============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 17 0.900 64.948 171.843 101.629 -99.200 -91.000 HIS 30 0.900 48.636 187.431 111.141 -99.200 -91.000 HIS 34 0.900 44.863 187.994 112.629 -99.200 -91.000 PHE 35 1.000 43.896 193.523 107.573 -99.200 -91.000 TRP 53 1.040 61.668 184.429 99.045 -99.200 -91.000 TRP6 53 1.020 62.518 182.467 98.028 -99.200 -91.000 PHE 71 1.000 41.282 198.871 98.245 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i56X1 GLU 7 HA 0.24 0.12 0.46 -0.75 4.29 4.35 3i56X1 GLU 7 HB2 0.11 -0.12 0.16 -0.04 2.09 2.20 3i56X1 GLU 7 HB3 0.08 -0.04 0.09 -0.04 1.99 2.07 3i56X1 GLU 7 HG2 0.08 -0.04 -0.21 -0.04 2.34 2.12 3i56X1 GLU 7 HG3 0.10 0.23 -0.04 -0.04 2.34 2.58 3i56X1 ARG 8 H 0.24 0.48 0.32 -0.55 8.46 8.95 3i56X1 ARG 8 HA 0.08 0.06 0.54 -0.75 4.34 4.27 3i56X1 ARG 8 HB2 0.05 -0.06 0.13 -0.04 1.90 1.98 3i56X1 ARG 8 HB3 0.05 0.15 -0.16 -0.04 1.80 1.79 3i56X1 ARG 8 HG2 0.22 -0.01 -0.11 -0.04 1.67 1.73 3i56X1 ARG 8 HG3 0.12 -0.04 -0.35 -0.04 1.67 1.36 3i56X1 ARG 8 HD2 -0.16 -0.03 -0.11 -0.04 3.22 2.89 3i56X1 ARG 8 HD3 -0.06 -0.02 -0.06 -0.04 3.22 3.05 3i56X1 VAL 9 H 0.06 0.19 0.17 -0.55 8.24 8.11 3i56X1 VAL 9 HA 0.07 0.20 0.95 -0.75 4.13 4.59 3i56X1 VAL 9 HB 0.03 -0.01 0.15 -0.04 2.12 2.25 3i56X1 VAL 9 HG13 0.03 -0.01 -0.19 -0.04 0.97 0.75 3i56X1 VAL 9 HG23 0.04 -0.01 -0.08 -0.04 0.95 0.86 3i56X1 VAL 10 H 0.08 0.89 0.41 -0.55 8.24 9.06 3i56X1 VAL 10 HA 0.04 0.19 1.01 -0.75 4.13 4.61 3i56X1 VAL 10 HB 0.12 -0.03 -0.10 -0.04 2.12 2.06 3i56X1 VAL 10 HG13 0.06 0.02 -0.06 -0.04 0.97 0.95 3i56X1 VAL 10 HG23 0.26 0.04 -0.19 -0.04 0.95 1.02 3i56X1 THR 11 H -0.00 0.23 0.13 -0.55 8.28 8.09 3i56X1 THR 11 HA -0.03 0.13 0.79 -0.75 4.39 4.53 3i56X1 THR 11 HB -0.02 0.02 0.14 -0.04 4.32 4.42 3i56X1 THR 11 HG23 -0.03 -0.01 -0.16 -0.04 1.22 0.99 3i56X1 ILE 12 H -0.10 0.61 0.22 -0.55 8.25 8.42 3i56X1 ILE 12 HA -0.51 0.19 0.70 -0.75 4.18 3.81 3i56X1 ILE 12 HB -0.14 -0.05 0.00 -0.04 1.89 1.66 3i56X1 ILE 12 HG12 -0.10 0.15 0.05 -0.04 1.49 1.55 3i56X1 ILE 12 HG13 -0.08 -0.05 -0.06 -0.04 1.21 0.99 3i56X1 ILE 12 HG23 -0.40 0.01 -0.16 -0.04 0.93 0.35 3i56X1 ILE 12 HD13 -0.12 -0.00 -0.17 -0.04 0.88 0.54 3i56X1 PRO 13 HA -0.05 0.20 0.81 -0.51 4.44 4.89 3i56X1 PRO 13 HB2 -0.01 -0.08 0.12 -0.04 2.28 2.26 3i56X1 PRO 13 HB3 -0.02 0.04 0.11 -0.04 2.02 2.10 3i56X1 PRO 13 HG2 0.00 -0.01 0.20 -0.04 2.03 2.17 3i56X1 PRO 13 HG3 0.02 0.05 0.11 -0.04 2.03 2.18 3i56X1 PRO 13 HD2 -0.30 0.08 0.27 -0.04 3.68 3.69 3i56X1 PRO 13 HD3 -0.10 0.28 0.20 -0.04 3.65 4.00 3i56X1 LEU 14 H -0.04 0.83 0.16 -0.55 8.37 8.77 3i56X1 LEU 14 HA -0.03 0.14 0.82 -0.75 4.35 4.52 3i56X1 LEU 14 HB2 -0.04 0.21 0.02 -0.04 1.64 1.78 3i56X1 LEU 14 HB3 -0.04 -0.08 0.10 -0.04 1.64 1.57 3i56X1 LEU 14 HG -0.05 0.05 -0.38 -0.04 1.64 1.21 3i56X1 LEU 14 HD13 -0.04 0.05 -0.13 -0.04 0.93 0.76 3i56X1 LEU 14 HD23 -0.05 0.01 -0.24 -0.04 0.89 0.57 3i56X1 ARG 15 H -0.02 0.17 -0.29 -0.55 8.46 7.77 3i56X1 ARG 15 HA -0.02 0.18 0.60 -0.75 4.34 4.35 3i56X1 ARG 15 HB2 -0.01 0.02 0.08 -0.04 1.90 1.94 3i56X1 ARG 15 HB3 -0.01 0.04 0.09 -0.04 1.80 1.87 3i56X1 ARG 15 