============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 9 0.900 22.639 26.565 43.526 -99.200 -91.000 PHE 32 1.000 20.276 17.282 30.273 -99.200 -91.000 TRP 40 1.040 8.282 39.401 34.355 -99.200 -91.000 TRP6 40 1.020 7.728 41.644 33.885 -99.200 -91.000 TRP 50 1.040 12.866 26.638 25.820 -99.200 -91.000 TRP6 50 1.020 12.350 24.398 26.258 -99.200 -91.000 HIS 51 0.900 18.463 27.986 31.615 -99.200 -91.000 PHE 56 1.000 32.189 18.667 27.772 -99.200 -91.000 TYR 65 0.840 22.739 8.782 25.520 -99.200 -91.000 TYR 67 0.840 19.473 5.773 35.046 -99.200 -91.000 TYR 75 0.840 19.614 21.814 42.592 -99.200 -91.000 TYR 82 0.840 29.560 33.397 28.949 -99.200 -91.000 TYR 85 0.840 31.000 30.005 16.863 -99.200 -91.000 PHE 105 1.000 18.650 11.772 37.127 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s3oA1 LEU 10 HA 0.00 -0.06 0.16 -0.75 4.35 3.70 1s3oA1 LEU 10 HB2 0.00 -0.00 0.06 -0.04 1.64 1.66 1s3oA1 LEU 10 HB3 0.00 -0.08 0.16 -0.04 1.64 1.69 1s3oA1 LEU 10 HG 0.00 -0.02 -0.08 -0.04 1.64 1.50 1s3oA1 LEU 10 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 1s3oA1 LEU 10 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 1s3oA1 GLU 11 H 0.00 0.07 0.10 -0.55 8.60 8.22 1s3oA1 GLU 11 HA 0.00 0.06 0.66 -0.75 4.29 4.26 1s3oA1 GLU 11 HB2 0.00 0.01 0.06 -0.04 2.09 2.11 1s3oA1 GLU 11 HB3 0.00 -0.01 0.11 -0.04 1.99 2.04 1s3oA1 GLU 11 HG2 0.00 -0.03 0.05 -0.04 2.34 2.33 1s3oA1 GLU 11 HG3 0.00 0.01 0.10 -0.04 2.34 2.40 1s3oA1 ARG 12 H 0.00 0.05 0.07 -0.55 8.46 8.03 1s3oA1 ARG 12 HA 0.00 0.05 0.18 -0.75 4.34 3.82 1s3oA1 ARG 12 HB2 0.00 -0.04 0.07 -0.04 1.90 1.89 1s3oA1 ARG 12 HB3 0.00 0.06 0.01 -0.04 1.80 1.83 1s3oA1 ARG 12 HG2 0.00 0.02 0.02 -0.04 1.67 1.68 1s3oA1 ARG 12 HG3 0.00 0.00 0.06 -0.04 1.67 1.69 1s3oA1 ARG 12 HD2 0.00 -0.00 0.02 -0.04 3.22 3.20 1s3oA1 ARG 12 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 1s3oA1 SER 13 H 0.00 0.20 0.22 -0.55 8.46 8.33 1s3oA1 SER 13 HA 0.00 0.16 0.86 -0.75 4.49 4.76 1s3oA1 SER 13 HB2 0.01 -0.01 -0.04 -0.04 3.95 3.86 1s3oA1 SER 13 HB3 0.00 0.00 0.12 -0.04 3.93 4.01 1s3oA1 LEU 14 H 0.00 0.20 0.17 -0.55 8.37 8.20 1s3oA1 LEU 14 HA 0.00 0.25 1.01 -0.75 4.35 4.85 1s3oA1 LEU 14 HB2 -0.01 -0.00 0.05 -0.04 1.64 1.64 1s3oA1 LEU 14 HB3 -0.01 -0.05 -0.07 -0.04 1.64 1.47 1s3oA1 LEU 14 HG -0.00 0.00 -0.17 -0.04 1.64 1.44 1s3oA1 LEU 14 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 1s3oA1 LEU 14 HD23 0.01 0.03 -0.00 -0.04 0.89 0.88 1s3oA1 ASN 15 H -0.00 0.23 -0.04 -0.55 8.53 8.17 1s3oA1 ASN 15 HA -0.01 0.09 0.65 -0.75 4.76 4.75 1s3oA1 ASN 15 HB2 0.00 0.08 -0.19 -0.04 2.88 2.73 1s3oA1 ASN 15 HB3 -0.01 0.01 0.17 -0.04 2.79 2.92 1s3oA1 ASN 15 HD21 -0.04 0.27 0.14 -0.04 7.03 7.36 1s3oA1 ASN 15 HD22 -0.01 -0.00 0.05 -0.04 7.74 7.74 1s3oA1 ARG 16 H -0.02 0.23 0.14 -0.55 8.46 8.26 1s3oA1 ARG 16 HA 0.00 0.48 1.15 -0.75 4.34 5.21 1s3oA1 ARG 16 HB2 -0.03 -0.03 0.04 -0.04 1.90 1.84 1s3oA1 ARG 16 HB3 0.07 0.03 0.01 -0.04 1.80 1.87 1s3oA1 ARG 16 HG2 0.00 -0.19 -0.18 -0.04 1.67 1.27 1s3oA1 ARG 16 HG3 0.03 0.03 -0.05 -0.04 1.67 1.63 1s3oA1 ARG 16 HD2 0.01 0.28 -0.16 -0.04 3.22 3.31 1s3oA1 ARG 16 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.12 1s3oA1 VAL 17 H 0.01 0.44 0.33 -0.55 8.24 8.46 1s3oA1 VAL 17 HA -0.03 0.20 0.98 -0.75 4.13 4.53 1s3oA1 VAL 17 HB -0.07 -0.12 -0.10 -0.04 2.12 1.79 1s3oA1 VAL 17 HG13 -0.08 0.02 -0.18 -0.04 0.97 0.69 1s3oA1 VAL 17 HG23 -0.05 0.01 -0.36 -0.04 0.95 0.52 1s3oA1 HIS 18 H 0.02 0.27 0.15 -0.55 8.41 8.30 1s3oA1 HIS 18 HA -0.25 0.25 1.01 -0.75 4.63 4.88 1s3oA1 HIS 18 HB2 -0.02 -0.02 0.15 -0.04 3.26 3.33 1s3oA1 HIS 18 HB3 0.00 0.03 -0.02 -0.04 3.20 3.16 1s3oA1 HIS 18 HD2 -0.05 -0.01 -0.42 -0.04 6.97 6.44 1s3oA1 HIS 18 HE1 0.08 0.00 -0.04 -0.04 7.75 7.74 1s3oA1 LEU 19 H -0.38 0.69 0.32 -0.55 8.37 8.46 1s3oA1 LEU 19 HA -0.11 0.18 0.87 -0.75 4.35 4.54 1s3oA1 LEU 19 HB2 -0.24 -0.02 -0.10 -0.04 1.64 1.23 1s3oA1 LEU 19 HB3 -0.22 0.03 -0.21 -0.04 1.64 1.20 1s3oA1 LEU 19 HG -0.62 0.02 -0.17 -0.04 1.64 0.84 1s3oA1 LEU 19 HD13 -0.31 0.01 -0.09 -0.04 0.93 0.50 1s3oA1 LEU 19 HD23 -0.34 -0.03 -0.25 -0.04 0.89 0.23 1s3oA1 LEU 20 H -0.04 0.31 0.18 -0.55 8.37 8.27 1s3oA1 LEU 20 HA 0.03 0.38 0.95 -0.75 4.35 4.96 1s3oA1 LEU 20 HB2 0.26 0.01 -0.03 -0.04 1.64 1.84 1s3oA1 LEU 20 HB3 0.08 -0.04 0.11 -0.04 1.64 1.74 1s3oA1 LEU 20 HG 0.05 -0.02 -0.02 -0.04 1.64 1.61 1s3oA1 LEU 20 HD13 0.03 0.01 -0.14 -0.04 0.93 0.79 1s3oA1 LEU 20 HD23 0.11 -0.01 -0.04 -0.04 0.89 0.91 1s3oA1 GLY 21 H -0.01 0.54 0.37 -0.55 8.43 8.79 1s3oA1 GLY 21 HA2 -0.02 0.02 0.43 -0.51 4.01 3.92 1s3oA1 GLY 21 HA3 -0.05 0.25 0.60 -0.51 4.01 4.30 1s3oA1 ARG 22 H -0.06 0.29 0.29 -0.55 8.46 8.42 1s3oA1 ARG 22 HA 0.00 0.37 1.12 -0.75 4.34 5.08 1s3oA1 ARG 22 HB2 -0.02 -0.08 0.16 -0.04 1.90 1.92 1s3oA1 ARG 22 HB3 0.02 0.13 -0.00 -0.04 1.80 1.91 1s3oA1 ARG 22 HG2 0.00 -0.03 -0.10 -0.04 1.67 1.50 1s3oA1 ARG 22 HG3 -0.01 -0.07 0.04 -0.04 1.67 1.59 1s3oA1 ARG 22 HD2 0.02 -0.04 0.02 -0.04 3.22 3.18 1s3oA1 ARG 22 HD3 0.02 0.26 0.02 -0.04 3.22 3.47 1s3oA1 VAL 23 H 0.02 0.70 0.27 -0.55 8.24 8.68 1s3oA1 VAL 23 HA 0.15 0.10 0.67 -0.75 4.13 4.29 1s3oA1 VAL 23 HB 0.00 -0.02 0.26 -0.04 2.12 2.32 1s3oA1 VAL 23 HG13 0.01 -0.06 0.01 -0.04 0.97 0.88 1s3oA1 VAL 23 HG23 -0.10 0.05 0.05 -0.04 0.95 0.91 1s3oA1 GLY 24 H 0.32 0.62 0.27 -0.55 8.43 9.10 1s3oA1 GLY 24 HA2 0.40 0.13 0.52 -0.51 4.01 4.56 1s3oA1 GLY 24 HA3 0.78 -0.04 0.24 -0.51 4.01 4.48 1s3oA1 GLN 25 H 0.16 0.32 0.03 -0.55 8.47 8.43 1s3oA1 GLN 25 HA 0.06 0.09 0.59 -0.75 4.36 4.35 1s3oA1 GLN 25 HB2 0.05 0.05 0.08 -0.04 2.15 2.29 1s3oA1 GLN 25 HB3 0.05 0.07 -0.16 -0.04 2.02 1.94 1s3oA1 GLN 25 HG2 0.17 -0.24 -0.11 -0.04 2.40 2.18 1s3oA1 GLN 25 HG3 0.15 0.11 -0.42 -0.04 2.39 2.19 1s3oA1 GLN 25 HE21 0.08 -0.03 -0.12 -0.04 6.97 6.87 1s3oA1 GLN 25 HE22 0.15 0.11 -0.09 -0.04 7.69 7.82 1s3oA1 ASP 26 H 0.03 0.10 0.13 -0.55 8.40 8.11 1s3oA1 ASP 26 HA -0.02 0.10 0.51 -0.75 4.63 4.46 1s3oA1 ASP 26 HB2 0.01 -0.08 0.18 -0.04 2.71 2.78 1s3oA1 ASP 26 HB3 -0.03 0.23 0.05 -0.04 2.70 2.91 1s3oA1 PRO 27 HA 0.23 0.25 0.58 -0.51 4.44 4.99 1s3oA1 PRO 27 HB2 0.34 -0.08 -0.12 -0.04 2.28 2.38 1s3oA1 PRO 27 HB3 0.24 -0.07 -0.09 -0.04 2.02 2.06 1s3oA1 PRO 27 HG2 -0.19 0.03 0.12 -0.04 2.03 1.95 1s3oA1 PRO 27 HG3 -0.09 0.25 0.14 -0.04 2.03 2.29 1s3oA1 PRO 27 HD2 -0.09 0.10 0.22 -0.04 3.68 3.88 1s3oA1 PRO 27 HD3 -0.15 0.03 -0.00 -0.04 3.65 3.49 1s3oA1 VAL 28 H 0.22 0.42 0.29 -0.55 8.24 8.62 1s3oA1 VAL 28 HA 0.24 0.06 0.70 -0.75 4.13 4.38 1s3oA1 VAL 28 HB 0.11 0.13 0.11 -0.04 2.12 2.43 1s3oA1 VAL 28 HG13 0.04 -0.02 -0.08 -0.04 0.97 0.88 1s3oA1 VAL 28 HG23 0.08 0.02 0.02 -0.04 0.95 1.02 1s3oA1 LEU 29 H 0.04 0.15 0.12 -0.55 8.37 8.12 1s3oA1 LEU 29 HA -0.18 0.21 1.02 -0.75 4.35 4.65 1s3oA1 LEU 29 HB2 -0.46 0.00 0.12 -0.04 1.64 1.26 1s3oA1 LEU 29 HB3 -0.23 -0.04 -0.15 -0.04 1.64 1.18 1s3oA1 LEU 29 HG -1.35 0.01 -0.06 -0.04 1.64 0.20 1s3oA1 LEU 29 HD13 -0.34 -0.01 -0.08 -0.04 0.93 0.47 1s3oA1 LEU 29 HD23 -0.21 0.00 -0.22 -0.04 0.89 0.42 1s3oA1 ARG 30 H -0.08 0.70 0.30 -0.55 8.46 8.83 1s3oA1 ARG 30 HA -0.03 0.20 0.94 -0.75 4.34 4.70 1s3oA1 ARG 30 HB2 -0.04 0.06 0.13 -0.04 1.90 2.00 1s3oA1 ARG 30 HB3 -0.01 -0.09 0.03 -0.04 1.80 1.70 1s3oA1 ARG 30 HG2 -0.01 0.06 -0.31 -0.04 1.67 1.38 1s3oA1 ARG 30 HG3 -0.01 -0.02 -0.08 -0.04 1.67 1.52 1s3oA1 ARG 30 HD2 0.00 -0.09 -0.04 -0.04 3.22 3.05 1s3oA1 ARG 30 HD3 -0.01 0.07 0.12 -0.04 3.22 3.36 1s3oA1 GLN 31 H -0.03 0.36 -0.18 -0.55 8.47 8.08 1s3oA1 GLN 31 HA 0.00 0.03 0.40 -0.75 4.36 4.04 1s3oA1 GLN 31 HB2 -0.02 0.01 -0.04 -0.04 2.15 2.05 1s3oA1 GLN 31 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 1s3oA1 GLN 31 HG2 -0.01 0.06 -0.07 -0.04 2.40 2.34 1s3oA1 GLN 31 HG3 -0.00 0.01 -0.24 -0.04 2.39 2.12 1s3oA1 GLN 31 HE21 0.01 0.71 -0.03 -0.04 6.97 7.62 1s3oA1 GLN 31 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.58 1s3oA1 VAL 32 H 0.01 0.05 -0.09 -0.55 8.24 7.66 1s3oA1 VAL 32 HA -0.00 0.24 0.81 -0.75 4.13 4.43 1s3oA1 VAL 32 HB 0.00 0.07 -0.05 -0.04 2.12 2.11 1s3oA1 VAL 32 HG13 0.00 0.00 -0.05 -0.04 0.97 0.88 1s3oA1 VAL 32 HG23 0.01 -0.02 0.02 -0.04 0.95 0.91 1s3oA1 GLU 33 H 0.01 -0.08 0.05 -0.55 8.60 8.03 1s3oA1 GLU 33 HA 0.00 0.15 0.40 -0.75 4.29 4.09 1s3oA1 GLU 33 HB2 0.01 0.03 0.08 -0.04 2.09 2.16 1s3oA1 GLU 33 HB3 0.01 -0.18 0.15 -0.04 1.99 1.93 1s3oA1 GLU 33 HG2 0.01 0.05 -0.21 -0.04 2.34 2.14 1s3oA1 GLU 33 HG3 0.00 0.05 -0.06 -0.04 2.34 2.30 1s3oA1 GLY 34 H 0.01 -0.21 0.05 -0.55 8.43 7.74 1s3oA1 GLY 34 HA2 0.00 0.05 0.23 -0.51 4.01 3.79 1s3oA1 GLY 34 HA3 0.00 0.17 0.55 -0.51 4.01 