============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 3 0.840 0.566 67.599 34.243 -99.200 -91.000 PHE 27 1.000 0.244 42.336 18.884 -99.200 -91.000 HIS 38 0.900 4.037 25.271 23.961 -99.200 -91.000 TRP 39 1.040 0.689 24.522 27.594 -99.200 -91.000 TRP6 39 1.020 -0.859 26.124 28.407 -99.200 -91.000 PHE 46 1.000 5.067 17.821 20.867 -99.200 -91.000 HIS 50 0.900 5.618 21.899 23.140 -99.200 -91.000 PHE 56 1.000 6.064 31.842 15.964 -99.200 -91.000 HIS 63 0.900 6.726 43.026 19.044 -99.200 -91.000 TYR 94 0.840 -6.774 27.131 19.181 -99.200 -91.000 HIS 99 0.900 -6.124 16.474 21.540 -99.200 -91.000 HIS 104 0.900 -3.856 22.252 18.482 -99.200 -91.000 TYR 112 0.840 0.406 33.524 15.663 -99.200 -91.000 PHE 145 1.000 6.741 35.828 15.728 -99.200 -91.000 TRP 147 1.040 7.742 32.649 5.298 -99.200 -91.000 TRP6 147 1.020 9.932 33.002 6.210 -99.200 -91.000 PHE 148 1.000 10.107 31.271 10.853 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dpsJ1 LEU 14 HA 0.00 0.12 0.25 -0.75 4.35 3.96 1dpsJ1 LEU 14 HB2 0.02 -0.12 0.03 -0.04 1.64 1.53 1dpsJ1 LEU 14 HB3 0.01 0.15 -0.07 -0.04 1.64 1.69 1dpsJ1 LEU 14 HG 0.00 -0.09 0.01 -0.04 1.64 1.53 1dpsJ1 LEU 14 HD13 0.01 -0.00 0.05 -0.04 0.93 0.94 1dpsJ1 LEU 14 HD23 -0.01 0.04 -0.12 -0.04 0.89 0.76 1dpsJ1 LEU 15 H 0.00 0.58 0.28 -0.55 8.37 8.69 1dpsJ1 LEU 15 HA 0.04 0.02 0.65 -0.75 4.35 4.30 1dpsJ1 LEU 15 HB2 -0.01 0.01 0.09 -0.04 1.64 1.68 1dpsJ1 LEU 15 HB3 0.02 -0.04 0.09 -0.04 1.64 1.67 1dpsJ1 LEU 15 HG 0.01 0.05 -0.01 -0.04 1.64 1.64 1dpsJ1 LEU 15 HD13 -0.00 0.00 -0.05 -0.04 0.93 0.84 1dpsJ1 LEU 15 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 1dpsJ1 TYR 16 H 0.14 0.05 0.16 -0.55 8.29 8.09 1dpsJ1 TYR 16 HA -0.00 0.11 0.46 -0.75 4.56 4.38 1dpsJ1 TYR 16 HB2 -0.00 0.02 0.10 -0.04 3.06 3.14 1dpsJ1 TYR 16 HB3 -0.00 -0.05 0.12 -0.04 2.98 3.01 1dpsJ1 TYR 16 HD2 -0.00 0.01 -0.04 -0.04 7.15 7.07 1dpsJ1 TYR 16 HE2 -0.00 0.01 -0.10 -0.04 6.85 6.72 1dpsJ1 THR 17 H -0.65 0.34 0.23 -0.55 8.28 7.65 1dpsJ1 THR 17 HA -0.71 0.06 0.60 -0.75 4.39 3.59 1dpsJ1 THR 17 HB -0.21 0.16 -0.07 -0.04 4.32 4.16 1dpsJ1 THR 17 HG23 -0.14 0.10 -0.07 -0.04 1.22 1.08 1dpsJ1 ARG 18 H -0.31 0.14 0.14 -0.55 8.46 7.89 1dpsJ1 ARG 18 HA -0.04 0.12 0.48 -0.75 4.34 4.14 1dpsJ1 ARG 18 HB2 -0.06 -0.02 0.06 -0.04 1.90 1.85 1dpsJ1 ARG 18 HB3 -0.00 0.00 0.08 -0.04 1.80 1.84 1dpsJ1 ARG 18 HG2 0.13 0.02 0.03 -0.04 1.67 1.81 1dpsJ1 ARG 18 HG3 0.02 -0.03 0.02 -0.04 1.67 1.65 1dpsJ1 ARG 18 HD2 0.00 -0.00 0.03 -0.04 3.22 3.21 1dpsJ1 ARG 18 HD3 0.03 -0.00 0.02 -0.04 3.22 3.22 1dpsJ1 ASN 19 H -0.14 0.02 -0.26 -0.55 8.53 7.60 1dpsJ1 ASN 19 HA -0.04 -0.04 0.45 -0.75 4.76 4.37 1dpsJ1 ASN 19 HB2 -0.07 0.01 0.11 -0.04 2.88 2.89 1dpsJ1 ASN 19 HB3 -0.08 0.12 0.08 -0.04 2.79 2.88 1dpsJ1 ASN 19 HD21 -0.03 -0.07 -0.03 -0.04 7.03 6.85 1dpsJ1 ASN 19 HD22 -0.04 0.05 0.00 -0.04 7.74 7.71 1dpsJ1 ASP 20 H -0.02 0.05 0.16 -0.55 8.40 8.04 1dpsJ1 ASP 20 HA -0.01 0.35 0.79 -0.75 4.63 5.01 1dpsJ1 ASP 20 HB2 0.01 -0.02 0.12 -0.04 2.71 2.78 1dpsJ1 ASP 20 HB3 0.00 0.13 0.06 -0.04 2.70 2.85 1dpsJ1 VAL 21 H -0.02 0.06 -0.28 -0.55 8.24 7.44 1dpsJ1 VAL 21 HA -0.01 -0.02 0.52 -0.75 4.13 3.87 1dpsJ1 VAL 21 HB -0.02 0.10 0.04 -0.04 2.12 2.20 1dpsJ1 VAL 21 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.86 1dpsJ1 VAL 21 HG23 -0.02 -0.02 0.02 -0.04 0.95 0.89 1dpsJ1 SER 22 H -0.01 0.03 0.17 -0.55 8.46 8.11 1dpsJ1 SER 22 HA 0.00 0.20 0.46 -0.75 4.49 4.39 1dpsJ1 SER 22 HB2 0.00 0.01 0.19 -0.04 3.95 4.11 1dpsJ1 SER 22 HB3 -0.00 0.12 0.19 -0.04 3.93 4.20 1dpsJ1 ASP 23 H 0.01 0.18 0.18 -0.55 8.40 8.22 1dpsJ1 ASP 23 HA 0.00 0.21 0.48 -0.75 4.63 4.57 1dpsJ1 ASP 23 HB2 0.01 -0.08 0.17 -0.04 2.71 2.76 1dpsJ1 ASP 23 HB3 0.01 0.07 0.05 -0.04 2.70 2.79 1dpsJ1 SER 24 H 0.00 0.07 -0.12 -0.55 8.46 7.86 1dpsJ1 SER 24 HA -0.00 0.13 0.38 -0.75 4.49 4.24 1dpsJ1 SER 24 HB2 -0.00 0.05 0.10 -0.04 3.95 4.06 1dpsJ1 SER 24 HB3 -0.00 -0.07 0.08 -0.04 3.93 3.89 1dpsJ1 GLU 25 H -0.00 0.05 -0.23 -0.55 8.60 7.87 1dpsJ1 GLU 25 HA -0.01 0.08 0.50 -0.75 4.29 4.11 1dpsJ1 GLU 25 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.12 1dpsJ1 GLU 25 HB3 -0.01 0.06 0.04 -0.04 1.99 2.04 1dpsJ1 GLU 25 HG2 -0.01 -0.02 -0.04 -0.04 2.34 2.22 1dpsJ1 GLU 25 HG3 -0.01 -0.01 0.10 -0.04 2.34 2.38 1dpsJ1 LYS 26 H -0.01 0.58 -0.28 -0.55 8.42 8.16 1dpsJ1 LYS 26 HA -0.02 -0.05 0.38 -0.75 4.32 3.88 1dpsJ1 LYS 26 HB2 -0.01 0.04 0.19 -0.04 1.87 2.04 1dpsJ1 LYS 26 HB3 -0.01 0.17 0.03 -0.04 1.79 1.94 1dpsJ1 LYS 26 HG2 -0.02 -0.14 0.06 -0.04 1.46 1.32 1dpsJ1 LYS 26 HG3 -0.01 -0.01 -0.17 -0.04 1.46 1.23 1dpsJ1 LYS 26 HD2 -0.01 -0.10 -0.13 -0.04 1.69 1.41 1dpsJ1 LYS 26 HD3 -0.02 0.20 0.01 -0.04 1.68 1.83 1dpsJ1 LYS 26 HE2 -0.04 -0.11 -0.03 -0.04 2.99 2.77 1dpsJ1 LYS 26 HE3 -0.02 -0.10 -0.05 -0.04 2.99 2.77 1dpsJ1 LYS 27 H -0.01 0.60 -0.08 -0.55 8.42 8.38 1dpsJ1 LYS 27 HA -0.01 0.05 0.47 -0.75 4.32 4.08 1dpsJ1 LYS 27 HB2 -0.00 0.06 0.17 -0.04 1.87 2.05 1dpsJ1 LYS 27 HB3 -0.00 -0.05 0.04 -0.04 1.79 1.73 1dpsJ1 LYS 27 HG2 -0.00 0.01 0.05 -0.04 1.46 1.48 1dpsJ1 LYS 27 HG3 -0.00 0.25 0.14 -0.04 1.46 1.81 1dpsJ1 LYS 27 HD2 0.00 -0.07 -0.02 -0.04 1.69 1.56 1dpsJ1 LYS 27 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 1dpsJ1 LYS 27 HE2 0.00 0.10 0.01 -0.04 2.99 3.07 1dpsJ1 LYS 27 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.90 1dpsJ1 ALA 28 H -0.01 0.51 -0.10 -0.55 8.40 8.25 1dpsJ1 ALA 28 HA -0.01 0.04 0.43 -0.75 4.34 4.05 1dpsJ1 ALA 28 HB3 -0.01 0.01 0.14 -0.04 1.41 1.51 1dpsJ1 THR 29 H -0.01 0.58 -0.19 -0.55 8.28 8.11 1dpsJ1 THR 29 HA -0.02 -0.01 0.44 -0.75 4.39 4.05 1dpsJ1 THR 29 HB -0.02 0.16 0.16 -0.04 4.32 4.58 1dpsJ1 THR 29 HG23 -0.03 -0.03 -0.03 -0.04 1.22 1.09 1dpsJ1 VAL 30 H -0.01 0.65 -0.06 -0.55 8.24 8.27 1dpsJ1 VAL 30 HA -0.02 -0.05 0.40 -0.75 4.13 3.71 1dpsJ1 VAL 30 HB -0.01 0.13 0.19 -0.04 2.12 2.39 1dpsJ1 VAL 30 HG13 -0.01 -0.04 -0.08 -0.04 0.97 0.80 1dpsJ1 VAL 30 HG23 -0.02 0.07 0.04 -0.04 0.95 1.00 1dpsJ1 GLU 31 H -0.01 0.54 -0.18 -0.55 8.60 