============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 17 1.040 33.491 10.759 33.251 -99.200 -91.000 TRP6 17 1.020 33.105 10.421 30.945 -99.200 -91.000 HIS 25 0.900 42.007 2.713 30.932 -99.200 -91.000 PHE 26 1.000 45.949 5.590 26.331 -99.200 -91.000 TRP 30 1.040 50.086 17.561 29.957 -99.200 -91.000 TRP6 30 1.020 51.138 16.153 28.377 -99.200 -91.000 PHE 42 1.000 49.588 20.625 19.247 -99.200 -91.000 HIS 45 0.900 52.910 19.926 28.521 -99.200 -91.000 TYR 74 0.840 46.891 9.826 14.607 -99.200 -91.000 TYR 83 0.840 29.520 25.642 14.946 -99.200 -91.000 PHE 84 1.000 30.383 16.941 8.405 -99.200 -91.000 HIS 93 0.900 43.116 12.730 12.112 -99.200 -91.000 PHE 95 1.000 33.502 15.204 13.022 -99.200 -91.000 PHE 111 1.000 43.369 8.367 17.352 -99.200 -91.000 HIS 113 0.900 46.988 -1.281 19.234 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hdgB1 VAL 7 HA 0.04 0.03 0.15 -0.75 4.13 3.59 3hdgB1 VAL 7 HB 0.03 -0.05 -0.09 -0.04 2.12 1.96 3hdgB1 VAL 7 HG13 0.03 -0.01 0.03 -0.04 0.97 0.98 3hdgB1 VAL 7 HG23 0.02 -0.01 0.04 -0.04 0.95 0.95 3hdgB1 ALA 8 H 0.04 0.16 0.09 -0.55 8.40 8.15 3hdgB1 ALA 8 HA 0.06 -0.00 0.50 -0.75 4.34 4.15 3hdgB1 ALA 8 HB3 0.04 -0.01 0.08 -0.04 1.41 1.48 3hdgB1 LEU 9 H 0.14 0.07 0.18 -0.55 8.37 8.21 3hdgB1 LEU 9 HA 0.07 0.14 0.61 -0.75 4.35 4.41 3hdgB1 LEU 9 HB2 0.12 0.02 0.11 -0.04 1.64 1.84 3hdgB1 LEU 9 HB3 0.17 -0.05 0.14 -0.04 1.64 1.86 3hdgB1 LEU 9 HG -0.06 0.01 -0.28 -0.04 1.64 1.26 3hdgB1 LEU 9 HD13 0.05 0.01 -0.09 -0.04 0.93 0.86 3hdgB1 LEU 9 HD23 -0.27 -0.03 -0.07 -0.04 0.89 0.47 3hdgB1 LYS 10 H 0.08 0.17 0.26 -0.55 8.42 8.38 3hdgB1 LYS 10 HA 0.08 0.25 0.83 -0.75 4.32 4.72 3hdgB1 LYS 10 HB2 0.20 -0.24 0.26 -0.04 1.87 2.05 3hdgB1 LYS 10 HB3 0.69 0.05 -0.01 -0.04 1.79 2.49 3hdgB1 LYS 10 HG2 0.24 -0.06 -0.08 -0.04 1.46 1.51 3hdgB1 LYS 10 HG3 0.13 0.09 0.07 -0.04 1.46 1.71 3hdgB1 LYS 10 HD2 0.10 0.23 -0.04 -0.04 1.69 1.94 3hdgB1 LYS 10 HD3 0.25 -0.06 -0.02 -0.04 1.68 1.81 3hdgB1 LYS 10 HE2 0.09 -0.11 0.01 -0.04 2.99 2.93 3hdgB1 LYS 10 HE3 0.07 -0.01 0.05 -0.04 2.99 3.05 3hdgB1 ILE 11 H -0.02 0.85 0.37 -0.55 8.25 8.90 3hdgB1 ILE 11 HA 0.07 0.21 1.13 -0.75 4.18 4.84 3hdgB1 ILE 11 HB -0.08 0.01 0.08 -0.04 1.89 1.87 3hdgB1 ILE 11 HG12 -0.13 -0.02 -0.21 -0.04 1.49 1.09 3hdgB1 ILE 11 HG13 -0.14 0.06 -0.43 -0.04 1.21 0.66 3hdgB1 ILE 11 HG23 -0.03 -0.03 -0.25 -0.04 0.93 0.58 3hdgB1 ILE 11 HD13 -0.48 -0.01 -0.13 -0.04 0.88 0.23 3hdgB1 LEU 12 H 0.13 0.80 0.35 -0.55 8.37 9.10 3hdgB1 LEU 12 HA 0.26 0.20 1.01 -0.75 4.35 5.06 3hdgB1 LEU 12 HB2 0.25 0.03 -0.11 -0.04 1.64 1.78 3hdgB1 LEU 12 HB3 0.20 0.08 0.14 -0.04 1.64 2.02 3hdgB1 LEU 12 HG 0.14 -0.09 -0.41 -0.04 1.64 1.23 3hdgB1 LEU 12 HD13 0.18 -0.01 -0.23 -0.04 0.93 0.83 3hdgB1 LEU 12 HD23 0.21 0.02 -0.15 -0.04 0.89 0.93 3hdgB1 ILE 13 H 0.13 0.79 0.41 -0.55 8.25 9.03 3hdgB1 ILE 13 HA 0.06 0.22 1.04 -0.75 4.18 4.75 3hdgB1 ILE 13 HB 0.06 -0.05 0.23 -0.04 1.89 2.09 3hdgB1 ILE 13 HG12 0.02 -0.01 -0.11 -0.04 1.49 1.34 3hdgB1 ILE 13 HG13 0.03 0.06 -0.19 -0.04 1.21 1.06 3hdgB1 ILE 13 HG23 0.06 -0.03 -0.13 -0.04 0.93 0.79 3hdgB1 ILE 13 HD13 -0.01 -0.01 -0.23 -0.04 0.88 0.59 3hdgB1 VAL 14 H 0.05 0.96 0.36 -0.55 8.24 9.07 3hdgB1 VAL 14 HA 0.06 0.23 1.01 -0.75 4.13 4.67 3hdgB1 VAL 14 HB 0.03 -0.05 0.19 -0.04 2.12 2.25 3hdgB1 VAL 14 HG13 0.03 -0.03 -0.31 -0.04 0.97 0.61 3hdgB1 VAL 14 HG23 0.06 0.03 -0.27 -0.04 0.95 0.73 3hdgB1 GLU 15 H 0.05 0.63 0.16 -0.55 8.60 8.90 3hdgB1 GLU 15 HA 0.04 0.03 0.77 -0.75 4.29 4.38 3hdgB1 GLU 15 HB2 0.07 0.08 -0.12 -0.04 2.09 2.08 3hdgB1 GLU 15 HB3 0.07 0.04 -0.02 -0.04 1.99 2.04 3hdgB1 GLU 15 HG2 0.09 -0.02 -0.24 -0.04 2.34 2.13 3hdgB1 GLU 15 HG3 0.06 0.04 -0.23 -0.04 2.34 2.17 3hdgB1 ASP 16 H 0.03 0.13 0.11 -0.55 8.40 8.12 3hdgB1 ASP 16 HA 0.03 0.27 0.67 -0.75 4.63 4.85 3hdgB1 ASP 16 HB2 