============================================================================= 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. PHE 13 1.000 5.639 3.760 60.335 -99.200 -91.000 HIS 23 0.900 -5.535 9.911 46.766 -99.200 -91.000 TYR 43 0.840 8.180 11.780 41.752 -99.200 -91.000 TRP 46 1.040 2.309 16.497 38.645 -99.200 -91.000 TRP6 46 1.020 3.040 17.591 40.623 -99.200 -91.000 TYR 51 0.840 7.462 9.096 27.907 -99.200 -91.000 HIS 73 0.900 -13.377 -7.467 29.804 -99.200 -91.000 PHE 76 1.000 -12.243 -6.021 24.370 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d55B1 MET 1 HA 0.01 -0.01 0.15 -0.75 4.52 3.91 3d55B1 MET 1 HB2 0.01 -0.02 0.07 -0.04 2.15 2.17 3d55B1 MET 1 HB3 0.01 -0.01 0.07 -0.04 2.03 2.05 3d55B1 MET 1 HG2 0.01 -0.00 0.11 -0.04 2.63 2.70 3d55B1 MET 1 HG3 0.00 0.01 0.06 -0.04 2.56 2.59 3d55B1 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.06 3d55B1 SER 2 H 0.01 0.08 0.09 -0.55 8.46 8.09 3d55B1 SER 2 HA 0.01 0.20 0.94 -0.75 4.49 4.88 3d55B1 SER 2 HB2 0.01 -0.06 0.01 -0.04 3.95 3.86 3d55B1 SER 2 HB3 0.01 -0.03 -0.00 -0.04 3.93 3.87 3d55B1 ILE 3 H 0.01 0.61 0.36 -0.55 8.25 8.67 3d55B1 ILE 3 HA 0.01 0.12 0.76 -0.75 4.18 4.31 3d55B1 ILE 3 HB 0.01 -0.07 0.00 -0.04 1.89 1.79 3d55B1 ILE 3 HG12 0.01 0.11 0.01 -0.04 1.49 1.57 3d55B1 ILE 3 HG13 0.01 -0.09 -0.07 -0.04 1.21 1.02 3d55B1 ILE 3 HG23 0.00 0.03 -0.13 -0.04 0.93 0.79 3d55B1 ILE 3 HD13 0.00 -0.01 -0.15 -0.04 0.88 0.68 3d55B1 SER 4 H 0.01 0.13 0.17 -0.55 8.46 8.22 3d55B1 SER 4 HA 0.01 0.30 0.49 -0.75 4.49 4.53 3d55B1 SER 4 HB2 0.01 -0.01 0.18 -0.04 3.95 4.08 3d55B1 SER 4 HB3 0.01 0.13 0.17 -0.04 3.93 4.19 3d55B1 ALA 5 H 0.00 0.39 0.26 -0.55 8.40 8.50 3d55B1 ALA 5 HA 0.00 0.14 0.41 -0.75 4.34 4.14 3d55B1 ALA 5 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 3d55B1 SER 6 H 0.01 0.09 -0.09 -0.55 8.46 7.92 3d55B1 SER 6 HA 0.01 0.09 0.24 -0.75 4.49 4.08 3d55B1 SER 6 HB2 0.01 0.07 -0.06 -0.04 3.95 3.93 3d55B1 SER 6 HB3 0.01 0.07 0.08 -0.04 3.93 4.04 3d55B1 GLU 7 H 0.01 0.03 -0.23 -0.55 8.60 7.86 3d55B1 GLU 7 HA 0.01 0.06 0.39 -0.75 4.29 3.99 3d55B1 GLU 7 HB2 0.01 0.03 0.11 -0.04 2.09 2.19 3d55B1 GLU 7 HB3 0.01 -0.12 0.14 -0.04 1.99 1.98 3d55B1 GLU 7 HG2 0.01 0.06 -0.14 -0.04 2.34 2.22 3d55B1 GLU 7 HG3 0.01 -0.02 -0.36 -0.04 2.34 1.93 3d55B1 ALA 8 H 0.01 0.39 -0.46 -0.55 8.40 7.79 3d55B1 ALA 8 HA 0.01 0.01 0.15 -0.75 4.34 3.76 3d55B1 ALA 8 HB3 0.00 0.02 -0.02 -0.04 1.41 1.37 3d55B1 ARG 9 H 0.01 0.53 -0.07 -0.55 8.46 8.38 3d55B1 ARG 9 HA 0.01 0.01 0.29 -0.75 4.34 3.90 3d55B1 ARG 9 HB2 0.01 -0.02 0.05 -0.04 1.90 1.90 3d55B1 ARG 9 HB3 0.01 0.03 0.12 -0.04 1.80 1.92 3d55B1 ARG 9 HG2 0.02 -0.00 0.06 -0.04 1.67 1.72 3d55B1 ARG 9 HG3 0.01 -0.03 0.01 -0.04 1.67 1.62 3d55B1 ARG 9 HD2 0.02 0.04 -0.13 -0.04 3.22 3.11 3d55B1 ARG 9 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 3d55B1 GLN 10 H 0.02 0.38 -0.23 -0.55 8.47 8.10 3d55B1 GLN 10 HA 0.04 0.00 0.39 -0.75 4.36 4.04 3d55B1 GLN 10 HB2 0.02 0.08 0.16 -0.04 2.15 2.36 3d55B1 GLN 10 HB3 0.02 0.20 0.22 -0.04 2.02 2.42 3d55B1 GLN 10 HG2 0.01 -0.05 0.02 -0.04 2.40 2.34 3d55B1 GLN 10 HG3 0.02 -0.01 -0.06 -0.04 2.39 2.30 3d55B1 