4.22 1s3oA1 LYS 35 H 0.01 -0.08 0.04 -0.55 8.42 7.83 1s3oA1 LYS 35 HA 0.01 0.26 0.76 -0.75 4.32 4.60 1s3oA1 LYS 35 HB2 0.02 -0.07 0.21 -0.04 1.87 2.00 1s3oA1 LYS 35 HB3 0.01 0.08 -0.05 -0.04 1.79 1.79 1s3oA1 LYS 35 HG2 0.02 -0.09 0.05 -0.04 1.46 1.40 1s3oA1 LYS 35 HG3 0.03 -0.07 -0.00 -0.04 1.46 1.37 1s3oA1 LYS 35 HD2 0.06 0.01 -0.01 -0.04 1.69 1.72 1s3oA1 LYS 35 HD3 0.08 0.18 0.13 -0.04 1.68 2.03 1s3oA1 LYS 35 HE2 0.10 0.08 0.03 -0.04 2.99 3.16 1s3oA1 LYS 35 HE3 0.04 0.01 0.03 -0.04 2.99 3.03 1s3oA1 ASN 36 H 0.04 0.15 0.15 -0.55 8.53 8.32 1s3oA1 ASN 36 HA 0.04 0.18 0.76 -0.75 4.76 4.99 1s3oA1 ASN 36 HB2 0.09 0.10 0.04 -0.04 2.88 3.07 1s3oA1 ASN 36 HB3 0.02 0.03 0.08 -0.04 2.79 2.87 1s3oA1 ASN 36 HD21 -0.05 0.01 0.03 -0.04 7.03 6.99 1s3oA1 ASN 36 HD22 -0.03 0.04 0.02 -0.04 7.74 7.72 1s3oA1 PRO 37 HA 0.02 0.31 0.53 -0.51 4.44 4.79 1s3oA1 PRO 37 HB2 -0.01 -0.02 -0.02 -0.04 2.28 2.20 1s3oA1 PRO 37 HB3 -0.04 -0.02 -0.06 -0.04 2.02 1.87 1s3oA1 PRO 37 HG2 -0.00 0.03 0.05 -0.04 2.03 2.06 1s3oA1 PRO 37 HG3 0.00 0.01 -0.00 -0.04 2.03 2.00 1s3oA1 PRO 37 HD2 0.04 0.09 0.22 -0.04 3.68 3.99 1s3oA1 PRO 37 HD3 0.03 0.26 0.32 -0.04 3.65 4.22 1s3oA1 VAL 38 H -0.04 0.31 0.30 -0.55 8.24 8.25 1s3oA1 VAL 38 HA -0.21 0.27 1.06 -0.75 4.13 4.50 1s3oA1 VAL 38 HB -0.17 -0.06 -0.03 -0.04 2.12 1.83 1s3oA1 VAL 38 HG13 -0.91 0.02 -0.08 -0.04 0.97 -0.04 1s3oA1 VAL 38 HG23 0.03 0.05 -0.02 -0.04 0.95 0.96 1s3oA1 THR 39 H -0.12 0.43 0.23 -0.55 8.28 8.27 1s3oA1 THR 39 HA -0.00 0.22 0.94 -0.75 4.39 4.79 1s3oA1 THR 39 HB 0.08 -0.05 0.23 -0.04 4.32 4.54 1s3oA1 THR 39 HG23 0.35 -0.01 -0.22 -0.04 1.22 1.30 1s3oA1 ILE 40 H 0.09 0.72 0.31 -0.55 8.25 8.83 1s3oA1 ILE 40 HA -0.11 0.28 1.09 -0.75 4.18 4.68 1s3oA1 ILE 40 HB 0.01 0.03 0.07 -0.04 1.89 1.97 1s3oA1 ILE 40 HG12 -0.13 0.03 -0.06 -0.04 1.49 1.29 1s3oA1 ILE 40 HG13 -0.14 -0.09 -0.76 -0.04 1.21 0.18 1s3oA1 ILE 40 HG23 -0.01 -0.00 -0.17 -0.04 0.93 0.70 1s3oA1 ILE 40 HD13 -0.06 -0.01 -0.12 -0.04 0.88 0.65 1s3oA1 PHE 41 H -0.33 0.58 0.28 -0.55 8.34 8.32 1s3oA1 PHE 41 HA 0.05 0.14 0.36 -0.75 4.62 4.42 1s3oA1 PHE 41 HB2 0.07 0.00 0.08 -0.04 3.15 3.26 1s3oA1 PHE 41 HB3 0.06 0.08 -0.09 -0.04 3.06 3.07 1s3oA1 PHE 41 HD2 0.05 0.02 -0.37 -0.04 7.28 6.94 1s3oA1 PHE 41 HE2 -0.01 -0.03 -0.20 -0.04 7.38 7.10 1s3oA1 PHE 41 HZ -0.06 -0.04 -0.17 -0.04 7.32 7.02 1s3oA1 SER 42 H 0.32 0.17 0.14 -0.55 8.46 8.54 1s3oA1 SER 42 HA 0.16 0.34 1.14 -0.75 4.49 5.38 1s3oA1 SER 42 HB2 0.45 0.04 0.02 -0.04 3.95 4.41 1s3oA1 SER 42 HB3 0.20 0.02 -0.06 -0.04 3.93 4.05 1s3oA1 LEU 43 H 0.23 0.46 0.29 -0.55 8.37 8.80 1s3oA1 LEU 43 HA 0.12 0.16 0.75 -0.75 4.35 4.63 1s3oA1 LEU 43 HB2 0.13 -0.04 -0.25 -0.04 1.64 1.43 1s3oA1 LEU 43 HB3 0.05 -0.04 -0.05 -0.04 1.64 1.56 1s3oA1 LEU 43 HG 0.04 -0.03 -0.27 -0.04 1.64 1.34 1s3oA1 LEU 43 HD13 -0.08 0.02 -0.37 -0.04 0.93 0.47 1s3oA1 LEU 43 HD23 0.12 0.03 -0.34 -0.04 0.89 0.65 1s3oA1 ALA 44 H -0.23 0.74 0.24 -0.55 8.40 8.61 1s3oA1 ALA 44 HA -0.96 0.26 1.00 -0.75 4.34 3.90 1s3oA1 ALA 44 HB3 -1.15 -0.02 0.04 -0.04 1.41 0.25 1s3oA1 THR 45 H -0.37 0.51 0.35 -0.55 8.28 8.22 1s3oA1 THR 45 HA -0.07 0.11 0.92 -0.75 4.39 4.59 1s3oA1 THR 45 HB 0.21 0.06 0.07 -0.04 4.32 4.63 1s3oA1 THR 45 HG23 0.09 -0.01 -0.09 -0.04 1.22 1.16 1s3oA1 ASN 46 H -0.04 0.20 0.21 -0.55 8.53 8.35 1s3oA1 ASN 46 HA -0.03 0.23 1.28 -0.75 4.76 5.49 1s3oA1 ASN 46 HB2 -0.02 -0.03 0.19 -0.04 2.88 2.97 1s3oA1 ASN 46 HB3 0.00 0.02 -0.04 -0.04 2.79 2.73 1s3oA1 ASN 46 HD21 -0.06 0.01 -0.12 -0.04 7.03 6.81 1s3oA1 ASN 46 HD22 -0.10 -0.10 -0.25 -0.04 7.74 7.24 1s3oA1 GLU 47 H 0.04 0.64 0.37 -0.55 8.60 9.10 1s3oA1 GLU 47 HA 0.09 0.10 0.87 -0.75 4.29 4.60 1s3oA1 GLU 47 HB2 0.08 -0.01 0.10 -0.04 2.09 2.22 1s3oA1 GLU 47 HB3 0.17 0.00 0.00 -0.04 1.99 2.12 1s3oA1 GLU 47 HG2 0.03 -0.01 -0.04 -0.04 2.34 2.28 1s3oA1 GLU 47 HG3 0.05 0.03 0.02 -0.04 2.34 2.40 1s3oA1 MET 48 H 0.13 0.28 0.14 -0.55 8.47 8.48 1s3oA1 MET 48 HA 0.05 0.32 0.89 -0.75 4.52 5.02 1s3oA1 MET 48 HB2 0.02 -0.02 -0.13 -0.04 2.15 1.99 1s3oA1 MET 48 HB3 0.04 -0.00 0.07 -0.04 2.03 2.09 1s3oA1 MET 48 HG2 -0.05 -0.01 -0.40 -0.04 2.63 2.13 1s3oA1 MET 48 HG3 -0.07 -0.02 -0.27 -0.04 2.56 2.16 1s3oA1 MET 48 HE3 -0.00 0.00 -0.10 -0.04 2.10 1.96 1s3oA1 TRP 49 H -0.34 0.59 0.20 -0.55 7.97 7.88 1s3oA1 