0.02 -0.02 0.24 -0.04 2.71 2.91 3hdgB1 ASP 16 HB3 0.02 0.06 0.14 -0.04 2.70 2.88 3hdgB1 ASP 17 H 0.04 0.03 -0.15 -0.55 8.40 7.77 3hdgB1 ASP 17 HA 0.02 0.16 0.71 -0.75 4.63 4.77 3hdgB1 ASP 17 HB2 0.02 0.09 0.10 -0.04 2.71 2.89 3hdgB1 ASP 17 HB3 0.04 -0.07 0.13 -0.04 2.70 2.75 3hdgB1 THR 18 H 0.03 0.22 0.22 -0.55 8.28 8.20 3hdgB1 THR 18 HA 0.04 0.14 0.35 -0.75 4.39 4.18 3hdgB1 THR 18 HB 0.03 -0.06 0.18 -0.04 4.32 4.42 3hdgB1 THR 18 HG23 0.03 0.02 -0.14 -0.04 1.22 1.10 3hdgB1 ASP 19 H 0.03 0.09 -0.07 -0.55 8.40 7.90 3hdgB1 ASP 19 HA 0.06 0.13 0.40 -0.75 4.63 4.46 3hdgB1 ASP 19 HB2 0.01 -0.07 0.09 -0.04 2.71 2.70 3hdgB1 ASP 19 HB3 -0.00 0.07 -0.04 -0.04 2.70 2.69 3hdgB1 ALA 20 H 0.05 0.04 -0.20 -0.55 8.40 7.74 3hdgB1 ALA 20 HA 0.17 0.10 0.43 -0.75 4.34 4.28 3hdgB1 ALA 20 HB3 0.07 0.01 0.05 -0.04 1.41 1.51 3hdgB1 ARG 21 H 0.09 0.56 -0.27 -0.55 8.46 8.29 3hdgB1 ARG 21 HA 0.10 0.02 0.37 -0.75 4.34 4.07 3hdgB1 ARG 21 HB2 0.07 0.12 -0.01 -0.04 1.90 2.04 3hdgB1 ARG 21 HB3 0.07 0.04 0.07 -0.04 1.80 1.94 3hdgB1 ARG 21 HG2 0.06 -0.02 -0.23 -0.04 1.67 1.44 3hdgB1 ARG 21 HG3 0.07 -0.07 -0.03 -0.04 1.67 1.60 3hdgB1 ARG 21 HD2 0.06 -0.09 -0.37 -0.04 3.22 2.78 3hdgB1 ARG 21 HD3 0.05 0.36 -0.13 -0.04 3.22 3.47 3hdgB1 GLU 22 H 0.10 0.52 -0.08 -0.55 8.60 8.60 3hdgB1 GLU 22 HA 0.06 0.06 0.40 -0.75 4.29 4.05 3hdgB1 GLU 22 HB2 0.10 0.05 0.08 -0.04 2.09 2.27 3hdgB1 GLU 22 HB3 0.06 -0.02 0.05 -0.04 1.99 2.05 3hdgB1 GLU 22 HG2 0.05 -0.05 0.01 -0.04 2.34 2.31 3hdgB1 GLU 22 HG3 0.07 0.54 0.18 -0.04 2.34 3.09 3hdgB1 TRP 23 H 0.29 0.39 -0.29 -0.55 7.97 7.82 3hdgB1 TRP 23 HA 0.01 0.03 0.43 -0.75 4.62 4.35 3hdgB1 TRP 23 HB2 0.01 0.04 0.10 -0.04 3.23 3.34 3hdgB1 TRP 23 HB3 0.01 0.05 0.16 -0.04 3.23 3.41 3hdgB1 TRP 23 HD1 0.01 -0.00 0.01 -0.04 7.22 7.20 3hdgB1 TRP 23 HE1 0.02 0.01 -0.02 -0.04 10.20 10.16 3hdgB1 TRP 23 HE3 0.02 0.05 -0.03 -0.04 7.59 7.59 3hdgB1 TRP 23 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.39 3hdgB1 TRP 23 HZ3 0.02 -0.07 -0.07 -0.04 7.13 6.97 3hdgB1 TRP 23 HH2 0.01 0.11 -0.11 -0.04 7.19 7.16 3hdgB1 LEU 24 H 0.25 0.55 -0.12 -0.55 8.37 8.51 3hdgB1 LEU 24 HA -0.42 -0.01 0.36 -0.75 4.35 3.52 3hdgB1 LEU 24 HB2 0.06 0.14 0.15 -0.04 1.64 1.96 3hdgB1 LEU 24 HB3 -0.02 -0.02 -0.04 -0.04 1.64 1.52 3hdgB1 LEU 24 HG 0.40 0.14 0.11 -0.04 1.64 2.25 3hdgB1 LEU 24 HD13 0.13 -0.04 -0.11 -0.04 0.93 0.87 3hdgB1 LEU 24 HD23 0.07 -0.02 -0.04 -0.04 0.89 0.85 3hdgB1 SER 25 H -0.00 0.51 -0.23 -0.55 8.46 8.19 3hdgB1 SER 25 HA -0.06 0.03 0.33 -0.75 4.49 4.04 3hdgB1 SER 25 HB2 -0.00 -0.01 0.02 -0.04 3.95 3.92 3hdgB1 SER 25 HB3 -0.00 0.04 0.13 -0.04 3.93 4.05 3hdgB1 THR 26 H -0.06 0.61 -0.11 -0.55 8.28 8.17 3hdgB1 THR 26 HA -0.06 0.03 0.38 -0.75 4.39 3.98 3hdgB1 THR 26 HB -0.09 0.04 0.17 -0.04 4.32 4.40 3hdgB1 THR 26 HG23 -0.03 -0.02 -0.10 -0.04 1.22 1.02 3hdgB1 ILE 27 H -0.35 0.59 -0.08 -0.55 8.25 7.86 3hdgB1 ILE 27 HA -0.14 0.01 0.36 -0.75 4.18 3.66 3hdgB1 ILE 27 HB -0.52 0.04 0.09 -0.04 1.89 1.46 3hdgB1 ILE 27 HG12 -1.11 0.45 0.10 -0.04 1.49 0.89 3hdgB1 ILE 27 HG13 -1.38 -0.10 -0.03 -0.04 1.21 -0.34 3hdgB1 ILE 27 HG23 -0.21 -0.02 -0.08 -0.04 0.93 0.58 3hdgB1 ILE 27 HD13 -0.20 -0.03 -0.04 -0.04 0.88 0.57 3hdgB1 ILE 28 H -0.16 0.56 -0.13 -0.55 8.25 7.98 3hdgB1 ILE 28 HA 0.08 0.01 0.42 -0.75 4.18 3.94 3hdgB1 ILE 28 HB -0.07 0.13 0.11 -0.04 1.89 2.02 3hdgB1 ILE 28 HG12 -0.07 -0.05 -0.02 -0.04 1.49 1.31 3hdgB1 ILE 28 HG13 -0.15 0.03 0.06 -0.04 1.21 1.11 3hdgB1 ILE 28 HG23 0.00 0.00 -0.20 -0.04 0.93 0.70 3hdgB1 ILE 28 HD13 -0.07 -0.03 -0.11 -0.04 0.88 0.63 3hdgB1 SER 29 H -0.05 0.66 -0.06 -0.55 8.46 8.46 3hdgB1 SER 29 HA -0.03 0.52 0.51 -0.75 4.49 4.73 3hdgB1 SER 29 HB2 -0.10 -0.04 0.14 -0.04 3.95 3.91 3hdgB1 SER 29 HB3 -0.10 -0.02 0.13 -0.04 3.93 3.91 3hdgB1 ASN 30 H -0.03 0.30 -0.63 -0.55 8.53 