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.63 3i56X1 ARG 15 HG3 -0.00 0.00 -0.09 -0.04 1.67 1.54 3i56X1 ARG 15 HD2 0.00 0.00 -0.05 -0.04 3.22 3.14 3i56X1 ARG 15 HD3 -0.00 0.00 0.00 -0.04 3.22 3.18 3i56X1 ASP 16 H -0.01 0.19 -0.21 -0.55 8.40 7.82 3i56X1 ASP 16 HA -0.00 0.14 0.59 -0.75 4.63 4.60 3i56X1 ASP 16 HB2 0.01 0.06 0.03 -0.04 2.71 2.77 3i56X1 ASP 16 HB3 0.00 0.02 0.13 -0.04 2.70 2.81 3i56X1 ALA 17 H -0.02 0.23 -0.77 -0.55 8.40 7.29 3i56X1 ALA 17 HA -0.03 0.10 0.60 -0.75 4.34 4.25 3i56X1 ALA 17 HB3 -0.05 0.06 -0.00 -0.04 1.41 1.37 3i56X1 ARG 18 H -0.02 0.23 -0.24 -0.55 8.46 7.88 3i56X1 ARG 18 HA -0.03 0.15 0.46 -0.75 4.34 4.17 3i56X1 ARG 18 HB2 -0.01 0.09 0.09 -0.04 1.90 2.02 3i56X1 ARG 18 HB3 -0.01 -0.03 0.10 -0.04 1.80 1.81 3i56X1 ARG 18 HG2 -0.03 0.02 0.02 -0.04 1.67 1.64 3i56X1 ARG 18 HG3 -0.02 -0.00 0.10 -0.04 1.67 1.70 3i56X1 ARG 18 HD2 -0.01 -0.03 0.04 -0.04 3.22 3.18 3i56X1 ARG 18 HD3 -0.02 -0.03 0.05 -0.04 3.22 3.18 3i56X1 ALA 19 H -0.02 0.04 -0.57 -0.55 8.40 7.30 3i56X1 ALA 19 HA -0.01 0.06 0.40 -0.75 4.34 4.04 3i56X1 ALA 19 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 3i56X1 GLU 20 H -0.02 0.08 -0.33 -0.55 8.60 7.78 3i56X1 GLU 20 HA -0.02 0.06 0.45 -0.75 4.29 4.03 3i56X1 GLU 20 HB2 -0.03 -0.06 0.03 -0.04 2.09 2.00 3i56X1 GLU 20 HB3 -0.05 0.13 0.01 -0.04 1.99 2.04 3i56X1 GLU 20 HG2 -0.07 -0.01 -0.06 -0.04 2.34 2.16 3i56X1 GLU 20 HG3 -0.08 0.07 -0.10 -0.04 2.34 2.19 3i56X1 PRO 21 HA 0.02 0.05 0.42 -0.51 4.44 4.43 3i56X1 PRO 21 HB2 0.11 -0.09 -0.03 -0.04 2.28 2.23 3i56X1 PRO 21 HB3 0.10 0.05 0.11 -0.04 2.02 2.24 3i56X1 PRO 21 HG2 -0.06 -0.01 0.06 -0.04 2.03 1.98 3i56X1 PRO 21 HG3 0.04 0.05 0.07 -0.04 2.03 2.15 3i56X1 PRO 21 HD2 -0.01 0.07 0.21 -0.04 3.68 3.90 3i56X1 PRO 21 HD3 0.01 0.17 0.13 -0.04 3.65 3.92 3i56X1 ASN 22 H 0.04 0.14 0.17 -0.55 8.53 8.33 3i56X1 ASN 22 HA -0.03 0.21 0.45 -0.75 4.76 4.63 3i56X1 ASN 22 HB2 0.04 -0.06 0.18 -0.04 2.88 3.00 3i56X1 ASN 22 HB3 0.01 0.02 0.09 -0.04 2.79 2.87 3i56X1 ASN 22 HD21 -0.00 0.05 0.06 -0.04 7.03 7.10 3i56X1 ASN 22 HD22 0.01 -0.06 0.09 -0.04 7.74 7.74 3i56X1 HIS 23 H 0.30 0.09 -0.18 -0.55 8.41 8.08 3i56X1 HIS 23 HA -0.05 0.05 0.29 -0.75 4.63 4.17 3i56X1 HIS 23 HB2 -0.02 0.00 0.12 -0.04 3.26 3.33 3i56X1 HIS 23 HB3 -0.02 -0.01 0.07 -0.04 3.20 3.20 3i56X1 HIS 23 HD2 0.00 -0.00 -0.07 -0.04 6.97 6.86 3i56X1 HIS 23 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 3i56X1 LYS 24 H -0.26 0.49 -0.59 -0.55 8.42 7.51 3i56X1 LYS 24 HA -0.26 0.11 0.80 -0.75 4.32 4.22 3i56X1 LYS 24 HB2 -0.30 0.17 -0.02 -0.04 1.87 1.68 3i56X1 LYS 24 HB3 -0.19 -0.09 0.16 -0.04 1.79 1.64 3i56X1 LYS 24 HG2 -0.23 -0.00 -0.01 -0.04 1.46 1.18 3i56X1 LYS 24 HG3 -0.99 -0.05 -0.32 -0.04 1.46 0.06 3i56X1 LYS 24 HD2 -0.13 -0.01 -0.04 -0.04 1.69 1.47 3i56X1 LYS 24 HD3 -0.26 0.00 -0.04 -0.04 1.68 1.34 3i56X1 LYS 24 HE2 -0.10 -0.00 0.01 -0.04 2.99 2.85 3i56X1 LYS 24 HE3 -0.06 -0.01 -0.00 -0.04 2.99 2.88 3i56X1 ARG 25 H -0.18 0.41 0.01 -0.55 8.46 8.15 3i56X1 ARG 25 HA -0.13 0.07 0.37 -0.75 4.34 3.90 3i56X1 ARG 25 HB2 -0.15 0.12 0.27 -0.04 1.90 2.10 3i56X1 ARG 25 HB3 -0.14 -0.10 -0.03 -0.04 1.80 1.49 3i56X1 ARG 25 HG2 -0.08 0.09 -0.03 -0.04 1.67 1.61 3i56X1 ARG 25 HG3 -0.08 0.01 0.05 -0.04 1.67 1.61 3i56X1 ARG 25 HD2 -0.05 -0.09 0.08 -0.04 3.22 3.12 3i56X1 ARG 25 HD3 -0.07 0.34 0.21 -0.04 3.22 3.66 3i56X1 ALA 26 H -0.44 0.56 -0.00 -0.55 8.40 7.97 3i56X1 ALA 26 HA -0.39 0.08 0.33 -0.75 4.34 3.60 3i56X1 ALA 26 HB3 -1.46 0.03 0.04 -0.04 1.41 -0.03 3i56X1 ASP 27 H -0.29 0.22 -0.25 -0.55 8.40 7.54 3i56X1 ASP 27 HA 0.14 0.05 0.39 -0.75 4.63 4.47 3i56X1 ASP 27 HB2 -0.04 0.14 0.11 -0.04 2.71 2.88 3i56X1 ASP 27 HB3 0.07 -0.02 0.05 -0.04 2.70 2.77 3i56X1 LYS 28 H -0.10 0.40 -0.13 -0.55 8.42 8.04 3i56X1 LYS 28 HA -0.02 0.02 0.37 -0.75 4.32 3.93 3i56X1 LYS 28 HB2 -0.06 0.03 0.10 -0.04 1.87 1.90 3i56X1 LYS 28 HB3 -0.07 0.17 0.12 -0.04 1.79 1.97 3i56X1 LYS 28 HG2 -0.03 0.01 0.05 -0.04 1.46 1.45 3i56X1 LYS 28 HG3 -0.02 -0.04 -0.06 -0.04 1.46 1.30 3i56X1 LYS 28 HD2 -0.01 -0.05 0.06 -0.04 1.69 1.64 3i56X1 LYS 28 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 3i56X1 LYS 28 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.97 3i56X1 LYS 28 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3i56X1 ALA 29 H -0.09 0.50 -0.19 -0.55 8.40 8.07 3i56X1 ALA 29 HA -0.04 -0.00 0.34 -0.75 4.34 3.88 3i56X1 ALA 29 HB3 -0.09 0.07 0.09 -0.04 1.41 1.44 3i56X1 MET 30 H 0.01 0.44 -0.31 -0.55 8.47 8.06 3i56X1 MET 30 HA 0.05 -0.01 0.22 -0.75 4.52 4.02 3i56X1 MET 30 HB2 0.15 0.21 0.16 -0.04 2.15 2.62 3i56X1 MET 30 HB3 0.10 0.08 0.02 -0.04 2.03 2.20 3i56X1 MET 30 HG2 0.17 -0.01 -0.00 -0.04 2.63 2.75 3i56X1 MET 30 HG3 0.08 -0.05 0.01 -0.04 2.56 2.56 3i56X1 MET 30 HE3 0.38 0.05 0.02 -0.04 2.10 2.50 3i56X1 ILE 31 H 0.02 0.33 -0.33 -0.55 8.25 7.72 3i56X1 ILE 31 HA 0.03 0.05 0.53 -0.75 4.18 4.04 3i56X1 ILE 31 HB 0.01 0.15 0.13 -0.04 1.89 2.14 3i56X1 ILE 31 HG12 0.03 -0.04 0.01 -0.04 1.49 1.45 3i56X1 ILE 31 HG13 0.03 0.17 0.08 -0.04 1.21 1.45 3i56X1 ILE 31 HG23 0.02 -0.02 -0.01 -0.04 0.93 0.88 3i56X1 ILE 31 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78 3i56X1 LEU 32 H 0.01 0.52 -0.15 -0.55 8.37 8.21 3i56X1 LEU 32 HA 0.04 -0.00 0.34 -0.75 4.35 3.97 3i56X1 LEU 32 HB2 -0.00 0.20 0.14 -0.04 1.64 1.94 3i56X1 LEU 32 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.58 3i56X1 LEU 32 HG 0.00 0.16 -0.03 -0.04 1.64 1.74 3i56X1 LEU 32 HD13 -0.01 -0.00 -0.31 -0.04 0.93 0.57 3i56X1 LEU 32 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 3i56X1 ILE 33 H 0.02 0.37 -0.32 -0.55 8.25 7.78 3i56X1 ILE 33 HA 0.02 0.05 0.38 -0.75 4.18 3.88 3i56X1 ILE 33 HB 0.03 0.11 0.03 -0.04 1.89 2.02 3i56X1 ILE 33 HG12 -0.02 -0.04 -0.11 -0.04 1.49 1.28 3i56X1 ILE 33 HG13 -0.00 0.22 -0.06 -0.04 1.21 1.33 3i56X1 ILE 33 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 3i56X1 ILE 33 HD13 0.01 -0.02 -0.17 -0.04 0.88 0.66 3i56X1 ARG 34 H 0.04 0.35 -0.23 -0.55 8.46 8.07 3i56X1 ARG 34 HA 0.03 0.01 0.28 -0.75 4.34 3.91 3i56X1 ARG 34 HB2 0.02 0.05 0.13 -0.04 1.90 2.06 3i56X1 ARG 34 HB3 0.03 0.12 0.18 -0.04 1.80 2.09 3i56X1 ARG 34 HG2 0.02 -0.11 -0.08 -0.04 1.67 1.46 3i56X1 ARG 34 HG3 0.01 0.03 0.08 -0.04 1.67 1.75 3i56X1 ARG 34 HD2 0.02 -0.05 