TRP 49 HA 0.00 0.13 1.01 -0.75 4.62 5.01 1s3oA1 TRP 49 HB2 0.00 0.07 -0.06 -0.04 3.23 3.21 1s3oA1 TRP 49 HB3 0.00 0.00 -0.20 -0.04 3.23 3.00 1s3oA1 TRP 49 HD1 0.00 -0.08 -0.21 -0.04 7.22 6.89 1s3oA1 TRP 49 HE1 0.00 0.00 -0.11 -0.04 10.20 10.05 1s3oA1 TRP 49 HE3 0.00 0.00 -0.40 -0.04 7.59 7.16 1s3oA1 TRP 49 HZ2 0.00 -0.00 -0.05 -0.04 7.44 7.35 1s3oA1 TRP 49 HZ3 0.00 0.28 -0.09 -0.04 7.13 7.28 1s3oA1 TRP 49 HH2 0.00 0.00 -0.04 -0.04 7.19 7.12 1s3oA1 ARG 50 H 0.15 0.19 0.16 -0.55 8.46 8.40 1s3oA1 ARG 50 HA -0.06 0.15 0.25 -0.75 4.34 3.92 1s3oA1 ARG 50 HB2 -0.00 0.04 0.12 -0.04 1.90 2.02 1s3oA1 ARG 50 HB3 0.06 -0.08 0.17 -0.04 1.80 1.91 1s3oA1 ARG 50 HG2 0.02 0.03 0.02 -0.04 1.67 1.70 1s3oA1 ARG 50 HG3 0.01 0.02 0.08 -0.04 1.67 1.74 1s3oA1 ARG 50 HD2 0.03 -0.03 0.02 -0.04 3.22 3.20 1s3oA1 ARG 50 HD3 0.06 -0.06 -0.09 -0.04 3.22 3.08 1s3oA1 SER 51 H -0.00 0.20 0.22 -0.55 8.46 8.32 1s3oA1 SER 51 HA 0.08 0.06 0.51 -0.75 4.49 4.39 1s3oA1 SER 51 HB2 0.10 0.16 -0.04 -0.04 3.95 4.13 1s3oA1 SER 51 HB3 0.09 -0.02 0.10 -0.04 3.93 4.07 1s3oA1 ASP 61 HA -0.09 -0.02 0.26 -0.75 4.63 4.02 1s3oA1 ASP 61 HB2 -0.05 0.08 1.46 -0.04 2.71 4.16 1s3oA1 ASP 61 HB3 -0.04 -0.54 2.43 -0.04 2.70 4.51 1s3oA1 VAL 62 H -0.20 0.18 -0.09 -0.55 8.24 7.58 1s3oA1 VAL 62 HA -0.24 0.08 0.08 -0.75 4.13 3.29 1s3oA1 VAL 62 HB -0.08 0.17 0.09 -0.04 2.12 2.25 1s3oA1 VAL 62 HG13 -0.08 -0.01 -0.06 -0.04 0.97 0.78 1s3oA1 VAL 62 HG23 -0.10 -0.02 -0.22 -0.04 0.95 0.56 1s3oA1 SER 63 H -0.66 0.62 0.10 -0.55 8.46 7.98 1s3oA1 SER 63 HA -0.30 0.13 0.91 -0.75 4.49 4.48 1s3oA1 SER 63 HB2 -1.82 0.00 0.16 -0.04 3.95 2.25 1s3oA1 SER 63 HB3 -0.49 0.04 0.05 -0.04 3.93 3.50 1s3oA1 GLN 64 H -0.13 0.18 0.14 -0.55 8.47 8.11 1s3oA1 GLN 64 HA -0.04 0.14 0.96 -0.75 4.36 4.67 1s3oA1 GLN 64 HB2 -0.04 -0.01 0.12 -0.04 2.15 2.18 1s3oA1 GLN 64 HB3 -0.00 0.02 -0.08 -0.04 2.02 1.92 1s3oA1 GLN 64 HG2 -0.05 -0.03 -0.11 -0.04 2.40 2.17 1s3oA1 GLN 64 HG3 -0.03 0.01 -0.04 -0.04 2.39 2.29 1s3oA1 GLN 64 HE21 0.01 -0.01 -0.08 -0.04 6.97 6.84 1s3oA1 GLN 64 HE22 0.01 -0.01 -0.09 -0.04 7.69 7.55 1s3oA1 LYS 65 H 0.05 0.67 0.41 -0.55 8.42 9.00 1s3oA1 LYS 65 HA 0.07 0.07 0.72 -0.75 4.32 4.43 1s3oA1 LYS 65 HB2 0.20 0.01 -0.19 -0.04 1.87 1.85 1s3oA1 LYS 65 HB3 0.16 -0.03 0.08 -0.04 1.79 1.95 1s3oA1 LYS 65 HG2 0.07 0.03 -0.09 -0.04 1.46 1.44 1s3oA1 LYS 65 HG3 0.10 0.02 0.08 -0.04 1.46 1.62 1s3oA1 LYS 65 HD2 0.15 0.00 -0.05 -0.04 1.69 1.75 1s3oA1 LYS 65 HD3 0.09 -0.04 -0.08 -0.04 1.68 1.60 1s3oA1 LYS 65 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.93 1s3oA1 LYS 65 HE3 0.05 0.02 -0.07 -0.04 2.99 2.95 1s3oA1 THR 66 H 0.07 0.22 0.19 -0.55 8.28 8.21 1s3oA1 THR 66 HA -0.06 0.25 1.10 -0.75 4.39 4.92 1s3oA1 THR 66 HB 0.13 -0.02 0.09 -0.04 4.32 4.48 1s3oA1 THR 66 HG23 -0.41 -0.01 -0.23 -0.04 1.22 0.53 1s3oA1 THR 67 H -0.17 0.81 0.38 -0.55 8.28 8.75 1s3oA1 THR 67 HA -0.06 0.11 0.84 -0.75 4.39 4.53 1s3oA1 THR 67 HB -0.24 -0.03 0.13 -0.04 4.32 4.14 1s3oA1 THR 67 HG23 -0.30 0.01 -0.08 -0.04 1.22 0.80 1s3oA1 TRP 68 H 0.15 0.19 0.16 -0.55 7.97 7.93 1s3oA1 TRP 68 HA -0.00 0.25 0.95 -0.75 4.62 5.07 1s3oA1 TRP 68 HB2 -0.03 -0.02 0.14 -0.04 3.23 3.28 1s3oA1 TRP 68 HB3 0.00 0.01 -0.05 -0.04 3.23 3.15 1s3oA1 TRP 68 HD1 -0.01 0.04 -0.07 -0.04 7.22 7.14 1s3oA1 TRP 68 HE1 0.01 0.01 -0.11 -0.04 10.20 10.08 1s3oA1 TRP 68 HE3 0.05 -0.04 -0.18 -0.04 7.59 7.38 1s3oA1 TRP 68 HZ2 0.02 0.00 -0.06 -0.04 7.44 7.37 1s3oA1 TRP 68 HZ3 0.06 -0.11 -0.08 -0.04 7.13 6.96 1s3oA1 TRP 68 HH2 0.03 0.06 -0.03 -0.04 7.19 7.21 1s3oA1 HIS 69 H 0.19 0.50 0.29 -0.55 8.41 8.84 1s3oA1 HIS 69 HA 0.05 0.14 0.73 -0.75 4.63 4.80 1s3oA1 HIS 69 HB2 -0.02 -0.04 0.03 -0.04 3.26 3.19 1s3oA1 HIS 69 HB3 -0.03 -0.01 -0.09 -0.04 3.20 3.03 1s3oA1 HIS 69 HD2 -0.12 0.23 -0.11 -0.04 6.97 6.92 1s3oA1 HIS 69 HE1 -0.03 0.00 -0.10 -0.04 7.75 7.58 1s3oA1 ARG 70 H 0.07 0.22 0.15 -0.55 8.46 8.34 1s3oA1 ARG 70 HA 0.04 0.16 0.81 -0.75 4.34 4.59 1s3oA1 ARG 70 HB2 0.04 0.00 0.10 -0.04 1.90 2.00 1s3oA1 ARG 70 HB3 -0.00 0.00 0.16 -0.04 1.80 1.92 1s3oA1 ARG 70 HG2 0.01 -0.01 -0.10 -0.04 1.67 1.54 1s3oA1 ARG 70 HG3 -0.01 0.08 -0.11 -0.04 1.67 1.59 1s3oA1 ARG 70 HD2 0.04 0.01 -0.14 -0.04 3.22 3.08 1s3oA1 ARG 70 HD3 0.07 -0.02 -0.15 -0.04 3.22 3.08 1s3oA1 ILE 71 H -0.19 0.83 0.40 -0.55 