GLN 10 HE21 0.01 -0.02 0.02 -0.04 6.97 6.94 3d55B1 GLN 10 HE22 0.01 -0.00 -0.05 -0.04 7.69 7.61 3d55B1 ARG 11 H 0.03 0.59 -0.06 -0.55 8.46 8.47 3d55B1 ARG 11 HA 0.06 0.07 0.52 -0.75 4.34 4.24 3d55B1 ARG 11 HB2 0.02 0.11 0.06 -0.04 1.90 2.06 3d55B1 ARG 11 HB3 0.03 -0.09 0.13 -0.04 1.80 1.82 3d55B1 ARG 11 HG2 0.02 -0.02 0.00 -0.04 1.67 1.63 3d55B1 ARG 11 HG3 0.02 -0.03 -0.09 -0.04 1.67 1.54 3d55B1 ARG 11 HD2 0.02 0.39 0.16 -0.04 3.22 3.74 3d55B1 ARG 11 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 3d55B1 LEU 12 H 0.08 0.39 -0.56 -0.55 8.37 7.74 3d55B1 LEU 12 HA -0.01 0.04 0.26 -0.75 4.35 3.89 3d55B1 LEU 12 HB2 -0.01 0.16 0.13 -0.04 1.64 1.88 3d55B1 LEU 12 HB3 -0.05 -0.06 0.13 -0.04 1.64 1.63 3d55B1 LEU 12 HG -0.20 -0.08 -0.19 -0.04 1.64 1.13 3d55B1 LEU 12 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.79 3d55B1 LEU 12 HD23 -0.16 -0.01 -0.03 -0.04 0.89 0.66 3d55B1 PHE 13 H 0.31 0.19 -0.03 -0.55 8.34 8.26 3d55B1 PHE 13 HA -0.01 0.00 0.43 -0.75 4.62 4.29 3d55B1 PHE 13 HB2 -0.01 0.06 0.11 -0.04 3.15 3.27 3d55B1 PHE 13 HB3 -0.01 0.00 -0.03 -0.04 3.06 2.98 3d55B1 PHE 13 HD2 -0.01 0.02 0.06 -0.04 7.28 7.32 3d55B1 PHE 13 HE2 -0.01 0.02 0.03 -0.04 7.38 7.38 3d55B1 PHE 13 HZ -0.01 0.01 0.02 -0.04 7.32 7.29 3d55B1 PRO 14 HA 0.05 0.02 0.60 -0.51 4.44 4.60 3d55B1 PRO 14 HB2 0.03 0.11 -0.03 -0.04 2.28 2.35 3d55B1 PRO 14 HB3 0.03 0.01 0.07 -0.04 2.02 2.09 3d55B1 PRO 14 HG2 0.05 0.05 0.04 -0.04 2.03 2.13 3d55B1 PRO 14 HG3 0.06 0.02 0.04 -0.04 2.03 2.11 3d55B1 PRO 14 HD2 0.13 0.09 -0.32 -0.04 3.68 3.54 3d55B1 PRO 14 HD3 0.21 0.07 0.05 -0.04 3.65 3.93 3d55B1 LEU 15 H 0.03 0.75 -0.14 -0.55 8.37 8.46 3d55B1 LEU 15 HA -0.00 0.02 0.58 -0.75 4.35 4.19 3d55B1 LEU 15 HB2 -0.01 0.18 0.19 -0.04 1.64 1.96 3d55B1 LEU 15 HB3 -0.01 -0.10 -0.02 -0.04 1.64 1.47 3d55B1 LEU 15 HG 0.01 0.14 -0.03 -0.04 1.64 1.71 3d55B1 LEU 15 HD13 -0.00 -0.00 -0.12 -0.04 0.93 0.77 3d55B1 LEU 15 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 3d55B1 ILE 16 H -0.04 0.80 0.05 -0.55 8.25 8.52 3d55B1 ILE 16 HA -0.05 -0.00 0.34 -0.75 4.18 3.72 3d55B1 ILE 16 HB -0.10 0.15 0.18 -0.04 1.89 2.07 3d55B1 ILE 16 HG12 -0.10 -0.05 -0.01 -0.04 1.49 1.29 3d55B1 ILE 16 HG13 -0.10 0.03 -0.02 -0.04 1.21 1.08 3d55B1 ILE 16 HG23 -0.06 -0.02 -0.19 -0.04 0.93 0.61 3d55B1 ILE 16 HD13 -0.27 -0.02 -0.10 -0.04 0.88 0.45 3d55B1 GLU 17 H 0.00 0.57 -0.00 -0.55 8.60 8.62 3d55B1 GLU 17 HA -0.01 0.01 0.50 -0.75 4.29 4.04 3d55B1 GLU 17 HB2 0.03 0.17 0.22 -0.04 2.09 2.46 3d55B1 GLU 17 HB3 0.00 0.09 0.07 -0.04 1.99 2.12 3d55B1 GLU 17 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.29 3d55B1 GLU 17 HG3 0.02 -0.02 0.07 -0.04 2.34 2.36 3d55B1 GLN 18 H -0.02 0.35 -0.52 -0.55 8.47 7.73 3d55B1 GLN 18 HA -0.05 -0.01 0.31 -0.75 4.36 3.86 3d55B1 GLN 18 HB2 -0.02 0.05 0.12 -0.04 2.15 2.26 3d55B1 GLN 18 HB3 -0.02 0.18 0.22 -0.04 2.02 2.36 3d55B1 GLN 18 HG2 -0.03 0.01 -0.35 -0.04 2.40 1.99 3d55B1 GLN 18 HG3 -0.03 -0.07 0.01 -0.04 2.39 2.26 3d55B1 GLN 18 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.87 3d55B1 GLN 18 HE22 -0.02 0.04 -0.07 -0.04 7.69 7.60 3d55B1 VAL 19 H -0.03 0.67 0.03 -0.55 8.24 8.36 