============================================================================= 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 -1.457 -4.957 -14.123 -99.200 -91.000 TYR 5 0.840 5.164 -4.728 -8.094 -99.200 -91.000 HIS 13 0.900 7.932 -6.465 -1.194 -99.200 -91.000 TRP 20 1.040 5.516 -3.322 -1.621 -99.200 -91.000 TRP6 20 1.020 5.493 -4.808 -3.506 -99.200 -91.000 HIS 24 0.900 -9.244 3.711 -3.348 -99.200 -91.000 TYR 25 0.840 -10.047 -3.257 -7.749 -99.200 -91.000 TYR 28 0.840 -1.866 3.063 -3.172 -99.200 -91.000 PHE 33 1.000 3.217 8.772 4.506 -99.200 -91.000 HIS 37 0.900 0.119 7.641 8.106 -99.200 -91.000 HIS 43 0.900 -4.003 3.179 11.712 -99.200 -91.000 PHE 56 1.000 -5.941 6.681 1.067 -99.200 -91.000 HIS 61 0.900 -5.697 9.419 5.005 -99.200 -91.000 PHE 72 1.000 3.823 7.972 0.194 -99.200 -91.000 HIS 78 0.900 -1.382 -10.614 -12.219 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sh4A3 ALA 3 HA -0.06 -0.06 0.16 -0.75 4.34 3.63 1sh4A3 ALA 3 HB3 -0.05 -0.02 0.03 -0.04 1.41 1.33 1sh4A3 VAL 4 H -0.15 0.16 0.13 -0.55 8.24 7.83 1sh4A3 VAL 4 HA -0.20 0.23 0.75 -0.75 4.13 4.15 1sh4A3 VAL 4 HB -0.40 -0.10 -0.11 -0.04 2.12 1.46 1sh4A3 VAL 4 HG13 -0.15 0.04 -0.15 -0.04 0.97 0.67 1sh4A3 VAL 4 HG23 -0.40 -0.02 -0.04 -0.04 0.95 0.45 1sh4A3 LYS 5 H -0.23 0.38 0.24 -0.55 8.42 8.26 1sh4A3 LYS 5 HA -0.29 0.08 0.92 -0.75 4.32 4.28 1sh4A3 LYS 5 HB3 -0.24 0.17 0.20 -0.04 1.79 1.89 1sh4A3 LYS 5 HG3 -0.39 -0.02 0.06 -0.04 1.46 1.07 1sh4A3 LYS 5 HD3 -0.45 -0.03 -0.02 -0.04 1.68 1.15 1sh4A3 LYS 5 HE3 -0.11 0.01 0.01 -0.04 2.99 2.87 1sh4A3 LYS 5 HB2 -0.20 0.01 0.09 -0.04 1.87 1.72 1sh4A3 LYS 5 HG2 -1.31 0.05 -0.24 -0.04 1.46 -0.08 1sh4A3 LYS 5 HD2 -0.17 0.02 0.00 -0.04 1.69 1.51 1sh4A3 LYS 5 HE2 -0.12 -0.02 0.02 -0.04 2.99 2.82 1sh4A3 TYR 6 H -0.31 0.21 0.11 -0.55 8.29 7.75 1sh4A3 TYR 6 HA 0.03 0.04 0.69 -0.75 4.56 4.56 1sh4A3 TYR 6 HB3 0.21 -0.07 -0.06 -0.04 2.98 3.03 1sh4A3 TYR 6 HD2 -0.04 -0.10 0.03 -0.04 7.15 7.00 1sh4A3 TYR 6 HE2 -0.07 0.04 -0.00 -0.04 6.85 6.77 1sh4A3 TYR 6 HB2 0.16 0.04 0.03 -0.04 3.06 3.25 1sh4A3 TYR 7 H 0.32 0.74 0.23 -0.55 8.29 9.02 1sh4A3 TYR 7 HA 0.16 0.06 0.58 -0.75 4.56 4.61 1sh4A3 TYR 7 HB3 0.43 -0.04 -0.01 -0.04 2.98 3.33 1sh4A3 TYR 7 HD2 0.05 -0.04 -0.08 -0.04 7.15 7.04 1sh4A3 TYR 7 HE2 -0.04 0.03 -0.14 -0.04 6.85 6.66 1sh4A3 TYR 7 HB2 0.14 0.00 0.02 -0.04 3.06 3.18 1sh4A3 THR 8 H 0.17 0.15 0.08 -0.55 8.28 8.13 1sh4A3 THR 8 HA 0.12 0.23 0.55 -0.75 4.39 4.54 1sh4A3 THR 8 HB 0.00 -0.02 0.08 -0.04 4.32 4.34 1sh4A3 THR 8 HG23 -0.34 0.03 -0.01 -0.04 1.22 0.86 1sh4A3 LEU 9 H 0.12 0.26 0.20 -0.55 8.37 8.40 1sh4A3 LEU 9 HA 0.15 0.09 0.34 -0.75 4.35 4.17 1sh4A3 LEU 9 HB3 0.07 -0.01 0.06 -0.04 1.64 1.72 1sh4A3 LEU 9 HG 0.07 0.06 -0.01 -0.04 1.64 1.72 1sh4A3 LEU 9 HD13 0.10 0.01 0.09 -0.04 0.93 1.09 1sh4A3 LEU 9 HD23 0.06 0.01 0.01 -0.04 0.89 0.94 1sh4A3 LEU 9 HB2 0.11 0.05 0.19 -0.04 1.64 1.94 1sh4A3 GLU 10 H 0.06 0.03 -0.33 -0.55 8.60 7.82 1sh4A3 GLU 10 HA 0.02 0.13 0.52 -0.75 4.29 4.21 1sh4A3 GLU 10 HB3 0.03 -0.09 0.04 -0.04 1.99 1.92 1sh4A3 GLU 10 HG3 -0.01 0.04 -0.20 -0.04 2.34 2.13 1sh4A3 GLU 10 HB2 0.01 0.05 0.06 -0.04 2.09 2.17 1sh4A3 GLU 10 HG2 0.01 0.00 -0.30 -0.04 2.34 2.01 1sh4A3 GLU 11 H 0.10 0.23 -0.23 -0.55 8.60 8.15 1sh4A3 GLU 11 HA -0.02 0.07 0.39 -0.75 4.29 3.99 1sh4A3 GLU 11 HB3 0.41 0.01 0.02 -0.04 1.99 2.39 1sh4A3 GLU 11 HG3 0.15 0.03 -0.05 -0.04 2.34 2.44 1sh4A3 GLU 11 HB2 0.20 -0.11 0.14 -0.04 2.09 2.27 1sh4A3 GLU 11 HG2 0.37 -0.00 -0.00 -0.04 2.34 2.66 1sh4A3 ILE 12 H 0.25 0.42 -0.15 -0.55 8.25 8.22 1sh4A3 ILE 12 HA 0.37 -0.02 0.20 -0.75 4.18 3.97 1sh4A3 ILE 12 HB 0.20 0.17 0.02 -0.04 1.89 2.23 1sh4A3 ILE 12 HG13 0.32 0.07 -0.54 -0.04 1.21 1.02 1sh4A3 ILE 12 HG23 0.35 -0.06 -0.33 -0.04 0.93 0.85 1sh4A3 ILE 12 HD13 0.21 0.00 -0.12 -0.04 0.88 0.93 1sh4A3 ILE 12 HG12 0.49 -0.04 -0.19 -0.04 1.49 1.71 1sh4A3 GLN 13 H 0.05 0.53 -0.42 -0.55 8.47 8.09 1sh4A3 GLN 13 HA 0.00 0.07 0.37 -0.75 4.36 4.05 1sh4A3 GLN 13 HB3 -0.03 -0.08 0.01 -0.04 2.02 1.88 1sh4A3 GLN 13 HG3 0.01 -0.13 0.02 -0.04 2.39 2.25 1sh4A3 GLN 13 HE21 0.05 0.43 -0.04 -0.04 6.97 7.36 1sh4A3 GLN 13 HE22 0.02 0.02 -0.08 -0.04 7.69 7.62 1sh4A3 GLN 13 HB2 -0.00 0.13 0.20 -0.04 2.15 2.43 1sh4A3 GLN 13 HG2 0.04 0.06 0.09 -0.04 2.40 2.55 1sh4A3 LYS 14 H -0.15 0.54 -0.42 -0.55 8.42 7.84 1sh4A3 LYS 14 HA -0.20 0.06 0.65 -0.75 4.32 4.07 1sh4A3 LYS 14 HB3 -0.40 -0.10 0.11 -0.04 1.79 1.35 1sh4A3 LYS 14 HG3 -0.11 0.16 -0.03 -0.04 1.46 1.44 1sh4A3 LYS 14 HD3 -0.08 -0.05 -0.05 -0.04 1.68 1.46 1sh4A3 LYS 14 HE3 -0.13 0.01 -0.04 -0.04 2.99 2.79 1sh4A3 LYS 14 HB2 -0.35 0.13 0.15 -0.04 1.87 1.76 1sh4A3 LYS 14 HG2 -0.14 -0.04 0.01 -0.04 1.46 1.24 1sh4A3 LYS 14 HD2 -0.14 -0.04 -0.01 -0.04 1.69 1.46 1sh4A3 LYS 14 HE2 -0.06 0.12 -0.41 -0.04 2.99 2.59 1sh4A3 HIS 15 H -0.26 0.54 -0.35 -0.55 8.41 7.80 1sh4A3 HIS 15 HA -0.37 0.07 0.74 -0.75 4.63 4.32 1sh4A3 HIS 15 HB3 -1.05 -0.19 -0.13 -0.04 3.20 1.78 1sh4A3 HIS 15 HD2 -1.61 0.14 -0.31 -0.04 6.97 5.15 1sh4A3 HIS 15 HE1 -0.29 -0.00 -0.09 -0.04 7.75 7.33 1sh4A3 HIS 15 HB2 -1.22 0.04 0.14 -0.04 3.26 2.17 1sh4A3 ASN 16 H -0.11 0.12 -0.06 -0.55 8.53 7.93 1sh4A3 ASN 16 HA 0.00 -0.04 0.67 -0.75 4.76 4.63 1sh4A3 ASN 16 HB3 0.00 0.05 -0.50 -0.04 2.79 2.30 1sh4A3 ASN 16 HD21 -0.01 0.05 0.04 -0.04 7.03 7.07 1sh4A3 ASN 16 HD22 -0.04 0.30 0.13 -0.04 7.74 8.08 1sh4A3 ASN 16 HB2 -0.01 0.11 0.05 -0.04 2.88 2.98 1sh4A3 ASN 17 H -0.03 0.65 0.20 -0.55 8.53 8.80 1sh4A3 ASN 17 HA -0.01 0.15 0.33 -0.75 4.76 4.48 1sh4A3 ASN 17 HB3 -0.04 -0.15 0.05 -0.04 2.79 2.61 1sh4A3 ASN 17 HD21 -0.02 0.21 0.11 -0.04 7.03 7.29 1sh4A3 ASN 17 HD22 -0.01 -0.04 0.06 -0.04 7.74 7.72 1sh4A3 ASN 17 HB2 -0.04 0.18 -0.20 -0.04 2.88 2.78 1sh4A3 SER 18 H -0.01 0.19 0.11 -0.55 8.46 8.21 1sh4A3 SER 18 HA 0.00 0.08 0.40 -0.75 4.49 4.22 1sh4A3 SER 18 HB3 0.00 0.07 0.08 -0.04 3.93 4.04 1sh4A3 SER 18 HB2 -0.01 0.01 0.06 -0.04 3.95 3.97 1sh4A3 LYS 19 H -0.02 -0.03 -0.45 -0.55 8.42 7.36 1sh4A3 LYS 19 HA -0.03 0.03 0.37 -0.75 4.32 3.94 1sh4A3 LYS 19 HB3 -0.06 -0.11 0.03 -0.04 1.79 1.60 1sh4A3 LYS 19 HG3 -0.14 0.02 -0.20 -0.04 1.46 1.10 1sh4A3 LYS 19 HD3 -0.09 -0.04 0.01 -0.04 1.68 1.52 1sh4A3 LYS 19 HE3 -0.26 -0.01 -0.08 -0.04 2.99 2.59 1sh4A3 LYS 19 HB2 -0.06 -0.01 0.05 -0.04 1.87 1.80 1sh4A3 LYS 19 HG2 -0.17 0.12 0.04 -0.04 1.46 1.41 1sh4A3 LYS 19 HD2 -0.06 -0.01 -0.02 -0.04 1.69 1.55 1sh4A3 LYS 19 HE2 -0.27 0.10 0.01 -0.04 2.99 2.79 1sh4A3 SER 20 H -0.01 0.36 -0.28 -0.55 8.46 7.98 1sh4A3 SER 20 HA 0.07 0.02 0.31 -0.75 4.49 4.14 1sh4A3 SER 20 HB3 0.03 -0.03 -0.07 -0.04 3.93 3.82 1sh4A3 SER 20 HB2 -0.01 -0.08 -0.07 -0.04 3.95 3.74 1sh4A3 THR 21 H 0.12 0.09 -0.04 -0.55 8.28 7.90 1sh4A3 THR 21 HA 0.06 0.25 0.75 -0.75 4.39 4.70 1sh4A3 THR 21 HB 0.03 -0.32 0.16 -0.04 4.32 4.15 1sh4A3 THR 21 HG23 0.01 0.04 -0.12 -0.04 1.22 1.10 1sh4A3 TRP 22 H 0.21 0.80 0.10 -0.55 7.97 8.52 1sh4A3 TRP 22 HA -0.06 0.37 0.79 -0.75 4.62 4.96 1sh4A3 TRP 22 HB3 -0.07 -0.11 0.05 -0.04 3.23 3.06 1sh4A3 TRP 22 HD1 -0.14 -0.19 -0.45 -0.04 7.22 6.40 1sh4A3 TRP 22 HE1 -0.40 0.01 -0.12 -0.04 10.20 9.66 1sh4A3 TRP 22 HE3 -0.14 -0.05 -0.14 -0.04 7.59 7.22 1sh4A3 TRP 22 HZ2 -0.71 0.02 -0.09 -0.04 7.44 6.62 1sh4A3 TRP 22 HZ3 -0.22 -0.10 -0.22 -0.04 7.13 6.55 1sh4A3 TRP 22 HH2 -0.79 -0.01 -0.11 -0.04 7.19 6.24 1sh4A3 TRP 22 HB2 -0.01 0.27 0.16 -0.04 3.23 3.61 1sh4A3 LEU 23 H 0.14 0.19 0.23 -0.55 8.37 8.38 1sh4A3 LEU 23 HA 0.07 0.04 0.35 -0.75 4.35 4.05 1sh4A3 LEU 23 HB3 -0.04 0.16 0.15 -0.04 1.64 1.87 1sh4A3 LEU 23 HG -0.03 0.13 -0.39 -0.04 1.64 1.32 1sh4A3 LEU 23 HD13 -0.25 -0.03 -0.17 -0.04 0.93 0.44 1sh4A3 LEU 23 HD23 -0.07 0.00 -0.08 -0.04 0.89 0.71 1sh4A3 LEU 23 HB2 -0.14 -0.09 -0.17 -0.04 1.64 1.19 1sh4A3 ILE 24 H -0.02 0.53 -0.39 -0.55 8.25 7.83 1sh4A3 ILE 24 HA 0.16 0.52 0.82 -0.75 4.18 4.92 1sh4A3 ILE 24 HB 0.03 -0.27 -0.01 -0.04 1.89 1.60 1sh4A3 ILE 24 HG13 0.13 0.04 -0.48 -0.04 1.21 0.85 1sh4A3 ILE 24 HG23 0.09 0.02 -0.26 -0.04 0.93 0.75 1sh4A3 ILE 24 HD13 0.12 0.02 0.01 -0.04 0.88 0.99 1sh4A3 ILE 24 HG12 0.14 0.17 -0.24 -0.04 1.49 1.52 1sh4A3 LEU 25 H 0.06 0.56 -0.12 -0.55 8.37 8.32 1sh4A3 LEU 25 HA -0.39 -0.02 0.74 -0.75 4.35 3.92 1sh4A3 LEU 25 HB3 -0.59 0.05 0.01 -0.04 1.64 1.08 1sh4A3 LEU 25 HG -2.03 -0.01 -0.27 -0.04 1.64 -0.71 1sh4A3 LEU 25 HD13 -1.80 0.03 -0.12 -0.04 0.93 -1.00 1sh4A3 LEU 25 HD23 -0.52 -0.01 -0.46 -0.04 0.89 -0.14 1sh4A3 LEU 25 HB2 -0.61 0.07 0.05 -0.04 1.64 1.11 1sh4A3 HIS 26 H -0.34 0.07 0.03 -0.55 8.41 7.63 1sh4A3 HIS 26 HA -0.22 0.04 0.34 -0.75 4.63 4.04 1sh4A3 HIS 26 HB3 -0.03 0.03 0.15 -0.04 3.20 3.30 1sh4A3 HIS 26 HD2 -0.03 0.01 -0.00 -0.04 6.97 6.90 1sh4A3 HIS 26 HE1 0.36 0.07 -0.06 -0.04 7.75 8.07 1sh4A3 HIS 26 HB2 0.08 0.18 0.25 -0.04 3.26 3.74 1sh4A3 TYR 27 H -0.01 0.02 -0.03 -0.55 8.29 7.72 1sh4A3 TYR 27 HA 0.09 -0.01 0.32 -0.75 4.56 4.20 1sh4A3 TYR 27 HB3 0.10 -0.09 0.12 -0.04 2.98 3.06 1sh4A3 TYR 27 HD2 0.08 0.05 -0.04 -0.04 7.15 7.20 1sh4A3 TYR 27 HE2 0.05 0.04 -0.02 -0.04 6.85 6.89 1sh4A3 TYR 27 HB2 0.10 0.21 0.12 -0.04 3.06 3.44 1sh4A3 LYS 28 H 0.27 0.22 -1.01 -0.55 8.42 7.35 1sh4A3 LYS 28 HA 0.06 0.11 0.82 -0.75 4.32 4.56 1sh4A3 LYS 28 HB3 -0.26 0.07 0.13 -0.04 1.79 1.68 1sh4A3 LYS 28 HG3 0.14 -0.00 0.02 -0.04 1.46 1.58 1sh4A3 LYS 28 HD3 -0.07 0.02 0.04 -0.04 1.68 1.63 1sh4A3 LYS 28 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1sh4A3 LYS 28 HB2 0.24 0.12 0.09 -0.04 1.87 2.28 1sh4A3 LYS 28 HG2 -0.02 0.05 0.06 -0.04 1.46 1.51 1sh4A3 LYS 28 HD2 0.09 0.01 0.06 -0.04 1.69 1.81 1sh4A3 LYS 28 