============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 4 0.840 33.889 25.712 13.041 -99.200 -91.000 HIS 32 0.900 41.289 33.319 5.685 -99.200 -91.000 PHE 39 1.000 22.519 32.635 3.185 -99.200 -91.000 TYR 40 0.840 20.243 25.003 6.813 -99.200 -91.000 TYR 53 0.840 14.974 34.165 15.044 -99.200 -91.000 HIS 72 0.900 36.983 44.126 14.846 -99.200 -91.000 TRP 89 1.040 16.621 34.128 25.097 -99.200 -91.000 TRP6 89 1.020 16.036 33.153 27.164 -99.200 -91.000 PHE 101 1.000 38.965 32.441 19.182 -99.200 -91.000 HIS 115 0.900 25.054 29.973 22.455 -99.200 -91.000 TYR 116 0.840 23.153 30.088 27.030 -99.200 -91.000 PHE 123 1.000 18.391 28.344 17.002 -99.200 -91.000 TRP 126 1.040 19.641 19.776 11.966 -99.200 -91.000 TRP6 126 1.020 20.399 17.662 11.236 -99.200 -91.000 PHE 129 1.000 26.420 16.423 10.271 -99.200 -91.000 PHE 137 1.000 29.997 20.519 20.392 -99.200 -91.000 HIS 148 0.900 23.899 10.561 12.995 -99.200 -91.000 PHE 152 1.000 18.987 18.673 18.401 -99.200 -91.000 TRP 158 1.040 15.143 33.329 3.390 -99.200 -91.000 TRP6 158 1.020 14.126 33.910 5.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dy3A1 THR 1 HA -0.14 -0.12 0.25 -0.75 4.39 3.63 1dy3A1 THR 1 HB -0.44 0.06 -0.03 -0.04 4.32 3.87 1dy3A1 THR 1 HG23 -0.37 -0.02 -0.08 -0.04 1.22 0.71 1dy3A1 VAL 2 H -0.23 0.05 0.17 -0.55 8.24 7.69 1dy3A1 VAL 2 HA -0.31 0.33 1.05 -0.75 4.13 4.45 1dy3A1 VAL 2 HB -0.21 -0.08 0.16 -0.04 2.12 1.95 1dy3A1 VAL 2 HG13 -0.55 -0.01 -0.14 -0.04 0.97 0.24 1dy3A1 VAL 2 HG23 -0.15 0.00 -0.05 -0.04 0.95 0.71 1dy3A1 ALA 3 H -0.37 0.84 0.45 -0.55 8.40 8.77 1dy3A1 ALA 3 HA -0.25 0.15 1.08 -0.75 4.34 4.56 1dy3A1 ALA 3 HB3 -0.20 0.00 0.06 -0.04 1.41 1.23 1dy3A1 TYR 4 H 0.08 0.52 0.36 -0.55 8.29 8.71 1dy3A1 TYR 4 HA -0.03 0.33 1.16 -0.75 4.56 5.27 1dy3A1 TYR 4 HB2 -0.03 -0.13 0.20 -0.04 3.06 3.06 1dy3A1 TYR 4 HB3 -0.03 0.03 0.05 -0.04 2.98 2.99 1dy3A1 TYR 4 HD2 -0.06 0.01 -0.09 -0.04 7.15 6.97 1dy3A1 TYR 4 HE2 -0.07 0.03 -0.11 -0.04 6.85 6.66 1dy3A1 ILE 5 H 0.09 0.71 0.39 -0.55 8.25 8.89 1dy3A1 ILE 5 HA 0.09 0.18 1.13 -0.75 4.18 4.83 1dy3A1 ILE 5 HB 0.04 -0.00 0.10 -0.04 1.89 1.99 1dy3A1 ILE 5 HG12 0.08 -0.01 -0.17 -0.04 1.49 1.35 1dy3A1 ILE 5 HG13 0.04 -0.09 -0.44 -0.04 1.21 0.68 1dy3A1 ILE 5 HG23 0.06 0.01 -0.21 -0.04 0.93 0.74 1dy3A1 ILE 5 HD13 0.03 0.01 -0.14 -0.04 0.88 0.74 1dy3A1 ALA 6 H 0.07 0.58 0.38 -0.55 8.40 8.88 1dy3A1 ALA 6 HA 0.07 0.22 1.03 -0.75 4.34 4.91 1dy3A1 ALA 6 HB3 0.03 -0.02 0.09 -0.04 1.41 1.47 1dy3A1 ILE 7 H 0.07 0.72 0.39 -0.55 8.25 8.87 1dy3A1 ILE 7 HA 0.03 0.35 1.16 -0.75 4.18 4.97 1dy3A1 ILE 7 HB -0.01 -0.11 0.04 -0.04 1.89 1.76 1dy3A1 ILE 7 HG12 0.02 0.05 -0.19 -0.04 1.49 1.33 1dy3A1 ILE 7 HG13 0.04 -0.04 -0.43 -0.04 1.21 0.74 1dy3A1 ILE 7 HG23 -0.06 0.01 -0.12 -0.04 0.93 0.72 1dy3A1 ILE 7 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.67 1dy3A1 GLY 8 H 0.04 0.51 0.37 -0.55 8.43 8.80 1dy3A1 GLY 8 HA2 0.05 0.36 0.95 -0.51 4.01 4.86 1dy3A1 GLY 8 HA3 0.08 -0.03 0.32 -0.51 4.01 3.87 1dy3A1 SER 9 H 0.09 0.42 0.28 -0.55 8.46 8.70 1dy3A1 SER 9 HA -0.03 0.14 0.46 -0.75 4.49 4.30 1dy3A1 SER 9 HB2 -0.10 0.10 0.01 -0.04 3.95 3.93 1dy3A1 SER 9 HB3 -0.20 -0.11 0.07 -0.04 3.93 3.65 1dy3A1 ASN 10 H -0.20 0.51 0.26 -0.55 8.53 8.56 1dy3A1 ASN 10 HA -0.21 0.20 0.80 -0.75 4.76 4.80 1dy3A1 ASN 10 HB2 -0.44 0.15 -0.11 -0.04 2.88 2.43 1dy3A1 ASN 10 HB3 -1.42 -0.05 -0.29 -0.04 2.79 0.99 1dy3A1 ASN 10 HD21 -0.18 -0.09 -0.06 -0.04 7.03 6.66 1dy3A1 ASN 10 HD22 -0.41 0.52 -0.09 -0.04 7.74 7.72 1dy3A1 LEU 11 H -0.11 0.29 0.18 -0.55 8.37 8.19 1dy3A1 LEU 11 HA -0.04 0.20 0.96 -0.75 4.35 4.71 1dy3A1 LEU 11 HB2 -0.04 -0.00 -0.34 -0.04 1.64 1.22 1dy3A1 LEU 11 HB3 -0.03 -0.02 -0.04 -0.04 1.64 1.52 1dy3A1 LEU 11 HG -0.07 -0.10 -0.40 -0.04 1.64 1.03 1dy3A1 LEU 11 HD13 -0.01 -0.01 -0.26 -0.04 0.93 0.62 1dy3A1 LEU 11 HD23 -0.03 0.05 0.03 -0.04 0.89 0.90 1dy3A1 ALA 12 H -0.01 0.14 0.11 -0.55 8.40 8.09 1dy3A1 ALA 12 HA -0.00 -0.00 0.30 -0.75 4.34 3.88 1dy3A1 ALA 12 HB3 -0.01 0.06 -0.01 -0.04 1.41 1.41 1dy3A1 SER 13 H 0.02 0.05 -0.10 -0.55 8.46 7.88 1dy3A1 SER 13 HA 0.06 0.03 0.31 -0.75 4.49 4.14 1dy3A1 SER 13 HB2 0.00 0.21 0.28 -0.04 3.95 4.41 1dy3A1 SER 13 HB3 0.03 -0.12 0.14 -0.04 3.93 3.94 1dy3A1 PRO 14 HA -0.20 0.19 0.30 -0.51 4.44 4.22 1dy3A1 PRO 14 HB2 -0.84 -0.01 0.01 -0.04 2.28 1.39 1dy3A1 PRO 14 HB3 -0.40 0.16 -0.01 -0.04 2.02 1.73 1dy3A1 PRO 14 HG2 0.09 0.17 -0.06 -0.04 2.03 2.19 1dy3A1 PRO 14 HG3 -0.09 -0.05 -0.32 -0.04 2.03 1.52 1dy3A1 PRO 14 HD2 0.19 0.10 0.07 -0.04 3.68 3.99 1dy3A1 PRO 14 HD3 0.04 -0.04 -0.13 -0.04 3.65 3.48 1dy3A1 LEU 15 H -0.20 0.11 -0.22 -0.55 8.37 7.51 1dy3A1 LEU 15 HA -0.46 0.08 0.39 -0.75 4.35 3.61 1dy3A1 LEU 15 HB2 -0.12 0.03 0.06 -0.04 1.64 1.57 1dy3A1 LEU 15 HB3 0.03 -0.02 0.03 -0.04 1.64 1.65 1dy3A1 LEU 15 HG 0.03 0.01 -0.21 -0.04 1.64 1.43 1dy3A1 LEU 15 HD13 0.08 -0.01 0.04 -0.04 0.93 1.00 1dy3A1 LEU 15 HD23 0.19 0.01 -0.02 -0.04 0.89 1.03 1dy3A1 GLU 16 H -0.05 0.18 -0.14 -0.55 8.60 8.04 1dy3A1 GLU 16 HA -0.02 0.02 0.52 -0.75 4.29 4.05 1dy3A1 GLU 16 HB2 -0.02 0.24 0.19 -0.04 2.09 2.46 1dy3A1 GLU 16 HB3 -0.01 0.00 0.05 -0.04 1.99 1.99 1dy3A1 GLU 16 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 1dy3A1 GLU 16 HG3 0.02 -0.10 0.05 -0.04 2.34 2.27 1dy3A1 GLN 17 H -0.10 0.47 -0.12 -0.55 8.47 8.18 1dy3A1 GLN 17 HA -0.05 0.03 0.42 -0.75 4.36 4.00 1dy3A1 GLN 17 HB2 -0.14 0.02 0.16 -0.04 2.15 2.16 1dy3A1 GLN 17 HB3 -0.08 0.03 0.06 -0.04 2.02 1.99 1dy3A1 GLN 17 HG2 -0.06 0.18 -0.07 -0.04 2.40 2.41 1dy3A1 GLN 17 HG3 -0.07 0.13 0.06 -0.04 2.39 2.47 1dy3A1 GLN 17 HE21 -0.02 -0.07 0.05 -0.04 6.97 6.89 1dy3A1 GLN 17 HE22 -0.03 0.32 0.17 -0.04 7.69 8.12 1dy3A1 VAL 18 H -0.22 0.55 -0.13 -0.55 8.24 7.89 1dy3A1 VAL 18 HA -0.15 0.03 0.43 -0.75 4.13 3.69 1dy3A1 VAL 18 HB -0.53 0.04 0.10 -0.04 2.12 1.69 1dy3A1 VAL 18 HG13 -0.54 -0.02 -0.15 -0.04 0.97 0.22 1dy3A1 VAL 18 HG23 -0.34 0.04 -0.08 -0.04 0.95 0.53 1dy3A1 ASN 19 H -0.10 0.59 -0.07 -0.55 8.53 8.39 1dy3A1 ASN 19 HA 0.04 0.01 0.38 -0.75 4.76 4.44 1dy3A1 ASN 19 HB2 0.00 0.08 0.17 -0.04 2.88 3.10 1dy3A1 ASN 19 HB3 0.03 -0.04 0.02 -0.04 2.79 2.76 1dy3A1 ASN 19 HD21 0.14 -0.04 -0.01 -0.04 7.03 7.08 1dy3A1 ASN 19 HD22 0.06 -0.02 -0.02 -0.04 7.74 7.73 1dy3A1 ALA 20 H -0.03 0.57 -0.24 -0.55 8.40 8.15 1dy3A1 ALA 20 HA 