============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 4 0.840 -0.695 -4.808 -14.084 -99.200 -91.000 TYR 5 0.840 4.949 -4.632 -8.050 -99.200 -91.000 HIS 13 0.900 7.643 -6.681 -1.453 -99.200 -91.000 TRP 20 1.040 5.576 -3.301 -1.428 -99.200 -91.000 TRP6 20 1.020 5.436 -4.767 -3.307 -99.200 -91.000 HIS 24 0.900 -9.079 4.200 -3.058 -99.200 -91.000 TYR 25 0.840 -9.906 -2.377 -8.161 -99.200 -91.000 TYR 28 0.840 -0.937 3.469 -2.563 -99.200 -91.000 PHE 33 1.000 3.201 8.852 4.592 -99.200 -91.000 HIS 37 0.900 0.180 7.709 8.098 -99.200 -91.000 HIS 43 0.900 -3.935 2.938 11.570 -99.200 -91.000 PHE 56 1.000 -6.007 6.517 1.480 -99.200 -91.000 HIS 61 0.900 -5.696 8.939 4.924 -99.200 -91.000 PHE 72 1.000 3.984 8.409 0.381 -99.200 -91.000 HIS 78 0.900 -1.348 -10.549 -11.902 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sh4A23 ALA 3 HA -0.03 -0.07 0.20 -0.75 4.34 3.68 1sh4A23 ALA 3 HB3 -0.03 -0.03 0.02 -0.04 1.41 1.33 1sh4A23 VAL 4 H -0.11 0.04 0.07 -0.55 8.24 7.68 1sh4A23 VAL 4 HA -0.19 0.03 0.39 -0.75 4.13 3.60 1sh4A23 VAL 4 HB -0.35 -0.11 0.28 -0.04 2.12 1.90 1sh4A23 VAL 4 HG13 -0.18 0.01 -0.04 -0.04 0.97 0.71 1sh4A23 VAL 4 HG23 -0.98 0.01 -0.07 -0.04 0.95 -0.13 1sh4A23 LYS 5 H -0.28 0.12 0.20 -0.55 8.42 7.90 1sh4A23 LYS 5 HA -0.11 0.15 0.68 -0.75 4.32 4.29 1sh4A23 LYS 5 HB3 -0.26 -0.03 0.16 -0.04 1.79 1.61 1sh4A23 LYS 5 HG3 -1.17 0.17 -0.28 -0.04 1.46 0.15 1sh4A23 LYS 5 HD3 -0.07 -0.04 0.04 -0.04 1.68 1.57 1sh4A23 LYS 5 HE3 0.06 -0.04 -0.01 -0.04 2.99 2.96 1sh4A23 LYS 5 HB2 -0.13 0.01 0.10 -0.04 1.87 1.81 1sh4A23 LYS 5 HG2 -0.29 -0.05 -0.04 -0.04 1.46 1.05 1sh4A23 LYS 5 HD2 -0.14 0.02 0.10 -0.04 1.69 1.62 1sh4A23 LYS 5 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 1sh4A23 TYR 6 H -0.58 -0.09 0.05 -0.55 8.29 7.12 1sh4A23 TYR 6 HA -0.12 -0.01 0.47 -0.75 4.56 4.15 1sh4A23 TYR 6 HB3 0.17 -0.14 0.05 -0.04 2.98 3.01 1sh4A23 TYR 6 HD2 -0.01 -0.02 -0.21 -0.04 7.15 6.86 1sh4A23 TYR 6 HE2 -0.06 0.09 -0.04 -0.04 6.85 6.81 1sh4A23 TYR 6 HB2 0.07 0.26 0.27 -0.04 3.06 3.62 1sh4A23 TYR 7 H 0.19 0.60 0.24 -0.55 8.29 8.77 1sh4A23 TYR 7 HA 0.13 0.15 0.76 -0.75 4.56 4.84 1sh4A23 TYR 7 HB3 0.45 -0.00 -0.01 -0.04 2.98 3.37 1sh4A23 TYR 7 HD2 0.03 -0.03 -0.12 -0.04 7.15 6.99 1sh4A23 TYR 7 HE2 -0.08 0.04 -0.22 -0.04 6.85 6.55 1sh4A23 TYR 7 HB2 0.11 -0.02 -0.03 -0.04 3.06 3.08 1sh4A23 THR 8 H 0.12 0.16 0.08 -0.55 8.28 8.09 1sh4A23 THR 8 HA 0.10 0.20 0.46 -0.75 4.39 4.40 1sh4A23 THR 8 HB 0.02 0.00 0.09 -0.04 4.32 4.39 1sh4A23 THR 8 HG23 -0.34 0.04 0.03 -0.04 1.22 0.91 1sh4A23 LEU 9 H 0.13 0.25 0.19 -0.55 8.37 8.39 1sh4A23 LEU 9 HA 0.14 0.09 0.44 -0.75 4.35 4.27 1sh4A23 LEU 9 HB3 0.08 -0.06 0.08 -0.04 1.64 1.70 1sh4A23 LEU 9 HG 0.09 -0.01 0.11 -0.04 1.64 1.79 1sh4A23 LEU 9 HD13 0.06 0.02 0.05 -0.04 0.93 1.02 1sh4A23 LEU 9 HD23 0.07 0.02 -0.02 -0.04 0.89 0.91 1sh4A23 LEU 9 HB2 0.10 0.07 0.23 -0.04 1.64 2.00 1sh4A23 GLU 10 H 0.07 0.03 -0.29 -0.55 8.60 7.86 1sh4A23 GLU 10 HA 0.03 0.12 0.43 -0.75 4.29 4.13 1sh4A23 GLU 10 HB3 0.03 -0.10 0.05 -0.04 1.99 1.93 1sh4A23 GLU 10 HG3 0.00 0.04 -0.16 -0.04 2.34 2.19 1sh4A23 GLU 10 HB2 0.02 0.05 0.06 -0.04 2.09 2.18 1sh4A23 GLU 10 HG2 0.02 -0.00 -0.29 -0.04 2.34 2.03 1sh4A23 GLU 11 H 0.11 0.01 -0.23 -0.55 8.60 7.94 1sh4A23 GLU 11 HA 0.06 0.08 0.47 -0.75 4.29 4.14 1sh4A23 GLU 11 HB3 0.44 0.05 -0.03 -0.04 1.99 2.42 1sh4A23 GLU 11 HG3 0.10 -0.04 0.05 -0.04 2.34 2.41 1sh4A23 GLU 11 HB2 0.29 -0.03 0.15 -0.04 2.09 2.45 1sh4A23 GLU 11 HG2 0.19 0.07 0.03 -0.04 2.34 2.59 1sh4A23 ILE 12 H 0.28 0.64 -0.17 -0.55 8.25 8.45 1sh4A23 ILE 12 HA 0.36 -0.04 0.20 -0.75 4.18 3.94 1sh4A23 ILE 12 HB 0.22 0.11 0.03 -0.04 1.89 2.21 1sh4A23 ILE 12 HG13 0.43 0.06 -0.38 -0.04 1.21 1.27 1sh4A23 ILE 12 HG23 0.32 -0.04 -0.35 -0.04 0.93 0.82 1sh4A23 ILE 12 HD13 0.22 -0.02 -0.18 -0.04 0.88 0.86 1sh4A23 ILE 12 HG12 0.53 -0.08 -0.16 -0.04 1.49 1.75 1sh4A23 GLN 13 H 0.08 0.52 -0.38 -0.55 8.47 8.14 1sh4A23 GLN 13 HA 0.02 0.11 0.40 -0.75 4.36 4.13 1sh4A23 GLN 13 HB3 -0.02 -0.09 0.01 -0.04 2.02 1.88 1sh4A23 GLN 13 HG3 0.02 -0.14 0.00 -0.04 2.39 2.24 1sh4A23 GLN 13 HE21 0.05 0.50 0.05 -0.04 6.97 7.52 1sh4A23 GLN 13 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.64 1sh4A23 GLN 13 HB2 0.01 0.11 0.20 -0.04 2.15 2.42 1sh4A23 GLN 13 HG2 0.05 0.09 0.09 -0.04 2.40 2.59 1sh4A23 LYS 14 H -0.10 0.58 -0.33 -0.55 8.42 8.01 1sh4A23 LYS 14 HA -0.18 0.02 0.47 -0.75 4.32 3.87 1sh4A23 LYS 14 HB3 -0.39 -0.10 0.11 -0.04 1.79 1.37 1sh4A23 LYS 14 HG3 -0.10 0.03 -0.01 -0.04 1.46 1.34 1sh4A23 LYS 14 HD3 -0.08 -0.05 -0.01 -0.04 1.68 1.50 1sh4A23 LYS 14 HE3 -0.05 0.06 -0.15 -0.04 2.99 2.81 1sh4A23 LYS 14 HB2 -0.26 0.20 0.19 -0.04 1.87 1.95 1sh4A23 LYS 14 HG2 -0.14 -0.05 0.04 -0.04 1.46 1.27 1sh4A23 LYS 14 HD2 -0.13 -0.04 0.01 -0.04 1.69 1.50 1sh4A23 LYS 14 HE2 -0.04 0.02 -0.07 -0.04 2.99 2.86 1sh4A23 HIS 15 H -0.24 0.54 -0.47 -0.55 8.41 7.69 1sh4A23 HIS 15 HA -0.42 0.10 0.80 -0.75 4.63 4.36 1sh4A23 HIS 15 HB3 -1.37 -0.13 -0.11 -0.04 3.20 1.55 1sh4A23 HIS 15 HD2 -1.31 0.12 -0.36 -0.04 6.97 5.38 1sh4A23 HIS 15 HE1 -0.27 -0.02 -0.07 -0.04 7.75 7.35 1sh4A23 HIS 15 HB2 -1.37 0.01 0.17 -0.04 3.26 2.03 1sh4A23 ASN 16 H -0.12 0.10 0.02 -0.55 8.53 7.98 1sh4A23 ASN 16 HA 0.02 0.02 0.77 -0.75 4.76 4.81 1sh4A23 ASN 16 HB3 -0.01 0.10 -0.26 -0.04 2.79 2.57 1sh4A23 ASN 16 HD21 -0.02 0.07 0.02 -0.04 7.03 7.06 1sh4A23 ASN 16 HD22 -0.04 -0.10 -0.01 -0.04 7.74 7.55 1sh4A23 ASN 16 HB2 0.00 0.16 -0.03 -0.04 2.88 2.97 1sh4A23 ASN 17 H -0.04 0.42 -0.03 -0.55 8.53 8.34 1sh4A23 ASN 17 HA -0.00 0.18 0.47 -0.75 4.76 4.65 1sh4A23 ASN 17 HB3 -0.03 -0.10 0.01 -0.04 2.79 2.63 1sh4A23 ASN 17 HD21 -0.02 0.06 -0.01 -0.04 7.03 7.02 1sh4A23 ASN 17 HD22 -0.01 -0.00 0.03 -0.04 7.74 7.71 1sh4A23 ASN 17 HB2 -0.03 0.17 -0.41 -0.04 2.88 2.58 1sh4A23 SER 18 H -0.01 0.20 0.10 -0.55 8.46 8.20 1sh4A23 SER 18 HA 0.00 0.09 0.44 -0.75 4.49 4.27 1sh4A23 SER 18 HB3 -0.00 0.04 0.13 -0.04 3.93 4.05 1sh4A23 SER 18 HB2 -0.00 0.08 0.01 -0.04 3.95 4.00 1sh4A23 LYS 19 H -0.03 0.03 -0.23 -0.55 8.42 7.64 1sh4A23 LYS 19 HA -0.04 0.04 0.35 -0.75 4.32 3.91 1sh4A23 LYS 19 HB3 -0.09 0.04 -0.07 -0.04 1.79 1.63 1sh4A23 LYS 19 HG3 -0.12 0.07 0.02 -0.04 1.46 1.38 1sh4A23 LYS 19 HD3 -0.13 -0.02 0.03 -0.04 1.68 1.52 1sh4A23 LYS 19 HE3 -0.25 -0.01 -0.06 -0.04 2.99 2.63 1sh4A23 LYS 19 HB2 -0.06 -0.11 0.01 -0.04 1.87 1.67 1sh4A23 LYS 19 HG2 -0.07 -0.05 0.04 -0.04 1.46 1.34 1sh4A23 LYS 19 HD2 -0.09 -0.03 0.09 -0.04 1.69 1.61 1sh4A23 LYS 19 HE2 -0.34 0.13 0.06 -0.04 2.99 2.79 1sh4A23 SER 20 H -0.02 0.33 -0.66 -0.55 8.46 7.55 1sh4A23 SER 20 HA 0.06 -0.04 0.25 -0.75 4.49 4.01 1sh4A23 SER 20 HB3 0.09 0.17 0.39 -0.04 3.93 4.53 1sh4A23 SER 20 HB2 0.16 -0.07 0.02 -0.04 3.95 4.01 1sh4A23 THR 21 H 0.13 -0.01 0.04 -0.55 8.28 7.89 1sh4A23 THR 21 HA 0.06 0.15 0.49 -0.75 4.39 4.33 1sh4A23 THR 21 HB 0.05 -0.23 -0.03 -0.04 4.32 4.07 1sh4A23 THR 21 HG23 0.03 0.04 -0.31 -0.04 1.22 0.94 1sh4A23 TRP 22 H 0.20 0.76 0.13 -0.55 7.97 8.51 1sh4A23 TRP 22 HA -0.03 0.13 0.77 -0.75 4.62 4.73 1sh4A23 TRP 22 HB3 -0.07 -0.09 0.21 -0.04 3.23 3.24 1sh4A23 TRP 22 HD1 -0.10 -0.26 -0.46 -0.04 7.22 6.37 1sh4A23 TRP 22 HE1 -0.30 -0.04 -0.10 -0.04 10.20 9.72 1sh4A23 TRP 22 HE3 -0.14 -0.02 -0.08 -0.04 7.59 7.31 1sh4A23 TRP 22 HZ2 -0.76 0.00 -0.10 -0.04 7.44 6.55 1sh4A23 TRP 22 HZ3 -0.09 -0.11 -0.23 -0.04 7.13 6.65 1sh4A23 TRP 22 HH2 -0.64 -0.01 -0.13 -0.04 7.19 6.37 1sh4A23 TRP 22 HB2 -0.00 0.26 0.19 -0.04 3.23 3.64 1sh4A23 LEU 23 H 0.17 0.43 0.31 -0.55 8.37 8.74 1sh4A23 LEU 23 HA 0.10 0.05 0.29 -0.75 4.35 4.04 1sh4A23 LEU 23 HB3 -0.01 0.22 0.04 -0.04 1.64 1.85 1sh4A23 LEU 23 HG 0.02 -0.10 -0.53 -0.04 1.64 0.99 1sh4A23 LEU 23 HD13 -0.33 -0.01 -0.21 -0.04 0.93 0.34 1sh4A23 LEU 23 HD23 -0.04 0.04 -0.18 -0.04 0.89 0.67 1sh4A23 LEU 23 HB2 -0.08 -0.06 -0.23 -0.04 1.64 1.23 1sh4A23 ILE 24 H 0.03 0.32 -0.40 -0.55 8.25 7.64 1sh4A23 ILE 24 HA 0.16 0.46 0.73 -0.75 4.18 4.78 1sh4A23 ILE 24 HB 0.04 -0.22 0.08 -0.04 1.89 1.76 1sh4A23 ILE 24 HG13 0.13 0.03 -0.41 -0.04 1.21 0.92 1sh4A23 ILE 24 HG23 0.08 0.02 -0.44 -0.04 0.93 0.55 1sh4A23 ILE 24 HD13 0.11 0.04 0.05 -0.04 0.88 1.04 1sh4A23 ILE 24 HG12 0.12 0.11 -0.19 -0.04 1.49 1.50 1sh4A23 LEU 25 H 0.23 0.90 0.04 -0.55 8.37 8.99 1sh4A23 LEU 25 HA -0.29 -0.06 0.65 -0.75 4.35 3.89 1sh4A23 LEU 25 HB3 -0.65 0.03 0.01 -0.04 1.64 0.99 1sh4A23 LEU 25 HG -0.86 -0.04 -0.38 -0.04 1.64 0.32 1sh4A23 LEU 25 HD13 -1.81 0.02 -0.13 -0.04 0.93 -1.03 1sh4A23 LEU 25 HD23 -0.47 0.01 -0.30 -0.04 0.89 0.08 1sh4A23 LEU 25 HB2 -0.25 0.07 0.03 -0.04 1.64 1.45 1sh4A23 HIS 26 H -0.35 0.06 0.07 -0.55 8.41 7.64 1sh4A23 HIS 26 HA -0.16 0.05 0.35 -0.75 4.63 4.12 1sh4A23 HIS 26 HB3 0.05 0.05 0.14 -0.04 3.20 3.39 1sh4A23 HIS 26 HD2 0.07 0.11 -0.29 -0.04 6.97 6.81 1sh4A23 HIS 26 HE1 0.13 0.05 -0.03 -0.04 7.75 7.85 1sh4A23 HIS 26 HB2 0.09 0.16 0.12 -0.04 3.26 3.59 1sh4A23 TYR 27 H -0.10 0.01 -0.11 -0.55 8.29 7.54 1sh4A23 TYR 27 HA 0.07 0.00 0.30 -0.75 4.56 4.18 1sh4A23 TYR 27 HB3 0.07 -0.07 0.11 -0.04 2.98 3.06 1sh4A23 TYR 27 HD2 0.07 0.09 -0.07 -0.04 7.15 7.19 1sh4A23 TYR 27 HE2 0.05 0.05 -0.02 -0.04 6.85 6.89 1sh4A23 TYR 27 HB2 0.07 0.22 0.19 -0.04 3.06 3.50 1sh4A23 LYS 28 H 0.19 0.39 -0.87 -0.55 8.42 7.58 1sh4A23 LYS 28 HA 0.01 0.10 0.80 -0.75 4.32 4.48 1sh4A23 LYS 28 HB3 -0.19 0.06 0.11 -0.04 1.79 1.73 1sh4A23 LYS 28 HG3 0.13 0.09 0.06 -0.04 1.46 1.71 1sh4A23 LYS 28 HD3 -0.05 0.01 0.02 -0.04 1.68 1.62 1sh4A23 LYS 28 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1sh4A23 LYS 28 HB2 0.12 0.12 0.15 -0.04 1.87 2.22 1sh4A23 LYS 28 HG2 0.01 -0.01 0.02 -0.04 1.46 1.44 1sh4A23 LYS 28 HD2 0.06 -0.00 0.04 -0.04 1.69 1.75 1sh4A23 LYS 28 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1sh4A23 