0.01 -0.04 3.22 3.16 3i56X1 ARG 34 HD3 0.01 0.11 0.03 -0.04 3.22 3.32 3i56X1 GLU 35 H 0.06 0.55 -0.19 -0.55 8.60 8.48 3i56X1 GLU 35 HA 0.05 -0.01 0.34 -0.75 4.29 3.91 3i56X1 GLU 35 HB2 0.07 0.08 0.11 -0.04 2.09 2.31 3i56X1 GLU 35 HB3 0.06 -0.04 0.01 -0.04 1.99 1.97 3i56X1 GLU 35 HG2 0.03 -0.07 0.02 -0.04 2.34 2.27 3i56X1 GLU 35 HG3 0.03 0.22 0.03 -0.04 2.34 2.58 3i56X1 HIS 36 H 0.19 0.36 -0.43 -0.55 8.41 7.99 3i56X1 HIS 36 HA 0.17 0.03 0.44 -0.75 4.63 4.52 3i56X1 HIS 36 HB2 0.07 0.21 0.16 -0.04 3.26 3.66 3i56X1 HIS 36 HB3 0.07 0.07 0.17 -0.04 3.20 3.47 3i56X1 HIS 36 HD2 0.10 0.00 0.04 -0.04 6.97 7.06 3i56X1 HIS 36 HE1 -0.31 -0.02 -0.12 -0.04 7.75 7.25 3i56X1 LEU 37 H 0.21 0.60 -0.02 -0.55 8.37 8.61 3i56X1 LEU 37 HA 0.36 0.01 0.23 -0.75 4.35 4.20 3i56X1 LEU 37 HB2 0.04 0.09 -0.00 -0.04 1.64 1.72 3i56X1 LEU 37 HB3 -0.09 -0.02 -0.08 -0.04 1.64 1.41 3i56X1 LEU 37 HG 0.17 0.01 -0.01 -0.04 1.64 1.77 3i56X1 LEU 37 HD13 -0.01 -0.01 -0.21 -0.04 0.93 0.67 3i56X1 LEU 37 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 3i56X1 ALA 38 H 0.09 0.35 -0.54 -0.55 8.40 7.76 3i56X1 ALA 38 HA 0.06 0.00 0.23 -0.75 4.34 3.88 3i56X1 ALA 38 HB3 0.03 0.06 -0.09 -0.04 1.41 1.37 3i56X1 LYS 39 H 0.04 0.33 -0.22 -0.55 8.42 8.02 3i56X1 LYS 39 HA -0.06 0.06 0.49 -0.75 4.32 4.05 3i56X1 LYS 39 HB2 -0.06 0.05 0.16 -0.04 1.87 1.98 3i56X1 LYS 39 HB3 -0.17 0.11 0.22 -0.04 1.79 1.90 3i56X1 LYS 39 HG2 -0.36 -0.00 -0.12 -0.04 1.46 0.93 3i56X1 LYS 39 HG3 -0.14 -0.04 0.05 -0.04 1.46 1.29 3i56X1 LYS 39 HD2 -0.29 0.02 0.00 -0.04 1.69 1.38 3i56X1 LYS 39 HD3 -0.22 -0.04 -0.02 -0.04 1.68 1.36 3i56X1 LYS 39 HE2 -0.06 -0.03 0.01 -0.04 2.99 2.86 3i56X1 LYS 39 HE3 -0.04 0.06 0.01 -0.04 2.99 2.98 3i56X1 HIS 40 H 0.10 0.55 -0.02 -0.55 8.41 8.49 3i56X1 HIS 40 HA -0.11 0.11 0.51 -0.75 4.63 4.38 3i56X1 HIS 40 HB2 0.03 0.03 -0.03 -0.04 3.26 3.25 3i56X1 HIS 40 HB3 -0.19 -0.02 0.02 -0.04 3.20 2.96 3i56X1 HIS 40 HD2 -0.13 -0.00 0.00 -0.04 6.97 6.80 3i56X1 HIS 40 HE1 -0.32 -0.03 0.00 -0.04 7.75 7.36 3i56X1 PHE 41 H 0.26 0.25 -0.44 -0.55 8.34 7.87 3i56X1 PHE 41 HA 0.02 0.19 0.82 -0.75 4.62 4.90 3i56X1 PHE 41 HB2 0.02 0.23 0.01 -0.04 3.15 3.36 3i56X1 PHE 41 HB3 0.01 -0.03 0.03 -0.04 3.06 3.03 3i56X1 PHE 41 HD2 0.05 0.02 -0.13 -0.04 7.28 7.18 3i56X1 PHE 41 HE2 0.05 -0.02 -0.16 -0.04 7.38 7.22 3i56X1 PHE 41 HZ 0.04 -0.02 -0.09 -0.04 7.32 7.21 3i56X1 SER 42 H 0.04 0.20 -0.37 -0.55 8.46 7.78 3i56X1 SER 42 HA 0.01 0.08 0.31 -0.75 4.49 4.13 3i56X1 SER 42 HB2 0.02 0.10 -0.11 -0.04 3.95 3.92 3i56X1 SER 42 HB3 0.00 -0.06 0.17 -0.04 3.93 4.00 3i56X1 VAL 43 H 0.06 0.30 -0.10 -0.55 8.24 7.95 3i56X1 VAL 43 HA 0.01 0.20 0.79 -0.75 4.13 4.38 3i56X1 VAL 43 HB 0.02 -0.06 -0.23 -0.04 2.12 1.81 3i56X1 VAL 43 HG13 -0.03 -0.02 -0.07 -0.04 0.97 0.80 3i56X1 VAL 43 HG23 0.05 0.02 -0.40 -0.04 0.95 0.58 3i56X1 ASP 44 H -0.01 0.20 0.12 -0.55 8.40 8.16 3i56X1 ASP 44 HA 0.00 0.16 0.70 -0.75 4.63 4.74 3i56X1 ASP 44 HB2 -0.01 0.04 0.12 -0.04 2.71 2.82 3i56X1 ASP 44 HB3 -0.01 -0.13 0.06 -0.04 2.70 2.58 3i56X1 GLU 45 H 0.00 0.20 0.13 -0.55 8.60 8.38 3i56X1 GLU 45 HA 0.00 0.14 0.29 -0.75 4.29 3.97 