============================================================================= 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. TYR 5 0.840 24.933 57.229 49.934 -99.200 -91.000 HIS 6 0.900 27.418 53.780 59.645 -99.200 -91.000 TYR 32 0.840 22.703 59.998 56.279 -99.200 -91.000 TYR 64 0.840 8.612 64.204 58.740 -99.200 -91.000 PHE 74 1.000 5.780 70.080 52.294 -99.200 -91.000 PHE 82 1.000 11.544 71.493 51.937 -99.200 -91.000 HIS 86 0.900 17.046 71.826 55.538 -99.200 -91.000 PHE 122 1.000 24.782 40.927 62.233 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s3dA1 ASN 3 HA -0.01 -0.08 0.22 -0.75 4.76 4.14 1s3dA1 ASN 3 HB2 -0.01 -0.02 0.06 -0.04 2.88 2.87 1s3dA1 ASN 3 HB3 -0.00 -0.01 0.08 -0.04 2.79 2.81 1s3dA1 ASN 3 HD21 -0.00 -0.02 -0.05 -0.04 7.03 6.91 1s3dA1 ASN 3 HD22 -0.00 -0.00 -0.03 -0.04 7.74 7.66 1s3dA1 ILE 4 H -0.02 0.13 0.16 -0.55 8.25 7.98 1s3dA1 ILE 4 HA -0.01 0.43 1.17 -0.75 4.18 5.01 1s3dA1 ILE 4 HB -0.02 -0.10 0.01 -0.04 1.89 1.73 1s3dA1 ILE 4 HG12 -0.01 0.06 -0.07 -0.04 1.49 1.42 1s3dA1 ILE 4 HG13 -0.02 0.01 -0.22 -0.04 1.21 0.94 1s3dA1 ILE 4 HG23 -0.02 0.00 -0.17 -0.04 0.93 0.70 1s3dA1 ILE 4 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.71 1s3dA1 THR 5 H -0.01 0.73 0.41 -0.55 8.28 8.86 1s3dA1 THR 5 HA -0.07 0.29 1.02 -0.75 4.39 4.87 1s3dA1 THR 5 HB -0.01 -0.04 0.11 -0.04 4.32 4.35 1s3dA1 THR 5 HG23 -0.28 -0.02 -0.18 -0.04 1.22 0.70 1s3dA1 ILE 6 H -0.09 0.67 0.33 -0.55 8.25 8.62 1s3dA1 ILE 6 HA 0.04 0.30 1.02 -0.75 4.18 4.78 1s3dA1 ILE 6 HB -0.02 0.04 -0.03 -0.04 1.89 1.83 1s3dA1 ILE 6 HG12 0.11 -0.12 -0.48 -0.04 1.49 0.96 1s3dA1 ILE 6 HG13 0.08 0.11 -0.12 -0.04 1.21 1.23 1s3dA1 ILE 6 HG23 -0.08 -0.01 -0.01 -0.04 0.93 0.79 1s3dA1 ILE 6 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.71 1s3dA1 TYR 7 H 0.26 0.82 0.29 -0.55 8.29 9.10 1s3dA1 TYR 7 HA 0.16 0.22 0.94 -0.75 4.56 5.12 1s3dA1 TYR 7 HB2 -0.05 -0.11 0.34 -0.04 3.06 3.20 1s3dA1 TYR 7 HB3 0.01 -0.00 0.13 -0.04 2.98 3.08 1s3dA1 TYR 7 HD2 0.06 0.08 -0.03 -0.04 7.15 7.23 1s3dA1 TYR 7 HE2 0.03 0.02 -0.10 -0.04 6.85 6.76 1s3dA1 HIS 8 H 0.30 0.74 0.34 -0.55 8.41 9.23 1s3dA1 HIS 8 HA 0.17 0.10 0.64 -0.75 4.63 4.79 1s3dA1 HIS 8 HB2 0.05 0.05 -0.17 -0.04 3.26 3.15 1s3dA1 HIS 8 HB3 0.05 0.01 -0.04 -0.04 3.20 3.19 1s3dA1 HIS 8 HD2 0.02 0.01 -0.14 -0.04 6.97 6.81 1s3dA1 HIS 8 HE1 0.04 -0.03 -0.39 -0.04 7.75 7.33 1s3dA1 ASN 9 H 0.00 0.21 0.12 -0.55 8.53 8.31 1s3dA1 ASN 9 HA -0.23 0.14 0.66 -0.75 4.76 4.57 1s3dA1 ASN 9 HB2 0.18 0.12 -0.00 -0.04 2.88 3.13 1s3dA1 ASN 9 HB3 0.05 -0.05 0.17 -0.04 2.79 2.92 1s3dA1 ASN 9 HD21 -0.03 0.03 -0.03 -0.04 7.03 6.96 1s3dA1 ASN 9 HD22 0.10 0.11 -0.03 -0.04 7.74 7.89 1s3dA1 PRO 10 HA -0.26 0.09 0.41 -0.51 4.44 4.17 1s3dA1 PRO 10 HB2 -0.06 0.05 -0.07 -0.04 2.28 2.16 1s3dA1 PRO 10 HB3 0.00 0.06 0.08 -0.04 2.02 2.13 1s3dA1 PRO 10 HG2 -0.07 0.07 0.03 -0.04 2.03 2.02 1s3dA1 PRO 10 HG3 -0.07 0.07 -0.01 -0.04 2.03 1.97 1s3dA1 PRO 10 HD2 -0.19 0.10 0.15 -0.04 3.68 3.70 1s3dA1 PRO 10 HD3 -0.32 0.25 -0.11 -0.04 3.65 3.42 1s3dA1 ALA 11 H -0.11 0.06 -0.50 -0.55 8.40 7.31 1s3dA1 ALA 11 HA -0.02 0.20 0.64 -0.75 4.34 4.41 1s3dA1 ALA 11 HB3 -0.03 0.02 0.07 -0.04 1.41 1.42 1s3dA1 CYS 12 H -0.03 0.42 -0.41 -0.55 8.50 7.94 1s3dA1 CYS 12 HA 0.01 0.14 0.86 -0.75 4.58 4.83 1s3dA1 CYS 12 HB2 0.02 0.00 -0.02 -0.04 2.97 2.93 1s3dA1 CYS 12 HB3 0.01 0.00 0.13 -0.04 2.97 3.07 1s3dA1 GLY 13 H 0.02 0.25 0.14 -0.55 8.43 8.30 1s3dA1 GLY 13 HA2 0.05 0.10 0.43 -0.51 4.01 4.07 1s3dA1 GLY 13 HA3 0.04 0.09 0.36 -0.51 4.01 3.98 1s3dA1 THR 14 H 0.04 0.15 -0.08 -0.55 8.28 7.83 1s3dA1 THR 14 HA 0.05 -0.02 0.52 -0.75 4.39 4.19 1s3dA1 THR 14 HB 0.04 0.08 0.08 -0.04 4.32 4.48 1s3dA1 THR 14 HG23 0.03 -0.01 0.11 -0.04 1.22 1.31 1s3dA1 SER 15 H 0.07 0.11 -0.29 -0.55 8.46 7.81 1s3dA1 SER 15 HA 0.13 0.12 0.54 -0.75 4.49 4.53 1s3dA1 SER 15 HB2 0.11 -0.03 0.10 -0.04 3.95 4.08 1s3dA1 SER 15 HB3 0.11 0.28 0.13 -0.04 3.93 4.41 1s3dA1 ARG 16 H 0.13 0.49 0.00 -0.55 8.46 8.53 1s3dA1 ARG 16 HA 0.20 0.04 0.48 -0.75 4.34 4.31 1s3dA1 ARG 16 HB2 0.09 -0.01 0.19 -0.04 1.90 2.13 1s3dA1 ARG 16 HB3 0.10 -0.02 0.03 -0.04 1.80 1.88 1s3dA1 ARG 16 HG2 0.20 -0.04 0.05 -0.04 1.67 1.84 1s3dA1 ARG 16 HG3 0.11 0.10 0.01 -0.04 1.67 1.85 1s3dA1 ARG 16 HD2 0.07 -0.03 0.02 -0.04 3.22 3.24 1s3dA1 ARG 16 HD3 0.05 0.23 0.06 -0.04 3.22 3.53 1s3dA1 ASN 17 H 0.10 0.69 -0.01 -0.55 8.53 8.75 1s3dA1 ASN 17 HA 0.21 0.02 0.41 -0.75 4.76 4.65 1s3dA1 ASN 17 HB2 0.09 0.10 0.21 -0.04 2.88 3.24 1s3dA1 ASN 17 HB3 0.17 -0.02 0.02 -0.04 2.79 2.91 1s3dA1 ASN 17 HD21 0.07 -0.14 0.06 -0.04 7.03 6.98 1s3dA1 ASN 17 HD22 0.08 0.03 0.02 -0.04 7.74 7.83 1s3dA1 THR 18 H 0.05 0.48 -0.21 -0.55 8.28 8.05 1s3dA1 THR 18 HA -0.07 0.01 0.37 -0.75 4.39 3.95 1s3dA1 THR 18 HB 0.03 0.07 0.21 -0.04 4.32 4.59 1s3dA1 THR 18 HG23 -0.02 -0.00 -0.07 -0.04 1.22 1.09 1s3dA1 LEU 19 H -0.00 0.59 -0.07 -0.55 8.37 8.34 1s3dA1 LEU 19 HA -0.09 0.03 0.43 -0.75 4.35 3.97 1s3dA1 LEU 19 HB2 -0.31 -0.02 0.09 -0.04 1.64 1.36 1s3dA1 LEU 19 HB3 -0.11 0.08 0.17 -0.04 1.64 1.74 1s3dA1 LEU 19 HG -0.10 0.01 -0.21 -0.04 1.64 1.29 1s3dA1 LEU 19 HD13 -0.14 -0.01 0.02 -0.04 0.93 0.76 1s3dA1 LEU 19 HD23 -0.45 -0.02 -0.05 -0.04 0.89 0.33 1s3dA1 GLU 20 H 0.04 0.56 -0.10 -0.55 8.60 8.55 1s3dA1 GLU 20 HA 0.04 0.04 0.60 -0.75 4.29 4.22 1s3dA1 GLU 20 HB2 0.35 0.04 0.08 -0.04 2.09 2.53 1s3dA1 GLU 20 HB3 0.29 -0.03 0.04 -0.04 1.99 2.26 1s3dA1 GLU 20 HG2 0.09 0.21 0.10 -0.04 2.34 2.70 1s3dA1 GLU 20 HG3 0.12 -0.06 0.01 -0.04 2.34 2.36 1s3dA1 MET 21 H -0.21 0.53 -0.19 -0.55 8.47 8.06 1s3dA1 MET 21 HA -0.57 0.01 0.53 -0.75 4.52 3.74 1s3dA1 MET 21 HB2 -0.35 0.09 0.12 -0.04 2.15 1.97 1s3dA1 MET 21 HB3 -0.31 0.00 -0.13 -0.04 2.03 1.55 1s3dA1 MET 21 HG2 -0.97 -0.00 -0.02 -0.04 2.63 1.59 1s3dA1 MET 21 HG3 -2.13 -0.02 -0.06 -0.04 2.56 0.31 1s3dA1 MET 21 HE3 -0.13 -0.03 -0.30 -0.04 2.10 1.59 1s3dA1 ILE 22 H -0.11 0.59 -0.08 -0.55 8.25 8.10 1s3dA1 ILE 22 HA -0.07 0.02 0.45 -0.75 4.18 3.83 1s3dA1 ILE 22 HB -0.06 0.14 0.19 -0.04 1.89 2.12 1s3dA1 ILE 22 HG12 -0.05 -0.03 -0.04 -0.04 1.49 1.33 1s3dA1 ILE 22 HG13 -0.07 0.18 0.04 -0.04 1.21 1.33 1s3dA1 ILE 22 HG23 -0.04 0.04 -0.12 -0.04 0.93 0.77 1s3dA1 ILE 22 HD13 -0.04 -0.04 -0.11 -0.04 0.88 0.65 1s3dA1 ARG 23 H -0.04 0.46 -0.14 -0.55 8.46 8.19 1s3dA1 ARG 23 HA -0.02 0.21 0.35 -0.75 4.34 4.12 1s3dA1 ARG 23 HB2 0.01 0.06 0.17 -0.04 1.90 2.10 1s3dA1 ARG 23 HB3 0.01 -0.07 -0.00 -0.04 1.80 1.69 1s3dA1 ARG 23 HG2 -0.02 -0.02 0.03 -0.04 1.67 1.61 1s3dA1 ARG 23 HG3 -0.03 0.11 0.11 -0.04 1.67 1.81 1s3dA1 ARG 23 HD2 -0.01 -0.03 -0.06 -0.04 3.22 3.08 1s3dA1 ARG 23 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 1s3dA1 ASN 24 H -0.02 0.44 -0.36 -0.55 8.53 8.04 1s3dA1 ASN 24 HA 0.04 0.01 0.40 -0.75 4.76 4.45 1s3dA1 ASN 24 HB2 0.16 0.05 0.11 -0.04 2.88 3.15 1s3dA1 ASN 24 HB3 -0.01 0.08 0.07 -0.04 2.79 2.89 1s3dA1 ASN 24 HD21 0.14 0.25 -0.14 -0.04 7.03 7.23 1s3dA1 ASN 24 HD22 0.14 -0.04 -0.06 -0.04 7.74 7.74 1s3dA1 SER 25 H -0.03 0.47 -0.55 -0.55 8.46 7.80 1s3dA1 SER 25 HA -0.01 0.18 0.67 -0.75 4.49 4.57 1s3dA1 SER 25 HB2 -0.02 0.15 -0.01 -0.04 3.95 4.03 1s3dA1 SER 25 HB3 -0.04 -0.03 0.00 -0.04 3.93 3.82 1s3dA1 GLY 26 H -0.01 0.47 -0.25 -0.55 8.43 8.10 1s3dA1 GLY 26 HA2 -0.00 -0.01 0.25 -0.51 4.01 3.74 1s3dA1 GLY 26 HA3 -0.00 0.10 0.59 -0.51 4.01 4.18 1s3dA1 THR 27 H -0.02 0.29 -0.04 -0.55 8.28 7.97 1s3dA1 THR 27 HA -0.01 0.29 1.11 -0.75 4.39 5.02 1s3dA1 THR 27 HB -0.01 -0.00 0.09 -0.04 4.32 4.36 1s3dA1 THR 27 HG23 -0.01 0.03 -0.23 -0.04 1.22 0.96 1s3dA1 GLU 28 H -0.01 0.15 0.09 -0.55 8.60 8.28 1s3dA1 GLU 28 HA -0.02 0.14 0.74 -0.75 4.29 4.39 1s3dA1 GLU 28 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.07 1s3dA1 GLU 28 HB3 -0.01 -0.04 0.14 -0.04 1.99 2.04 1s3dA1 GLU 28 HG2 -0.02 -0.08 -0.02 -0.04 2.34 2.19 1s3dA1 GLU 28 HG3 -0.02 0.22 -0.22 -0.04 2.34 2.27 1s3dA1 PRO 29 HA -0.03 0.12 0.55 -0.51 4.44 4.57 1s3dA1 PRO 29 HB2 -0.05 0.08 -0.18 -0.04 2.28 2.09 1s3dA1 PRO 29 HB3 -0.04 0.00 -0.12 -0.04 2.02 1.82 1s3dA1 PRO 29 HG2 -0.07 -0.04 -0.12 -0.04 2.03 1.76 1s3dA1 PRO 29 HG3 -0.07 0.01 -0.02 -0.04 2.03 1.91 1s3dA1 PRO 29 HD2 -0.04 0.02 0.18 -0.04 3.68 3.80 1s3dA1 PRO 29 HD3 -0.04 0.31 0.15 -0.04 3.65 4.03 1s3dA1 THR 30 H -0.04 0.59 0.38 -0.55 8.28 8.66 1s3dA1 THR 30 HA -0.04 0.05 0.73 -0.75 4.39 4.38 1s3dA1 THR 30 HB -0.06 -0.00 0.25 -0.04 4.32 4.46 1s3dA1 THR 30 HG23 -0.06 -0.02 -0.14 -0.04 1.22 0.96 1s3dA1 ILE 31 H -0.04 0.19 0.15 -0.55 8.25 7.99 1s3dA1 ILE 31 HA -0.05 0.20 0.91 -0.75 4.18 4.48 1s3dA1 ILE 31 HB -0.01 -0.02 0.15 -0.04 1.89 1.97 1s3dA1 ILE 31 HG12 -0.10 -0.00 -0.13 -0.04 1.49 1.22 1s3dA1 ILE 31 HG13 -0.05 0.18 -0.25 -0.04 1.21 1.05 1s3dA1 ILE 31 HG23 0.07 -0.03 -0.15 -0.04 0.93 0.78 1s3dA1 ILE 31 HD13 -0.06 -0.01 -0.03 -0.04 0.88 0.74 1s3dA1 ILE 32 H -0.10 0.77 0.36 -0.55 8.25 8.73 1s3dA1 ILE 32 HA -0.04 0.14 0.90 -0.75 4.18 4.43 1s3dA1 ILE 32 HB -0.52 -0.02 0.13 -0.04 1.89 1.45 1s3dA1 ILE 32 HG12 -0.12 0.04 -0.11 -0.04 1.49 1.25 1s3dA1 ILE 32 HG13 -0.27 -0.03 -0.26 -0.04 1.21 0.61 1s3dA1 ILE 32 HG23 0.06 -0.03 -0.18 -0.04 0.93 0.73 1s3dA1 ILE 32 HD13 -0.38 0.01 -0.10 -0.04 0.88 0.37 1s3dA1 LEU 33 H 0.02 0.24 0.07 -0.55 8.37 8.15 1s3dA1 LEU 33 HA 0.01 0.31 0.77 -0.75 4.35 4.69 1s3dA1 LEU 33 HB2 -0.02 0.00 0.24 -0.04 1.64 1.82 1s3dA1 LEU 33 HB3 -0.07 -0.04 0.15 -0.04 1.64 1.63 1s3dA1 LEU 33 HG 0.02 0.04 -0.01 -0.04 1.64 1.65 1s3dA1 LEU 33 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 1s3dA1 LEU 33 HD23 0.04 0.01 -0.05 -0.04 0.89 0.85 1s3dA1 TYR 34 H 0.18 0.37 0.12 -0.55 8.29 8.41 1s3dA1 TYR 34 HA 0.14 0.21 -0.13 -0.75 4.56 4.03 1s3dA1 TYR 34 HB2 0.13 0.04 0.01 -0.04 3.06 3.20 1s3dA1 TYR 34 HB3 0.33 -0.01 0.02 -0.04 2.98 3.28 1s3dA1 TYR 34 HD2 0.09 -0.02 -0.30 -0.04 7.15 6.88 1s3dA1 TYR 34 HE2 0.02 0.00 -0.23 -0.04 6.85 6.61 1s3dA1 LEU 35 H -0.58 0.05 -0.36 -0.55 8.37 6.93 1s3dA1 LEU 35 HA -0.14 0.10 0.39 -0.75 4.35 3.95 1s3dA1 LEU 35 HB2 -0.24 -0.05 -0.01 -0.04 1.64 1.30 1s3dA1 LEU 35 HB3 -0.14 0.02 -0.03 -0.04 1.64 1.45 1s3dA1 LEU 35 HG -0.87 -0.02 -0.04 -0.04 1.64 0.67 1s3dA1 LEU 35 HD13 -0.17 -0.01 -0.00 -0.04 0.93 0.70 1s3dA1 LEU 35 HD23 -0.09 0.03 -0.14 -0.04 0.89 0.65 1s3dA1 GLU 36 H -0.08 0.19 -0.24 -0.55 8.60 7.92 1s3dA1 GLU 36 HA -0.02 0.14 0.76 -0.75 4.29 4.42 1s3dA1 GLU 36 HB2 -0.02 0.00 0.09 -0.04 2.09 2.12 1s3dA1 GLU 36 HB3 -0.01 0.00 0.04 -0.04 1.99 1.97 1s3dA1 GLU 36 HG2 -0.03 0.03 -0.03 -0.04 2.34 2.26 1s3dA1 GLU 36 HG3 -0.07 -0.12 -0.07 -0.04 2.34 2.04 1s3dA1 ASN 37 H 0.03 0.36 -0.09 -0.55 8.53 8.28 1s3dA1 ASN 37 HA 0.04 0.19 0.82 -0.75 4.76 5.06 1s3dA1 ASN 37 HB2 0.04 -0.10 0.05 -0.04 2.88 2.84 1s3dA1 ASN 37 HB3 0.05 -0.00 0.08 -0.04 2.79 2.87 1s3dA1 ASN 37 HD21 0.00 -0.00 -0.05 -0.04 7.03 6.93 1s3dA1 ASN 37 HD22 0.01 -0.07 