============================================================================= 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. PHE 2 1.000 29.276 49.166 -87.659 -99.200 -91.000 TYR 34 0.840 27.681 65.884 -73.102 -99.200 -91.000 PHE 39 1.000 21.926 68.526 -69.660 -99.200 -91.000 PHE 41 1.000 28.211 68.327 -67.892 -99.200 -91.000 TYR 57 0.840 22.103 82.434 -69.793 -99.200 -91.000 HIS 58 0.900 19.527 75.561 -61.750 -99.200 -91.000 TYR 62 0.840 30.815 70.102 -62.333 -99.200 -91.000 HIS 66 0.900 19.416 61.576 -54.782 -99.200 -91.000 PHE 67 1.000 24.664 60.615 -61.314 -99.200 -91.000 PHE 75 1.000 6.669 55.598 -80.784 -99.200 -91.000 TRP 82 1.040 16.341 63.731 -56.432 -99.200 -91.000 TRP6 82 1.020 16.508 61.824 -57.820 -99.200 -91.000 HIS 87 0.900 10.556 68.741 -51.578 -99.200 -91.000 TYR 107 0.840 33.053 67.730 -65.193 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hsaA1 GLY 2 HA2 -0.20 0.00 0.21 -0.51 4.01 3.50 3hsaA1 GLY 2 HA3 -0.06 -0.03 0.16 -0.51 4.01 3.57 3hsaA1 PHE 3 H -0.14 0.13 0.11 -0.55 8.34 7.88 3hsaA1 PHE 3 HA 0.00 0.09 0.29 -0.75 4.62 4.25 3hsaA1 PHE 3 HB2 0.00 -0.03 0.12 -0.04 3.15 3.20 3hsaA1 PHE 3 HB3 0.00 0.04 0.02 -0.04 3.06 3.08 3hsaA1 PHE 3 HD2 0.00 0.01 0.06 -0.04 7.28 7.31 3hsaA1 PHE 3 HE2 0.00 0.01 0.02 -0.04 7.38 7.37 3hsaA1 PHE 3 HZ 0.00 0.00 0.02 -0.04 7.32 7.30 3hsaA1 LEU 4 H 0.12 0.04 -0.21 -0.55 8.37 7.77 3hsaA1 LEU 4 HA 0.07 0.17 0.80 -0.75 4.35 4.64 3hsaA1 LEU 4 HB2 0.07 -0.03 0.03 -0.04 1.64 1.68 3hsaA1 LEU 4 HB3 0.05 0.06 0.07 -0.04 1.64 1.77 3hsaA1 LEU 4 HG 0.05 0.02 -0.01 -0.04 1.64 1.66 3hsaA1 LEU 4 HD13 0.04 0.02 0.05 -0.04 0.93 0.99 3hsaA1 LEU 4 HD23 0.09 0.03 -0.27 -0.04 0.89 0.70 3hsaA1 ASP 5 H 0.03 0.27 -0.27 -0.55 8.40 7.89 3hsaA1 ASP 5 HA 0.02 0.02 0.26 -0.75 4.63 4.17 3hsaA1 ASP 5 HB2 -0.01 0.12 0.08 -0.04 2.71 2.87 3hsaA1 ASP 5 HB3 -0.00 0.00 -0.01 -0.04 2.70 2.65 3hsaA1 ALA 6 H 0.02 0.14 -0.19 -0.55 8.40 7.83 3hsaA1 ALA 6 HA 0.01 0.08 0.46 -0.75 4.34 4.14 3hsaA1 ALA 6 HB3 0.01 -0.01 0.05 -0.04 1.41 1.43 3hsaA1 LEU 7 H 0.03 0.06 -0.20 -0.55 8.37 7.72 3hsaA1 LEU 7 HA 0.02 0.01 0.22 -0.75 4.35 3.84 3hsaA1 LEU 7 HB2 0.03 -0.04 0.11 -0.04 1.64 1.69 3hsaA1 LEU 7 HB3 0.03 0.06 0.16 -0.04 1.64 1.85 3hsaA1 LEU 7 HG 0.02 0.11 0.14 -0.04 1.64 1.88 3hsaA1 LEU 7 HD13 0.02 -0.02 0.10 -0.04 0.93 0.99 3hsaA1 LEU 7 HD23 0.02 -0.02 0.07 -0.04 0.89 0.92 3hsaA1 GLY 9 HA2 0.01 -0.14 0.38 -0.51 4.01 3.74 3hsaA1 GLY 9 HA3 -0.00 0.03 0.26 -0.51 4.01 3.79 3hsaA1 ASN 10 H 0.01 0.54 -0.60 -0.55 8.53 7.93 3hsaA1 ASN 10 HA -0.00 -0.02 0.54 -0.75 4.76 4.52 3hsaA1 ASN 10 HB2 0.01 0.10 0.14 -0.04 2.88 3.09 3hsaA1 ASN 10 HB3 0.01 -0.07 0.05 -0.04 2.79 2.74 3hsaA1 ASN 10 HD21 -0.00 -0.06 -0.02 -0.04 7.03 6.90 3hsaA1 ASN 10 HD22 -0.00 0.00 0.02 -0.04 7.74 7.72 3hsaA1 ALA 11 H 0.02 0.58 0.29 -0.55 8.40 8.75 3hsaA1 ALA 11 HA 0.02 0.01 0.36 -0.75 4.34 3.99 3hsaA1 ALA 11 HB3 0.03 -0.03 0.10 -0.04 1.41 1.47 3hsaA1 SER 12 H 0.03 0.15 -0.20 -0.55 8.46 7.89 3hsaA1 SER 12 HA 0.06 0.27 0.94 -0.75 4.49 5.00 3hsaA1 SER 12 HB2 0.15 -0.06 0.28 -0.04 3.95 4.28 3hsaA1 SER 12 HB3 0.11 0.05 0.11 -0.04 3.93 4.16 3hsaA1 GLU 13 H 0.00 0.32 -0.28 -0.55 8.60 8.09 3hsaA1 GLU 13 HA -0.06 0.05 0.57 -0.75 4.29 4.09 3hsaA1 GLU 13 HB2 -0.03 0.16 0.20 -0.04 2.09 2.38 3hsaA1 GLU 13 HB3 -0.01 0.12 0.16 -0.04 1.99 2.22 3hsaA1 GLU 13 HG2 -0.01 -0.07 -0.40 -0.04 2.34 1.82 3hsaA1 GLU 13 HG3 -0.03 -0.01 0.03 -0.04 2.34 2.28 3hsaA1 VAL 14 H -0.03 0.23 0.22 -0.55 8.24 8.11 3hsaA1 VAL 14 HA 0.01 0.14 0.76 -0.75 4.13 4.29 3hsaA1 VAL 14 HB 0.01 -0.05 -0.04 -0.04 2.12 2.00 3hsaA1 VAL 14 HG13 0.02 0.01 -0.16 -0.04 0.97 0.81 3hsaA1 VAL 14 HG23 0.03 0.05 -0.29 -0.04 0.95 0.70 3hsaA1 ASP 15 H 0.01 0.18 0.08 -0.55 8.40 8.12 3hsaA1 ASP 15 HA 0.00 0.03 0.65 -0.75 4.63 4.55 3hsaA1 ASP 15 HB2 0.01 0.04 0.13 -0.04 2.71 2.85 3hsaA1 ASP 15 HB3 0.01 0.06 0.19 -0.04 