0.00 -0.01 0.42 -0.75 4.34 4.00 1dy3A1 ALA 20 HB3 -0.01 0.04 0.09 -0.04 1.41 1.48 1dy3A1 ALA 21 H -0.04 0.54 -0.18 -0.55 8.40 8.18 1dy3A1 ALA 21 HA -0.00 0.00 0.39 -0.75 4.34 3.98 1dy3A1 ALA 21 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 1dy3A1 LEU 22 H -0.00 0.55 -0.21 -0.55 8.37 8.17 1dy3A1 LEU 22 HA 0.02 -0.01 0.41 -0.75 4.35 4.02 1dy3A1 LEU 22 HB2 0.05 0.15 0.13 -0.04 1.64 1.93 1dy3A1 LEU 22 HB3 0.05 -0.05 -0.01 -0.04 1.64 1.59 1dy3A1 LEU 22 HG 0.02 0.22 0.02 -0.04 1.64 1.86 1dy3A1 LEU 22 HD13 0.23 -0.02 -0.07 -0.04 0.93 1.03 1dy3A1 LEU 22 HD23 0.07 -0.02 -0.06 -0.04 0.89 0.83 1dy3A1 LYS 23 H 0.02 0.43 -0.17 -0.55 8.42 8.14 1dy3A1 LYS 23 HA 0.02 0.03 0.47 -0.75 4.32 4.08 1dy3A1 LYS 23 HB2 0.01 0.15 0.17 -0.04 1.87 2.17 1dy3A1 LYS 23 HB3 0.01 -0.01 -0.14 -0.04 1.79 1.61 1dy3A1 LYS 23 HG2 0.01 -0.03 0.00 -0.04 1.46 1.41 1dy3A1 LYS 23 HG3 0.02 -0.03 0.04 -0.04 1.46 1.44 1dy3A1 LYS 23 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1dy3A1 LYS 23 HD3 0.02 0.06 -0.01 -0.04 1.68 1.70 1dy3A1 LYS 23 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1dy3A1 LYS 23 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1dy3A1 ALA 24 H 0.01 0.56 -0.08 -0.55 8.40 8.34 1dy3A1 ALA 24 HA 0.02 0.03 0.47 -0.75 4.34 4.10 1dy3A1 ALA 24 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 1dy3A1 LEU 25 H 0.02 0.63 -0.19 -0.55 8.37 8.28 1dy3A1 LEU 25 HA 0.02 0.00 0.38 -0.75 4.35 4.00 1dy3A1 LEU 25 HB2 0.02 0.11 0.11 -0.04 1.64 1.83 1dy3A1 LEU 25 HB3 0.01 -0.07 -0.08 -0.04 1.64 1.45 1dy3A1 LEU 25 HG 0.02 0.16 -0.03 -0.04 1.64 1.75 1dy3A1 LEU 25 HD13 0.02 -0.03 -0.14 -0.04 0.93 0.75 1dy3A1 LEU 25 HD23 0.03 -0.03 -0.08 -0.04 0.89 0.78 1dy3A1 GLY 26 H 0.02 0.44 -0.28 -0.55 8.43 8.05 1dy3A1 GLY 26 HA2 0.02 -0.07 0.40 -0.51 4.01 3.85 1dy3A1 GLY 26 HA3 0.02 0.03 0.31 -0.51 4.01 3.86 1dy3A1 ASP 27 H 0.01 0.24 -0.54 -0.55 8.40 7.57 1dy3A1 ASP 27 HA 0.01 0.01 0.48 -0.75 4.63 4.37 1dy3A1 ASP 27 HB2 0.01 0.04 0.08 -0.04 2.71 2.80 1dy3A1 ASP 27 HB3 0.02 0.23 0.14 -0.04 2.70 3.05 1dy3A1 ILE 28 H -0.02 0.33 -0.41 -0.55 8.25 7.61 1dy3A1 ILE 28 HA -0.14 -0.01 0.43 -0.75 4.18 3.71 1dy3A1 ILE 28 HB -0.07 0.08 0.03 -0.04 1.89 1.88 1dy3A1 ILE 28 HG12 -0.01 -0.07 -0.02 -0.04 1.49 1.34 1dy3A1 ILE 28 HG13 -0.00 0.17 0.06 -0.04 1.21 1.40 1dy3A1 ILE 28 HG23 -0.35 0.01 -0.10 -0.04 0.93 0.44 1dy3A1 ILE 28 HD13 0.03 -0.03 -0.07 -0.04 0.88 0.77 1dy3A1 PRO 29 HA -0.04 0.08 0.45 -0.51 4.44 4.41 1dy3A1 PRO 29 HB2 -0.04 -0.02 -0.04 -0.04 2.28 2.14 1dy3A1 PRO 29 HB3 -0.02 0.02 0.12 -0.04 2.02 2.10 1dy3A1 PRO 29 HG2 -0.17 -0.03 0.05 -0.04 2.03 1.84 1dy3A1 PRO 29 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 1dy3A1 PRO 29 HD2 -0.72 0.03 0.20 -0.04 3.68 3.14 1dy3A1 PRO 29 HD3 -0.10 0.22 0.24 -0.04 3.65 3.96 1dy3A1 GLU 30 H -0.01 0.12 0.18 -0.55 8.60 8.35 1dy3A1 GLU 30 HA 0.01 0.01 0.36 -0.75 4.29 3.92 1dy3A1 GLU 30 HB2 -0.01 0.16 -0.12 -0.04 2.09 2.07 1dy3A1 GLU 30 HB3 0.01 -0.12 0.22 -0.04 1.99 2.06 1dy3A1 GLU 30 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 1dy3A1 GLU 30 HG3 -0.00 -0.04 -0.17 -0.04 2.34 2.09 1dy3A1 SER 31 H 0.01 0.33 -0.16 -0.55 8.46 8.08 1dy3A1 SER 31 HA -0.00 0.31 1.02 -0.75 4.49 5.06 1dy3A1 SER 31 HB2 -0.04 0.16 -0.18 -0.04 3.95 3.85 1dy3A1 SER 31 HB3 -0.06 -0.07 -0.03 -0.04 3.93 3.74 1dy3A1 HIS 32 H -0.19 0.49 0.32 -0.55 8.41 8.48 1dy3A1 HIS 32 HA -0.03 0.16 0.59 -0.75 4.63 4.60 1dy3A1 HIS 32 HB2 -0.02 0.00 0.16 -0.04 3.26 3.36 1dy3A1 HIS 32 HB3 -0.03 0.11 -0.03 -0.04 3.20 3.21 1dy3A1 HIS 32 HD2 -0.03 0.00 -0.24 -0.04 6.97 6.66 1dy3A1 HIS 32 HE1 -0.03 -0.03 -0.06 -0.04 7.75 7.58 1dy3A1 ILE 33 H 0.04 0.16 0.16 -0.55 8.25 8.06 1dy3A1 ILE 33 HA -0.09 0.09 0.85 -0.75 4.18 4.27 1dy3A1 ILE 33 HB 0.02 -0.01 0.12 -0.04 1.89 1.99 1dy3A1 ILE 33 HG12 -0.02 -0.00 -0.07 -0.04 1.49 1.36 1dy3A1 ILE 33 HG13 -0.00 -0.00 -0.10 -0.04 1.21 1.06 1dy3A1 ILE 33 HG23 0.01 0.01 -0.23 -0.04 0.93 0.68 1dy3A1 ILE 33 HD13 0.02 -0.00 -0.01 -0.04 0.88 0.84 1dy3A1 LEU 34 H -0.11 0.69 0.44 -0.55 8.37 8.84 1dy3A1 LEU 34 HA -0.00 0.12 0.78 -0.75 4.35 4.49 1dy3A1 LEU 34 HB2 -0.12 0.01 0.09 -0.04 1.64 1.57 1dy3A1 LEU 34 HB3 -0.05 -0.01 -0.00 -0.04 1.64 1.54 1dy3A1 LEU 34 HG -0.04 -0.00 0.00 -0.04 1.64 1.55 1dy3A1 LEU 34 HD13 -0.30 0.00 -0.13 -0.04 0.93 0.47 1dy3A1 LEU 34 HD23 -0.16 -0.02 -0.12 -0.04 0.89 0.56 1dy3A1 THR 35 H -0.02 0.28 0.37 -0.55 8.28 8.36 1dy3A1 THR 35 HA 0.01 0.27 0.99 -0.75 4.39 4.92 1dy3A1 THR 35 HB 0.04 -0.06 -0.24 -0.04 4.32 4.02 1dy3A1 THR 35 HG23 0.02 0.00 0.10 -0.04 1.22 1.30 1dy3A1 VAL 36 H 0.03 0.29 0.21 -0.55 8.24 8.22 1dy3A1 VAL 36 HA 0.08 0.19 1.08 -0.75 4.13 4.72 1dy3A1 VAL 36 HB 0.04 -0.01 0.09 -0.04 2.12 2.20 1dy3A1 VAL 36 HG13 0.19 0.07 0.03 -0.04 0.97 1.23 1dy3A1 VAL 36 HG23 0.05 -0.01 -0.13 -0.04 0.95 0.83 1dy3A1 SER 37 H 0.13 0.54 0.34 -0.55 8.46 8.93 1dy3A1 SER 37 HA 0.09 0.10 0.67 -0.75 4.49 4.60 1dy3A1 SER 37 HB2 0.29 -0.08 0.25 -0.04 3.95 4.37 1dy3A1 SER 37 HB3 0.17 0.08 0.18 -0.04 3.93 4.32 1dy3A1 SER 38 H 0.10 0.07 0.16 -0.55 8.46 8.24 1dy3A1 SER 38 HA -0.19 0.10 0.50 -0.75 4.49 4.15 1dy3A1 SER 38 HB2 -0.47 -0.00 -0.03 -0.04 3.95 3.41 1dy3A1 SER 38 HB3 -0.31 -0.03 0.09 -0.04 3.93 3.64 1dy3A1 PHE 39 H -0.12 0.10 0.16 -0.55 8.34 7.93 1dy3A1 PHE 39 HA -0.02 0.30 0.86 -0.75 4.62 5.01 1dy3A1 PHE 39 HB2 0.00 -0.10 0.15 -0.04 3.15 3.16 1dy3A1 PHE 39 HB3 -0.08 0.04 0.01 -0.04 3.06 2.99 1dy3A1 PHE 39 HD2 -0.05 0.04 -0.18 -0.04 7.28 7.05 1dy3A1 PHE 39 HE2 -0.04 0.02 -0.06 -0.04 7.38 7.26 1dy3A1 PHE 39 HZ -0.03 0.01 -0.09 -0.04 7.32 7.17 1dy3A1 TYR 40 H 0.33 0.68 0.35 -0.55 8.29 9.10 1dy3A1 TYR 40 HA 0.21 0.08 1.00 -0.75 4.56 5.10 1dy3A1 TYR 40 HB2 0.17 0.04 0.09 -0.04 3.06 3.31 1dy3A1 TYR 40 HB3 0.15 0.07 -0.06 -0.04 2.98 3.10 1dy3A1 TYR 40 HD2 0.12 0.20 -0.17 -0.04 7.15 7.25 1dy3A1 TYR 40 HE2 0.08 -0.01 -0.09 -0.04 6.85 6.79 1dy3A1 ARG 41 H 0.31 0.59 0.05 -0.55 8.46 8.86 1dy3A1 ARG 41 HA 0.57 0.37 0.91 -0.75 4.34 5.44 1dy3A1 ARG 41 HB2 0.23 -0.10 -0.20 -0.04 1.90 1.79 1dy3A1 ARG 41 HB3 0.10 -0.01 -0.12 -0.04 1.80 1.73 1dy3A1 ARG 41 HG2 0.06 -0.00 -0.24 -0.04 1.67 1.44 1dy3A1 ARG 41 HG3 0.02 0.04 -0.09 -0.04 1.67 1.60 1dy3A1 ARG 41 HD2 -0.15 -0.01 -0.07 -0.04 3.22 2.95 1dy3A1 ARG 41 HD3 -0.28 -0.04 -0.06 -0.04 3.22 2.80 1dy3A1 THR 42 H 0.27 0.63 0.22 -0.55 8.28 8.86 1dy3A1 THR 42 HA 0.13 0.20 1.00 -0.75 4.39 4.96 1dy3A1 THR 42 HB 0.11 0.08 0.01 -0.04 4.32 4.48 1dy3A1 THR 42 HG23 0.19 -0.02 -0.27 -0.04 1.22 1.08 1dy3A1 PRO 43 HA 0.09 0.09 0.58 -0.51 4.44 4.69 1dy3A1 PRO 43 HB2 0.06 0.13 0.02 -0.04 2.28 2.45 1dy3A1 PRO 43 HB3 0.05 -0.02 0.11 -0.04 2.02 2.12 1dy3A1 PRO 43 HG2 0.07 0.03 0.03 -0.04 2.03 2.12 1dy3A1 PRO 43 HG3 0.06 0.02 0.07 -0.04 2.03 2.14 1dy3A1 PRO 43 HD2 0.10 0.05 0.21 -0.04 3.68 3.99 1dy3A1 PRO 43 HD3 0.08 0.15 0.19 -0.04 3.65 4.03 1dy3A1 PRO 44 HA -0.02 -0.03 0.35 -0.51 4.44 4.23 1dy3A1 PRO 44 HB2 0.09 0.23 -0.22 -0.04 2.28 2.34 1dy3A1 PRO 44 HB3 0.27 0.04 -0.03 -0.04 2.02 2.25 1dy3A1 PRO 44 HG2 0.07 -0.05 0.11 -0.04 2.03 2.12 1dy3A1 PRO 44 HG3 0.10 0.26 -0.02 -0.04 2.03 2.34 1dy3A1 PRO 44 HD2 0.08 0.00 0.21 -0.04 3.68 3.93 1dy3A1 PRO 44 HD3 0.13 0.12 0.07 -0.04 3.65 3.93 1dy3A1 LEU 45 H -0.16 0.09 0.13 -0.55 8.37 7.89 1dy3A1 LEU 45 HA 0.02 0.13 0.69 -0.75 4.35 4.43 1dy3A1 LEU 45 HB2 0.14 0.01 0.04 -0.04 1.64 1.79 1dy3A1 LEU 45 HB3 0.11 -0.04 0.08 -0.04 1.64 1.74 1dy3A1 LEU 45 HG -0.03 0.00 -0.10 -0.04 1.64 1.47 1dy3A1 LEU 45 HD13 0.03 -0.00 0.07 -0.04 0.93 0.98 1dy3A1 LEU 45 HD23 0.08 -0.02 0.01 -0.04 0.89 0.93 1dy3A1 GLY 46 H -0.03 0.10 0.07 -0.55 8.43 8.03 1dy3A1 GLY 46 HA2 -0.09 -0.06 0.28 -0.51 4.01 3.63 1dy3A1 GLY 46 HA3 -0.13 0.19 0.67 -0.51 4.01 4.23 1dy3A1 PRO 47 HA 0.08 -0.08 0.42 -0.51 4.44 4.35 1dy3A1 PRO 47 HB2 0.13 0.13 0.02 -0.04 2.28 2.52 1dy3A1 PRO 47 HB3 0.12 -0.05 0.05 -0.04 2.02 2.09 1dy3A1 PRO 47 HG2 0.28 0.11 0.02 -0.04 2.03 2.40 1dy3A1 PRO 47 HG3 0.22 -0.05 0.05 -0.04 2.03 2.21 1dy3A1 PRO 47 HD2 0.12 0.32 0.22 -0.04 3.68 4.31 1dy3A1 PRO 47 HD3 0.08 -0.00 0.22 -0.04 3.65 3.91 1dy3A1 GLN 48 H 0.05 0.05 0.18 -0.55 8.47 8.20 1dy3A1 GLN 48 HA 0.06 0.27 0.58 -0.75 4.36 4.51 1dy3A1 GLN 48 HB2 0.04 -0.08 0.05 -0.04 2.15 2.12 1dy3A1 GLN 48 HB3 0.04 -0.01 0.08 -0.04 2.02 2.09 1dy3A1 GLN 48 HG2 0.03 0.06 0.07 -0.04 2.40 2.52 1dy3A1 GLN 48 HG3 0.03 -0.07 0.04 -0.04 2.39 2.35 1dy3A1 GLN 48 HE21 0.03 0.63 -0.03 -0.04 6.97 7.57 1dy3A1 GLN 48 HE22 0.03 0.29 -0.23 -0.04 7.69 7.73 1dy3A1 ASP 49 H 0.06 0.01 -0.15 -0.55 8.40 7.77 1dy3A1 ASP 49 HA 0.04 0.17 0.65 -0.75 4.63 4.73 1dy3A1 ASP 49 HB2 0.03 0.01 0.13 -0.04 2.71 2.84 1dy3A1 ASP 49 HB3 0.04 -0.04 0.07 -0.04 2.70 2.73 1dy3A1 GLN 50 H 0.05 0.63 -0.23 -0.55 8.47 8.38 1dy3A1 GLN 50 HA 0.02 0.04 0.60 -0.75 4.36 4.27 1dy3A1 GLN 50 HB2 0.02 -0.02 0.06 -0.04 2.15 2.17 1dy3A1 GLN 50 HB3 0.06 0.01 -0.33 -0.04 2.02 1.72 1dy3A1 GLN 50 HG2 0.11 -0.02 -0.33 -0.04 2.40 2.12 1dy3A1 GLN 50 HG3 0.14 0.14 -0.21 -0.04 2.39 2.41 1dy3A1 GLN 50 HE21 0.20 0.22 -0.03 -0.04 6.97 7.32 1dy3A1 GLN 50 HE22 0.14 0.35 -0.08 -0.04 7.69 8.07 1dy3A1 PRO 51 HA 0.01 0.01 0.57 -0.51 4.44 4.52 1dy3A1 PRO 51 HB2 -0.05 0.22 0.10 -0.04 2.28 2.51 1dy3A1 PRO 51 HB3 0.00 -0.07 0.19 -0.04 2.02 2.09 1dy3A1 PRO 51 HG2 -0.04 0.16 0.19 -0.04 2.03 2.30 1dy3A1 PRO 51 HG3 -0.01 -0.04 0.12 -0.04 2.03 2.06 1dy3A1 PRO 51 HD2 -0.07 0.09 0.19 -0.04 3.68 3.85 1dy3A1 PRO 51 HD3 -0.01 0.09 0.23 -0.04 3.65 3.92 1dy3A1 ASP 52 H 0.04 0.00 0.20 -0.55 8.40 8.09 1dy3A1 ASP 52 HA 0.14 0.12 0.53 -0.75 4.63 4.66 1dy3A1 ASP 52 HB2 0.08 -0.09 0.04 -0.04 2.71 2.70 1dy3A1 ASP 52 HB3 0.16 0.08 -0.09 -0.04 2.70 2.81 1dy3A1 TYR 53 H 0.32 0.62 0.30 -0.55 8.29 8.98 1dy3A1 TYR 53 HA 0.06 0.25 0.82 -0.75 4.56 4.93 1dy3A1 TYR 53 HB2 -0.08 0.01 0.02 -0.04 3.06 2.97 1dy3A1 TYR 53 HB3 -0.08 0.02 -0.16 -0.04 2.98 2.72 1dy3A1 TYR 53 HD2 -0.08 -0.04 -0.11 -0.04 7.15 6.88 1dy3A1 TYR 53 HE2 -0.04 0.02 -0.16 -0.04 6.85 6.63 1dy3A1 LEU 54 H -0.06 0.65 0.39 -0.55 8.37 8.80 1dy3A1 LEU 54 HA 0.06 0.36 0.93 -0.75 4.35 4.94 1dy3A1 LEU 54 HB2 -1.62 -0.04 0.06 -0.04 1.64 -0.00 1dy3A1 LEU 54 HB3 -0.72 0.02 0.17 -0.04 1.64 1.07 1dy3A1 LEU 54 HG -0.58 0.00 -0.13 -0.04 1.64 0.88 1dy3A1 LEU 54 HD13 -0.45 0.00 -0.19 -0.04 0.93 0.25 1dy3A1 LEU 54 HD23 -1.24 -0.05 -0.20 -0.04 0.89 -0.64 1dy3A1 ASN 55 H 0.17 0.54 0.28 -0.55 8.53 8.96 1dy3A1 ASN 55 HA 0.05 0.40 1.08 -0.75 4.76 5.54 1dy3A1 ASN 55 HB2 0.20 -0.09 0.06 -0.04 2.88 3.01 1dy3A1 ASN 55 HB3 0.18 0.15 0.10 -0.04 2.79 3.19 1dy3A1 ASN 55 HD21 -0.22 -0.11 -0.02 -0.04 7.03 6.64 1dy3A1 ASN 55 HD22 0.06 0.35 0.24 -0.04 7.74 8.35 1dy3A1 ALA 56 H 0.08 0.56 0.41 -0.55 8.40 8.91 1dy3A1 ALA 56 HA 0.29 0.17 0.64 -0.75 4.34 4.68 1dy3A1 ALA 56 HB3 0.14 -0.00 -0.02 -0.04 1.41 1.49 1dy3A1 ALA 57 H 0.18 0.23 0.25 -0.55 8.40 8.51 1dy3A1 ALA 57 HA 0.10 0.31 0.96 -0.75 4.34 4.95 1dy3A1 ALA 57 HB3 0.10 0.02 -0.10 -0.04 1.41 1.39 1dy3A1 VAL 58 H 0.10 0.59 0.37 -0.55 8.24 8.74 1dy3A1 VAL 58 HA 0.08 0.25 1.08 -0.75 4.13 4.78 1dy3A1 VAL 58 HB 0.04 -0.05 0.08 -0.04 2.12 2.14 1dy3A1 VAL 58 HG13 0.00 0.03 -0.13 -0.04 0.97 0.83 1dy3A1 VAL 58 HG23 0.07 -0.01 -0.15 -0.04 0.95 0.82 1dy3A1 ALA 59 H 0.02 0.56 0.35 -0.55 8.40 8.78 1dy3A1 ALA 59 HA -0.28 0.25 1.06 -0.75 4.34 4.62 1dy3A1 ALA 59 HB3 -0.10 -0.02 0.12 -0.04 1.41 1.37 1dy3A1 LEU 60 H -0.28 0.75 0.40 -0.55 8.37 8.69 1dy3A1 LEU 60 HA -0.19 0.15 1.09 -0.75 4.35 4.64 1dy3A1 LEU 60 HB2 -0.09 -0.05 -0.12 -0.04 1.64 1.35 1dy3A1 LEU 60 HB3 -0.14 -0.06 0.08 -0.04 1.64 1.49 1dy3A1 LEU 60 HG -0.13 0.12 -0.26 -0.04 1.64 1.33 1dy3A1 LEU 60 HD13 -0.06 0.02 -0.29 -0.04 0.93 0.57 1dy3A1 LEU 60 HD23 -0.03 -0.02 -0.14 -0.04 0.89 0.66 1dy3A1 GLU 61 H -0.44 0.61 0.36 -0.55 8.60 8.58 1dy3A1 GLU 61 HA -0.25 0.21 0.93 -0.75 4.29 4.43 1dy3A1 GLU 61 HB2 -0.31 -0.08 0.06 -0.04 2.09 1.72 1dy3A1 GLU 61 HB3 -0.91 0.00 0.19 -0.04 1.99 1.23 1dy3A1 GLU 61 HG2 0.09 -0.07 -0.07 -0.04 2.34 2.25 1dy3A1 GLU 61 HG3 -0.07 0.07 -0.27 -0.04 2.34 2.04 1dy3A1 THR 62 H -0.17 0.93 0.43 -0.55 8.28 8.92 1dy3A1 THR 62 HA -0.04 0.33 1.07 -0.75 4.39 5.00 1dy3A1 THR 62 HB -0.07 -0.02 -0.26 -0.04 4.32 3.93 1dy3A1 THR 62 HG23 -0.04 0.02 -0.12 -0.04 1.22 1.04 1dy3A1 SER 63 H 0.01 0.50 0.29 -0.55 8.46 8.72 1dy3A1 SER 63 HA 0.03 0.23 0.85 -0.75 4.49 4.85 1dy3A1 SER 63 HB2 0.02 -0.07 0.19 -0.04 3.95 4.05 1dy3A1 SER 63 HB3 0.01 0.03 0.04 -0.04 3.93 3.97 1dy3A1 LEU 64 H 0.06 0.07 -0.12 -0.55 8.37 7.84 1dy3A1 LEU 64 HA 0.06 0.09 0.63 -0.75 4.35 4.38 1dy3A1 LEU 64 HB2 0.10 0.00 -0.07 -0.04 1.64 1.63 1dy3A1 LEU 64 HB3 0.07 -0.12 -0.03 -0.04 1.64 1.52 1dy3A1 LEU 64 HG -0.01 0.10 -0.05 -0.04 1.64 1.64 1dy3A1 