============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 24 0.840 28.167 93.811 -57.415 -99.200 -91.000 PHE 29 1.000 22.634 90.176 -53.074 -99.200 -91.000 PHE 31 1.000 29.147 89.499 -53.589 -99.200 -91.000 TYR 47 0.840 24.051 95.227 -40.350 -99.200 -91.000 HIS 48 0.900 20.457 85.910 -44.686 -99.200 -91.000 TYR 52 0.840 31.803 85.011 -50.232 -99.200 -91.000 HIS 56 0.900 20.215 75.262 -56.740 -99.200 -91.000 PHE 57 1.000 25.666 80.978 -59.159 -99.200 -91.000 PHE 65 1.000 11.582 95.413 -74.702 -99.200 -91.000 TRP 72 1.040 17.224 77.564 -54.744 -99.200 -91.000 TRP6 72 1.020 17.338 78.137 -57.019 -99.200 -91.000 HIS 77 0.900 12.355 73.978 -49.492 -99.200 -91.000 TYR 97 0.840 34.063 87.394 -53.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hsaD1 GLU 13 HA 0.01 -0.16 0.20 -0.75 4.29 3.58 3hsaD1 VAL 14 H 0.01 0.04 0.06 -0.55 8.24 7.80 3hsaD1 VAL 14 HA 0.01 0.24 0.62 -0.75 4.13 4.24 3hsaD1 VAL 14 HB -0.01 -0.04 0.05 -0.04 2.12 2.09 3hsaD1 VAL 14 HG13 -0.05 -0.02 0.05 -0.04 0.97 0.91 3hsaD1 VAL 14 HG23 0.01 0.01 -0.21 -0.04 0.95 0.73 3hsaD1 ASP 15 H 0.00 0.06 -0.14 -0.55 8.40 7.78 3hsaD1 ASP 15 HA -0.01 -0.01 0.51 -0.75 4.63 4.37 3hsaD1 ASP 15 HB2 -0.00 -0.00 0.09 -0.04 2.71 2.75 3hsaD1 ASP 15 HB3 0.00 0.10 0.08 -0.04 2.70 2.83 3hsaD1 LEU 16 H -0.01 0.12 0.20 -0.55 8.37 8.14 3hsaD1 LEU 16 HA -0.00 0.16 0.22 -0.75 4.35 3.97 3hsaD1 LEU 16 HB2 -0.00 -0.08 0.07 -0.04 1.64 1.60 3hsaD1 LEU 16 HB3 0.00 0.00 -0.12 -0.04 1.64 1.48 3hsaD1 LEU 16 HG -0.01 0.05 -0.03 -0.04 1.64 1.61 3hsaD1 LEU 16 HD13 0.01 0.06 -0.23 -0.04 0.93 0.73 3hsaD1 LEU 16 HD23 0.02 -0.02 -0.31 -0.04 0.89 0.53 3hsaD1 GLY 17 H -0.00 0.02 -0.24 -0.55 8.43 7.66 3hsaD1 GLY 17 HA2 -0.00 0.08 0.26 -0.51 4.01 3.84 3hsaD1 GLY 17 HA3 -0.00 0.02 0.20 -0.51 4.01 3.72 3hsaD1 LEU 19 HA -0.01 -0.05 0.26 -0.75 4.35 3.79 3hsaD1 LEU 19 HB2 -0.01 0.03 0.00 -0.04 1.64 1.62 3hsaD1 LEU 19 HB3 -0.03 -0.05 -0.08 -0.04 1.64 1.44 3hsaD1 LEU 19 HG 0.00 0.07 -0.07 -0.04 1.64 1.61 3hsaD1 LEU 19 HD13 0.01 0.02 -0.14 -0.04 0.93 0.78 3hsaD1 LEU 19 HD23 0.01 0.01 -0.00 -0.04 0.89 0.86 3hsaD1 ALA 20 H -0.01 0.64 -0.85 -0.55 8.40 7.63 3hsaD1 ALA 20 HA -0.03 -0.01 0.45 -0.75 4.34 3.99 3hsaD1 ALA 20 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 3hsaD1 ALA 21 H -0.01 0.54 0.26 -0.55 8.40 8.64 3hsaD1 ALA 21 HA -0.01 0.00 0.38 -0.75 4.34 3.96 3hsaD1 ALA 21 HB3 0.00 -0.01 0.02 -0.04 1.41 1.39 3hsaD1 GLU 22 H -0.01 0.13 -0.32 -0.55 8.60 7.86 3hsaD1 GLU 22 HA 0.02 0.04 0.45 -0.75 4.29 4.04 3hsaD1 GLU 22 HB2 0.02 -0.05 0.03 -0.04 2.09 2.05 3hsaD1 GLU 22 HB3 -0.01 0.12 0.08 -0.04 1.99 2.14 3hsaD1 GLU 22 HG2 0.06 0.02 -0.26 -0.04 2.34 2.11 3hsaD1 GLU 22 HG3 0.09 -0.04 0.01 -0.04 2.34 2.36 3hsaD1 LEU 23 H -0.06 0.60 -0.08 -0.55 8.37 8.28 3hsaD1 LEU 23 HA -0.18 0.11 0.48 -0.75 4.35 4.01 3hsaD1 LEU 23 HB2 -0.10 0.06 0.01 -0.04 1.64 1.57 3hsaD1 LEU 23 HB3 -0.18 -0.09 -0.02 -0.04 1.64 1.31 3hsaD1 LEU 23 HG -0.16 0.07 -0.03 -0.04 1.64 1.49 3hsaD1 LEU 23 HD13 -0.14 -0.02 -0.13 -0.04 0.93 0.60 3hsaD1 LEU 23 HD23 -0.62 -0.00 -0.13 -0.04 0.89 0.09 3hsaD1 SER 24 H -0.04 0.45 -0.23 -0.55 8.46 8.10 3hsaD1 SER 24 HA -0.03 0.00 0.29 -0.75 4.49 3.99 3hsaD1 SER 24 HB2 -0.01 0.00 0.12 -0.04 3.95 4.02 3hsaD1 SER 24 HB3 -0.01 0.00 0.00 -0.04 3.93 3.88 3hsaD1 PRO 25 HA -0.01 0.04 0.34 -0.51 4.44 4.30 3hsaD1 PRO 25 HB2 0.01 0.06 -0.07 -0.04 2.28 2.24 3hsaD1 PRO 25 HB3 0.01 -0.04 0.08 -0.04 2.02 2.02 3hsaD1 PRO 25 HG2 0.01 0.07 0.02 -0.04 2.03 2.10 3hsaD1 PRO 25 HG3 0.00 -0.04 0.05 -0.04 2.03 2.00 3hsaD1 PRO 25 HD2 -0.01 