3d55B1 VAL 19 HA -0.04 0.13 0.49 -0.75 4.13 3.96 3d55B1 VAL 19 HB -0.02 0.23 0.07 -0.04 2.12 2.35 3d55B1 VAL 19 HG13 -0.01 -0.01 -0.37 -0.04 0.97 0.54 3d55B1 VAL 19 HG23 -0.01 0.00 -0.13 -0.04 0.95 0.77 3d55B1 ASN 20 H -0.05 0.27 -0.61 -0.55 8.53 7.59 3d55B1 ASN 20 HA 0.02 0.01 0.62 -0.75 4.76 4.65 3d55B1 ASN 20 HB2 -0.03 0.14 0.17 -0.04 2.88 3.12 3d55B1 ASN 20 HB3 -0.01 0.01 -0.03 -0.04 2.79 2.72 3d55B1 ASN 20 HD21 -0.00 -0.16 0.03 -0.04 7.03 6.85 3d55B1 ASN 20 HD22 -0.02 0.47 0.06 -0.04 7.74 8.21 3d55B1 THR 21 H -0.11 0.90 0.26 -0.55 8.28 8.78 3d55B1 THR 21 HA -0.20 0.04 0.69 -0.75 4.39 4.16 3d55B1 THR 21 HB -0.10 -0.05 0.12 -0.04 4.32 4.25 3d55B1 THR 21 HG23 -0.06 -0.02 -0.06 -0.04 1.22 1.04 3d55B1 ASP 22 H -0.17 0.67 0.08 -0.55 8.40 8.43 3d55B1 ASP 22 HA -0.17 0.24 1.04 -0.75 4.63 4.99 3d55B1 ASP 22 HB2 -0.05 -0.02 0.15 -0.04 2.71 2.75 3d55B1 ASP 22 HB3 -0.07 -0.05 0.05 -0.04 2.70 2.59 3d55B1 HIS 23 H -0.35 0.12 -0.58 -0.55 8.41 7.05 3d55B1 HIS 23 HA -0.04 0.31 0.40 -0.75 4.63 4.54 3d55B1 HIS 23 HB2 -0.05 0.14 -0.01 -0.04 3.26 3.29 3d55B1 HIS 23 HB3 -0.07 -0.15 0.17 -0.04 3.20 3.11 3d55B1 HIS 23 HD2 -0.03 -0.19 0.12 -0.04 6.97 6.83 3d55B1 HIS 23 HE1 -0.02 -0.06 -0.00 -0.04 7.75 7.62 3d55B1 GLN 24 H -0.03 0.06 -0.46 -0.55 8.47 7.49 3d55B1 GLN 24 HA -0.02 0.18 0.88 -0.75 4.36 4.64 3d55B1 GLN 24 HB2 -0.02 -0.05 0.02 -0.04 2.15 2.06 3d55B1 GLN 24 HB3 -0.01 0.04 -0.01 -0.04 2.02 2.00 3d55B1 GLN 24 HG2 -0.01 0.02 -0.06 -0.04 2.40 2.31 3d55B1 GLN 24 HG3 -0.01 0.13 -0.10 -0.04 2.39 2.36 3d55B1 GLN 24 HE21 -0.01 -0.05 0.01 -0.04 6.97 6.88 3d55B1 GLN 24 HE22 -0.00 0.09 0.02 -0.04 7.69 7.75 3d55B1 PRO 25 HA 0.01 0.09 0.47 -0.51 4.44 4.49 3d55B1 PRO 25 HB2 0.04 0.00 -0.03 -0.04 2.28 2.24 3d55B1 PRO 25 HB3 0.04 -0.04 -0.04 -0.04 2.02 1.95 3d55B1 PRO 25 HG2 -0.04 0.02 0.06 -0.04 2.03 2.03 3d55B1 PRO 25 HG3 -0.08 -0.00 0.09 -0.04 2.03 1.99 3d55B1 PRO 25 HD2 -0.02 0.09 0.16 -0.04 3.68 3.87 3d55B1 PRO 25 HD3 -0.06 0.22 0.35 -0.04 3.65 4.12 3d55B1 VAL 26 H 0.01 0.62 0.40 -0.55 8.24 8.72 3d55B1 VAL 26 HA 0.01 0.22 0.94 -0.75 4.13 4.54 3d55B1 VAL 26 HB 0.00 -0.08 0.12 -0.04 2.12 2.12 3d55B1 VAL 26 HG13 0.00 0.01 -0.13 -0.04 0.97 0.81 3d55B1 VAL 26 HG23 -0.00 0.03 -0.05 -0.04 0.95 0.89 3d55B1 ARG 27 H 0.01 0.26 0.22 -0.55 8.46 8.40 3d55B1 ARG 27 HA 0.02 0.22 0.79 -0.75 4.34 4.62 3d55B1 ARG 27 HB2 0.03 0.04 -0.01 -0.04 1.90 1.91 3d55B1 ARG 27 HB3 0.02 -0.03 0.09 -0.04 1.80 1.84 3d55B1 ARG 27 HG2 0.02 -0.04 -0.06 -0.04 1.67 1.55 3d55B1 ARG 27 HG3 0.03 0.04 0.01 -0.04 1.67 1.72 3d55B1 ARG 27 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.12 3d55B1 ARG 27 HD3 0.02 -0.03 -0.06 -0.04 3.22 3.12 3d55B1 ILE 28 H 0.02 0.81 0.38 -0.55 8.25 8.91 3d55B1 ILE 28 HA 0.01 0.43 0.99 -0.75 4.18 4.85 3d55B1 ILE 28 HB 0.01 -0.09 0.04 -0.04 1.89 1.80 3d55B1 ILE 28 HG12 0.00 0.05 -0.21 -0.04 1.49 1.29 3d55B1 ILE 28 HG13 0.01 -0.04 -0.75 -0.04 1.21 0.39 3d55B1 ILE 28 HG23 0.00 0.01 -0.25 -0.04 0.93 0.65 3d55B1 ILE 28 HD13 -0.00 -0.02 -0.21 -0.04 0.88 0.60 3d55B1 THR 29 H 0.01 0.43 0.19 -0.55 8.28 8.36 3d55B1 THR 29 HA 0.01 0.14 0.79 -0.75 4.39 4.58 3d55B1 THR 29 