2.70 2.92 3hsaA1 LEU 16 H 0.01 0.19 0.21 -0.55 8.37 8.23 3hsaA1 LEU 16 HA 0.02 0.12 0.30 -0.75 4.35 4.04 3hsaA1 LEU 16 HB2 0.01 -0.05 0.05 -0.04 1.64 1.62 3hsaA1 LEU 16 HB3 0.02 0.00 -0.09 -0.04 1.64 1.53 3hsaA1 LEU 16 HG 0.01 0.06 0.01 -0.04 1.64 1.68 3hsaA1 LEU 16 HD13 0.03 0.03 -0.27 -0.04 0.93 0.68 3hsaA1 LEU 16 HD23 0.04 -0.03 -0.26 -0.04 0.89 0.60 3hsaA1 GLY 17 H 0.01 0.03 -0.22 -0.55 8.43 7.70 3hsaA1 GLY 17 HA2 0.01 0.09 0.29 -0.51 4.01 3.89 3hsaA1 GLY 17 HA3 0.01 0.03 0.20 -0.51 4.01 3.74 3hsaA1 LEU 19 HA 0.02 -0.06 0.28 -0.75 4.35 3.84 3hsaA1 LEU 19 HB2 0.02 0.08 0.02 -0.04 1.64 1.72 3hsaA1 LEU 19 HB3 0.03 0.03 -0.02 -0.04 1.64 1.63 3hsaA1 LEU 19 HG 0.03 -0.02 -0.17 -0.04 1.64 1.44 3hsaA1 LEU 19 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 3hsaA1 LEU 19 HD23 0.04 0.00 -0.12 -0.04 0.89 0.77 3hsaA1 ALA 20 H 0.02 0.71 -0.67 -0.55 8.40 7.91 3hsaA1 ALA 20 HA 0.01 -0.01 0.38 -0.75 4.34 3.98 3hsaA1 ALA 20 HB3 0.02 0.00 0.11 -0.04 1.41 1.49 3hsaA1 ALA 21 H 0.01 0.53 0.25 -0.55 8.40 8.65 3hsaA1 ALA 21 HA 0.00 0.01 0.34 -0.75 4.34 3.94 3hsaA1 ALA 21 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 3hsaA1 GLU 22 H 0.01 0.13 -0.34 -0.55 8.60 7.85 3hsaA1 GLU 22 HA -0.00 0.09 0.49 -0.75 4.29 4.11 3hsaA1 GLU 22 HB2 0.02 0.09 0.06 -0.04 2.09 2.22 3hsaA1 GLU 22 HB3 0.02 -0.01 0.01 -0.04 1.99 1.97 3hsaA1 GLU 22 HG2 0.01 -0.03 -0.12 -0.04 2.34 2.16 3hsaA1 GLU 22 HG3 0.01 -0.00 -0.05 -0.04 2.34 2.26 3hsaA1 LEU 23 H 0.01 0.68 -0.01 -0.55 8.37 8.50 3hsaA1 LEU 23 HA -0.03 0.07 0.58 -0.75 4.35 4.21 3hsaA1 LEU 23 HB2 0.01 0.07 0.01 -0.04 1.64 1.69 3hsaA1 LEU 23 HB3 -0.00 -0.08 -0.02 -0.04 1.64 1.50 3hsaA1 LEU 23 HG 0.04 0.08 -0.01 -0.04 1.64 1.71 3hsaA1 LEU 23 HD13 0.04 -0.02 -0.11 -0.04 0.93 0.80 3hsaA1 LEU 23 HD23 0.09 -0.00 -0.08 -0.04 0.89 0.85 3hsaA1 SER 24 H -0.01 0.42 -0.27 -0.55 8.46 8.06 3hsaA1 SER 24 HA -0.01 -0.05 0.16 -0.75 4.49 3.84 3hsaA1 SER 24 HB2 -0.01 -0.08 0.06 -0.04 3.95 3.88 3hsaA1 SER 24 HB3 -0.00 0.14 0.11 -0.04 3.93 4.13 3hsaA1 PRO 25 HA -0.03 0.02 0.40 -0.51 4.44 4.33 3hsaA1 PRO 25 HB2 -0.06 0.04 -0.04 -0.04 2.28 2.18 3hsaA1 PRO 25 HB3 -0.04 -0.06 0.08 -0.04 2.02 1.96 3hsaA1 PRO 25 HG2 -0.04 0.05 0.03 -0.04 2.03 2.03 3hsaA1 PRO 25 HG3 -0.02 -0.05 0.03 -0.04 2.03 1.94 3hsaA1 PRO 25 HD2 -0.04 0.22 -0.42 -0.04 3.68 3.40 3hsaA1 PRO 25 HD3 -0.02 0.14 -0.15 -0.04 3.65 3.57 3hsaA1 ILE 26 H -0.06 0.58 -0.24 -0.55 8.25 7.98 3hsaA1 ILE 26 HA -0.05 0.14 0.87 -0.75 4.18 4.39 3hsaA1 ILE 26 HB -0.09 -0.06 0.13 -0.04 1.89 1.83 3hsaA1 ILE 26 HG12 -0.12 0.10 0.05 -0.04 1.49 1.48 3hsaA1 ILE 26 HG13 -0.07 0.02 -0.17 -0.04 1.21 0.94 3hsaA1 ILE 26 HG23 -0.13 -0.02 -0.13 -0.04 0.93 0.61 3hsaA1 ILE 26 HD13 -0.23 -0.03 -0.04 -0.04 0.88 0.55 3hsaA1 LEU 27 H -0.03 0.40 -0.13 -0.55 8.37 8.06 3hsaA1 LEU 27 HA -0.02 0.06 0.68 -0.75 4.35 4.31 3hsaA1 LEU 27 HB2 -0.01 0.09 0.02 -0.04 1.64 1.69 3hsaA1 LEU 27 HB3 -0.00 -0.03 -0.03 -0.04 1.64 1.54 3hsaA1 LEU 27 HG -0.02 0.18 -0.32 -0.04 1.64 1.45 3hsaA1 LEU 27 HD13 0.00 -0.02 -0.18 -0.04 0.93 0.69 3hsaA1 LEU 27 HD23 -0.01 -0.01 -0.18 -0.04 0.89 0.65 3hsaA1 GLY 28 H -0.01 0.07 0.09 -0.55 8.43 8.03 3hsaA1 GLY 28 HA2 -0.01 0.07 0.47 -0.51 4.01 4.04 3hsaA1 GLY 28 HA3 -0.00 -0.02 0.27 -0.51 4.01 3.75 3hsaA1 ASP 29 H -0.00 0.11 0.15 -0.55 8.40 8.11 3hsaA1 ASP 29 HA 0.00 0.19 0.47 -0.75 4.63 4.54 3hsaA1 ASP 29 HB2 0.00 -0.05 0.05 -0.04 2.71 2.68 3hsaA1 ASP 29 HB3 0.00 0.01 0.10 -0.04 2.70 2.78 3hsaA1 ASN 30 H 0.01 -0.00 -0.27 -0.55 8.53 7.72 3hsaA1 ASN 30 HA 0.02 0.19 0.68 -0.75 4.76 4.90 3hsaA1 ASN 30 HB2 0.02 -0.02 0.05 -0.04 2.88 2.89 3hsaA1 ASN 30 HB3 0.02 0.03 0.16 -0.04 2.79 2.96 3hsaA1 ASN 30 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.97 3hsaA1 ASN 30 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 3hsaA1 GLU 31 H 0.01 0.49 -0.60 -0.55 8.60 7.96 3hsaA1 GLU 31 HA 0.03 0.10 0.85 -0.75 4.29 4.52 3hsaA1 GLU 31 HB2 0.01 -0.13 -0.12 -0.04 2.09 1.81 3hsaA1 GLU 31 HB3 0.01 0.17 0.03 -0.04 1.99 2.16 3hsaA1 GLU 31 HG2 0.02 0.02 -0.19 -0.04 2.34 2.15 3hsaA1 GLU 31 HG3 0.02 -0.03 0.04 -0.04 2.34 2.33 3hsaA1 GLU 32 H 0.05 0.12 0.20 -0.55 8.60 8.43 3hsaA1 GLU 32 HA 0.03 0.19 0.82 -0.75 4.29 4.58 3hsaA1 GLU 32 HB2 0.04 0.10 0.04 -0.04 2.09 2.23 3hsaA1 GLU 32 HB3 0.04 0.03 -0.08 -0.04 1.99 1.93 3hsaA1 GLU 32 HG2 0.06 -0.04 -0.01 -0.04 2.34 2.31 3hsaA1 GLU 32 HG3 0.07 -0.02 -0.14 -0.04 2.34 2.22 3hsaA1 LEU 33 H 0.04 0.13 0.11 -0.55 8.37 8.10 3hsaA1 LEU 33 HA 0.07 0.11 0.65 -0.75 4.35 4.43 3hsaA1 LEU 33 HB2 0.04 -0.03 0.01 -0.04 1.64 1.61 3hsaA1 LEU 33 HB3 0.06 0.04 -0.09 -0.04 1.64 1.61 3hsaA1 LEU 33 HG 0.03 -0.03 -0.01 -0.04 1.64 1.58 3hsaA1 LEU 33 HD13 0.03 0.04 -0.19 -0.04 0.93 0.77 3hsaA1 LEU 33 HD23 0.03 -0.00 -0.19 -0.04 0.89 0.68 3hsaA1 GLN 34 H 0.13 0.68 0.39 -0.55 8.47 9.13 3hsaA1 GLN 34 HA 0.09 0.11 0.91 -0.75 4.36 4.72 3hsaA1 GLN 34 HB2 0.25 0.15 -0.05 -0.04 2.15 2.47 3hsaA1 GLN 34 HB3 0.18 -0.06 -0.05 -0.04 2.02 2.05 3hsaA1 GLN 34 HG2 0.11 -0.02 -0.18 -0.04 2.40 2.26 3hsaA1 GLN 34 HG3 0.13 0.02 -0.48 -0.04 2.39 2.02 3hsaA1 GLN 34 HE21 0.13 0.01 -0.04 -0.04 6.97 7.04 3hsaA1 GLN 34 HE22 0.10 -0.04 -0.08 -0.04 7.69 7.62 3hsaA1 LEU 35 H 0.21 0.54 0.39 -0.55 8.37 8.97 3hsaA1 LEU 35 HA 0.04 0.13 0.77 -0.75 4.35 4.53 3hsaA1 LEU 35 HB2 0.25 -0.02 -0.01 -0.04 1.64 1.82 3hsaA1 LEU 35 HB3 0.01 0.03 0.04 -0.04 1.64 1.68 3hsaA1 LEU 35 HG 0.10 -0.01 -0.42 -0.04 1.64 1.27 3hsaA1 LEU 35 HD13 0.07 0.00 -0.06 -0.04 0.93 0.90 3hsaA1 LEU 35 HD23 -0.03 0.01 0.06 -0.04 0.89 0.89 3hsaA1 ALA 36 H -0.08 0.28 0.24 -0.55 8.40 8.29 3hsaA1 ALA 36 HA 0.29 0.28 0.82 -0.75 4.34 4.98 3hsaA1 ALA 36 HB3 0.07 -0.00 0.01 -0.04 1.41 1.45 3hsaA1 TYR 37 H 0.41 0.68 0.27 -0.55 8.29 9.10 3hsaA1 TYR 37 HA 0.09 0.44 0.80 -0.75 4.56 5.13 3hsaA1 TYR 37 HB2 0.13 -0.03 0.12 -0.04 3.06 3.25 3hsaA1 TYR 37 HB3 0.04 -0.00 0.12 -0.04 2.98 3.10 3hsaA1 TYR 37 HD2 0.21 -0.02 -0.09 -0.04 7.15 7.20 3hsaA1 TYR 37 HE2 -0.09 -0.06 -0.12 -0.04 6.85 6.54 3hsaA1 VAL 40 HA 0.04 -0.05 0.26 -0.75 4.13 3.63 3hsaA1 VAL 40 HB 0.02 -0.04 -0.01 -0.04 2.12 2.05 3hsaA1 VAL 40 HG13 0.03 -0.02 0.00 -0.04 0.97 0.95 3hsaA1 VAL 40 HG23 0.03 0.04 0.06 -0.04 0.95 1.04 3hsaA1 ARG 41 H 0.04 0.19 0.22 -0.55 8.46 8.36 3hsaA1 ARG 41 HA -0.01 0.19 0.94 -0.75 4.34 4.71 3hsaA1 ARG 41 HB2 -0.03 -0.04 0.19 -0.04 1.90 1.98 3hsaA1 ARG 41 HB3 -0.01 -0.02 -0.10 -0.04 1.80 1.63 3hsaA1 ARG 41 HG2 0.01 0.02 0.08 -0.04 1.67 1.74 3hsaA1 ARG 41 HG3 -0.02 0.05 -0.05 -0.04 1.67 1.61 3hsaA1 ARG 41 HD2 -0.02 0.05 0.04 -0.04 3.22 3.25 3hsaA1 ARG 41 HD3 -0.03 -0.04 0.02 -0.04 3.22 3.14 3hsaA1 ASP 42 H 0.04 0.29 0.22 -0.55 8.40 8.40 3hsaA1 ASP 42 HA -0.11 0.29 1.06 -0.75 4.63 5.12 3hsaA1 ASP 42 HB2 -0.06 -0.00 -0.00 -0.04 2.71 2.60 3hsaA1 ASP 42 HB3 -0.45 -0.00 -0.14 -0.04 2.70 2.07 3hsaA1 LEU 43 H -0.13 0.74 0.34 -0.55 8.37 8.77 3hsaA1 LEU 43 HA 0.10 0.29 0.86 -0.75 4.35 4.85 3hsaA1 LEU 43 HB2 -0.01 0.00 0.02 -0.04 1.64 1.61 3hsaA1 LEU 43 HB3 -0.07 -0.02 0.22 -0.04 1.64 1.73 3hsaA1 LEU 43 HG 0.02 -0.02 -0.25 -0.04 1.64 1.35 3hsaA1 LEU 43 HD13 0.07 0.03 -0.03 -0.04 0.93 0.96 3hsaA1 LEU 43 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 3hsaA1 PHE 44 H 0.42 0.71 0.16 -0.55 8.34 9.08 3hsaA1 PHE 44 HA -0.16 0.14 0.80 -0.75 4.62 4.65 3hsaA1 PHE 44 HB2 0.21 -0.08 0.17 -0.04 3.15 3.41 3hsaA1 PHE 44 HB3 -0.26 -0.00 -0.07 -0.04 3.06 2.68 3hsaA1 PHE 44 HD2 -0.07 0.09 -0.08 -0.04 7.28 7.17 3hsaA1 PHE 44 HE2 -0.04 0.05 -0.14 -0.04 7.38 7.21 3hsaA1 PHE 44 HZ -0.05 0.04 -0.17 -0.04 7.32 7.10 3hsaA1 VAL 45 H -0.16 0.68 0.19 -0.55 8.24 8.39 3hsaA1 VAL 45 HA 0.10 0.13 1.02 -0.75 4.13 4.62 3hsaA1 VAL 45 HB -0.05 -0.01 0.24 -0.04 2.12 2.25 3hsaA1 VAL 45 HG13 0.03 -0.01 -0.15 -0.04 0.97 0.80 3hsaA1 VAL 45 HG23 0.01 0.01 -0.14 -0.04 0.95 0.79 3hsaA1 PHE 46 H 0.35 0.66 0.27 -0.55 8.34 9.06 3hsaA1 PHE 46 HA -0.00 0.19 0.99 -0.75 4.62 5.05 3hsaA1 PHE 46 HB2 0.13 -0.11 0.18 -0.04 3.15 3.30 3hsaA1 PHE 46 HB3 -0.26 0.09 0.01 -0.04 3.06 2.86 3hsaA1 PHE 46 HD2 0.06 0.04 -0.18 -0.04 7.28 7.16 3hsaA1 PHE 46 HE2 0.02 -0.00 -0.15 -0.04 7.38 7.21 3hsaA1 PHE 46 HZ -0.11 0.01 -0.13 -0.04 7.32 7.06 3hsaA1 THR 47 H 0.00 0.82 0.33 -0.55 8.28 8.88 3hsaA1 THR 47 HA 0.09 0.04 1.06 -0.75 4.39 4.83 3hsaA1 THR 47 HB 0.03 -0.07 0.04 -0.04 4.32 4.28 3hsaA1 THR 47 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.08 3hsaA1 SER 48 H 0.10 0.31 0.24 -0.55 8.46 8.57 3hsaA1 SER 48 HA 0.26 0.11 0.37 -0.75 4.49 4.47 3hsaA1 SER 48 HB2 0.12 0.01 0.14 -0.04 3.95 4.18 3hsaA1 SER 48 HB3 0.12 0.01 0.12 -0.04 3.93 4.14 3hsaA1 ARG 50 HA -1.06 -0.05 0.26 -0.75 4.34 2.74 3hsaA1 ARG 50 HB2 -0.28 0.06 -0.33 -0.04 1.90 1.31 3hsaA1 ARG 50 HB3 -0.24 -0.06 -0.13 -0.04 1.80 1.33 3hsaA1 ARG 50 HG2 -0.12 -0.07 -0.06 -0.04 1.67 1.39 3hsaA1 ARG 50 HG3 -0.16 -0.04 -0.17 -0.04 1.67 1.26 3hsaA1 ARG 50 HD2 -0.10 0.03 -0.20 -0.04 3.22 2.91 3hsaA1 ARG 50 HD3 -0.09 0.00 -0.13 -0.04 3.22 2.97 3hsaA1 LEU 51 H -0.62 0.54 0.16 -0.55 8.37 7.91 3hsaA1 LEU 51 HA -0.40 0.22 0.88 -0.75 4.35 4.30 3hsaA1 LEU 51 HB2 -0.20 -0.01 0.04 -0.04 1.64 1.43 3hsaA1 LEU 51 HB3 -0.25 0.07 0.17 -0.04 1.64 1.59 3hsaA1 LEU 51 HG -0.30 -0.04 -0.38 -0.04 1.64 0.88 3hsaA1 LEU 51 HD13 -0.72 0.02 -0.18 -0.04 0.93 0.01 3hsaA1 LEU 51 HD23 -0.07 -0.00 -0.11 -0.04 0.89 0.67 3hsaA1 ILE 52 H -0.23 0.69 0.25 -0.55 8.25 8.42 3hsaA1 ILE 52 HA -0.13 0.29 0.90 -0.75 4.18 4.49 3hsaA1 ILE 52 HB -0.06 -0.05 0.11 -0.04 1.89 1.86 3hsaA1 ILE 52 HG12 -0.07 -0.01 -0.18 -0.04 1.49 1.20 3hsaA1 ILE 52 HG13 -0.11 0.03 -0.29 -0.04 1.21 0.81 3hsaA1 ILE 52 HG23 0.04 -0.01 -0.28 -0.04 0.93 0.64 3hsaA1 ILE 52 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.68 3hsaA1 LEU 53 H -0.17 0.75 0.20 -0.55 8.37 8.60 3hsaA1 LEU 53 HA -0.36 0.22 0.87 -0.75 4.35 4.33 3hsaA1 LEU 53 HB2 -0.34 -0.01 -0.02 -0.04 1.64 1.23 3hsaA1 LEU 53 HB3 -0.22 -0.05 0.14 -0.04 1.64 1.47 3hsaA1 LEU 53 HG -0.36 -0.01 -0.14 -0.04 1.64 1.09 3hsaA1 LEU 53 HD13 -1.21 0.03 -0.13 -0.04 0.93 -0.42 3hsaA1 LEU 53 HD23 -0.28 -0.01 -0.10 -0.04 0.89 0.46 3hsaA1 ILE 54 H -0.23 0.75 0.37 -0.55 8.25 8.59 3hsaA1 ILE 54 HA -0.25 0.48 1.16 -0.75 4.18 4.81 3hsaA1 ILE 54 HB -0.15 -0.07 0.15 -0.04 1.89 1.78 3hsaA1 ILE 54 HG12 -0.11 -0.01 -0.14 -0.04 1.49 1.19 3hsaA1 ILE 54 HG13 -0.09 0.02 -0.38 -0.04 1.21 0.72 3hsaA1 ILE 54 HG23 -0.45 0.00 -0.09 -0.04 0.93 0.35 3hsaA1 ILE 54 HD13 0.05 -0.02 -0.09 -0.04 0.88 0.78 3hsaA1 ASP 55 H -0.22 0.49 0.26 -0.55 8.40 8.38 3hsaA1 ASP 55 HA -0.13 0.20 0.53 -0.75 4.63 4.47 3hsaA1 ASP 55 HB2 -0.10 0.20 0.22 -0.04 2.71 2.99 3hsaA1 ASP 55 HB3 -0.15 -0.01 -0.15 -0.04 2.70 2.35 3hsaA1 GLN 57 HA -0.05 -0.03 0.19 -0.75 4.36 3.73 3hsaA1 GLN 57 HB2 -0.05 0.05 -0.04 -0.04 2.15 2.06 3hsaA1 GLN 57 HB3 -0.05 -0.16 0.07 -0.04 2.02 1.84 3hsaA1 GLN 57 HG2 -0.06 0.01 -0.11 -0.04 2.40 2.19 3hsaA1 GLN 57 HG3 -0.08 0.05 -0.71 -0.04 2.39 1.61 3hsaA1 GLN 57 HE21 -0.07 0.00 -0.06 -0.04 6.97 6.80 3hsaA1 GLN 57 HE22 -0.08 0.02 -0.09 -0.04 7.69 7.49 3hsaA1 GLY 58 H -0.03 0.06 0.07 -0.55 8.43 7.98 3hsaA1 GLY 58 HA2 -0.02 -0.00 0.38 -0.51 4.01 3.85 3hsaA1 GLY 58 HA3 -0.02 0.17 0.68 -0.51 4.01 4.32 3hsaA1 VAL 59 H -0.02 0.15 0.15 -0.55 8.24 7.97 3hsaA1 VAL 59 HA -0.02 0.09 0.34 -0.75 4.13 3.80 3hsaA1 VAL 59 HB -0.01 0.03 0.07 -0.04 2.12 2.17 3hsaA1 VAL 59 HG13 -0.01 0.00 0.08 -0.04 0.97 1.00 3hsaA1 VAL 59 HG23 -0.01 0.01 0.01 -0.04 0.95 0.92 3hsaA1 THR 60 H -0.02 0.03 -0.29 -0.55 8.28 7.45 3hsaA1 THR 60 HA -0.01 0.24 0.86 -0.75 4.39 4.72 3hsaA1 THR 60 HB -0.01 0.03 0.16 -0.04 4.32 4.47 3hsaA1 THR 60 HG23 -0.01 -0.02 -0.11 -0.04 1.22 1.04 3hsaA1 GLY 61 H -0.02 0.35 -0.47 -0.55 8.43 7.74 3hsaA1 GLY 61 HA2 -0.03 