0.27 -0.33 -0.04 3.68 3.56 3hsaD1 PRO 25 HD3 -0.01 0.14 -0.01 -0.04 3.65 3.72 3hsaD1 ILE 26 H -0.04 0.47 -0.31 -0.55 8.25 7.82 3hsaD1 ILE 26 HA -0.01 0.15 0.87 -0.75 4.18 4.43 3hsaD1 ILE 26 HB -0.01 -0.06 0.11 -0.04 1.89 1.88 3hsaD1 ILE 26 HG12 -0.11 -0.02 -0.01 -0.04 1.49 1.31 3hsaD1 ILE 26 HG13 -0.12 0.35 -0.03 -0.04 1.21 1.37 3hsaD1 ILE 26 HG23 0.05 -0.02 -0.10 -0.04 0.93 0.81 3hsaD1 ILE 26 HD13 -0.21 -0.03 -0.11 -0.04 0.88 0.49 3hsaD1 LEU 27 H -0.04 0.36 -0.09 -0.55 8.37 8.06 3hsaD1 LEU 27 HA -0.05 -0.01 0.63 -0.75 4.35 4.16 3hsaD1 LEU 27 HB2 -0.03 0.11 0.09 -0.04 1.64 1.77 3hsaD1 LEU 27 HB3 -0.03 0.01 0.02 -0.04 1.64 1.60 3hsaD1 LEU 27 HG -0.07 0.16 -0.28 -0.04 1.64 1.41 3hsaD1 LEU 27 HD13 -0.04 -0.01 -0.12 -0.04 0.93 0.73 3hsaD1 LEU 27 HD23 -0.08 -0.02 -0.14 -0.04 0.89 0.61 3hsaD1 GLY 28 H -0.03 0.05 0.10 -0.55 8.43 8.00 3hsaD1 GLY 28 HA2 -0.01 0.12 0.49 -0.51 4.01 4.10 3hsaD1 GLY 28 HA3 -0.01 -0.04 0.30 -0.51 4.01 3.74 3hsaD1 ASP 29 H -0.00 0.08 0.11 -0.55 8.40 8.05 3hsaD1 ASP 29 HA -0.00 0.19 0.25 -0.75 4.63 4.31 3hsaD1 ASP 29 HB2 0.00 -0.05 0.12 -0.04 2.71 2.74 3hsaD1 ASP 29 HB3 0.00 0.01 0.01 -0.04 2.70 2.69 3hsaD1 ASN 30 H 0.01 0.04 -0.17 -0.55 8.53 7.87 3hsaD1 ASN 30 HA 0.01 0.24 0.77 -0.75 4.76 5.03 3hsaD1 ASN 30 HB2 0.01 -0.01 0.09 -0.04 2.88 2.93 3hsaD1 ASN 30 HB3 0.01 0.02 0.13 -0.04 2.79 2.91 3hsaD1 ASN 30 HD21 0.01 0.01 -0.09 -0.04 7.03 6.92 3hsaD1 ASN 30 HD22 0.01 0.00 -0.04 -0.04 7.74 7.67 3hsaD1 GLU 31 H 0.00 0.40 -0.39 -0.55 8.60 8.07 3hsaD1 GLU 31 HA 0.02 0.10 0.72 -0.75 4.29 4.38 3hsaD1 GLU 31 HB2 -0.00 -0.09 -0.08 -0.04 2.09 1.88 3hsaD1 GLU 31 HB3 -0.01 0.14 0.02 -0.04 1.99 2.10 3hsaD1 GLU 31 HG2 -0.02 0.03 -0.30 -0.04 2.34 2.01 3hsaD1 GLU 31 HG3 0.00 -0.03 -0.01 -0.04 2.34 2.26 3hsaD1 GLU 32 H 0.04 0.11 0.20 -0.55 8.60 8.40 3hsaD1 GLU 32 HA 0.01 0.22 0.98 -0.75 4.29 4.75 3hsaD1 GLU 32 HB2 0.05 -0.05 -0.00 -0.04 2.09 2.05 3hsaD1 GLU 32 HB3 0.03 0.12 -0.07 -0.04 1.99 2.03 3hsaD1 GLU 32 HG2 0.02 0.05 -0.17 -0.04 2.34 2.19 3hsaD1 GLU 32 HG3 0.02 -0.01 -0.40 -0.04 2.34 1.91 3hsaD1 LEU 33 H 0.01 0.14 0.11 -0.55 8.37 8.09 3hsaD1 LEU 33 HA 0.03 0.12 0.61 -0.75 4.35 4.35 3hsaD1 LEU 33 HB2 0.01 -0.05 0.08 -0.04 1.64 1.64 3hsaD1 LEU 33 HB3 0.02 0.03 -0.14 -0.04 1.64 1.51 3hsaD1 LEU 33 HG -0.02 0.05 -0.13 -0.04 1.64 1.50 3hsaD1 LEU 33 HD13 -0.03 -0.01 -0.16 -0.04 0.93 0.69 3hsaD1 LEU 33 HD23 -0.02 0.01 -0.23 -0.04 0.89 0.61 3hsaD1 GLN 34 H 0.10 0.66 0.42 -0.55 8.47 9.10 3hsaD1 GLN 34 HA 0.07 0.14 1.01 -0.75 4.36 4.83 3hsaD1 GLN 34 HB2 0.23 0.14 -0.05 -0.04 2.15 2.43 3hsaD1 GLN 34 HB3 0.17 -0.06 -0.06 -0.04 2.02 2.02 3hsaD1 GLN 34 HG2 0.09 -0.03 -0.17 -0.04 2.40 2.25 3hsaD1 GLN 34 HG3 0.11 0.01 -0.56 -0.04 2.39 1.91 3hsaD1 GLN 34 HE21 0.12 0.01 -0.04 -0.04 6.97 7.02 3hsaD1 GLN 34 HE22 0.08 -0.04 -0.08 -0.04 7.69 7.62 3hsaD1 LEU 35 H 0.17 0.49 0.38 -0.55 8.37 8.86 3hsaD1 LEU 35 HA 0.01 0.12 0.72 -0.75 4.35 4.45 3hsaD1 LEU 35 HB2 0.24 -0.02 0.01 -0.04 1.64 1.84 3hsaD1 LEU 35 HB3 -0.03 0.00 0.04 -0.04 1.64 1.60 3hsaD1 LEU 35 HG 0.12 -0.03 -0.51 -0.04 1.64 1.18 3hsaD1 LEU 35 HD13 0.11 0.00 -0.06 -0.04 0.93 0.94 3hsaD1 LEU 35 HD23 -0.02 0.01 0.08 -0.04 0.89 0.91 3hsaD1 ALA 36 H -0.14 0.26 0.20 -0.55 8.40 8.18 3hsaD1 ALA 36 HA 0.19 0.33 0.98 -0.75 4.34 5.09 3hsaD1 ALA 36 HB3 0.03 0.03 -0.03 -0.04 1.41 1.39 3hsaD1 TYR 37 H 0.35 0.71 0.23 -0.55 8.29 9.02 3hsaD1 TYR 37 HA 0.05 0.19 0.79 -0.75 4.56 4.84 3hsaD1 TYR 37 HB2 0.09 0.03 0.12 -0.04 3.06 3.25 3hsaD1 TYR 37 HB3 -0.00 0.01 0.10 -0.04 2.98 3.05 3hsaD1 TYR 37 HD2 0.21 0.03 -0.05 -0.04 7.15 7.30 3hsaD1 TYR 37 HE2 -0.06 -0.05 -0.12 -0.04 6.85 6.59 3hsaD1 VAL 40 HA 0.01 -0.07 0.26 -0.75 4.13 3.57 3hsaD1 VAL 40 HB -0.00 -0.00 0.13 -0.04 2.12 2.20 3hsaD1 VAL 40 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.79 3hsaD1 VAL 40 HG23 -0.01 0.01 0.06 -0.04 0.95 0.97 3hsaD1 ARG 41 H 0.03 0.12 0.21 -0.55 8.46 8.26 3hsaD1 ARG 41 HA 0.02 0.24 1.12 -0.75 4.34 4.97 3hsaD1 ARG 41 HB2 0.02 -0.05 0.15 -0.04 1.90 1.97 3hsaD1 ARG 41 HB3 0.01 -0.03 -0.08 -0.04 1.80 1.67 3hsaD1 ARG 41 HG2 0.02 0.04 0.04 -0.04 1.67 1.73 3hsaD1 ARG 41 HG3 0.04 0.02 -0.20 -0.04 1.67 1.49 3hsaD1 ARG 41 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 3hsaD1 ARG 41 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 3hsaD1 ASP 42 H 0.07 0.16 0.21 -0.55 8.40 8.30 3hsaD1 ASP 42 HA 0.07 0.25 0.81 -0.75 4.63 5.00 3hsaD1 ASP 42 HB2 0.09 -0.00 -0.03 -0.04 2.71 2.72 3hsaD1 ASP 42 HB3 0.06 -0.01 -0.12 -0.04 2.70 2.59 3hsaD1 LEU 43 H 0.10 0.57 0.36 -0.55 8.37 8.85 3hsaD1 LEU 43 HA 0.16 0.30 0.96 -0.75 4.35 5.00 3hsaD1 LEU 43 HB2 0.07 -0.09 0.19 -0.04 1.64 1.77 3hsaD1 LEU 43 HB3 0.09 -0.03 -0.07 -0.04 1.64 1.59 3hsaD1 LEU 43 HG 0.07 -0.00 -0.18 -0.04 1.64 1.48 3hsaD1 LEU 43 HD13 0.05 -0.00 -0.02 -0.04 0.93 0.91 3hsaD1 LEU 43 HD23 0.06 0.03 -0.14 -0.04 0.89 0.80 3hsaD1 PHE 44 H 0.36 0.62 0.16 -0.55 8.34 8.93 3hsaD1 PHE 44 HA -0.12 0.18 0.84 -0.75 4.62 4.76 3hsaD1 PHE 44 HB2 0.15 -0.02 0.18 -0.04 3.15 3.42 3hsaD1 PHE 44 HB3 -0.07 -0.02 -0.05 -0.04 3.06 2.88 3hsaD1 PHE 44 HD2 -0.03 -0.05 -0.27 -0.04 7.28 6.89 3hsaD1 PHE 44 HE2 -0.06 0.00 -0.15 -0.04 7.38 7.14 3hsaD1 PHE 44 HZ -0.08 0.03 -0.15 -0.04 7.32 7.08 3hsaD1 VAL 45 H -0.16 0.74 0.25 -0.55 8.24 8.53 3hsaD1 VAL 45 HA 0.09 0.15 1.06 -0.75 4.13 4.68 3hsaD1 VAL 45 HB -0.10 0.00 0.18 -0.04 2.12 2.16 3hsaD1 VAL 45 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.73 3hsaD1 VAL 45 HG23 -0.00 0.02 -0.12 -0.04 0.95 0.80 3hsaD1 PHE 46 H 0.28 0.72 0.33 -0.55 8.34 9.13 3hsaD1 PHE 46 HA -0.06 0.19 0.82 -0.75 4.62 4.82 3hsaD1 PHE 46 HB2 0.05 -0.12 0.19 -0.04 3.15 3.22 3hsaD1 PHE 46 HB3 -0.49 0.09 0.01 -0.04 3.06 2.62 3hsaD1 PHE 46 HD2 -0.08 0.05 -0.15 -0.04 7.28 7.06 3hsaD1 PHE 46 HE2 0.15 0.00 -0.14 -0.04 7.38 7.35 3hsaD1 PHE 46 HZ 0.11 0.01 -0.12 -0.04 7.32 7.28 3hsaD1 THR 47 H -0.05 0.88 0.37 -0.55 8.28 8.93 3hsaD1 THR 47 HA 0.06 0.06 1.09 -0.75 4.39 4.85 3hsaD1 THR 47 HB 0.00 -0.08 -0.04 -0.04 4.32 4.15 3hsaD1 THR 47 HG23 -0.08 0.02 -0.13 -0.04 1.22 1.00 3hsaD1 SER 48 H 0.09 0.36 0.24 -0.55 8.46 8.60 3hsaD1 SER 48 HA 0.27 0.12 0.41 -0.75 4.49 4.53 3hsaD1 SER 48 HB2 0.11 0.02 0.15 -0.04 3.95 4.19 3hsaD1 SER 48 HB3 0.11 0.02 0.14 -0.04 3.93 4.16 3hsaD1 ARG 50 HA -1.01 -0.04 0.27 -0.75 4.34 2.81 3hsaD1 ARG 50 HB2 -0.32 0.07 -0.27 -0.04 1.90 1.34 3hsaD1 ARG 50 HB3 -0.26 -0.07 -0.12 -0.04 1.80 1.30 3hsaD1 ARG 50 HG2 -0.15 -0.08 -0.06 -0.04 1.67 1.35 3hsaD1 ARG 50 HG3 -0.19 -0.03 -0.13 -0.04 1.67 1.27 3hsaD1 ARG 50 HD2 -0.15 0.03 -0.19 -0.04 3.22 2.87 3hsaD1 ARG 50 HD3 -0.12 0.00 -0.12 -0.04 3.22 2.95 3hsaD1 LEU 51 H -0.71 0.60 0.19 -0.55 8.37 7.90 3hsaD1 LEU 51 HA -0.52 0.19 0.89 -0.75 4.35 4.16 3hsaD1 LEU 51 HB2 -0.34 -0.01 0.04 -0.04 1.64 1.29 3hsaD1 LEU 51 HB3 -0.40 0.07 0.16 -0.04 1.64 1.44 3hsaD1 LEU 51 HG -0.64 -0.02 -0.37 -0.04 1.64 0.57 3hsaD1 LEU 51 HD13 -1.13 0.01 -0.19 -0.04 0.93 -0.42 3hsaD1 LEU 51 HD23 -0.42 -0.00 -0.11 -0.04 0.89 0.31 3hsaD1 ILE 52 H -0.34 0.77 0.26 -0.55 8.25 8.40 3hsaD1 ILE 52 HA -0.22 0.28 0.94 -0.75 4.18 4.42 3hsaD1 ILE 52 HB -0.17 -0.02 0.11 -0.04 1.89 1.76 