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1sh4A3 VAL 29 H -0.16 0.61 -0.06 -0.55 8.24 8.08 1sh4A3 VAL 29 HA 0.09 0.32 0.92 -0.75 4.13 4.70 1sh4A3 VAL 29 HB -0.22 -0.06 -0.12 -0.04 2.12 1.68 1sh4A3 VAL 29 HG13 -0.50 0.01 -0.16 -0.04 0.97 0.28 1sh4A3 VAL 29 HG23 0.10 -0.01 -0.40 -0.04 0.95 0.60 1sh4A3 TYR 30 H 0.10 0.65 0.24 -0.55 8.29 8.73 1sh4A3 TYR 30 HA -0.20 0.23 0.60 -0.75 4.56 4.43 1sh4A3 TYR 30 HB3 -0.16 0.04 -0.21 -0.04 2.98 2.62 1sh4A3 TYR 30 HD2 -0.10 0.09 -0.27 -0.04 7.15 6.83 1sh4A3 TYR 30 HE2 -0.08 0.02 -0.12 -0.04 6.85 6.63 1sh4A3 TYR 30 HB2 -0.15 -0.06 -0.05 -0.04 3.06 2.76 1sh4A3 ASP 31 H -0.21 0.92 0.28 -0.55 8.40 8.85 1sh4A3 ASP 31 HA 0.01 0.09 0.66 -0.75 4.63 4.64 1sh4A3 ASP 31 HB3 -0.19 0.14 0.10 -0.04 2.70 2.71 1sh4A3 ASP 31 HB2 -0.78 -0.07 -0.02 -0.04 2.71 1.80 1sh4A3 LEU 32 H 0.03 0.62 0.23 -0.55 8.37 8.71 1sh4A3 LEU 32 HA -0.33 0.20 0.87 -0.75 4.35 4.33 1sh4A3 LEU 32 HB3 -0.16 -0.13 0.02 -0.04 1.64 1.33 1sh4A3 LEU 32 HG -0.15 0.09 -0.62 -0.04 1.64 0.92 1sh4A3 LEU 32 HD13 -0.15 0.00 -0.18 -0.04 0.93 0.56 1sh4A3 LEU 32 HD23 -0.94 0.05 -0.20 -0.04 0.89 -0.24 1sh4A3 LEU 32 HB2 -0.08 0.06 0.18 -0.04 1.64 1.76 1sh4A3 THR 33 H -0.01 0.24 0.14 -0.55 8.28 8.10 1sh4A3 THR 33 HA 0.02 0.07 0.36 -0.75 4.39 4.08 1sh4A3 THR 33 HB 0.05 0.19 -0.03 -0.04 4.32 4.49 1sh4A3 THR 33 HG23 0.04 0.04 -0.10 -0.04 1.22 1.16 1sh4A3 LYS 34 H 0.03 0.81 0.21 -0.55 8.42 8.91 1sh4A3 LYS 34 HA 0.04 0.15 0.76 -0.75 4.32 4.51 1sh4A3 LYS 34 HB3 0.08 0.00 0.02 -0.04 1.79 1.85 1sh4A3 LYS 34 HG3 0.04 -0.05 -0.06 -0.04 1.46 1.36 1sh4A3 LYS 34 HD3 0.05 0.00 0.01 -0.04 1.68 1.71 1sh4A3 LYS 34 HE3 0.06 0.03 0.16 -0.04 2.99 3.20 1sh4A3 LYS 34 HB2 0.09 0.07 0.10 -0.04 1.87 2.09 1sh4A3 LYS 34 HG2 0.05 0.01 0.02 -0.04 1.46 1.49 1sh4A3 LYS 34 HD2 0.07 -0.01 0.03 -0.04 1.69 1.74 1sh4A3 LYS 34 HE2 0.05 -0.04 0.10 -0.04 2.99 3.06 1sh4A3 PHE 35 H 0.06 0.19 -0.21 -0.55 8.34 7.82 1sh4A3 PHE 35 HA 0.02 0.11 0.31 -0.75 4.62 4.32 1sh4A3 PHE 35 HB3 -0.48 -0.06 -0.01 -0.04 3.06 2.47 1sh4A3 PHE 35 HD2 -0.13 0.02 -0.06 -0.04 7.28 7.07 1sh4A3 PHE 35 HE2 -0.02 0.03 -0.09 -0.04 7.38 7.27 1sh4A3 PHE 35 HZ 0.37 0.01 -0.06 -0.04 7.32 7.59 1sh4A3 PHE 35 HB2 -0.52 0.13 0.06 -0.04 3.15 2.78 1sh4A3 LEU 36 H -0.02 -0.02 -0.72 -0.55 8.37 7.06 1sh4A3 LEU 36 HA -0.11 0.07 0.31 -0.75 4.35 3.86 1sh4A3 LEU 36 HB3 -0.02 -0.01 -0.07 -0.04 1.64 1.50 1sh4A3 LEU 36 HG -0.02 -0.24 -0.20 -0.04 1.64 1.14 1sh4A3 LEU 36 HD13 -0.00 0.05 -0.05 -0.04 0.93 0.89 1sh4A3 LEU 36 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.80 1sh4A3 LEU 36 HB2 -0.01 0.17 -0.22 -0.04 1.64 1.54 1sh4A3 GLU 37 H -0.01 0.44 -0.37 -0.55 8.60 8.11 1sh4A3 GLU 37 HA -0.01 -0.01 0.25 -0.75 4.29 3.76 1sh4A3 GLU 37 HB3 0.02 -0.03 0.03 -0.04 1.99 1.97 1sh4A3 GLU 37 HG3 0.02 -0.02 0.11 -0.04 2.34 2.40 1sh4A3 GLU 37 HB2 0.04 0.13 0.05 -0.04 2.09 2.27 1sh4A3 GLU 37 HG2 0.01 -0.04 0.04 -0.04 2.34 2.30 1sh4A3 GLU 38 H -0.07 0.29 -0.44 -0.55 8.60 7.85 1sh4A3 GLU 38 HA 0.02 0.09 0.54 -0.75 4.29 4.18 1sh4A3 GLU 38 HB3 0.16 0.02 0.11 -0.04 1.99 2.24 1sh4A3 GLU 38 HG3 0.14 -0.00 -0.02 -0.04 2.34 2.42 1sh4A3 GLU 38 HB2 0.13 -0.03 -0.04 -0.04 2.09 2.11 1sh4A3 GLU 38 HG2 0.26 -0.02 -0.25 -0.04 2.34 2.29 1sh4A3 HIS 39 H -0.47 0.62 0.06 -0.55 8.41 8.07 1sh4A3 HIS 39 HA -0.40 0.01 0.23 -0.75 4.63 3.72 1sh4A3 HIS 39 HB3 -0.46 0.11 -0.01 -0.04 3.20 2.80 1sh4A3 HIS 39 HD2 0.24 0.04 -0.03 -0.04 6.97 7.18 1sh4A3 HIS 39 HE1 0.13 0.05 -0.14 -0.04 7.75 7.75 1sh4A3 HIS 39 HB2 -1.78 -0.01 -0.04 -0.04 3.26 1.39 1sh4A3 PRO 40 HA -0.10 0.14 0.33 -0.51 4.44 4.29 1sh4A3 PRO 40 HB3 -0.04 0.06 0.13 -0.04 2.02 2.12 1sh4A3 PRO 40 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 1sh4A3 PRO 40 HD3 0.03 0.25 0.20 -0.04 3.65 4.09 1sh4A3 PRO 40 HB2 -0.08 0.02 0.03 -0.04 2.28 2.21 1sh4A3 PRO 40 HG2 -0.10 -0.01 0.05 -0.04 2.03 1.93 1sh4A3 PRO 40 HD2 0.04 0.02 0.18 -0.04 3.68 3.88 1sh4A3 GLY 41 H -1.06 0.06 -0.32 -0.55 8.43 6.57 1sh4A3 GLY 41 HA2 -0.11 0.05 0.45 -0.51 4.01 3.89 1sh4A3 GLY 41 HA3 -0.28 -0.00 0.18 -0.51 4.01 3.40 1sh4A3 GLY 42 H -0.15 0.51 -0.42 -0.55 8.43 7.83 1sh4A3 GLY 42 HA2 -0.01 0.15 0.27 -0.51 4.01 3.91 1sh4A3 GLY 42 HA3 0.03 -0.00 0.65 -0.51 4.01 4.19 1sh4A3 GLU 43 H 0.02 0.11 0.15 -0.55 8.60 8.33 1sh4A3 GLU 43 HA -0.01 0.14 0.70 -0.75 4.29 4.36 1sh4A3 GLU 43 HB3 -0.00 -0.03 -0.01 -0.04 1.99 1.91 1sh4A3 GLU 43 HG3 -0.01 0.02 0.01 -0.04 2.34 2.32 1sh4A3 GLU 43 HB2 0.01 -0.02 0.06 -0.04 2.09 2.09 1sh4A3 GLU 43 HG2 -0.02 0.08 -0.31 -0.04 2.34 2.05 1sh4A3 GLU 44 H 0.04 0.09 0.05 -0.55 8.60 8.23 1sh4A3 GLU 44 HA 0.03 0.08 0.26 -0.75 4.29 3.91 1sh4A3 GLU 44 HB3 0.02 0.06 0.10 -0.04 1.99 2.12 1sh4A3 GLU 44 HG3 0.02 0.09 0.04 -0.04 2.34 2.45 1sh4A3 GLU 44 HB2 0.04 0.09 -0.00 -0.04 2.09 2.18 1sh4A3 GLU 44 HG2 0.04 0.02 0.08 -0.04 2.34 2.43 1sh4A3 HIS 45 H 0.16 0.09 -0.41 -0.55 8.41 7.71 1sh4A3 HIS 45 HA 0.03 0.10 0.42 -0.75 4.63 4.43 1sh4A3 HIS 45 HB3 0.09 0.08 -0.23 -0.04 3.20 3.10 1sh4A3 HIS 45 HD2 0.09 -0.02 -0.03 -0.04 6.97 6.96 1sh4A3 HIS 45 HE1 0.04 -0.02 0.01 -0.04 7.75 7.73 1sh4A3 HIS 45 HB2 0.03 0.04 0.06 -0.04 3.26 3.35 1sh4A3 LEU 46 H 0.06 0.31 -0.62 -0.55 8.37 7.58 1sh4A3 LEU 46 HA -0.09 0.11 0.70 -0.75 4.35 4.32 1sh4A3 LEU 46 HB3 -0.08 -0.04 -0.03 -0.04 1.64 1.45 1sh4A3 LEU 46 HG -0.01 0.07 -0.13 -0.04 1.64 1.54 1sh4A3 LEU 46 HD13 -0.38 -0.02 -0.10 -0.04 0.93 0.39 1sh4A3 LEU 46 HD23 -0.25 0.00 -0.11 -0.04 0.89 0.49 1sh4A3 LEU 46 HB2 -0.04 0.12 0.10 -0.04 1.64 1.78 1sh4A3 ARG 47 H 0.02 0.30 -0.07 -0.55 8.46 8.16 1sh4A3 ARG 47 HA 0.00 0.03 0.22 -0.75 4.34 3.84 1sh4A3 ARG 47 HB3 0.02 -0.01 0.10 -0.04 1.80 1.87 1sh4A3 ARG 47 HG3 0.00 -0.05 -0.14 -0.04 1.67 1.44 1sh4A3 ARG 47 HD3 -0.00 0.03 0.01 -0.04 3.22 3.22 1sh4A3 ARG 47 HB2 0.01 -0.02 -0.06 -0.04 1.90 1.79 1sh4A3 ARG 47 HG2 0.00 0.17 -0.09 -0.04 1.67 1.71 1sh4A3 ARG 47 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.11 1sh4A3 GLU 48 H 0.03 0.57 0.00 -0.55 8.60 8.66 1sh4A3 GLU 48 HA 0.03 -0.01 0.40 -0.75 4.29 3.95 1sh4A3 GLU 48 HB3 0.06 0.02 -0.03 -0.04 1.99 2.00 1sh4A3 GLU 48 HG3 0.07 -0.06 -0.03 -0.04 2.34 2.28 1sh4A3 GLU 48 HB2 0.08 -0.01 0.09 -0.04 2.09 2.21 1sh4A3 GLU 48 HG2 0.05 0.05 -0.32 -0.04 2.34 2.07 1sh4A3 GLN 49 H -0.02 0.15 -0.50 -0.55 8.47 7.55 1sh4A3 GLN 49 HA -0.00 0.03 0.50 -0.75 4.36 4.13 1sh4A3 GLN 49 HB3 -0.04 -0.05 0.02 -0.04 2.02 1.90 1sh4A3 GLN 49 HG3 -0.09 -0.11 0.07 -0.04 2.39 2.22 1sh4A3 GLN 49 HE21 0.02 0.03 -0.04 -0.04 6.97 6.95 1sh4A3 GLN 49 HE22 0.03 -0.07 -0.00 -0.04 7.69 7.60 1sh4A3 GLN 49 HB2 -0.06 0.11 0.10 -0.04 2.15 2.26 1sh4A3 GLN 49 HG2 -0.10 0.14 0.07 -0.04 2.40 2.47 1sh4A3 ALA 50 H -0.01 0.33 -0.09 -0.55 8.40 8.09 1sh4A3 ALA 50 HA 0.02 -0.03 0.42 -0.75 4.34 4.00 1sh4A3 ALA 50 HB3 0.02 -0.00 0.13 -0.04 1.41 1.52 1sh4A3 GLY 51 H 0.11 0.53 0.06 -0.55 8.43 8.58 1sh4A3 GLY 51 HA2 0.11 0.19 0.18 -0.51 4.01 3.99 1sh4A3 GLY 51 HA3 0.04 0.15 0.58 -0.51 4.01 4.27 1sh4A3 GLY 52 H 0.07 0.30 -0.12 -0.55 8.43 8.13 1sh4A3 GLY 52 HA2 0.11 -0.09 -0.09 -0.51 4.01 3.43 1sh4A3 GLY 52 HA3 0.08 0.17 0.64 -0.51 4.01 4.40 1sh4A3 ASP 53 H 0.05 0.07 0.12 -0.55 8.40 8.10 1sh4A3 ASP 53 HA -0.02 -0.07 0.56 -0.75 4.63 4.34 1sh4A3 ASP 53 HB3 0.02 0.13 0.15 -0.04 2.70 2.96 1sh4A3 ASP 53 HB2 0.03 0.03 0.19 -0.04 2.71 2.92 1sh4A3 ALA 54 H -0.09 0.56 0.43 -0.55 8.40 8.76 1sh4A3 ALA 54 HA -0.04 0.07 0.58 -0.75 4.34 4.20 1sh4A3 ALA 54 HB3 -0.11 0.08 0.03 -0.04 1.41 1.37 1sh4A3 THR 55 H -0.09 0.09 0.18 -0.55 8.28 7.91 1sh4A3 THR 55 HA -0.24 0.12 0.55 -0.75 4.39 4.07 1sh4A3 THR 55 HB -0.13 0.02 0.24 -0.04 4.32 4.41 1sh4A3 THR 55 HG23 -0.41 0.05 0.02 -0.04 1.22 0.84 1sh4A3 GLU 56 H -0.04 0.07 0.01 -0.55 8.60 8.09 1sh4A3 GLU 56 HA 0.00 0.11 0.43 -0.75 4.29 4.08 1sh4A3 GLU 56 HB3 0.00 0.02 0.08 -0.04 1.99 2.05 1sh4A3 GLU 56 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 1sh4A3 GLU 56 HB2 -0.01 0.01 0.11 -0.04 2.09 2.16 1sh4A3 GLU 56 HG2 0.02 0.03 -0.14 -0.04 2.34 2.21 1sh4A3 ASN 57 H 0.01 0.03 -0.30 -0.55 8.53 7.73 1sh4A3 ASN 57 HA 0.06 0.05 0.30 -0.75 4.76 4.43 1sh4A3 ASN 57 HB3 -0.01 0.09 -0.02 -0.04 2.79 2.82 1sh4A3 ASN 57 HD21 0.10 0.00 0.03 -0.04 7.03 7.13 1sh4A3 ASN 57 HD22 0.17 0.02 0.01 -0.04 7.74 7.89 1sh4A3 ASN 57 HB2 0.00 -0.05 0.09 -0.04 2.88 2.88 1sh4A3 PHE 58 H 0.13 0.45 -0.32 -0.55 8.34 8.05 1sh4A3 PHE 58 HA 0.11 0.03 0.51 -0.75 4.62 4.51 1sh4A3 PHE 58 HB3 -0.13 0.03 0.21 -0.04 3.06 3.13 1sh4A3 PHE 58 HD2 -0.07 -0.04 -0.03 -0.04 7.28 7.10 1sh4A3 PHE 58 HE2 -0.27 -0.03 -0.09 -0.04 7.38 6.95 1sh4A3 PHE 58 HZ -0.10 -0.03 -0.21 -0.04 7.32 6.93 1sh4A3 PHE 58 HB2 -0.14 0.07 0.12 -0.04 3.15 3.16 1sh4A3 GLU 59 H 0.10 0.49 -0.03 -0.55 8.60 8.61 1sh4A3 GLU 59 HA -0.08 0.04 0.40 -0.75 4.29 3.89 1sh4A3 GLU 59 HB3 0.03 -0.02 0.00 -0.04 1.99 1.96 1sh4A3 GLU 59 HG3 0.13 -0.09 -0.01 -0.04 2.34 2.34 1sh4A3 GLU 59 HB2 0.03 0.05 0.16 -0.04 2.09 2.30 1sh4A3 GLU 59 HG2 0.13 0.03 0.08 -0.04 2.34 2.54 1sh4A3 ASP 60 H 0.04 0.60 -0.07 -0.55 8.40 8.43 1sh4A3 ASP 60 HA 0.01 0.00 0.38 -0.75 4.63 4.28 1sh4A3 ASP 60 HB3 0.06 0.09 0.13 -0.04 2.70 2.94 1sh4A3 ASP 60 HB2 0.04 0.00 0.04 -0.04 2.71 2.75 1sh4A3 VAL 61 H 0.04 0.27 -0.14 -0.55 8.24 7.87 1sh4A3 VAL 61 HA -0.07 0.05 0.57 -0.75 4.13 3.93 1sh4A3 VAL 61 HB -0.11 0.13 0.09 -0.04 2.12 2.18 1sh4A3 VAL 61 HG13 -0.49 -0.04 -0.07 -0.04 0.97 0.33 1sh4A3 VAL 61 HG23 0.03 -0.01 0.03 -0.04 0.95 0.96 1sh4A3 GLY 62 H 0.01 0.34 -0.27 -0.55 8.43 7.97 1sh4A3 GLY 62 HA2 -0.20 -0.03 0.29 -0.51 4.01 3.56 1sh4A3 GLY 62 HA3 -0.08 0.10 0.10 -0.51 4.01 3.63 1sh4A3 HIS 63 H -0.06 0.55 -0.11 -0.55 8.41 8.24 