8.40 1dpsJ1 GLU 31 HA -0.01 0.01 0.36 -0.75 4.29 3.89 1dpsJ1 GLU 31 HB2 -0.01 0.06 0.08 -0.04 2.09 2.18 1dpsJ1 GLU 31 HB3 -0.00 -0.04 0.08 -0.04 1.99 1.98 1dpsJ1 GLU 31 HG2 -0.01 0.44 0.15 -0.04 2.34 2.88 1dpsJ1 GLU 31 HG3 -0.00 -0.07 0.01 -0.04 2.34 2.23 1dpsJ1 LEU 32 H -0.01 0.45 -0.18 -0.55 8.37 8.09 1dpsJ1 LEU 32 HA -0.01 0.02 0.42 -0.75 4.35 4.03 1dpsJ1 LEU 32 HB2 -0.01 0.11 0.16 -0.04 1.64 1.86 1dpsJ1 LEU 32 HB3 -0.02 0.08 0.21 -0.04 1.64 1.87 1dpsJ1 LEU 32 HG -0.02 -0.03 0.02 -0.04 1.64 1.58 1dpsJ1 LEU 32 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.80 1dpsJ1 LEU 32 HD23 -0.03 -0.02 -0.20 -0.04 0.89 0.60 1dpsJ1 LEU 33 H -0.03 0.69 -0.03 -0.55 8.37 8.45 1dpsJ1 LEU 33 HA -0.06 -0.01 0.40 -0.75 4.35 3.92 1dpsJ1 LEU 33 HB2 -0.03 0.11 0.16 -0.04 1.64 1.84 1dpsJ1 LEU 33 HB3 -0.05 -0.02 -0.00 -0.04 1.64 1.52 1dpsJ1 LEU 33 HG -0.04 0.04 0.06 -0.04 1.64 1.66 1dpsJ1 LEU 33 HD13 -0.04 -0.00 -0.11 -0.04 0.93 0.74 1dpsJ1 LEU 33 HD23 -0.07 -0.03 0.04 -0.04 0.89 0.79 1dpsJ1 ASN 34 H -0.02 0.66 -0.10 -0.55 8.53 8.53 1dpsJ1 ASN 34 HA -0.01 -0.06 0.49 -0.75 4.76 4.42 1dpsJ1 ASN 34 HB2 -0.01 0.19 0.19 -0.04 2.88 3.21 1dpsJ1 ASN 34 HB3 -0.00 -0.03 0.04 -0.04 2.79 2.77 1dpsJ1 ASN 34 HD21 -0.01 0.45 0.19 -0.04 7.03 7.62 1dpsJ1 ASN 34 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.70 1dpsJ1 ARG 35 H -0.01 0.47 -0.22 -0.55 8.46 8.15 1dpsJ1 ARG 35 HA 0.01 0.03 0.46 -0.75 4.34 4.09 1dpsJ1 ARG 35 HB2 0.00 0.21 0.22 -0.04 1.90 2.29 1dpsJ1 ARG 35 HB3 0.01 -0.05 -0.05 -0.04 1.80 1.67 1dpsJ1 ARG 35 HG2 0.01 -0.03 0.06 -0.04 1.67 1.67 1dpsJ1 ARG 35 HG3 0.00 0.06 0.05 -0.04 1.67 1.74 1dpsJ1 ARG 35 HD2 0.01 -0.01 0.01 -0.04 3.22 3.20 1dpsJ1 ARG 35 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 1dpsJ1 GLN 36 H -0.01 0.42 -0.15 -0.55 8.47 8.18 1dpsJ1 GLN 36 HA 0.11 0.02 0.47 -0.75 4.36 4.20 1dpsJ1 GLN 36 HB2 -0.11 0.15 0.19 -0.04 2.15 2.34 1dpsJ1 GLN 36 HB3 -0.23 -0.08 0.02 -0.04 2.02 1.69 1dpsJ1 GLN 36 HG2 -0.03 0.23 0.05 -0.04 2.40 2.61 1dpsJ1 GLN 36 HG3 -0.08 -0.05 -0.00 -0.04 2.39 2.22 1dpsJ1 GLN 36 HE21 0.05 -0.02 -0.18 -0.04 6.97 6.77 1dpsJ1 GLN 36 HE22 0.01 0.05 -0.06 -0.04 7.69 7.65 1dpsJ1 VAL 37 H -0.03 0.60 -0.03 -0.55 8.24 8.23 1dpsJ1 VAL 37 HA -0.02 -0.05 0.36 -0.75 4.13 3.66 1dpsJ1 VAL 37 HB -0.01 0.13 0.20 -0.04 2.12 2.40 1dpsJ1 VAL 37 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.80 1dpsJ1 VAL 37 HG23 -0.05 0.05 0.00 -0.04 0.95 0.91 1dpsJ1 ILE 38 H 0.03 0.54 -0.24 -0.55 8.25 8.03 1dpsJ1 ILE 38 HA 0.04 -0.03 0.36 -0.75 4.18 3.79 1dpsJ1 ILE 38 HB 0.03 0.20 0.16 -0.04 1.89 2.24 1dpsJ1 ILE 38 HG12 0.02 -0.14 -0.11 -0.04 1.49 1.22 1dpsJ1 ILE 38 HG13 0.02 0.11 0.09 -0.04 1.21 1.38 1dpsJ1 ILE 38 HG23 0.02 -0.03 -0.23 -0.04 0.93 0.65 1dpsJ1 ILE 38 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77 1dpsJ1 GLN 39 H 0.08 0.48 -0.05 -0.55 8.47 8.44 1dpsJ1 GLN 39 HA 0.02 0.02 0.57 -0.75 4.36 4.22 1dpsJ1 GLN 39 HB2 -0.02 -0.06 0.10 -0.04 2.15 2.12 1dpsJ1 GLN 39 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 1dpsJ1 GLN 39 HG2 0.15 0.19 0.21 -0.04 2.40 2.90 1dpsJ1 GLN 39 HG3 0.14 -0.03 -0.06 -0.04 2.39 2.41 1dpsJ1 GLN 39 HE21 0.05 -0.03 -0.03 -0.04 6.97 6.93 1dpsJ1 GLN 39 HE22 0.17 -0.03 -0.00 -0.04 7.69 7.79 1dpsJ1 PHE 40 H 0.32 0.64 -0.12 -0.55 8.34 8.62 1dpsJ1 PHE 40 HA -0.06 0.02 0.52 -0.75 4.62 4.34 1dpsJ1 PHE 40 HB2 -0.02 0.14 0.12 -0.04 3.15 3.35 1dpsJ1 PHE 40 HB3 -0.01 -0.02 -0.02 -0.04 3.06 2.97 1dpsJ1 PHE 40 HD2 -0.00 0.12 0.06 -0.04 7.28 7.41 1dpsJ1 PHE 40 HE2 -0.09 -0.00 -0.01 -0.04 7.38 7.24 1dpsJ1 PHE 40 HZ -0.15 -0.01 -0.09 -0.04 7.32 7.02 1dpsJ1 ILE 41 H 0.11 0.70 -0.03 -0.55 8.25 8.49 1dpsJ1 ILE 41 HA 0.05 0.01 0.45 -0.75 4.18 3.93 1dpsJ1 ILE 41 HB 0.04 0.11 0.16 -0.04 1.89 2.16 1dpsJ1 ILE 41 HG12 0.04 -0.07 0.03 -0.04 1.49 1.45 1dpsJ1 ILE 41 HG13 0.06 0.16 0.12 -0.04 1.21 1.51 1dpsJ1 ILE 41 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.80 1dpsJ1 ILE 41 HD13 0.03 0.00 0.00 -0.04 0.88 0.87 1dpsJ1 ASP 42 H 0.02 0.57 -0.10 -0.55 8.40 8.34 1dpsJ1 ASP 42 HA -0.00 -0.01 0.37 -0.75 4.63 4.23 1dpsJ1 ASP 42 HB2 0.01 0.12 0.15 -0.04 2.71 2.95 1dpsJ1 ASP 42 HB3 -0.01 0.05 0.11 -0.04 2.70 2.81 1dpsJ1 LEU 43 H -0.09 0.64 -0.16 -0.55 8.37 8.21 1dpsJ1 LEU 43 HA -0.14 -0.01 0.38 -0.75 4.35 3.83 1dpsJ1 LEU 43 HB2 -0.29 0.15 0.15 -0.04 1.64 1.60 1dpsJ1 LEU 43 HB3 -0.32 0.06 0.10 -0.04 1.64 1.43 1dpsJ1 LEU 43 HG -0.58 -0.05 -0.06 -0.04 1.64 0.91 1dpsJ1 LEU 43 HD13 -0.33 0.00 -0.10 -0.04 0.93 0.47 1dpsJ1 LEU 43 HD23 -1.04 -0.01 -0.01 -0.04 0.89 -0.22 1dpsJ1 SER 44 H -0.06 0.53 -0.30 -0.55 8.46 8.08 1dpsJ1 SER 44 HA -0.07 -0.01 0.49 -0.75 4.49 4.15 1dpsJ1 SER 44 HB2 -0.02 -0.06 0.13 -0.04 3.95 3.96 1dpsJ1 SER 44 HB3 0.01 0.10 0.12 -0.04 3.93 4.11 1dpsJ1 LEU 45 H -0.05 0.49 -0.14 -0.55 8.37 8.11 1dpsJ1 LEU 45 HA -0.09 0.02 0.48 -0.75 4.35 4.00 1dpsJ1 LEU 45 HB2 -0.02 0.14 0.16 -0.04 1.64 1.87 1dpsJ1 LEU 45 HB3 -0.00 -0.06 0.04 -0.04 1.64 1.58 1dpsJ1 LEU 45 HG -0.00 0.29 0.06 -0.04 1.64 1.94 1dpsJ1 LEU 45 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.85 1dpsJ1 LEU 45 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 1dpsJ1 ILE 46 H -0.10 0.60 -0.04 -0.55 8.25 8.15 1dpsJ1 ILE 46 HA -0.27 -0.00 0.42 -0.75 4.18 3.57 1dpsJ1 ILE 46 HB -0.10 0.11 0.16 -0.04 1.89 2.01 1dpsJ1 ILE 46 HG12 -0.01 -0.07 0.02 -0.04 1.49 1.39 1dpsJ1 ILE 46 HG13 -0.03 0.09 0.05 -0.04 1.21 1.27 1dpsJ1 ILE 46 HG23 -0.27 -0.01 -0.13 -0.04 0.93 0.48 1dpsJ1 ILE 46 HD13 0.06 -0.00 -0.12 -0.04 0.88 0.78 1dpsJ1 THR 47 H -0.14 0.50 -0.26 -0.55 8.28 7.83 1dpsJ1 THR 47 HA -0.09 -0.00 0.38 -0.75 4.39 3.93 1dpsJ1 THR 47 HB -0.13 0.14 0.15 -0.04 4.32 4.44 1dpsJ1 THR 47 HG23 -0.11 -0.04 -0.07 -0.04 1.22 0.97 1dpsJ1 LYS 48 H -0.38 0.39 -0.21 -0.55 8.42 7.67 1dpsJ1 LYS 48 HA -0.85 0.01 0.47 -0.75 4.32 3.20 1dpsJ1 LYS 48 HB2 -0.66 0.14 0.18 -0.04 1.87 1.49 1dpsJ1 LYS 48 HB3 -2.01 -0.04 0.03 -0.04 1.79 -0.27 1dpsJ1 LYS 48 HG2 -0.50 -0.01 0.03 -0.04 1.46 0.94 1dpsJ1 LYS 48 HG3 -0.34 0.01 