LEU 64 HD13 -0.07 0.01 -0.15 -0.04 0.93 0.67 1dy3A1 LEU 64 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 1dy3A1 ALA 65 H 0.05 0.05 0.13 -0.55 8.40 8.08 1dy3A1 ALA 65 HA 0.03 0.23 0.49 -0.75 4.34 4.33 1dy3A1 ALA 65 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.45 1dy3A1 PRO 66 HA -0.72 0.15 0.35 -0.51 4.44 3.70 1dy3A1 PRO 66 HB2 -0.33 -0.00 -0.05 -0.04 2.28 1.86 1dy3A1 PRO 66 HB3 -0.82 0.08 0.00 -0.04 2.02 1.25 1dy3A1 PRO 66 HG2 -0.31 0.04 0.05 -0.04 2.03 1.77 1dy3A1 PRO 66 HG3 -0.90 0.12 0.04 -0.04 2.03 1.24 1dy3A1 PRO 66 HD2 -0.20 0.06 0.19 -0.04 3.68 3.70 1dy3A1 PRO 66 HD3 -0.32 0.26 0.18 -0.04 3.65 3.73 1dy3A1 GLU 67 H -0.14 0.15 -0.13 -0.55 8.60 7.94 1dy3A1 GLU 67 HA -0.05 0.11 0.45 -0.75 4.29 4.05 1dy3A1 GLU 67 HB2 -0.03 0.05 0.02 -0.04 2.09 2.09 1dy3A1 GLU 67 HB3 -0.06 0.01 0.03 -0.04 1.99 1.93 1dy3A1 GLU 67 HG2 -0.03 0.04 -0.16 -0.04 2.34 2.16 1dy3A1 GLU 67 HG3 -0.03 0.05 -0.04 -0.04 2.34 2.28 1dy3A1 GLU 68 H -0.02 0.08 -0.40 -0.55 8.60 7.71 1dy3A1 GLU 68 HA 0.04 0.08 0.47 -0.75 4.29 4.13 1dy3A1 GLU 68 HB2 0.06 0.06 0.07 -0.04 2.09 2.23 1dy3A1 GLU 68 HB3 0.10 0.07 0.02 -0.04 1.99 2.14 1dy3A1 GLU 68 HG2 0.03 0.06 0.00 -0.04 2.34 2.39 1dy3A1 GLU 68 HG3 0.01 -0.12 0.00 -0.04 2.34 2.19 1dy3A1 LEU 69 H 0.04 0.58 -0.18 -0.55 8.37 8.27 1dy3A1 LEU 69 HA 0.13 0.07 0.41 -0.75 4.35 4.21 1dy3A1 LEU 69 HB2 0.18 0.05 -0.04 -0.04 1.64 1.78 1dy3A1 LEU 69 HB3 0.11 0.11 0.06 -0.04 1.64 1.87 1dy3A1 LEU 69 HG 0.11 -0.05 -0.25 -0.04 1.64 1.41 1dy3A1 LEU 69 HD13 0.07 0.00 -0.05 -0.04 0.93 0.90 1dy3A1 LEU 69 HD23 0.24 0.00 -0.11 -0.04 0.89 0.98 1dy3A1 LEU 70 H 0.03 0.43 -0.24 -0.55 8.37 8.04 1dy3A1 LEU 70 HA 0.05 0.00 0.37 -0.75 4.35 4.03 1dy3A1 LEU 70 HB2 0.01 0.02 0.07 -0.04 1.64 1.70 1dy3A1 LEU 70 HB3 0.00 0.13 0.07 -0.04 1.64 1.80 1dy3A1 LEU 70 HG 0.01 -0.01 -0.16 -0.04 1.64 1.44 1dy3A1 LEU 70 HD13 0.04 -0.01 0.05 -0.04 0.93 0.97 1dy3A1 LEU 70 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.78 1dy3A1 ASN 71 H 0.02 0.42 -0.23 -0.55 8.53 8.20 1dy3A1 ASN 71 HA -0.03 0.00 0.47 -0.75 4.76 4.45 1dy3A1 ASN 71 HB2 -0.04 0.17 0.17 -0.04 2.88 3.13 1dy3A1 ASN 71 HB3 -0.13 -0.03 0.02 -0.04 2.79 2.61 1dy3A1 ASN 71 HD21 -0.02 -0.07 -0.05 -0.04 7.03 6.85 1dy3A1 ASN 71 HD22 -0.02 -0.01 0.02 -0.04 7.74 7.69 1dy3A1 HIS 72 H 0.14 0.43 -0.24 -0.55 8.41 8.20 1dy3A1 HIS 72 HA 0.01 0.03 0.48 -0.75 4.63 4.40 1dy3A1 HIS 72 HB2 0.03 0.12 0.16 -0.04 3.26 3.53 1dy3A1 HIS 72 HB3 0.02 0.00 -0.02 -0.04 3.20 3.16 1dy3A1 HIS 72 HD2 0.02 0.25 0.01 -0.04 6.97 7.21 1dy3A1 HIS 72 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 1dy3A1 THR 73 H 0.11 0.57 -0.01 -0.55 8.28 8.40 1dy3A1 THR 73 HA 0.07 0.05 0.45 -0.75 4.39 4.20 1dy3A1 THR 73 HB 0.06 -0.02 0.01 -0.04 4.32 4.33 1dy3A1 THR 73 HG23 0.08 0.03 -0.07 -0.04 1.22 1.21 1dy3A1 GLN 74 H 0.03 0.68 -0.13 -0.55 8.47 8.50 1dy3A1 GLN 74 HA 0.03 -0.00 0.48 -0.75 4.36 4.11 1dy3A1 GLN 74 HB2 -0.00 0.12 0.13 -0.04 2.15 2.37 1dy3A1 GLN 74 HB3 0.00 -0.06 0.04 -0.04 2.02 1.96 1dy3A1 GLN 74 HG2 0.03 -0.04 0.04 -0.04 2.40 2.38 1dy3A1 GLN 74 HG3 0.03 0.14 0.10 -0.04 2.39 2.62 1dy3A1 GLN 74 HE21 0.01 -0.02 0.00 -0.04 6.97 6.91 1dy3A1 GLN 74 HE22 0.02 0.01 0.02 -0.04 7.69 7.70 1dy3A1 ARG 75 H -0.00 0.45 -0.23 -0.55 8.46 8.12 1dy3A1 ARG 75 HA -0.01 0.01 0.49 -0.75 4.34 4.07 1dy3A1 ARG 75 HB2 -0.07 -0.00 0.11 -0.04 1.90 1.90 1dy3A1 ARG 75 HB3 -0.02 0.14 0.17 -0.04 1.80 2.05 1dy3A1 ARG 75 HG2 0.01 0.01 -0.36 -0.04 1.67 1.30 1dy3A1 ARG 75 HG3 -0.01 -0.06 0.02 -0.04 1.67 1.57 1dy3A1 ARG 75 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.12 1dy3A1 ARG 75 HD3 -0.06 -0.03 -0.02 -0.04 3.22 3.07 1dy3A1 ILE 76 H 0.03 0.52 -0.18 -0.55 8.25 8.07 1dy3A1 ILE 76 HA 0.02 0.02 0.45 -0.75 4.18 3.91 1dy3A1 ILE 76 HB 0.04 0.11 0.14 -0.04 1.89 2.14 1dy3A1 ILE 76 HG12 0.04 -0.06 -0.05 -0.04 1.49 1.39 1dy3A1 ILE 76 HG13 0.06 0.13 0.04 -0.04 1.21 1.40 1dy3A1 ILE 76 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.76 1dy3A1 ILE 76 HD13 0.05 -0.00 -0.22 -0.04 0.88 0.67 1dy3A1 GLU 77 H 0.02 0.54 -0.10 -0.55 8.60 8.52 1dy3A1 GLU 77 HA 0.02 0.01 0.32 -0.75 4.29 3.88 1dy3A1 GLU 77 HB2 0.02 0.10 0.18 -0.04 2.09 2.35 1dy3A1 GLU 77 HB3 0.02 -0.03 0.01 -0.04 1.99 1.95 1dy3A1 GLU 77 HG2 0.03 -0.03 -0.13 -0.04 2.34 2.17 1dy3A1 GLU 77 HG3 0.04 0.21 0.05 -0.04 2.34 2.59 1dy3A1 LEU 78 H 0.01 0.58 -0.15 -0.55 8.37 8.27 1dy3A1 LEU 78 HA 0.00 0.11 0.49 -0.75 4.35 4.20 1dy3A1 LEU 78 HB2 0.00 0.08 0.19 -0.04 1.64 1.87 1dy3A1 LEU 78 HB3 -0.00 0.09 0.18 -0.04 1.64 1.86 1dy3A1 LEU 78 HG -0.01 -0.05 0.03 -0.04 1.64 1.57 1dy3A1 LEU 78 HD13 -0.00 -0.02 -0.12 -0.04 0.93 0.75 1dy3A1 LEU 78 HD23 -0.00 -0.00 0.08 -0.04 0.89 0.92 1dy3A1 GLN 79 H 0.01 0.56 -0.18 -0.55 8.47 8.31 1dy3A1 GLN 79 HA 0.00 -0.03 0.37 -0.75 4.36 3.95 1dy3A1 GLN 79 HB2 0.01 0.15 0.09 -0.04 2.15 2.35 1dy3A1 GLN 79 HB3 0.01 -0.08 -0.00 -0.04 2.02 1.90 1dy3A1 GLN 79 HG2 0.01 -0.09 0.04 -0.04 2.40 2.31 1dy3A1 GLN 79 HG3 0.01 0.36 0.07 -0.04 2.39 2.79 1dy3A1 GLN 79 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.88 1dy3A1 GLN 79 HE22 0.01 0.05 -0.04 -0.04 7.69 7.67 1dy3A1 GLN 80 H 0.00 0.45 -0.39 -0.55 8.47 8.00 1dy3A1 GLN 80 HA -0.00 0.13 0.81 -0.75 4.36 4.54 1dy3A1 GLN 80 HB2 -0.00 0.05 0.08 -0.04 2.15 2.24 1dy3A1 GLN 80 HB3 -0.01 -0.07 0.13 -0.04 2.02 2.03 1dy3A1 GLN 80 HG2 -0.01 -0.01 -0.06 -0.04 2.40 2.28 1dy3A1 GLN 80 HG3 0.00 0.07 -0.11 -0.04 2.39 2.31 1dy3A1 GLN 80 HE21 -0.03 0.34 0.13 -0.04 6.97 7.37 1dy3A1 GLN 80 HE22 -0.03 -0.02 0.03 -0.04 7.69 7.63 1dy3A1 GLY 81 H 0.00 0.49 -0.47 -0.55 8.43 7.91 1dy3A1 GLY 81 HA2 0.00 0.03 0.26 -0.51 4.01 3.79 1dy3A1 GLY 81 HA3 -0.00 0.02 0.46 -0.51 4.01 3.98 1dy3A1 ARG 82 H 0.01 0.52 -0.07 -0.55 8.46 8.36 1dy3A1 ARG 82 HA 0.01 -0.05 0.53 -0.75 4.34 4.08 1dy3A1 ARG 82 HB2 0.02 0.05 0.07 -0.04 1.90 2.00 1dy3A1 ARG 82 HB3 0.01 -0.06 -0.21 -0.04 1.80 1.51 1dy3A1 ARG 82 HG2 0.03 -0.02 -0.04 -0.04 1.67 1.60 1dy3A1 ARG 82 HG3 0.02 -0.07 -0.33 -0.04 1.67 1.25 1dy3A1 ARG 82 HD2 0.03 -0.03 -0.00 -0.04 3.22 3.17 1dy3A1 ARG 82 HD3 0.04 0.08 0.05 -0.04 3.22 3.35 1dy3A1 VAL 83 H 0.01 0.23 0.14 -0.55 8.24 8.07 1dy3A1 VAL 83 HA 0.00 0.16 0.89 -0.75 4.13 4.43 1dy3A1 VAL 83 HB 0.00 -0.02 0.15 -0.04 2.12 2.21 1dy3A1 VAL 83 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.80 