3hsaD1 ILE 52 HG12 -0.16 -0.02 -0.23 -0.04 1.49 1.04 3hsaD1 ILE 52 HG13 -0.20 0.05 -0.34 -0.04 1.21 0.68 3hsaD1 ILE 52 HG23 -0.14 -0.02 -0.30 -0.04 0.93 0.43 3hsaD1 ILE 52 HD13 -0.16 -0.01 -0.14 -0.04 0.88 0.52 3hsaD1 LEU 53 H -0.23 0.70 0.26 -0.55 8.37 8.56 3hsaD1 LEU 53 HA -0.22 0.34 1.04 -0.75 4.35 4.76 3hsaD1 LEU 53 HB2 -0.19 -0.00 0.20 -0.04 1.64 1.60 3hsaD1 LEU 53 HB3 -0.10 -0.02 -0.09 -0.04 1.64 1.40 3hsaD1 LEU 53 HG -0.54 0.02 -0.08 -0.04 1.64 1.00 3hsaD1 LEU 53 HD13 -1.15 0.02 -0.19 -0.04 0.93 -0.44 3hsaD1 LEU 53 HD23 -0.34 -0.00 -0.07 -0.04 0.89 0.44 3hsaD1 ILE 54 H 0.02 0.59 0.35 -0.55 8.25 8.66 3hsaD1 ILE 54 HA 0.17 0.37 1.06 -0.75 4.18 5.02 3hsaD1 ILE 54 HB 0.08 -0.04 0.19 -0.04 1.89 2.08 3hsaD1 ILE 54 HG12 0.20 0.02 -0.12 -0.04 1.49 1.54 3hsaD1 ILE 54 HG13 0.01 -0.00 -0.23 -0.04 1.21 0.95 3hsaD1 ILE 54 HG23 0.19 0.00 -0.11 -0.04 0.93 0.98 3hsaD1 ILE 54 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.75 3hsaD1 ASP 55 H 0.03 0.55 0.27 -0.55 8.40 8.70 3hsaD1 ASP 55 HA 0.03 0.29 0.83 -0.75 4.63 5.03 3hsaD1 ASP 55 HB2 0.03 -0.04 -0.11 -0.04 2.71 2.55 3hsaD1 ASP 55 HB3 -0.00 -0.06 0.10 -0.04 2.70 2.70 3hsaD1 GLN 57 HA -0.00 -0.01 0.28 -0.75 4.36 3.88 3hsaD1 GLN 57 HB2 -0.02 0.05 -0.06 -0.04 2.15 2.08 3hsaD1 GLN 57 HB3 -0.01 -0.11 -0.01 -0.04 2.02 1.84 3hsaD1 GLN 57 HG2 -0.01 0.02 -0.19 -0.04 2.40 2.19 3hsaD1 GLN 57 HG3 -0.01 -0.03 -0.04 -0.04 2.39 2.27 3hsaD1 GLN 57 HE21 0.01 0.03 0.10 -0.04 6.97 7.07 3hsaD1 GLN 57 HE22 0.01 0.07 0.10 -0.04 7.69 7.82 3hsaD1 GLY 58 H -0.00 0.09 0.10 -0.55 8.43 8.07 3hsaD1 GLY 58 HA2 -0.01 -0.00 0.36 -0.51 4.01 3.85 3hsaD1 GLY 58 HA3 -0.01 0.08 0.61 -0.51 4.01 4.18 3hsaD1 VAL 59 H -0.00 0.10 0.18 -0.55 8.24 7.97 3hsaD1 VAL 59 HA -0.00 0.16 0.61 -0.75 4.13 4.15 3hsaD1 VAL 59 HB -0.00 -0.04 0.11 -0.04 2.12 2.15 3hsaD1 VAL 59 HG13 -0.00 0.01 -0.01 -0.04 0.97 0.93 3hsaD1 VAL 59 HG23 -0.00 -0.00 0.07 -0.04 0.95 0.97 3hsaD1 THR 60 H -0.00 -0.00 -0.02 -0.55 8.28 7.70 3hsaD1 THR 60 HA -0.00 0.14 0.50 -0.75 4.39 4.27 3hsaD1 THR 60 HB -0.01 0.04 0.08 -0.04 4.32 4.39 3hsaD1 THR 60 HG23 -0.00 -0.02 -0.00 -0.04 1.22 1.15 3hsaD1 GLY 61 H -0.01 -0.00 -0.55 -0.55 8.43 7.32 3hsaD1 GLY 61 HA2 -0.01 0.33 0.08 -0.51 4.01 3.90 3hsaD1 GLY 61 HA3 -0.00 0.02 0.13 -0.51 4.01 3.65 3hsaD1 VAL 64 HA -0.10 0.25 0.27 -0.75 4.13 3.80 3hsaD1 VAL 64 HB -0.22 -0.11 0.13 -0.04 2.12 1.88 3hsaD1 VAL 64 HG13 -0.33 -0.03 -0.13 -0.04 0.97 0.44 3hsaD1 VAL 64 HG23 -0.06 -0.01 0.12 -0.04 0.95 0.96 3hsaD1 SER 65 H -0.11 0.49 0.25 -0.55 8.46 8.55 3hsaD1 SER 65 HA -0.20 0.15 0.79 -0.75 4.49 4.47 3hsaD1 SER 65 HB2 -0.07 -0.03 0.01 -0.04 3.95 3.82 3hsaD1 SER 65 HB3 -0.08 0.03 0.04 -0.04 3.93 3.87 3hsaD1 TYR 66 H -0.07 0.21 0.10 -0.55 8.29 7.97 3hsaD1 TYR 66 HA -0.02 0.29 0.92 -0.75 4.56 5.00 3hsaD1 TYR 66 HB2 -0.03 -0.04 0.14 -0.04 3.06 3.10 3hsaD1 TYR 66 HB3 -0.03 -0.00 -0.07 -0.04 2.98 2.84 3hsaD1 TYR 66 HD2 -0.02 0.04 -0.04 -0.04 7.15 7.08 3hsaD1 TYR 66 HE2 -0.01 0.00 -0.09 -0.04 6.85 6.71 3hsaD1 HIS 67 H 0.12 0.79 0.21 -0.55 8.41 8.98 3hsaD1 HIS 67 HA -0.03 0.11 0.89 -0.75 4.63 4.85 3hsaD1 HIS 67 HB2 -0.05 -0.01 -0.01 -0.04 3.26 3.15 3hsaD1 HIS 67 HB3 -0.11 -0.06 0.19 -0.04 3.20 3.18 3hsaD1 HIS 67 HD2 -0.07 0.06 -0.11 -0.04 6.97 6.81 3hsaD1 HIS 67 HE1 -0.05 -0.01 -0.06 -0.04 7.75 7.59 3hsaD1 SER 68 H 0.13 0.18 0.13 -0.55 8.46 8.35 3hsaD1 SER 68 HA -0.14 0.20 0.69 -0.75 4.49 4.49 3hsaD1 SER 68 HB2 -0.01 -0.03 0.14 -0.04 3.95 4.01 3hsaD1 SER 68 HB3 -0.08 -0.00 -0.06 -0.04 3.93 3.75 3hsaD1 ILE 69 H -0.28 0.84 0.27 -0.55 8.25 8.53 