0.25 0.07 -0.51 4.01 3.80 3hsaA1 GLY 61 HA3 -0.02 0.02 0.18 -0.51 4.01 3.68 3hsaA1 VAL 64 HA -0.12 0.12 0.18 -0.75 4.13 3.56 3hsaA1 VAL 64 HB 0.00 -0.09 0.03 -0.04 2.12 2.03 3hsaA1 VAL 64 HG13 -0.45 -0.01 -0.14 -0.04 0.97 0.33 3hsaA1 VAL 64 HG23 -0.04 -0.01 0.07 -0.04 0.95 0.93 3hsaA1 SER 65 H -0.20 0.76 0.33 -0.55 8.46 8.81 3hsaA1 SER 65 HA -0.04 0.09 0.89 -0.75 4.49 4.68 3hsaA1 SER 65 HB2 -0.08 -0.02 -0.01 -0.04 3.95 3.80 3hsaA1 SER 65 HB3 -0.12 0.02 0.11 -0.04 3.93 3.91 3hsaA1 TYR 66 H 0.15 0.19 0.09 -0.55 8.29 8.17 3hsaA1 TYR 66 HA -0.04 0.19 0.73 -0.75 4.56 4.69 3hsaA1 TYR 66 HB2 -0.03 -0.03 0.17 -0.04 3.06 3.13 3hsaA1 TYR 66 HB3 -0.04 0.00 -0.02 -0.04 2.98 2.89 3hsaA1 TYR 66 HD2 -0.03 0.01 -0.08 -0.04 7.15 7.01 3hsaA1 TYR 66 HE2 -0.03 0.02 -0.10 -0.04 6.85 6.71 3hsaA1 HIS 67 H 0.04 0.80 0.13 -0.55 8.41 8.83 3hsaA1 HIS 67 HA -0.04 0.08 0.82 -0.75 4.63 4.74 3hsaA1 HIS 67 HB2 -0.08 -0.03 -0.02 -0.04 3.26 3.09 3hsaA1 HIS 67 HB3 -0.12 0.01 0.19 -0.04 3.20 3.24 3hsaA1 HIS 67 HD2 -0.05 0.06 -0.08 -0.04 6.97 6.86 3hsaA1 HIS 67 HE1 -0.06 -0.02 -0.04 -0.04 7.75 7.58 3hsaA1 SER 68 H 0.14 0.18 0.17 -0.55 8.46 8.40 3hsaA1 SER 68 HA -0.09 0.21 0.78 -0.75 4.49 4.64 3hsaA1 SER 68 HB2 0.01 -0.04 0.17 -0.04 3.95 4.06 3hsaA1 SER 68 HB3 -0.05 -0.00 -0.05 -0.04 3.93 3.79 3hsaA1 ILE 69 H -0.21 0.89 0.26 -0.55 8.25 8.64 3hsaA1 ILE 69 HA -0.12 0.17 0.88 -0.75 4.18 4.36 3hsaA1 ILE 69 HB -0.25 -0.03 0.15 -0.04 1.89 1.73 3hsaA1 ILE 69 HG12 -0.49 0.00 -0.18 -0.04 1.49 0.79 3hsaA1 ILE 69 HG13 -0.61 -0.04 -0.50 -0.04 1.21 0.02 3hsaA1 ILE 69 HG23 -0.09 0.01 -0.21 -0.04 0.93 0.60 3hsaA1 ILE 69 HD13 -0.43 -0.02 -0.11 -0.04 0.88 0.28 3hsaA1 PRO 70 HA -0.26 0.03 0.56 -0.51 4.44 4.26 3hsaA1 PRO 70 HB2 -0.02 0.08 0.08 -0.04 2.28 2.38 3hsaA1 PRO 70 HB3 -0.04 -0.00 0.11 -0.04 2.02 2.05 3hsaA1 PRO 70 HG2 -0.02 0.00 0.08 -0.04 2.03 2.05 3hsaA1 PRO 70 HG3 -0.06 0.01 0.03 -0.04 2.03 1.97 3hsaA1 PRO 70 HD2 -0.04 0.10 0.21 -0.04 3.68 3.90 3hsaA1 PRO 70 HD3 -0.06 0.23 -0.12 -0.04 3.65 3.66 3hsaA1 TYR 71 H -0.17 0.12 0.18 -0.55 8.29 7.87 3hsaA1 TYR 71 HA 0.04 0.06 -0.00 -0.75 4.56 3.90 3hsaA1 TYR 71 HB2 0.09 -0.01 0.18 -0.04 3.06 3.28 3hsaA1 TYR 71 HB3 0.12 0.16 0.04 -0.04 2.98 3.26 3hsaA1 TYR 71 HD2 0.08 -0.00 -0.00 -0.04 7.15 7.18 3hsaA1 TYR 71 HE2 -0.04 0.02 -0.41 -0.04 6.85 6.38 3hsaA1 ALA 73 HA 0.07 -0.14 0.31 -0.75 4.34 3.83 3hsaA1 ALA 73 HB3 0.03 -0.02 0.09 -0.04 1.41 1.48 3hsaA1 ILE 74 H 0.13 0.68 0.32 -0.55 8.25 8.82 3hsaA1 ILE 74 HA 0.14 0.03 0.72 -0.75 4.18 4.32 3hsaA1 ILE 74 HB 0.18 0.16 0.23 -0.04 1.89 2.42 3hsaA1 ILE 74 HG12 0.07 -0.07 -0.12 -0.04 1.49 1.34 3hsaA1 ILE 74 HG13 0.10 0.10 -0.20 -0.04 1.21 1.16 3hsaA1 ILE 74 HG23 0.21 -0.04 -0.18 -0.04 0.93 0.87 3hsaA1 ILE 74 HD13 0.16 -0.02 -0.07 -0.04 0.88 0.90 3hsaA1 VAL 75 H 0.23 0.76 0.41 -0.55 8.24 9.08 3hsaA1 VAL 75 HA 0.17 0.12 0.52 -0.75 4.13 4.19 3hsaA1 VAL 75 HB 0.34 -0.01 0.02 -0.04 2.12 2.43 3hsaA1 VAL 75 HG13 0.14 -0.03 -0.12 -0.04 0.97 0.93 3hsaA1 VAL 75 HG23 0.14 0.00 -0.10 -0.04 0.95 0.96 3hsaA1 HIS 76 H 0.32 0.32 0.30 -0.55 8.41 8.79 3hsaA1 HIS 76 HA 0.14 0.15 0.38 -0.75 4.63 4.54 3hsaA1 HIS 76 HB2 -0.11 -0.04 0.15 -0.04 3.26 3.22 3hsaA1 HIS 76 HB3 -0.06 0.14 0.07 -0.04 3.20 3.30 3hsaA1 HIS 76 HD2 -0.65 0.01 -0.10 -0.04 6.97 6.19 3hsaA1 HIS 76 HE1 -0.78 0.02 -0.07 -0.04 7.75 6.87 3hsaA1 PHE 77 H -0.01 0.30 0.20 -0.55 8.34 8.27 3hsaA1 PHE 77 HA 0.37 0.10 0.72 -0.75 4.62 5.06 3hsaA1 PHE 77 HB2 0.10 0.04 0.08 -0.04 3.15 3.34 3hsaA1 PHE 77 HB3 0.14 0.10 -0.14 -0.04 3.06 3.12 3hsaA1 PHE 77 HD2 0.10 0.01 -0.30 -0.04 7.28 7.05 3hsaA1 PHE 77 HE2 0.06 0.03 -0.10 -0.04 7.38 7.32 3hsaA1 PHE 77 HZ 0.04 -0.03 -0.07 -0.04 7.32 7.22 3hsaA1 GLN 78 H 0.30 0.34 0.23 -0.55 8.47 8.80 3hsaA1 GLN 78 HA 0.15 0.13 0.85 -0.75 4.36 4.73 3hsaA1 GLN 78 HB2 0.42 0.01 -0.18 -0.04 2.15 2.37 3hsaA1 GLN 78 HB3 0.32 0.02 