HB 0.01 -0.07 0.02 -0.04 4.32 4.24 3d55B1 THR 29 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 3d55B1 SER 30 H 0.01 0.43 0.20 -0.55 8.46 8.55 3d55B1 SER 30 HA 0.00 0.07 0.61 -0.75 4.49 4.42 3d55B1 SER 30 HB2 0.00 -0.09 0.28 -0.04 3.95 4.10 3d55B1 SER 30 HB3 0.00 0.02 -0.20 -0.04 3.93 3.72 3d55B1 ARG 31 H 0.00 0.15 0.21 -0.55 8.46 8.27 3d55B1 ARG 31 HA 0.00 0.15 0.62 -0.75 4.34 4.36 3d55B1 ARG 31 HB2 0.00 0.08 0.09 -0.04 1.90 2.03 3d55B1 ARG 31 HB3 0.00 0.02 0.13 -0.04 1.80 1.92 3d55B1 ARG 31 HG2 0.00 0.07 -0.10 -0.04 1.67 1.60 3d55B1 ARG 31 HG3 0.00 0.06 0.03 -0.04 1.67 1.72 3d55B1 ARG 31 HD2 0.00 -0.20 0.24 -0.04 3.22 3.22 3d55B1 ARG 31 HD3 0.00 0.06 0.08 -0.04 3.22 3.32 3d55B1 ALA 32 H 0.00 -0.06 -0.14 -0.55 8.40 7.65 3d55B1 ALA 32 HA 0.00 0.21 0.78 -0.75 4.34 4.57 3d55B1 ALA 32 HB3 0.00 0.00 0.05 -0.04 1.41 1.42 3d55B1 GLY 33 H 0.00 0.25 -0.54 -0.55 8.43 7.60 3d55B1 GLY 33 HA2 0.01 0.03 0.32 -0.51 4.01 3.85 3d55B1 GLY 33 HA3 0.00 0.25 0.77 -0.51 4.01 4.52 3d55B1 ASP 34 H 0.01 0.17 0.19 -0.55 8.40 8.22 3d55B1 ASP 34 HA 0.01 0.29 1.20 -0.75 4.63 5.38 3d55B1 ASP 34 HB2 0.01 -0.02 0.15 -0.04 2.71 2.81 3d55B1 ASP 34 HB3 0.02 0.08 0.11 -0.04 2.70 2.86 3d55B1 ALA 35 H 0.01 0.68 0.42 -0.55 8.40 8.97 3d55B1 ALA 35 HA 0.02 0.16 0.78 -0.75 4.34 4.54 3d55B1 ALA 35 HB3 0.00 0.00 -0.07 -0.04 1.41 1.30 3d55B1 VAL 36 H 0.03 0.28 0.19 -0.55 8.24 8.19 3d55B1 VAL 36 HA 0.03 0.35 0.87 -0.75 4.13 4.63 3d55B1 VAL 36 HB 0.09 -0.05 0.03 -0.04 2.12 2.15 3d55B1 VAL 36 HG13 0.08 0.01 -0.21 -0.04 0.97 0.81 3d55B1 VAL 36 HG23 0.06 -0.01 -0.18 -0.04 0.95 0.78 3d55B1 LEU 37 H 0.02 0.68 0.30 -0.55 8.37 8.82 3d55B1 LEU 37 HA -0.00 0.15 0.90 -0.75 4.35 4.64 3d55B1 LEU 37 HB2 -0.01 -0.01 -0.06 -0.04 1.64 1.52 3d55B1 LEU 37 HB3 -0.00 0.01 0.08 -0.04 1.64 1.68 3d55B1 LEU 37 HG -0.02 0.04 -0.26 -0.04 1.64 1.36 3d55B1 LEU 37 HD13 -0.04 -0.00 0.01 -0.04 0.93 0.85 3d55B1 LEU 37 HD23 -0.03 -0.00 -0.17 -0.04 0.89 0.65 3d55B1 MET 38 H 0.00 0.27 0.12 -0.55 8.47 8.31 3d55B1 MET 38 HA 0.01 0.16 0.64 -0.75 4.52 4.58 3d55B1 MET 38 HB2 0.03 0.02 0.04 -0.04 2.15 2.19 3d55B1 MET 38 HB3 0.06 0.02 -0.27 -0.04 2.03 1.80 3d55B1 MET 38 HG2 0.09 -0.05 -0.12 -0.04 2.63 2.50 3d55B1 MET 38 HG3 0.12 0.14 -0.29 -0.04 2.56 2.49 3d55B1 MET 38 HE3 -0.00 -0.00 -0.17 -0.04 2.10 1.88 3d55B1 SER 39 H 0.02 0.23 0.05 -0.55 8.46 8.22 3d55B1 SER 39 HA 0.01 0.17 0.37 -0.75 4.49 4.29 3d55B1 SER 39 HB2 0.05 -0.09 0.13 -0.04 3.95 4.00 3d55B1 SER 39 HB3 0.06 0.29 -0.11 -0.04 3.93 4.12 3d55B1 ALA 40 H 0.02 0.22 0.20 -0.55 8.40 8.29 3d55B1 ALA 40 HA 0.03 0.13 0.44 -0.75 4.34 4.18 3d55B1 ALA 40 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 3d55B1 ASP 41 H 0.04 0.08 -0.19 -0.55 8.40 7.79 3d55B1 ASP 41 HA 0.04 0.09 0.35 -0.75 4.63 4.36 3d55B1 ASP 41 HB2 0.02 0.03 0.09 -0.04 2.71 2.80 3d55B1 ASP 41 HB3 -0.01 0.08 0.01 -0.04 2.70 2.73 3d55B1 ASP 42 H 0.03 0.10 -0.25 -0.55 8.40 7.73 3d55B1 ASP 42 HA -0.11 0.10 0.31 -0.75 4.63 4.18 3d55B1 ASP 42 HB2 -0.01 0.03 0.09 -0.04 2.71 2.78 3d55B1 ASP 42 HB3 -0.22 0.03 -0.03 -0.04 2.70 2.43 3d55B1 TYR 43 H 0.20 0.34 -0.39 -0.55 8.29 7.89 3d55B1 TYR 43 HA 