7.63 3hdgB1 ASN 30 HA -0.15 0.01 0.43 -0.75 4.76 4.29 3hdgB1 ASN 30 HB2 -0.07 0.23 0.15 -0.04 2.88 3.15 3hdgB1 ASN 30 HB3 -0.39 -0.04 -0.03 -0.04 2.79 2.29 3hdgB1 ASN 30 HD21 -0.08 -0.09 -0.01 -0.04 7.03 6.82 3hdgB1 ASN 30 HD22 -0.07 0.00 -0.01 -0.04 7.74 7.63 3hdgB1 HIS 31 H 0.07 0.34 -0.33 -0.55 8.41 7.95 3hdgB1 HIS 31 HA -0.23 0.15 0.90 -0.75 4.63 4.70 3hdgB1 HIS 31 HB2 -0.08 0.05 0.01 -0.04 3.26 3.20 3hdgB1 HIS 31 HB3 -0.44 -0.07 0.03 -0.04 3.20 2.68 3hdgB1 HIS 31 HD2 -0.11 -0.04 -0.02 -0.04 6.97 6.75 3hdgB1 HIS 31 HE1 -0.05 -0.05 -0.05 -0.04 7.75 7.55 3hdgB1 PHE 32 H 0.10 0.55 0.17 -0.55 8.34 8.60 3hdgB1 PHE 32 HA -0.05 0.16 0.91 -0.75 4.62 4.88 3hdgB1 PHE 32 HB2 -0.06 0.03 -0.01 -0.04 3.15 3.06 3hdgB1 PHE 32 HB3 -0.07 0.05 -0.08 -0.04 3.06 2.92 3hdgB1 PHE 32 HD2 -0.02 0.05 -0.02 -0.04 7.28 7.25 3hdgB1 PHE 32 HE2 -0.07 -0.03 -0.09 -0.04 7.38 7.14 3hdgB1 PHE 32 HZ -0.07 -0.07 -0.25 -0.04 7.32 6.88 3hdgB1 PRO 33 HA -0.11 0.14 0.56 -0.51 4.44 4.53 3hdgB1 PRO 33 HB2 -0.09 0.00 0.01 -0.04 2.28 2.16 3hdgB1 PRO 33 HB3 -0.08 0.03 0.08 -0.04 2.02 2.01 3hdgB1 PRO 33 HG2 -0.04 -0.10 0.15 -0.04 2.03 2.00 3hdgB1 PRO 33 HG3 -0.04 0.03 0.08 -0.04 2.03 2.06 3hdgB1 PRO 33 HD2 -0.00 0.10 0.25 -0.04 3.68 3.98 3hdgB1 PRO 33 HD3 -0.10 0.18 0.07 -0.04 3.65 3.76 3hdgB1 GLU 34 H -0.09 0.14 -0.04 -0.55 8.60 8.06 3hdgB1 GLU 34 HA -0.63 0.08 0.50 -0.75 4.29 3.48 3hdgB1 GLU 34 HB2 -0.08 0.20 0.13 -0.04 2.09 2.30 3hdgB1 GLU 34 HB3 -0.25 -0.01 0.06 -0.04 1.99 1.75 3hdgB1 GLU 34 HG2 -0.04 -0.08 0.00 -0.04 2.34 2.18 3hdgB1 GLU 34 HG3 0.05 0.06 -0.10 -0.04 2.34 2.31 3hdgB1 VAL 35 H -0.74 0.44 0.30 -0.55 8.24 7.69 3hdgB1 VAL 35 HA -0.36 0.26 1.07 -0.75 4.13 4.35 3hdgB1 VAL 35 HB -0.25 -0.00 0.08 -0.04 2.12 1.90 3hdgB1 VAL 35 HG13 -0.10 -0.03 -0.14 -0.04 0.97 0.66 3hdgB1 VAL 35 HG23 -0.10 -0.00 -0.44 -0.04 0.95 0.36 3hdgB1 TRP 36 H 0.05 0.74 0.42 -0.55 7.97 8.62 3hdgB1 TRP 36 HA -0.04 0.14 0.88 -0.75 4.62 4.85 3hdgB1 TRP 36 HB2 -0.01 0.01 0.02 -0.04 3.23 3.21 3hdgB1 TRP 36 HB3 -0.00 -0.05 0.03 -0.04 3.23 3.17 3hdgB1 TRP 36 HD1 -0.16 -0.05 0.02 -0.04 7.22 7.00 3hdgB1 TRP 36 HE1 -0.42 -0.02 -0.05 -0.04 10.20 9.66 3hdgB1 TRP 36 HE3 -0.05 0.05 -0.26 -0.04 7.59 7.28 3hdgB1 TRP 36 HZ2 -0.23 -0.01 -0.07 -0.04 7.44 7.09 3hdgB1 TRP 36 HZ3 -0.04 -0.04 -0.17 -0.04 7.13 6.84 3hdgB1 TRP 36 HH2 -0.06 0.05 -0.07 -0.04 7.19 7.06 3hdgB1 SER 37 H 0.19 0.24 0.20 -0.55 8.46 8.55 3hdgB1 SER 37 HA 0.12 0.28 1.03 -0.75 4.49 5.16 3hdgB1 SER 37 HB2 0.07 0.00 0.04 -0.04 3.95 4.02 3hdgB1 SER 37 HB3 0.05 0.03 -0.15 -0.04 3.93 3.83 3hdgB1 ALA 38 H 0.09 0.89 0.49 -0.55 8.40 9.32 3hdgB1 ALA 38 HA 0.07 0.14 0.85 -0.75 4.34 4.65 3hdgB1 ALA 38 HB3 0.07 -0.02 -0.10 -0.04 1.41 1.32 3hdgB1 GLY 39 H 0.04 0.11 0.14 -0.55 8.43 8.17 3hdgB1 GLY 39 HA2 0.04 0.44 0.61 -0.51 4.01 4.59 3hdgB1 GLY 39 HA3 0.03 0.02 0.31 -0.51 4.01 3.87 3hdgB1 ASP 40 H 0.03 0.15 -0.03 -0.55 8.40 8.01 3hdgB1 ASP 40 HA 0.02 0.19 0.36 -0.75 4.63 4.44 3hdgB1 ASP 40 HB2 0.01 0.30 0.22 -0.04 2.71 3.20 3hdgB1 ASP 40 HB3 0.02 0.16 -0.07 -0.04 2.70 2.76 3hdgB1 GLY 41 H 0.00 0.51 0.21 -0.55 8.43 8.61 3hdgB1 GLY 41 HA2 0.00 0.08 0.24 -0.51 4.01 3.82 3hdgB1 GLY 41 HA3 -0.00 0.29 0.21 -0.51 4.01 4.00 3hdgB1 GLU 42 H 0.01 0.05 -0.27 -0.55 8.60 7.84 3hdgB1 GLU 42 HA 0.00 0.20 0.50 -0.75 4.29 4.25 3hdgB1 GLU 42 HB2 0.01 -0.09 0.05 -0.04 2.09 2.01 3hdgB1 GLU 42 HB3 0.01 0.07 -0.08 -0.04 1.99 1.95 3hdgB1 GLU 42 HG2 0.00 0.08 -0.07 -0.04 2.34 2.32 3hdgB1 GLU 42 HG3 0.00 -0.06 -0.11 -0.04 2.34 2.13 3hdgB1 GLU 43 H 0.02 0.06 -0.07 -0.55 8.60 8.06 3hdgB1 GLU 43 HA 0.02 0.11 0.40 -0.75 4.29 4.07 3hdgB1 GLU 43 HB2 0.03 -0.09 0.15 -0.04 2.09 2.14 3hdgB1 GLU 43 HB3 0.04 0.09 0.05 -0.04 1.99 2.13 3hdgB1 GLU 43 HG2 0.02 0.10 0.05 -0.04 2.34 2.47 3hdgB1 GLU 43 HG3 0.02 -0.05 0.05 -0.04 2.34 