VAL 29 H -0.17 0.59 0.09 -0.55 8.24 8.20 1sh4A23 VAL 29 HA -0.02 0.27 0.82 -0.75 4.13 4.44 1sh4A23 VAL 29 HB -0.20 -0.15 -0.17 -0.04 2.12 1.56 1sh4A23 VAL 29 HG13 -0.54 0.03 -0.14 -0.04 0.97 0.29 1sh4A23 VAL 29 HG23 0.09 0.01 -0.27 -0.04 0.95 0.74 1sh4A23 TYR 30 H -0.02 0.65 0.37 -0.55 8.29 8.73 1sh4A23 TYR 30 HA -0.24 0.23 0.68 -0.75 4.56 4.48 1sh4A23 TYR 30 HB3 -0.16 0.03 -0.13 -0.04 2.98 2.69 1sh4A23 TYR 30 HD2 -0.10 0.03 -0.29 -0.04 7.15 6.76 1sh4A23 TYR 30 HE2 -0.07 0.11 -0.05 -0.04 6.85 6.80 1sh4A23 TYR 30 HB2 -0.14 -0.02 0.01 -0.04 3.06 2.87 1sh4A23 ASP 31 H -0.17 0.88 0.23 -0.55 8.40 8.79 1sh4A23 ASP 31 HA 0.05 0.16 0.42 -0.75 4.63 4.51 1sh4A23 ASP 31 HB3 -0.15 0.08 0.10 -0.04 2.70 2.69 1sh4A23 ASP 31 HB2 -0.69 0.02 -0.04 -0.04 2.71 1.96 1sh4A23 LEU 32 H 0.05 0.84 0.18 -0.55 8.37 8.90 1sh4A23 LEU 32 HA -0.24 0.20 0.68 -0.75 4.35 4.24 1sh4A23 LEU 32 HB3 -0.18 -0.08 0.07 -0.04 1.64 1.41 1sh4A23 LEU 32 HG -0.04 0.05 -0.24 -0.04 1.64 1.37 1sh4A23 LEU 32 HD13 -0.17 0.01 -0.16 -0.04 0.93 0.57 1sh4A23 LEU 32 HD23 -0.30 0.08 -0.27 -0.04 0.89 0.36 1sh4A23 LEU 32 HB2 -0.06 0.10 -0.03 -0.04 1.64 1.60 1sh4A23 THR 33 H 0.05 0.18 -0.01 -0.55 8.28 7.95 1sh4A23 THR 33 HA 0.02 0.07 0.24 -0.75 4.39 3.97 1sh4A23 THR 33 HB 0.05 0.07 0.02 -0.04 4.32 4.41 1sh4A23 THR 33 HG23 0.03 0.06 0.06 -0.04 1.22 1.32 1sh4A23 LYS 34 H 0.01 0.06 -0.46 -0.55 8.42 7.48 1sh4A23 LYS 34 HA 0.03 0.17 0.82 -0.75 4.32 4.59 1sh4A23 LYS 34 HB3 0.07 0.02 0.01 -0.04 1.79 1.86 1sh4A23 LYS 34 HG3 0.05 0.04 -0.03 -0.04 1.46 1.48 1sh4A23 LYS 34 HD3 0.05 0.01 -0.02 -0.04 1.68 1.69 1sh4A23 LYS 34 HE3 0.03 0.01 -0.02 -0.04 2.99 2.98 1sh4A23 LYS 34 HB2 0.07 0.04 0.03 -0.04 1.87 1.97 1sh4A23 LYS 34 HG2 0.04 -0.04 -0.22 -0.04 1.46 1.20 1sh4A23 LYS 34 HD2 0.04 0.03 -0.03 -0.04 1.69 1.69 1sh4A23 LYS 34 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 1sh4A23 PHE 35 H 0.02 0.27 0.06 -0.55 8.34 8.14 1sh4A23 PHE 35 HA -0.01 0.05 0.40 -0.75 4.62 4.30 1sh4A23 PHE 35 HB3 -0.54 0.09 0.16 -0.04 3.06 2.73 1sh4A23 PHE 35 HD2 -0.16 0.02 -0.02 -0.04 7.28 7.09 1sh4A23 PHE 35 HE2 -0.04 0.03 -0.08 -0.04 7.38 7.25 1sh4A23 PHE 35 HZ 0.37 0.00 -0.05 -0.04 7.32 7.60 1sh4A23 PHE 35 HB2 -0.79 0.04 0.12 -0.04 3.15 2.48 1sh4A23 LEU 36 H -0.04 0.43 -0.32 -0.55 8.37 7.90 1sh4A23 LEU 36 HA -0.12 0.01 0.33 -0.75 4.35 3.81 1sh4A23 LEU 36 HB3 -0.02 -0.04 -0.08 -0.04 1.64 1.45 1sh4A23 LEU 36 HG -0.02 0.01 -0.27 -0.04 1.64 1.33 1sh4A23 LEU 36 HD13 0.00 0.02 -0.11 -0.04 0.93 0.79 1sh4A23 LEU 36 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.67 1sh4A23 LEU 36 HB2 -0.01 0.12 -0.18 -0.04 1.64 1.53 1sh4A23 GLU 37 H -0.01 0.53 -0.36 -0.55 8.60 8.21 1sh4A23 GLU 37 HA -0.01 -0.01 0.32 -0.75 4.29 3.84 1sh4A23 GLU 37 HB3 0.02 -0.04 0.04 -0.04 1.99 1.97 1sh4A23 GLU 37 HG3 0.01 -0.04 0.11 -0.04 2.34 2.38 1sh4A23 GLU 37 HB2 0.04 0.11 0.07 -0.04 2.09 2.27 1sh4A23 GLU 37 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 1sh4A23 GLU 38 H -0.06 0.38 -0.29 -0.55 8.60 8.09 1sh4A23 GLU 38 HA 0.03 0.09 0.57 -0.75 4.29 4.23 1sh4A23 GLU 38 HB3 0.23 0.03 0.15 -0.04 1.99 2.35 1sh4A23 GLU 38 HG3 0.16 -0.00 -0.02 -0.04 2.34 2.43 1sh4A23 GLU 38 HB2 0.15 -0.03 -0.03 -0.04 2.09 2.14 1sh4A23 GLU 38 HG2 0.31 -0.02 -0.27 -0.04 2.34 2.32 1sh4A23 HIS 39 H -0.50 0.61 0.08 -0.55 8.41 8.05 1sh4A23 HIS 39 HA -0.42 0.01 0.23 -0.75 4.63 3.69 1sh4A23 HIS 39 HB3 -0.53 0.06 -0.12 -0.04 3.20 2.56 1sh4A23 HIS 39 HD2 0.25 0.04 -0.03 -0.04 6.97 7.18 1sh4A23 HIS 39 HE1 -0.01 0.06 -0.18 -0.04 7.75 7.57 1sh4A23 HIS 39 HB2 -2.05 0.00 -0.06 -0.04 3.26 1.11 1sh4A23 PRO 40 HA -0.10 0.15 0.37 -0.51 4.44 4.34 1sh4A23 PRO 40 HB3 -0.03 0.06 0.13 -0.04 2.02 2.13 1sh4A23 PRO 40 HG3 0.04 0.03 0.07 -0.04 2.03 2.13 1sh4A23 PRO 40 HD3 0.07 0.23 0.17 -0.04 3.65 4.08 1sh4A23 PRO 40 HB2 -0.08 0.04 0.03 -0.04 2.28 2.22 1sh4A23 PRO 40 HG2 -0.07 0.00 0.07 -0.04 2.03 2.00 1sh4A23 PRO 40 HD2 0.16 0.02 0.18 -0.04 3.68 3.99 1sh4A23 GLY 41 H -1.01 0.07 -0.24 -0.55 8.43 6.70 1sh4A23 GLY 41 HA2 -0.15 0.06 0.43 -0.51 4.01 3.85 1sh4A23 GLY 41 HA3 -0.58 -0.00 0.19 -0.51 4.01 3.11 1sh4A23 GLY 42 H -0.29 0.41 -0.59 -0.55 8.43 7.42 1sh4A23 GLY 42 HA2 -0.03 0.16 0.27 -0.51 4.01 3.90 1sh4A23 GLY 42 HA3 0.03 0.02 0.57 -0.51 4.01 4.12 1sh4A23 GLU 43 H 0.01 0.13 0.16 -0.55 8.60 8.36 1sh4A23 GLU 43 HA -0.01 0.10 0.70 -0.75 4.29 4.32 1sh4A23 GLU 43 HB3 -0.02 0.28 0.05 -0.04 1.99 2.26 1sh4A23 GLU 43 HG3 -0.00 0.06 -0.03 -0.04 2.34 2.33 1sh4A23 GLU 43 HB2 -0.01 -0.04 -0.02 -0.04 2.09 1.98 1sh4A23 GLU 43 HG2 0.01 -0.02 -0.07 -0.04 2.34 2.22 1sh4A23 GLU 44 H 0.03 0.13 0.03 -0.55 8.60 8.25 1sh4A23 GLU 44 HA 0.03 0.10 -0.07 -0.75 4.29 3.60 1sh4A23 GLU 44 HB3 0.02 0.07 0.04 -0.04 1.99 2.08 1sh4A23 GLU 44 HG3 0.01 0.07 0.03 -0.04 2.34 2.40 1sh4A23 GLU 44 HB2 0.03 0.04 0.09 -0.04 2.09 2.20 1sh4A23 GLU 44 HG2 0.01 -0.04 0.07 -0.04 2.34 2.34 1sh4A23 HIS 45 H 0.16 0.11 -0.41 -0.55 8.41 7.72 1sh4A23 HIS 45 HA 0.03 0.09 0.47 -0.75 4.63 4.46 1sh4A23 HIS 45 HB3 0.09 0.17 -0.15 -0.04 3.20 3.26 1sh4A23 HIS 45 HD2 0.04 0.13 0.03 -0.04 6.97 7.13 1sh4A23 HIS 45 HE1 0.06 -0.02 -0.02 -0.04 7.75 7.72 1sh4A23 HIS 45 HB2 0.03 -0.00 0.06 -0.04 3.26 3.31 1sh4A23 LEU 46 H 0.09 0.32 -0.53 -0.55 8.37 7.70 1sh4A23 LEU 46 HA -0.05 0.07 0.61 -0.75 4.35 4.23 1sh4A23 LEU 46 HB3 -0.07 -0.06 -0.08 -0.04 1.64 1.39 1sh4A23 LEU 46 HG -0.04 0.14 -0.07 -0.04 1.64 1.63 1sh4A23 LEU 46 HD13 -0.44 -0.03 -0.13 -0.04 0.93 0.29 1sh4A23 LEU 46 HD23 -0.29 -0.02 -0.10 -0.04 0.89 0.44 1sh4A23 LEU 46 HB2 -0.04 0.11 0.10 -0.04 1.64 1.78 1sh4A23 ARG 47 H 0.04 0.39 -0.22 -0.55 8.46 8.12 1sh4A23 ARG 47 HA 0.02 0.05 0.27 -0.75 4.34 3.93 1sh4A23 ARG 47 HB3 0.03 0.08 0.12 -0.04 1.80 1.99 1sh4A23 ARG 47 HG3 0.01 -0.10 -0.00 -0.04 1.67 1.54 1sh4A23 ARG 47 HD3 0.00 -0.05 0.02 -0.04 3.22 3.15 1sh4A23 ARG 47 HB2 0.02 -0.05 -0.02 -0.04 1.90 1.81 1sh4A23 ARG 47 HG2 0.01 0.19 -0.01 -0.04 1.67 1.82 1sh4A23 ARG 47 HD2 0.01 0.04 -0.03 -0.04 3.22 3.20 1sh4A23 GLU 48 H 0.07 0.57 -0.03 -0.55 8.60 8.66 1sh4A23 GLU 48 HA 0.05 0.01 0.42 -0.75 4.29 4.01 1sh4A23 GLU 48 HB3 0.19 0.04 0.15 -0.04 1.99 2.33 1sh4A23 GLU 48 HG3 0.05 -0.07 -0.00 -0.04 2.34 2.27 1sh4A23 GLU 48 HB2 0.08 0.03 0.14 -0.04 2.09 2.30 1sh4A23 GLU 48 HG2 0.06 -0.00 0.01 -0.04 2.34 2.36 1sh4A23 GLN 49 H 0.07 0.19 -0.51 -0.55 8.47 7.68 1sh4A23 GLN 49 HA 0.04 0.01 0.54 -0.75 4.36 4.21 1sh4A23 GLN 49 HB3 -0.02 -0.10 -0.06 -0.04 2.02 1.81 1sh4A23 GLN 49 HG3 -0.04 -0.12 0.02 -0.04 2.39 2.21 1sh4A23 GLN 