0.01 -0.04 7.74 7.65 1s3dA1 PRO 38 HA 0.21 -0.00 0.51 -0.51 4.44 4.65 1s3dA1 PRO 38 HB2 0.07 0.10 -0.02 -0.04 2.28 2.38 1s3dA1 PRO 38 HB3 0.12 0.05 0.13 -0.04 2.02 2.27 1s3dA1 PRO 38 HG2 0.04 -0.05 -0.03 -0.04 2.03 1.95 1s3dA1 PRO 38 HG3 0.05 0.10 0.02 -0.04 2.03 2.15 1s3dA1 PRO 38 HD2 0.04 0.12 -0.11 -0.04 3.68 3.68 1s3dA1 PRO 38 HD3 0.05 0.17 -0.41 -0.04 3.65 3.42 1s3dA1 PRO 39 HA 0.13 0.02 0.45 -0.51 4.44 4.52 1s3dA1 PRO 39 HB2 -0.02 -0.02 -0.09 -0.04 2.28 2.11 1s3dA1 PRO 39 HB3 -0.03 0.02 0.02 -0.04 2.02 1.99 1s3dA1 PRO 39 HG2 -0.04 0.03 0.00 -0.04 2.03 1.98 1s3dA1 PRO 39 HG3 -0.23 0.04 0.01 -0.04 2.03 1.81 1s3dA1 PRO 39 HD2 0.06 0.15 0.20 -0.04 3.68 4.05 1s3dA1 PRO 39 HD3 0.06 0.10 0.15 -0.04 3.65 3.92 1s3dA1 SER 40 H 0.05 0.07 0.13 -0.55 8.46 8.16 1s3dA1 SER 40 HA 0.02 0.24 0.61 -0.75 4.49 4.61 1s3dA1 SER 40 HB2 0.01 -0.04 0.15 -0.04 3.95 4.03 1s3dA1 SER 40 HB3 0.02 0.15 0.14 -0.04 3.93 4.20 1s3dA1 ARG 41 H 0.00 0.20 0.12 -0.55 8.46 8.23 1s3dA1 ARG 41 HA -0.01 0.16 0.35 -0.75 4.34 4.09 1s3dA1 ARG 41 HB2 -0.01 0.09 0.12 -0.04 1.90 2.05 1s3dA1 ARG 41 HB3 -0.01 -0.04 0.10 -0.04 1.80 1.81 1s3dA1 ARG 41 HG2 -0.01 -0.03 -0.15 -0.04 1.67 1.45 1s3dA1 ARG 41 HG3 -0.01 0.03 -0.02 -0.04 1.67 1.63 1s3dA1 ARG 41 HD2 -0.02 0.04 -0.01 -0.04 3.22 3.19 1s3dA1 ARG 41 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.12 1s3dA1 ASP 42 H 0.00 0.11 -0.10 -0.55 8.40 7.86 1s3dA1 ASP 42 HA -0.00 0.09 0.37 -0.75 4.63 4.33 1s3dA1 ASP 42 HB2 0.01 -0.04 0.05 -0.04 2.71 2.69 1s3dA1 ASP 42 HB3 0.00 0.08 -0.04 -0.04 2.70 2.70 1s3dA1 GLU 43 H 0.01 0.03 -0.45 -0.55 8.60 7.64 1s3dA1 GLU 43 HA 0.01 0.09 0.31 -0.75 4.29 3.95 1s3dA1 GLU 43 HB2 0.04 0.00 0.05 -0.04 2.09 2.14 1s3dA1 GLU 43 HB3 0.03 0.00 0.06 -0.04 1.99 2.03 1s3dA1 GLU 43 HG2 0.11 0.03 -0.02 -0.04 2.34 2.42 1s3dA1 GLU 43 HG3 0.03 0.03 -0.14 -0.04 2.34 2.21 1s3dA1 LEU 44 H -0.02 0.59 -0.22 -0.55 8.37 8.18 1s3dA1 LEU 44 HA -0.09 0.04 0.39 -0.75 4.35 3.93 1s3dA1 LEU 44 HB2 -0.05 0.09 -0.02 -0.04 1.64 1.62 1s3dA1 LEU 44 HB3 -0.03 0.03 0.07 -0.04 1.64 1.67 1s3dA1 LEU 44 HG -0.04 -0.06 -0.20 -0.04 1.64 1.30 1s3dA1 LEU 44 HD13 -0.11 -0.00 -0.01 -0.04 0.93 0.77 1s3dA1 LEU 44 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.76 1s3dA1 VAL 45 H -0.02 0.62 -0.13 -0.55 8.24 8.16 1s3dA1 VAL 45 HA -0.02 -0.01 0.38 -0.75 4.13 3.73 1s3dA1 VAL 45 HB -0.01 0.11 0.12 -0.04 2.12 2.30 1s3dA1 VAL 45 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.79 1s3dA1 VAL 45 HG23 -0.01 0.02 0.01 -0.04 0.95 0.93 1s3dA1 LYS 46 H -0.01 0.45 -0.32 -0.55 8.42 7.99 1s3dA1 LYS 46 HA -0.01 0.01 0.42 -0.75 4.32 3.99 1s3dA1 LYS 46 HB2 -0.00 -0.01 0.08 -0.04 1.87 1.90 1s3dA1 LYS 46 HB3 -0.00 0.11 0.15 -0.04 1.79 2.01 1s3dA1 LYS 46 HG2 0.00 0.03 -0.21 -0.04 1.46 1.24 1s3dA1 LYS 46 HG3 0.00 -0.03 0.02 -0.04 1.46 1.41 1s3dA1 LYS 46 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1s3dA1 LYS 46 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 1s3dA1 LYS 46 HE2 0.01 0.02 -0.08 -0.04 2.99 2.90 1s3dA1 LYS 46 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1s3dA1 LEU 47 H -0.04 0.55 -0.13 -0.55 8.37 8.21 1s3dA1 LEU 47 HA -0.02 0.02 0.30 -0.75 4.35 3.89 1s3dA1 LEU 47 HB2 -0.11 0.10 0.15 -0.04 1.64 1.74 1s3dA1 LEU 47 HB3 -0.11 -0.04 -0.04 -0.04 1.64 1.41 1s3dA1 LEU 47 HG -0.05 0.17 0.03 -0.04 1.64 1.75 1s3dA1 LEU 47 HD13 -0.39 -0.03 -0.10 -0.04 0.93 0.37 1s3dA1 LEU 47 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 1s3dA1 ILE 48 H -0.04 0.53 -0.21 -0.55 8.25 7.98 1s3dA1 ILE 48 HA -0.03 0.01 0.27 -0.75 4.18 3.68 1s3dA1 ILE 48 HB -0.02 0.07 0.10 -0.04 1.89 2.00 1s3dA1 ILE 48 HG12 -0.04 -0.00 -0.07 -0.04 1.49 1.34 1s3dA1 ILE 48 HG13 -0.05 0.10 0.01 -0.04 1.21 1.23 1s3dA1 ILE 48 HG23 -0.01 -0.02 -0.21 -0.04 0.93 0.65 1s3dA1 ILE 48 HD13 -0.02 -0.05 -0.09 -0.04 0.88 0.68 1s3dA1 ALA 49 H -0.02 0.45 -0.22 -0.55 8.40 8.07 1s3dA1 ALA 49 HA -0.01 -0.02 0.41 -0.75 4.34 3.97 1s3dA1 ALA 49 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1s3dA1 ASP 50 H -0.01 0.57 -0.16 -0.55 8.40 8.25 1s3dA1 ASP 50 HA -0.00 0.03 0.36 -0.75 4.63 4.26 1s3dA1 ASP 50 HB2 -0.00 0.06 0.09 -0.04 2.71 2.82 1s3dA1 ASP 50 HB3 -0.00 -0.07 0.06 -0.04 2.70 2.65 1s3dA1 MET 51 H -0.02 0.42 -0.26 -0.55 8.47 8.07 1s3dA1 MET 51 HA -0.01 0.37 0.58 -0.75 4.52 4.70 1s3dA1 MET 51 HB2 -0.02 0.02 0.01 -0.04 2.15 2.12 1s3dA1 MET 51 HB3 -0.02 -0.13 0.02 -0.04 2.03 1.86 1s3dA1 MET 51 HG2 -0.02 -0.04 -0.43 -0.04 2.63 2.10 1s3dA1 MET 51 HG3 -0.03 0.29 -0.11 -0.04 2.56 2.67 1s3dA1 MET 51 HE3 -0.07 -0.01 -0.26 -0.04 2.10 1.72 1s3dA1 GLY 52 H -0.01 0.35 -0.42 -0.55 8.43 7.81 1s3dA1 GLY 52 HA2 -0.00 0.03 0.29 -0.51 4.01 3.81 1s3dA1 GLY 52 HA3 -0.00 0.02 0.31 -0.51 4.01 3.83 1s3dA1 ILE 53 H -0.01 0.19 -0.20 -0.55 8.25 7.68 1s3dA1 ILE 53 HA -0.00 0.16 0.89 -0.75 4.18 4.47 1s3dA1 ILE 53 HB -0.01 -0.11 0.06 -0.04 1.89 1.79 1s3dA1 ILE 53 HG12 -0.02 -0.01 -0.13 -0.04 1.49 1.28 1s3dA1 ILE 53 HG13 -0.01 0.06 -0.35 -0.04 1.21 0.87 1s3dA1 ILE 53 HG23 -0.01 0.07 -0.13 -0.04 0.93 0.82 1s3dA1 ILE 53 HD13 -0.02 -0.02 -0.21 -0.04 0.88 0.59 1s3dA1 SER 54 H 0.00 0.10 0.11 -0.55 8.46 8.13 1s3dA1 SER 54 HA 0.01 0.17 0.65 -0.75 4.49 4.55 1s3dA1 SER 54 HB2 0.02 -0.06 0.14 -0.04 3.95 4.01 1s3dA1 SER 54 HB3 0.01 0.12 0.12 -0.04 3.93 4.14 1s3dA1 VAL 55 H 0.01 0.13 0.14 -0.55 8.24 7.97 1s3dA1 VAL 55 HA 0.00 0.16 0.40 -0.75 4.13 3.94 1s3dA1 VAL 55 