2.32 3hdgB1 GLY 44 H 0.03 0.41 -0.28 -0.55 8.43 8.04 3hdgB1 GLY 44 HA2 0.07 0.02 0.21 -0.51 4.01 3.79 3hdgB1 GLY 44 HA3 0.04 0.10 0.12 -0.51 4.01 3.77 3hdgB1 GLU 45 H 0.02 0.40 -0.34 -0.55 8.60 8.13 3hdgB1 GLU 45 HA 0.04 0.07 0.39 -0.75 4.29 4.04 3hdgB1 GLU 45 HB2 -0.01 0.05 0.04 -0.04 2.09 2.13 3hdgB1 GLU 45 HB3 0.01 0.04 0.15 -0.04 1.99 2.14 3hdgB1 GLU 45 HG2 0.01 -0.02 -0.27 -0.04 2.34 2.03 3hdgB1 GLU 45 HG3 0.00 0.02 -0.06 -0.04 2.34 2.26 3hdgB1 ARG 46 H 0.02 0.44 -0.22 -0.55 8.46 8.14 3hdgB1 ARG 46 HA -0.01 0.05 0.42 -0.75 4.34 4.05 3hdgB1 ARG 46 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.92 3hdgB1 ARG 46 HB3 -0.01 0.04 0.16 -0.04 1.80 1.96 3hdgB1 ARG 46 HG2 -0.06 0.01 -0.21 -0.04 1.67 1.37 3hdgB1 ARG 46 HG3 -0.04 0.00 0.01 -0.04 1.67 1.60 3hdgB1 ARG 46 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 3hdgB1 ARG 46 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.10 3hdgB1 LEU 47 H 0.02 0.71 -0.02 -0.55 8.37 8.53 3hdgB1 LEU 47 HA -0.12 0.00 0.35 -0.75 4.35 3.83 3hdgB1 LEU 47 HB2 0.07 0.07 0.01 -0.04 1.64 1.75 3hdgB1 LEU 47 HB3 0.06 -0.01 -0.12 -0.04 1.64 1.54 3hdgB1 LEU 47 HG 0.04 0.01 -0.02 -0.04 1.64 1.63 3hdgB1 LEU 47 HD13 0.14 -0.03 -0.21 -0.04 0.93 0.79 3hdgB1 LEU 47 HD23 0.05 -0.00 -0.03 -0.04 0.89 0.86 3hdgB1 PHE 48 H 0.13 0.43 -0.43 -0.55 8.34 7.92 3hdgB1 PHE 48 HA -0.06 0.02 0.31 -0.75 4.62 4.13 3hdgB1 PHE 48 HB2 -0.02 0.03 0.04 -0.04 3.15 3.16 3hdgB1 PHE 48 HB3 -0.05 0.09 0.09 -0.04 3.06 3.16 3hdgB1 PHE 48 HD2 -0.03 -0.02 -0.17 -0.04 7.28 7.02 3hdgB1 PHE 48 HE2 -0.04 0.05 -0.12 -0.04 7.38 7.23 3hdgB1 PHE 48 HZ -0.05 -0.00 -0.11 -0.04 7.32 7.12 3hdgB1 GLY 49 H 0.07 0.47 -0.10 -0.55 8.43 8.32 3hdgB1 GLY 49 HA2 -0.09 0.04 0.43 -0.51 4.01 3.88 3hdgB1 GLY 49 HA3 -0.04 -0.00 0.31 -0.51 4.01 3.77 3hdgB1 LEU 50 H -0.25 0.48 -0.27 -0.55 8.37 7.78 3hdgB1 LEU 50 HA -0.33 0.01 0.43 -0.75 4.35 3.71 3hdgB1 LEU 50 HB2 -0.60 0.06 0.12 -0.04 1.64 1.18 3hdgB1 LEU 50 HB3 -1.02 -0.05 -0.06 -0.04 1.64 0.46 3hdgB1 LEU 50 HG -0.20 0.08 -0.02 -0.04 1.64 1.45 3hdgB1 LEU 50 HD13 -0.18 -0.04 -0.10 -0.04 0.93 0.56 3hdgB1 LEU 50 HD23 -0.21 -0.02 -0.01 -0.04 0.89 0.62 3hdgB1 HIS 51 H -0.51 0.48 -0.13 -0.55 8.41 7.71 3hdgB1 HIS 51 HA -0.41 0.19 0.92 -0.75 4.63 4.58 3hdgB1 HIS 51 HB2 -1.14 0.02 -0.10 -0.04 3.26 2.00 3hdgB1 HIS 51 HB3 -1.48 -0.05 0.01 -0.04 3.20 1.64 3hdgB1 HIS 51 HD2 -0.91 0.00 -0.04 -0.04 6.97 5.98 3hdgB1 HIS 51 HE1 -0.18 -0.04 -0.07 -0.04 7.75 7.41 3hdgB1 ALA 52 H -0.48 0.44 -0.07 -0.55 8.40 7.74 3hdgB1 ALA 52 HA -0.96 0.07 0.35 -0.75 4.34 3.05 3hdgB1 ALA 52 HB3 -0.25 -0.01 -0.01 -0.04 1.41 1.10 3hdgB1 PRO 53 HA 0.10 0.04 0.43 -0.51 4.44 4.50 3hdgB1 PRO 53 HB2 0.17 0.11 -0.16 -0.04 2.28 2.36 3hdgB1 PRO 53 HB3 0.26 -0.04 -0.29 -0.04 2.02 1.91 3hdgB1 PRO 53 HG2 0.26 0.03 -0.15 -0.04 2.03 2.12 3hdgB1 PRO 53 HG3 0.18 -0.07 -0.14 -0.04 2.03 1.96 3hdgB1 PRO 53 HD2 -1.14 0.10 0.13 -0.04 3.68 2.73 3hdgB1 PRO 53 HD3 -0.32 0.06 -0.20 -0.04 3.65 3.14 3hdgB1 ASP 54 H 0.08 0.32 0.38 -0.55 8.40 8.63 3hdgB1 ASP 54 HA 0.00 0.14 0.65 -0.75 4.63 4.67 3hdgB1 ASP 54 HB2 0.04 -0.03 0.18 -0.04 2.71 2.86 3hdgB1 ASP 54 HB3 0.05 -0.01 0.10 -0.04 2.70 2.80 3hdgB1 VAL 55 H 0.05 0.51 0.29 -0.55 8.24 8.53 3hdgB1 VAL 55 HA -0.06 0.35 1.10 -0.75 4.13 4.77 3hdgB1 VAL 55 HB -0.03 -0.07 0.03 -0.04 2.12 2.01 3hdgB1 VAL 55 HG13 -0.04 -0.02 -0.20 -0.04 0.97 0.67 3hdgB1 VAL 55 HG23 -0.12 0.00 -0.15 -0.04 0.95 0.64 3hdgB1 ILE 56 H 0.00 0.61 0.29 -0.55 8.25 8.60 3hdgB1 ILE 56 HA 0.08 0.22 1.05 -0.75 4.18 4.78 3hdgB1 ILE 56 HB 0.01 0.01 0.13 -0.04 1.89 2.00 3hdgB1 ILE 56 HG12 0.19 -0.02 -0.14 -0.04 1.49 1.48 3hdgB1 ILE 56 HG13 0.14 0.03 -0.40 -0.04 1.21 0.94 3hdgB1 ILE 56 HG23 0.02 -0.03 -0.24 -0.04 0.93 0.64 3hdgB1 ILE 56 HD13 -0.21 0.01 -0.13 -0.04 0.88 0.50 3hdgB1 ILE 57 H 0.05 