PRO 64 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 2dw3A4 PRO 64 HD2 0.00 -0.06 -0.12 -0.04 3.68 3.46 2dw3A4 PRO 64 HD3 0.00 0.04 0.10 -0.04 3.65 3.75 2dw3A4 ASN 65 H 0.00 0.13 0.08 -0.55 8.53 8.19 2dw3A4 ASN 65 HA 0.00 -0.02 0.36 -0.75 4.76 4.35 2dw3A4 ASN 65 HB2 0.00 0.18 -0.48 -0.04 2.88 2.54 2dw3A4 ASN 65 HB3 0.00 0.03 -0.02 -0.04 2.79 2.76 2dw3A4 ASN 65 HD21 0.00 0.02 -0.02 -0.04 7.03 6.99 2dw3A4 ASN 65 HD22 0.00 -0.05 0.00 -0.04 7.74 7.65 2dw3A4 ILE 66 H 0.00 0.77 -0.81 -0.55 8.25 7.66 2dw3A4 ILE 66 HA 0.00 0.01 0.40 -0.75 4.18 3.84 2dw3A4 ILE 66 HB 0.00 0.30 -0.04 -0.04 1.89 2.11 2dw3A4 ILE 66 HG12 -0.00 0.42 -0.02 -0.04 1.49 1.85 2dw3A4 ILE 66 HG13 -0.00 -0.18 -0.22 -0.04 1.21 0.78 2dw3A4 ILE 66 HG23 -0.00 -0.05 0.03 -0.04 0.93 0.87 2dw3A4 ILE 66 HD13 -0.00 -0.04 -0.08 -0.04 0.88 0.72 2dw3A4 THR 67 H 0.01 0.16 -0.56 -0.55 8.28 7.34 2dw3A4 THR 67 HA 0.01 0.02 0.30 -0.75 4.39 3.97 2dw3A4 THR 67 HB 0.01 -0.07 0.08 -0.04 4.32 4.30 2dw3A4 THR 67 HG23 0.00 -0.03 0.10 -0.04 1.22 1.25 2dw3A4 GLY 68 H 0.02 0.16 0.15 -0.55 8.43 8.21 2dw3A4 GLY 68 HA2 0.03 -0.03 0.34 -0.51 4.01 3.84 2dw3A4 GLY 68 HA3 0.02 0.05 0.82 -0.51 4.01 4.40 2dw3A4 ALA 69 H 0.04 0.13 0.07 -0.55 8.40 8.10 2dw3A4 ALA 69 HA 0.06 -0.08 0.36 -0.75 4.34 3.93 2dw3A4 ALA 69 HB3 0.16 0.12 -0.03 -0.04 1.41 1.62 2dw3A4 LEU 70 H 0.02 0.10 0.12 -0.55 8.37 8.06 2dw3A4 LEU 70 HA -0.00 0.14 0.43 -0.75 4.35 4.16 2dw3A4 LEU 70 HB2 -0.02 -0.05 0.18 -0.04 1.64 1.71 2dw3A4 LEU 70 HB3 -0.06 0.02 -0.02 -0.04 1.64 1.53 2dw3A4 LEU 70 HG -0.01 0.02 0.03 -0.04 1.64 1.64 2dw3A4 LEU 70 HD13 -0.02 0.00 0.03 -0.04 0.93 0.90 2dw3A4 LEU 70 HD23 -0.03 0.01 0.02 -0.04 0.89 0.85 2dw3A4 GLU 71 H -0.05 -0.09 -0.07 -0.55 8.60 7.84 2dw3A4 GLU 71 HA -0.33 0.17 0.33 -0.75 4.29 3.71 2dw3A4 GLU 71 HB2 -0.20 -0.02 0.00 -0.04 2.09 1.83 2dw3A4 GLU 71 HB3 -0.14 0.24 0.07 -0.04 1.99 2.12 2dw3A4 GLU 71 HG2 -0.16 0.06 -0.17 -0.04 2.34 2.04 2dw3A4 GLU 71 HG3 -0.19 -0.22 -0.12 -0.04 2.34 1.77 2dw3A4 HIS 72 H -0.08 -0.02 0.10 -0.55 8.41 7.87 2dw3A4 HIS 72 HA -0.06 0.06 0.43 -0.75 4.63 4.31 2dw3A4 HIS 72 HB2 -0.01 -0.11 0.22 -0.04 3.26 3.32 2dw3A4 HIS 72 HB3 0.01 0.08 0.14 -0.04 3.20 3.40 2dw3A4 HIS 72 HD2 -0.01 -0.00 0.04 -0.04 6.97 6.96 2dw3A4 HIS 72 HE1 -0.02 0.01 0.00 -0.04 7.75 7.70 2dw3A4 HIS 73 H 0.05 0.22 0.44 -0.55 8.41 8.57 2dw3A4 HIS 73 HA 0.10 0.17 0.63 -0.75 4.63 4.78 2dw3A4 HIS 73 HB2 0.10 -0.02 0.14 -0.04 3.26 3.44 2dw3A4 HIS 73 HB3 0.12 -0.11 0.14 -0.04 3.20 3.30 2dw3A4 HIS 73 HD2 0.06 -0.01 -0.33 -0.04 6.97 6.65 2dw3A4 HIS 73 HE1 0.04 -0.01 -0.01 -0.04 7.75 7.72 2dw3A4 HIS 74 H 0.25 0.19 0.07 -0.55 8.41 8.38 2dw3A4 HIS 74 HA 0.14 0.20 0.85 -0.75 4.63 5.06 2dw3A4 HIS 74 HB2 0.08 0.01 -0.03 -0.04 3.26 3.29 2dw3A4 HIS 74 HB3 0.06 0.03 0.13 -0.04 3.20 3.39 2dw3A4 HIS 74 HD2 0.16 0.03 0.01 -0.04 6.97 7.13 2dw3A4 HIS 74 HE1 0.02 -0.01 0.00 -0.04 7.75 7.72 2dw3A4 HIS 75 H 0.25 0.04 -0.23 -0.55 8.41 7.92 2dw3A4 HIS 75 HA 0.04 0.10 0.53 -0.75 4.63 4.55 2dw3A4 HIS 75 HB2 0.08 -0.08 0.09 -0.04 3.26 3.31 2dw3A4 HIS 75 HB3 0.07 -0.05 0.06 -0.04 3.20 3.24 2dw3A4 HIS 75 HD2 0.06 0.37 -0.12 -0.04 6.97 7.24 2dw3A4 HIS 75 HE1 0.02 -0.04 -0.00 -0.04 7.75 7.68 2dw3A4 HIS 76 H 0.12 -0.06 -0.07 -0.55 8.41 7.86 2dw3A4 HIS 76 HA 0.07 -0.08 0.31 -0.75 4.63 4.18 2dw3A4 HIS 76 HB2 0.02 0.19 -0.59 -0.04 3.26 2.84 2dw3A4 HIS 76 HB3 0.33 -0.01 -0.02 -0.04 3.20 3.46 2dw3A4 HIS 76 HD2 -0.20 0.03 -0.15 -0.04 6.97 6.61 2dw3A4 HIS 76 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.68 2dw3A4 HIS 77 H 0.09 0.02 0.03 -0.55 8.41 8.00 2dw3A4 HIS 77 HA 0.05 0.02 0.19 -0.75 4.63 4.13 2dw3A4 HIS 77 HB2 0.10 0.35 0.04 -0.04 3.26 3.72 2dw3A4 HIS 77 HB3 0.05 -0.03 0.07 -0.04 3.20 3.25 2dw3A4 HIS 77 HD2 0.02 -0.01 -0.00 -0.04 6.97 6.94 2dw3A4 HIS 77 HE1 -0.06 0.00 -0.04 -0.04 7.75 7.62