3i56X1 GLU 45 HB2 0.01 -0.02 0.04 -0.04 2.09 2.08 3i56X1 GLU 45 HB3 0.01 0.03 0.03 -0.04 1.99 2.02 3i56X1 GLU 45 HG2 0.02 0.09 -0.03 -0.04 2.34 2.38 3i56X1 GLU 45 HG3 0.01 -0.03 0.11 -0.04 2.34 2.38 3i56X1 ASP 46 H -0.01 0.03 -0.38 -0.55 8.40 7.49 3i56X1 ASP 46 HA -0.01 0.11 0.38 -0.75 4.63 4.35 3i56X1 ASP 46 HB2 -0.01 0.02 -0.05 -0.04 2.71 2.63 3i56X1 ASP 46 HB3 -0.01 0.03 0.04 -0.04 2.70 2.72 3i56X1 ALA 47 H -0.02 0.38 -0.30 -0.55 8.40 7.91 3i56X1 ALA 47 HA -0.04 0.14 0.70 -0.75 4.34 4.38 3i56X1 ALA 47 HB3 -0.05 -0.01 0.14 -0.04 1.41 1.45 3i56X1 VAL 48 H -0.03 0.27 -0.34 -0.55 8.24 7.59 3i56X1 VAL 48 HA -0.08 0.14 0.78 -0.75 4.13 4.21 3i56X1 VAL 48 HB -0.02 0.06 0.11 -0.04 2.12 2.22 3i56X1 VAL 48 HG13 -0.06 -0.02 -0.20 -0.04 0.97 0.65 3i56X1 VAL 48 HG23 -0.03 0.03 -0.22 -0.04 0.95 0.70 3i56X1 ARG 49 H -0.07 0.80 0.38 -0.55 8.46 9.01 3i56X1 ARG 49 HA -0.03 0.15 0.90 -0.75 4.34 4.61 3i56X1 ARG 49 HB2 -0.04 0.04 0.01 -0.04 1.90 1.86 3i56X1 ARG 49 HB3 -0.04 -0.10 0.22 -0.04 1.80 1.85 3i56X1 ARG 49 HG2 -0.02 0.03 -0.19 -0.04 1.67 1.46 3i56X1 ARG 49 HG3 -0.02 0.03 -0.01 -0.04 1.67 1.63 3i56X1 ARG 49 HD2 -0.01 0.00 -0.04 -0.04 3.22 3.14 3i56X1 ARG 49 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.14 3i56X1 LEU 50 H -0.01 0.23 0.10 -0.55 8.37 8.14 3i56X1 LEU 50 HA -0.02 0.15 0.82 -0.75 4.35 4.55 3i56X1 LEU 50 HB2 0.01 -0.02 0.11 -0.04 1.64 1.69 3i56X1 LEU 50 HB3 0.01 -0.03 -0.04 -0.04 1.64 1.54 3i56X1 LEU 50 HG -0.00 0.08 -0.11 -0.04 1.64 1.57 3i56X1 LEU 50 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 3i56X1 LEU 50 HD23 -0.01 0.00 -0.28 -0.04 0.89 0.56 3i56X1 ASP 51 H -0.01 0.81 0.42 -0.55 8.40 9.08 3i56X1 ASP 51 HA -0.00 0.12 0.54 -0.75 4.63 4.53 3i56X1 ASP 51 HB2 0.00 0.08 0.17 -0.04 2.71 2.92 3i56X1 ASP 51 HB3 0.00 -0.02 0.39 -0.04 2.70 3.03 3i56X1 PRO 52 HA -0.01 0.04 0.43 -0.51 4.44 4.40 3i56X1 PRO 52 HB2 -0.01 0.02 0.06 -0.04 2.28 2.31 3i56X1 PRO 52 HB3 -0.03 0.05 0.13 -0.04 2.02 2.13 3i56X1 PRO 52 HG2 -0.02 0.06 0.11 -0.04 2.03 2.14 3i56X1 PRO 52 HG3 -0.03 0.09 0.14 -0.04 2.03 2.19 3i56X1 PRO 52 HD2 -0.01 0.09 0.25 -0.04 3.68 3.97 3i56X1 PRO 52 HD3 -0.01 0.25 0.29 -0.04 3.65 4.13 3i56X1 SER 53 H 0.00 0.10 -0.59 -0.55 8.46 7.43 3i56X1 SER 53 HA 0.01 0.10 0.39 -0.75 4.49 4.24 3i56X1 SER 53 HB2 0.01 0.04 0.07 -0.04 3.95 4.03 3i56X1 SER 53 HB3 0.01 0.07 0.10 -0.04 3.93 4.07 3i56X1 ILE 54 H 0.02 0.55 -0.01 -0.55 8.25 8.25 3i56X1 ILE 54 HA 0.03 0.06 0.34 -0.75 4.18 3.86 3i56X1 ILE 54 HB 0.03 0.08 -0.04 -0.04 1.89 1.92 3i56X1 ILE 54 HG12 0.01 0.00 -0.15 -0.04 1.49 1.31 3i56X1 ILE 54 HG13 0.01 -0.09 0.08 -0.04 1.21 1.17 3i56X1 ILE 54 HG23 0.03 0.01 -0.16 -0.04 0.93 0.77 3i56X1 ILE 54 HD13 0.00 -0.01 -0.22 -0.04 0.88 0.62 3i56X1 ASN 55 H 0.04 0.13 -0.30 -0.55 8.53 7.86 3i56X1 ASN 55 HA 0.18 0.07 0.35 -0.75 4.76 4.60 3i56X1 ASN 55 HB2 0.01 0.00 0.07 -0.04 2.88 2.92 3i56X1 ASN 55 HB3 -0.02 0.14 0.18 -0.04 2.79 3.05 3i56X1 ASN 55 HD21 -0.35 -0.00 -0.03 -0.04 7.03 6.61 3i56X1 ASN 55 HD22 -0.14 -0.01 0.01 -0.04 7.74 7.56 3i56X1 GLU 56 H 0.04 0.56 -0.14 -0.55 8.60 8.51 3i56X1 GLU 56 HA 0.10 0.04 0.22 -0.75 4.29 