0.83 0.34 -0.55 8.25 8.93 3hdgB1 ILE 57 HA 0.03 0.25 0.98 -0.75 4.18 4.69 3hdgB1 ILE 57 HB 0.04 -0.07 0.20 -0.04 1.89 2.01 3hdgB1 ILE 57 HG12 0.04 0.02 -0.16 -0.04 1.49 1.35 3hdgB1 ILE 57 HG13 0.03 0.02 -0.25 -0.04 1.21 0.97 3hdgB1 ILE 57 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 3hdgB1 ILE 57 HD13 -0.01 -0.00 -0.11 -0.04 0.88 0.71 3hdgB1 THR 58 H 0.02 0.63 0.31 -0.55 8.28 8.69 3hdgB1 THR 58 HA 0.03 0.26 1.26 -0.75 4.39 5.19 3hdgB1 THR 58 HB 0.01 -0.03 -0.16 -0.04 4.32 4.11 3hdgB1 THR 58 HG23 -0.01 0.03 -0.05 -0.04 1.22 1.15 3hdgB1 ASP 59 H 0.02 0.48 0.34 -0.55 8.40 8.69 3hdgB1 ASP 59 HA 0.02 0.14 0.64 -0.75 4.63 4.68 3hdgB1 ASP 59 HB2 0.02 0.09 0.21 -0.04 2.71 2.99 3hdgB1 ASP 59 HB3 -0.00 -0.01 -0.12 -0.04 2.70 2.53 3hdgB1 ILE 60 H -0.03 0.15 0.22 -0.55 8.25 8.04 3hdgB1 ILE 60 HA -0.06 0.14 0.94 -0.75 4.18 4.45 3hdgB1 ILE 60 HB -0.15 0.00 0.18 -0.04 1.89 1.88 3hdgB1 ILE 60 HG12 0.01 0.04 -0.10 -0.04 1.49 1.39 3hdgB1 ILE 60 HG13 0.02 0.11 -0.13 -0.04 1.21 1.16 3hdgB1 ILE 60 HG23 -0.40 -0.02 -0.09 -0.04 0.93 0.38 3hdgB1 ILE 60 HD13 0.11 0.00 -0.10 -0.04 0.88 0.86 3hdgB1 ARG 61 H -0.12 0.17 0.12 -0.55 8.46 8.08 3hdgB1 ARG 61 HA -0.11 0.16 0.53 -0.75 4.34 4.17 3hdgB1 ARG 61 HB2 -0.07 0.02 0.15 -0.04 1.90 1.96 3hdgB1 ARG 61 HB3 -0.04 0.04 0.09 -0.04 1.80 1.85 3hdgB1 ARG 61 HG2 -0.20 0.01 -0.02 -0.04 1.67 1.41 3hdgB1 ARG 61 HG3 -0.33 0.00 0.01 -0.04 1.67 1.30 3hdgB1 ARG 61 HD2 0.08 0.03 0.01 -0.04 3.22 3.29 3hdgB1 ARG 61 HD3 0.00 0.03 0.03 -0.04 3.22 3.24 3hdgB1 PRO 63 HA 0.01 -0.04 0.22 -0.51 4.44 4.11 3hdgB1 PRO 63 HB2 0.01 -0.01 0.02 -0.04 2.28 2.26 3hdgB1 PRO 63 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 3hdgB1 PRO 63 HG2 0.01 -0.05 0.09 -0.04 2.03 2.04 3hdgB1 PRO 63 HG3 0.01 0.05 0.11 -0.04 2.03 2.16 3hdgB1 PRO 63 HD2 0.01 0.04 0.28 -0.04 3.68 3.96 3hdgB1 PRO 63 HD3 0.01 0.02 0.29 -0.04 3.65 3.93 3hdgB1 LYS 64 H 0.01 0.16 0.06 -0.55 8.42 8.10 3hdgB1 LYS 64 HA 0.01 0.06 0.42 -0.75 4.32 4.05 3hdgB1 LYS 64 HB2 0.01 0.07 0.01 -0.04 1.87 1.92 3hdgB1 LYS 64 HB3 0.01 0.02 0.01 -0.04 1.79 1.78 3hdgB1 LYS 64 HG2 0.01 0.05 0.02 -0.04 1.46 1.50 3hdgB1 LYS 64 HG3 0.01 -0.04 -0.17 -0.04 1.46 1.21 3hdgB1 LYS 64 HD2 0.01 -0.06 -0.07 -0.04 1.69 1.53 3hdgB1 LYS 64 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 3hdgB1 LYS 64 HE2 0.01 0.03 -0.01 -0.04 2.99 2.97 3hdgB1 LYS 64 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 3hdgB1 LEU 65 H 0.00 0.74 0.23 -0.55 8.37 8.79 3hdgB1 LEU 65 HA 0.00 0.09 0.67 -0.75 4.35 4.35 3hdgB1 LEU 65 HB2 -0.00 0.10 -0.21 -0.04 1.64 1.48 3hdgB1 LEU 65 HB3 -0.00 -0.27 -0.04 -0.04 1.64 1.29 3hdgB1 LEU 65 HG -0.01 0.24 -0.26 -0.04 1.64 1.57 3hdgB1 LEU 65 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.91 3hdgB1 LEU 65 HD23 -0.01 0.02 -0.27 -0.04 0.89 0.59 3hdgB1 GLY 66 H -0.00 0.11 0.10 -0.55 8.43 8.08 3hdgB1 GLY 66 HA2 -0.03 0.12 0.49 -0.51 4.01 4.08 3hdgB1 GLY 66 HA3 -0.02 -0.01 0.39 -0.51 4.01 3.85 3hdgB1 GLY 67 H -0.04 0.54 0.29 -0.55 8.43 8.68 3hdgB1 GLY 67 HA2 -0.02 0.04 0.38 -0.51 4.01 3.90 3hdgB1 GLY 67 HA3 -0.02 0.37 0.46 -0.51 4.01 4.30 3hdgB1 LEU 68 H -0.02 -0.05 -0.16 -0.55 8.37 7.59 3hdgB1 LEU 68 HA -0.01 0.22 0.52 -0.75 4.35 4.32 3hdgB1 LEU 68 HB2 0.03 -0.09 -0.00 -0.04 1.64 1.54 3hdgB1 LEU 68 HB3 0.03 0.06 -0.06 -0.04 1.64 1.64 3hdgB1 LEU 68 HG -0.01 -0.11 0.02 -0.04 1.64 1.51 3hdgB1 LEU 68 HD13 0.15 -0.01 -0.02 -0.04 0.93 1.02 3hdgB1 LEU 68 HD23 0.04 0.04 -0.14 -0.04 0.89 0.79 3hdgB1 GLU 69 H -0.01 -0.03 -0.23 -0.55 8.60 7.79 3hdgB1 GLU 69 HA -0.01 0.08 0.27 -0.75 4.29 3.88 3hdgB1 GLU 69 HB2 -0.01 0.06 0.07 -0.04 2.09 2.17 3hdgB1 GLU 69 HB3 -0.01 0.03 0.08 -0.04 1.99 2.06 3hdgB1 GLU 69 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 3hdgB1 GLU 69 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 