0.05 -0.04 1.46 1.13 1dpsJ1 LYS 48 HD2 -0.24 -0.01 0.01 -0.04 1.69 1.41 1dpsJ1 LYS 48 HD3 -1.04 -0.03 0.04 -0.04 1.68 0.62 1dpsJ1 LYS 48 HE2 -0.83 -0.00 -0.03 -0.04 2.99 2.09 1dpsJ1 LYS 48 HE3 -0.31 0.00 0.02 -0.04 2.99 2.66 1dpsJ1 GLN 49 H -0.39 0.47 -0.12 -0.55 8.47 7.88 1dpsJ1 GLN 49 HA 0.12 -0.01 0.31 -0.75 4.36 4.02 1dpsJ1 GLN 49 HB2 -0.04 -0.00 0.09 -0.04 2.15 2.15 1dpsJ1 GLN 49 HB3 -0.34 0.09 0.15 -0.04 2.02 1.87 1dpsJ1 GLN 49 HG2 0.15 -0.03 -0.09 -0.04 2.40 2.39 1dpsJ1 GLN 49 HG3 0.15 0.05 -0.26 -0.04 2.39 2.29 1dpsJ1 GLN 49 HE21 0.22 -0.03 0.02 -0.04 6.97 7.14 1dpsJ1 GLN 49 HE22 0.25 0.07 -0.00 -0.04 7.69 7.97 1dpsJ1 ALA 50 H -0.34 0.52 -0.26 -0.55 8.40 7.77 1dpsJ1 ALA 50 HA -0.24 0.06 0.40 -0.75 4.34 3.80 1dpsJ1 ALA 50 HB3 -0.14 0.00 0.04 -0.04 1.41 1.27 1dpsJ1 HIS 51 H -0.18 0.53 -0.05 -0.55 8.41 8.16 1dpsJ1 HIS 51 HA -0.11 -0.04 0.37 -0.75 4.63 4.10 1dpsJ1 HIS 51 HB2 -0.33 -0.06 0.12 -0.04 3.26 2.95 1dpsJ1 HIS 51 HB3 -0.41 0.25 0.22 -0.04 3.20 3.22 1dpsJ1 HIS 51 HD2 -1.04 0.08 0.00 -0.04 6.97 5.96 1dpsJ1 HIS 51 HE1 -0.57 -0.07 -0.05 -0.04 7.75 7.03 1dpsJ1 TRP 52 H -0.01 0.61 -0.18 -0.55 7.97 7.84 1dpsJ1 TRP 52 HA 0.01 -0.01 0.37 -0.75 4.62 4.23 1dpsJ1 TRP 52 HB2 0.07 0.13 0.08 -0.04 3.23 3.46 1dpsJ1 TRP 52 HB3 0.07 -0.07 -0.01 -0.04 3.23 3.18 1dpsJ1 TRP 52 HD1 0.11 -0.02 -0.02 -0.04 7.22 7.26 1dpsJ1 TRP 52 HE1 0.16 -0.05 -0.01 -0.04 10.20 10.26 1dpsJ1 TRP 52 HE3 0.05 0.06 -0.07 -0.04 7.59 7.59 1dpsJ1 TRP 52 HZ2 0.03 -0.03 -0.01 -0.04 7.44 7.38 1dpsJ1 TRP 52 HZ3 0.03 -0.02 -0.07 -0.04 7.13 7.03 1dpsJ1 TRP 52 HH2 0.02 -0.03 -0.03 -0.04 7.19 7.11 1dpsJ1 ASN 53 H 0.15 0.32 -0.29 -0.55 8.53 8.16 1dpsJ1 ASN 53 HA 0.22 0.13 0.81 -0.75 4.76 5.18 1dpsJ1 ASN 53 HB2 0.20 0.15 0.16 -0.04 2.88 3.35 1dpsJ1 ASN 53 HB3 0.24 -0.01 0.22 -0.04 2.79 3.20 1dpsJ1 ASN 53 HD21 0.33 -0.13 0.02 -0.04 7.03 7.21 1dpsJ1 ASN 53 HD22 0.30 0.36 0.14 -0.04 7.74 8.50 1dpsJ1 MET 54 H 0.12 0.24 -0.24 -0.55 8.47 8.05 1dpsJ1 MET 54 HA 0.28 0.36 0.92 -0.75 4.52 5.31 1dpsJ1 MET 54 HB2 0.21 -0.18 0.00 -0.04 2.15 2.14 1dpsJ1 MET 54 HB3 -0.15 0.01 -0.06 -0.04 2.03 1.79 1dpsJ1 MET 54 HG2 0.04 0.26 0.05 -0.04 2.63 2.94 1dpsJ1 MET 54 HG3 0.37 -0.06 -0.05 -0.04 2.56 2.78 1dpsJ1 MET 54 HE3 -0.03 -0.02 -0.22 -0.04 2.10 1.79 1dpsJ1 ARG 55 H 0.19 0.50 0.32 -0.55 8.46 8.91 1dpsJ1 ARG 55 HA -0.10 0.05 0.50 -0.75 4.34 4.04 1dpsJ1 ARG 55 HB2 -0.13 -0.11 0.08 -0.04 1.90 1.70 1dpsJ1 ARG 55 HB3 -0.21 0.21 0.06 -0.04 1.80 1.82 1dpsJ1 ARG 55 HG2 0.10 0.13 -0.28 -0.04 1.67 1.58 1dpsJ1 ARG 55 HG3 0.04 -0.13 -0.17 -0.04 1.67 1.37 1dpsJ1 ARG 55 HD2 -0.10 -0.04 -0.08 -0.04 3.22 2.96 1dpsJ1 ARG 55 HD3 -0.10 -0.06 -0.06 -0.04 3.22 2.97 1dpsJ1 GLY 56 H -0.03 0.19 0.20 -0.55 8.43 8.25 1dpsJ1 GLY 56 HA2 0.01 0.06 0.36 -0.51 4.01 3.93 1dpsJ1 GLY 56 HA3 0.05 0.11 0.98 -0.51 4.01 4.64 1dpsJ1 ALA 57 H 0.03 0.12 0.19 -0.55 8.40 8.20 1dpsJ1 ALA 57 HA 0.03 -0.00 0.41 -0.75 4.34 4.03 1dpsJ1 ALA 57 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 1dpsJ1 ASN 58 H 0.03 0.11 0.22 -0.55 8.53 8.34 1dpsJ1 ASN 58 HA -0.00 -0.03 0.35 -0.75 4.76 4.33 1dpsJ1 ASN 58 HB2 -0.01 -0.02 -0.16 -0.04 2.88 2.65 1dpsJ1 ASN 58 HB3 -0.01 0.22 0.12 -0.04 2.79 3.08 1dpsJ1 ASN 58 HD21 -0.10 0.03 0.02 -0.04 7.03 6.94 1dpsJ1 ASN 58 HD22 -0.06 0.12 0.03 -0.04 7.74 7.80 1dpsJ1 PHE 59 H 0.16 0.23 -0.11 -0.55 8.34 8.07 1dpsJ1 PHE 59 HA -0.02 0.12 0.29 -0.75 4.62 4.25 1dpsJ1 PHE 59 HB2 -0.03 0.01 0.07 -0.04 3.15 3.16 1dpsJ1 PHE 59 HB3 -0.04 -0.09 0.19 -0.04 3.06 3.07 1dpsJ1 PHE 59 HD2 -0.07 -0.09 -0.13 -0.04 7.28 6.94 1dpsJ1 PHE 59 HE2 -0.21 0.11 0.01 -0.04 7.38 7.24 1dpsJ1 PHE 59 HZ -0.74 0.04 0.01 -0.04 7.32 6.59 1dpsJ1 ILE 60 H 0.06 0.08 -0.01 -0.55 8.25 7.84 1dpsJ1 ILE 60 HA -0.65 0.13 0.28 -0.75 4.18 3.19 1dpsJ1 ILE 60 HB 0.08 0.04 0.11 -0.04 1.89 2.07 1dpsJ1 ILE 60 HG12 -0.00 0.03 0.01 -0.04 1.49 1.48 1dpsJ1 ILE 60 HG13 -0.07 0.00 -0.12 -0.04 1.21 0.98 1dpsJ1 ILE 60 HG23 -0.00 -0.00 0.05 -0.04 0.93 0.93 1dpsJ1 ILE 60 HD13 -0.05 0.01 0.05 -0.04 0.88 0.85 1dpsJ1 ALA 61 H -0.11 0.07 -0.18 -0.55 8.40 7.63 1dpsJ1 ALA 61 HA -0.13 0.07 0.37 -0.75 4.34 3.89 1dpsJ1 ALA 61 HB3 -0.12 0.03 0.06 -0.04 1.41 1.34 1dpsJ1 VAL 62 H -0.17 0.37 -0.16 -0.55 8.24 7.73 1dpsJ1 VAL 62 HA -0.22 0.04 0.47 -0.75 4.13 3.66 1dpsJ1 VAL 62 HB -0.12 0.13 0.16 -0.04 2.12 2.24 1dpsJ1 VAL 62 HG13 -0.11 -0.01 -0.11 -0.04 0.97 0.70 1dpsJ1 VAL 62 HG23 -0.10 -0.00 0.05 -0.04 0.95 0.85 1dpsJ1 HIS 63 H -0.32 0.70 -0.00 -0.55 8.41 8.25 1dpsJ1 HIS 63 HA -0.23 0.04 0.41 -0.75 4.63 4.10 1dpsJ1 HIS 63 HB2 -1.13 0.05 0.09 -0.04 3.26 2.23 1dpsJ1 HIS 63 HB3 -0.75 0.03 0.16 -0.04 3.20 2.60 1dpsJ1 HIS 63 HD2 -0.20 -0.05 -0.08 -0.04 6.97 6.60 1dpsJ1 HIS 63 HE1 -0.43 0.01 -0.09 -0.04 7.75 7.19 1dpsJ1 GLU 64 H -0.16 0.55 -0.11 -0.55 8.60 8.33 1dpsJ1 GLU 64 HA -0.16 0.02 0.46 -0.75 4.29 3.87 1dpsJ1 GLU 64 HB2 -0.13 0.07 0.15 -0.04 2.09 2.15 1dpsJ1 GLU 64 HB3 -0.10 -0.05 0.03 -0.04 1.99 1.83 1dpsJ1 GLU 64 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.29 1dpsJ1 GLU 64 HG3 -0.03 0.16 0.11 -0.04 2.34 2.53 1dpsJ1 MET 65 H -0.26 0.54 -0.14 -0.55 8.47 8.06 1dpsJ1 MET 65 HA -0.33 -0.03 0.40 -0.75 4.52 3.82 1dpsJ1 MET 65 HB2 -0.31 0.08 0.16 -0.04 2.15 2.03 1dpsJ1 MET 65 HB3 -0.41 0.12 0.22 -0.04 2.03 1.91 1dpsJ1 MET 65 HG2 -1.21 -0.04 -0.19 -0.04 2.63 1.15 1dpsJ1 MET 65 HG3 -0.31 -0.05 0.02 -0.04 2.56 2.18 1dpsJ1 MET 65 HE3 -0.27 0.02 -0.09 -0.04 2.10 1.72 1dpsJ1 LEU 66 H -0.42 0.65 -0.15 -0.55 8.37 7.91 1dpsJ1 LEU 66 HA -0.78 -0.03 0.42 -0.75 4.35 3.21 1dpsJ1 LEU 66 HB2 -0.26 0.18 0.14 -0.04 1.64 1.66 1dpsJ1 LEU 66 HB3 -0.29 -0.02 0.02 -0.04 1.64 1.31 1dpsJ1 LEU 66 HG -0.33 0.15 0.06 -0.04 1.64 1.48 1dpsJ1 LEU 66 HD13 -0.12 -0.00 -0.08 -0.04 0.93 0.68 1dpsJ1 LEU 66 HD23 -0.27 -0.03 -0.02 -0.04 0.89 0.53 1dpsJ1 ASP 67 H -0.35 0.40 -0.26 -0.55 8.40 7.65 1dpsJ1 ASP 67 HA -0.45 0.01 0.48 -0.75 4.63 3.92 1dpsJ1 ASP 67 HB2 -0.31 0.07 0.13 -0.04 2.71 2.56 1dpsJ1 ASP 67 HB3 -0.19 0.15 0.15 -0.04 2.70 2.77 