8.25 8.74 1s3oA1 ILE 71 HA -0.21 0.12 0.74 -0.75 4.18 4.07 1s3oA1 ILE 71 HB -1.25 -0.01 0.02 -0.04 1.89 0.60 1s3oA1 ILE 71 HG12 -0.14 0.04 -0.16 -0.04 1.49 1.18 1s3oA1 ILE 71 HG13 -0.17 -0.01 -0.23 -0.04 1.21 0.76 1s3oA1 ILE 71 HG23 -0.39 -0.00 -0.18 -0.04 0.93 0.32 1s3oA1 ILE 71 HD13 -0.13 -0.02 -0.27 -0.04 0.88 0.42 1s3oA1 SER 72 H -0.19 0.56 0.36 -0.55 8.46 8.65 1s3oA1 SER 72 HA -0.28 0.31 1.06 -0.75 4.49 4.83 1s3oA1 SER 72 HB2 -0.21 -0.08 0.07 -0.04 3.95 3.70 1s3oA1 SER 72 HB3 -0.50 0.01 0.03 -0.04 3.93 3.42 1s3oA1 VAL 73 H -0.22 0.59 0.22 -0.55 8.24 8.29 1s3oA1 VAL 73 HA -0.07 0.14 0.80 -0.75 4.13 4.24 1s3oA1 VAL 73 HB -0.01 0.00 -0.02 -0.04 2.12 2.06 1s3oA1 VAL 73 HG13 0.09 0.00 0.02 -0.04 0.97 1.04 1s3oA1 VAL 73 HG23 0.06 0.01 -0.31 -0.04 0.95 0.67 1s3oA1 PHE 74 H 0.12 0.18 0.07 -0.55 8.34 8.15 1s3oA1 PHE 74 HA 0.00 0.22 0.75 -0.75 4.62 4.84 1s3oA1 PHE 74 HB2 -0.00 -0.02 0.03 -0.04 3.15 3.11 1s3oA1 PHE 74 HB3 -0.00 0.03 -0.04 -0.04 3.06 3.01 1s3oA1 PHE 74 HD2 -0.01 0.08 -0.04 -0.04 7.28 7.26 1s3oA1 PHE 74 HE2 -0.01 0.03 -0.05 -0.04 7.38 7.30 1s3oA1 PHE 74 HZ -0.01 0.01 -0.04 -0.04 7.32 7.25 1s3oA1 ARG 75 H 0.13 0.05 0.00 -0.55 8.46 8.10 1s3oA1 ARG 75 HA 0.09 0.12 0.39 -0.75 4.34 4.19 1s3oA1 ARG 75 HB2 0.07 0.02 0.13 -0.04 1.90 2.09 1s3oA1 ARG 75 HB3 0.07 -0.13 -0.05 -0.04 1.80 1.64 1s3oA1 ARG 75 HG2 0.05 0.05 0.10 -0.04 1.67 1.84 1s3oA1 ARG 75 HG3 0.05 0.02 0.10 -0.04 1.67 1.81 1s3oA1 ARG 75 HD2 0.05 -0.06 0.02 -0.04 3.22 3.19 1s3oA1 ARG 75 HD3 0.05 0.04 0.01 -0.04 3.22 3.28 1s3oA1 PRO 76 HA 0.05 -0.00 0.61 -0.51 4.44 4.59 1s3oA1 PRO 76 HB2 0.04 0.02 0.12 -0.04 2.28 2.41 1s3oA1 PRO 76 HB3 0.04 0.07 0.18 -0.04 2.02 2.27 1s3oA1 PRO 76 HG2 0.04 -0.00 0.19 -0.04 2.03 2.21 1s3oA1 PRO 76 HG3 0.03 0.06 0.13 -0.04 2.03 2.22 1s3oA1 PRO 76 HD2 0.06 0.02 0.27 -0.04 3.68 3.98 1s3oA1 PRO 76 HD3 0.07 0.27 0.21 -0.04 3.65 4.16 1s3oA1 GLY 77 H 0.06 0.11 0.16 -0.55 8.43 8.21 1s3oA1 GLY 77 HA2 0.06 0.04 0.37 -0.51 4.01 3.98 1s3oA1 GLY 77 HA3 0.06 0.30 0.90 -0.51 4.01 4.76 1s3oA1 LEU 78 H 0.08 0.34 -0.21 -0.55 8.37 8.02 1s3oA1 LEU 78 HA 0.13 0.02 0.45 -0.75 4.35 4.21 1s3oA1 LEU 78 HB2 0.08 0.06 0.03 -0.04 1.64 1.77 1s3oA1 LEU 78 HB3 0.08 0.06 -0.06 -0.04 1.64 1.68 1s3oA1 LEU 78 HG 0.09 -0.00 -0.22 -0.04 1.64 1.47 1s3oA1 LEU 78 HD13 0.10 -0.02 -0.01 -0.04 0.93 0.96 1s3oA1 LEU 78 HD23 0.05 0.02 -0.32 -0.04 0.89 0.59 1s3oA1 ARG 79 H 0.08 0.45 -0.28 -0.55 8.46 8.16 1s3oA1 ARG 79 HA 0.09 0.10 0.46 -0.75 4.34 4.24 1s3oA1 ARG 79 HB2 0.05 0.19 -0.15 -0.04 1.90 1.95 1s3oA1 ARG 79 HB3 0.06 -0.20 0.04 -0.04 1.80 1.65 1s3oA1 ARG 79 HG2 0.01 -0.05 -0.27 -0.04 1.67 1.31 1s3oA1 ARG 79 HG3 -0.01 -0.08 -0.07 -0.04 1.67 1.47 1s3oA1 ARG 79 HD2 -0.02 -0.12 -0.30 -0.04 3.22 2.73 1s3oA1 ARG 79 HD3 0.03 0.29 -0.11 -0.04 3.22 3.39 1s3oA1 ASP 80 H 0.09 0.08 -0.23 -0.55 8.40 7.80 1s3oA1 ASP 80 HA 0.14 0.06 0.26 -0.75 4.63 4.33 1s3oA1 ASP 80 HB2 0.09 0.19 0.18 -0.04 2.71 3.13 1s3oA1 ASP 80 HB3 0.08 0.02 0.01 -0.04 2.70 2.76 1s3oA1 VAL 81 H 0.16 0.51 0.07 -0.55 8.24 8.43 1s3oA1 VAL 81 HA 0.33 0.06 0.54 -0.75 4.13 4.31 1s3oA1 VAL 81 HB 0.22 -0.03 0.13 -0.04 2.12 2.40 1s3oA1 VAL 81 HG13 0.30 0.01 -0.13 -0.04 0.97 1.12 1s3oA1 VAL 81 HG23 0.18 0.02 0.01 -0.04 0.95 1.12 1s3oA1 ALA 82 H 0.23 0.62 -0.22 -0.55 8.40 8.48 1s3oA1 ALA 82 HA 0.31 -0.05 0.28 -0.75 4.34 4.13 1s3oA1 ALA 82 HB3 0.27 0.03 0.07 -0.04 1.41 1.74 1s3oA1 TYR 83 H 0.25 0.30 -0.38 -0.55 8.29 7.91 1s3oA1 TYR 83 HA 0.04 0.03 0.30 -0.75 4.56 4.18 1s3oA1 TYR 83 HB2 0.04 0.05 0.01 -0.04 3.06 3.13 1s3oA1 TYR 83 HB3 0.01 0.04 0.09 -0.04 2.98 3.08 1s3oA1 TYR 83 HD2 0.01 -0.02 -0.18 -0.04 7.15 6.91 1s3oA1 TYR 83 HE2 0.00 -0.03 -0.20 -0.04 6.85 6.59 1s3oA1 GLN 84 H -0.03 0.47 0.03 -0.55 8.47 8.40 1s3oA1 GLN 84 HA -0.32 0.09 0.59 -0.75 4.36 3.97 1s3oA1 GLN 84 HB2 -0.28 0.08 0.17 -0.04 2.15 2.07 1s3oA1 GLN 84 HB3 -0.88 -0.02 -0.00 -0.04 2.02 1.08 1s3oA1 GLN 84 HG2 -0.23 -0.05 0.02 -0.04 2.40 2.09 1s3oA1 GLN 84 HG3 -0.26 0.01 0.07 -0.04 2.39 2.16 1s3oA1 GLN 84 HE21 0.15 -0.04 -0.04 -0.04 6.97 7.00 1s3oA1 GLN 84 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 1s3oA1 TYR 85 H 0.02 0.47 -0.12 -0.55 8.29 8.11 1s3oA1 TYR 85 HA -0.10 0.20 0.84 -0.75 4.56 4.74 1s3oA1 TYR 85 HB2 -0.16 0.10 0.01 -0.04 3.06 