0.25 0.04 0.24 -0.75 4.56 4.34 3d55B1 TYR 43 HB2 0.09 0.04 0.04 -0.04 3.06 3.20 3d55B1 TYR 43 HB3 0.06 0.07 0.19 -0.04 2.98 3.27 3d55B1 TYR 43 HD2 0.12 0.01 -0.11 -0.04 7.15 7.13 3d55B1 TYR 43 HE2 0.05 0.01 -0.03 -0.04 6.85 6.84 3d55B1 ASP 44 H 0.22 0.70 0.03 -0.55 8.40 8.81 3d55B1 ASP 44 HA 0.13 -0.00 0.34 -0.75 4.63 4.34 3d55B1 ASP 44 HB2 0.08 0.06 0.13 -0.04 2.71 2.94 3d55B1 ASP 44 HB3 0.06 -0.03 -0.03 -0.04 2.70 2.66 3d55B1 ALA 45 H 0.05 0.63 -0.19 -0.55 8.40 8.35 3d55B1 ALA 45 HA 0.04 -0.01 0.62 -0.75 4.34 4.25 3d55B1 ALA 45 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 3d55B1 TRP 46 H 0.17 0.63 -0.13 -0.55 7.97 8.10 3d55B1 TRP 46 HA -0.05 0.03 0.66 -0.75 4.62 4.50 3d55B1 TRP 46 HB2 -0.10 0.22 0.21 -0.04 3.23 3.51 3d55B1 TRP 46 HB3 -0.20 -0.04 0.01 -0.04 3.23 2.96 3d55B1 TRP 46 HD1 -0.04 -0.03 0.08 -0.04 7.22 7.19 3d55B1 TRP 46 HE1 -0.02 -0.01 -0.00 -0.04 10.20 10.13 3d55B1 TRP 46 HE3 -0.05 -0.01 -0.04 -0.04 7.59 7.44 3d55B1 TRP 46 HZ2 -0.00 -0.00 -0.02 -0.04 7.44 7.38 3d55B1 TRP 46 HZ3 0.04 -0.03 -0.05 -0.04 7.13 7.05 3d55B1 TRP 46 HH2 0.01 -0.00 -0.03 -0.04 7.19 7.13 3d55B1 GLN 47 H -0.04 0.55 0.06 -0.55 8.47 8.49 3d55B1 GLN 47 HA -0.10 0.03 0.47 -0.75 4.36 4.00 3d55B1 GLN 47 HB2 -0.12 0.11 0.17 -0.04 2.15 2.26 3d55B1 GLN 47 HB3 -0.04 -0.00 -0.10 -0.04 2.02 1.84 3d55B1 GLN 47 HG2 -0.12 -0.02 0.05 -0.04 2.40 2.27 3d55B1 GLN 47 HG3 -0.34 0.01 0.04 -0.04 2.39 2.06 3d55B1 GLN 47 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 3d55B1 GLN 47 HE22 -0.02 -0.00 -0.00 -0.04 7.69 7.63 3d55B1 GLU 48 H 0.04 0.63 -0.06 -0.55 8.60 8.67 3d55B1 GLU 48 HA 0.08 0.01 0.33 -0.75 4.29 3.95 3d55B1 GLU 48 HB2 0.03 0.03 0.12 -0.04 2.09 2.23 3d55B1 GLU 48 HB3 0.05 0.04 0.14 -0.04 1.99 2.18 3d55B1 GLU 48 HG2 0.04 -0.01 -0.05 -0.04 2.34 2.29 3d55B1 GLU 48 HG3 0.09 -0.01 -0.30 -0.04 2.34 2.08 3d55B1 THR 49 H 0.09 0.53 -0.11 -0.55 8.28 8.24 3d55B1 THR 49 HA 0.06 -0.01 0.55 -0.75 4.39 4.23 3d55B1 THR 49 HB 0.12 0.10 0.17 -0.04 4.32 4.67 3d55B1 THR 49 HG23 0.05 -0.03 -0.01 -0.04 1.22 1.19 3d55B1 VAL 50 H 0.07 0.48 -0.22 -0.55 8.24 8.02 3d55B1 VAL 50 HA 0.01 0.02 0.53 -0.75 4.13 3.94 3d55B1 VAL 50 HB -0.03 0.11 0.12 -0.04 2.12 2.29 3d55B1 VAL 50 HG13 -0.05 -0.02 -0.11 -0.04 0.97 0.74 3d55B1 VAL 50 HG23 -0.05 0.01 0.03 -0.04 0.95 0.90 3d55B1 TYR 51 H 0.13 0.51 -0.11 -0.55 8.29 8.27 3d55B1 TYR 51 HA -0.02 -0.00 0.51 -0.75 4.56 4.30 3d55B1 TYR 51 HB2 -0.02 -0.03 0.12 -0.04 3.06 3.09 3d55B1 TYR 51 HB3 -0.01 0.13 0.23 -0.04 2.98 3.30 3d55B1 TYR 51 HD2 -0.01 0.03 -0.03 -0.04 7.15 7.10 3d55B1 TYR 51 HE2 -0.00 -0.02 -0.03 -0.04 6.85 6.75 3d55B1 LEU 52 H 0.10 0.61 -0.16 -0.55 8.37 8.37 3d55B1 LEU 52 HA -0.22 -0.02 0.41 -0.75 4.35 3.77 3d55B1 LEU 52 HB2 0.03 0.14 0.18 -0.04 1.64 1.95 3d55B1 LEU 52 HB3 -0.01 -0.08 0.02 -0.04 1.64 1.53 3d55B1 LEU 52 HG 0.20 0.06 0.03 -0.04 1.64 1.88 3d55B1 LEU 52 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.89 3d55B1 LEU 52 HD23 0.04 -0.02 0.03 -0.04 0.89 0.89 3d55B1 LEU 53 H -0.04 0.38 -0.27 -0.55 8.37 7.90 3d55B1 LEU 53 HA -0.05 0.07 0.42 -0.75 4.35 4.04 3d55B1 LEU 53 HB2 -0.03 0.13 0.08 -0.04 1.64 1.78 3d55B1 