49 HE21 0.17 0.04 -0.06 -0.04 6.97 7.07 1sh4A23 GLN 49 HE22 0.09 -0.03 -0.01 -0.04 7.69 7.70 1sh4A23 GLN 49 HB2 -0.01 0.12 0.14 -0.04 2.15 2.35 1sh4A23 GLN 49 HG2 0.01 0.16 0.06 -0.04 2.40 2.58 1sh4A23 ALA 50 H 0.02 0.35 -0.14 -0.55 8.40 8.08 1sh4A23 ALA 50 HA 0.04 -0.07 0.39 -0.75 4.34 3.95 1sh4A23 ALA 50 HB3 0.04 0.01 0.09 -0.04 1.41 1.50 1sh4A23 GLY 51 H 0.11 0.57 0.22 -0.55 8.43 8.79 1sh4A23 GLY 51 HA2 0.08 0.22 0.21 -0.51 4.01 4.01 1sh4A23 GLY 51 HA3 0.04 0.14 0.68 -0.51 4.01 4.37 1sh4A23 GLY 52 H 0.08 0.29 -0.05 -0.55 8.43 8.21 1sh4A23 GLY 52 HA2 0.12 -0.14 -0.01 -0.51 4.01 3.47 1sh4A23 GLY 52 HA3 0.09 0.18 0.66 -0.51 4.01 4.43 1sh4A23 ASP 53 H 0.05 0.05 0.13 -0.55 8.40 8.09 1sh4A23 ASP 53 HA -0.02 -0.02 0.54 -0.75 4.63 4.39 1sh4A23 ASP 53 HB3 0.01 0.12 0.13 -0.04 2.70 2.92 1sh4A23 ASP 53 HB2 0.02 0.03 0.18 -0.04 2.71 2.90 1sh4A23 ALA 54 H -0.07 0.47 0.37 -0.55 8.40 8.62 1sh4A23 ALA 54 HA -0.02 0.08 0.64 -0.75 4.34 4.29 1sh4A23 ALA 54 HB3 -0.07 0.09 0.03 -0.04 1.41 1.42 1sh4A23 THR 55 H -0.09 0.12 0.17 -0.55 8.28 7.92 1sh4A23 THR 55 HA -0.26 0.12 0.54 -0.75 4.39 4.03 1sh4A23 THR 55 HB -0.14 0.03 0.22 -0.04 4.32 4.39 1sh4A23 THR 55 HG23 -0.41 0.06 -0.00 -0.04 1.22 0.83 1sh4A23 GLU 56 H -0.04 0.10 -0.01 -0.55 8.60 8.10 1sh4A23 GLU 56 HA 0.02 0.11 0.44 -0.75 4.29 4.10 1sh4A23 GLU 56 HB3 0.01 0.02 0.09 -0.04 1.99 2.07 1sh4A23 GLU 56 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 1sh4A23 GLU 56 HB2 -0.00 0.02 0.11 -0.04 2.09 2.18 1sh4A23 GLU 56 HG2 0.03 0.03 -0.13 -0.04 2.34 2.23 1sh4A23 ASN 57 H 0.03 0.04 -0.28 -0.55 8.53 7.77 1sh4A23 ASN 57 HA 0.08 0.06 0.27 -0.75 4.76 4.41 1sh4A23 ASN 57 HB3 0.08 0.08 0.06 -0.04 2.79 2.98 1sh4A23 ASN 57 HD21 0.08 0.03 0.02 -0.04 7.03 7.13 1sh4A23 ASN 57 HD22 0.05 0.04 0.02 -0.04 7.74 7.81 1sh4A23 ASN 57 HB2 0.04 0.07 0.13 -0.04 2.88 3.07 1sh4A23 PHE 58 H 0.14 0.52 -0.25 -0.55 8.34 8.20 1sh4A23 PHE 58 HA 0.04 0.04 0.38 -0.75 4.62 4.32 1sh4A23 PHE 58 HB3 -0.14 0.06 0.21 -0.04 3.06 3.16 1sh4A23 PHE 58 HD2 -0.29 0.01 -0.04 -0.04 7.28 6.93 1sh4A23 PHE 58 HE2 -0.27 -0.01 -0.09 -0.04 7.38 6.98 1sh4A23 PHE 58 HZ -0.11 0.00 -0.15 -0.04 7.32 7.03 1sh4A23 PHE 58 HB2 -0.17 0.06 0.12 -0.04 3.15 3.12 1sh4A23 GLU 59 H 0.12 0.39 -0.24 -0.55 8.60 8.33 1sh4A23 GLU 59 HA -0.05 -0.02 0.49 -0.75 4.29 3.95 1sh4A23 GLU 59 HB3 0.06 0.02 0.09 -0.04 1.99 2.12 1sh4A23 GLU 59 HG3 0.04 0.04 -0.02 -0.04 2.34 2.35 1sh4A23 GLU 59 HB2 0.12 0.09 0.11 -0.04 2.09 2.37 1sh4A23 GLU 59 HG2 0.09 -0.04 -0.02 -0.04 2.34 2.33 1sh4A23 ASP 60 H 0.05 0.67 0.11 -0.55 8.40 8.69 1sh4A23 ASP 60 HA 0.02 0.02 0.45 -0.75 4.63 4.37 1sh4A23 ASP 60 HB3 0.06 0.03 0.11 -0.04 2.70 2.85 1sh4A23 ASP 60 HB2 0.04 -0.06 0.06 -0.04 2.71 2.70 1sh4A23 VAL 61 H 0.07 0.33 -0.13 -0.55 8.24 7.97 1sh4A23 VAL 61 HA 0.01 0.01 0.53 -0.75 4.13 3.93 1sh4A23 VAL 61 HB 0.14 0.03 0.10 -0.04 2.12 2.35 1sh4A23 VAL 61 HG13 -0.08 0.02 -0.10 -0.04 0.97 0.77 1sh4A23 VAL 61 HG23 0.14 -0.03 0.04 -0.04 0.95 1.07 1sh4A23 GLY 62 H 0.04 0.14 -0.49 -0.55 8.43 7.58 1sh4A23 GLY 62 HA2 -0.12 -0.07 0.41 -0.51 4.01 3.72 1sh4A23 GLY 62 HA3 -0.06 0.15 0.16 -0.51 4.01 3.75 1sh4A23 HIS 63 H -0.18 -0.03 0.21 -0.55 8.41 7.87 1sh4A23 HIS 63 HA -0.11 0.14 -17.91 -0.75 4.63 -13.99 