1dpsJ1 GLY 68 H -0.24 0.48 -0.14 -0.55 8.43 7.98 1dpsJ1 GLY 68 HA2 -0.05 -0.01 0.45 -0.51 4.01 3.88 1dpsJ1 GLY 68 HA3 -0.07 0.07 0.32 -0.51 4.01 3.82 1dpsJ1 PHE 69 H -0.25 0.44 -0.16 -0.55 8.34 7.81 1dpsJ1 PHE 69 HA -0.69 -0.02 0.40 -0.75 4.62 3.56 1dpsJ1 PHE 69 HB2 -0.24 0.21 0.16 -0.04 3.15 3.24 1dpsJ1 PHE 69 HB3 -0.19 -0.06 -0.02 -0.04 3.06 2.75 1dpsJ1 PHE 69 HD2 -0.60 -0.05 -0.04 -0.04 7.28 6.55 1dpsJ1 PHE 69 HE2 -0.17 0.01 -0.04 -0.04 7.38 7.14 1dpsJ1 PHE 69 HZ 0.19 -0.01 -0.01 -0.04 7.32 7.45 1dpsJ1 ARG 70 H -0.08 0.52 -0.20 -0.55 8.46 8.16 1dpsJ1 ARG 70 HA -0.00 -0.01 0.43 -0.75 4.34 4.00 1dpsJ1 ARG 70 HB2 -0.20 0.08 0.15 -0.04 1.90 1.89 1dpsJ1 ARG 70 HB3 -0.14 0.10 0.14 -0.04 1.80 1.86 1dpsJ1 ARG 70 HG2 -0.09 -0.03 0.13 -0.04 1.67 1.64 1dpsJ1 ARG 70 HG3 -0.19 0.02 0.05 -0.04 1.67 1.51 1dpsJ1 ARG 70 HD2 -0.03 -0.06 -0.31 -0.04 3.22 2.77 1dpsJ1 ARG 70 HD3 -0.05 -0.03 -0.04 -0.04 3.22 3.07 1dpsJ1 THR 71 H -0.03 0.44 -0.18 -0.55 8.28 7.97 1dpsJ1 THR 71 HA 0.00 -0.00 0.41 -0.75 4.39 4.05 1dpsJ1 THR 71 HB 0.02 0.18 0.18 -0.04 4.32 4.66 1dpsJ1 THR 71 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.10 1dpsJ1 ALA 72 H 0.10 0.49 -0.09 -0.55 8.40 8.35 1dpsJ1 ALA 72 HA 0.05 -0.01 0.42 -0.75 4.34 4.05 1dpsJ1 ALA 72 HB3 0.37 0.03 0.10 -0.04 1.41 1.88 1dpsJ1 LEU 73 H 0.19 0.61 -0.14 -0.55 8.37 8.48 1dpsJ1 LEU 73 HA 0.40 -0.03 0.42 -0.75 4.35 4.39 1dpsJ1 LEU 73 HB2 0.09 0.14 0.18 -0.04 1.64 2.01 1dpsJ1 LEU 73 HB3 0.13 -0.03 0.02 -0.04 1.64 1.72 1dpsJ1 LEU 73 HG 0.21 0.21 0.03 -0.04 1.64 2.05 1dpsJ1 LEU 73 HD13 -0.06 -0.02 -0.15 -0.04 0.93 0.65 1dpsJ1 LEU 73 HD23 -0.08 -0.03 -0.01 -0.04 0.89 0.73 1dpsJ1 ILE 74 H 0.07 0.60 -0.08 -0.55 8.25 8.30 1dpsJ1 ILE 74 HA 0.08 0.01 0.49 -0.75 4.18 4.01 1dpsJ1 ILE 74 HB 0.02 -0.07 0.09 -0.04 1.89 1.89 1dpsJ1 ILE 74 HG12 0.02 0.21 0.21 -0.04 1.49 1.89 1dpsJ1 ILE 74 HG13 0.01 -0.04 -0.04 -0.04 1.21 1.11 1dpsJ1 ILE 74 HG23 0.03 0.04 0.04 -0.04 0.93 0.99 1dpsJ1 ILE 74 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.80 1dpsJ1 ASP 75 H 0.01 0.49 -0.20 -0.55 8.40 8.15 1dpsJ1 ASP 75 HA -0.03 0.01 0.47 -0.75 4.63 4.32 1dpsJ1 ASP 75 HB2 -0.14 0.13 0.18 -0.04 2.71 2.84 1dpsJ1 ASP 75 HB3 -0.13 -0.06 0.03 -0.04 2.70 2.50 1dpsJ1 HIS 76 H -0.02 0.58 -0.05 -0.55 8.41 8.38 1dpsJ1 HIS 76 HA -0.04 0.02 0.46 -0.75 4.63 4.31 1dpsJ1 HIS 76 HB2 0.15 0.14 0.19 -0.04 3.26 3.69 1dpsJ1 HIS 76 HB3 -0.16 -0.06 -0.01 -0.04 3.20 2.92 1dpsJ1 HIS 76 HD2 0.17 0.01 -0.14 -0.04 6.97 6.96 1dpsJ1 HIS 76 HE1 -0.02 -0.02 -0.24 -0.04 7.75 7.43 1dpsJ1 LEU 77 H 0.10 0.65 -0.06 -0.55 8.37 8.52 1dpsJ1 LEU 77 HA -0.18 -0.00 0.41 -0.75 4.35 3.82 1dpsJ1 LEU 77 HB2 -0.01 -0.06 0.10 -0.04 1.64 1.64 1dpsJ1 LEU 77 HB3 0.11 0.05 0.08 -0.04 1.64 1.84 1dpsJ1 LEU 77 HG 0.05 0.15 0.11 -0.04 1.64 1.90 1dpsJ1 LEU 77 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.74 1dpsJ1 LEU 77 HD23 0.12 0.01 -0.21 -0.04 0.89 0.77 1dpsJ1 ASP 78 H -0.00 0.55 -0.25 -0.55 8.40 8.15 1dpsJ1 ASP 78 HA -0.01 -0.01 0.42 -0.75 4.63 4.28 1dpsJ1 ASP 78 HB2 -0.02 0.13 0.16 -0.04 2.71 2.95 1dpsJ1 ASP 78 HB3 -0.01 -0.07 0.01 -0.04 2.70 2.59 1dpsJ1 THR 79 H -0.03 0.51 -0.18 -0.55 8.28 8.04 1dpsJ1 THR 79 HA -0.03 -0.01 0.43 -0.75 4.39 4.03 1dpsJ1 THR 79 HB -0.02 0.18 0.20 -0.04 4.32 4.65 1dpsJ1 THR 79 HG23 -0.02 -0.03 -0.04 -0.04 1.22 1.09 1dpsJ1 MET 80 H -0.08 0.53 -0.16 -0.55 8.47 8.21 1dpsJ1 MET 80 HA -0.07 -0.01 0.44 -0.75 4.52 4.12 1dpsJ1 MET 80 HB2 -0.15 0.13 0.15 -0.04 2.15 2.24 1dpsJ1 MET 80 HB3 -0.12 -0.03 0.01 -0.04 2.03 1.84 1dpsJ1 MET 80 HG2 -0.17 -0.06 -0.01 -0.04 2.63 2.34 1dpsJ1 MET 80 HG3 -0.18 0.12 0.01 -0.04 2.56 2.47 1dpsJ1 MET 80 HE3 -0.77 -0.01 -0.12 -0.04 2.10 1.15 1dpsJ1 ALA 81 H -0.05 0.66 -0.06 -0.55 8.40 8.41 1dpsJ1 ALA 81 HA -0.03 -0.02 0.43 -0.75 4.34 3.97 1dpsJ1 ALA 81 HB3 -0.02 0.02 0.07 -0.04 1.41 1.43 1dpsJ1 GLU 82 H -0.03 0.66 -0.16 -0.55 8.60 8.52 1dpsJ1 GLU 82 HA -0.02 0.00 0.47 -0.75 4.29 3.99 1dpsJ1 GLU 82 HB2 -0.02 0.12 0.15 -0.04 2.09 2.30 1dpsJ1 GLU 82 HB3 -0.02 -0.06 0.03 -0.04 1.99 1.90 1dpsJ1 GLU 82 HG2 -0.02 -0.06 0.02 -0.04 2.34 2.25 1dpsJ1 GLU 82 HG3 -0.02 0.15 0.07 -0.04 2.34 2.50 1dpsJ1 ARG 83 H -0.03 0.50 -0.21 -0.55 8.46 8.16 1dpsJ1 ARG 83 HA -0.03 -0.00 0.37 -0.75 4.34 3.92 1dpsJ1 ARG 83 HB2 -0.03 0.08 0.11 -0.04 1.90 2.01 1dpsJ1 ARG 83 HB3 -0.04 0.13 0.13 -0.04 1.80 1.99 1dpsJ1 ARG 83 HG2 -0.03 -0.05 -0.07 -0.04 1.67 1.47 1dpsJ1 ARG 83 HG3 -0.03 -0.01 -0.19 -0.04 1.67 1.40 1dpsJ1 ARG 83 HD2 -0.03 0.01 0.05 -0.04 3.22 3.21 1dpsJ1 ARG 83 HD3 -0.03 0.03 -0.05 -0.04 3.22 3.13 1dpsJ1 ALA 84 H -0.03 0.51 -0.20 -0.55 8.40 8.13 1dpsJ1 ALA 84 HA -0.03 -0.01 0.34 -0.75 4.34 3.89 1dpsJ1 ALA 84 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 1dpsJ1 VAL 85 H -0.02 0.46 -0.21 -0.55 8.24 7.92 1dpsJ1 VAL 85 HA -0.02 0.19 0.43 -0.75 4.13 3.98 1dpsJ1 VAL 85 HB -0.02 0.02 0.09 -0.04 2.12 2.17 1dpsJ1 VAL 85 HG13 -0.01 0.05 -0.02 -0.04 0.97 0.95 1dpsJ1 VAL 85 HG23 -0.02 0.02 0.01 -0.04 0.95 0.92 1dpsJ1 GLN 86 H -0.03 0.50 -0.18 -0.55 8.47 8.22 1dpsJ1 GLN 86 HA -0.04 0.02 0.44 -0.75 4.36 4.03 1dpsJ1 GLN 86 HB2 -0.03 0.13 0.16 -0.04 2.15 2.37 1dpsJ1 GLN 86 HB3 -0.04 -0.10 0.03 -0.04 2.02 1.87 1dpsJ1 GLN 86 HG2 -0.03 -0.07 0.04 -0.04 2.40 2.30 1dpsJ1 GLN 86 HG3 -0.03 0.05 0.06 -0.04 2.39 2.44 1dpsJ1 GLN 86 HE21 -0.02 -0.05 -0.12 -0.04 6.97 6.74 1dpsJ1 GLN 86 HE22 -0.02 -0.01 -0.06 -0.04 7.69 7.56 1dpsJ1 LEU 87 H -0.03 0.40 -0.37 -0.55 8.37 7.83 1dpsJ1 LEU 87 HA -0.04 0.07 0.66 -0.75 4.35 4.28 1dpsJ1 LEU 87 HB2 -0.02 0.11 0.10 -0.04 1.64 1.78 1dpsJ1 LEU 87 HB3 -0.02 -0.08 0.19 -0.04 1.64 1.69 1dpsJ1 LEU 87 HG -0.03 0.13 -0.02 -0.04 1.64 1.68 1dpsJ1 LEU 87 HD13 -0.02 -0.04 -0.03 -0.04 0.93 0.79 1dpsJ1 LEU 87 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 1dpsJ1 GLY 88 H -0.04 0.43 -0.65 -0.55 8.43 7.62 1dpsJ1 GLY 88 HA2 -0.03 0.04 0.28 -0.51 4.01 3.79 1dpsJ1 GLY 88 HA3 -0.03 0.16 0.51 -0.51 4.01 4.14 1dpsJ1 GLY 89 H -0.02 0.41 -0.06 -0.55 8.43 8.21 1dpsJ1 GLY 89 HA2 -0.01 0.15 0.67 -0.51 4.01 4.31 1dpsJ1 GLY 89 HA3 -0.01 -0.01 0.22 -0.51 4.01 3.70 1dpsJ1 VAL 90 H -0.01 0.20 0.07 -0.55 8.24 7.96 1dpsJ1 VAL 90 HA -0.00 0.13 0.75 -0.75 4.13 4.26 1dpsJ1 VAL 90 HB -0.00 -0.02 0.10 -0.04 2.12 2.15 1dpsJ1 VAL 90 HG13 0.00 0.00 -0.10 -0.04 0.97 0.83 1dpsJ1 VAL 90 HG23 0.00 0.02 -0.10 -0.04 0.95 0.83 1dpsJ1 ALA 91 H -0.01 0.16 0.03 -0.55 8.40 8.04 1dpsJ1 ALA 91 HA -0.01 0.09 0.66 -0.75 4.34 4.33 1dpsJ1 ALA 91 HB3 -0.01 0.03 0.04 -0.04 1.41 1.44 1dpsJ1 LEU 92 H -0.00 0.21 0.13 -0.55 8.37 8.17 1dpsJ1 LEU 92 HA 0.00 0.12 0.96 -0.75 4.35 4.68 1dpsJ1 LEU 92 HB2 0.00 0.05 0.13 -0.04 1.64 1.78 1dpsJ1 LEU 92 HB3 0.01 -0.08 0.01 -0.04 1.64 1.54 1dpsJ1 LEU 92 HG 0.00 0.12 -0.29 -0.04 1.64 1.43 1dpsJ1 LEU 92 HD13 0.00 0.00 -0.03 -0.04 0.93 0.87 1dpsJ1 LEU 92 HD23 0.00 0.02 -0.14 -0.04 0.89 0.74 1dpsJ1 GLY 93 H 0.01 0.13 0.08 -0.55 8.43 8.10 1dpsJ1 GLY 93 HA2 0.02 0.24 0.75 -0.51 4.01 4.50 1dpsJ1 GLY 93 HA3 0.01 0.05 0.24 -0.51 4.01 3.80 1dpsJ1 THR 94 H 0.01 0.05 0.08 -0.55 8.28 7.88 1dpsJ1 THR 94 HA 0.02 0.24 0.69 -0.75 4.39 4.58 1dpsJ1 THR 94 HB 0.01 -0.04 0.13 -0.04 4.32 4.38 1dpsJ1 THR 94 HG23 0.01 0.03 0.04 -0.04 1.22 1.27 1dpsJ1 THR 95 H 0.02 0.20 0.17 -0.55 8.28 8.12 1dpsJ1 THR 95 HA 0.02 0.13 0.36 -0.75 4.39 4.15 1dpsJ1 THR 95 HB 0.02 -0.03 0.11 -0.04 4.32 4.38 1dpsJ1 THR 95 HG23 0.03 0.03 -0.08 -0.04 1.22 1.16 1dpsJ1 GLN 96 H 0.02 0.07 -0.13 -0.55 8.47 7.88 1dpsJ1 GLN 96 HA 0.02 0.13 0.44 -0.75 4.36 4.20 1dpsJ1 GLN 96 HB2 0.01 -0.04 0.04 -0.04 2.15 2.12 1dpsJ1 GLN 96 HB3 0.01 0.09 0.01 -0.04 2.02 2.08 1dpsJ1 GLN 96 HG2 0.01 0.07 0.01 -0.04 2.40 2.45 1dpsJ1 GLN 96 HG3 0.02 0.04 0.01 -0.04 2.39 2.41 1dpsJ1 GLN 96 HE21 0.02 0.01 0.03 -0.04 6.97 6.98 1dpsJ1 GLN 96 HE22 0.02 0.07 -0.00 -0.04 7.69 7.73 1dpsJ1 VAL 97 H 0.01 0.05 -0.28 -0.55 8.24 7.47 1dpsJ1 VAL 97 HA 0.01 0.11 0.39 -0.75 4.13 3.89 1dpsJ1 VAL 97 HB 0.01 0.01 0.03 -0.04 2.12 2.13 1dpsJ1 VAL 97 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 1dpsJ1 VAL 97 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.89 1dpsJ1 ILE 98 H 0.02 0.45 -0.16 -0.55 8.25 8.01 1dpsJ1 ILE 98 HA 0.02 0.04 0.28 -0.75 4.18 3.76 1dpsJ1 ILE 98 HB 0.02 0.01 0.07 -0.04 1.89 1.96 1dpsJ1 ILE 98 HG12 0.02 0.03 0.01 -0.04 1.49 1.52 1dpsJ1 ILE 98 HG13 0.02 -0.02 -0.12 -0.04 1.21 1.05 1dpsJ1 ILE 98 HG23 0.02 0.01 -0.08 -0.04 0.93 0.85 1dpsJ1 ILE 98 HD13 0.02 -0.02 -0.21 -0.04 0.88 0.63 1dpsJ1 ASN 99 H 0.02 0.60 -0.10 -0.55 8.53 8.50 1dpsJ1 ASN 99 HA 0.02 0.02 0.35 -0.75 4.76 4.40 1dpsJ1 ASN 99 HB2 0.02 -0.03 0.11 -0.04 2.88 2.95 1dpsJ1 ASN 99 HB3 0.02 0.02 0.13 -0.04 2.79 2.92 1dpsJ1 ASN 99 HD21 0.03 -0.02 0.01 -0.04 7.03 7.00 1dpsJ1 ASN 99 HD22 0.03 -0.02 0.05 -0.04 7.74 7.76 1dpsJ1 SER 100 H 0.02 0.31 -0.32 -0.55 8.46 7.92 1dpsJ1 SER 100 HA 0.01 0.06 0.52 -0.75 4.49 4.33 1dpsJ1 SER 100 HB2 0.01 -0.08 0.10 -0.04 3.95 3.94 1dpsJ1 SER 100 HB3 0.01 0.10 0.21 -0.04 3.93 4.21 1dpsJ1 LYS 101 H 0.02 0.40 -0.10 -0.55 8.42 8.17 1dpsJ1 LYS 101 HA 0.01 0.23 0.96 -0.75 4.32 4.77 1dpsJ1 LYS 101 HB2 0.01 0.06 0.04 -0.04 1.87 1.94 1dpsJ1 LYS 101 HB3 0.01 -0.06 0.07 -0.04 1.79 1.77 1dpsJ1 LYS 101 HG2 0.01 0.02 -0.09 -0.04 1.46 1.36 1dpsJ1 LYS 101 HG3 0.01 -0.07 -0.31 -0.04 1.46 1.04 1dpsJ1 LYS 101 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.59 1dpsJ1 LYS 101 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 1dpsJ1 LYS 101 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1dpsJ1 LYS 101 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1dpsJ1 THR 102 H 0.02 0.49 -0.00 -0.55 8.28 8.23 1dpsJ1 THR 102 HA 0.02 -0.01 0.28 -0.75 4.39 3.93 1dpsJ1 THR 102 HB 0.02 0.04 0.12 -0.04 4.32 4.45 1dpsJ1 THR 102 HG23 0.02 0.03 -0.01 -0.04 1.22 1.23 1dpsJ1 PRO 103 HA 0.01 0.16 0.59 -0.51 4.44 4.70 1dpsJ1 PRO 103 HB2 0.01 -0.02 0.06 -0.04 2.28 2.28 1dpsJ1 PRO 103 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 1dpsJ1 PRO 103 HG2 -0.00 -0.01 -0.09 -0.04 2.03 1.89 1dpsJ1 PRO 103 HG3 0.01 0.01 0.03 -0.04 2.03 2.04 1dpsJ1 PRO 103 HD2 0.01 -0.01 0.19 -0.04 3.68 3.83 1dpsJ1 PRO 103 HD3 0.02 0.23 0.18 -0.04 3.65 4.03 1dpsJ1 LEU 104 H 0.01 0.05 -0.30 -0.55 8.37 7.58 1dpsJ1 LEU 104 HA 0.02 0.09 0.77 -0.75 4.35 4.47 1dpsJ1 LEU 104 HB2 0.02 -0.03 -0.01 -0.04 1.64 1.59 1dpsJ1 LEU 104 HB3 0.04 0.07 -0.06 -0.04 1.64 1.64 1dpsJ1 LEU 104 HG -0.01 -0.05 -0.00 -0.04 1.64 1.53 1dpsJ1 LEU 104 HD13 -0.05 -0.00 -0.07 -0.04 0.93 0.77 1dpsJ1 LEU 104 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 1dpsJ1 LYS 105 H 0.03 0.09 0.10 -0.55 8.42 8.09 1dpsJ1 LYS 105 HA 0.02 0.04 0.32 -0.75 4.32 3.95 1dpsJ1 LYS 105 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 1dpsJ1 LYS 105 HB3 0.02 -0.03 0.07 -0.04 1.79 1.81 1dpsJ1 LYS 105 HG2 0.01 0.25 -0.21 -0.04 1.46 1.47 1dpsJ1 LYS 105 HG3 0.01 -0.05 0.03 -0.04 1.46 1.40 1dpsJ1 LYS 105 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.61 1dpsJ1 LYS 105 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 1dpsJ1 LYS 105 HE2 -0.02 0.05 -0.03 -0.04 2.99 2.95 1dpsJ1 LYS 105 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1dpsJ1 SER 106 H 0.03 0.07 0.13 -0.55 8.46 8.15 1dpsJ1 SER 106 HA 0.07 0.01 0.39 -0.75 4.49 4.20 1dpsJ1 SER 106 HB2 0.03 0.03 0.14 -0.04 3.95 4.11 1dpsJ1 SER 106 HB3 0.03 -0.04 0.06 -0.04 3.93 3.93 1dpsJ1 TYR 107 H 0.19 0.05 0.13 -0.55 8.29 8.11 1dpsJ1 TYR 107 HA 0.03 0.15 0.44 -0.75 4.56 4.42 1dpsJ1 TYR 107 HB2 0.04 -0.01 0.09 -0.04 3.06 3.13 1dpsJ1 TYR 107 HB3 0.05 -0.04 0.00 -0.04 2.98 2.95 1dpsJ1 TYR 107 HD2 0.07 0.03 -0.16 -0.04 7.15 7.05 1dpsJ1 TYR 107 HE2 0.19 -0.00 -0.17 -0.04 6.85 6.82 1dpsJ1 PRO 108 HA -0.07 0.01 0.43 -0.51 4.44 4.30 1dpsJ1 PRO 108 HB2 -0.19 -0.11 -0.01 -0.04 2.28 1.93 1dpsJ1 PRO 108 HB3 -0.16 0.06 0.09 -0.04 2.02 1.96 1dpsJ1 PRO 108 HG2 -0.66 0.02 0.09 -0.04 2.03 1.44 1dpsJ1 PRO 108 HG3 -0.37 0.03 0.06 -0.04 2.03 1.70 1dpsJ1 PRO 108 HD2 -1.26 0.08 0.19 -0.04 3.68 2.64 1dpsJ1 PRO 108 HD3 -0.33 0.20 0.18 -0.04 3.65 3.65 1dpsJ1 LEU 109 H 0.01 0.12 