LEU 53 HB3 -0.03 -0.06 0.00 -0.04 1.64 1.51 3d55B1 LEU 53 HG -0.01 -0.07 0.02 -0.04 1.64 1.55 3d55B1 LEU 53 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.80 3d55B1 LEU 53 HD23 0.01 0.11 0.02 -0.04 0.89 0.99 3d55B1 ARG 54 H -0.15 0.39 -0.45 -0.55 8.46 7.70 3d55B1 ARG 54 HA -0.08 -0.03 0.48 -0.75 4.34 3.95 3d55B1 ARG 54 HB2 -0.33 0.37 0.14 -0.04 1.90 2.04 3d55B1 ARG 54 HB3 -0.17 -0.10 -0.07 -0.04 1.80 1.43 3d55B1 ARG 54 HG2 -0.08 -0.08 0.10 -0.04 1.67 1.57 3d55B1 ARG 54 HG3 -0.11 0.03 0.13 -0.04 1.67 1.67 3d55B1 ARG 54 HD2 -0.42 0.06 0.06 -0.04 3.22 2.88 3d55B1 ARG 54 HD3 -0.07 -0.08 0.03 -0.04 3.22 3.06 3d55B1 SER 55 H -0.11 0.43 -0.30 -0.55 8.46 7.93 3d55B1 SER 55 HA -0.05 0.17 0.83 -0.75 4.49 4.68 3d55B1 SER 55 HB2 -0.06 -0.07 0.15 -0.04 3.95 3.93 3d55B1 SER 55 HB3 -0.04 -0.07 0.08 -0.04 3.93 3.86 3d55B1 PRO 56 HA -0.02 0.14 0.43 -0.51 4.44 4.48 3d55B1 PRO 56 HB2 -0.02 -0.04 0.08 -0.04 2.28 2.27 3d55B1 PRO 56 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 3d55B1 PRO 56 HG2 -0.02 0.01 0.10 -0.04 2.03 2.08 3d55B1 PRO 56 HG3 -0.02 0.14 0.07 -0.04 2.03 2.17 3d55B1 PRO 56 HD2 -0.03 0.01 0.24 -0.04 3.68 3.87 3d55B1 PRO 56 HD3 -0.03 0.36 0.16 -0.04 3.65 4.10 3d55B1 GLU 57 H -0.02 0.12 -0.28 -0.55 8.60 7.88 3d55B1 GLU 57 HA -0.01 0.05 0.37 -0.75 4.29 3.94 3d55B1 GLU 57 HB2 -0.02 0.02 0.02 -0.04 2.09 2.08 3d55B1 GLU 57 HB3 -0.01 0.01 0.04 -0.04 1.99 1.99 3d55B1 GLU 57 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 3d55B1 GLU 57 HG3 -0.01 0.04 0.03 -0.04 2.34 2.35 3d55B1 ASN 58 H -0.03 0.52 -0.28 -0.55 8.53 8.20 3d55B1 ASN 58 HA -0.01 -0.02 0.64 -0.75 4.76 4.62 3d55B1 ASN 58 HB2 -0.05 0.44 0.07 -0.04 2.88 3.30 3d55B1 ASN 58 HB3 -0.02 -0.12 0.02 -0.04 2.79 2.63 3d55B1 ASN 58 HD21 -0.06 -0.09 0.07 -0.04 7.03 6.91 3d55B1 ASN 58 HD22 -0.10 0.38 0.23 -0.04 7.74 8.21 3d55B1 ALA 59 H -0.01 0.64 -0.26 -0.55 8.40 8.22 3d55B1 ALA 59 HA -0.00 0.04 0.33 -0.75 4.34 3.95 3d55B1 ALA 59 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 3d55B1 ARG 60 H -0.00 0.26 -0.06 -0.55 8.46 8.11 3d55B1 ARG 60 HA 0.00 0.04 0.35 -0.75 4.34 3.98 3d55B1 ARG 60 HB2 0.00 0.00 0.10 -0.04 1.90 1.96 3d55B1 ARG 60 HB3 -0.00 0.10 0.04 -0.04 1.80 1.90 3d55B1 ARG 60 HG2 0.00 -0.04 -0.25 -0.04 1.67 1.35 3d55B1 ARG 60 HG3 0.00 -0.01 0.01 -0.04 1.67 1.64 3d55B1 ARG 60 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 3d55B1 ARG 60 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 3d55B1 ARG 61 H 0.00 0.26 -0.35 -0.55 8.46 7.82 3d55B1 ARG 61 HA 0.01 0.01 0.58 -0.75 4.34 4.19 3d55B1 ARG 61 HB2 0.00 0.11 0.11 -0.04 1.90 2.08 3d55B1 ARG 61 HB3 0.01 -0.03 0.00 -0.04 1.80 1.74 3d55B1 ARG 61 HG2 0.01 -0.03 0.03 -0.04 1.67 1.63 3d55B1 ARG 61 HG3 -0.00 0.11 0.03 -0.04 1.67 1.76 3d55B1 ARG 61 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 3d55B1 ARG 61 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 3d55B1 LEU 62 H 0.00 0.68 -0.06 -0.55 8.37 8.45 3d55B1 LEU 62 HA 0.01 0.01 0.55 -0.75 4.35 4.16 3d55B1 LEU 62 HB2 0.01 0.02 0.11 -0.04 1.64 1.74 3d55B1 LEU 62 HB3 0.01 0.09 0.22 -0.04 1.64 1.92 3d55B1 LEU 62 HG 0.01 -0.01 -0.22 -0.04 1.64 1.37 3d55B1 