1sh4A3 HIS 63 HA -0.02 -0.05 0.06 -0.75 4.63 3.87 1sh4A3 HIS 63 HB3 0.04 -0.15 -0.58 -0.04 3.20 2.47 1sh4A3 HIS 63 HD2 0.22 -0.06 -0.11 -0.04 6.97 6.97 1sh4A3 HIS 63 HE1 0.29 0.03 0.02 -0.04 7.75 8.05 1sh4A3 HIS 63 HB2 -0.21 0.26 -0.63 -0.04 3.26 2.64 1sh4A3 SER 64 H 0.12 0.07 0.08 -0.55 8.46 8.18 1sh4A3 SER 64 HA 0.03 0.00 0.25 -0.75 4.49 4.02 1sh4A3 SER 64 HB3 0.04 -0.12 0.06 -0.04 3.93 3.88 1sh4A3 SER 64 HB2 0.08 -0.05 0.06 -0.04 3.95 4.00 1sh4A3 THR 65 H 0.02 0.18 0.12 -0.55 8.28 8.05 1sh4A3 THR 65 HA 0.01 0.11 0.50 -0.75 4.39 4.27 1sh4A3 THR 65 HB 0.00 0.06 0.03 -0.04 4.32 4.37 1sh4A3 THR 65 HG23 0.00 0.03 0.07 -0.04 1.22 1.28 1sh4A3 ASP 66 H 0.02 0.08 -0.18 -0.55 8.40 7.78 1sh4A3 ASP 66 HA 0.01 0.07 0.36 -0.75 4.63 4.32 1sh4A3 ASP 66 HB3 0.06 -0.02 -0.00 -0.04 2.70 2.69 1sh4A3 ASP 66 HB2 0.03 0.02 0.08 -0.04 2.71 2.80 1sh4A3 ALA 67 H 0.07 0.40 -0.36 -0.55 8.40 7.97 1sh4A3 ALA 67 HA 0.05 0.02 0.34 -0.75 4.34 4.00 1sh4A3 ALA 67 HB3 0.13 0.05 0.01 -0.04 1.41 1.56 1sh4A3 ARG 68 H 0.07 0.32 -0.02 -0.55 8.46 8.28 1sh4A3 ARG 68 HA 0.21 0.03 0.51 -0.75 4.34 4.33 1sh4A3 ARG 68 HB3 0.07 -0.01 0.03 -0.04 1.80 1.85 1sh4A3 ARG 68 HG3 0.33 -0.02 0.02 -0.04 1.67 1.96 1sh4A3 ARG 68 HD3 -0.02 -0.08 -0.03 -0.04 3.22 3.06 1sh4A3 ARG 68 HB2 0.05 0.04 0.24 -0.04 1.90 2.19 1sh4A3 ARG 68 HG2 0.11 -0.02 0.02 -0.04 1.67 1.74 1sh4A3 ARG 68 HD2 -0.00 0.07 0.04 -0.04 3.22 3.28 1sh4A3 GLU 69 H 0.01 0.65 -0.10 -0.55 8.60 8.61 1sh4A3 GLU 69 HA -0.03 0.05 0.42 -0.75 4.29 3.98 1sh4A3 GLU 69 HB3 -0.04 -0.00 -0.01 -0.04 1.99 1.90 1sh4A3 GLU 69 HG3 -0.01 -0.05 -0.08 -0.04 2.34 2.16 1sh4A3 GLU 69 HB2 -0.02 0.03 0.08 -0.04 2.09 2.14 1sh4A3 GLU 69 HG2 -0.00 0.02 -0.06 -0.04 2.34 2.25 1sh4A3 LEU 70 H -0.08 0.65 -0.04 -0.55 8.37 8.35 1sh4A3 LEU 70 HA -0.25 0.00 0.40 -0.75 4.35 3.75 1sh4A3 LEU 70 HB3 -0.23 0.10 0.17 -0.04 1.64 1.64 1sh4A3 LEU 70 HG -1.29 -0.01 -0.22 -0.04 1.64 0.07 1sh4A3 LEU 70 HD13 -0.52 -0.02 0.04 -0.04 0.93 0.39 1sh4A3 LEU 70 HD23 -0.23 -0.02 -0.05 -0.04 0.89 0.55 1sh4A3 LEU 70 HB2 -0.17 0.02 0.12 -0.04 1.64 1.57 1sh4A3 SER 71 H -0.11 0.59 -0.29 -0.55 8.46 8.11 1sh4A3 SER 71 HA -0.31 -0.03 0.01 -0.75 4.49 3.41 1sh4A3 SER 71 HB3 0.05 0.15 0.10 -0.04 3.93 4.18 1sh4A3 SER 71 HB2 0.29 -0.11 0.04 -0.04 3.95 4.13 1sh4A3 LYS 72 H -0.12 0.41 -0.62 -0.55 8.42 7.53 1sh4A3 LYS 72 HA -0.13 -0.00 0.50 -0.75 4.32 3.94 1sh4A3 LYS 72 HB3 -0.09 -0.04 0.10 -0.04 1.79 1.72 1sh4A3 LYS 72 HG3 -0.06 0.19 0.15 -0.04 1.46 1.70 1sh4A3 LYS 72 HD3 -0.05 -0.04 0.04 -0.04 1.68 1.58 1sh4A3 LYS 72 HE3 -0.02 0.05 -0.03 -0.04 2.99 2.95 1sh4A3 LYS 72 HB2 -0.11 0.10 0.11 -0.04 1.87 1.93 1sh4A3 LYS 72 HG2 -0.06 -0.07 0.07 -0.04 1.46 1.36 1sh4A3 LYS 72 HD2 -0.06 0.04 0.09 -0.04 1.69 1.72 1sh4A3 LYS 72 HE2 -0.03 -0.03 -0.00 -0.04 2.99 2.89 1sh4A3 THR 73 H -0.26 0.63 -0.08 -0.55 8.28 8.02 1sh4A3 THR 73 HA -0.11 0.10 0.61 -0.75 4.39 4.24 1sh4A3 THR 73 HB -0.26 0.01 0.17 -0.04 4.32 4.20 1sh4A3 THR 73 HG23 -0.59 -0.03 -0.11 -0.04 1.22 0.45 1sh4A3 PHE 74 H -0.10 0.30 -0.34 -0.55 8.34 7.64 1sh4A3 PHE 74 HA -0.11 0.19 0.69 -0.75 4.62 4.63 1sh4A3 PHE 74 HB3 -0.06 -0.12 -0.10 -0.04 3.06 2.74 1sh4A3 PHE 74 HD2 -0.21 0.10 -0.14 -0.04 7.28 6.99 1sh4A3 PHE 74 HE2 -0.90 -0.02 -0.07 -0.04 7.38 6.34 1sh4A3 PHE 74 HZ -1.20 -0.03 -0.06 -0.04 7.32 5.99 1sh4A3 PHE 74 HB2 -0.06 0.09 0.10 -0.04 3.15 3.24 1sh4A3 ILE 75 H -0.11 0.39 0.02 -0.55 8.25 8.00 1sh4A3 ILE 75 HA -0.49 0.01 0.68 -0.75 4.18 3.63 1sh4A3 ILE 75 HB -0.26 0.13 0.22 -0.04 1.89 1.94 1sh4A3 ILE 75 HG13 -0.74 0.07 -0.07 -0.04 1.21 0.43 1sh4A3 ILE 75 HG23 -0.27 -0.04 -0.12 -0.04 0.93 0.46 1sh4A3 ILE 75 HD13 -0.37 -0.01 -0.03 -0.04 0.88 0.42 1sh4A3 ILE 75 HG12 -1.46 -0.02 -0.08 -0.04 1.49 -0.10 1sh4A3 ILE 76 H -0.40 0.50 0.42 -0.55 8.25 8.23 1sh4A3 ILE 76 HA -0.17 0.21 0.85 -0.75 4.18 4.32 1sh4A3 ILE 76 HB -0.23 -0.02 0.08 -0.04 1.89 1.67 1sh4A3 ILE 76 HG13 -0.53 -0.00 -0.13 -0.04 1.21 0.50 1sh4A3 ILE 76 HG23 -0.38 0.03 -0.08 -0.04 0.93 0.47 1sh4A3 ILE 76 HD13 -2.45 -0.02 -0.13 -0.04 0.88 -1.76 1sh4A3 ILE 76 HG12 -0.72 0.04 -0.20 -0.04 1.49 0.57 1sh4A3 GLY 77 H -0.28 0.23 0.24 -0.55 8.43 8.07 1sh4A3 GLY 77 HA2 -0.20 0.06 0.27 -0.51 4.01 3.64 1sh4A3 GLY 77 HA3 -0.18 0.14 0.80 -0.51 4.01 4.26 1sh4A3 GLU 78 H -0.09 0.60 0.19 -0.55 8.60 8.76 1sh4A3 GLU 78 HA 0.05 0.22 0.95 -0.75 4.29 4.76 1sh4A3 GLU 78 HB3 0.21 -0.09 0.02 -0.04 1.99 2.09 1sh4A3 GLU 78 HG3 -0.26 0.01 -0.20 -0.04 2.34 1.85 1sh4A3 GLU 78 HB2 -0.26 -0.04 -0.09 -0.04 2.09 1.66 1sh4A3 GLU 78 HG2 -0.10 0.14 -0.50 -0.04 2.34 1.84 1sh4A3 LEU 79 H 0.18 0.70 0.29 -0.55 8.37 8.99 1sh4A3 LEU 79 HA 0.22 0.24 0.61 -0.75 4.35 4.66 1sh4A3 LEU 79 HB3 0.21 0.07 0.22 -0.04 1.64 2.09 1sh4A3 LEU 79 HG 0.14 0.08 -0.04 -0.04 1.64 1.77 1sh4A3 LEU 79 HD13 0.15 -0.02 0.08 -0.04 0.93 1.09 1sh4A3 LEU 79 HD23 0.24 -0.02 0.03 -0.04 0.89 1.10 1sh4A3 LEU 79 HB2 0.19 -0.05 0.07 -0.04 1.64 1.82 1sh4A3 HIS 80 H 0.37 0.00 -0.47 -0.55 8.41 7.77 1sh4A3 HIS 80 HA 0.05 0.08 0.28 -0.75 4.63 4.29 1sh4A3 HIS 80 HB3 0.08 0.22 0.09 -0.04 3.20 3.55 1sh4A3 HIS 80 HD2 0.08 0.02 -0.13 -0.04 6.97 6.89 1sh4A3 HIS 80 HE1 -0.06 0.06 0.02 -0.04 7.75 7.72 1sh4A3 HIS 80 HB2 0.14 0.00 -0.52 -0.04 3.26 2.85 1sh4A3 PRO 81 HA -0.15 0.13 0.75 -0.51 4.44 4.66 1sh4A3 PRO 81 HB3 -0.25 0.06 0.12 -0.04 2.02 1.91 1sh4A3 PRO 81 HG3 -0.55 0.09 0.06 -0.04 2.03 1.59 1sh4A3 PRO 81 HD3 -0.93 0.14 0.11 -0.04 3.65 2.93 1sh4A3 PRO 81 HB2 -0.21 0.07 0.03 -0.04 2.28 2.13 1sh4A3 PRO 81 HG2 -0.55 0.07 0.03 -0.04 2.03 1.54 1sh4A3 PRO 81 HD2 -1.46 0.10 0.20 -0.04 3.68 2.48 1sh4A3 ASP 82 H 0.07 0.05 -0.38 -0.55 8.40 7.59 1sh4A3 ASP 82 HA 0.04 0.23 0.51 -0.75 4.63 4.65 1sh4A3 ASP 82 HB3 0.31 -0.00 0.12 -0.04 2.70 3.08 1sh4A3 ASP 82 HB2 0.15 -0.03 0.02 -0.04 2.71 2.81 1sh4A3 ASP 83 H 0.07 0.05 -1.01 -0.55 8.40 6.96 1sh4A3 ASP 83 HA 0.07 0.14 0.74 -0.75 4.63 4.83 1sh4A3 ASP 83 HB3 0.13 0.25 0.07 -0.04 2.70 3.10 1sh4A3 ASP 83 HB2 0.16 -0.14 -0.28 -0.04 2.71 2.41 1sh4A3 ARG 84 H 0.04 0.18 -0.06 -0.55 8.46 8.07 1sh4A3 ARG 84 HA 0.08 0.04 0.27 -0.75 4.34 3.98 1sh4A3 ARG 84 HB3 -0.06 0.01 0.08 -0.04 1.80 1.79 1sh4A3 ARG 84 HG3 -0.00 0.10 0.06 -0.04 1.67 1.79 1sh4A3 ARG 84 HD3 -1.10 -0.04 -0.01 -0.04 3.22 2.03 1sh4A3 ARG 84 HB2 -0.07 0.08 0.14 -0.04 1.90 2.00 1sh4A3 ARG 84 HG2 0.01 -0.05 0.05 -0.04 1.67 1.64 1sh4A3 ARG 84 HD2 -0.40 0.02 0.03 -0.04 3.22 2.82