HB 0.03 -0.10 0.16 -0.04 2.12 2.17 1s3dA1 VAL 55 HG13 0.03 0.05 -0.13 -0.04 0.97 0.88 1s3dA1 VAL 55 HG23 0.01 0.01 0.04 -0.04 0.95 0.97 1s3dA1 ARG 56 H 0.03 0.05 -0.10 -0.55 8.46 7.89 1s3dA1 ARG 56 HA 0.05 0.11 0.37 -0.75 4.34 4.11 1s3dA1 ARG 56 HB2 0.06 0.00 0.06 -0.04 1.90 1.98 1s3dA1 ARG 56 HB3 0.04 -0.06 0.03 -0.04 1.80 1.77 1s3dA1 ARG 56 HG2 0.06 0.03 -0.27 -0.04 1.67 1.45 1s3dA1 ARG 56 HG3 0.09 0.04 0.02 -0.04 1.67 1.78 1s3dA1 ARG 56 HD2 0.06 -0.05 -0.03 -0.04 3.22 3.15 1s3dA1 ARG 56 HD3 0.07 0.05 -0.04 -0.04 3.22 3.26 1s3dA1 ALA 57 H 0.02 -0.00 -0.42 -0.55 8.40 7.45 1s3dA1 ALA 57 HA 0.01 0.09 0.43 -0.75 4.34 4.11 1s3dA1 ALA 57 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 1s3dA1 LEU 58 H 0.00 0.36 -0.54 -0.55 8.37 7.65 1s3dA1 LEU 58 HA -0.03 0.08 0.59 -0.75 4.35 4.23 1s3dA1 LEU 58 HB2 -0.03 -0.01 -0.00 -0.04 1.64 1.55 1s3dA1 LEU 58 HB3 -0.02 0.10 0.04 -0.04 1.64 1.73 1s3dA1 LEU 58 HG -0.06 -0.08 0.06 -0.04 1.64 1.52 1s3dA1 LEU 58 HD13 -0.09 0.01 -0.01 -0.04 0.93 0.81 1s3dA1 LEU 58 HD23 -0.08 -0.01 -0.05 -0.04 0.89 0.70 1s3dA1 LEU 59 H 0.03 0.42 -0.22 -0.55 8.37 8.05 1s3dA1 LEU 59 HA 0.03 0.21 0.40 -0.75 4.35 4.23 1s3dA1 LEU 59 HB2 0.14 0.06 0.08 -0.04 1.64 1.88 1s3dA1 LEU 59 HB3 0.23 -0.02 -0.11 -0.04 1.64 1.69 1s3dA1 LEU 59 HG 0.06 0.01 0.03 -0.04 1.64 1.70 1s3dA1 LEU 59 HD13 0.08 -0.03 -0.03 -0.04 0.93 0.91 1s3dA1 LEU 59 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.82 1s3dA1 ALA 60 H -0.01 0.74 0.27 -0.55 8.40 8.85 1s3dA1 ALA 60 HA -0.10 0.02 0.67 -0.75 4.34 4.17 1s3dA1 ALA 60 HB3 -0.03 0.01 -0.04 -0.04 1.41 1.31 1s3dA1 LYS 61 H -0.25 0.14 0.14 -0.55 8.42 7.90 1s3dA1 LYS 61 HA -1.33 0.09 0.54 -0.75 4.32 2.87 1s3dA1 LYS 61 HB2 -0.25 0.00 0.03 -0.04 1.87 1.61 1s3dA1 LYS 61 HB3 -0.43 -0.07 0.09 -0.04 1.79 1.33 1s3dA1 LYS 61 HG2 -0.76 0.02 -0.10 -0.04 1.46 0.58 1s3dA1 LYS 61 HG3 -0.30 0.13 0.01 -0.04 1.46 1.26 1s3dA1 LYS 61 HD2 -0.11 -0.01 0.00 -0.04 1.69 1.53 1s3dA1 LYS 61 HD3 -0.12 -0.05 -0.01 -0.04 1.68 1.47 1s3dA1 LYS 61 HE2 0.04 0.02 -0.04 -0.04 2.99 2.97 1s3dA1 LYS 61 HE3 -0.03 0.06 -0.01 -0.04 2.99 2.97 1s3dA1 ASN 62 H -0.22 0.13 0.10 -0.55 8.53 7.99 1s3dA1 ASN 62 HA -0.04 -0.01 0.29 -0.75 4.76 4.25 1s3dA1 ASN 62 HB2 -0.08 0.00 -0.39 -0.04 2.88 2.36 1s3dA1 ASN 62 HB3 -0.04 0.00 0.16 -0.04 2.79 2.86 1s3dA1 ASN 62 HD21 -0.03 0.00 -0.02 -0.04 7.03 6.94 1s3dA1 ASN 62 HD22 -0.03 0.01 0.00 -0.04 7.74 7.68 1s3dA1 VAL 63 H -0.05 0.08 -0.45 -0.55 8.24 7.27 1s3dA1 VAL 63 HA -0.00 0.18 0.75 -0.75 4.13 4.30 1s3dA1 VAL 63 HB 0.01 -0.08 0.01 -0.04 2.12 2.03 1s3dA1 VAL 63 HG13 -0.01 0.10 -0.21 -0.04 0.97 0.81 1s3dA1 VAL 63 HG23 0.02 0.01 -0.25 -0.04 0.95 0.69 1s3dA1 GLU 64 H 0.00 0.20 0.09 -0.55 8.60 8.35 1s3dA1 GLU 64 HA -0.00 0.04 0.23 -0.75 4.29 3.81 1s3dA1 GLU 64 HB2 -0.00 0.03 0.13 -0.04 2.09 2.21 1s3dA1 GLU 64 HB3 -0.00 0.06 0.13 -0.04 1.99 2.13 1s3dA1 GLU 64 HG2 -0.02 0.01 -0.18 -0.04 2.34 2.11 1s3dA1 GLU 64 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.28 1s3dA1 PRO 65 HA -0.17 0.06 0.52 -0.51 4.44 4.34 1s3dA1 PRO 65 HB2 -0.26 0.10 -0.10 -0.04 2.28 1.98 1s3dA1 PRO 65 HB3 -0.39 0.08 0.06 -0.04 2.02 1.73 1s3dA1 PRO 65 HG2 0.00 0.08 -0.07 -0.04 2.03 1.99 1s3dA1 PRO 65 HG3 0.02 0.08 0.02 -0.04 2.03 2.11 1s3dA1 PRO 65 HD2 0.01 0.00 -0.13 -0.04 3.68 3.52 1s3dA1 PRO 65 HD3 -0.00 0.14 0.08 -0.04 3.65 3.82 1s3dA1 TYR 66 H 0.05 0.22 -0.35 -0.55 8.29 7.66 1s3dA1 TYR 66 HA -0.20 0.06 0.42 -0.75 4.56 4.09 1s3dA1 TYR 66 HB2 -0.08 0.18 0.08 -0.04 3.06 3.20 1s3dA1 TYR 66 HB3 -0.07 -0.04 0.09 -0.04 2.98 2.92 1s3dA1 TYR 66 HD2 -0.07 0.03 -0.19 -0.04 7.15 6.88 1s3dA1 TYR 66 HE2 -0.04 0.04 -0.13 -0.04 6.85 6.69 1s3dA1 GLU 67 H 0.06 0.44 -0.18 -0.55 8.60 8.37 1s3dA1 GLU 67 HA 0.04 0.01 0.41 -0.75 4.29 4.00 1s3dA1 GLU 67 HB2 -0.00 0.00 0.12 -0.04 2.09 2.17 1s3dA1 GLU 67 HB3 0.01 -0.00 0.01 -0.04 1.99 1.96 1s3dA1 GLU 67 HG2 0.07 0.00 -0.05 -0.04 2.34 2.32 1s3dA1 GLU 67 HG3 0.02 0.00 -0.11 -0.04 2.34 2.21 1s3dA1 GLN 68 H -0.07 0.59 0.07 -0.55 8.47 8.51 1s3dA1 GLN 68 HA -0.05 0.05 0.29 -0.75 4.36 3.89 1s3dA1 GLN 68 HB2 -0.09 0.01 0.08 -0.04 2.15 2.10 1s3dA1 GLN 68 HB3 -0.06 -0.01 0.04 -0.04 2.02 1.95 1s3dA1 GLN 68 HG2 -0.03 -0.01 0.01 -0.04 2.40 2.33 1s3dA1 GLN 68 HG3 -0.03 0.03 0.08 -0.04 2.39 2.43 1s3dA1 GLN 68 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1s3dA1 GLN 68 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 1s3dA1 LEU 69 H -0.23 0.54 -0.20 -0.55 8.37 7.94 1s3dA1 LEU 69 HA -0.17 0.14 0.74 -0.75 4.35 4.30 1s3dA1 LEU 69 HB2 -0.57 0.14 0.06 -0.04 1.64 1.24 1s3dA1 LEU 69 HB3 -0.73 -0.06 0.09 -0.04 1.64 0.90 1s3dA1 LEU 69 HG -0.35 -0.08 0.01 -0.04 1.64 1.18 1s3dA1 LEU 69 HD13 -0.89 -0.01 -0.05 -0.04 0.93 -0.06 1s3dA1 LEU 69 HD23 -0.19 0.00 -0.02 -0.04 0.89 0.64 1s3dA1 GLY 70 H -0.18 0.30 -0.51 -0.55 8.43 7.50 1s3dA1 GLY 70 HA2 -0.10 0.04 0.33 -0.51 4.01 3.77 1s3dA1 GLY 70 HA3 -0.02 0.04 0.25 -0.51 4.01 3.77 1s3dA1 LEU 71 H -0.53 0.44 -0.01 -0.55 8.37 7.72 1s3dA1 LEU 71 HA -0.59 0.11 0.16 -0.75 4.35 3.28 1s3dA1 LEU 71 HB2 -1.23 -0.01 0.05 -0.04 1.64 0.40 1s3dA1 LEU 71 HB3 -0.60 -0.02 0.04 -0.04 1.64 1.02 1s3dA1 LEU 71 HG -0.67 0.04 -0.08 -0.04 1.64 0.89 1s3dA1 LEU 71 HD13 -0.38 -0.02 -0.10 -0.04 0.93 0.39 1s3dA1 LEU 71 HD23 -1.35 0.02 -0.15 -0.04 0.89 -0.63 1s3dA1 ALA 72 H -0.41 0.07 -0.33 -0.55 8.40 7.19 1s3dA1 ALA 72 HA -0.00 0.07 0.46 -0.75 4.34 4.11 