2.98 1s3oA1 TYR 85 HB3 -0.46 -0.09 -0.01 -0.04 2.98 2.39 1s3oA1 TYR 85 HD2 -0.12 0.07 0.04 -0.04 7.15 7.10 1s3oA1 TYR 85 HE2 -0.07 -0.04 -0.02 -0.04 6.85 6.68 1s3oA1 VAL 86 H 0.09 0.52 0.03 -0.55 8.24 8.33 1s3oA1 VAL 86 HA 0.14 0.03 0.68 -0.75 4.13 4.22 1s3oA1 VAL 86 HB -0.30 -0.05 0.08 -0.04 2.12 1.81 1s3oA1 VAL 86 HG13 -0.02 -0.01 0.00 -0.04 0.97 0.90 1s3oA1 VAL 86 HG23 -0.68 0.11 -0.03 -0.04 0.95 0.31 1s3oA1 LYS 87 H -0.02 0.08 0.21 -0.55 8.42 8.13 1s3oA1 LYS 87 HA -0.05 0.16 0.73 -0.75 4.32 4.41 1s3oA1 LYS 87 HB2 -0.01 0.11 -0.20 -0.04 1.87 1.73 1s3oA1 LYS 87 HB3 -0.00 -0.03 -0.09 -0.04 1.79 1.63 1s3oA1 LYS 87 HG2 -0.01 0.01 0.02 -0.04 1.46 1.43 1s3oA1 LYS 87 HG3 -0.03 -0.11 0.12 -0.04 1.46 1.40 1s3oA1 LYS 87 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.57 1s3oA1 LYS 87 HD3 -0.04 -0.06 0.00 -0.04 1.68 1.55 1s3oA1 LYS 87 HE2 -0.09 -0.07 0.03 -0.04 2.99 2.82 1s3oA1 LYS 87 HE3 -0.07 0.16 -0.32 -0.04 2.99 2.71 1s3oA1 LYS 88 H -0.00 0.12 -0.01 -0.55 8.42 7.96 1s3oA1 LYS 88 HA 0.04 0.11 0.43 -0.75 4.32 4.14 1s3oA1 LYS 88 HB2 0.04 -0.15 -0.11 -0.04 1.87 1.61 1s3oA1 LYS 88 HB3 0.02 -0.02 0.07 -0.04 1.79 1.82 1s3oA1 LYS 88 HG2 0.05 0.00 -0.38 -0.04 1.46 1.10 1s3oA1 LYS 88 HG3 0.09 0.09 -0.23 -0.04 1.46 1.37 1s3oA1 LYS 88 HD2 0.06 -0.00 -0.05 -0.04 1.69 1.65 1s3oA1 LYS 88 HD3 0.05 0.06 -0.02 -0.04 1.68 1.73 1s3oA1 LYS 88 HE2 0.02 -0.05 0.01 -0.04 2.99 2.93 1s3oA1 LYS 88 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 1s3oA1 GLY 89 H 0.05 0.46 0.12 -0.55 8.43 8.52 1s3oA1 GLY 89 HA2 0.04 -0.01 0.32 -0.51 4.01 3.86 1s3oA1 GLY 89 HA3 0.03 0.17 0.81 -0.51 4.01 4.51 1s3oA1 SER 90 H 0.02 0.24 -0.27 -0.55 8.46 7.90 1s3oA1 SER 90 HA 0.03 0.02 0.37 -0.75 4.49 4.16 1s3oA1 SER 90 HB2 -0.00 0.02 0.21 -0.04 3.95 4.14 1s3oA1 SER 90 HB3 0.06 0.08 0.04 -0.04 3.93 4.06 1s3oA1 ARG 91 H 0.03 0.12 0.28 -0.55 8.46 8.34 1s3oA1 ARG 91 HA 0.01 0.20 0.75 -0.75 4.34 4.54 1s3oA1 ARG 91 HB2 0.02 0.03 0.19 -0.04 1.90 2.10 1s3oA1 ARG 91 HB3 0.02 -0.00 0.18 -0.04 1.80 1.96 1s3oA1 ARG 91 HG2 0.02 -0.04 -0.02 -0.04 1.67 1.58 1s3oA1 ARG 91 HG3 0.01 -0.02 0.00 -0.04 1.67 1.63 1s3oA1 ARG 91 HD2 0.01 0.02 0.04 -0.04 3.22 3.25 1s3oA1 ARG 91 HD3 0.01 0.02 0.04 -0.04 3.22 3.25 1s3oA1 ILE 92 H 0.00 0.47 0.38 -0.55 8.25 8.55 1s3oA1 ILE 92 HA -0.04 0.13 0.90 -0.75 4.18 4.41 1s3oA1 ILE 92 HB -0.06 0.01 -0.38 -0.04 1.89 1.42 1s3oA1 ILE 92 HG12 -0.36 0.08 -0.02 -0.04 1.49 1.15 1s3oA1 ILE 92 HG13 -0.16 0.09 0.04 -0.04 1.21 1.14 1s3oA1 ILE 92 HG23 -0.03 -0.02 -0.29 -0.04 0.93 0.55 1s3oA1 ILE 92 HD13 -0.39 -0.02 -0.13 -0.04 0.88 0.29 1s3oA1 TYR 93 H 0.02 0.65 0.40 -0.55 8.29 8.81 1s3oA1 TYR 93 HA -0.07 0.33 1.24 -0.75 4.56 5.31 1s3oA1 TYR 93 HB2 -0.06 -0.02 0.05 -0.04 3.06 2.99 1s3oA1 TYR 93 HB3 -0.08 -0.07 0.21 -0.04 2.98 3.00 1s3oA1 TYR 93 HD2 -0.08 -0.06 -0.12 -0.04 7.15 6.85 1s3oA1 TYR 93 HE2 -0.13 -0.03 -0.11 -0.04 6.85 6.54 1s3oA1 LEU 94 H -0.51 0.66 0.40 -0.55 8.37 8.38 1s3oA1 LEU 94 HA -0.25 0.30 0.95 -0.75 4.35 4.60 1s3oA1 LEU 94 HB2 -0.13 0.03 0.20 -0.04 1.64 1.70 1s3oA1 LEU 94 HB3 -0.11 -0.00 -0.14 -0.04 1.64 1.35 1s3oA1 LEU 94 HG -0.09 -0.02 -0.18 -0.04 1.64 1.31 1s3oA1 LEU 94 HD13 -0.08 0.01 -0.25 -0.04 0.93 0.57 1s3oA1 LEU 94 HD23 -0.18 -0.03 -0.41 -0.04 0.89 0.24 1s3oA1 GLU 95 H -0.18 0.44 0.41 -0.55 8.60 8.72 1s3oA1 GLU 95 HA -0.19 0.51 1.14 -0.75 4.29 5.00 1s3oA1 GLU 95 HB2 -0.08 -0.07 0.11 -0.04 2.09 2.00 1s3oA1 GLU 95 HB3 -0.05 0.04 0.12 -0.04 1.99 2.06 1s3oA1 GLU 95 HG2 -0.54 0.08 -0.12 -0.04 2.34 1.72 1s3oA1 GLU 95 HG3 -0.26 -0.07 -0.22 -0.04 2.34 1.75 1s3oA1 GLY 96 H -0.06 0.37 0.35 -0.55 8.43 8.55 1s3oA1 GLY 96 HA2 -0.03 0.13 0.76 -0.51 4.01 4.36 1s3oA1 GLY 96 HA3 -0.06 0.04 0.20 -0.51 4.01 3.68 1s3oA1 LYS 97 H -0.03 0.35 0.27 -0.55 8.42 8.45 1s3oA1 LYS 97 HA -0.03 0.27 0.78 -0.75 4.32 4.58 1s3oA1 LYS 97 HB2 -0.03 -0.08 0.03 -0.04 1.87 1.76 1s3oA1 LYS 97 HB3 -0.04 0.11 0.02 -0.04 1.79 1.84 1s3oA1 LYS 97 HG2 -0.01 0.08 0.07 -0.04 1.46 1.56 1s3oA1 LYS 97 HG3 -0.01 -0.07 -0.03 -0.04 1.46 1.31 1s3oA1 LYS 97 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 1s3oA1 LYS 97 HD3 0.00 -0.04 0.04 -0.04 1.68 1.63 1s3oA1 LYS 97 HE2 -0.02 0.05 -0.00 -0.04 2.99 2.97 1s3oA1 LYS 97 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1s3oA1 