0.00 -0.04 2.02 2.31 3hsaA1 GLN 78 HG2 0.13 0.03 -0.32 -0.04 2.40 2.20 3hsaA1 GLN 78 HG3 0.13 0.01 0.05 -0.04 2.39 2.53 3hsaA1 GLN 78 HE21 0.16 -0.03 -0.08 -0.04 6.97 6.98 3hsaA1 GLN 78 HE22 0.12 0.02 -0.16 -0.04 7.69 7.62 3hsaA1 VAL 79 H 0.10 0.24 0.20 -0.55 8.24 8.23 3hsaA1 VAL 79 HA 0.06 0.39 0.91 -0.75 4.13 4.73 3hsaA1 VAL 79 HB 0.08 -0.05 0.07 -0.04 2.12 2.18 3hsaA1 VAL 79 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.77 3hsaA1 VAL 79 HG23 0.09 -0.01 -0.14 -0.04 0.95 0.85 3hsaA1 GLU 80 H 0.03 0.55 0.29 -0.55 8.60 8.93 3hsaA1 GLU 80 HA 0.04 0.08 0.86 -0.75 4.29 4.51 3hsaA1 GLU 80 HB2 0.05 -0.03 -0.16 -0.04 2.09 1.91 3hsaA1 GLU 80 HB3 0.03 0.01 0.03 -0.04 1.99 2.02 3hsaA1 GLU 80 HG2 0.02 0.33 -0.09 -0.04 2.34 2.57 3hsaA1 GLU 80 HG3 0.03 -0.09 0.10 -0.04 2.34 2.35 3hsaA1 THR 81 H 0.03 0.07 0.15 -0.55 8.28 7.97 3hsaA1 THR 81 HA 0.02 0.26 0.63 -0.75 4.39 4.55 3hsaA1 THR 81 HB 0.02 -0.10 0.11 -0.04 4.32 4.31 3hsaA1 THR 81 HG23 0.02 0.05 -0.13 -0.04 1.22 1.13 3hsaA1 ALA 82 H 0.02 0.71 -0.09 -0.55 8.40 8.49 3hsaA1 ALA 82 HA 0.00 0.11 0.58 -0.75 4.34 4.28 3hsaA1 ALA 82 HB3 -0.00 -0.02 -0.29 -0.04 1.41 1.06 3hsaA1 GLY 83 H -0.03 0.08 0.01 -0.55 8.43 7.94 3hsaA1 GLY 83 HA2 -0.07 -0.00 0.37 -0.51 4.01 3.80 3hsaA1 GLY 83 HA3 -0.04 0.21 0.61 -0.51 4.01 4.29 3hsaA1 THR 84 H -0.23 0.16 0.13 -0.55 8.28 7.79 3hsaA1 THR 84 HA -0.12 0.08 0.32 -0.75 4.39 3.92 3hsaA1 THR 84 HB -0.87 -0.01 0.06 -0.04 4.32 3.46 3hsaA1 THR 84 HG23 -0.15 0.01 -0.03 -0.04 1.22 1.01 3hsaA1 PHE 85 H -0.25 0.05 -0.23 -0.55 8.34 7.35 3hsaA1 PHE 85 HA 0.01 0.13 0.57 -0.75 4.62 4.57 3hsaA1 PHE 85 HB2 0.01 0.05 0.01 -0.04 3.15 3.18 3hsaA1 PHE 85 HB3 0.00 0.02 0.12 -0.04 3.06 3.16 3hsaA1 PHE 85 HD2 0.00 0.07 -0.06 -0.04 7.28 7.26 3hsaA1 PHE 85 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 3hsaA1 PHE 85 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.27 3hsaA1 ASP 86 H 0.04 0.35 -0.58 -0.55 8.40 7.66 3hsaA1 ASP 86 HA 0.03 0.21 0.02 -0.75 4.63 4.14 3hsaA1 ASP 86 HB2 0.06 0.11 -0.13 -0.04 2.71 2.72 3hsaA1 ASP 86 HB3 0.04 -0.06 0.11 -0.04 2.70 2.75 3hsaA1 ASP 88 HA 0.03 0.02 0.50 -0.75 4.63 4.43 3hsaA1 ASP 88 HB2 0.01 -0.13 -0.14 -0.04 2.71 2.41 3hsaA1 ASP 88 HB3 0.02 0.16 0.16 -0.04 2.70 2.99 3hsaA1 ALA 89 H 0.01 0.65 0.32 -0.55 8.40 8.83 3hsaA1 ALA 89 HA 0.01 0.24 0.84 -0.75 4.34 4.69 3hsaA1 ALA 89 HB3 0.01 -0.03 -0.07 -0.04 1.41 1.28 3hsaA1 GLU 90 H 0.01 0.66 0.27 -0.55 8.60 8.99 3hsaA1 GLU 90 HA 0.00 0.14 0.90 -0.75 4.29 4.57 3hsaA1 GLU 90 HB2 -0.00 -0.02 -0.06 -0.04 2.09 1.97 3hsaA1 GLU 90 HB3 0.00 0.01 0.04 -0.04 1.99 2.01 3hsaA1 GLU 90 HG2 -0.02 -0.02 -0.21 -0.04 2.34 2.04 3hsaA1 GLU 90 HG3 -0.02 0.09 0.02 -0.04 2.34 2.38 3hsaA1 LEU 91 H 0.00 0.25 0.06 -0.55 8.37 8.14 3hsaA1 LEU 91 HA 0.03 0.28 0.82 -0.75 4.35 4.72 3hsaA1 LEU 91 HB2 -0.01 -0.06 -0.04 -0.04 1.64 1.49 3hsaA1 LEU 91 HB3 0.03 0.04 0.03 -0.04 1.64 1.70 3hsaA1 LEU 91 HG 0.02 0.15 -0.19 -0.04 1.64 1.58 3hsaA1 LEU 91 HD13 0.05 0.02 -0.02 -0.04 0.93 0.94 3hsaA1 LEU 91 HD23 0.05 -0.01 -0.14 -0.04 0.89 0.76 3hsaA1 LEU 93 HA 0.08 -0.08 0.40 -0.75 4.35 4.00 3hsaA1 LEU 93 HB2 -0.08 -0.01 0.11 -0.04 1.64 1.62 3hsaA1 LEU 93 HB3 -0.00 0.00 -0.12 -0.04 1.64 1.48 3hsaA1 LEU 93 HG 0.03 -0.04 -0.11 -0.04 1.64 1.48 3hsaA1 LEU 93 HD13 0.04 0.01 -0.11 -0.04 0.93 0.82 3hsaA1 LEU 93 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.81 3hsaA1 TRP 94 H 0.32 0.52 0.29 -0.55 7.97 8.56 3hsaA1 TRP 94 HA -0.05 0.12 0.82 -0.75 4.62 4.76 3hsaA1 TRP 94 HB2 -0.53 -0.07 0.19 -0.04 3.23 2.77 3hsaA1 TRP 94 HB3 -0.05 0.03 -0.03 -0.04 3.23 3.15 3hsaA1 TRP 94 HD1 0.03 0.11 -0.27 -0.04 7.22 7.06 3hsaA1 TRP 94 HE1 0.05 0.07 -0.02 -0.04 10.20 10.25 3hsaA1 TRP 94 HE3 -0.46 0.11 -0.35 -0.04 7.59 6.84 3hsaA1 TRP 94 HZ2 0.04 -0.02 -0.07 -0.04 7.44 7.35 3hsaA1 TRP 94 HZ3 -0.04 -0.09 -0.27 -0.04 7.13 6.69 3hsaA1 TRP 94 HH2 0.02 -0.03 -0.11 -0.04 7.19 7.03 3hsaA1 ILE 95 H 0.09 0.21 0.21 -0.55 8.25 8.22 3hsaA1 ILE 95 HA 0.11 0.00 0.98 -0.75 4.18 4.52 3hsaA1 ILE 95 HB 0.06 0.00 0.09 -0.04 1.89 2.00 3hsaA1 ILE 95 HG12 -0.02 0.00 -0.06 -0.04 1.49 1.37 3hsaA1 ILE 95 HG13 -0.06 0.00 -0.06 -0.04 1.21 1.05 3hsaA1 ILE 95 HG23 0.05 0.03 -0.02 -0.04 0.93 0.95 3hsaA1 ILE 95 HD13 0.01 0.02 -0.33 -0.04 0.88 0.54 3hsaA1 SER 96 H 0.10 0.77 0.33 -0.55 8.46 9.12 3hsaA1 SER 96 HA 0.12 -0.06 0.41 -0.75 4.49 4.21 3hsaA1 SER 96 HB2 0.09 0.10 0.16 -0.04 3.95 4.26 3hsaA1 SER 96 HB3 0.07 0.02 0.20 -0.04 3.93 4.18 3hsaA1 GLY 97 H 0.10 0.09 0.15 -0.55 8.43 8.23 3hsaA1 GLY 97 HA2 0.08 -0.06 0.35 -0.51 4.01 3.87 3hsaA1 GLY 97 HA3 0.07 0.14 0.63 -0.51 4.01 4.34 3hsaA1 GLN 98 H 0.13 0.66 -0.12 -0.55 8.47 8.60 3hsaA1 GLN 98 HA 0.08 0.07 0.89 -0.75 4.36 4.65 3hsaA1 GLN 98 HB2 0.08 0.07 0.17 -0.04 2.15 2.42 3hsaA1 GLN 98 HB3 -0.00 0.00 0.06 -0.04 2.02 2.04 3hsaA1 GLN 98 HG2 0.06 0.07 -0.23 -0.04 2.40 2.26 3hsaA1 GLN 98 HG3 0.04 0.01 -0.03 -0.04 2.39 2.37 3hsaA1 GLN 98 HE21 0.02 -0.05 -0.04 -0.04 6.97 6.86 3hsaA1 GLN 98 HE22 0.04 0.04 -0.15 -0.04 7.69 7.58 3hsaA1 HIS 99 H 0.11 0.12 0.14 -0.55 8.41 8.24 3hsaA1 HIS 99 HA 0.20 0.00 0.50 -0.75 4.63 4.58 3hsaA1 HIS 99 HB2 0.12 0.00 0.08 -0.04 3.26 3.41 3hsaA1 HIS 99 HB3 0.09 -0.01 0.04 -0.04 3.20 3.27 3hsaA1 HIS 99 HD2 0.08 0.00 -0.09 -0.04 6.97 6.91 3hsaA1 HIS 99 HE1 0.03 0.00 0.04 -0.04 7.75 7.78 3hsaA1 GLU 100 H -0.24 0.03 -0.11 -0.55 8.60 7.74 3hsaA1 GLU 100 HA 0.08 0.20 0.78 -0.75 4.29 4.60 3hsaA1 GLU 100 HB2 -0.17 -0.05 0.02 -0.04 2.09 1.85 3hsaA1 GLU 100 HB3 -0.10 0.16 -0.02 -0.04 1.99 1.99 3hsaA1 GLU 100 HG2 -0.39 -0.12 -0.04 -0.04 2.34 1.75 3hsaA1 GLU 100 HG3 -0.09 0.01 -0.02 -0.04 2.34 2.20 3hsaA1 PRO 101 HA -0.63 0.14 0.46 -0.51 4.44 3.89 3hsaA1 PRO 101 HB2 -0.87 0.28 -0.33 -0.04 2.28 1.32 3hsaA1 PRO 101 HB3 -2.56 -0.06 -0.15 -0.04 2.02 -0.79 3hsaA1 PRO 101 HG2 -0.34 0.00 -0.09 -0.04 2.03 1.56 3hsaA1 PRO 101 HG3 -0.47 -0.01 -0.07 -0.04 2.03 1.45 3hsaA1 PRO 101 HD2 -0.08 0.01 0.16 -0.04 3.68 3.73 3hsaA1 PRO 101 HD3 0.09 0.17 0.14 -0.04 3.65 4.01 3hsaA1 LEU 102 H -0.27 0.59 0.33 -0.55 8.37 8.48 3hsaA1 LEU 102 HA -0.13 -0.01 0.72 -0.75 4.35 4.18 3hsaA1 LEU 102 HB2 -0.13 0.12 0.25 -0.04 1.64 1.83 3hsaA1 LEU 102 HB3 -0.10 -0.00 -0.02 -0.04 1.64 1.48 3hsaA1 LEU 102 HG -0.04 -0.02 0.07 -0.04 1.64 1.60 3hsaA1 LEU 102 HD13 -0.12 -0.00 -0.04 -0.04 0.93 0.72 3hsaA1 LEU 102 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 3hsaA1 VAL 103 H -0.11 0.13 0.06 -0.55 8.24 7.77 3hsaA1 VAL 103 HA -0.13 0.50 0.78 -0.75 4.13 4.52 3hsaA1 VAL 103 HB -0.08 -0.06 0.05 -0.04 2.12 1.99 3hsaA1 VAL 103 HG13 -0.06 -0.01 -0.04 -0.04 0.97 0.82 3hsaA1 VAL 103 HG23 -0.16 0.04 -0.27 -0.04 0.95 0.52 3hsaA1 GLU 105 HA 0.02 -0.01 0.40 -0.75 4.29 3.94 3hsaA1 GLU 105 HB2 0.00 -0.03 0.08 -0.04 2.09 2.10 3hsaA1 GLU 105 HB3 0.02 -0.03 0.11 -0.04 1.99 2.05 3hsaA1 GLU 105 HG2 0.02 0.02 -0.09 -0.04 2.34 2.25 3hsaA1 GLU 105 HG3 0.00 -0.01 0.04 -0.04 2.34 2.33 3hsaA1 LEU 106 H 0.01 0.60 0.19 -0.55 8.37 8.63 3hsaA1 LEU 106 HA 0.03 0.28 0.67 -0.75 4.35 4.58 3hsaA1 LEU 106 HB2 -0.01 -0.08 0.02 -0.04 1.64 1.53 3hsaA1 LEU 106 HB3 -0.03 -0.04 -0.02 -0.04 1.64 1.50 3hsaA1 LEU 106 HG -0.01 -0.06 -0.30 -0.04 1.64 1.23 3hsaA1 LEU 106 HD13 -0.07 -0.02 -0.16 -0.04 0.93 0.64 3hsaA1 LEU 106 HD23 -0.10 0.08 -0.22 -0.04 0.89 0.61 3hsaA1 ARG 108 HA 0.03 -0.12 0.23 -0.75 4.34 3.72 3hsaA1 ARG 108 HB2 0.03 0.12 0.16 -0.04 1.90 2.17 3hsaA1 ARG 108 HB3 0.04 -0.01 0.02 -0.04 1.80 1.80 3hsaA1 ARG 108 HG2 0.03 -0.08 0.02 -0.04 1.67 1.60 3hsaA1 ARG 108 HG3 0.03 -0.03 0.05 -0.04 1.67 1.67 3hsaA1 ARG 108 HD2 0.03 0.10 -0.03 -0.04 3.22 3.28 3hsaA1 ARG 108 HD3 0.03 -0.04 -0.03 -0.04 3.22 3.14 3hsaA1 GLY 109 H 0.03 0.11 0.09 -0.55 8.43 8.12 3hsaA1 GLY 109 HA2 0.03 -0.05 0.37 -0.51 4.01 3.85 3hsaA1 GLY 109 HA3 