1s3dA1 ALA 72 HB3 0.07 -0.02 0.01 -0.04 1.41 1.43 1s3dA1 GLU 73 H 0.03 0.41 -0.24 -0.55 8.60 8.26 1s3dA1 GLU 73 HA 0.03 0.02 0.48 -0.75 4.29 4.07 1s3dA1 GLU 73 HB2 0.11 0.19 0.11 -0.04 2.09 2.45 1s3dA1 GLU 73 HB3 -0.00 -0.05 -0.05 -0.04 1.99 1.85 1s3dA1 GLU 73 HG2 0.01 -0.04 -0.02 -0.04 2.34 2.25 1s3dA1 GLU 73 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 1s3dA1 ASP 74 H 0.02 0.12 0.11 -0.55 8.40 8.10 1s3dA1 ASP 74 HA 0.08 0.14 0.58 -0.75 4.63 4.68 1s3dA1 ASP 74 HB2 0.03 0.05 0.15 -0.04 2.71 2.89 1s3dA1 ASP 74 HB3 0.00 -0.01 0.26 -0.04 2.70 2.91 1s3dA1 LYS 75 H -0.07 0.51 0.06 -0.55 8.42 8.36 1s3dA1 LYS 75 HA -0.21 0.14 0.71 -0.75 4.32 4.20 1s3dA1 LYS 75 HB2 -0.74 0.00 -0.09 -0.04 1.87 1.00 1s3dA1 LYS 75 HB3 -0.49 0.00 0.12 -0.04 1.79 1.37 1s3dA1 LYS 75 HG2 -0.15 0.02 -0.09 -0.04 1.46 1.20 1s3dA1 LYS 75 HG3 -0.13 -0.10 -0.51 -0.04 1.46 0.67 1s3dA1 LYS 75 HD2 -0.13 0.00 -0.07 -0.04 1.69 1.45 1s3dA1 LYS 75 HD3 -0.14 0.00 -0.03 -0.04 1.68 1.46 1s3dA1 LYS 75 HE2 -0.06 0.00 -0.06 -0.04 2.99 2.83 1s3dA1 LYS 75 HE3 -0.05 -0.04 -0.07 -0.04 2.99 2.79 1s3dA1 PHE 76 H 0.04 0.20 0.04 -0.55 8.34 8.07 1s3dA1 PHE 76 HA 0.05 0.15 0.97 -0.75 4.62 5.03 1s3dA1 PHE 76 HB2 0.05 0.03 0.05 -0.04 3.15 3.23 1s3dA1 PHE 76 HB3 0.11 -0.04 -0.04 -0.04 3.06 3.05 1s3dA1 PHE 76 HD2 0.11 0.02 0.01 -0.04 7.28 7.38 1s3dA1 PHE 76 HE2 0.02 0.11 -0.04 -0.04 7.38 7.43 1s3dA1 PHE 76 HZ -0.08 0.17 -0.08 -0.04 7.32 7.29 1s3dA1 THR 77 H 0.11 0.14 0.15 -0.55 8.28 8.13 1s3dA1 THR 77 HA 0.06 0.20 0.63 -0.75 4.39 4.53 1s3dA1 THR 77 HB 0.03 -0.04 0.20 -0.04 4.32 4.46 1s3dA1 THR 77 HG23 0.02 0.06 0.05 -0.04 1.22 1.30 1s3dA1 ASP 78 H 0.04 0.21 0.18 -0.55 8.40 8.28 1s3dA1 ASP 78 HA 0.05 0.11 0.44 -0.75 4.63 4.48 1s3dA1 ASP 78 HB2 0.02 0.00 0.16 -0.04 2.71 2.85 1s3dA1 ASP 78 HB3 0.02 0.05 0.01 -0.04 2.70 2.74 1s3dA1 ASP 79 H 0.02 0.11 -0.13 -0.55 8.40 7.86 1s3dA1 ASP 79 HA -0.00 0.11 0.48 -0.75 4.63 4.47 1s3dA1 ASP 79 HB2 -0.00 -0.02 0.06 -0.04 2.71 2.71 1s3dA1 ASP 79 HB3 -0.02 0.07 -0.01 -0.04 2.70 2.70 1s3dA1 GLN 80 H 0.03 0.05 -0.30 -0.55 8.47 7.70 1s3dA1 GLN 80 HA -0.15 0.06 0.43 -0.75 4.36 3.96 1s3dA1 GLN 80 HB2 0.18 0.03 0.13 -0.04 2.15 2.45 1s3dA1 GLN 80 HB3 0.16 0.09 0.02 -0.04 2.02 2.25 1s3dA1 GLN 80 HG2 -0.03 0.07 0.05 -0.04 2.40 2.45 1s3dA1 GLN 80 HG3 0.02 -0.11 0.04 -0.04 2.39 2.30 1s3dA1 GLN 80 HE21 0.03 0.07 0.05 -0.04 6.97 7.08 1s3dA1 GLN 80 HE22 0.02 0.01 0.03 -0.04 7.69 7.71 1s3dA1 LEU 81 H 0.09 0.42 -0.26 -0.55 8.37 8.07 1s3dA1 LEU 81 HA 0.21 0.05 0.31 -0.75 4.35 4.16 1s3dA1 LEU 81 HB2 0.07 0.04 0.08 -0.04 1.64 1.79 1s3dA1 LEU 81 HB3 0.06 0.03 -0.09 -0.04 1.64 1.60 1s3dA1 LEU 81 HG 0.16 0.09 -0.12 -0.04 1.64 1.73 1s3dA1 LEU 81 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.85 1s3dA1 LEU 81 HD23 -0.06 0.01 -0.08 -0.04 0.89 0.73 1s3dA1 ILE 82 H 0.02 0.57 -0.06 -0.55 8.25 8.23 1s3dA1 ILE 82 HA 0.02 0.06 0.41 -0.75 4.18 3.91 1s3dA1 ILE 82 HB -0.01 0.03 0.15 -0.04 1.89 2.02 1s3dA1 ILE 82 HG12 -0.00 0.02 -0.03 -0.04 1.49 1.44 1s3dA1 ILE 82 HG13 0.01 0.10 0.05 -0.04 1.21 1.33 1s3dA1 ILE 82 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 1s3dA1 ILE 82 HD13 -0.00 -0.04 -0.08 -0.04 0.88 0.72 1s3dA1 ASP 83 H -0.06 0.55 -0.23 -0.55 8.40 8.11 1s3dA1 ASP 83 HA -0.04 -0.02 0.41 -0.75 4.63 4.23 1s3dA1 ASP 83 HB2 -0.20 0.12 0.15 -0.04 2.71 2.73 1s3dA1 ASP 83 HB3 -0.15 -0.03 0.02 -0.04 2.70 2.51 1s3dA1 PHE 84 H -0.04 0.51 -0.17 -0.55 8.34 8.09 1s3dA1 PHE 84 HA 0.15 0.01 0.52 -0.75 4.62 4.55 1s3dA1 PHE 84 HB2 -0.04 0.09 0.11 -0.04 3.15 3.27 1s3dA1 PHE 84 HB3 -0.01 -0.04 -0.08 -0.04 3.06 2.89 1s3dA1 PHE 84 HD2 -0.04 -0.04 -0.11 -0.04 7.28 7.05 1s3dA1 PHE 84 HE2 -0.02 -0.03 -0.06 -0.04 7.38 7.23 1s3dA1 PHE 84 HZ 0.08 -0.00 -0.02 -0.04 7.32 7.33 1s3dA1 MET 85 H 0.13 0.55 -0.20 -0.55 8.47 8.41 1s3dA1 MET 85 HA 0.12 0.05 0.27 -0.75 4.52 4.21 1s3dA1 MET 85 HB2 0.04 0.10 0.08 -0.04 2.15 2.33 1s3dA1 MET 85 HB3 0.03 0.00 -0.11 -0.04 2.03 1.91 1s3dA1 MET 85 HG2 0.06 0.00 -0.23 -0.04 2.63 2.42 1s3dA1 MET 85 HG3 0.07 0.16 -0.06 -0.04 2.56 2.69 1s3dA1 MET 85 HE3 0.02 -0.02 -0.19 -0.04 2.10 1.87 1s3dA1 LEU 86 H 0.04 0.46 -0.21 -0.55 8.37 8.12 1s3dA1 LEU 86 HA 0.02 0.08 0.37 -0.75 4.35 4.07 1s3dA1 LEU 86 HB2 -0.01 0.07 0.10 -0.04 1.64 1.76 1s3dA1 LEU 86 HB3 -0.01 -0.05 -0.03 -0.04 1.64 1.51 1s3dA1 LEU 86 HG 0.00 0.12 -0.02 -0.04 1.64 1.70 1s3dA1 LEU 86 HD13 -0.01 -0.07 -0.06 -0.04 0.93 0.75 1s3dA1 LEU 86 HD23 0.00 -0.03 -0.18 -0.04 0.89 0.64 1s3dA1 GLN 87 H 0.03 0.41 -0.31 -0.55 8.47 8.06 1s3dA1 GLN 87 HA -0.13 0.06 0.54 -0.75 4.36 4.07 1s3dA1 GLN 87 HB2 -0.06 0.06 0.08 -0.04 2.15 2.20 1s3dA1 GLN 87 HB3 -0.35 -0.08 0.07 -0.04 2.02 1.62 1s3dA1 GLN 87 HG2 -0.04 0.18 0.05 -0.04 2.40 2.55 1s3dA1 GLN 87 HG3 -0.03 -0.08 -0.01 -0.04 2.39 2.22 1s3dA1 GLN 87 HE21 -0.05 -0.03 0.02 -0.04 6.97 6.86 1s3dA1 GLN 87 HE22 -0.11 -0.00 0.05 -0.04 7.69 7.59 1s3dA1 HIS 88 H 0.08 0.38 -0.47 -0.55 8.41 7.86 1s3dA1 HIS 88 HA 0.05 0.13 0.79 -0.75 4.63 4.84 1s3dA1 HIS 88 HB2 0.06 0.01 0.16 -0.04 3.26 3.45 1s3dA1 HIS 88 HB3 0.03 -0.15 0.11 -0.04 3.20 3.16 1s3dA1 HIS 88 HD2 0.23 0.13 0.02 -0.04 6.97 7.31 1s3dA1 HIS 88 HE1 0.05 -0.03 -0.03 -0.04 7.75 7.69 1s3dA1 PRO 89 HA 0.13 0.21 0.41 -0.51 4.44 4.68 1s3dA1 PRO 89 HB2 0.10 -0.08 0.02 -0.04 2.28 2.28 1s3dA1 PRO 89 HB3 0.18 0.06 0.09 -0.04 2.02 2.31 1s3dA1 PRO 89 HG2 0.04 0.15 0.06 -0.04 2.03 2.23 