3hsaD1 ILE 69 HA -0.14 0.18 0.91 -0.75 4.18 4.37 3hsaD1 ILE 69 HB -0.33 -0.05 0.13 -0.04 1.89 1.61 3hsaD1 ILE 69 HG12 -0.45 0.03 -0.20 -0.04 1.49 0.84 3hsaD1 ILE 69 HG13 -0.58 -0.02 -0.53 -0.04 1.21 0.04 3hsaD1 ILE 69 HG23 -0.13 0.02 -0.20 -0.04 0.93 0.59 3hsaD1 ILE 69 HD13 -0.54 -0.02 -0.13 -0.04 0.88 0.15 3hsaD1 PRO 70 HA -0.26 0.03 0.57 -0.51 4.44 4.27 3hsaD1 PRO 70 HB2 -0.03 0.08 0.05 -0.04 2.28 2.34 3hsaD1 PRO 70 HB3 -0.05 -0.01 0.11 -0.04 2.02 2.03 3hsaD1 PRO 70 HG2 -0.03 0.01 0.08 -0.04 2.03 2.05 3hsaD1 PRO 70 HG3 -0.06 0.01 0.04 -0.04 2.03 1.97 3hsaD1 PRO 70 HD2 -0.06 0.12 0.19 -0.04 3.68 3.90 3hsaD1 PRO 70 HD3 -0.08 0.16 -0.15 -0.04 3.65 3.53 3hsaD1 TYR 71 H -0.14 0.11 0.16 -0.55 8.29 7.88 3hsaD1 TYR 71 HA 0.02 0.07 0.01 -0.75 4.56 3.91 3hsaD1 TYR 71 HB2 0.08 -0.02 0.16 -0.04 3.06 3.25 3hsaD1 TYR 71 HB3 0.11 0.15 0.03 -0.04 2.98 3.23 3hsaD1 TYR 71 HD2 0.07 -0.01 -0.03 -0.04 7.15 7.15 3hsaD1 TYR 71 HE2 -0.04 0.03 -0.37 -0.04 6.85 6.43 3hsaD1 ALA 73 HA 0.06 -0.14 0.29 -0.75 4.34 3.81 3hsaD1 ALA 73 HB3 0.02 -0.00 0.09 -0.04 1.41 1.47 3hsaD1 ILE 74 H 0.11 0.62 0.12 -0.55 8.25 8.55 3hsaD1 ILE 74 HA 0.13 0.01 0.71 -0.75 4.18 4.27 3hsaD1 ILE 74 HB 0.18 0.16 0.24 -0.04 1.89 2.42 3hsaD1 ILE 74 HG12 0.06 -0.06 -0.11 -0.04 1.49 1.34 3hsaD1 ILE 74 HG13 0.09 0.11 -0.17 -0.04 1.21 1.20 3hsaD1 ILE 74 HG23 0.20 -0.03 -0.16 -0.04 0.93 0.90 3hsaD1 ILE 74 HD13 0.17 -0.02 -0.06 -0.04 0.88 0.92 3hsaD1 VAL 75 H 0.22 0.53 0.42 -0.55 8.24 8.86 3hsaD1 VAL 75 HA 0.16 0.10 0.47 -0.75 4.13 4.10 3hsaD1 VAL 75 HB 0.32 0.01 -0.00 -0.04 2.12 2.41 3hsaD1 VAL 75 HG13 0.12 -0.03 -0.14 -0.04 0.97 0.88 3hsaD1 VAL 75 HG23 0.14 0.02 -0.08 -0.04 0.95 0.98 3hsaD1 HIS 76 H 0.34 0.39 0.29 -0.55 8.41 8.89 3hsaD1 HIS 76 HA 0.10 0.13 0.39 -0.75 4.63 4.50 3hsaD1 HIS 76 HB2 -0.10 -0.03 0.16 -0.04 3.26 3.25 3hsaD1 HIS 76 HB3 -0.06 0.14 0.03 -0.04 3.20 3.27 3hsaD1 HIS 76 HD2 -0.06 -0.05 -0.14 -0.04 6.97 6.68 3hsaD1 HIS 76 HE1 -1.75 -0.01 -0.07 -0.04 7.75 5.87 3hsaD1 PHE 77 H -0.14 0.30 0.22 -0.55 8.34 8.16 3hsaD1 PHE 77 HA 0.31 0.14 0.71 -0.75 4.62 5.02 3hsaD1 PHE 77 HB2 0.08 0.02 0.07 -0.04 3.15 3.29 3hsaD1 PHE 77 HB3 0.12 0.10 -0.02 -0.04 3.06 3.22 3hsaD1 PHE 77 HD2 0.10 -0.00 -0.31 -0.04 7.28 7.02 3hsaD1 PHE 77 HE2 0.06 0.04 -0.10 -0.04 7.38 7.34 3hsaD1 PHE 77 HZ 0.05 -0.01 -0.08 -0.04 7.32 7.24 3hsaD1 GLN 78 H 0.27 0.36 0.23 -0.55 8.47 8.79 3hsaD1 GLN 78 HA 0.13 0.10 0.87 -0.75 4.36 4.71 3hsaD1 GLN 78 HB2 0.38 0.00 -0.23 -0.04 2.15 2.27 3hsaD1 GLN 78 HB3 0.32 0.03 0.00 -0.04 2.02 2.33 3hsaD1 GLN 78 HG2 0.12 0.04 -0.31 -0.04 2.40 2.20 3hsaD1 GLN 78 HG3 0.12 -0.01 -0.01 -0.04 2.39 2.45 3hsaD1 GLN 78 HE21 0.11 -0.02 -0.06 -0.04 6.97 6.96 3hsaD1 GLN 78 HE22 0.08 -0.00 -0.05 -0.04 7.69 7.68 3hsaD1 VAL 79 H 0.09 0.18 0.18 -0.55 8.24 8.15 3hsaD1 VAL 79 HA 0.04 0.47 1.04 -0.75 4.13 4.92 3hsaD1 VAL 79 HB 0.06 -0.07 0.10 -0.04 2.12 2.18 3hsaD1 VAL 79 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 3hsaD1 VAL 79 HG23 0.09 -0.01 -0.15 -0.04 0.95 0.85 3hsaD1 GLU 80 H 0.01 0.68 0.33 -0.55 8.60 9.07 3hsaD1 GLU 80 HA 0.01 0.08 0.95 -0.75 4.29 4.58 3hsaD1 GLU 80 HB2 0.00 0.03 0.13 -0.04 2.09 2.22 3hsaD1 GLU 80 HB3 0.01 0.08 0.05 -0.04 1.99 2.09 3hsaD1 GLU 80 HG2 0.04 -0.01 -0.06 -0.04 2.34 2.27 3hsaD1 GLU 80 HG3 0.04 0.00 -0.19 -0.04 2.34 2.16 3hsaD1 THR 81 H -0.01 0.09 0.13 -0.55 8.28 7.94 3hsaD1 THR 81 HA -0.02 0.07 0.52 -0.75 4.39 4.20 3hsaD1 THR 81 HB -0.04 -0.08 0.13 -0.04 4.32 4.29 3hsaD1 THR 81 HG23 -0.01 0.02 0.03 -0.04 1.22 1.21 3hsaD1 ALA 82 H -0.06 0.04 0.12 -0.55 8.40 