3.89 3i56X1 GLU 56 HB2 0.03 0.07 0.13 -0.04 2.09 2.28 3i56X1 GLU 56 HB3 0.04 -0.01 0.01 -0.04 1.99 1.99 3i56X1 GLU 56 HG2 0.00 0.00 -0.00 -0.04 2.34 2.30 3i56X1 GLU 56 HG3 -0.02 -0.05 -0.02 -0.04 2.34 2.21 3i56X1 ALA 57 H 0.07 0.29 -0.33 -0.55 8.40 7.88 3i56X1 ALA 57 HA 0.05 0.03 0.45 -0.75 4.34 4.11 3i56X1 ALA 57 HB3 0.03 0.01 0.15 -0.04 1.41 1.56 3i56X1 ALA 58 H 0.13 0.45 -0.16 -0.55 8.40 8.27 3i56X1 ALA 58 HA -0.00 0.11 0.64 -0.75 4.34 4.34 3i56X1 ALA 58 HB3 0.04 -0.00 0.07 -0.04 1.41 1.49 3i56X1 TRP 59 H 0.34 0.33 -0.15 -0.55 7.97 7.94 3i56X1 TRP 59 HA -0.01 0.30 0.74 -0.75 4.62 4.89 3i56X1 TRP 59 HB2 -0.01 0.06 0.02 -0.04 3.23 3.26 3i56X1 TRP 59 HB3 -0.00 -0.09 0.09 -0.04 3.23 3.19 3i56X1 TRP 59 HD1 -0.01 0.25 0.04 -0.04 7.22 7.46 3i56X1 TRP 59 HE1 -0.01 0.00 -0.11 -0.04 10.20 10.04 3i56X1 TRP 59 HE3 -0.00 -0.02 -0.10 -0.04 7.59 7.42 3i56X1 TRP 59 HZ2 -0.01 -0.01 -0.10 -0.04 7.44 7.28 3i56X1 TRP 59 HZ3 -0.00 -0.03 -0.03 -0.04 7.13 7.03 3i56X1 TRP 59 HH2 -0.01 -0.00 -0.02 -0.04 7.19 7.12 3i56X1 ALA 60 H 0.11 0.20 -0.50 -0.55 8.40 7.65 3i56X1 ALA 60 HA 0.09 0.02 0.41 -0.75 4.34 4.11 3i56X1 ALA 60 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 3i56X1 ARG 61 H 0.02 0.26 -0.18 -0.55 8.46 8.00 3i56X1 ARG 61 HA 0.02 0.15 0.76 -0.75 4.34 4.52 3i56X1 ARG 61 HB2 -0.02 0.33 0.13 -0.04 1.90 2.31 3i56X1 ARG 61 HB3 -0.00 -0.09 0.20 -0.04 1.80 1.87 3i56X1 ARG 61 HG2 0.01 -0.03 -0.01 -0.04 1.67 1.60 3i56X1 ARG 61 HG3 0.01 -0.05 -0.09 -0.04 1.67 1.50 3i56X1 ARG 61 HD2 -0.01 0.19 0.00 -0.04 3.22 3.36 3i56X1 ARG 61 HD3 -0.01 -0.06 0.01 -0.04 3.22 3.12 3i56X1 GLY 62 H 0.08 0.45 -0.55 -0.55 8.43 7.87 3i56X1 GLY 62 HA2 0.11 0.08 0.27 -0.51 4.01 3.96 3i56X1 GLY 62 HA3 0.02 0.06 0.79 -0.51 4.01 4.38 3i56X1 ARG 63 H -0.03 0.13 0.18 -0.55 8.46 8.18 3i56X1 ARG 63 HA -0.69 0.16 0.66 -0.75 4.34 3.71 3i56X1 ARG 63 HB2 -0.01 -0.01 0.11 -0.04 1.90 1.95 3i56X1 ARG 63 HB3 -0.08 0.08 0.10 -0.04 1.80 1.86 3i56X1 ARG 63 HG2 -0.31 -0.07 -0.01 -0.04 1.67 1.24 3i56X1 ARG 63 HG3 -0.82 -0.06 0.06 -0.04 1.67 0.81 3i56X1 ARG 63 HD2 0.21 -0.03 0.05 -0.04 3.22 3.40 3i56X1 ARG 63 HD3 0.03 0.12 0.12 -0.04 3.22 3.44 3i56X1 ALA 64 H -0.08 0.03 0.01 -0.55 8.40 7.81 3i56X1 ALA 64 HA -0.11 0.28 0.90 -0.75 4.34 4.65 3i56X1 ALA 64 HB3 -0.02 -0.02 0.00 -0.04 1.41 1.33 3i56X1 ASN 65 H -0.08 0.10 -0.33 -0.55 8.53 7.66 3i56X1 ASN 65 HA -0.05 0.22 0.90 -0.75 4.76 5.07 3i56X1 ASN 65 HB2 -0.03 0.18 0.12 -0.04 2.88 3.11 3i56X1 ASN 65 HB3 -0.03 -0.01 0.06 -0.04 2.79 2.77 3i56X1 ASN 65 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.90 3i56X1 ASN 65 HD22 -0.02 0.08 0.04 -0.04 7.74 7.79 3i56X1 THR 66 H -0.10 0.20 -0.24 -0.55 8.28 7.60 3i56X1 THR 66 HA -0.09 0.24 0.59 -0.75 4.39 4.38 3i56X1 THR 66 HB -0.13 -0.08 -0.10 -0.04 4.32 3.97 3i56X1 THR 66 HG23 -0.08 0.01 -0.16 -0.04 1.22 0.95 3i56X1 PRO 67 HA -0.03 0.00 0.57 -0.51 4.44 4.47 3i56X1 PRO 67 HB2 -0.02 0.05 0.11 -0.04 2.28 2.38 3i56X1 PRO 67 HB3 -0.02 -0.00 0.15 -0.04 2.02 2.11 3i56X1 PRO 67 HG2 -0.03 0.02 0.13 -0.04 2.03 2.12 3i56X1 PRO 67 HG3 -0.01 0.08 0.15 -0.04 2.03 2.21 3i56X1 PRO 67 HD2 -0.05 