1sh4A23 HIS 63 HB3 -0.11 -0.08 -0.21 -0.04 3.20 2.76 1sh4A23 HIS 63 HD2 0.20 -0.09 -0.14 -0.04 6.97 6.90 1sh4A23 HIS 63 HE1 0.15 -0.01 -0.02 -0.04 7.75 7.83 1sh4A23 HIS 63 HB2 -0.81 -0.00 -0.07 -0.04 3.26 2.34 1sh4A23 SER 64 H 0.03 0.14 0.08 -0.55 8.46 8.17 1sh4A23 SER 64 HA -0.00 0.04 0.24 -0.75 4.49 4.02 1sh4A23 SER 64 HB3 0.02 -0.12 0.07 -0.04 3.93 3.86 1sh4A23 SER 64 HB2 0.05 -0.07 0.06 -0.04 3.95 3.95 1sh4A23 THR 65 H 0.01 0.20 0.12 -0.55 8.28 8.06 1sh4A23 THR 65 HA 0.01 0.11 0.51 -0.75 4.39 4.26 1sh4A23 THR 65 HB 0.00 0.07 0.03 -0.04 4.32 4.39 1sh4A23 THR 65 HG23 -0.00 0.03 0.08 -0.04 1.22 1.29 1sh4A23 ASP 66 H 0.01 0.11 -0.09 -0.55 8.40 7.88 1sh4A23 ASP 66 HA 0.00 0.09 0.36 -0.75 4.63 4.33 1sh4A23 ASP 66 HB3 0.03 -0.05 0.02 -0.04 2.70 2.67 1sh4A23 ASP 66 HB2 0.01 0.04 0.09 -0.04 2.71 2.82 1sh4A23 ALA 67 H 0.07 0.14 -0.45 -0.55 8.40 7.61 1sh4A23 ALA 67 HA 0.06 0.05 0.35 -0.75 4.34 4.05 1sh4A23 ALA 67 HB3 0.23 0.06 0.04 -0.04 1.41 1.70 1sh4A23 ARG 68 H 0.08 0.49 -0.00 -0.55 8.46 8.47 1sh4A23 ARG 68 HA 0.17 0.02 0.51 -0.75 4.34 4.29 1sh4A23 ARG 68 HB3 0.05 -0.00 0.01 -0.04 1.80 1.82 1sh4A23 ARG 68 HG3 0.24 -0.01 0.02 -0.04 1.67 1.87 1sh4A23 ARG 68 HD3 0.03 0.03 -0.12 -0.04 3.22 3.11 1sh4A23 ARG 68 HB2 0.05 0.06 0.24 -0.04 1.90 2.20 1sh4A23 ARG 68 HG2 0.05 -0.01 0.00 -0.04 1.67 1.67 1sh4A23 ARG 68 HD2 0.12 -0.05 -0.02 -0.04 3.22 3.22 1sh4A23 GLU 69 H 0.01 0.67 -0.12 -0.55 8.60 8.62 1sh4A23 GLU 69 HA -0.02 0.03 0.40 -0.75 4.29 3.94 1sh4A23 GLU 69 HB3 -0.04 -0.01 -0.01 -0.04 1.99 1.89 1sh4A23 GLU 69 HG3 -0.01 -0.05 -0.07 -0.04 2.34 2.16 1sh4A23 GLU 69 HB2 -0.02 0.07 0.11 -0.04 2.09 2.21 1sh4A23 GLU 69 HG2 -0.00 0.01 -0.03 -0.04 2.34 2.28 1sh4A23 LEU 70 H -0.07 0.62 -0.06 -0.55 8.37 8.32 1sh4A23 LEU 70 HA -0.24 0.00 0.41 -0.75 4.35 3.76 1sh4A23 LEU 70 HB3 -0.23 0.13 0.16 -0.04 1.64 1.65 1sh4A23 LEU 70 HG -1.40 -0.02 -0.22 -0.04 1.64 -0.04 1sh4A23 LEU 70 HD13 -0.56 -0.02 0.04 -0.04 0.93 0.35 1sh4A23 LEU 70 HD23 -0.25 -0.01 -0.04 -0.04 0.89 0.54 1sh4A23 LEU 70 HB2 -0.17 0.02 0.11 -0.04 1.64 1.56 1sh4A23 SER 71 H -0.08 0.53 -0.37 -0.55 8.46 8.00 1sh4A23 SER 71 HA -0.15 -0.03 -0.08 -0.75 4.49 3.48 1sh4A23 SER 71 HB3 0.07 0.18 0.13 -0.04 3.93 4.27 1sh4A23 SER 71 HB2 0.22 -0.11 0.03 -0.04 3.95 4.05 1sh4A23 LYS 72 H -0.08 0.39 -0.61 -0.55 8.42 7.57 1sh4A23 LYS 72 HA -0.07 -0.02 0.47 -0.75 4.32 3.95 1sh4A23 LYS 72 HB3 -0.07 -0.06 0.08 -0.04 1.79 1.70 1sh4A23 LYS 72 HG3 -0.04 0.18 0.14 -0.04 1.46 1.70 1sh4A23 LYS 72 HD3 -0.04 -0.05 0.03 -0.04 1.68 1.58 1sh4A23 LYS 72 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.93 1sh4A23 LYS 72 HB2 -0.09 0.10 0.12 -0.04 1.87 1.96 1sh4A23 LYS 72 HG2 -0.04 -0.08 0.06 -0.04 1.46 1.37 1sh4A23 LYS 72 HD2 -0.05 0.05 0.08 -0.04 1.69 1.74 1sh4A23 LYS 72 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.89 1sh4A23 THR 73 H -0.21 0.62 -0.05 -0.55 8.28 8.10 1sh4A23 THR 73 HA -0.08 0.08 0.54 -0.75 4.39 4.17 1sh4A23 THR 73 HB -0.19 -0.02 0.14 -0.04 4.32 4.21 1sh4A23 THR 73 HG23 -0.51 -0.01 -0.11 -0.04 1.22 0.55 1sh4A23 PHE 74 H 0.02 0.38 -0.51 -0.55 8.34 7.67 1sh4A23 PHE 74 HA -0.07 0.11 0.67 -0.75 4.62 4.57 1sh4A23 PHE 74 HB3 0.08 -0.14 -0.04 -0.04 3.06 2.92 1sh4A23 PHE 74 HD2 -0.22 0.09 -0.16 -0.04 7.28 6.95 1sh4A23 PHE 74 HE2 -1.03 -0.02 -0.07 -0.04 7.38 6.22 1sh4A23 PHE 74 HZ -1.02 -0.02 -0.05 -0.04 7.32 6.19 1sh4A23 PHE 74 HB2 0.03 0.13 0.07 -0.04 3.15 3.34 1sh4A23 ILE 75 H -0.07 0.31 0.03 -0.55 8.25 7.96 1sh4A23 ILE 75 HA -0.63 0.02 0.78 -0.75 4.18 3.59 1sh4A23 ILE 75 HB -0.23 0.18 0.18 -0.04 1.89 1.98 1sh4A23 ILE 75 HG13 -0.62 0.11 -0.07 -0.04 1.21 0.59 1sh4A23 ILE 75 HG23 -0.27 -0.04 -0.14 -0.04 0.93 0.45 1sh4A23 ILE 75 HD13 -0.22 -0.02 -0.04 -0.04 0.88 0.56 1sh4A23 ILE 75 HG12 -1.35 0.01 -0.12 -0.04 1.49 -0.01 1sh4A23 ILE 76 H -0.47 0.58 0.34 -0.55 8.25 8.15 1sh4A23 ILE 76 HA -0.22 0.20 0.73 -0.75 4.18 4.14 1sh4A23 ILE 76 HB -0.45 -0.04 0.00 -0.04 1.89 1.37 1sh4A23 ILE 76 HG13 -0.68 -0.09 -0.24 -0.04 1.21 0.16 1sh4A23 ILE 76 HG23 -0.46 0.02 -0.21 -0.04 0.93 0.25 1sh4A23 ILE 76 HD13 -2.56 0.01 -0.22 -0.04 0.88 -1.93 1sh4A23 ILE 76 HG12 -0.82 0.05 -0.42 -0.04 1.49 0.26 1sh4A23 GLY 77 H -0.30 0.31 0.21 -0.55 8.43 8.11 1sh4A23 GLY 77 HA2 -0.18 0.11 0.24 -0.51 4.01 3.67 1sh4A23 GLY 77 HA3 -0.16 -0.04 0.78 -0.51 4.01 4.08 1sh4A23 GLU 78 H -0.15 0.13 0.27 -0.55 8.60 8.30 1sh4A23 GLU 78 HA 0.04 0.24 1.00 -0.75 4.29 4.81 1sh4A23 GLU 78 HB3 0.17 0.06 0.01 -0.04 1.99 2.19 1sh4A23 GLU 78 HG3 -0.06 0.06 -0.12 -0.04 2.34 2.18 1sh4A23 GLU 78 HB2 0.06 -0.03 0.03 -0.04 2.09 2.10 1sh4A23 GLU 78 HG2 -0.05 0.05 -0.38 -0.04 2.34 1.92 1sh4A23 LEU 79 H 0.17 0.73 0.29 -0.55 8.37 9.01 1sh4A23 LEU 79 HA 0.22 0.28 0.49 -0.75 4.35 4.58 1sh4A23 LEU 79 HB3 0.18 0.06 0.12 -0.04 1.64 1.96 1sh4A23 LEU 79 HG 0.18 0.18 -0.15 -0.04 1.64 1.81 1sh4A23 LEU 79 HD13 0.14 0.01 0.02 -0.04 0.93 1.06 1sh4A23 LEU 79 HD23 0.27 -0.02 0.02 -0.04 0.89 1.12 1sh4A23 LEU 79 HB2 0.17 -0.04 0.11 -0.04 1.64 1.84 1sh4A23 HIS 80 H 0.37 0.15 -0.85 -0.55 8.41 7.53 1sh4A23 HIS 80 HA 0.08 0.12 0.25 -0.75 4.63 4.32 1sh4A23 HIS 80 HB3 0.08 0.20 0.08 -0.04 3.20 3.52 1sh4A23 HIS 80 HD2 -0.00 0.10 -0.01 -0.04 6.97 7.01 1sh4A23 HIS 80 HE1 -0.04 0.05 0.04 -0.04 7.75 7.75 1sh4A23 HIS 80 HB2 0.12 -0.02 -0.46 -0.04 3.26 2.86 1sh4A23 PRO 81 HA -0.15 0.13 0.76 -0.51 4.44 4.67 1sh4A23 PRO 81 HB3 -0.27 0.06 0.11 -0.04 2.02 1.88 1sh4A23 PRO 81 HG3 -0.56 0.11 0.05 -0.04 2.03 1.60 1sh4A23 PRO 81 HD3 -0.84 0.17 0.04 -0.04 3.65 2.98 1sh4A23 PRO 81 HB2 -0.26 0.04 0.02 -0.04 2.28 2.04 1sh4A23 PRO 81 HG2 -0.69 0.05 0.06 -0.04 2.03 1.41 1sh4A23 PRO 81 HD2 -1.21 0.12 0.19 -0.04 3.68 2.74 1sh4A23 ASP 82 H -0.36 0.12 -0.27 -0.55 8.40 7.34 1sh4A23 ASP 82 HA -0.04 0.19 0.37 -0.75 4.63 4.40 1sh4A23 ASP 82 HB3 0.31 -0.00 0.14 -0.04 2.70 3.11 1sh4A23 ASP 82 HB2 -0.06 0.00 0.06 -0.04 2.71 2.67 1sh4A23 ASP 83 H 0.04 0.09 -1.21 -0.55 8.40 6.78 1sh4A23 ASP 83 HA 0.10 0.11 0.63 -0.75 4.63 4.71 1sh4A23 ASP 83 HB3 0.15 0.23 -0.08 -0.04 2.70 2.96 1sh4A23 ASP 83 HB2 0.15 -0.09 -0.40 -0.04 2.71 2.33 1sh4A23 ARG 84 H 0.04 0.18 -0.05 -0.55 8.46 8.07 1sh4A23 ARG 84 HA 0.15 0.05 0.16 -0.75 4.34 3.95 1sh4A23 ARG 84 HB3 0.05 -0.01 0.09 -0.04 1.80 1.89 1sh4A23 ARG 84 HG3 -0.09 0.02 0.16 -0.04 1.67 1.72 1sh4A23 ARG 84 HD3 0.13 -0.05 -0.01 -0.04 3.22 3.25 1sh4A23 ARG 84 HB2 0.01 0.08 0.14 -0.04 1.90 2.08 1sh4A23 ARG 84 HG2 -0.00 -0.04 0.14 -0.04 1.67 1.73 1sh4A23 ARG 84 HD2 -0.31 -0.02 0.01 -0.04 3.22 2.87