7.96 3hsaD1 ALA 82 HA -0.05 0.39 0.14 -0.75 4.34 4.07 3hsaD1 ALA 82 HB3 -0.10 0.01 0.00 -0.04 1.41 1.28 3hsaD1 GLY 83 H -0.11 0.02 -0.14 -0.55 8.43 7.65 3hsaD1 GLY 83 HA2 -0.07 -0.05 0.30 -0.51 4.01 3.69 3hsaD1 GLY 83 HA3 -0.05 0.20 0.59 -0.51 4.01 4.24 3hsaD1 THR 84 H -0.09 0.50 -0.35 -0.55 8.28 7.79 3hsaD1 THR 84 HA -0.13 0.14 0.77 -0.75 4.39 4.41 3hsaD1 THR 84 HB 0.04 -0.10 0.11 -0.04 4.32 4.32 3hsaD1 THR 84 HG23 -0.01 0.02 -0.15 -0.04 1.22 1.04 3hsaD1 PHE 85 H 0.18 0.11 0.12 -0.55 8.34 8.20 3hsaD1 PHE 85 HA 0.00 0.17 0.48 -0.75 4.62 4.52 3hsaD1 PHE 85 HB2 0.00 -0.03 0.10 -0.04 3.15 3.17 3hsaD1 PHE 85 HB3 0.00 0.05 0.07 -0.04 3.06 3.15 3hsaD1 PHE 85 HD2 0.00 0.01 0.05 -0.04 7.28 7.31 3hsaD1 PHE 85 HE2 0.00 0.00 0.00 -0.04 7.38 7.34 3hsaD1 PHE 85 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 3hsaD1 ASP 86 H 0.09 -0.01 -0.25 -0.55 8.40 7.69 3hsaD1 ASP 86 HA 0.06 0.20 0.54 -0.75 4.63 4.68 3hsaD1 ASP 86 HB2 0.03 0.05 0.07 -0.04 2.71 2.83 3hsaD1 ASP 86 HB3 0.05 -0.04 0.01 -0.04 2.70 2.68 3hsaD1 ASP 88 HA -0.02 -0.11 0.25 -0.75 4.63 3.99 3hsaD1 ASP 88 HB2 -0.02 -0.02 0.03 -0.04 2.71 2.66 3hsaD1 ASP 88 HB3 -0.02 0.11 0.07 -0.04 2.70 2.81 3hsaD1 ALA 89 H -0.03 0.09 0.20 -0.55 8.40 8.12 3hsaD1 ALA 89 HA -0.03 0.12 0.54 -0.75 4.34 4.22 3hsaD1 ALA 89 HB3 -0.03 -0.02 0.13 -0.04 1.41 1.45 3hsaD1 GLU 90 H -0.02 0.59 0.33 -0.55 8.60 8.95 3hsaD1 GLU 90 HA -0.04 0.12 0.97 -0.75 4.29 4.59 3hsaD1 GLU 90 HB2 -0.03 0.14 -0.21 -0.04 2.09 1.95 3hsaD1 GLU 90 HB3 -0.02 -0.10 0.07 -0.04 1.99 1.90 3hsaD1 GLU 90 HG2 -0.05 0.03 -0.11 -0.04 2.34 2.16 3hsaD1 GLU 90 HG3 -0.04 0.09 0.05 -0.04 2.34 2.39 3hsaD1 LEU 91 H -0.06 0.28 0.10 -0.55 8.37 8.14 3hsaD1 LEU 91 HA -0.01 0.30 0.90 -0.75 4.35 4.79 3hsaD1 LEU 91 HB2 -0.06 -0.06 -0.06 -0.04 1.64 1.42 3hsaD1 LEU 91 HB3 -0.09 0.04 0.01 -0.04 1.64 1.56 3hsaD1 LEU 91 HG -0.03 0.16 -0.17 -0.04 1.64 1.56 3hsaD1 LEU 91 HD13 0.05 0.01 -0.05 -0.04 0.93 0.89 3hsaD1 LEU 91 HD23 -0.09 -0.01 -0.15 -0.04 0.89 0.60 3hsaD1 LEU 93 HA 0.10 -0.08 0.44 -0.75 4.35 4.06 3hsaD1 LEU 93 HB2 0.02 -0.04 -0.03 -0.04 1.64 1.55 3hsaD1 LEU 93 HB3 -0.05 -0.05 0.12 -0.04 1.64 1.62 3hsaD1 LEU 93 HG 0.03 0.01 -0.20 -0.04 1.64 1.44 3hsaD1 LEU 93 HD13 0.05 0.01 -0.05 -0.04 0.93 0.90 3hsaD1 LEU 93 HD23 0.04 -0.00 -0.10 -0.04 0.89 0.78 3hsaD1 TRP 94 H 0.32 0.61 0.39 -0.55 7.97 8.75 3hsaD1 TRP 94 HA -0.05 0.15 0.97 -0.75 4.62 4.93 3hsaD1 TRP 94 HB2 -0.47 -0.04 0.19 -0.04 3.23 2.87 3hsaD1 TRP 94 HB3 -0.01 0.02 -0.04 -0.04 3.23 3.16 3hsaD1 TRP 94 HD1 -0.04 0.14 -0.07 -0.04 7.22 7.22 3hsaD1 TRP 94 HE1 -0.06 -0.00 0.01 -0.04 10.20 10.10 3hsaD1 TRP 94 HE3 -0.58 0.11 -0.26 -0.04 7.59 6.82 3hsaD1 TRP 94 HZ2 -0.01 -0.03 -0.06 -0.04 7.44 7.31 3hsaD1 TRP 94 HZ3 -0.10 -0.10 -0.20 -0.04 7.13 6.69 3hsaD1 TRP 94 HH2 -0.01 -0.04 -0.10 -0.04 7.19 7.01 3hsaD1 ILE 95 H 0.16 0.30 0.19 -0.55 8.25 8.35 3hsaD1 ILE 95 HA 0.12 0.00 0.97 -0.75 4.18 4.51 3hsaD1 ILE 95 HB 0.06 0.00 0.04 -0.04 1.89 1.94 3hsaD1 ILE 95 HG12 -0.01 0.01 -0.26 -0.04 1.49 1.18 3hsaD1 ILE 95 HG13 -0.09 -0.01 -0.12 -0.04 1.21 0.95 3hsaD1 ILE 95 HG23 0.03 0.08 -0.08 -0.04 0.93 0.91 3hsaD1 ILE 95 HD13 0.02 0.03 -0.27 -0.04 0.88 0.62 3hsaD1 SER 96 H 0.10 0.79 0.36 -0.55 8.46 9.15 3hsaD1 SER 96 HA 0.11 -0.01 0.44 -0.75 4.49 4.27 3hsaD1 SER 96 HB2 0.08 0.12 0.17 -0.04 3.95 4.28 3hsaD1 SER 96 HB3 0.06 0.02 0.12 -0.04 3.93 4.09 3hsaD1 GLY 97 H 0.08 0.09 0.16 -0.55 8.43 8.21 3hsaD1 GLY 97 HA2 0.06 -0.06 0.34 -0.51 4.01 3.85 3hsaD1 GLY 97 HA3 0.06 0.09 0.39 -0.51 4.01 4.03 3hsaD1 GLN 98 H 0.11 0.39 -0.42 -0.55 8.47 8.01 3hsaD1 GLN 98 HA 0.09 0.02 0.76 -0.75 4.36 4.48 3hsaD1 GLN 98 HB2 0.09 0.03 -0.14 -0.04 2.15 2.09 3hsaD1 GLN 98 HB3 0.09 0.08 -0.00 -0.04 2.02 2.15 3hsaD1 GLN 98 HG2 0.07 0.15 -0.24 -0.04 2.40 2.34 3hsaD1 GLN 98 HG3 0.07 -0.12 0.03 -0.04 2.39 2.32 3hsaD1 GLN 98 HE21 0.02 -0.07 -0.08 -0.04 6.97 6.80 3hsaD1 GLN 98 HE22 -0.00 0.58 -0.04 -0.04 7.69 8.18 3hsaD1 HIS 99 H 0.19 0.09 0.10 -0.55 8.41 8.24 3hsaD1 HIS 99 HA 0.13 0.09 0.32 -0.75 4.63 4.41 3hsaD1 HIS 99 HB2 0.06 -0.03 0.07 -0.04 3.26 3.32 3hsaD1 HIS 99 HB3 0.06 -0.02 0.09 -0.04 3.20 3.28 3hsaD1 HIS 99 HD2 0.07 -0.01 -0.10 -0.04 6.97 6.89 3hsaD1 HIS 99 HE1 0.06 -0.02 -0.01 -0.04 7.75 7.74 3hsaD1 GLU 100 H 0.10 -0.02 -0.00 -0.55 8.60 8.14 3hsaD1 GLU 100 HA -0.04 0.12 0.65 -0.75 4.29 4.27 3hsaD1 GLU 100 HB2 0.01 -0.04 0.05 -0.04 2.09 2.07 3hsaD1 GLU 100 HB3 -0.03 0.16 -0.02 -0.04 1.99 2.06 3hsaD1 GLU 100 HG2 0.11 -0.13 0.02 -0.04 2.34 2.30 3hsaD1 GLU 100 HG3 0.04 0.00 0.01 -0.04 2.34 2.35 3hsaD1 PRO 101 HA -0.50 0.08 0.55 -0.51 4.44 4.07 3hsaD1 PRO 101 HB2 -0.99 0.31 -0.24 -0.04 2.28 1.31 3hsaD1 PRO 101 HB3 -2.75 -0.09 -0.07 -0.04 2.02 -0.93 3hsaD1 PRO 101 HG2 -0.35 0.01 -0.11 -0.04 2.03 1.54 3hsaD1 PRO 101 HG3 -0.46 -0.04 -0.04 -0.04 2.03 1.46 3hsaD1 PRO 101 HD2 -0.10 -0.01 0.17 -0.04 3.68 3.70 3hsaD1 PRO 101 HD3 0.05 0.12 0.19 -0.04 3.65 3.96 3hsaD1 LEU 102 H -0.24 0.64 0.37 -0.55 8.37 8.59 3hsaD1 LEU 102 HA -0.09 -0.01 0.67 -0.75 4.35 4.17 3hsaD1 LEU 102 HB2 -0.08 0.07 0.20 -0.04 1.64 1.79 3hsaD1 LEU 102 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.59 3hsaD1 LEU 102 HG -0.08 0.03 0.08 -0.04 1.64 1.62 3hsaD1 LEU 102 HD13 -0.18 -0.02 -0.06 -0.04 0.93 0.64 3hsaD1 LEU 102 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 3hsaD1 VAL 103 H -0.07 0.14 0.07 -0.55 8.24 7.83 3hsaD1 VAL 103 HA -0.14 0.47 0.85 -0.75 4.13 4.56 3hsaD1 VAL 103 HB -0.07 -0.06 0.04 -0.04 2.12 1.99 3hsaD1 VAL 103 HG13 -0.07 -0.00 -0.04 -0.04 0.97 0.82 3hsaD1 VAL 103 HG23 -0.17 0.04 -0.32 -0.04 0.95 0.45 3hsaD1 GLU 105 HA -0.04 0.05 0.36 -0.75 4.29 3.90 3hsaD1 GLU 105 HB2 -0.03 -0.03 0.11 -0.04 2.09 2.10 3hsaD1 GLU 105 HB3 -0.02 0.01 -0.00 -0.04 1.99 1.93 3hsaD1 GLU 105 HG2 -0.02 0.07 0.01 -0.04 2.34 2.36 3hsaD1 GLU 105 HG3 -0.02 -0.04 -0.01 -0.04 2.34 2.23 3hsaD1 LEU 106 H -0.04 0.76 0.11 -0.55 8.37 8.65 3hsaD1 LEU 106 HA -0.07 0.17 0.53 -0.75 4.35 4.23 3hsaD1 LEU 106 HB2 -0.04 -0.05 -0.06 -0.04 1.64 1.44 3hsaD1 LEU 106 HB3 -0.05 -0.11 -0.01 -0.04 1.64 1.43 3hsaD1 LEU 106 HG -0.07 -0.04 -0.28 -0.04 1.64 1.22 3hsaD1 LEU 106 HD13 -0.05 -0.01 -0.18 -0.04 0.93 0.66 3hsaD1 LEU 106 HD23 -0.14 0.05 -0.16 -0.04 0.89 0.59 3hsaD1 ARG 108 HA 0.01 -0.11 0.21 -0.75 4.34 3.69 3hsaD1 ARG 108 HB2 0.02 0.03 0.13 -0.04 1.90 2.04 3hsaD1 ARG 108 HB3 0.03 -0.05 0.07 -0.04 1.80 1.81 3hsaD1 ARG 108 HG2 0.01 -0.07 0.14 -0.04 1.67 1.71 3hsaD1 ARG 108 HG3 0.01 0.06 0.22 -0.04 1.67 1.92 3hsaD1 ARG 108 HD2 0.06 0.06 0.06 -0.04 3.22 3.36 3hsaD1 ARG 108 HD3 0.08 -0.04 0.05 -0.04 3.22 3.26 3hsaD1 GLY 109 H 0.01 0.08 0.10 -0.55 8.43 8.07 3hsaD1 GLY 109 HA2 0.01 -0.05 0.39 -0.51 4.01 3.85 3hsaD1 GLY 109 HA3 0.01 0.14 0.53 -0.51 4.01 4.19 3hsaD1 THR 110 H 0.01 0.18 -0.49 -0.55 8.28 7.44 3hsaD1 THR 110 HA 0.02 0.16 0.63 -0.75 4.39 4.44 3hsaD1 THR 110 HB 0.03 -0.06 0.10 -0.04 4.32 4.35 3hsaD1 THR 110 HG23 0.01 0.08 -0.00 -0.04 1.22 1.26 3hsaD1 ASP 111 H 0.07 0.22 0.07 -0.55 8.40 8.22 3hsaD1 ASP 111 HA 0.04 0.08 0.47 -0.75 4.63 4.47 3hsaD1 ASP 111 HB2 0.10 0.08 0.14 -0.04 2.71 2.98 3hsaD1 ASP 111 HB3 0.25 0.06 0.22 -0.04 2.70 3.19 3hsaD1 VAL 112 H 0.00 0.54 0.01 -0.55 8.24 8.25 3hsaD1 VAL 112 HA -0.05 0.12 0.30 -0.75 4.13 3.75 3hsaD1 VAL 112 HB -0.01 -0.05 0.08 -0.04 2.12 2.11 3hsaD1 VAL 112 HG13 -0.02 0.01 -0.17 -0.04 0.97 0.74 3hsaD1 VAL 112 HG23 -0.02 0.02 -0.14 -0.04 0.95 0.78 3hsaD1 VAL 113 H -0.00 0.07 -0.07 -0.55 8.24 7.69 3hsaD1 VAL 113 HA -0.01 0.14 0.42 -0.75 4.13 3.92 3hsaD1 VAL 113 HB 0.00 -0.05 0.07 -0.04 2.12 2.10 3hsaD1 VAL 113 HG13 -0.00 0.02 -0.19 -0.04 0.97 0.76 3hsaD1 VAL 113 HG23 -0.00 0.00 -0.00 -0.04 0.95 0.91 3hsaD1 GLY 114 H 0.01 -0.04 -0.20 -0.55 8.43 7.66 3hsaD1 GLY 114 HA2 0.01 0.07 0.36 -0.51 4.01 3.93 3hsaD1 GLY 114 HA3 0.08 0.01 0.25 -0.51 4.01 3.83 3hsaD1 ILE 115 H -0.13 0.38 -0.24 -0.55 8.25 7.71 3hsaD1 ILE 115 HA -0.68 0.05 0.33 -0.75 4.18 3.13 3hsaD1 ILE 115 HB -0.68 -0.00 0.07 -0.04 1.89 1.23 3hsaD1 ILE 115 HG12 -0.29 -0.00 -0.13 -0.04 1.49 1.03 3hsaD1 ILE 115 HG13 -0.72 -0.03 0.01 -0.04 1.21 0.43 3hsaD1 ILE 115 HG23 -0.21 0.03 -0.11 -0.04 0.93 0.60 3hsaD1 ILE 115 HD13 -0.52 -0.00 -0.06 -0.04 0.88 0.26 3hsaD1 GLN 116 H -0.10 0.21 -0.47 -0.55 8.47 7.57 3hsaD1 GLN 116 HA -0.08 0.03 0.25 -0.75 4.36 3.80 3hsaD1 GLN 116 HB2 -0.01 0.17 0.15 -0.04 2.15 2.42 3hsaD1 GLN 116 HB3 0.05 -0.07 0.09 -0.04 2.02 2.05 3hsaD1 GLN 116 HG2 0.01 -0.04 -0.04 -0.04 2.40 2.29 3hsaD1 GLN 116 HG3 -0.05 0.19 0.06 -0.04 2.39 2.55 3hsaD1 GLN 116 HE21 0.03 -0.05 -0.02 -0.04 6.97 6.89 3hsaD1 GLN 116 HE22 0.08 -0.00 -0.00 -0.04 7.69 7.72 3hsaD1 THR 118 HA -0.16 -0.11 0.31 -0.75 4.39 3.67 3hsaD1 THR 118 HB -0.40 0.08 0.07 -0.04 4.32 4.04 3hsaD1 THR 118 HG23 -0.78 -0.02 -0.18 -0.04 1.22 0.20 3hsaD1 ILE 119 H -0.20 0.70 -0.47 -0.55 8.25 7.74 3hsaD1 ILE 119 HA 0.01 0.00 0.41 -0.75 4.18 3.85 3hsaD1 ILE 119 HB -0.35 0.06 0.10 -0.04 1.89 1.65 3hsaD1 ILE 119 HG12 0.16 -0.04 -0.04 -0.04 1.49 1.53 3hsaD1 ILE 119 HG13 -0.01 0.13 0.01 -0.04 1.21 1.31 3hsaD1 ILE 119 HG23 -0.73 -0.02 -0.13 -0.04 0.93 0.01 3hsaD1 ILE 119 HD13 -0.11 -0.03 -0.12 -0.04 0.88 0.58 3hsaD1 ALA 120 H -0.08 0.59 0.19 -0.55 8.40 8.55 3hsaD1 ALA 120 HA 0.14 0.03 0.37 -0.75 4.34 4.12 3hsaD1 ALA 120 HB3 0.10 -0.00 0.02 -0.04 1.41 1.49 3hsaD1 ARG 121 H -0.09 0.16 -0.18 -0.55 8.46 7.79 3hsaD1 ARG 121 HA -0.10 0.06 0.43 -0.75 4.34 3.97 3hsaD1 ARG 121 HB2 -0.31 0.15 0.12 -0.04 1.90 1.82 3hsaD1 ARG 121 HB3 -0.37 -0.03 -0.05 -0.04 1.80 1.30 3hsaD1 ARG 121 HG2 -0.12 -0.03 0.01 -0.04 1.67 1.48 3hsaD1 ARG 121 HG3 -0.12 0.02 0.02 -0.04 1.67 1.55 3hsaD1 ARG 121 HD2 -0.27 0.04 0.00 -0.04 3.22 2.94 3hsaD1 ARG 121 HD3 -0.17 -0.05 -0.01 -0.04 3.22 2.95 3hsaD1 TYR 122 H -0.08 0.56 -0.12 -0.55 8.29 8.10 3hsaD1 TYR 122 HA -0.26 0.05 0.54 -0.75 4.56 4.13 3hsaD1 TYR 122 HB2 -0.34 0.09 0.08 -0.04 3.06 2.85 3hsaD1 TYR 122 HB3 -1.40 -0.02 -0.03 -0.04 2.98 1.48 3hsaD1 TYR 122 HD2 -0.47 0.10 -0.04 -0.04 7.15 6.70 3hsaD1 TYR 122 HE2 -0.11 -0.04 -0.08 -0.04 6.85 6.57 3hsaD1 ALA 123 H 0.03 0.56 -0.02 -0.55 8.40 8.43 3hsaD1 ALA 123 HA 0.15 0.11 0.55 -0.75 4.34 4.40 3hsaD1 ALA 123 HB3 0.15 -0.01 0.08 -0.04 1.41 1.59 3hsaD1 LEU 124 H 0.06 0.40 -0.06 -0.55 8.37 8.22 3hsaD1 LEU 124 HA 0.08 0.12 0.70 -0.75 4.35 4.50 3hsaD1 LEU 124 HB2 0.05 0.23 0.06 -0.04 1.64 1.93 3hsaD1 LEU 124 HB3 0.05 -0.12 0.05 -0.04 1.64 1.59 3hsaD1 LEU 124 HG 0.19 -0.03 0.01 -0.04 1.64 1.76 3hsaD1 LEU 124 HD13 0.14 -0.04 0.01 -0.04 0.93 0.99 3hsaD1 LEU 124 HD23 0.12 -0.00 -0.05 -0.04 0.89 0.91 3hsaD1 GLY 125 H -0.01 0.26 -0.30 -0.55 8.43 7.83 3hsaD1 GLY 125 HA2 -0.04 0.14 0.21 -0.51 4.01 3.80 3hsaD1 GLY 125 HA3 0.00 0.05 0.34 -0.51 4.01 3.89