0.03 0.22 0.82 -0.51 4.01 4.57 3hsaA1 THR 110 H 0.03 0.14 -0.21 -0.55 8.28 7.69 3hsaA1 THR 110 HA 0.05 0.20 0.71 -0.75 4.39 4.59 3hsaA1 THR 110 HB 0.08 -0.06 0.04 -0.04 4.32 4.34 3hsaA1 THR 110 HG23 0.05 0.06 -0.18 -0.04 1.22 1.11 3hsaA1 ASP 111 H 0.10 0.22 0.05 -0.55 8.40 8.22 3hsaA1 ASP 111 HA 0.06 0.08 0.47 -0.75 4.63 4.48 3hsaA1 ASP 111 HB2 0.09 0.14 0.16 -0.04 2.71 3.06 3hsaA1 ASP 111 HB3 0.30 0.05 0.22 -0.04 2.70 3.23 3hsaA1 VAL 112 H 0.02 0.49 0.15 -0.55 8.24 8.35 3hsaA1 VAL 112 HA -0.06 0.14 0.23 -0.75 4.13 3.69 3hsaA1 VAL 112 HB 0.00 -0.05 0.05 -0.04 2.12 2.09 3hsaA1 VAL 112 HG13 -0.01 0.02 -0.19 -0.04 0.97 0.74 3hsaA1 VAL 112 HG23 0.01 0.07 -0.19 -0.04 0.95 0.79 3hsaA1 VAL 113 H 0.00 0.10 -0.00 -0.55 8.24 7.79 3hsaA1 VAL 113 HA -0.01 0.00 0.44 -0.75 4.13 3.80 3hsaA1 VAL 113 HB 0.00 0.00 0.02 -0.04 2.12 2.10 3hsaA1 VAL 113 HG13 0.01 -0.01 0.02 -0.04 0.97 0.95 3hsaA1 VAL 113 HG23 0.01 0.01 -0.05 -0.04 0.95 0.88 3hsaA1 GLY 114 H 0.02 0.02 -0.38 -0.55 8.43 7.54 3hsaA1 GLY 114 HA2 0.01 0.07 0.28 -0.51 4.01 3.86 3hsaA1 GLY 114 HA3 0.10 0.05 0.25 -0.51 4.01 3.90 3hsaA1 ILE 115 H -0.16 0.35 -0.23 -0.55 8.25 7.67 3hsaA1 ILE 115 HA -0.80 0.07 0.32 -0.75 4.18 3.01 3hsaA1 ILE 115 HB -0.78 0.07 0.07 -0.04 1.89 1.21 3hsaA1 ILE 115 HG12 -0.58 -0.03 -0.05 -0.04 1.49 0.79 3hsaA1 ILE 115 HG13 -1.57 -0.02 -0.03 -0.04 1.21 -0.45 3hsaA1 ILE 115 HG23 -0.32 0.03 -0.11 -0.04 0.93 0.49 3hsaA1 ILE 115 HD13 -1.07 -0.00 -0.07 -0.04 0.88 -0.30 3hsaA1 GLN 116 H -0.14 0.27 -0.37 -0.55 8.47 7.68 3hsaA1 GLN 116 HA -0.11 0.03 0.34 -0.75 4.36 3.87 3hsaA1 GLN 116 HB2 -0.03 0.14 0.13 -0.04 2.15 2.36 3hsaA1 GLN 116 HB3 0.04 -0.07 0.08 -0.04 2.02 2.03 3hsaA1 GLN 116 HG2 0.02 -0.04 -0.04 -0.04 2.40 2.30 3hsaA1 GLN 116 HG3 -0.06 0.15 0.01 -0.04 2.39 2.45 3hsaA1 GLN 116 HE21 0.01 -0.06 -0.14 -0.04 6.97 6.75 3hsaA1 GLN 116 HE22 -0.02 0.18 -0.27 -0.04 7.69 7.54 3hsaA1 THR 118 HA -0.21 -0.11 0.30 -0.75 4.39 3.62 3hsaA1 THR 118 HB -0.53 0.07 0.05 -0.04 4.32 3.86 3hsaA1 THR 118 HG23 -0.65 -0.02 -0.14 -0.04 1.22 0.37 3hsaA1 ILE 119 H -0.26 0.63 -0.67 -0.55 8.25 7.40 3hsaA1 ILE 119 HA -0.05 0.01 0.37 -0.75 4.18 3.75 3hsaA1 ILE 119 HB -0.37 0.08 0.11 -0.04 1.89 1.67 3hsaA1 ILE 119 HG12 0.10 -0.05 -0.04 -0.04 1.49 1.45 3hsaA1 ILE 119 HG13 -0.12 0.18 0.01 -0.04 1.21 1.24 3hsaA1 ILE 119 HG23 -0.92 -0.02 -0.17 -0.04 0.93 -0.22 3hsaA1 ILE 119 HD13 -0.15 -0.03 -0.12 -0.04 0.88 0.54 3hsaA1 ALA 120 H -0.11 0.62 0.20 -0.55 8.40 8.56 3hsaA1 ALA 120 HA 0.16 0.02 0.45 -0.75 4.34 4.21 3hsaA1 ALA 120 HB3 0.10 -0.00 0.03 -0.04 1.41 1.49 3hsaA1 ARG 121 H -0.12 0.18 -0.31 -0.55 8.46 7.65 3hsaA1 ARG 121 HA -0.13 -0.00 0.32 -0.75 4.34 3.78 3hsaA1 ARG 121 HB2 -0.20 -0.05 0.07 -0.04 1.90 1.68 3hsaA1 ARG 121 HB3 -0.39 0.21 0.11 -0.04 1.80 1.68 3hsaA1 ARG 121 HG2 -0.49 0.04 -0.21 -0.04 1.67 0.97 3hsaA1 ARG 121 HG3 -0.22 -0.06 0.02 -0.04 1.67 1.37 3hsaA1 ARG 121 HD2 -0.43 0.04 -0.04 -0.04 3.22 2.76 3hsaA1 ARG 121 HD3 -0.25 -0.05 -0.03 -0.04 3.22 2.85 3hsaA1 TYR 122 H -0.12 0.51 -0.13 -0.55 8.29 8.00 3hsaA1 TYR 122 HA -0.28 0.07 0.51 -0.75 4.56 4.11 3hsaA1 TYR 122 HB2 -0.39 0.07 0.07 -0.04 3.06 2.77 3hsaA1 TYR 122 HB3 -1.39 -0.03 -0.07 -0.04 2.98 1.45 3hsaA1 TYR 122 HD2 -0.50 0.09 -0.04 -0.04 7.15 6.65 3hsaA1 TYR 122 HE2 -0.12 -0.04 -0.07 -0.04 6.85 6.57 3hsaA1 ALA 123 H 0.01 0.57 -0.02 -0.55 8.40 8.42 3hsaA1 ALA 123 HA 0.14 0.14 0.68 -0.75 4.34 4.55 3hsaA1 ALA 123 HB3 0.13 -0.01 0.06 -0.04 1.41 1.55 3hsaA1 LEU 124 H 0.05 0.43 -0.18 -0.55 8.37 8.12 3hsaA1 LEU 124 HA 0.08 0.11 0.46 -0.75 4.35 4.24 3hsaA1 LEU 124 HB2 0.04 0.11 0.08 -0.04 1.64 1.83 3hsaA1 LEU 124 HB3 0.05 -0.11 0.05 -0.04 1.64 1.59 3hsaA1 LEU 124 HG 0.20 0.00 0.03 -0.04 1.64 1.83 3hsaA1 LEU 124 HD13 0.12 -0.04 0.00 -0.04 0.93 0.97 3hsaA1 LEU 124 HD23 0.12 -0.00 -0.08 -0.04 0.89 0.89 3hsaA1 GLY 125 H -0.01 0.10 -0.44 -0.55 8.43 7.53