3hdgB1 LEU 71 HA -0.14 -0.06 0.29 -0.75 4.35 3.69 3hdgB1 LEU 71 HB2 -0.05 0.01 0.11 -0.04 1.64 1.67 3hdgB1 LEU 71 HB3 -0.08 0.02 -0.09 -0.04 1.64 1.45 3hdgB1 LEU 71 HG -0.06 0.24 0.13 -0.04 1.64 1.91 3hdgB1 LEU 71 HD13 -0.04 -0.04 -0.10 -0.04 0.93 0.71 3hdgB1 LEU 71 HD23 -0.10 -0.01 -0.05 -0.04 0.89 0.69 3hdgB1 ASP 72 H -0.05 0.64 -0.62 -0.55 8.40 7.82 3hdgB1 ASP 72 HA -0.05 0.04 0.36 -0.75 4.63 4.23 3hdgB1 ASP 72 HB2 -0.02 0.02 0.06 -0.04 2.71 2.72 3hdgB1 ASP 72 HB3 -0.03 0.04 0.10 -0.04 2.70 2.78 3hdgB1 ARG 73 H -0.05 0.55 0.18 -0.55 8.46 8.58 3hdgB1 ARG 73 HA -0.04 0.05 0.40 -0.75 4.34 4.00 3hdgB1 ARG 73 HB2 -0.05 0.01 -0.03 -0.04 1.90 1.79 3hdgB1 ARG 73 HB3 -0.03 -0.01 -0.07 -0.04 1.80 1.64 3hdgB1 ARG 73 HG2 -0.02 -0.03 0.02 -0.04 1.67 1.60 3hdgB1 ARG 73 HG3 -0.03 0.14 0.07 -0.04 1.67 1.81 3hdgB1 ARG 73 HD2 -0.02 -0.00 -0.07 -0.04 3.22 3.08 3hdgB1 ARG 73 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.12 3hdgB1 ILE 74 H -0.13 0.11 -0.38 -0.55 8.25 7.31 3hdgB1 ILE 74 HA -0.15 0.04 0.37 -0.75 4.18 3.69 3hdgB1 ILE 74 HB -0.31 0.13 0.11 -0.04 1.89 1.78 3hdgB1 ILE 74 HG12 -0.32 -0.02 -0.07 -0.04 1.49 1.04 3hdgB1 ILE 74 HG13 -0.21 -0.05 -0.07 -0.04 1.21 0.83 3hdgB1 ILE 74 HG23 -0.87 0.01 -0.19 -0.04 0.93 -0.17 3hdgB1 ILE 74 HD13 -0.66 -0.00 -0.09 -0.04 0.88 0.08 3hdgB1 LYS 75 H -0.12 0.93 0.08 -0.55 8.42 8.76 3hdgB1 LYS 75 HA -0.08 0.26 0.35 -0.75 4.32 4.10 3hdgB1 LYS 75 HB2 -0.06 -0.04 0.06 -0.04 1.87 1.79 3hdgB1 LYS 75 HB3 -0.05 -0.04 0.08 -0.04 1.79 1.74 3hdgB1 LYS 75 HG2 -0.11 0.01 0.00 -0.04 1.46 1.32 3hdgB1 LYS 75 HG3 -0.07 0.05 -0.01 -0.04 1.46 1.39 3hdgB1 LYS 75 HD2 -0.06 -0.00 0.09 -0.04 1.69 1.68 3hdgB1 LYS 75 HD3 -0.08 0.15 0.03 -0.04 1.68 1.73 3hdgB1 LYS 75 HE2 -0.05 0.02 -0.03 -0.04 2.99 2.90 3hdgB1 LYS 75 HE3 -0.10 -0.12 -0.09 -0.04 2.99 2.64 3hdgB1 ALA 76 H -0.06 0.39 -0.70 -0.55 8.40 7.49 3hdgB1 ALA 76 HA -0.03 0.02 0.63 -0.75 4.34 4.21 3hdgB1 ALA 76 HB3 -0.03 -0.04 0.16 -0.04 1.41 1.46 3hdgB1 GLY 77 H -0.02 0.12 -0.59 -0.55 8.43 7.39 3hdgB1 GLY 77 HA2 -0.01 0.02 0.56 -0.51 4.01 4.07 3hdgB1 GLY 77 HA3 -0.00 0.06 0.33 -0.51 4.01 3.89 3hdgB1 GLY 78 H -0.01 0.20 0.06 -0.55 8.43 8.13 3hdgB1 GLY 78 HA2 -0.01 -0.01 0.40 -0.51 4.01 3.88 3hdgB1 GLY 78 HA3 0.00 0.10 0.72 -0.51 4.01 4.32 3hdgB1 ALA 79 H 0.03 0.16 -0.37 -0.55 8.40 7.68 3hdgB1 ALA 79 HA 0.04 -0.02 0.31 -0.75 4.34 3.91 3hdgB1 ALA 79 HB3 0.19 0.02 -0.03 -0.04 1.41 1.54 3hdgB1 LYS 80 H 0.00 0.08 0.02 -0.55 8.42 7.97 3hdgB1 LYS 80 HA -0.04 0.20 0.82 -0.75 4.32 4.55 3hdgB1 LYS 80 HB2 -0.07 -0.07 0.20 -0.04 1.87 1.89 3hdgB1 LYS 80 HB3 -0.04 0.00 0.15 -0.04 1.79 1.86 3hdgB1 LYS 80 HG2 -0.02 0.09 -0.08 -0.04 1.46 1.41 3hdgB1 LYS 80 HG3 -0.02 0.12 -0.24 -0.04 1.46 1.28 3hdgB1 LYS 80 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.63 3hdgB1 LYS 80 HD3 -0.02 -0.07 0.02 -0.04 1.68 1.57 3hdgB1 LYS 80 HE2 -0.01 -0.09 0.02 -0.04 2.99 2.88 3hdgB1 LYS 80 HE3 -0.01 0.01 0.04 -0.04 2.99 2.99 3hdgB1 PRO 81 HA -0.18 0.12 0.58 -0.51 4.44 4.45 3hdgB1 PRO 81 HB2 0.05 0.07 -0.13 -0.04 2.28 2.22 3hdgB1 PRO 81 HB3 0.22 0.10 -0.03 -0.04 2.02 2.28 3hdgB1 PRO 81 HG2 -0.07 -0.01 -0.19 -0.04 2.03 1.72 3hdgB1 PRO 81 HG3 -0.18 -0.04 -0.14 -0.04 2.03 1.64 3hdgB1 PRO 81 HD2 -0.08 0.18 -0.14 -0.04 3.68 3.60 3hdgB1 PRO 81 HD3 0.05 0.02 -0.22 -0.04 3.65 3.45 3hdgB1 TYR 82 H -0.25 0.66 0.42 -0.55 8.29 8.57 3hdgB1 TYR 82 HA -0.61 0.10 0.67 -0.75 4.56 3.96 3hdgB1 TYR 82 HB2 -0.81 0.01 0.18 -0.04 3.06 2.39 3hdgB1 TYR 82 HB3 -1.41 -0.09 0.04 -0.04 2.98 1.47 3hdgB1 TYR 82 HD2 -0.75 -0.02 0.04 -0.04 7.15 6.38 3hdgB1 TYR 82 HE2 -0.13 0.01 -0.00 -0.04 6.85 6.69 3hdgB1 VAL 83 H 0.43 0.16 0.23 -0.55 8.24 8.51 3hdgB1 VAL 83 HA 0.02 0.26 1.20 -0.75 4.13 4.86 3hdgB1 VAL 83 HB 0.05 -0.14 0.14 -0.04 2.12 2.12 3hdgB1 VAL 83 HG13 -0.04 -0.01 -0.19 -0.04 0.97 0.69 3hdgB1 VAL 83 HG23 0.02 0.08 -0.30 -0.04 0.95 0.71 3hdgB1 ILE 84 H 0.03 0.86 0.41 -0.55 8.25 9.00 3hdgB1 ILE 84 HA 0.02 0.12 0.94 -0.75 4.18 4.51 3hdgB1 ILE 84 HB 0.06 -0.02 0.13 -0.04 1.89 2.02 3hdgB1 ILE 84 HG12 0.23 0.02 -0.14 -0.04 1.49 1.56 3hdgB1 ILE 84 HG13 0.23 0.00 -0.24 -0.04 1.21 1.16 3hdgB1 ILE 84 HG23 0.05 -0.02 -0.23 -0.04 0.93 0.69 3hdgB1 ILE 84 HD13 0.18 -0.00 -0.13 -0.04 0.88 0.89 3hdgB1 VAL 85 H -0.14 0.56 0.25 -0.55 8.24 8.36 3hdgB1 VAL 85 HA -0.02 0.27 1.04 -0.75 4.13 4.67 3hdgB1 VAL 85 HB -0.42 0.04 0.18 -0.04 2.12 1.88 3hdgB1 VAL 85 HG13 0.15 -0.02 -0.28 -0.04 0.97 0.78 3hdgB1 VAL 85 HG23 -0.16 0.02 -0.15 -0.04 0.95 0.61 3hdgB1 ILE 86 H 0.04 0.74 0.20 -0.55 8.25 8.67 3hdgB1 ILE 86 HA 0.08 0.17 0.65 -0.75 4.18 4.32 3hdgB1 ILE 86 HB 0.05 -0.06 0.09 -0.04 1.89 1.93 3hdgB1 ILE 86 HG12 0.07 0.02 -0.14 -0.04 1.49 1.40 3hdgB1 ILE 86 HG13 0.05 0.07 -0.24 -0.04 1.21 1.05 3hdgB1 ILE 86 HG23 0.06 -0.02 -0.09 -0.04 0.93 0.85 3hdgB1 ILE 86 HD13 0.07 -0.01 -0.15 -0.04 0.88 0.75 3hdgB1 SER 87 H 0.12 0.55 0.11 -0.55 8.46 8.68 3hdgB1 SER 87 HA 0.09 0.18 0.77 -0.75 4.49 4.77 3hdgB1 SER 87 HB2 0.11 0.02 0.05 -0.04 3.95 4.09 3hdgB1 SER 87 HB3 0.24 0.02 -0.11 -0.04 3.93 4.03 3hdgB1 SER 90 HA 0.06 -0.01 0.16 -0.75 4.49 3.95 3hdgB1 SER 90 HB2 0.06 0.00 0.11 -0.04 3.95 4.09 3hdgB1 SER 90 HB3 0.10 -0.04 0.04 -0.04 3.93 3.99 3hdgB1 GLU 91 H 0.24 0.21 0.12 -0.55 8.60 8.62 3hdgB1 GLU 91 HA -0.01 0.28 0.88 -0.75 4.29 4.69 3hdgB1 GLU 91 HB2 -0.43 -0.10 -0.00 -0.04 2.09 1.52 3hdgB1 GLU 91 HB3 -0.19 0.07 0.08 -0.04 1.99 1.91 3hdgB1 GLU 91 HG2 -0.02 0.09 -0.11 -0.04 2.34 2.26 3hdgB1 GLU 91 HG3 0.03 -0.02 -0.13 -0.04 2.34 2.18 3hdgB1 LYS 93 HA -0.06 0.00 0.33 -0.75 4.32 3.85 3hdgB1 TYR 94 H -0.22 0.32 -0.25 -0.55 8.29 7.59 3hdgB1 TYR 94 HA 0.05 0.02 0.44 -0.75 4.56 4.32 3hdgB1 TYR 94 HB2 0.08 0.18 0.23 -0.04 3.06 3.52 3hdgB1 TYR 94 HB3 0.09 -0.02 0.02 -0.04 2.98 3.04 3hdgB1 TYR 94 HD2 0.04 0.02 0.03 -0.04 7.15 7.20 3hdgB1 TYR 94 HE2 0.02 0.01 -0.02 -0.04 6.85 6.82 3hdgB1 PHE 95 H 0.28 0.33 0.05 -0.55 8.34 8.45 3hdgB1 PHE 95 HA 0.06 0.08 0.36 -0.75 4.62 4.37 3hdgB1 PHE 95 HB2 -0.13 0.03 0.03 -0.04 3.15 3.05 3hdgB1 PHE 95 HB3 -0.04 -0.01 -0.02 -0.04 3.06 2.94 3hdgB1 PHE 95 HD2 -0.33 -0.02 -0.09 -0.04 7.28 6.80 3hdgB1 PHE 95 HE2 -0.12 0.03 -0.09 -0.04 7.38 7.15 3hdgB1 PHE 95 HZ -0.05 0.03 -0.08 -0.04 7.32 7.18 3hdgB1 ILE 96 H -0.02 0.13 -0.28 -0.55 8.25 7.53 3hdgB1 ILE 96 HA -0.67 0.07 0.35 -0.75 4.18 3.17 3hdgB1 ILE 96 HB -0.08 0.10 0.10 -0.04 1.89 1.97 3hdgB1 ILE 96 HG12 -0.12 0.02 0.00 -0.04 1.49 1.35 3hdgB1 ILE 96 HG13 0.05 -0.05 -0.00 -0.04 1.21 1.16 3hdgB1 ILE 96 HG23 -0.11 0.00 -0.09 -0.04 0.93 0.69 3hdgB1 ILE 96 HD13 -0.00 0.01 0.01 -0.04 0.88 0.86 3hdgB1 LYS 97 H -0.02 0.56 -0.12 -0.55 8.42 8.28 3hdgB1 LYS 97 HA -0.04 0.01 0.44 -0.75 4.32 3.98 3hdgB1 LYS 97 HB2 0.03 0.06 0.12 -0.04 1.87 2.04 3hdgB1 LYS 97 HB3 0.08 0.06 0.05 -0.04 1.79 1.94 3hdgB1 LYS 97 HG2 0.04 -0.06 -0.05 -0.04 1.46 1.36 3hdgB1 LYS 97 HG3 0.01 0.01 -0.04 -0.04 1.46 1.41 3hdgB1 LYS 97 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 3hdgB1 LYS 97 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 3hdgB1 LYS 97 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 3hdgB1 LYS 97 HE3 -0.00 0.04 -0.04 -0.04 2.99 2.95 3hdgB1 ALA 98 H 0.06 0.50 -0.28 -0.55 8.40 8.13 3hdgB1 ALA 98 HA 0.06 -0.00 0.37 -0.75 4.34 4.02 3hdgB1 ALA 98 HB3 0.33 0.03 0.08 -0.04 1.41 1.81 3hdgB1 ILE 99 H -0.13 0.37 -0.41 -0.55 8.25 7.52 3hdgB1 ILE 99 HA 0.01 0.09 0.54 -0.75 4.18 4.07 3hdgB1 ILE 99 HB -0.25 0.14 0.17 -0.04 1.89 1.92 3hdgB1 ILE 99 HG12 -0.79 0.22 -0.02 -0.04 1.49 0.86 3hdgB1 ILE 99 HG13 -0.60 -0.09 -0.04 -0.04 1.21 0.43 3hdgB1 ILE 99 HG23 -0.06 -0.01 -0.11 -0.04 0.93 0.70 3hdgB1 ILE 