1s3dA1 PRO 89 HG3 0.05 0.13 0.04 -0.04 2.03 2.21 1s3dA1 PRO 89 HD2 0.04 0.03 0.09 -0.04 3.68 3.80 1s3dA1 PRO 89 HD3 -0.00 0.21 -0.47 -0.04 3.65 3.35 1s3dA1 ILE 90 H 0.11 0.10 -0.36 -0.55 8.25 7.54 1s3dA1 ILE 90 HA 0.17 0.08 0.46 -0.75 4.18 4.13 1s3dA1 ILE 90 HB 0.05 0.01 0.07 -0.04 1.89 1.98 1s3dA1 ILE 90 HG12 0.05 0.01 -0.02 -0.04 1.49 1.48 1s3dA1 ILE 90 HG13 0.05 0.02 0.07 -0.04 1.21 1.30 1s3dA1 ILE 90 HG23 0.07 -0.01 -0.11 -0.04 0.93 0.84 1s3dA1 ILE 90 HD13 0.01 -0.02 0.02 -0.04 0.88 0.85 1s3dA1 LEU 91 H 0.12 0.62 -0.23 -0.55 8.37 8.34 1s3dA1 LEU 91 HA 0.06 0.03 0.51 -0.75 4.35 4.20 1s3dA1 LEU 91 HB2 0.10 0.19 0.00 -0.04 1.64 1.90 1s3dA1 LEU 91 HB3 0.07 -0.09 -0.02 -0.04 1.64 1.57 1s3dA1 LEU 91 HG 0.07 -0.04 -0.03 -0.04 1.64 1.60 1s3dA1 LEU 91 HD13 0.03 0.04 -0.24 -0.04 0.93 0.72 1s3dA1 LEU 91 HD23 0.07 -0.03 -0.10 -0.04 0.89 0.80 1s3dA1 ILE 92 H 0.10 0.52 -0.32 -0.55 8.25 8.00 1s3dA1 ILE 92 HA -0.05 0.05 0.57 -0.75 4.18 3.99 1s3dA1 ILE 92 HB -0.16 0.07 0.15 -0.04 1.89 1.91 1s3dA1 ILE 92 HG12 -0.04 -0.07 -0.05 -0.04 1.49 1.29 1s3dA1 ILE 92 HG13 0.05 -0.01 0.03 -0.04 1.21 1.24 1s3dA1 ILE 92 HG23 -0.29 0.02 -0.06 -0.04 0.93 0.56 1s3dA1 ILE 92 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.82 1s3dA1 ASN 93 H -0.07 0.68 0.30 -0.55 8.53 8.89 1s3dA1 ASN 93 HA -0.04 0.01 0.41 -0.75 4.76 4.39 1s3dA1 ASN 93 HB2 -0.05 0.24 -0.18 -0.04 2.88 2.86 1s3dA1 ASN 93 HB3 -0.05 -0.04 -0.08 -0.04 2.79 2.58 1s3dA1 ASN 93 HD21 -0.04 -0.10 0.01 -0.04 7.03 6.85 1s3dA1 ASN 93 HD22 -0.04 0.17 -0.10 -0.04 7.74 7.72 1s3dA1 ARG 94 H -0.03 0.16 0.14 -0.55 8.46 8.18 1s3dA1 ARG 94 HA -0.10 0.15 0.85 -0.75 4.34 4.49 1s3dA1 ARG 94 HB2 0.11 -0.06 0.03 -0.04 1.90 1.94 1s3dA1 ARG 94 HB3 0.01 0.18 -0.21 -0.04 1.80 1.74 1s3dA1 ARG 94 HG2 0.04 -0.03 -0.02 -0.04 1.67 1.63 1s3dA1 ARG 94 HG3 0.10 -0.12 -0.03 -0.04 1.67 1.58 1s3dA1 ARG 94 HD2 0.17 0.08 -0.02 -0.04 3.22 3.41 1s3dA1 ARG 94 HD3 0.03 -0.02 0.08 -0.04 3.22 3.28 1s3dA1 PRO 95 HA 0.03 0.18 0.53 -0.51 4.44 4.67 1s3dA1 PRO 95 HB2 0.09 0.10 -0.11 -0.04 2.28 2.32 1s3dA1 PRO 95 HB3 0.16 -0.10 0.14 -0.04 2.02 2.18 1s3dA1 PRO 95 HG2 0.04 0.02 0.07 -0.04 2.03 2.12 1s3dA1 PRO 95 HG3 0.07 0.01 0.12 -0.04 2.03 2.19 1s3dA1 PRO 95 HD2 0.02 0.25 0.24 -0.04 3.68 4.16 1s3dA1 PRO 95 HD3 0.06 -0.08 -0.10 -0.04 3.65 3.49 1s3dA1 ILE 96 H 0.03 0.24 0.29 -0.55 8.25 8.26 1s3dA1 ILE 96 HA 0.00 0.29 1.06 -0.75 4.18 4.77 1s3dA1 ILE 96 HB -0.04 -0.09 0.18 -0.04 1.89 1.89 1s3dA1 ILE 96 HG12 -0.11 0.02 -0.07 -0.04 1.49 1.29 1s3dA1 ILE 96 HG13 -0.15 0.04 -0.04 -0.04 1.21 1.02 1s3dA1 ILE 96 HG23 -0.02 -0.00 -0.23 -0.04 0.93 0.64 1s3dA1 ILE 96 HD13 -0.30 -0.01 -0.03 -0.04 0.88 0.50 1s3dA1 VAL 97 H 0.03 0.65 0.34 -0.55 8.24 8.71 1s3dA1 VAL 97 HA 0.08 0.28 1.17 -0.75 4.13 4.91 1s3dA1 VAL 97 HB 0.01 -0.02 0.08 -0.04 2.12 2.15 1s3dA1 VAL 97 HG13 -0.00 0.02 -0.19 -0.04 0.97 0.75 1s3dA1 VAL 97 HG23 0.02 -0.02 -0.20 -0.04 0.95 0.71 1s3dA1 VAL 98 H 0.05 0.71 0.39 -0.55 8.24 8.85 1s3dA1 VAL 98 HA 0.03 0.24 1.07 -0.75 4.13 4.71 1s3dA1 VAL 98 HB 0.05 -0.10 0.16 -0.04 2.12 2.19 1s3dA1 VAL 98 HG13 0.03 0.02 -0.11 -0.04 0.97 0.87 1s3dA1 VAL 98 HG23 0.13 -0.01 -0.14 -0.04 0.95 0.89 1s3dA1 THR 99 H 0.01 0.73 0.38 -0.55 8.28 8.85 1s3dA1 THR 99 HA -0.00 0.33 0.85 -0.75 4.39 4.81 1s3dA1 THR 99 HB -0.01 0.02 0.21 -0.04 4.32 4.51 1s3dA1 THR 99 HG23 -0.01 -0.01 -0.27 -0.04 1.22 0.89 1s3dA1 PRO 100 HA 0.00 0.07 0.54 -0.51 4.44 4.54 1s3dA1 PRO 100 HB2 -0.00 0.00 0.01 -0.04 2.28 2.25 1s3dA1 PRO 100 HB3 -0.00 -0.02 0.12 -0.04 2.02 2.08 1s3dA1 PRO 100 HG2 -0.00 0.02 0.09 -0.04 2.03 2.09 1s3dA1 PRO 100 HG3 -0.00 0.06 0.12 -0.04 2.03 2.17 1s3dA1 PRO 100 HD2 -0.01 0.03 0.22 -0.04 3.68 3.88 1s3dA1 PRO 100 HD3 -0.00 0.42 0.21 -0.04 3.65 4.23 1s3dA1 LEU 101 H -0.00 0.12 -0.20 -0.55 8.37 7.74 1s3dA1 LEU 101 HA -0.00 0.06 0.70 -0.75 4.35 4.36 1s3dA1 LEU 101 HB2 -0.01 0.14 0.06 -0.04 1.64 1.79 1s3dA1 LEU 101 HB3 -0.00 0.02 0.01 -0.04 1.64 1.62 1s3dA1 LEU 101 HG -0.00 -0.09 -0.05 -0.04 1.64 1.45 1s3dA1 LEU 101 HD13 -0.01 0.03 -0.23 -0.04 0.93 0.68 1s3dA1 LEU 101 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 1s3dA1 GLY 102 H 0.00 0.28 -0.02 -0.55 8.43 8.15 1s3dA1 GLY 102 HA2 0.00 0.02 0.24 -0.51 4.01 3.76 1s3dA1 GLY 102 HA3 -0.00 0.14 0.58 -0.51 4.01 4.22 1s3dA1 THR 103 H 0.00 0.34 0.16 -0.55 8.28 8.23 1s3dA1 THR 103 HA 0.01 0.35 1.10 -0.75 4.39 5.10 1s3dA1 THR 103 HB 0.00 -0.01 -0.09 -0.04 4.32 4.18 1s3dA1 THR 103 HG23 0.01 -0.02 -0.17 -0.04 1.22 0.99 1s3dA1 ARG 104 H 0.01 0.50 0.30 -0.55 8.46 8.72 1s3dA1 ARG 104 HA -0.01 0.25 0.88 -0.75 4.34 4.70 1s3dA1 ARG 104 HB2 -0.00 0.00 -0.16 -0.04 1.90 1.69 1s3dA1 ARG 104 HB3 -0.01 0.00 -0.21 -0.04 1.80 1.54 1s3dA1 ARG 104 HG2 -0.00 0.00 -0.55 -0.04 1.67 1.07 1s3dA1 ARG 104 HG3 -0.01 0.00 -0.23 -0.04 1.67 1.40 1s3dA1 ARG 104 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 1s3dA1 ARG 104 HD3 -0.01 0.00 0.14 -0.04 3.22 3.31 1s3dA1 LEU 105 H -0.02 0.23 0.09 -0.55 8.37 8.12 1s3dA1 LEU 105 HA -0.02 0.16 0.74 -0.75 4.35 4.47 1s3dA1 LEU 105 HB2 -0.04 -0.00 0.01 -0.04 1.64 1.57 1s3dA1 LEU 105 HB3 -0.02 0.02 0.12 -0.04 1.64 1.72 1s3dA1 LEU 105 HG -0.02 -0.06 -0.38 -0.04 1.64 1.14 1s3dA1 LEU 105 HD13 -0.05 0.02 -0.43 -0.04 0.93 0.43 1s3dA1 LEU 105 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.72 1s3dA1 CYS 106 H -0.00 0.75 0.07 -0.55 8.50 8.77 1s3dA1 CYS 106 HA -0.01 