1dy3A1 VAL 83 HG23 0.00 0.04 -0.14 -0.04 0.95 0.80 1dy3A1 ARG 84 H 0.00 0.14 0.05 -0.55 8.46 8.10 1dy3A1 ARG 84 HA 0.00 0.24 0.84 -0.75 4.34 4.66 1dy3A1 ARG 84 HB2 -0.01 -0.02 -0.22 -0.04 1.90 1.61 1dy3A1 ARG 84 HB3 -0.01 0.08 0.06 -0.04 1.80 1.89 1dy3A1 ARG 84 HG2 0.02 0.01 -0.10 -0.04 1.67 1.56 1dy3A1 ARG 84 HG3 0.00 -0.03 0.00 -0.04 1.67 1.61 1dy3A1 ARG 84 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.13 1dy3A1 ARG 84 HD3 -0.01 0.01 -0.07 -0.04 3.22 3.11 1dy3A1 LYS 85 H -0.02 0.37 0.19 -0.55 8.42 8.40 1dy3A1 LYS 85 HA -0.03 0.09 0.62 -0.75 4.32 4.25 1dy3A1 LYS 85 HB2 -0.03 -0.12 0.12 -0.04 1.87 1.80 1dy3A1 LYS 85 HB3 -0.02 0.10 -0.07 -0.04 1.79 1.76 1dy3A1 LYS 85 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 1dy3A1 LYS 85 HG3 -0.03 0.04 0.04 -0.04 1.46 1.47 1dy3A1 LYS 85 HD2 -0.01 -0.06 -0.00 -0.04 1.69 1.57 1dy3A1 LYS 85 HD3 -0.01 0.03 -0.08 -0.04 1.68 1.59 1dy3A1 LYS 85 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1dy3A1 LYS 85 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 1dy3A1 ALA 86 H -0.05 0.14 0.11 -0.55 8.40 8.06 1dy3A1 ALA 86 HA -0.09 0.11 0.39 -0.75 4.34 4.01 1dy3A1 ALA 86 HB3 -0.07 0.00 0.09 -0.04 1.41 1.40 1dy3A1 GLU 87 H -0.07 0.02 -0.32 -0.55 8.60 7.68 1dy3A1 GLU 87 HA -0.17 0.04 0.61 -0.75 4.29 4.02 1dy3A1 GLU 87 HB2 -0.06 0.01 0.04 -0.04 2.09 2.03 1dy3A1 GLU 87 HB3 -0.06 -0.01 0.06 -0.04 1.99 1.93 1dy3A1 GLU 87 HG2 -0.04 -0.07 0.07 -0.04 2.34 2.26 1dy3A1 GLU 87 HG3 -0.02 0.05 0.04 -0.04 2.34 2.36 1dy3A1 ARG 88 H -0.39 0.13 0.20 -0.55 8.46 7.84 1dy3A1 ARG 88 HA -0.16 0.18 0.40 -0.75 4.34 4.00 1dy3A1 ARG 88 HB2 -1.24 -0.08 0.14 -0.04 1.90 0.68 1dy3A1 ARG 88 HB3 -1.38 0.01 -0.27 -0.04 1.80 0.12 1dy3A1 ARG 88 HG2 -0.26 -0.00 0.00 -0.04 1.67 1.36 1dy3A1 ARG 88 HG3 -0.35 0.24 0.08 -0.04 1.67 1.59 1dy3A1 ARG 88 HD2 -0.57 -0.03 -0.02 -0.04 3.22 2.56 1dy3A1 ARG 88 HD3 -0.24 -0.01 0.01 -0.04 3.22 2.93 1dy3A1 TRP 89 H -0.04 0.04 -0.02 -0.55 7.97 7.40 1dy3A1 TRP 89 HA 0.07 0.30 0.89 -0.75 4.62 5.13 1dy3A1 TRP 89 HB2 0.06 -0.06 0.14 -0.04 3.23 3.33 1dy3A1 TRP 89 HB3 0.07 0.09 0.20 -0.04 3.23 3.55 1dy3A1 TRP 89 HD1 0.10 0.13 -0.13 -0.04 7.22 7.28 1dy3A1 TRP 89 HE1 0.17 -0.01 -0.08 -0.04 10.20 10.25 1dy3A1 TRP 89 HE3 0.06 -0.00 0.02 -0.04 7.59 7.63 1dy3A1 TRP 89 HZ2 0.17 -0.00 -0.03 -0.04 7.44 7.53 1dy3A1 TRP 89 HZ3 0.05 -0.01 -0.00 -0.04 7.13 7.14 1dy3A1 TRP 89 HH2 0.08 0.00 -0.01 -0.04 7.19 7.21 1dy3A1 GLY 90 H 0.13 0.16 -0.43 -0.55 8.43 7.75 1dy3A1 GLY 90 HA2 0.14 0.13 0.58 -0.51 4.01 4.35 1dy3A1 GLY 90 HA3 0.09 0.01 0.25 -0.51 4.01 3.85 1dy3A1 PRO 91 HA 0.04 0.08 0.37 -0.51 4.44 4.42 1dy3A1 PRO 91 HB2 -0.03 -0.02 -0.08 -0.04 2.28 2.12 1dy3A1 PRO 91 HB3 -0.03 0.07 0.08 -0.04 2.02 2.10 1dy3A1 PRO 91 HG2 0.02 0.00 0.05 -0.04 2.03 2.06 1dy3A1 PRO 91 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 1dy3A1 PRO 91 HD2 0.06 0.04 0.18 -0.04 3.68 3.92 1dy3A1 PRO 91 HD3 0.07 0.18 0.12 -0.04 3.65 3.98 1dy3A1 ARG 92 H -0.05 0.16 0.09 -0.55 8.46 8.11 1dy3A1 ARG 92 HA 0.02 0.15 0.60 -0.75 4.34 4.36 1dy3A1 ARG 92 HB2 0.05 -0.03 0.01 -0.04 1.90 1.89 1dy3A1 ARG 92 HB3 0.08 0.20 -0.32 -0.04 1.80 1.72 1dy3A1 ARG 92 HG2 0.07 -0.07 -0.51 -0.04 1.67 1.12 1dy3A1 ARG 92 HG3 0.11 0.05 -0.31 -0.04 1.67 1.47 1dy3A1 ARG 92 HD2 0.16 -0.16 -0.05 -0.04 3.22 3.12 1dy3A1 ARG 92 HD3 0.36 -0.04 -0.23 -0.04 3.22 3.27 1dy3A1 THR 93 H 0.00 0.22 0.07 -0.55 8.28 8.02 1dy3A1 THR 93 HA -0.04 0.02 0.56 -0.75 4.39 4.18 1dy3A1 THR 93 HB -0.02 0.10 0.04 -0.04 4.32 4.39 1dy3A1 THR 93 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.10 1dy3A1 LEU 94 H 0.01 0.12 -0.06 -0.55 8.37 7.89 1dy3A1 LEU 94 HA -0.01 0.26 0.75 -0.75 4.35 4.60 1dy3A1 LEU 94 HB2 -0.02 0.11 -0.24 -0.04 1.64 1.45 1dy3A1 LEU 94 HB3 0.00 -0.04 -0.03 -0.04 1.64 1.54 1dy3A1 LEU 94 HG 0.01 -0.06 -0.33 -0.04 1.64 1.22 1dy3A1 LEU 94 HD13 -0.03 0.03 -0.05 -0.04 0.93 0.83 1dy3A1 LEU 94 HD23 0.00 -0.01 -0.20 -0.04 0.89 0.65 1dy3A1 ASP 95 H 0.03 0.54 0.25 -0.55 8.40 8.68 1dy3A1 ASP 95 HA 0.07 0.12 0.83 -0.75 4.63 4.89 1dy3A1 ASP 95 HB2 0.11 0.03 -0.20 -0.04 2.71 2.61 1dy3A1 ASP 95 HB3 0.10 -0.05 0.09 -0.04 2.70 2.79 1dy3A1 LEU 96 H 0.07 0.23 0.05 -0.55 8.37 8.17 1dy3A1 LEU 96 HA 0.06 0.36 1.01 -0.75 4.35 5.03 1dy3A1 LEU 96 HB2 0.06 -0.02 0.11 -0.04 1.64 1.74 1dy3A1 LEU 96 HB3 0.06 -0.00 -0.00 -0.04 1.64 1.65 1dy3A1 LEU 96 HG 0.03 -0.07 -0.26 -0.04 1.64 1.30 1dy3A1 LEU 96 HD13 0.04 0.04 -0.03 -0.04 0.93 0.94 1dy3A1 LEU 96 HD23 0.02 0.04 -0.07 -0.04 0.89 0.84 1dy3A1 ASP 97 H 0.08 0.56 0.22 -0.55 8.40 8.72 1dy3A1 ASP 97 HA 0.14 0.24 1.11 -0.75 4.63 5.36 1dy3A1 ASP 97 HB2 0.08 -0.05 0.03 -0.04 2.71 2.73 1dy3A1 ASP 97 HB3 0.23 0.03 -0.22 -0.04 2.70 2.70 1dy3A1 ILE 98 H 0.15 0.19 0.11 -0.55 8.25 8.15 1dy3A1 ILE 98 HA 0.13 0.17 0.67 -0.75 4.18 4.40 1dy3A1 ILE 98 HB 0.13 -0.01 0.11 -0.04 1.89 2.07 1dy3A1 ILE 98 HG12 0.13 0.05 -0.14 -0.04 1.49 1.49 1dy3A1 ILE 98 HG13 0.10 -0.02 -0.09 -0.04 1.21 1.17 1dy3A1 ILE 98 HG23 0.21 -0.00 -0.21 -0.04 0.93 0.88 1dy3A1 ILE 98 HD13 0.09 -0.01 -0.11 -0.04 0.88 0.81 1dy3A1 MET 99 H 0.13 0.60 0.45 -0.55 8.47 9.10 1dy3A1 MET 99 HA 0.17 -0.02 0.73 -0.75 4.52 4.65 1dy3A1 MET 99 HB2 0.10 0.08 0.11 -0.04 2.15 2.39 1dy3A1 MET 99 HB3 0.05 -0.04 0.00 -0.04 2.03 2.01 1dy3A1 MET 99 HG2 -0.04 -0.06 -0.01 -0.04 2.63 2.47 1dy3A1 MET 99 HG3 0.04 0.02 -0.01 -0.04 2.56 2.57 1dy3A1 MET 99 HE3 0.04 0.01 -0.23 -0.04 2.10 1.87 1dy3A1 LEU 100 H 0.17 0.36 0.31 -0.55 8.37 8.66 1dy3A1 LEU 100 HA 0.15 0.18 0.86 -0.75 4.35 4.79 1dy3A1 LEU 100 HB2 0.24 -0.09 0.04 -0.04 1.64 1.79 1dy3A1 LEU 100 HB3 0.11 0.20 0.01 -0.04 1.64 1.92 1dy3A1 LEU 100 HG -0.13 0.06 -0.04 -0.04 1.64 1.49 1dy3A1 LEU 100 HD13 0.08 0.07 0.06 -0.04 0.93 1.10 1dy3A1 LEU 100 HD23 -0.14 -0.05 -0.20 -0.04 0.89 0.45 1dy3A1 PHE 101 H 0.20 0.32 -0.03 -0.55 8.34 8.28 1dy3A1 PHE 101 HA 0.01 0.13 0.89 -0.75 4.62 4.90 1dy3A1 PHE 101 HB2 0.04 -0.02 -0.19 -0.04 3.15 2.93 1dy3A1 PHE 101 HB3 0.03 -0.03 0.07 -0.04 3.06 3.10 1dy3A1 PHE 101 HD2 0.01 -0.05 -0.11 -0.04 7.28 7.10 1dy3A1 PHE 101 HE2 -0.00 0.01 -0.13 -0.04 7.38 7.22 1dy3A1 PHE 101 HZ -0.00 0.40 -0.12 -0.04 7.32 7.55 1dy3A1 GLY 102 H -0.23 0.77 0.27 -0.55 8.43 8.68 1dy3A1 GLY 102 HA2 -0.09 0.04 0.43 -0.51 4.01 3.89 1dy3A1 GLY 102 HA3 -0.05 -0.02 0.45 -0.51 4.01 3.87 1dy3A1 ASN 