0.11 0.33 -0.04 3.68 4.03 3i56X1 PRO 67 HD3 -0.03 0.16 0.23 -0.04 3.65 3.97 3i56X1 SER 68 H -0.02 0.10 0.15 -0.55 8.46 8.14 3i56X1 SER 68 HA -0.03 0.14 0.32 -0.75 4.49 4.17 3i56X1 SER 68 HB2 -0.02 -0.05 0.04 -0.04 3.95 3.87 3i56X1 SER 68 HB3 -0.02 0.06 0.08 -0.04 3.93 4.01 3i56X1 LYS 69 H -0.03 0.17 -0.22 -0.55 8.42 7.79 3i56X1 LYS 69 HA -0.04 0.33 0.80 -0.75 4.32 4.66 3i56X1 LYS 69 HB2 -0.02 -0.05 -0.08 -0.04 1.87 1.68 3i56X1 LYS 69 HB3 -0.03 -0.06 -0.03 -0.04 1.79 1.63 3i56X1 LYS 69 HG2 -0.03 0.05 -0.10 -0.04 1.46 1.34 3i56X1 LYS 69 HG3 -0.02 -0.05 -0.33 -0.04 1.46 1.02 3i56X1 LYS 69 HD2 -0.01 -0.02 -0.09 -0.04 1.69 1.52 3i56X1 LYS 69 HD3 -0.02 -0.01 -0.10 -0.04 1.68 1.52 3i56X1 LYS 69 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.89 3i56X1 LYS 69 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.85 3i56X1 ILE 70 H -0.05 0.26 0.06 -0.55 8.25 7.98 3i56X1 ILE 70 HA -0.02 0.01 0.41 -0.75 4.18 3.83 3i56X1 ILE 70 HB -0.02 0.21 0.03 -0.04 1.89 2.07 3i56X1 ILE 70 HG12 -0.01 0.04 -0.31 -0.04 1.49 1.17 3i56X1 ILE 70 HG13 -0.00 -0.04 0.06 -0.04 1.21 1.19 3i56X1 ILE 70 HG23 -0.04 -0.00 -0.13 -0.04 0.93 0.72 3i56X1 ILE 70 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.77 3i56X1 ARG 71 H -0.01 0.13 0.13 -0.55 8.46 8.16 3i56X1 ARG 71 HA -0.01 0.20 0.73 -0.75 4.34 4.51 3i56X1 ARG 71 HB2 0.00 -0.08 0.14 -0.04 1.90 1.92 3i56X1 ARG 71 HB3 0.01 0.06 -0.04 -0.04 1.80 1.79 3i56X1 ARG 71 HG2 -0.00 0.04 -0.05 -0.04 1.67 1.62 3i56X1 ARG 71 HG3 -0.01 -0.07 0.00 -0.04 1.67 1.56 3i56X1 ARG 71 HD2 0.00 -0.02 0.02 -0.04 3.22 3.17 3i56X1 ARG 71 HD3 0.00 0.04 -0.03 -0.04 3.22 3.19 3i56X1 VAL 72 H 0.01 0.91 0.43 -0.55 8.24 9.04 3i56X1 VAL 72 HA 0.01 0.12 0.92 -0.75 4.13 4.43 3i56X1 VAL 72 HB -0.00 0.02 -0.25 -0.04 2.12 1.84 3i56X1 VAL 72 HG13 0.03 0.00 -0.16 -0.04 0.97 0.80 3i56X1 VAL 72 HG23 0.00 0.01 -0.15 -0.04 0.95 0.76 3i56X1 ARG 73 H 0.02 0.69 0.32 -0.55 8.46 8.93 3i56X1 ARG 73 HA 0.06 0.20 0.99 -0.75 4.34 4.83 3i56X1 ARG 73 HB2 0.03 -0.06 -0.03 -0.04 1.90 1.80 3i56X1 ARG 73 HB3 0.02 -0.02 0.10 -0.04 1.80 1.86 3i56X1 ARG 73 HG2 0.03 0.00 -0.22 -0.04 1.67 1.45 3i56X1 ARG 73 HG3 0.05 0.05 -0.10 -0.04 1.67 1.63 3i56X1 ARG 73 HD2 0.02 -0.02 -0.08 -0.04 3.22 3.10 3i56X1 ARG 73 HD3 0.03 0.01 -0.09 -0.04 3.22 3.12 3i56X1 ALA 74 H 0.09 0.65 0.40 -0.55 8.40 8.99 3i56X1 ALA 74 HA -0.08 0.23 1.18 -0.75 4.34 4.92 3i56X1 ALA 74 HB3 -0.41 0.00 -0.06 -0.04 1.41 0.91 3i56X1 ALA 75 H -0.07 0.57 0.39 -0.55 8.40 8.75 3i56X1 ALA 75 HA 0.15 0.20 0.97 -0.75 4.34 4.90 3i56X1 ALA 75 HB3 0.20 -0.02 0.06 -0.04 1.41 1.61 3i56X1 ARG 76 H 0.24 0.28 0.20 -0.55 8.46 8.63 3i56X1 ARG 76 HA -0.01 0.29 1.07 -0.75 4.34 4.94 3i56X1 ARG 76 HB2 0.33 0.01 -0.07 -0.04 1.90 2.13 3i56X1 ARG 76 HB3 0.25 0.01 0.14 -0.04 1.80 2.16 3i56X1 ARG 76 HG2 0.12 -0.08 -0.20 -0.04 1.67 1.47 3i56X1 ARG 76 HG3 0.08 0.08 0.04 -0.04 1.67 1.83 3i56X1 ARG 76 HD2 0.26 0.13 0.03 -0.04 3.22 3.60 3i56X1 ARG 76 HD3 0.17 -0.07 -0.01 -0.04 3.22 3.27 3i56X1 PHE 77 H -0.28 0.27 0.23 -0.55 8.34 8.01 3i56X1 PHE 77 HA 0.03 0.20 0.59 -0.75 4.62 4.68 3i56X1 PHE 77 HB2 0.01 -0.21 0.22 -0.04 