LEU 62 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 3d55B1 LEU 62 HD23 0.02 0.00 0.01 -0.04 0.89 0.88 3d55B1 MET 63 H 0.01 0.58 0.08 -0.55 8.47 8.59 3d55B1 MET 63 HA 0.01 -0.01 0.38 -0.75 4.52 4.14 3d55B1 MET 63 HB2 0.01 -0.02 0.12 -0.04 2.15 2.21 3d55B1 MET 63 HB3 0.00 0.12 0.24 -0.04 2.03 2.35 3d55B1 MET 63 HG2 0.01 0.03 -0.25 -0.04 2.63 2.38 3d55B1 MET 63 HG3 0.01 -0.04 -0.04 -0.04 2.56 2.44 3d55B1 MET 63 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 3d55B1 GLU 64 H 0.01 0.55 -0.22 -0.55 8.60 8.39 3d55B1 GLU 64 HA 0.01 0.01 0.53 -0.75 4.29 4.08 3d55B1 GLU 64 HB2 0.01 0.06 0.18 -0.04 2.09 2.30 3d55B1 GLU 64 HB3 0.02 -0.04 0.04 -0.04 1.99 1.96 3d55B1 GLU 64 HG2 0.01 -0.05 0.03 -0.04 2.34 2.28 3d55B1 GLU 64 HG3 0.01 0.22 0.13 -0.04 2.34 2.66 3d55B1 ALA 65 H 0.01 0.61 -0.13 -0.55 8.40 8.34 3d55B1 ALA 65 HA 0.02 -0.01 0.47 -0.75 4.34 4.06 3d55B1 ALA 65 HB3 0.01 0.02 0.16 -0.04 1.41 1.56 3d55B1 VAL 66 H 0.01 0.59 -0.15 -0.55 8.24 8.14 3d55B1 VAL 66 HA 0.00 0.02 0.35 -0.75 4.13 3.75 3d55B1 VAL 66 HB 0.00 0.13 0.11 -0.04 2.12 2.32 3d55B1 VAL 66 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.80 3d55B1 VAL 66 HG23 0.00 0.05 -0.01 -0.04 0.95 0.95 3d55B1 ALA 67 H 0.01 0.54 -0.09 -0.55 8.40 8.32 3d55B1 ALA 67 HA 0.01 0.01 0.56 -0.75 4.34 4.17 3d55B1 ALA 67 HB3 0.01 0.04 0.13 -0.04 1.41 1.55 3d55B1 ARG 68 H 0.02 0.56 -0.15 -0.55 8.46 8.34 3d55B1 ARG 68 HA 0.03 -0.00 0.52 -0.75 4.34 4.14 3d55B1 ARG 68 HB2 0.03 0.12 0.19 -0.04 1.90 2.19 3d55B1 ARG 68 HB3 0.05 -0.07 0.07 -0.04 1.80 1.81 3d55B1 ARG 68 HG2 0.05 -0.06 0.03 -0.04 1.67 1.65 3d55B1 ARG 68 HG3 0.03 0.15 0.04 -0.04 1.67 1.85 3d55B1 ARG 68 HD2 0.08 -0.04 0.01 -0.04 3.22 3.24 3d55B1 ARG 68 HD3 0.06 -0.02 -0.01 -0.04 3.22 3.20 3d55B1 ASP 69 H 0.01 0.38 -0.23 -0.55 8.40 8.01 3d55B1 ASP 69 HA 0.01 -0.01 0.48 -0.75 4.63 4.35 3d55B1 ASP 69 HB2 0.00 0.19 0.19 -0.04 2.71 3.05 3d55B1 ASP 69 HB3 -0.00 -0.06 -0.01 -0.04 2.70 2.59 3d55B1 LYS 70 H 0.01 0.40 -0.18 -0.55 8.42 8.10 3d55B1 LYS 70 HA 0.01 0.05 0.47 -0.75 4.32 4.10 3d55B1 LYS 70 HB2 0.01 0.05 0.13 -0.04 1.87 2.02 3d55B1 LYS 70 HB3 0.01 -0.05 0.06 -0.04 1.79 1.76 3d55B1 LYS 70 HG2 0.00 -0.05 -0.01 -0.04 1.46 1.36 3d55B1 LYS 70 HG3 0.00 0.27 0.09 -0.04 1.46 1.77 3d55B1 LYS 70 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.62 3d55B1 LYS 70 HD3 0.00 -0.03 0.01 -0.04 1.68 1.61 3d55B1 LYS 70 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3d55B1 LYS 70 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 3d55B1 ALA 71 H 0.02 0.33 -0.32 -0.55 8.40 7.89 3d55B1 ALA 71 HA 0.02 -0.00 0.41 -0.75 4.34 4.01 3d55B1 ALA 71 HB3 0.03 -0.01 0.14 -0.04 1.41 1.54 3d55B1 GLY 72 H 0.05 0.40 0.01 -0.55 8.43 8.34 3d55B1 GLY 72 HA2 0.05 0.13 0.26 -0.51 4.01 3.94 3d55B1 GLY 72 HA3 0.05 0.12 0.75 -0.51 4.01 4.41 3d55B1 HIS 73 H 0.13 0.17 0.18 -0.55 8.41 8.35 3d55B1 HIS 73 HA 0.03 0.16 0.52 -0.75 4.63 4.58 3d55B1 HIS 73 HB2 -0.00 0.06 0.13 -0.04 3.26 3.41 3d55B1 HIS 73 HB3 0.03 -0.02 0.13 -0.04 3.20 3.30 3d55B1 HIS 73 HD2 0.03 0.02 -0.02 -0.04 6.97 6.96 3d55B1 HIS 73 HE1 -0.13 0.03 0.01 -0.04 7.75 7.61 3d55B1 SER 74 H 0.07 0.07 0.01 -0.55 8.46 8.06 3d55B1 SER 74 HA -0.03 0.04 0.40 -0.75 4.49 4.14 3d55B1 SER 74 HB2 0.03 0.07 -0.11 -0.04 3.95 3.90 3d55B1 SER 74 HB3 0.01 0.06 -0.08 -0.04 3.93 3.88 3d55B1 ALA 75 H 0.05 0.27 -0.53 -0.55 8.40 7.64 3d55B1 ALA 75 HA 0.01 0.08 0.39 -0.75 4.34 4.06 3d55B1 ALA 75 HB3 0.05 0.04 0.02 -0.04 1.41 1.47 3d55B1 PHE 76 H 0.16 0.30 -0.08 -0.55 8.34 8.17 3d55B1 PHE 76 HA -0.02 0.04 0.50 -0.75 4.62 4.38 3d55B1 PHE 76 HB2 0.04 0.02 0.20 -0.04 3.15 3.37 3d55B1 PHE 76 HB3 -0.20 0.12 0.23 -0.04 3.06 3.17 3d55B1 PHE 76 HD2 -0.02 0.00 -0.03 -0.04 7.28 7.20 3d55B1 PHE 76 HE2 0.05 0.00 -0.02 -0.04 7.38 7.37 3d55B1 PHE 76 HZ 0.03 0.01 -0.02 -0.04 7.32 7.30 3d55B1 THR 77 H -0.08 0.35 -0.08 -0.55 8.28 7.92 3d55B1 THR 77 HA -0.15 0.01 0.31 -0.75 4.39 3.81 3d55B1 THR 77 HB -0.10 0.08 0.04 -0.04 4.32 4.29 3d55B1 THR 77 HG23 -0.05 0.00 -0.08 -0.04 1.22 1.06 3d55B1 LYS 78 H -0.08 0.27 -0.49 -0.55 8.42 7.56 3d55B1 LYS 78 HA -0.07 0.04 0.51 -0.75 4.32 4.05 3d55B1 LYS 78 HB2 -0.04 0.00 0.07 -0.04 1.87 1.87 3d55B1 LYS 78 HB3 -0.04 0.12 0.13 -0.04 1.79 1.95 3d55B1 LYS 78 HG2 -0.04 -0.03 0.03 -0.04 1.46 1.38 3d55B1 LYS 78 HG3 -0.03 -0.03 -0.00 -0.04 1.46 1.36 3d55B1 LYS 78 HD2 -0.04 0.01 -0.33 -0.04 1.69 1.29 3d55B1 LYS 78 HD3 -0.02 -0.04 -0.06 -0.04 1.68 1.52 3d55B1 LYS 78 HE2 -0.04 0.11 -0.01 -0.04 2.99 3.01 3d55B1 LYS 78 HE3 -0.03 -0.04 -0.05 -0.04 2.99 2.84 3d55B1 SER 79 H -0.11 0.43 0.03 -0.55 8.46 8.26 3d55B1 SER 79 HA -0.10 -0.01 0.55 -0.75 4.49 4.18 3d55B1 SER 79 HB2 -0.32 0.22 0.30 -0.04 3.95 4.11 3d55B1 SER 79 HB3 -0.18 -0.04 0.02 -0.04 3.93 3.69 3d55B1 VAL 80 H -0.43 0.47 0.02 -0.55 8.24 7.74 3d55B1 VAL 80 HA -0.21 -0.03 0.39 -0.75 4.13 3.52 3d55B1 VAL 80 HB -0.22 0.09 0.10 -0.04 2.12 2.06 3d55B1 VAL 80 HG13 -0.07 -0.02 -0.21 -0.04 0.97 0.63 3d55B1 VAL 80 HG23 -0.49 -0.01 -0.03 -0.04 0.95 0.38 3d55B1 ASP 81 H -0.11 0.46 -0.25 -0.55 8.40 7.95 3d55B1 ASP 81 HA -0.05 -0.07 0.39 -0.75 4.63 4.14 3d55B1 ASP 81 HB2 -0.06 0.14 0.21 -0.04 2.71 2.96 3d55B1 ASP 81 HB3 -0.04 -0.11 0.03 -0.04 2.70 2.53 3d55B1 GLU 82 H -0.07 0.43 -0.04 -0.55 8.60 8.38 3d55B1 GLU 82 HA -0.03 -0.10 0.42 -0.75 4.29 3.82 3d55B1 GLU 82 HB2 -0.03 -0.10 0.13 -0.04 2.09 2.04 3d55B1 GLU 82 HB3 -0.05 0.09 0.25 -0.04 1.99 2.23 3d55B1 GLU 82 HG2 -0.03 -0.08 -0.02 -0.04 2.34 2.17 3d55B1 GLU 82 HG3 -0.04 0.07 -0.49 -0.04 2.34 1.85 3d55B1 LEU 83 H -0.03 0.02 0.24 -0.55 8.37 8.06 3d55B1 LEU 83 HA -0.03 0.24 0.91 -0.75 4.35 4.72 3d55B1 LEU 83 HB2 -0.03 0.30 0.06 -0.04 1.64 1.94 3d55B1 LEU 83 HB3 -0.02 -0.13 0.01 -0.04 1.64 1.46 3d55B1 LEU 83 HG -0.02 -0.21 0.07 -0.04 1.64 1.44 3d55B1 LEU 83 HD13 -0.03 0.12 0.01 -0.04 0.93 0.98 3d55B1 LEU 83 HD23 -0.03 0.03 0.00 -0.04 0.89 0.85 3d55B1 ARG 84 H -0.02 0.09 0.06 -0.55 8.46 8.05 3d55B1 ARG 84 HA -0.01 0.11 -0.08 -0.75 4.34 3.60 3d55B1 ARG 84 HB2 -0.01 0.02 0.05 -0.04 1.90 1.92 3d55B1 ARG 84 HB3 -0.01 0.03 0.12 -0.04 1.80 1.89 3d55B1 ARG 84 HG2 -0.01 0.00 0.05 -0.04 1.67 1.68 3d55B1 ARG 84 HG3 -0.01 0.00 0.06 -0.04 1.67 1.69 3d55B1 ARG 84 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.20 3d55B1 ARG 84 HD3 -0.01 0.01 0.03 -0.04 3.22 3.21