0.19 -0.55 8.37 8.14 1dpsJ1 LEU 109 HA 0.13 0.24 0.68 -0.75 4.35 4.64 1dpsJ1 LEU 109 HB2 0.05 -0.04 0.06 -0.04 1.64 1.68 1dpsJ1 LEU 109 HB3 0.09 0.02 0.15 -0.04 1.64 1.86 1dpsJ1 LEU 109 HG 0.07 0.02 0.07 -0.04 1.64 1.76 1dpsJ1 LEU 109 HD13 0.07 -0.01 0.01 -0.04 0.93 0.96 1dpsJ1 LEU 109 HD23 0.15 0.01 -0.10 -0.04 0.89 0.91 1dpsJ1 ASP 110 H -0.04 -0.01 -0.20 -0.55 8.40 7.60 1dpsJ1 ASP 110 HA -0.01 0.34 1.02 -0.75 4.63 5.23 1dpsJ1 ASP 110 HB2 0.02 0.01 0.15 -0.04 2.71 2.86 1dpsJ1 ASP 110 HB3 0.02 -0.00 -0.05 -0.04 2.70 2.62 1dpsJ1 ILE 111 H -0.19 0.20 -0.21 -0.55 8.25 7.51 1dpsJ1 ILE 111 HA -0.16 0.12 0.92 -0.75 4.18 4.31 1dpsJ1 ILE 111 HB -0.32 -0.11 -0.00 -0.04 1.89 1.42 1dpsJ1 ILE 111 HG12 -0.27 0.04 -0.06 -0.04 1.49 1.15 1dpsJ1 ILE 111 HG13 -0.73 0.11 -0.21 -0.04 1.21 0.33 1dpsJ1 ILE 111 HG23 -0.16 -0.02 -0.08 -0.04 0.93 0.63 1dpsJ1 ILE 111 HD13 -0.43 -0.02 -0.18 -0.04 0.88 0.21 1dpsJ1 HIS 112 H -0.04 -0.13 0.19 -0.55 8.41 7.89 1dpsJ1 HIS 112 HA 0.31 0.52 0.94 -0.75 4.63 5.65 1dpsJ1 HIS 112 HB2 0.04 -0.12 0.04 -0.04 3.26 3.18 1dpsJ1 HIS 112 HB3 0.07 -0.02 -0.02 -0.04 3.20 3.19 1dpsJ1 HIS 112 HD2 0.03 -0.03 -0.20 -0.04 6.97 6.73 1dpsJ1 HIS 112 HE1 0.09 -0.02 -0.02 -0.04 7.75 7.76 1dpsJ1 ASN 113 H 0.09 -0.03 0.22 -0.55 8.53 8.26 1dpsJ1 ASN 113 HA 0.11 0.30 0.61 -0.75 4.76 5.04 1dpsJ1 ASN 113 HB2 0.05 0.08 0.23 -0.04 2.88 3.19 1dpsJ1 ASN 113 HB3 0.03 -0.13 0.18 -0.04 2.79 2.84 1dpsJ1 ASN 113 HD21 0.03 -0.00 0.12 -0.04 7.03 7.14 1dpsJ1 ASN 113 HD22 0.03 0.06 0.13 -0.04 7.74 7.92 1dpsJ1 VAL 114 H 0.12 0.38 0.29 -0.55 8.24 8.48 1dpsJ1 VAL 114 HA 0.19 0.12 0.34 -0.75 4.13 4.02 1dpsJ1 VAL 114 HB 0.08 -0.03 0.02 -0.04 2.12 2.15 1dpsJ1 VAL 114 HG13 0.04 0.03 -0.17 -0.04 0.97 0.83 1dpsJ1 VAL 114 HG23 0.17 0.04 -0.32 -0.04 0.95 0.80 1dpsJ1 GLN 115 H 0.06 0.05 -0.17 -0.55 8.47 7.86 1dpsJ1 GLN 115 HA 0.04 0.15 0.43 -0.75 4.36 4.22 1dpsJ1 GLN 115 HB2 0.03 -0.05 0.08 -0.04 2.15 2.16 1dpsJ1 GLN 115 HB3 0.02 0.06 0.03 -0.04 2.02 2.10 1dpsJ1 GLN 115 HG2 0.03 -0.05 0.07 -0.04 2.40 2.41 1dpsJ1 GLN 115 HG3 0.02 0.02 0.07 -0.04 2.39 2.45 1dpsJ1 GLN 115 HE21 0.00 0.49 0.16 -0.04 6.97 7.58 1dpsJ1 GLN 115 HE22 0.01 -0.05 -0.02 -0.04 7.69 7.59 1dpsJ1 ASP 116 H 0.03 0.11 -0.24 -0.55 8.40 7.75 1dpsJ1 ASP 116 HA -0.02 0.07 0.47 -0.75 4.63 4.39 1dpsJ1 ASP 116 HB2 -0.09 0.10 0.11 -0.04 2.71 2.79 1dpsJ1 ASP 116 HB3 -0.13 0.03 -0.00 -0.04 2.70 2.55 1dpsJ1 HIS 117 H 0.08 0.50 -0.16 -0.55 8.41 8.29 1dpsJ1 HIS 117 HA 0.14 0.03 0.38 -0.75 4.63 4.43 1dpsJ1 HIS 117 HB2 0.08 0.08 0.02 -0.04 3.26 3.41 1dpsJ1 HIS 117 HB3 0.11 -0.02 -0.11 -0.04 3.20 3.13 1dpsJ1 HIS 117 HD2 0.10 0.05 -0.39 -0.04 6.97 6.68 1dpsJ1 HIS 117 HE1 0.20 0.07 -0.10 -0.04 7.75 7.88 1dpsJ1 LEU 118 H 0.11 0.55 -0.19 -0.55 8.37 8.30 1dpsJ1 LEU 118 HA 0.06 0.01 0.38 -0.75 4.35 4.05 1dpsJ1 LEU 118 HB2 0.04 0.05 0.10 -0.04 1.64 1.79 1dpsJ1 LEU 118 HB3 0.02 0.03 -0.03 -0.04 1.64 1.63 1dpsJ1 LEU 118 HG 0.04 0.13 0.01 -0.04 1.64 1.78 1dpsJ1 LEU 118 HD13 -0.00 -0.04 -0.21 -0.04 0.93 0.64 1dpsJ1 LEU 118 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.81 1dpsJ1 LYS 119 H 0.05 0.42 -0.22 -0.55 8.42 8.11 1dpsJ1 LYS 119 HA 0.04 0.04 0.43 -0.75 4.32 4.07 1dpsJ1 LYS 119 HB2 0.01 0.08 0.15 -0.04 1.87 2.06 1dpsJ1 LYS 119 HB3 0.02 -0.04 0.03 -0.04 1.79 1.76 1dpsJ1 LYS 119 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 1dpsJ1 LYS 119 HG3 0.02 0.11 0.09 -0.04 1.46 1.64 1dpsJ1 LYS 119 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1dpsJ1 LYS 119 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 1dpsJ1 LYS 119 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1dpsJ1 LYS 119 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 1dpsJ1 GLU 120 H 0.05 0.48 -0.09 -0.55 8.60 8.49 1dpsJ1 GLU 120 HA 0.03 0.02 0.47 -0.75 4.29 4.06 1dpsJ1 GLU 120 HB2 0.13 0.10 0.12 -0.04 2.09 2.39 1dpsJ1 GLU 120 HB3 -0.11 -0.02 0.02 -0.04 1.99 1.85 1dpsJ1 GLU 120 HG2 -0.09 0.17 0.09 -0.04 2.34 2.47 1dpsJ1 GLU 120 HG3 -0.31 -0.03 0.00 -0.04 2.34 1.96 1dpsJ1 LEU 121 H 0.19 0.63 -0.15 -0.55 8.37 8.50 1dpsJ1 LEU 121 HA 0.28 0.02 0.50 -0.75 4.35 4.39 1dpsJ1 LEU 121 HB2 0.08 0.12 0.11 -0.04 1.64 1.91 1dpsJ1 LEU 121 HB3 0.03 -0.07 -0.07 -0.04 1.64 1.49 1dpsJ1 LEU 121 HG 0.24 0.07 0.01 -0.04 1.64 1.92 1dpsJ1 LEU 121 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.76 1dpsJ1 LEU 121 HD23 0.11 -0.00 -0.08 -0.04 0.89 0.87 1dpsJ1 ALA 122 H 0.09 0.67 -0.11 -0.55 8.40 8.50 1dpsJ1 ALA 122 HA 0.09 -0.02 0.47 -0.75 4.34 4.12 1dpsJ1 ALA 122 HB3 0.06 0.04 0.10 -0.04 1.41 1.56 1dpsJ1 ASP 123 H 0.09 0.49 -0.22 -0.55 8.40 8.22 1dpsJ1 ASP 123 HA 0.06 0.02 0.35 -0.75 4.63 4.31 1dpsJ1 ASP 123 HB2 0.06 0.12 0.16 -0.04 2.71 3.02 1dpsJ1 ASP 123 HB3 0.04 -0.05 0.03 -0.04 2.70 2.69 1dpsJ1 ARG 124 H 0.14 0.42 -0.18 -0.55 8.46 8.29 1dpsJ1 ARG 124 HA 0.05 0.03 0.51 -0.75 4.34 4.17 1dpsJ1 ARG 124 HB2 0.16 0.10 0.16 -0.04 1.90 2.29 1dpsJ1 ARG 124 HB3 0.04 -0.06 0.04 -0.04 1.80 1.78 1dpsJ1 ARG 124 HG2 0.07 -0.09 0.03 -0.04 1.67 1.64 1dpsJ1 ARG 124 HG3 0.11 0.03 0.06 -0.04 1.67 1.82 1dpsJ1 ARG 124 HD2 0.33 0.03 -0.03 -0.04 3.22 3.51 1dpsJ1 ARG 124 HD3 0.17 -0.06 -0.04 -0.04 3.22 3.25 1dpsJ1 TYR 125 H 0.30 0.77 -0.01 -0.55 8.29 8.80 1dpsJ1 TYR 125 HA -0.04 -0.02 0.43 -0.75 4.56 4.18 1dpsJ1 TYR 125 HB2 0.04 0.18 0.17 -0.04 3.06 3.42 1dpsJ1 TYR 125 HB3 0.01 -0.06 0.00 -0.04 2.98 2.90 1dpsJ1 TYR 125 HD2 0.02 0.09 0.02 -0.04 7.15 7.24 1dpsJ1 TYR 125 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.78 1dpsJ1 ALA 126 H 0.12 0.59 -0.30 -0.55 8.40 8.26 1dpsJ1 ALA 126 HA 0.05 -0.04 0.39 -0.75 4.34 3.99 1dpsJ1 ALA 126 HB3 0.05 0.04 0.10 -0.04 1.41 1.56 1dpsJ1 ILE 127 H 0.02 0.43 -0.14 -0.55 8.25 8.02 1dpsJ1 ILE 127 HA 0.00 0.01 0.41 -0.75 4.18 3.85 1dpsJ1 ILE 127 HB -0.02 0.15 0.19 -0.04 1.89 2.16 1dpsJ1 ILE 127 HG12 0.02 0.28 0.15 -0.04 1.49 1.90 1dpsJ1 ILE 127 HG13 0.01 -0.02 0.05 -0.04 1.21 1.22 1dpsJ1 ILE 127 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 1dpsJ1 ILE 127 HD13 0.01 -0.03 0.03 -0.04 0.88 0.85 1dpsJ1 VAL 128 H -0.08 0.49 -0.13 -0.55 8.24 7.97 1dpsJ1 VAL 128 HA -0.07 0.03 0.41 -0.75 4.13 3.75 1dpsJ1 VAL 128 HB -0.32 0.08 0.13 -0.04 2.12 1.98 1dpsJ1 VAL 128 HG13 -0.49 -0.02 -0.09 -0.04 0.97 0.32 1dpsJ1 VAL 128 HG23 -0.20 0.05 0.02 -0.04 0.95 0.77 1dpsJ1 ALA 129 H -0.06 0.74 -0.02 -0.55 8.40 8.51 1dpsJ1 ALA 129 HA -0.07 -0.04 0.33 -0.75 4.34 3.82 1dpsJ1 ALA 129 HB3 -0.01 0.01 0.00 -0.04 1.41 1.36 1dpsJ1 ASN 130 H -0.01 0.72 -0.09 -0.55 8.53 8.61 1dpsJ1 ASN 130 HA -0.01 -0.00 0.46 -0.75 4.76 4.45 1dpsJ1 ASN 130 HB2 -0.00 0.16 0.15 -0.04 2.88 3.15 1dpsJ1 ASN 130 HB3 -0.00 -0.06 0.04 -0.04 2.79 2.73 1dpsJ1 ASN 130 HD21 0.01 -0.06 -0.00 -0.04 7.03 6.94 1dpsJ1 ASN 130 HD22 0.01 -0.00 -0.03 -0.04 7.74 7.68 1dpsJ1 ASP 131 H -0.01 0.50 -0.23 -0.55 8.40 8.12 1dpsJ1 ASP 131 HA 0.00 0.04 0.48 -0.75 4.63 4.39 1dpsJ1 ASP 131 HB2 0.00 0.06 0.13 -0.04 2.71 2.87 1dpsJ1 ASP 131 HB3 0.01 0.06 0.17 -0.04 2.70 2.90 1dpsJ1 VAL 132 H 0.02 0.69 0.01 -0.55 8.24 8.41 1dpsJ1 VAL 132 HA 0.03 -0.00 0.44 -0.75 4.13 3.85 1dpsJ1 VAL 132 HB 0.18 0.05 0.11 -0.04 2.12 2.41 1dpsJ1 VAL 132 HG13 0.03 0.03 -0.03 -0.04 0.97 0.96 1dpsJ1 VAL 132 HG23 0.04 -0.02 0.03 -0.04 0.95 0.95 1dpsJ1 ARG 133 H -0.01 0.53 -0.24 -0.55 8.46 8.18 1dpsJ1 ARG 133 HA -0.03 -0.01 0.35 -0.75 4.34 3.89 1dpsJ1 ARG 133 HB2 -0.03 0.15 0.15 -0.04 1.90 2.13 1dpsJ1 ARG 133 HB3 -0.02 0.07 0.08 -0.04 1.80 1.90 1dpsJ1 ARG 133 HG2 -0.03 -0.03 0.00 -0.04 1.67 1.57 1dpsJ1 ARG 133 HG3 -0.04 -0.04 0.04 -0.04 1.67 1.58 1dpsJ1 ARG 133 HD2 -0.03 -0.00 -0.03 -0.04 3.22 3.12 1dpsJ1 ARG 133 HD3 -0.04 -0.04 -0.02 -0.04 3.22 3.09 1dpsJ1 LYS 134 H -0.01 0.41 -0.29 -0.55 8.42 7.97 1dpsJ1 LYS 134 HA -0.01 0.01 0.48 -0.75 4.32 4.05 1dpsJ1 LYS 134 HB2 -0.01 0.02 0.13 -0.04 1.87 1.98 1dpsJ1 LYS 134 HB3 -0.00 0.19 0.22 -0.04 1.79 2.15 1dpsJ1 LYS 134 HG2 -0.01 -0.02 -0.23 -0.04 1.46 1.16 1dpsJ1 LYS 134 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.40 1dpsJ1 LYS 134 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.64 1dpsJ1 LYS 134 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.66 1dpsJ1 LYS 134 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.87 1dpsJ1 LYS 134 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1dpsJ1 ALA 135 H -0.01 0.48 -0.13 -0.55 8.40 8.20 1dpsJ1 ALA 135 HA -0.01 -0.02 0.32 -0.75 4.34 3.88 1dpsJ1 ALA 135 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 1dpsJ1 ILE 136 H -0.02 0.43 -0.38 -0.55 8.25 7.74 1dpsJ1 ILE 136 HA -0.03 -0.04 0.34 -0.75 4.18 3.70 1dpsJ1 ILE 136 HB -0.03 0.13 0.10 -0.04 1.89 2.06 1dpsJ1 ILE 136 HG12 -0.04 -0.12 -0.19 -0.04 1.49 1.10 1dpsJ1 ILE 136 HG13 -0.03 0.28 0.07 -0.04 1.21 1.49 1dpsJ1 ILE 136 HG23 -0.03 -0.00 -0.06 -0.04 0.93 0.79 1dpsJ1 ILE 136 HD13 -0.04 -0.01 0.00 -0.04 0.88 0.79 1dpsJ1 GLY 137 H -0.02 0.33 -0.21 -0.55 8.43 7.99 1dpsJ1 GLY 137 HA2 -0.02 0.02 0.36 -0.51 4.01 3.85 1dpsJ1 GLY 137 HA3 -0.02 0.02 0.29 -0.51 4.01 3.79 1dpsJ1 GLU 138 H -0.01 0.35 -0.44 -0.55 8.60 7.95 1dpsJ1 GLU 138 HA -0.01 0.15 0.84 -0.75 4.29 4.51 1dpsJ1 GLU 138 HB2 -0.01 0.06 0.05 -0.04 2.09 2.16 1dpsJ1 GLU 138 HB3 -0.01 -0.09 0.07 -0.04 1.99 1.91 1dpsJ1 GLU 138 HG2 -0.01 -0.04 -0.04 -0.04 2.34 2.22 1dpsJ1 GLU 138 HG3 -0.01 0.01 -0.22 -0.04 2.34 2.08 1dpsJ1 ALA 139 H -0.02 0.44 -0.13 -0.55 8.40 8.14 1dpsJ1 ALA 139 HA -0.02 -0.04 0.56 -0.75 4.34 4.09 1dpsJ1 ALA 139 HB3 -0.02 0.01 0.06 -0.04 1.41 1.41 1dpsJ1 LYS 140 H -0.01 0.18 0.21 -0.55 8.42 8.24 1dpsJ1 LYS 140 HA -0.01 0.16 0.43 -0.75 4.32 4.15 1dpsJ1 LYS 140 HB2 -0.01 -0.08 0.10 -0.04 1.87 1.83 1dpsJ1 LYS 140 HB3 -0.01 -0.04 0.06 -0.04 1.79 1.76 1dpsJ1 LYS 140 HG2 -0.01 0.09 0.09 -0.04 1.46 1.59 1dpsJ1 LYS 140 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.40 1dpsJ1 LYS 140 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.58 1dpsJ1 LYS 140 HD3 -0.01 0.04 -0.25 -0.04 1.68 1.42 1dpsJ1 LYS 140 HE2 -0.01 0.20 0.02 -0.04 2.99 3.16 1dpsJ1 LYS 140 HE3 -0.01 -0.08 0.01 -0.04 2.99 2.87 1dpsJ1 ASP 141 H -0.02 0.06 -0.11 -0.55 8.40 7.79 1dpsJ1 ASP 141 HA -0.02 0.06 0.53 -0.75 4.63 4.45 1dpsJ1 ASP 141 HB2 -0.02 0.08 0.09 -0.04 2.71 2.82 1dpsJ1 ASP 141 HB3 -0.02 -0.01 0.13 -0.04 2.70 2.76 1dpsJ1 ASP 142 H -0.02 0.19 0.21 -0.55 8.40 8.24 1dpsJ1 ASP 142 HA -0.02 0.18 0.32 -0.75 4.63 4.36 1dpsJ1 ASP 142 HB2 -0.01 -0.07 0.14 -0.04 2.71 2.72 1dpsJ1 ASP 142 HB3 -0.02 0.03 0.04 -0.04 2.70 2.72 1dpsJ1 ASP 143 H -0.02 0.08 -0.12 -0.55 8.40 7.80 1dpsJ1 ASP 143 HA -0.02 0.10 0.36 -0.75 4.63 4.31 1dpsJ1 ASP 143 HB2 -0.02 -0.03 0.04 -0.04 2.71 2.66 1dpsJ1 ASP 143 HB3 -0.02 0.06 -0.02 -0.04 2.70 2.68 1dpsJ1 THR 144 H -0.02 0.09 -0.32 -0.55 8.28 7.48 1dpsJ1 THR 144 HA -0.04 0.05 0.46 -0.75 4.39 4.11 1dpsJ1 THR 144 HB -0.03 0.13 0.09 -0.04 4.32 4.46 1dpsJ1 THR 144 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.05 1dpsJ1 ALA 145 H -0.03 0.52 -0.10 -0.55 8.40 8.25 1dpsJ1 ALA 145 HA -0.03 0.03 0.41 -0.75 4.34 3.99 1dpsJ1 ALA 145 HB3 -0.02 0.07 0.11 -0.04 1.41 1.53 1dpsJ1 ASP 146 H -0.03 0.43 -0.33 -0.55 8.40 7.93 1dpsJ1 ASP 146 HA -0.03 0.02 0.40 -0.75 4.63 4.27 1dpsJ1 ASP 146 HB2 -0.02 0.03 0.09 -0.04 2.71 2.77 1dpsJ1 ASP 146 HB3 -0.02 0.16 0.16 -0.04 2.70 2.96 1dpsJ1 ILE 147 H -0.03 0.49 -0.01 -0.55 8.25 8.15 1dpsJ1 ILE 147 HA -0.01 -0.00 0.46 -0.75 4.18 3.87 1dpsJ1 ILE 147 HB -0.05 0.12 0.21 -0.04 1.89 2.13 1dpsJ1 ILE 147 HG12 -0.02 -0.04 0.02 -0.04 1.49 1.41 1dpsJ1 ILE 147 HG13 -0.03 0.18 0.11 -0.04 1.21 1.43 1dpsJ1 ILE 147 HG23 -0.06 -0.02 -0.16 -0.04 0.93 0.65 1dpsJ1 ILE 147 HD13 -0.04 -0.02 -0.08 -0.04 0.88 0.70 1dpsJ1 LEU 148 H -0.05 0.67 -0.15 -0.55 8.37 8.29 1dpsJ1 LEU 148 HA -0.11 -0.03 0.37 -0.75 4.35 3.83 1dpsJ1 LEU 148 HB2 -0.05 0.14 0.10 -0.04 1.64 1.79 1dpsJ1 LEU 148 HB3 -0.05 0.00 0.01 -0.04 1.64 1.56 1dpsJ1 LEU 148 HG -0.06 0.19 0.01 -0.04 1.64 1.73 1dpsJ1 LEU 148 HD13 -0.04 -0.01 -0.18 -0.04 0.93 0.65 1dpsJ1 LEU 148 HD23 -0.11 -0.03 -0.05 -0.04 0.89 0.66 1dpsJ1 THR 149 H -0.05 0.46 -0.22 -0.55 8.28 