3.15 3.13 3i56X1 PHE 77 HB3 0.02 0.16 -0.03 -0.04 3.06 3.17 3i56X1 PHE 77 HD2 0.01 -0.04 -0.23 -0.04 7.28 6.98 3i56X1 PHE 77 HE2 -0.01 -0.01 -0.07 -0.04 7.38 7.25 3i56X1 PHE 77 HZ -0.01 -0.00 -0.05 -0.04 7.32 7.22 3i56X1 GLU 78 H 0.30 0.11 0.14 -0.55 8.60 8.61 3i56X1 GLU 78 HA 0.14 0.06 0.36 -0.75 4.29 4.09 3i56X1 GLU 78 HB2 -0.10 0.08 -0.32 -0.04 2.09 1.71 3i56X1 GLU 78 HB3 -0.01 -0.18 0.18 -0.04 1.99 1.95 3i56X1 GLU 78 HG2 0.10 0.00 0.12 -0.04 2.34 2.52 3i56X1 GLU 78 HG3 0.28 0.03 0.01 -0.04 2.34 2.62 3i56X1 GLU 79 H 0.03 0.08 0.16 -0.55 8.60 8.33 3i56X1 GLU 79 HA 0.02 0.18 0.56 -0.75 4.29 4.30 3i56X1 GLU 79 HB2 0.01 0.07 -0.02 -0.04 2.09 2.10 3i56X1 GLU 79 HB3 0.02 0.02 0.09 -0.04 1.99 2.08 3i56X1 GLU 79 HG2 0.02 0.04 0.04 -0.04 2.34 2.40 3i56X1 GLU 79 HG3 0.03 -0.10 0.16 -0.04 2.34 2.38 3i56X1 GLU 80 H -0.01 -0.07 0.02 -0.55 8.60 8.00 3i56X1 GLU 80 HA -0.01 0.15 0.73 -0.75 4.29 4.41 3i56X1 GLU 80 HB2 -0.01 -0.04 0.06 -0.04 2.09 2.05 3i56X1 GLU 80 HB3 -0.03 -0.08 0.05 -0.04 1.99 1.90 3i56X1 GLU 80 HG2 -0.02 0.10 -0.02 -0.04 2.34 2.36 3i56X1 GLU 80 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.27 3i56X1 GLY 81 H -0.04 -0.22 -0.15 -0.55 8.43 7.48 3i56X1 GLY 81 HA2 -0.05 0.28 0.42 -0.51 4.01 4.15 3i56X1 GLY 81 HA3 -0.02 0.21 0.72 -0.51 4.01 4.41 3i56X1 GLU 82 H -0.21 0.35 0.29 -0.55 8.60 8.48 3i56X1 GLU 82 HA -0.11 0.16 0.63 -0.75 4.29 4.22 3i56X1 GLU 82 HB2 -0.20 0.10 0.20 -0.04 2.09 2.16 3i56X1 GLU 82 HB3 -0.13 0.01 0.06 -0.04 1.99 1.89 3i56X1 GLU 82 HG2 -0.21 -0.01 -0.06 -0.04 2.34 2.02 3i56X1 GLU 82 HG3 -0.26 -0.12 -0.08 -0.04 2.34 1.83 3i56X1 ALA 83 H -0.17 0.51 0.20 -0.55 8.40 8.40 3i56X1 ALA 83 HA -0.22 0.35 0.93 -0.75 4.34 4.65 3i56X1 ALA 83 HB3 -0.25 -0.00 -0.06 -0.04 1.41 1.05 3i56X1 ILE 84 H -0.09 0.24 0.23 -0.55 8.25 8.07 3i56X1 ILE 84 HA -0.05 0.20 1.02 -0.75 4.18 4.60 3i56X1 ILE 84 HB 0.12 -0.04 0.15 -0.04 1.89 2.09 3i56X1 ILE 84 HG12 -0.01 0.04 0.04 -0.04 1.49 1.52 3i56X1 ILE 84 HG13 -0.07 -0.05 -0.07 -0.04 1.21 0.97 3i56X1 ILE 84 HG23 0.03 0.00 -0.02 -0.04 0.93 0.90 3i56X1 ILE 84 HD13 0.18 -0.01 -0.01 -0.04 0.88 1.00 3i56X1 VAL 85 H -0.04 0.65 0.42 -0.55 8.24 8.72 3i56X1 VAL 85 HA -0.05 0.31 1.14 -0.75 4.13 4.77 3i56X1 VAL 85 HB -0.04 -0.10 -0.02 -0.04 2.12 1.92 3i56X1 VAL 85 HG13 -0.05 0.00 -0.19 -0.04 0.97 0.69 3i56X1 VAL 85 HG23 -0.15 0.04 -0.32 -0.04 0.95 0.47 3i56X1 GLU 86 H -0.01 0.77 0.40 -0.55 8.60 9.22 3i56X1 GLU 86 HA 0.00 -0.00 0.81 -0.75 4.29 4.35 3i56X1 GLU 86 HB2 0.01 -0.06 0.18 -0.04 2.09 2.18 3i56X1 GLU 86 HB3 0.01 0.00 -0.05 -0.04 1.99 1.91 3i56X1 GLU 86 HG2 0.01 0.01 -0.07 -0.04 2.34 2.25 3i56X1 GLU 86 HG3 0.01 0.03 -0.08 -0.04 2.34 2.26 3i56X1 ALA 87 H 0.01 0.01 0.16 -0.55 8.40 8.03 3i56X1 ALA 87 HA 0.01 0.23 0.66 -0.75 4.34 4.49 3i56X1 ALA 87 HB3 0.01 -0.01 -0.00 -0.04 1.41 1.37 3i56X1 GLU 88 H 0.01 0.24 0.09 -0.55 8.60 8.39 3i56X1 GLU 88 HA 0.01 0.24 0.69 -0.75 4.29 4.48 3i56X1 GLU 88 HB2 0.01 0.03 0.01 -0.04 2.09 2.10 3i56X1 GLU 88 HB3 0.01 0.04 -0.19 -0.04 1.99 1.81 3i56X1 GLU 88 HG2 0.01 -0.00 -0.22 -0.04 2.34 2.09 3i56X1 GLU 88 HG3 0.01 0.00 0.03 -0.04 2.34 2.34