0.10 0.32 -0.75 4.58 4.24 1s3dA1 CYS 106 HB2 0.01 0.01 0.18 -0.04 2.97 3.13 1s3dA1 CYS 106 HB3 -0.01 -0.02 0.14 -0.04 2.97 3.04 1s3dA1 ARG 107 H -0.01 0.60 -0.15 -0.55 8.46 8.35 1s3dA1 ARG 107 HA 0.00 -0.08 0.65 -0.75 4.34 4.16 1s3dA1 ARG 107 HB2 -0.01 0.06 0.03 -0.04 1.90 1.94 1s3dA1 ARG 107 HB3 -0.00 -0.06 0.01 -0.04 1.80 1.70 1s3dA1 ARG 107 HG2 0.00 0.03 -0.11 -0.04 1.67 1.55 1s3dA1 ARG 107 HG3 -0.01 -0.06 -0.60 -0.04 1.67 0.95 1s3dA1 ARG 107 HD2 -0.02 -0.02 -0.06 -0.04 3.22 3.08 1s3dA1 ARG 107 HD3 -0.02 0.04 -0.10 -0.04 3.22 3.10 1s3dA1 PRO 108 HA 0.01 0.08 0.35 -0.51 4.44 4.36 1s3dA1 PRO 108 HB2 0.01 -0.11 0.04 -0.04 2.28 2.19 1s3dA1 PRO 108 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 1s3dA1 PRO 108 HG2 0.00 -0.03 -0.02 -0.04 2.03 1.95 1s3dA1 PRO 108 HG3 0.01 0.08 0.07 -0.04 2.03 2.14 1s3dA1 PRO 108 HD2 0.00 0.16 0.28 -0.04 3.68 4.08 1s3dA1 PRO 108 HD3 0.00 0.13 0.23 -0.04 3.65 3.97 1s3dA1 SER 109 H 0.02 0.09 0.15 -0.55 8.46 8.17 1s3dA1 SER 109 HA 0.00 0.35 0.35 -0.75 4.49 4.44 1s3dA1 SER 109 HB2 -0.00 0.02 -0.02 -0.04 3.95 3.90 1s3dA1 SER 109 HB3 0.03 0.09 0.26 -0.04 3.93 4.26 1s3dA1 GLU 110 H 0.00 0.05 -0.32 -0.55 8.60 7.79 1s3dA1 GLU 110 HA -0.05 0.08 0.21 -0.75 4.29 3.77 1s3dA1 GLU 110 HB2 -0.01 0.06 0.06 -0.04 2.09 2.17 1s3dA1 GLU 110 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 1s3dA1 GLU 110 HG2 0.00 0.07 -0.26 -0.04 2.34 2.12 1s3dA1 GLU 110 HG3 0.01 0.08 -0.08 -0.04 2.34 2.31 1s3dA1 VAL 111 H -0.01 0.48 -0.59 -0.55 8.24 7.57 1s3dA1 VAL 111 HA -0.01 0.04 0.44 -0.75 4.13 3.84 1s3dA1 VAL 111 HB -0.01 0.02 -0.07 -0.04 2.12 2.02 1s3dA1 VAL 111 HG13 -0.01 0.03 -0.19 -0.04 0.97 0.75 1s3dA1 VAL 111 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.80 1s3dA1 VAL 112 H -0.03 0.58 -0.21 -0.55 8.24 8.03 1s3dA1 VAL 112 HA -0.02 0.04 0.26 -0.75 4.13 3.64 1s3dA1 VAL 112 HB -0.04 0.04 0.11 -0.04 2.12 2.19 1s3dA1 VAL 112 HG13 -0.10 0.02 -0.15 -0.04 0.97 0.70 1s3dA1 VAL 112 HG23 -0.04 -0.01 -0.06 -0.04 0.95 0.81 1s3dA1 LEU 113 H -0.04 0.40 -0.49 -0.55 8.37 7.70 1s3dA1 LEU 113 HA -0.05 0.04 0.32 -0.75 4.35 3.91 1s3dA1 LEU 113 HB2 -0.03 0.08 0.02 -0.04 1.64 1.68 1s3dA1 LEU 113 HB3 -0.03 0.00 0.04 -0.04 1.64 1.62 1s3dA1 LEU 113 HG -0.07 -0.04 0.04 -0.04 1.64 1.53 1s3dA1 LEU 113 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 1s3dA1 LEU 113 HD23 -0.09 -0.01 -0.05 -0.04 0.89 0.70 1s3dA1 ASP 114 H -0.02 0.51 -0.41 -0.55 8.40 7.94 1s3dA1 ASP 114 HA -0.01 0.03 0.36 -0.75 4.63 4.26 1s3dA1 ASP 114 HB2 -0.01 0.13 -0.03 -0.04 2.71 2.76 1s3dA1 ASP 114 HB3 -0.01 -0.02 -0.14 -0.04 2.70 2.49 1s3dA1 ILE 115 H -0.02 0.27 -0.27 -0.55 8.25 7.68 1s3dA1 ILE 115 HA -0.01 0.22 0.82 -0.75 4.18 4.45 1s3dA1 ILE 115 HB -0.01 -0.11 -0.06 -0.04 1.89 1.67 1s3dA1 ILE 115 HG12 -0.01 -0.00 -0.09 -0.04 1.49 1.34 1s3dA1 ILE 115 HG13 -0.01 0.05 -0.20 -0.04 1.21 1.00 1s3dA1 ILE 115 HG23 -0.01 -0.00 -0.39 -0.04 0.93 0.49 1s3dA1 ILE 115 HD13 -0.00 -0.04 -0.23 -0.04 0.88 0.57 1s3dA1 LEU 116 H -0.02 0.30 -0.15 -0.55 8.37 7.96 1s3dA1 LEU 116 HA -0.02 -0.03 0.74 -0.75 4.35 4.28 1s3dA1 LEU 116 HB2 -0.03 0.04 0.06 -0.04 1.64 1.66 1s3dA1 LEU 116 HB3 -0.03 0.07 -0.01 -0.04 1.64 1.64 1s3dA1 LEU 116 HG -0.04 0.09 -0.10 -0.04 1.64 1.55 1s3dA1 LEU 116 HD13 -0.07 -0.03 -0.23 -0.04 0.93 0.56 1s3dA1 LEU 116 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.76 1s3dA1 GLN 117 H -0.01 0.08 0.13 -0.55 8.47 8.13 1s3dA1 GLN 117 HA -0.01 0.11 0.36 -0.75 4.36 4.06 1s3dA1 GLN 117 HB2 -0.01 -0.03 0.09 -0.04 2.15 2.16 1s3dA1 GLN 117 HB3 -0.01 -0.03 -0.04 -0.04 2.02 1.91 1s3dA1 GLN 117 HG2 -0.01 0.00 0.00 -0.04 2.40 2.36 1s3dA1 GLN 117 HG3 -0.01 0.04 0.06 -0.04 2.39 2.44 1s3dA1 GLN 117 HE21 -0.00 -0.00 0.00 -0.04 6.97 6.93 1s3dA1 GLN 117 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 1s3dA1 ASP 118 H -0.01 0.03 -0.08 -0.55 8.40 7.79 1s3dA1 ASP 118 HA -0.01 0.09 0.78 -0.75 4.63 4.74 1s3dA1 ASP 118 HB2 -0.01 0.14 0.08 -0.04 2.71 2.88 1s3dA1 ASP 118 HB3 -0.01 0.05 0.06 -0.04 2.70 2.77 1s3dA1 ALA 119 H -0.01 0.05 0.11 -0.55 8.40 8.01 1s3dA1 ALA 119 HA -0.01 0.07 0.37 -0.75 4.34 4.02 1s3dA1 ALA 119 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.41 1s3dA1 GLN 120 H -0.01 0.03 0.11 -0.55 8.47 8.06 1s3dA1 GLN 120 HA -0.01 0.15 0.33 -0.75 4.36 4.08 1s3dA1 GLN 120 HB2 0.02 -0.05 0.05 -0.04 2.15 2.13 1s3dA1 GLN 120 HB3 0.04 0.10 0.03 -0.04 2.02 2.15 1s3dA1 GLN 120 HG2 -0.03 0.00 0.07 -0.04 2.40 2.40 1s3dA1 GLN 120 HG3 -0.01 -0.09 -0.01 -0.04 2.39 2.24 1s3dA1 GLN 120 HE21 -0.13 0.38 -0.06 -0.04 6.97 7.12 1s3dA1 GLN 120 HE22 -0.07 0.02 -0.11 -0.04 7.69 7.49 1s3dA1 LYS 121 H 0.02 0.63 0.33 -0.55 8.42 8.84 1s3dA1 LYS 121 HA 0.01 0.11 0.50 -0.75 4.32 4.18 1s3dA1 LYS 121 HB2 0.02 0.04 0.14 -0.04 1.87 2.03 1s3dA1 LYS 121 HB3 0.02 -0.12 0.10 -0.04 1.79 1.75 1s3dA1 LYS 121 HG2 0.01 -0.07 -0.02 -0.04 1.46 1.34 1s3dA1 LYS 121 HG3 0.01 0.19 -0.04 -0.04 1.46 1.58 1s3dA1 LYS 121 HD2 0.00 0.03 -0.21 -0.04 1.69 1.47 1s3dA1 LYS 121 HD3 0.01 0.02 -0.20 -0.04 1.68 1.46 1s3dA1 LYS 121 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1s3dA1 LYS 121 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.90 1s3dA1 GLY 122 H 0.04 0.24 -0.24 -0.55 8.43 7.94 1s3dA1 GLY 122 HA2 0.03 0.13 0.32 -0.51 4.01 3.97 1s3dA1 GLY 122 HA3 0.03 -0.00 0.33 -0.51 4.01 3.85 1s3dA1 ALA 123 H 0.03 0.02 0.03 -0.55 8.40 7.93 1s3dA1 ALA 123 HA 0.06 0.18 -0.08 -0.75 4.34 3.75 1s3dA1 ALA 123 HB3 0.01 -0.04 -0.02 -0.04 1.41 1.32 1s3dA1 PHE 124 H 0.13 0.50 0.31 -0.55 8.34 8.74 1s3dA1 PHE 124 HA 0.00 0.21 0.91 -0.75 4.62 4.99 1s3dA1 PHE 124 HB2 -0.00 0.16 -0.05 -0.04 3.15 3.22 1s3dA1 PHE 124 HB3 0.00 -0.15 0.11 -0.04 3.06 2.99 1s3dA1 PHE 124 HD2 0.00 -0.02 -0.19 -0.04 7.28 7.04 1s3dA1 PHE 124 HE2 0.00 -0.07 -0.22 -0.04 7.38 7.05 1s3dA1 PHE 124 HZ 0.00 -0.06 -0.03 -0.04 7.32 7.20 1s3dA1 THR 125 H -0.69 0.32 0.09 -0.55 8.28 7.45 1s3dA1 THR 125 HA -0.10 0.10 0.86 -0.75 4.39 4.49 1s3dA1 THR 125 HB -0.20 0.02 0.00 -0.04 4.32 4.10 1s3dA1 THR 125 HG23 -0.08 0.07 -0.39 -0.04 1.22 0.77 1s3dA1 LYS 126 H -0.03 0.66 0.15 -0.55 8.42 8.65 1s3dA1 LYS 126 HA 0.01 0.11 0.44 -0.75 4.32 4.13 1s3dA1 LYS 126 HB2 0.03 -0.11 0.08 -0.04 1.87 1.83 1s3dA1 LYS 126 HB3 0.07 -0.11 0.13 -0.04 1.79 1.83 1s3dA1 LYS 126 HG2 0.27 0.01 0.02 -0.04 1.46 1.72 1s3dA1 LYS 126 HG3 0.16 0.17 0.03 -0.04 1.46 1.78 1s3dA1 LYS 126 HD2 0.06 0.00 0.00 -0.04 1.69 1.71 1s3dA1 LYS 126 HD3 0.08 -0.06 0.03 -0.04 1.68 1.69 1s3dA1 LYS 126 HE2 0.09 -0.06 -0.01 -0.04 2.99 2.97 1s3dA1 LYS 126 HE3 0.09 0.11 -0.06 -0.04 2.99 3.09 1s3dA1 GLU 127 H 0.03 0.12 0.16 -0.55 8.60 8.37 1s3dA1 GLU 127 HA -0.04 0.16 0.32 -0.75 4.29 3.98 1s3dA1 GLU 127 HB2 0.02 -0.10 0.12 -0.04 2.09 2.09 1s3dA1 GLU 127 HB3 0.01 0.06 -0.04 -0.04 1.99 1.97 1s3dA1 GLU 127 HG2 0.01 0.08 0.06 -0.04 2.34 2.45 1s3dA1 GLU 127 HG3 0.04 -0.03 0.10 -0.04 2.34 2.41 1s3dA1 ASP 128 H 0.00 -0.01 -0.28 -0.55 8.40 7.57 1s3dA1 ASP 128 HA -0.01 0.21 0.48 -0.75 4.63 4.55 1s3dA1 ASP 128 HB2 0.00 0.07 0.14 -0.04 2.71 2.88 1s3dA1 ASP 128 HB3 0.01 -0.03 0.06 -0.04 2.70 2.70 1s3dA1 GLY 129 H -0.03 0.55 -0.62 -0.55 8.43 7.77 1s3dA1 GLY 129 HA2 -0.04 0.07 0.18 -0.51 4.01 3.71 1s3dA1 GLY 129 HA3 -0.02 0.17 0.65 -0.51 4.01 4.30 1s3dA1 GLU 130 H -0.00 -0.04 -0.27 -0.55 8.60 7.75 1s3dA1 GLU 130 HA 0.00 0.11 0.47 -0.75 4.29 4.12 1s3dA1 GLU 130 HB2 0.03 0.00 0.08 -0.04 2.09 2.16 1s3dA1 GLU 130 HB3 0.02 0.00 -0.02 -0.04 1.99 1.95 1s3dA1 GLU 130 HG2 0.01 0.09 -0.04 -0.04 2.34 2.35 1s3dA1 GLU 130 HG3 0.01 -0.08 -0.08 -0.04 2.34 2.15 1s3dA1 LYS 131 H 0.01 0.15 0.23 -0.55 8.42 8.25 1s3dA1 LYS 131 HA 0.00 0.05 0.57 -0.75 4.32 4.19 1s3dA1 LYS 131 HB2 0.01 -0.02 0.10 -0.04 1.87 1.92 1s3dA1 LYS 131 HB3 0.01 0.01 -0.04 -0.04 1.79 1.73 1s3dA1 LYS 131 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.41 1s3dA1 LYS 131 HG3 -0.01 0.09 0.12 -0.04 1.46 1.62 1s3dA1 LYS 131 HD2 0.00 -0.02 0.02 -0.04 1.69 1.66 1s3dA1 LYS 131 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 1s3dA1 LYS 131 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 1s3dA1 LYS 131 HE3 -0.01 0.04 0.02 -0.04 2.99 3.01 1s3dA1 VAL 132 H 0.09 0.60 0.44 -0.55 8.24 8.82 1s3dA1 VAL 132 HA 0.07 0.17 0.96 -0.75 4.13 4.57 1s3dA1 VAL 132 HB 0.30 0.06 0.12 -0.04 2.12 2.55 1s3dA1 VAL 132 HG13 0.05 -0.00 -0.12 -0.04 0.97 0.86 1s3dA1 VAL 132 HG23 0.21 -0.01 -0.10 -0.04 0.95 1.00 1s3dA1 VAL 133 H 0.13 0.34 0.35 -0.55 8.24 8.52 1s3dA1 VAL 133 HA 0.04 0.33 0.77 -0.75 4.13 4.51 1s3dA1 VAL 133 HB 0.04 0.02 -0.22 -0.04 2.12 1.92 1s3dA1 VAL 133 HG13 0.03 -0.01 -0.22 -0.04 0.97 0.73 1s3dA1 VAL 133 HG23 0.09 -0.02 -0.06 -0.04 0.95 0.93 1s3dA1 ASP 134 H 0.03 0.51 0.10 -0.55 8.40 8.49 1s3dA1 ASP 134 HA 0.02 0.15 0.67 -0.75 4.63 4.72 1s3dA1 ASP 134 HB2 0.01 -0.05 0.17 -0.04 2.71 2.80 1s3dA1 ASP 134 HB3 0.02 0.09 0.03 -0.04 2.70 2.79 1s3dA1 GLU 135 H 0.01 0.17 0.16 -0.55 8.60 8.39 1s3dA1 GLU 135 HA 0.02 0.05 0.32 -0.75 4.29 3.93 1s3dA1 GLU 135 HB2 0.01 -0.01 0.16 -0.04 2.09 2.21 1s3dA1 GLU 135 HB3 0.01 0.00 0.08 -0.04 1.99 2.04 1s3dA1 GLU 135 HG2 0.01 0.02 0.04 -0.04 2.34 2.36 1s3dA1 GLU 135 HG3 0.01 0.08 -0.03 -0.04 2.34 2.36 1s3dA1 ALA 136 H 0.01 -0.04 -0.22 -0.55 8.40 7.61 1s3dA1 ALA 136 HA 0.01 0.19 0.50 -0.75 4.34 4.28 1s3dA1 ALA 136 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 1s3dA1 GLY 137 H 0.02 0.27 -0.60 -0.55 8.43 7.57 1s3dA1 GLY 137 HA2 0.02 0.10 0.13 -0.51 4.01 3.75 1s3dA1 GLY 137 HA3 0.01 0.21 0.61 -0.51 4.01 4.33 1s3dA1 LYS 138 H 0.01 -0.09 -0.18 -0.55 8.42 7.61 1s3dA1 LYS 138 HA 0.01 0.15 0.55 -0.75 4.32 4.28 1s3dA1 LYS 138 HB2 0.01 0.02 -0.02 -0.04 1.87 1.83 1s3dA1 LYS 138 HB3 0.01 -0.14 -0.01 -0.04 1.79 1.62 1s3dA1 LYS 138 HG2 0.01 0.25 -0.19 -0.04 1.46 1.49 1s3dA1 LYS 138 HG3 0.01 0.02 0.02 -0.04 1.46 1.46 1s3dA1 LYS 138 HD2 0.01 0.03 -0.03 -0.04 1.69 1.65 1s3dA1 LYS 138 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 1s3dA1 LYS 138 HE2 0.01 -0.12 -0.12 -0.04 2.99 2.72 1s3dA1 LYS 138 HE3 0.01 0.06 -0.12 -0.04 2.99 2.90 1s3dA1 ARG 139 H 0.01 0.16 0.19 -0.55 8.46 8.27 1s3dA1 ARG 139 HA 0.02 0.23 0.77 -0.75 4.34 4.61 1s3dA1 ARG 139 HB2 0.01 -0.06 0.19 -0.04 1.90 2.00 1s3dA1 ARG 139 HB3 0.01 0.04 -0.08 -0.04 1.80 1.73 1s3dA1 ARG 139 HG2 0.01 0.02 0.06 -0.04 1.67 1.71 1s3dA1 ARG 139 HG3 0.01 -0.01 0.02 -0.04 1.67 1.64 1s3dA1 ARG 139 HD2 0.02 0.34 0.14 -0.04 3.22 3.68 1s3dA1 ARG 139 HD3 0.01 -0.06 -0.02 -0.04 3.22 3.11 1s3dA1 LEU 140 H 0.03 0.59 0.10 -0.55 8.37 8.54 1s3dA1 LEU 140 HA 0.01 0.14 0.36 -0.75 4.35 4.11 1s3dA1 LEU 140 HB2 0.02 0.16 -0.11 -0.04 1.64 1.68 1s3dA1 LEU 140 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.58 1s3dA1 LEU 140 HG 0.02 0.07 -0.28 -0.04 1.64 1.41 1s3dA1 LEU 140 HD13 0.02 -0.04 -0.30 -0.04 0.93 0.57 1s3dA1 LEU 140 HD23 0.01 -0.00 -0.12 -0.04 0.89 0.73