7.93 1dpsJ1 THR 149 HA -0.06 0.01 0.50 -0.75 4.39 4.10 1dpsJ1 THR 149 HB -0.03 0.10 0.20 -0.04 4.32 4.54 1dpsJ1 THR 149 HG23 -0.04 -0.02 -0.03 -0.04 1.22 1.09 1dpsJ1 ALA 150 H -0.04 0.55 -0.07 -0.55 8.40 8.30 1dpsJ1 ALA 150 HA -0.02 0.01 0.42 -0.75 4.34 3.99 1dpsJ1 ALA 150 HB3 0.06 0.03 0.12 -0.04 1.41 1.58 1dpsJ1 ALA 151 H -0.16 0.49 -0.16 -0.55 8.40 8.02 1dpsJ1 ALA 151 HA -1.22 0.01 0.43 -0.75 4.34 2.81 1dpsJ1 ALA 151 HB3 -0.23 0.03 0.08 -0.04 1.41 1.25 1dpsJ1 SER 152 H -0.12 0.66 -0.12 -0.55 8.46 8.33 1dpsJ1 SER 152 HA -0.09 -0.03 0.36 -0.75 4.49 3.98 1dpsJ1 SER 152 HB2 -0.05 0.05 -0.03 -0.04 3.95 3.88 1dpsJ1 SER 152 HB3 -0.07 0.09 0.14 -0.04 3.93 4.05 1dpsJ1 ARG 153 H -0.12 0.61 -0.15 -0.55 8.46 8.24 1dpsJ1 ARG 153 HA -0.12 0.01 0.46 -0.75 4.34 3.93 1dpsJ1 ARG 153 HB2 -0.09 0.14 0.18 -0.04 1.90 2.09 1dpsJ1 ARG 153 HB3 -0.10 -0.06 0.04 -0.04 1.80 1.64 1dpsJ1 ARG 153 HG2 -0.08 -0.05 0.05 -0.04 1.67 1.55 1dpsJ1 ARG 153 HG3 -0.07 0.09 0.07 -0.04 1.67 1.72 1dpsJ1 ARG 153 HD2 -0.05 -0.03 -0.02 -0.04 3.22 3.08 1dpsJ1 ARG 153 HD3 -0.05 0.01 -0.03 -0.04 3.22 3.11 1dpsJ1 ASP 154 H -0.24 0.44 -0.23 -0.55 8.40 7.82 1dpsJ1 ASP 154 HA -0.53 0.02 0.40 -0.75 4.63 3.77 1dpsJ1 ASP 154 HB2 -0.27 0.16 0.19 -0.04 2.71 2.74 1dpsJ1 ASP 154 HB3 -0.85 -0.05 -0.03 -0.04 2.70 1.73 1dpsJ1 LEU 155 H -0.33 0.65 0.03 -0.55 8.37 8.17 1dpsJ1 LEU 155 HA -0.26 -0.01 0.42 -0.75 4.35 3.74 1dpsJ1 LEU 155 HB2 -0.15 0.11 0.17 -0.04 1.64 1.73 1dpsJ1 LEU 155 HB3 -0.11 -0.05 0.01 -0.04 1.64 1.45 1dpsJ1 LEU 155 HG -0.25 0.00 -0.11 -0.04 1.64 1.24 1dpsJ1 LEU 155 HD13 -0.27 -0.00 0.03 -0.04 0.93 0.65 1dpsJ1 LEU 155 HD23 -0.24 0.03 -0.01 -0.04 0.89 0.62 1dpsJ1 ASP 156 H -0.18 0.69 -0.17 -0.55 8.40 8.19 1dpsJ1 ASP 156 HA -0.03 -0.01 0.41 -0.75 4.63 4.25 1dpsJ1 ASP 156 HB2 -0.11 0.15 0.14 -0.04 2.71 2.84 1dpsJ1 ASP 156 HB3 -0.07 -0.06 0.01 -0.04 2.70 2.54 1dpsJ1 LYS 157 H -0.24 0.44 -0.19 -0.55 8.42 7.87 1dpsJ1 LYS 157 HA 0.11 0.02 0.54 -0.75 4.32 4.24 1dpsJ1 LYS 157 HB2 -0.15 0.06 0.14 -0.04 1.87 1.87 1dpsJ1 LYS 157 HB3 -0.39 0.12 0.20 -0.04 1.79 1.68 1dpsJ1 LYS 157 HG2 -0.47 -0.03 -0.25 -0.04 1.46 0.66 1dpsJ1 LYS 157 HG3 -0.08 -0.04 0.03 -0.04 1.46 1.34 1dpsJ1 LYS 157 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.60 1dpsJ1 LYS 157 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.62 1dpsJ1 LYS 157 HE2 -0.38 -0.02 -0.05 -0.04 2.99 2.51 1dpsJ1 LYS 157 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 1dpsJ1 PHE 158 H -0.40 0.72 -0.01 -0.55 8.34 8.10 1dpsJ1 PHE 158 HA -0.48 -0.01 0.45 -0.75 4.62 3.82 1dpsJ1 PHE 158 HB2 -0.23 0.10 0.13 -0.04 3.15 3.11 1dpsJ1 PHE 158 HB3 -1.13 -0.06 0.01 -0.04 3.06 1.84 1dpsJ1 PHE 158 HD2 -0.36 -0.05 -0.08 -0.04 7.28 6.75 1dpsJ1 PHE 158 HE2 -0.02 -0.02 -0.03 -0.04 7.38 7.27 1dpsJ1 PHE 158 HZ 0.04 -0.03 -0.01 -0.04 7.32 7.28 1dpsJ1 LEU 159 H 0.08 0.66 -0.11 -0.55 8.37 8.45 1dpsJ1 LEU 159 HA 0.07 -0.01 0.42 -0.75 4.35 4.08 1dpsJ1 LEU 159 HB2 0.13 0.02 0.03 -0.04 1.64 1.78 1dpsJ1 LEU 159 HB3 0.09 0.10 0.13 -0.04 1.64 1.92 1dpsJ1 LEU 159 HG 0.11 -0.01 -0.21 -0.04 1.64 1.50 1dpsJ1 LEU 159 HD13 0.11 -0.03 0.04 -0.04 0.93 1.00 1dpsJ1 LEU 159 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 1dpsJ1 TRP 160 H 0.27 0.48 -0.24 -0.55 7.97 7.93 1dpsJ1 TRP 160 HA 0.06 -0.01 0.42 -0.75 4.62 4.34 1dpsJ1 TRP 160 HB2 0.00 0.00 0.14 -0.04 3.23 3.33 1dpsJ1 TRP 160 HB3 -0.04 0.18 0.25 -0.04 3.23 3.58 1dpsJ1 TRP 160 HD1 0.06 -0.02 0.02 -0.04 7.22 7.24 1dpsJ1 TRP 160 HE1 0.08 -0.01 -0.02 -0.04 10.20 10.20 1dpsJ1 TRP 160 HE3 -0.26 0.08 0.10 -0.04 7.59 7.47 1dpsJ1 TRP 160 HZ2 0.12 -0.02 -0.02 -0.04 7.44 7.48 1dpsJ1 TRP 160 HZ3 -0.06 -0.02 -0.00 -0.04 7.13 7.00 1dpsJ1 TRP 160 HH2 0.20 -0.02 -0.02 -0.04 7.19 7.31 1dpsJ1 PHE 161 H 0.18 0.59 -0.07 -0.55 8.34 8.49 1dpsJ1 PHE 161 HA -0.53 -0.01 0.35 -0.75 4.62 3.68 1dpsJ1 PHE 161 HB2 0.21 0.11 0.18 -0.04 3.15 3.60 1dpsJ1 PHE 161 HB3 0.07 -0.05 -0.06 -0.04 3.06 2.98 1dpsJ1 PHE 161 HD2 -0.42 -0.02 -0.05 -0.04 7.28 6.74 1dpsJ1 PHE 161 HE2 -0.34 -0.02 -0.03 -0.04 7.38 6.95 1dpsJ1 PHE 161 HZ 0.07 -0.03 -0.02 -0.04 7.32 7.30 1dpsJ1 ILE 162 H 0.15 0.56 -0.22 -0.55 8.25 8.19 1dpsJ1 ILE 162 HA 0.00 -0.00 0.45 -0.75 4.18 3.87 1dpsJ1 ILE 162 HB -0.01 0.10 0.17 -0.04 1.89 2.11 1dpsJ1 ILE 162 HG12 -0.05 -0.06 -0.02 -0.04 1.49 1.32 1dpsJ1 ILE 162 HG13 0.18 0.11 0.03 -0.04 1.21 1.49 1dpsJ1 ILE 162 HG23 -0.01 -0.04 -0.11 -0.04 0.93 0.73 1dpsJ1 ILE 162 HD13 -0.66 -0.03 -0.14 -0.04 0.88 0.01 1dpsJ1 GLU 163 H 0.06 0.65 0.02 -0.55 8.60 8.79 1dpsJ1 GLU 163 HA 0.03 -0.02 0.40 -0.75 4.29 3.94 1dpsJ1 GLU 163 HB2 0.12 0.08 0.17 -0.04 2.09 2.42 1dpsJ1 GLU 163 HB3 0.08 -0.05 0.04 -0.04 1.99 2.02 1dpsJ1 GLU 163 HG2 0.06 -0.06 0.04 -0.04 2.34 2.34 1dpsJ1 GLU 163 HG3 0.08 0.12 0.11 -0.04 2.34 2.61 1dpsJ1 CYS 164 H -0.06 0.66 -0.17 -0.55 8.50 8.38 1dpsJ1 CYS 164 HA -0.02 0.03 0.46 -0.75 4.58 4.30 1dpsJ1 CYS 164 HB2 -0.31 0.09 0.08 -0.04 2.97 2.79 1dpsJ1 CYS 164 HB3 -0.18 -0.09 0.04 -0.04 2.97 2.70 1dpsJ1 ASN 165 H -0.07 0.42 -0.44 -0.55 8.53 7.90 1dpsJ1 ASN 165 HA -0.08 0.07 0.73 -0.75 4.76 4.73 1dpsJ1 ASN 165 HB2 -0.07 0.15 0.10 -0.04 2.88 3.02 1dpsJ1 ASN 165 HB3 -0.07 -0.13 0.08 -0.04 2.79 2.63 1dpsJ1 ASN 165 HD21 -0.26 -0.13 -0.04 -0.04 7.03 6.55 1dpsJ1 ASN 165 HD22 -0.13 0.23 0.05 -0.04 7.74 7.84 1dpsJ1 ILE 166 H -0.01 0.45 -0.26 -0.55 8.25 7.88 1dpsJ1 ILE 166 HA 0.00 -0.05 0.65 -0.75 4.18 4.02 1dpsJ1 ILE 166 HB 0.02 0.15 0.18 -0.04 1.89 2.19 1dpsJ1 ILE 166 HG12 0.02 -0.09 -0.06 -0.04 1.49 1.31 1dpsJ1 ILE 166 HG13 0.01 0.22 0.02 -0.04 1.21 1.42 1dpsJ1 ILE 166 HG23 0.02 0.00 -0.06 -0.04 0.93 0.85 1dpsJ1 ILE 166 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.74 1dpsJ1 GLU 167 H 0.00 0.04 0.07 -0.55 8.60 8.17 1dpsJ1 GLU 167 HA 0.00 0.18 0.27 -0.75 4.29 3.98 1dpsJ1 GLU 167 HB2 0.01 -0.05 0.10 -0.04 2.09 2.10 1dpsJ1 GLU 167 HB3 0.00 0.01 0.06 -0.04 1.99 2.02 1dpsJ1 GLU 167 HG2 -0.00 0.05 -0.02 -0.04 2.34 2.33 1dpsJ1 GLU 167 HG3 -0.00 0.07 0.03 -0.04 2.34 2.41