103 H 0.04 0.10 0.20 -0.55 8.53 8.32 1dy3A1 ASN 103 HA 0.05 0.24 0.97 -0.75 4.76 5.27 1dy3A1 ASN 103 HB2 0.03 -0.05 0.12 -0.04 2.88 2.95 1dy3A1 ASN 103 HB3 0.04 0.01 0.23 -0.04 2.79 3.03 1dy3A1 ASN 103 HD21 0.01 0.03 -0.04 -0.04 7.03 6.98 1dy3A1 ASN 103 HD22 0.01 -0.04 -0.02 -0.04 7.74 7.65 1dy3A1 GLU 104 H 0.13 0.48 -0.03 -0.55 8.60 8.64 1dy3A1 GLU 104 HA 0.08 0.03 0.51 -0.75 4.29 4.15 1dy3A1 GLU 104 HB2 0.18 -0.01 0.01 -0.04 2.09 2.23 1dy3A1 GLU 104 HB3 0.08 -0.02 -0.07 -0.04 1.99 1.94 1dy3A1 GLU 104 HG2 0.19 -0.12 0.10 -0.04 2.34 2.47 1dy3A1 GLU 104 HG3 0.43 -0.02 -0.01 -0.04 2.34 2.71 1dy3A1 VAL 105 H 0.05 0.17 0.17 -0.55 8.24 8.09 1dy3A1 VAL 105 HA 0.07 0.30 0.89 -0.75 4.13 4.63 1dy3A1 VAL 105 HB 0.04 -0.06 0.21 -0.04 2.12 2.26 1dy3A1 VAL 105 HG13 0.03 -0.00 -0.05 -0.04 0.97 0.92 1dy3A1 VAL 105 HG23 0.06 0.02 -0.03 -0.04 0.95 0.96 1dy3A1 ILE 106 H 0.05 0.83 0.27 -0.55 8.25 8.84 1dy3A1 ILE 106 HA 0.01 0.13 0.94 -0.75 4.18 4.50 1dy3A1 ILE 106 HB 0.01 -0.05 -0.01 -0.04 1.89 1.79 1dy3A1 ILE 106 HG12 -0.02 0.05 -0.15 -0.04 1.49 1.33 1dy3A1 ILE 106 HG13 0.03 -0.03 -0.55 -0.04 1.21 0.62 1dy3A1 ILE 106 HG23 -0.03 0.02 -0.07 -0.04 0.93 0.80 1dy3A1 ILE 106 HD13 -0.11 -0.01 -0.11 -0.04 0.88 0.61 1dy3A1 ASN 107 H -0.00 0.14 0.06 -0.55 8.53 8.19 1dy3A1 ASN 107 HA -0.00 0.22 0.97 -0.75 4.76 5.20 1dy3A1 ASN 107 HB2 0.00 -0.04 0.18 -0.04 2.88 2.98 1dy3A1 ASN 107 HB3 -0.00 0.00 0.10 -0.04 2.79 2.85 1dy3A1 ASN 107 HD21 0.02 0.00 -0.06 -0.04 7.03 6.95 1dy3A1 ASN 107 HD22 0.01 -0.01 0.06 -0.04 7.74 7.76 1dy3A1 THR 108 H -0.02 0.77 0.13 -0.55 8.28 8.62 1dy3A1 THR 108 HA -0.02 0.25 0.97 -0.75 4.39 4.84 1dy3A1 THR 108 HB -0.02 -0.09 0.17 -0.04 4.32 4.34 1dy3A1 THR 108 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.09 1dy3A1 GLU 109 H -0.02 0.14 0.14 -0.55 8.60 8.32 1dy3A1 GLU 109 HA -0.03 0.14 0.35 -0.75 4.29 3.99 1dy3A1 GLU 109 HB2 -0.02 -0.00 0.14 -0.04 2.09 2.16 1dy3A1 GLU 109 HB3 -0.02 -0.02 0.08 -0.04 1.99 1.99 1dy3A1 GLU 109 HG2 -0.03 0.03 0.00 -0.04 2.34 2.31 1dy3A1 GLU 109 HG3 -0.03 0.02 0.04 -0.04 2.34 2.33 1dy3A1 ARG 110 H -0.02 -0.04 -0.18 -0.55 8.46 7.67 1dy3A1 ARG 110 HA -0.02 0.23 0.64 -0.75 4.34 4.43 1dy3A1 ARG 110 HB2 -0.02 -0.07 -0.04 -0.04 1.90 1.72 1dy3A1 ARG 110 HB3 -0.01 0.04 -0.03 -0.04 1.80 1.76 1dy3A1 ARG 110 HG2 -0.02 0.06 -0.05 -0.04 1.67 1.62 1dy3A1 ARG 110 HG3 -0.02 -0.07 -0.02 -0.04 1.67 1.52 1dy3A1 ARG 110 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.15 1dy3A1 ARG 110 HD3 -0.02 -0.05 -0.03 -0.04 3.22 3.08 1dy3A1 LEU 111 H -0.02 -0.02 -0.32 -0.55 8.37 7.47 1dy3A1 LEU 111 HA -0.00 0.14 0.74 -0.75 4.35 4.47 1dy3A1 LEU 111 HB2 -0.02 -0.01 -0.47 -0.04 1.64 1.10 1dy3A1 LEU 111 HB3 -0.03 -0.11 -0.05 -0.04 1.64 1.42 1dy3A1 LEU 111 HG -0.02 0.01 -0.29 -0.04 1.64 1.30 1dy3A1 LEU 111 HD13 0.03 0.02 -0.05 -0.04 0.93 0.89 1dy3A1 LEU 111 HD23 -0.09 -0.01 -0.26 -0.04 0.89 0.49 1dy3A1 THR 112 H 0.01 0.24 0.04 -0.55 8.28 8.02 1dy3A1 THR 112 HA 0.01 0.35 0.89 -0.75 4.39 4.89 1dy3A1 THR 112 HB -0.02 -0.10 0.16 -0.04 4.32 4.32 1dy3A1 THR 112 HG23 0.04 0.04 -0.01 -0.04 1.22 1.25 1dy3A1 VAL 113 H 0.04 0.65 0.23 -0.55 8.24 8.61 1dy3A1 VAL 113 HA 0.11 0.04 0.35 -0.75 4.13 3.89 1dy3A1 VAL 113 HB 0.07 -0.12 0.01 -0.04 2.12 2.03 1dy3A1 VAL 113 HG13 0.16 0.07 -0.17 -0.04 0.97 0.98 1dy3A1 VAL 113 HG23 0.08 0.00 -0.32 -0.04 0.95 0.67 1dy3A1 PRO 114 HA 0.16 0.28 0.52 -0.51 4.44 4.89 1dy3A1 PRO 114 HB2 0.15 0.03 -0.06 -0.04 2.28 2.36 1dy3A1 PRO 114 HB3 0.26 0.04 0.16 -0.04 2.02 2.44 1dy3A1 PRO 114 HG2 0.20 -0.06 0.11 -0.04 2.03 2.23 1dy3A1 PRO 114 HG3 0.20 0.05 0.16 -0.04 2.03 2.40 1dy3A1 PRO 114 HD2 0.09 0.04 0.22 -0.04 3.68 3.99 1dy3A1 PRO 114 HD3 0.10 0.18 0.46 -0.04 3.65 4.35 1dy3A1 HIS 115 H 0.23 0.41 0.37 -0.55 8.41 8.87 1dy3A1 HIS 115 HA 0.14 0.21 0.52 -0.75 4.63 4.75 1dy3A1 HIS 115 HB2 0.08 0.20 0.23 -0.04 3.26 3.73 1dy3A1 HIS 115 HB3 0.03 -0.12 0.20 -0.04 3.20 3.27 1dy3A1 HIS 115 HD2 0.12 0.06 -0.02 -0.04 6.97 7.08 1dy3A1 HIS 115 HE1 -0.21 0.06 -0.10 -0.04 7.75 7.46 1dy3A1 TYR 116 H 0.03 0.17 0.20 -0.55 8.29 8.13 1dy3A1 TYR 116 HA -0.01 0.16 0.21 -0.75 4.56 4.16 1dy3A1 TYR 116 HB2 -0.03 0.02 0.09 -0.04 3.06 3.10 1dy3A1 TYR 116 HB3 -0.09 0.04 0.14 -0.04 2.98 3.03 1dy3A1 TYR 116 HD2 -0.27 -0.01 -0.03 -0.04 7.15 6.81 1dy3A1 TYR 116 HE2 0.08 0.02 -0.06 -0.04 6.85 6.85 1dy3A1 ASP 117 H -0.06 0.04 -0.31 -0.55 8.40 7.52 1dy3A1 ASP 117 HA -0.23 0.26 0.92 -0.75 4.63 4.83 1dy3A1 ASP 117 HB2 -1.37 0.01 -0.15 -0.04 2.71 1.16 1dy3A1 ASP 117 HB3 -0.42 0.01 -0.10 -0.04 2.70 2.16 1dy3A1 MET 118 H 0.08 0.41 -0.13 -0.55 8.47 8.28 1dy3A1 MET 118 HA -0.30 0.04 0.28 -0.75 4.52 3.78 1dy3A1 MET 118 HB2 -0.12 -0.01 0.02 -0.04 2.15 2.00 1dy3A1 MET 118 HB3 -0.13 -0.03 0.09 -0.04 2.03 1.92 1dy3A1 MET 118 HG2 0.08 0.34 0.06 -0.04 2.63 3.07 1dy3A1 MET 118 HG3 0.05 -0.01 -0.14 -0.04 2.56 2.41 1dy3A1 MET 118 HE3 0.07 -0.01 -0.13 -0.04 2.10 2.00 1dy3A1 LYS 119 H -0.14 0.17 -0.33 -0.55 8.42 7.57 1dy3A1 LYS 119 HA -0.17 0.08 0.28 -0.75 4.32 3.76 1dy3A1 LYS 119 HB2 -0.16 0.04 -0.04 -0.04 1.87 1.67 1dy3A1 LYS 119 HB3 -0.17 0.03 0.05 -0.04 1.79 1.66 1dy3A1 LYS 119 HG2 -0.59 -0.01 -0.07 -0.04 1.46 0.75 1dy3A1 LYS 119 HG3 -0.36 -0.02 -0.05 -0.04 1.46 0.99 1dy3A1 LYS 119 HD2 -0.27 0.05 -0.05 -0.04 1.69 1.37 1dy3A1 LYS 119 HD3 -0.36 0.00 -0.05 -0.04 1.68 1.24 1dy3A1 LYS 119 HE2 -1.59 -0.03 -0.08 -0.04 2.99 1.25 1dy3A1 LYS 119 HE3 -0.67 0.03 -0.05 -0.04 2.99 2.25 1dy3A1 ASN 120 H -0.16 0.45 -0.49 -0.55 8.53 7.79 1dy3A1 ASN 120 HA 0.11 0.18 0.76 -0.75 4.76 5.06 1dy3A1 ASN 120 HB2 -0.13 0.12 0.04 -0.04 2.88 2.87 1dy3A1 ASN 120 HB3 -0.04 -0.03 0.12 -0.04 2.79 2.80 1dy3A1 ASN 120 HD21 -0.06 0.00 -0.04 -0.04 7.03 6.90 1dy3A1 ASN 120 HD22 -0.10 0.01 0.02 -0.04 7.74 7.63 1dy3A1 ARG 121 H -0.35 0.48 -0.21 -0.55 8.46 7.83 1dy3A1 ARG 121 HA -0.36 0.21 1.02 -0.75 4.34 4.45 1dy3A1 ARG 121 HB2 -0.73 -0.01 0.15 -0.04 1.90 1.27 1dy3A1 ARG 121 HB3 -1.70 -0.08 -0.03 -0.04 1.80 -0.04 1dy3A1 ARG 121 HG2 -0.34 0.08 -0.19 -0.04 1.67 1.17 1dy3A1 ARG 121 HG3 -0.34 0.18 -0.23 -0.04 1.67 1.23 1dy3A1 ARG 121 HD2 -0.45 -0.08 -0.19 -0.04 3.22 2.46 1dy3A1 ARG 121 HD3 -0.36 0.02 -0.12 -0.04 3.22 2.72 1dy3A1 GLY 122 H -0.30 0.30 0.09 -0.55 8.43 7.98 1dy3A1 GLY 122 HA2 -0.93 0.05 0.31 -0.51 4.01 2.94 1dy3A1 GLY 122 