ILE 98 H -0.08 0.13 0.03 -0.55 8.25 7.78 1s3oA1 ILE 98 HA -0.16 0.14 0.73 -0.75 4.18 4.14 1s3oA1 ILE 98 HB -0.24 -0.01 0.03 -0.04 1.89 1.63 1s3oA1 ILE 98 HG12 -0.07 0.01 -0.09 -0.04 1.49 1.30 1s3oA1 ILE 98 HG13 -0.07 -0.08 -0.09 -0.04 1.21 0.92 1s3oA1 ILE 98 HG23 -0.42 -0.01 -0.15 -0.04 0.93 0.31 1s3oA1 ILE 98 HD13 -0.00 0.01 -0.03 -0.04 0.88 0.81 1s3oA1 ASP 99 H -0.23 0.73 0.33 -0.55 8.40 8.68 1s3oA1 ASP 99 HA -0.17 0.09 0.72 -0.75 4.63 4.51 1s3oA1 ASP 99 HB2 -0.05 -0.02 -0.04 -0.04 2.71 2.57 1s3oA1 ASP 99 HB3 -0.05 -0.01 0.16 -0.04 2.70 2.77 1s3oA1 TYR 100 H -0.04 0.14 0.06 -0.55 8.29 7.90 1s3oA1 TYR 100 HA -0.01 -0.00 0.56 -0.75 4.56 4.36 1s3oA1 TYR 100 HB2 -0.01 0.09 0.03 -0.04 3.06 3.13 1s3oA1 TYR 100 HB3 -0.03 -0.10 0.09 -0.04 2.98 2.89 1s3oA1 TYR 100 HD2 -0.01 -0.01 -0.01 -0.04 7.15 7.07 1s3oA1 TYR 100 HE2 -0.01 0.04 -0.06 -0.04 6.85 6.78 1s3oA1 GLY 101 H 0.08 -0.24 0.01 -0.55 8.43 7.74 1s3oA1 GLY 101 HA2 0.07 0.35 0.44 -0.51 4.01 4.35 1s3oA1 GLY 101 HA3 -0.01 -0.17 0.31 -0.51 4.01 3.63 1s3oA1 GLU 102 H -0.04 -0.13 0.11 -0.55 8.60 7.99 1s3oA1 GLU 102 HA -0.04 0.09 0.40 -0.75 4.29 3.98 1s3oA1 GLU 102 HB2 0.06 0.22 0.07 -0.04 2.09 2.40 1s3oA1 GLU 102 HB3 0.03 0.00 0.07 -0.04 1.99 2.05 1s3oA1 GLU 102 HG2 0.03 0.00 -0.04 -0.04 2.34 2.29 1s3oA1 GLU 102 HG3 0.11 -0.18 -0.28 -0.04 2.34 1.95 1s3oA1 TYR 103 H -0.20 0.47 0.16 -0.55 8.29 8.17 1s3oA1 TYR 103 HA 0.01 0.20 0.42 -0.75 4.56 4.44 1s3oA1 TYR 103 HB2 0.01 0.06 -0.07 -0.04 3.06 3.02 1s3oA1 TYR 103 HB3 0.02 0.16 -0.05 -0.04 2.98 3.06 1s3oA1 TYR 103 HD2 0.02 0.02 -0.26 -0.04 7.15 6.88 1s3oA1 TYR 103 HE2 0.02 0.02 -0.11 -0.04 6.85 6.74 1s3oA1 MET 104 H 0.13 0.25 -0.03 -0.55 8.47 8.27 1s3oA1 MET 104 HA 0.07 0.06 0.65 -0.75 4.52 4.54 1s3oA1 MET 104 HB2 0.05 0.01 0.14 -0.04 2.15 2.31 1s3oA1 MET 104 HB3 0.04 0.02 0.06 -0.04 2.03 2.11 1s3oA1 MET 104 HG2 0.02 0.01 0.01 -0.04 2.63 2.64 1s3oA1 MET 104 HG3 0.02 0.08 0.05 -0.04 2.56 2.68 1s3oA1 MET 104 HE3 0.02 0.02 -0.05 -0.04 2.10 2.05 1s3oA1 ASP 105 H 0.18 0.11 -0.03 -0.55 8.40 8.12 1s3oA1 ASP 105 HA 0.13 0.04 0.25 -0.75 4.63 4.29 1s3oA1 ASP 105 HB2 0.50 -0.08 0.01 -0.04 2.71 3.09 1s3oA1 ASP 105 HB3 0.15 0.24 0.25 -0.04 2.70 3.31 1s3oA1 LYS 106 H 0.06 0.43 -0.16 -0.55 8.42 8.19 1s3oA1 LYS 106 HA 0.03 0.30 0.90 -0.75 4.32 4.79 1s3oA1 LYS 106 HB2 0.03 0.05 -0.02 -0.04 1.87 1.89 1s3oA1 LYS 106 HB3 0.03 -0.23 0.24 -0.04 1.79 1.78 1s3oA1 LYS 106 HG2 0.01 0.05 -0.11 -0.04 1.46 1.37 1s3oA1 LYS 106 HG3 0.02 0.07 -0.01 -0.04 1.46 1.49 1s3oA1 LYS 106 HD2 0.01 -0.08 0.05 -0.04 1.69 1.64 1s3oA1 LYS 106 HD3 0.01 0.03 0.00 -0.04 1.68 1.68 1s3oA1 LYS 106 HE2 0.01 0.00 0.00 -0.04 2.99 2.97 1s3oA1 LYS 106 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 1s3oA1 ASN 107 H 0.02 0.10 0.15 -0.55 8.53 8.25 1s3oA1 ASN 107 HA 0.01 0.14 0.31 -0.75 4.76 4.47 1s3oA1 ASN 107 HB2 0.01 -0.36 0.20 -0.04 2.88 2.69 1s3oA1 ASN 107 HB3 0.01 0.12 0.07 -0.04 2.79 2.95 1s3oA1 ASN 107 HD21 0.01 0.05 0.05 -0.04 7.03 7.10 1s3oA1 ASN 107 HD22 0.01 0.02 0.05 -0.04 7.74 7.77 1s3oA1 ASN 108 H 0.02 -0.39 -0.10 -0.55 8.53 7.51 1s3oA1 ASN 108 HA 0.02 0.19 0.13 -0.75 4.76 4.35 1s3oA1 ASN 108 HB2 0.01 -0.06 -0.25 -0.04 2.88 2.53 1s3oA1 ASN 108 HB3 0.01 -0.03 -0.04 -0.04 2.79 2.69 1s3oA1 ASN 108 HD21 0.01 0.00 0.02 -0.04 7.03 7.02 1s3oA1 ASN 108 HD22 0.01 -0.07 -0.07 -0.04 7.74 7.57 1s3oA1 VAL 109 H 0.02 -0.04 0.10 -0.55 8.24 7.77 1s3oA1 VAL 109 HA 0.01 0.06 0.46 -0.75 4.13 3.90 1s3oA1 VAL 109 HB 0.02 -0.21 0.27 -0.04 2.12 2.16 1s3oA1 VAL 109 HG13 0.01 0.05 0.00 -0.04 0.97 0.99 1s3oA1 VAL 109 HG23 0.01 0.03 0.10 -0.04 0.95 1.05 1s3oA1 ARG 110 H 0.00 0.13 0.41 -0.55 8.46 8.44 1s3oA1 ARG 110 HA 0.05 -0.32 0.93 -0.75 4.34 4.25 1s3oA1 ARG 110 HB2 -0.04 0.15 0.18 -0.04 1.90 2.14 1s3oA1 ARG 110 HB3 0.01 0.06 0.23 -0.04 1.80 2.05 1s3oA1 ARG 110 HG2 -0.02 -0.09 0.16 -0.04 1.67 1.68 1s3oA1 ARG 110 HG3 -0.05 -0.03 -0.06 -0.04 1.67 1.49 1s3oA1 ARG 110 HD2 -0.01 0.04 0.00 -0.04 3.22 3.21 1s3oA1 ARG 110 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.11 1s3oA1 ARG 111 H -0.23 0.58 0.41 -0.55 8.46 8.67 1s3oA1 ARG 111 HA -0.14 0.16 0.28 -0.75 4.34 3.89 1s3oA1 ARG 111 HB2 -0.08 0.05 0.03 -0.04 1.90 1.85 1s3oA1 ARG 111 HB3 -0.45 0.05 0.14 -0.04 1.80 1.50 1s3oA1 ARG 111 HG2 -0.05 0.05 0.13 -0.04 1.67 1.76 1s3oA1 ARG 111 HG3 -0.13 -0.19 0.30 -0.04 1.67 1.61 1s3oA1 ARG 111 HD2 -0.05 0.12 0.18 -0.04 3.22 3.43 1s3oA1 ARG 111 HD3 -0.04 0.01 0.09 -0.04 3.22 3.24 1s3oA1 GLN 112 H -0.22 0.38 0.28 -0.55 8.47 8.37 1s3oA1 GLN 112 HA -0.23 -0.09 0.66 -0.75 4.36 3.95 1s3oA1 GLN 112 HB2 0.04 -0.33 0.23 -0.04 2.15 2.05 1s3oA1 GLN 112 HB3 -0.08 0.16 -0.10 -0.04 2.02 1.96 1s3oA1 GLN 112 HG2 -0.07 0.02 0.04 -0.04 2.40 2.35 1s3oA1 GLN 112 HG3 0.00 0.02 -0.12 -0.04 2.39 2.25 1s3oA1 GLN 112 HE21 -0.04 0.05 -0.02 -0.04 6.97 6.92 1s3oA1 GLN 112 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.66 1s3oA1 ALA 113 H -0.01 -0.19 0.08 -0.55 8.40 7.73 1s3oA1 ALA 113 HA 0.02 0.14 0.52 -0.75 4.34 4.26 1s3oA1 ALA 113 HB3 0.08 0.06 0.02 -0.04 1.41 1.54 1s3oA1 THR 114 H 0.05 0.13 0.11 -0.55 8.28 8.02 1s3oA1 THR 114 HA -0.01 0.25 0.72 -0.75 4.39 4.60 1s3oA1 THR 114 HB -0.04 -0.01 0.03 -0.04 4.32 4.26 1s3oA1 THR 114 HG23 0.15 -0.05 0.09 -0.04 1.22 1.38 1s3oA1 THR 115 H -0.06 0.66 0.39 -0.55 8.28 8.72 1s3oA1 THR 115 HA -0.03 0.20 0.98 -0.75 4.39 4.80 1s3oA1 THR 115 HB -0.05 0.03 -0.10 -0.04 4.32 4.16 1s3oA1 THR 115 HG23 -0.02 0.01 -0.15 -0.04 1.22 1.02 1s3oA1 ILE 116 H -0.06 0.47 0.24 -0.55 8.25 8.34 1s3oA1 ILE 116 HA -0.08 0.21 0.72 -0.75 4.18 4.28 1s3oA1 ILE 116 HB -0.11 -0.03 0.01 -0.04 1.89 1.72 1s3oA1 ILE 116 HG12 -0.01 -0.00 -0.10 -0.04 1.49 1.33 1s3oA1 ILE 116 HG13 -0.10 0.00 -0.17 -0.04 1.21 0.90 1s3oA1 ILE 116 HG23 -0.10 -0.00 -0.32 -0.04 0.93 0.46 1s3oA1 ILE 116 HD13 -0.04 0.00 -0.25 -0.04 0.88 0.56 1s3oA1 ILE 117 H -0.04 0.50 0.21 -0.55 8.25 8.37 1s3oA1 ILE 117 HA -0.05 0.32 1.17 -0.75 4.18 4.86 1s3oA1 ILE 117 HB 0.15 -0.02 0.10 -0.04 1.89 2.09 1s3oA1 ILE 117 HG12 0.01 0.04 0.15 -0.04 1.49 1.65 1s3oA1 ILE 117 HG13 0.04 -0.04 0.11 -0.04 1.21 1.27 1s3oA1 ILE 117 HG23 0.08 0.02 -0.10 -0.04 0.93 0.90 1s3oA1 ILE 117 HD13 0.07 0.00 0.00 -0.04 0.88 0.92 1s3oA1 ALA 118 H -0.09 0.50 0.20 -0.55 8.40 8.46 1s3oA1 ALA 118 HA -0.06 0.11 0.59 -0.75 4.34 4.23 1s3oA1 ALA 118 HB3 -0.06 -0.01 -0.01 -0.04 1.41 1.29 1s3oA1 ASP 119 H -0.02 0.63 0.50 -0.55 8.40 8.96 1s3oA1 ASP 119 HA 0.02 0.16 0.65 -0.75 4.63 4.71 1s3oA1 ASP 119 HB2 0.02 -0.03 0.22 -0.04 2.71 2.88 1s3oA1 ASP 119 HB3 0.02 0.01 0.15 -0.04 2.70 2.84 1s3oA1 ASN 120 H -0.03 0.24 0.21 -0.55 8.53 8.40 1s3oA1 ASN 120 HA 0.02 0.11 0.75 -0.75 4.76 4.89 1s3oA1 ASN 120 HB2 0.01 0.14 -0.24 -0.04 2.88 2.75 1s3oA1 ASN 120 HB3 -0.02 -0.08 0.07 -0.04 2.79 2.72 1s3oA1 ASN 120 HD21 0.05 0.00 -0.11 -0.04 7.03 6.93 1s3oA1 ASN 120 HD22 0.04 -0.01 0.04 -0.04 7.74 7.77 1s3oA1 ILE 121 H 0.01 0.24 0.12 -0.55 8.25 8.07 1s3oA1 ILE 121 HA -0.10 0.33 1.03 -0.75 4.18 4.69 1s3oA1 ILE 121 HB -0.09 -0.03 0.08 -0.04 1.89 1.80 1s3oA1 ILE 121 HG12 -0.03 0.07 -0.19 -0.04 1.49 1.30 1s3oA1 ILE 121 HG13 0.01 -0.11 -0.33 -0.04 1.21 0.75 1s3oA1 ILE 121 HG23 -0.59 0.00 -0.21 -0.04 0.93 0.09 1s3oA1 ILE 121 HD13 0.13 0.01 -0.12 -0.04 0.88 0.86 1s3oA1 ILE 122 H 0.01 0.76 0.33 -0.55 8.25 8.80 1s3oA1 ILE 122 HA 0.05 0.12 0.92 -0.75 4.18 4.53 1s3oA1 ILE 122 HB 0.12 -0.03 0.15 -0.04 1.89 2.09 1s3oA1 ILE 122 HG12 0.04 0.05 -0.06 -0.04 1.49 1.48 1s3oA1 ILE 122 HG13 0.12 -0.06 -0.24 -0.04 1.21 0.99 1s3oA1 ILE 122 HG23 -0.00 0.00 -0.14 -0.04 0.93 0.75 1s3oA1 ILE 122 HD13 -0.06 0.00 -0.06 -0.04 0.88 0.72 1s3oA1 PHE 123 H 0.27 0.19 0.12 -0.55 8.34 8.37 1s3oA1 PHE 123 HA 0.00 0.16 0.82 -0.75 4.62 4.85 1s3oA1 PHE 123 HB2 -0.05 -0.02 0.13 -0.04 3.15 3.17 1s3oA1 PHE 123 HB3 -0.03 0.06 -0.01 -0.04 3.06 3.03 1s3oA1 PHE 123 HD2 -0.04 0.01 -0.03 -0.04 7.28 7.19 1s3oA1 PHE 123 HE2 -0.00 0.01 -0.20 -0.04 7.38 7.14 1s3oA1 PHE 123 HZ 0.07 -0.01 -0.27 -0.04 7.32 7.07 1s3oA1 LEU 124 H 0.07 0.40 0.14 -0.55 8.37 8.43 1s3oA1 LEU 124 HA 0.03 0.07 0.62 -0.75 4.35 4.31 1s3oA1 LEU 124 HB2 0.02 0.01 0.13 -0.04 1.64 1.77 1s3oA1 LEU 124 HB3 0.01 -0.01 0.01 -0.04 1.64 1.61 1s3oA1 LEU 124 HG 0.03 0.03 -0.13 -0.04 1.64 1.53 1s3oA1 LEU 124 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.80 1s3oA1 LEU 124 HD23 -0.02 -0.00 -0.18 -0.04 0.89 0.65 1s3oA1 SER 125 H 0.03 0.35 0.08 -0.55 8.46 8.38 1s3oA1 SER 125 HA 0.01 0.19 0.58 -0.75 4.49 4.51 1s3oA1 SER 125 HB2 0.01 0.03 -0.07 -0.04 3.95 3.88 1s3oA1 SER 125 HB3 0.00 0.02 0.02 -0.04 3.93 3.92