HA3 -0.19 0.16 0.28 -0.51 4.01 3.75 1dy3A1 PHE 123 H -0.27 0.10 -0.29 -0.55 8.34 7.33 1dy3A1 PHE 123 HA -0.02 0.11 0.40 -0.75 4.62 4.36 1dy3A1 PHE 123 HB2 -0.03 0.04 0.02 -0.04 3.15 3.14 1dy3A1 PHE 123 HB3 -0.02 0.04 -0.01 -0.04 3.06 3.03 1dy3A1 PHE 123 HD2 -0.10 0.03 -0.20 -0.04 7.28 6.97 1dy3A1 PHE 123 HE2 -0.17 0.01 -0.09 -0.04 7.38 7.09 1dy3A1 PHE 123 HZ -0.20 0.02 -0.10 -0.04 7.32 7.01 1dy3A1 MET 124 H -0.61 0.31 -0.40 -0.55 8.47 7.22 1dy3A1 MET 124 HA -0.07 0.20 0.86 -0.75 4.52 4.76 1dy3A1 MET 124 HB2 -0.45 0.13 0.14 -0.04 2.15 1.93 1dy3A1 MET 124 HB3 -0.22 -0.05 -0.03 -0.04 2.03 1.69 1dy3A1 MET 124 HG2 -0.11 0.02 -0.03 -0.04 2.63 2.47 1dy3A1 MET 124 HG3 -0.43 -0.03 -0.17 -0.04 2.56 1.89 1dy3A1 MET 124 HE3 -0.38 0.00 -0.09 -0.04 2.10 1.59 1dy3A1 LEU 125 H -0.43 0.49 0.09 -0.55 8.37 7.97 1dy3A1 LEU 125 HA -0.22 0.01 0.34 -0.75 4.35 3.73 1dy3A1 LEU 125 HB2 -0.80 0.02 0.04 -0.04 1.64 0.85 1dy3A1 LEU 125 HB3 -0.52 -0.03 -0.05 -0.04 1.64 0.99 1dy3A1 LEU 125 HG -0.46 0.22 0.03 -0.04 1.64 1.39 1dy3A1 LEU 125 HD13 -0.51 -0.02 -0.12 -0.04 0.93 0.24 1dy3A1 LEU 125 HD23 -0.09 -0.05 -0.19 -0.04 0.89 0.52 1dy3A1 TRP 126 H -0.19 0.64 -0.02 -0.55 7.97 7.85 1dy3A1 TRP 126 HA -0.05 0.04 0.38 -0.75 4.62 4.24 1dy3A1 TRP 126 HB2 -0.30 0.12 0.05 -0.04 3.23 3.06 1dy3A1 TRP 126 HB3 -0.22 -0.06 -0.09 -0.04 3.23 2.82 1dy3A1 TRP 126 HD1 -0.16 0.03 -0.05 -0.04 7.22 7.00 1dy3A1 TRP 126 HE1 0.03 0.21 -0.24 -0.04 10.20 10.16 1dy3A1 TRP 126 HE3 0.09 -0.04 0.01 -0.04 7.59 7.60 1dy3A1 TRP 126 HZ2 0.05 0.26 -0.13 -0.04 7.44 7.58 1dy3A1 TRP 126 HZ3 -0.02 -0.01 -0.04 -0.04 7.13 7.01 1dy3A1 TRP 126 HH2 -0.02 0.01 -0.07 -0.04 7.19 7.07 1dy3A1 PRO 127 HA 0.23 0.03 0.45 -0.51 4.44 4.65 1dy3A1 PRO 127 HB2 0.11 0.06 -0.19 -0.04 2.28 2.23 1dy3A1 PRO 127 HB3 0.29 -0.00 -0.01 -0.04 2.02 2.26 1dy3A1 PRO 127 HG2 0.08 0.31 -0.11 -0.04 2.03 2.28 1dy3A1 PRO 127 HG3 -0.24 0.00 -0.09 -0.04 2.03 1.66 1dy3A1 PRO 127 HD2 -0.02 0.15 -0.74 -0.04 3.68 3.03 1dy3A1 PRO 127 HD3 0.01 0.12 -0.07 -0.04 3.65 3.66 1dy3A1 LEU 128 H 0.01 0.44 -0.38 -0.55 8.37 7.89 1dy3A1 LEU 128 HA -0.01 -0.01 0.36 -0.75 4.35 3.93 1dy3A1 LEU 128 HB2 -0.08 0.04 0.03 -0.04 1.64 1.59 1dy3A1 LEU 128 HB3 -0.09 0.12 0.09 -0.04 1.64 1.72 1dy3A1 LEU 128 HG -0.25 0.03 -0.24 -0.04 1.64 1.14 1dy3A1 LEU 128 HD13 -0.49 -0.02 -0.05 -0.04 0.93 0.32 1dy3A1 LEU 128 HD23 -0.25 -0.02 -0.11 -0.04 0.89 0.47 1dy3A1 PHE 129 H 0.13 0.56 -0.22 -0.55 8.34 8.27 1dy3A1 PHE 129 HA -0.08 0.03 0.11 -0.75 4.62 3.93 1dy3A1 PHE 129 HB2 -0.16 0.02 0.04 -0.04 3.15 3.02 1dy3A1 PHE 129 HB3 0.08 0.14 0.12 -0.04 3.06 3.36 1dy3A1 PHE 129 HD2 0.12 0.01 -0.07 -0.04 7.28 7.30 1dy3A1 PHE 129 HE2 0.08 0.03 0.04 -0.04 7.38 7.49 1dy3A1 PHE 129 HZ 0.07 -0.02 0.01 -0.04 7.32 7.34 1dy3A1 GLU 130 H 0.18 0.37 -0.37 -0.55 8.60 8.23 1dy3A1 GLU 130 HA -0.03 0.02 0.42 -0.75 4.29 3.93 1dy3A1 GLU 130 HB2 0.25 0.01 0.10 -0.04 2.09 2.40 1dy3A1 GLU 130 HB3 0.18 0.15 0.13 -0.04 1.99 2.40 1dy3A1 GLU 130 HG2 0.07 0.05 -0.17 -0.04 2.34 2.25 1dy3A1 GLU 130 HG3 0.10 -0.01 0.06 -0.04 2.34 2.44 1dy3A1 ILE 131 H 0.02 0.33 -0.32 -0.55 8.25 7.73 1dy3A1 ILE 131 HA -0.00 0.18 0.86 -0.75 4.18 4.46 1dy3A1 ILE 131 HB 0.07 -0.07 -0.03 -0.04 1.89 1.82 1dy3A1 ILE 131 HG12 0.05 0.16 0.06 -0.04 1.49 1.72 1dy3A1 ILE 131 HG13 0.04 0.05 -0.22 -0.04 1.21 1.04 1dy3A1 ILE 131 HG23 0.07 -0.00 -0.23 -0.04 0.93 0.73 1dy3A1 ILE 131 HD13 0.18 -0.03 -0.29 -0.04 0.88 0.69 1dy3A1 ALA 132 H -0.12 0.39 -0.27 -0.55 8.40 7.85 1dy3A1 ALA 132 HA -0.08 0.10 0.60 -0.75 4.34 4.20 1dy3A1 ALA 132 HB3 -0.18 -0.01 -0.02 -0.04 1.41 1.17 1dy3A1 PRO 133 HA -0.44 0.06 0.47 -0.51 4.44 4.02 1dy3A1 PRO 133 HB2 -0.24 -0.04 0.00 -0.04 2.28 1.96 1dy3A1 PRO 133 HB3 -0.97 0.09 0.12 -0.04 2.02 1.22 1dy3A1 PRO 133 HG2 -0.15 -0.04 0.03 -0.04 2.03 1.83 1dy3A1 PRO 133 HG3 -0.26 0.10 0.03 -0.04 2.03 1.85 1dy3A1 PRO 133 HD2 -0.12 0.08 -0.03 -0.04 3.68 3.56 1dy3A1 PRO 133 HD3 -0.21 0.24 -0.31 -0.04 3.65 3.34 1dy3A1 GLU 134 H -0.08 0.13 -0.26 -0.55 8.60 7.84 1dy3A1 GLU 134 HA -0.00 0.17 0.73 -0.75 4.29 4.43 1dy3A1 GLU 134 HB2 -0.03 0.01 0.01 -0.04 2.09 2.04 1dy3A1 GLU 134 HB3 -0.02 0.00 0.12 -0.04 1.99 2.06 1dy3A1 GLU 134 HG2 -0.04 -0.01 -0.05 -0.04 2.34 2.19 1dy3A1 GLU 134 HG3 -0.02 0.01 -0.02 -0.04 2.34 2.28 1dy3A1 LEU 135 H -0.09 0.40 -0.45 -0.55 8.37 7.69 1dy3A1 LEU 135 HA -0.11 0.01 0.35 -0.75 4.35 3.85 1dy3A1 LEU 135 HB2 -0.25 0.10 0.08 -0.04 1.64 1.53 1dy3A1 LEU 135 HB3 -0.25 -0.07 0.00 -0.04 1.64 1.29 1dy3A1 LEU 135 HG -0.48 -0.02 -0.29 -0.04 1.64 0.81 1dy3A1 LEU 135 HD13 -0.18 -0.01 -0.00 -0.04 0.93 0.69 1dy3A1 LEU 135 HD23 -0.67 -0.01 -0.09 -0.04 0.89 0.08 1dy3A1 VAL 136 H -0.11 0.23 0.20 -0.55 8.24 8.01 1dy3A1 VAL 136 HA -0.01 0.10 0.95 -0.75 4.13 4.42 1dy3A1 VAL 136 HB -0.01 -0.03 0.07 -0.04 2.12 2.10 1dy3A1 VAL 136 HG13 0.04 0.06 -0.22 -0.04 0.97 0.81 1dy3A1 VAL 136 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.84 1dy3A1 PHE 137 H 0.26 0.67 0.16 -0.55 8.34 8.88 1dy3A1 PHE 137 HA -0.01 0.16 0.58 -0.75 4.62 4.60 1dy3A1 PHE 137 HB2 -0.02 -0.06 0.06 -0.04 3.15 3.09 1dy3A1 PHE 137 HB3 -0.01 -0.04 0.05 -0.04 3.06 3.02 1dy3A1 PHE 137 HD2 -0.03 0.11 -0.09 -0.04 7.28 7.23 1dy3A1 PHE 137 HE2 -0.08 -0.02 -0.13 -0.04 7.38 7.12 1dy3A1 PHE 137 HZ -0.12 0.00 -0.14 -0.04 7.32 7.02 1dy3A1 PRO 138 HA 0.06 0.11 0.37 -0.51 4.44 4.47 1dy3A1 PRO 138 HB2 0.09 -0.02 -0.00 -0.04 2.28 2.30 1dy3A1 PRO 138 HB3 0.07 0.18 0.06 -0.04 2.02 2.29 1dy3A1 PRO 138 HG2 0.11 0.14 -0.02 -0.04 2.03 2.22 1dy3A1 PRO 138 HG3 0.08 0.05 0.03 -0.04 2.03 2.15 1dy3A1 PRO 138 HD2 0.27 0.05 0.20 -0.04 3.68 4.16 1dy3A1 PRO 138 HD3 0.11 0.14 0.25 -0.04 3.65 4.11 1dy3A1 ASP 139 H 0.12 0.03 -0.35 -0.55 8.40 7.66 1dy3A1 ASP 139 HA 0.04 0.19 0.61 -0.75 4.63 4.71 1dy3A1 ASP 139 HB2 0.00 0.03 0.14 -0.04 2.71 2.84 1dy3A1 ASP 139 HB3 0.02 0.03 0.05 -0.04 2.70 2.76 1dy3A1 GLY 140 H 0.08 0.66 -0.40 -0.55 8.43 8.23 1dy3A1 GLY 140 HA2 0.04 0.05 0.24 -0.51 4.01 3.83 1dy3A1 GLY 140 HA3 0.03 0.12 0.55 -0.51 4.01 4.20 1dy3A1 GLU 141 H 0.06 0.00 -0.37 -0.55 8.60 7.74 1dy3A1 GLU 141 HA 0.02 0.12 0.46 -0.75 4.29 4.13 1dy3A1 GLU 141 HB2 -0.06 -0.09 -0.02 -0.04 2.09 1.89 1dy3A1 GLU 141 HB3 -0.02 0.06 -0.07 -0.04 1.99 1.92 1dy3A1 GLU 141 HG2 -0.04 0.04 -0.03 -0.04 2.34 2.27 1dy3A1 GLU 141 HG3 -0.06 0.01 -0.06 -0.04 2.34 2.19 1dy3A1 MET 142 H 0.03 0.13 0.20 -0.55 8.47 8.28 1dy3A1 MET 142 HA 0.06 0.25 0.83 -0.75 4.52 4.91 1dy3A1 MET 142 HB2 -0.01 -0.15 0.15 -0.04 2.15 2.10 1dy3A1 MET 142 HB3 -0.00 0.05 0.08 -0.04 2.03 2.11 1dy3A1 MET 142 HG2 0.01 0.10 -0.02 -0.04 2.63 2.69 1dy3A1 MET 142 HG3 0.01 0.05 0.07 -0.04 2.56 2.65 1dy3A1 MET 142 HE3 -0.01 -0.02 0.03 -0.04 2.10 2.07 1dy3A1 LEU 143 H 0.02 0.75 0.23 -0.55 8.37 8.82 1dy3A1 LEU 143 HA 0.17 0.01 0.34 -0.75 4.35 4.12 1dy3A1 LEU 143 HB2 -0.12 -0.00 -0.00 -0.04 1.64 1.47 1dy3A1 LEU 143 HB3 0.01 0.13 0.11 -0.04 1.64 1.85 1dy3A1 LEU 143 HG -0.02 -0.01 -0.27 -0.04 1.64 1.30 1dy3A1 LEU 143 HD13 -0.06 -0.02 -0.03 -0.04 0.93 0.78 1dy3A1 LEU 143 HD23 -0.00 0.04 -0.14 -0.04 0.89 0.74 1dy3A1 ARG 144 H -0.01 0.25 -0.04 -0.55 8.46 8.11 1dy3A1 ARG 144 HA -0.46 0.07 0.45 -0.75 4.34 3.64 1dy3A1 ARG 144 HB2 0.17 0.22 0.16 -0.04 1.90 2.41 1dy3A1 ARG 144 HB3 -0.06 -0.05 0.09 -0.04 1.80 1.75 1dy3A1 ARG 144 HG2 -0.48 -0.02 -0.24 -0.04 1.67 0.88 1dy3A1 ARG 144 HG3 -0.58 -0.01 0.04 -0.04 1.67 1.08 1dy3A1 ARG 144 HD2 -0.00 -0.00 -0.02 -0.04 3.22 3.15 1dy3A1 ARG 144 HD3 -0.03 -0.01 -0.04 -0.04 3.22 3.10 1dy3A1 GLN 145 H -0.11 0.10 -0.33 -0.55 8.47 7.59 1dy3A1 GLN 145 HA -0.12 0.06 0.44 -0.75 4.36 3.99 1dy3A1 GLN 145 HB2 -0.04 -0.00 0.08 -0.04 2.15 2.15 1dy3A1 GLN 145 HB3 -0.04 0.09 0.16 -0.04 2.02 2.18 1dy3A1 GLN 145 HG2 -0.02 -0.05 0.00 -0.04 2.40 2.29 1dy3A1 GLN 145 HG3 -0.04 0.05 -0.38 -0.04 2.39 1.98 1dy3A1 GLN 145 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.91 1dy3A1 GLN 145 HE22 -0.02 -0.00 -0.04 -0.04 7.69 7.58 1dy3A1 ILE 146 H -0.07 0.42 -0.10 -0.55 8.25 7.94 1dy3A1 ILE 146 HA -0.06 0.03 0.43 -0.75 4.18 3.82 1dy3A1 ILE 146 HB -0.05 0.11 0.15 -0.04 1.89 2.05 1dy3A1 ILE 146 HG12 -0.10 -0.01 -0.01 -0.04 1.49 1.33 1dy3A1 ILE 146 HG13 -0.05 0.07 -0.01 -0.04 1.21 1.19 1dy3A1 ILE 146 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.78 1dy3A1 ILE 146 HD13 -0.19 -0.03 -0.12 -0.04 0.88 0.50 1dy3A1 LEU 147 H -0.22 0.49 -0.15 -0.55 8.37 7.95 1dy3A1 LEU 147 HA -0.00 -0.00 0.40 -0.75 4.35 3.99 1dy3A1 LEU 147 HB2 -0.54 0.10 0.12 -0.04 1.64 1.28 1dy3A1 LEU 147 HB3 -0.62 -0.00 -0.05 -0.04 1.64 0.92 1dy3A1 LEU 147 HG -0.53 -0.00 -0.03 -0.04 1.64 1.03 1dy3A1 LEU 147 HD13 -1.08 0.01 -0.13 -0.04 0.93 -0.30 1dy3A1 LEU 147 HD23 -1.47 -0.02 -0.10 -0.04 0.89 -0.74 1dy3A1 HIS 148 H -0.06 0.53 -0.06 -0.55 8.41 8.28 1dy3A1 HIS 148 HA -0.03 0.02 0.47 -0.75 4.63 4.34 1dy3A1 HIS 148 HB2 -0.06 0.08 0.21 -0.04 3.26 3.46 1dy3A1 HIS 148 HB3 -0.03 -0.04 0.00 -0.04 3.20 3.10 1dy3A1 HIS 148 HD2 0.00 -0.04 -0.03 -0.04 6.97 6.86 1dy3A1 HIS 148 HE1 0.03 -0.02 -0.01 -0.04 7.75 7.70 1dy3A1 THR 149 H 0.00 0.46 -0.24 -0.55 8.28 7.96 1dy3A1 THR 149 HA -0.02 0.04 0.50 -0.75 4.39 4.16 1dy3A1 THR 149 HB -0.05 0.10 0.16 -0.04 4.32 4.49 1dy3A1 THR 149 HG23 -0.06 -0.03 -0.15 -0.04 1.22 0.94 1dy3A1 ARG 150 H -0.12 0.46 -0.01 -0.55 8.46 8.24 1dy3A1 ARG 150 HA -0.24 0.07 0.56 -0.75 4.34 3.98 1dy3A1 ARG 150 HB2 -0.56 0.04 0.08 -0.04 1.90 1.42 1dy3A1 ARG 150 HB3 -1.06 -0.06 0.01 -0.04 1.80 0.65 1dy3A1 ARG 150 HG2 -0.16 -0.08 0.01 -0.04 1.67 1.41 1dy3A1 ARG 150 HG3 -0.10 0.01 0.05 -0.04 1.67 1.58 1dy3A1 ARG 150 HD2 -0.29 0.00 0.03 -0.04 3.22 2.92 1dy3A1 ARG 150 HD3 -0.14 -0.05 -0.02 -0.04 3.22 2.97 1dy3A1 ALA 151 H -0.08 0.31 -0.31 -0.55 8.40 7.78 1dy3A1 ALA 151 HA 0.04 0.06 0.27 -0.75 4.34 3.95 1dy3A1 ALA 151 HB3 -0.05 0.04 -0.06 -0.04 1.41 1.30 1dy3A1 PHE 152 H 0.11 0.08 -0.10 -0.55 8.34 7.88 1dy3A1 PHE 152 HA 0.07 0.07 0.48 -0.75 4.62 4.49 1dy3A1 PHE 152 HB2 0.14 -0.02 0.01 -0.04 3.15 3.23 1dy3A1 PHE 152 HB3 0.23 0.01 -0.01 -0.04 3.06 3.25 1dy3A1 PHE 152 HD2 -0.16 -0.01 -0.01 -0.04 7.28 7.06 1dy3A1 PHE 152 HE2 -0.18 0.06 -0.19 -0.04 7.38 7.04 1dy3A1 PHE 152 HZ -0.17 0.31 -0.01 -0.04 7.32 7.41 1dy3A1 ASP 153 H 0.24 0.05 0.15 -0.55 8.40 8.29 1dy3A1 ASP 153 HA 0.12 0.05 0.40 -0.75 4.63 4.45 1dy3A1 ASP 153 HB2 0.12 -0.04 0.08 -0.04 2.71 2.82 1dy3A1 ASP 153 HB3 0.05 0.05 0.10 -0.04 2.70 2.86 1dy3A1 LYS 154 H -0.07 0.05 0.14 -0.55 8.42 7.99 1dy3A1 LYS 154 HA -1.06 0.09 0.55 -0.75 4.32 3.15 1dy3A1 LYS 154 HB2 -0.23 -0.03 0.06 -0.04 1.87 1.64 1dy3A1 LYS 154 HB3 -0.49 0.03 0.07 -0.04 1.79 1.36 1dy3A1 LYS 154 HG2 -0.94 0.05 -0.02 -0.04 1.46 0.50 1dy3A1 LYS 154 HG3 -0.18 -0.00 0.04 -0.04 1.46 1.27 1dy3A1 LYS 154 HD2 -0.16 -0.02 0.00 -0.04 1.69 1.47 1dy3A1 LYS 154 HD3 -0.35 -0.00 0.00 -0.04 1.68 1.29 1dy3A1 LYS 154 HE2 -0.10 0.02 -0.03 -0.04 2.99 2.83 1dy3A1 LYS 154 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.93 1dy3A1 LEU 155 H -0.58 0.09 0.11 -0.55 8.37 7.44 1dy3A1 LEU 155 HA -0.03 0.18 0.79 -0.75 4.35 4.53 1dy3A1 LEU 155 HB2 -0.18 -0.05 -0.02 -0.04 1.64 1.35 1dy3A1 LEU 155 HB3 0.10 0.10 -0.00 -0.04 1.64 1.79 1dy3A1 LEU 155 HG -0.25 -0.03 -0.08 -0.04 1.64 1.24 1dy3A1 LEU 155 HD13 -0.14 0.00 -0.12 -0.04 0.93 0.63 1dy3A1 LEU 155 HD23 0.12 0.00 -0.25 -0.04 0.89 0.72 1dy3A1 ASN 156 H 0.08 0.21 0.21 -0.55 8.53 8.48 1dy3A1 ASN 156 HA 0.05 0.09 0.68 -0.75 4.76 4.83 1dy3A1 ASN 156 HB2 0.06 0.12 0.11 -0.04 2.88 3.14 1dy3A1 ASN 156 HB3 0.03 0.04 0.11 -0.04 2.79 2.93 1dy3A1 ASN 156 HD21 0.01 -0.02 0.03 -0.04 7.03 7.01 1dy3A1 ASN 156 HD22 0.03 0.06 0.06 -0.04 7.74 7.85 1dy3A1 LYS 157 H 0.04 0.12 0.20 -0.55 8.42 8.23 1dy3A1 LYS 157 HA 0.07 0.18 0.93 -0.75 4.32 4.75 1dy3A1 LYS 157 HB2 0.00 -0.02 0.12 -0.04 1.87 1.93 1dy3A1 LYS 157 HB3 -0.01 0.01 0.11 -0.04 1.79 1.86 1dy3A1 LYS 157 HG2 -0.27 0.07 -0.15 -0.04 1.46 1.07 1dy3A1 LYS 157 HG3 0.00 -0.00 -0.06 -0.04 1.46 1.36 1dy3A1 LYS 157 HD2 -0.06 -0.01 0.01 -0.04 1.69 1.60 1dy3A1 LYS 157 HD3 -0.17 -0.03 0.01 -0.04 1.68 1.44 1dy3A1 LYS 157 HE2 -0.21 -0.01 -0.08 -0.04 2.99 2.65 1dy3A1 LYS 157 HE3 0.02 0.04 -0.04 -0.04 2.99 2.96 1dy3A1 TRP 158 H 0.30 0.63 0.10 -0.55 7.97 8.46 1dy3A1 TRP 158 HA 0.04 0.11 0.23 -0.75 4.62 4.24 1dy3A1 TRP 158 HB2 0.08 0.06 -0.32 -0.04 3.23 3.02 1dy3A1 TRP 158 HB3 0.12 0.00 -0.03 -0.04 3.23 3.28 1dy3A1 TRP 158 HD1 0.07 0.00 -0.01 -0.04 7.22 7.24 1dy3A1 TRP 158 HE1 0.02 -0.05 -0.01 -0.04 10.20 10.12 1dy3A1 TRP 158 HE3 0.05 0.10 -0.09 -0.04 7.59 7.61 1dy3A1 TRP 158 HZ2 -0.01 -0.09 -0.02 -0.04 7.44 7.28 1dy3A1 TRP 158 HZ3 0.01 0.13 -0.44 -0.04 7.13 6.79 1dy3A1 TRP 158 HH2 -0.03 0.06 -0.07 -0.04 7.19 7.11