99 HD13 0.27 -0.01 -0.11 -0.04 0.88 0.99 3hdgB1 GLU 100 H -0.08 0.35 0.05 -0.55 8.60 8.37 3hdgB1 GLU 100 HA -0.05 0.01 0.39 -0.75 4.29 3.88 3hdgB1 GLU 100 HB2 -0.04 0.07 0.18 -0.04 2.09 2.26 3hdgB1 GLU 100 HB3 -0.03 -0.01 -0.00 -0.04 1.99 1.90 3hdgB1 GLU 100 HG2 -0.05 -0.02 0.04 -0.04 2.34 2.27 3hdgB1 GLU 100 HG3 -0.07 0.07 0.06 -0.04 2.34 2.36 3hdgB1 LEU 101 H -0.03 0.48 -0.24 -0.55 8.37 8.03 3hdgB1 LEU 101 HA -0.04 0.01 0.31 -0.75 4.35 3.87 3hdgB1 LEU 101 HB2 -0.03 0.03 0.03 -0.04 1.64 1.64 3hdgB1 LEU 101 HB3 -0.05 -0.00 -0.09 -0.04 1.64 1.46 3hdgB1 LEU 101 HG -0.02 0.08 0.02 -0.04 1.64 1.69 3hdgB1 LEU 101 HD13 -0.01 -0.04 -0.07 -0.04 0.93 0.78 3hdgB1 LEU 101 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.72 3hdgB1 GLY 102 H -0.06 0.17 -0.44 -0.55 8.43 7.56 3hdgB1 GLY 102 HA2 -0.11 0.04 0.26 -0.51 4.01 3.69 3hdgB1 GLY 102 HA3 -0.13 0.16 0.80 -0.51 4.01 4.33 3hdgB1 VAL 103 H -0.08 0.45 0.18 -0.55 8.24 8.24 3hdgB1 VAL 103 HA -0.16 0.00 0.41 -0.75 4.13 3.63 3hdgB1 VAL 103 HB -0.10 0.06 0.01 -0.04 2.12 2.04 3hdgB1 VAL 103 HG13 -0.71 -0.04 -0.26 -0.04 0.97 -0.08 3hdgB1 VAL 103 HG23 -0.11 -0.03 -0.03 -0.04 0.95 0.74 3hdgB1 HIS 104 H 0.01 0.21 0.35 -0.55 8.41 8.44 3hdgB1 HIS 104 HA 0.07 0.17 0.73 -0.75 4.63 4.85 3hdgB1 HIS 104 HB2 0.13 0.03 0.26 -0.04 3.26 3.64 3hdgB1 HIS 104 HB3 0.20 -0.05 0.07 -0.04 3.20 3.38 3hdgB1 HIS 104 HD2 0.17 -0.06 0.04 -0.04 6.97 7.07 3hdgB1 HIS 104 HE1 -0.07 0.23 0.04 -0.04 7.75 7.91 3hdgB1 LEU 105 H -0.00 0.47 0.36 -0.55 8.37 8.65 3hdgB1 LEU 105 HA 0.10 0.19 0.87 -0.75 4.35 4.75 3hdgB1 LEU 105 HB2 0.16 0.03 -0.17 -0.04 1.64 1.63 3hdgB1 LEU 105 HB3 0.08 -0.10 0.01 -0.04 1.64 1.59 3hdgB1 LEU 105 HG 0.02 0.00 -0.07 -0.04 1.64 1.55 3hdgB1 LEU 105 HD13 0.07 -0.06 -0.20 -0.04 0.93 0.70 3hdgB1 LEU 105 HD23 0.07 0.01 0.06 -0.04 0.89 0.99 3hdgB1 PHE 106 H 0.21 0.28 0.13 -0.55 8.34 8.40 3hdgB1 PHE 106 HA 0.08 0.15 0.94 -0.75 4.62 5.03 3hdgB1 PHE 106 HB2 0.05 0.01 0.11 -0.04 3.15 3.28 3hdgB1 PHE 106 HB3 0.05 -0.04 -0.05 -0.04 3.06 2.98 3hdgB1 PHE 106 HD2 0.11 -0.01 -0.13 -0.04 7.28 7.20 3hdgB1 PHE 106 HE2 0.18 0.03 -0.16 -0.04 7.38 7.40 3hdgB1 PHE 106 HZ 0.17 0.03 -0.16 -0.04 7.32 7.32 3hdgB1 LEU 107 H 0.12 0.78 0.25 -0.55 8.37 8.98 3hdgB1 LEU 107 HA 0.09 0.24 0.95 -0.75 4.35 4.88 3hdgB1 LEU 107 HB2 0.07 -0.01 -0.07 -0.04 1.64 1.59 3hdgB1 LEU 107 HB3 0.08 -0.09 -0.02 -0.04 1.64 1.57 3hdgB1 LEU 107 HG 0.07 0.02 -0.01 -0.04 1.64 1.67 3hdgB1 LEU 107 HD13 0.05 0.03 -0.11 -0.04 0.93 0.86 3hdgB1 LEU 107 HD23 0.06 -0.01 -0.12 -0.04 0.89 0.77 3hdgB1 PRO 108 HA 0.07 -0.12 0.57 -0.51 4.44 4.44 3hdgB1 PRO 108 HB2 0.03 0.15 -0.05 -0.04 2.28 2.36 3hdgB1 PRO 108 HB3 0.04 0.01 0.05 -0.04 2.02 2.08 3hdgB1 PRO 108 HG2 0.04 0.04 0.05 -0.04 2.03 2.12 3hdgB1 PRO 108 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 3hdgB1 PRO 108 HD2 0.06 0.07 0.25 -0.04 3.68 4.02 3hdgB1 PRO 108 HD3 0.07 0.24 0.14 -0.04 3.65 4.06 3hdgB1 LYS 109 H 0.04 0.05 0.16 -0.55 8.42 8.11 3hdgB1 LYS 109 HA 0.04 -0.02 0.35 -0.75 4.32 3.93 3hdgB1 LYS 109 HB2 0.02 0.07 0.07 -0.04 1.87 1.98 3hdgB1 LYS 109 HB3 0.01 -0.03 0.08 -0.04 1.79 1.81 3hdgB1 LYS 109 HG2 0.06 0.02 -0.07 -0.04 1.46 1.42 3hdgB1 LYS 109 HG3 0.05 -0.03 -0.00 -0.04 1.46 1.44 3hdgB1 LYS 109 HD2 0.03 -0.05 0.02 -0.04 1.69 1.65 3hdgB1 LYS 109 HD3 0.04 0.00 -0.04 -0.04 1.68 1.65 3hdgB1 LYS 109 HE2 0.02 0.11 0.02 -0.04 2.99 3.10 3hdgB1 LYS 109 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 3hdgB1 PRO 110 HA -0.03 -0.08 0.38 -0.51 4.44 4.20 3hdgB1 PRO 110 HB2 -0.04 0.07 0.03 -0.04 2.28 2.29 3hdgB1 PRO 110 HB3 -0.11 0.01 0.06 -0.04 2.02 1.93 3hdgB1 PRO 110 HG2 -0.04 0.04 0.07 -0.04 2.03 2.06 3hdgB1 PRO 110 HG3 -0.05 -0.02 0.04 -0.04 2.03 1.97 3hdgB1 PRO 110 HD2 -0.01 0.08 0.20 -0.04 3.68 3.92 3hdgB1 PRO 110 HD3 -0.01 0.15 0.33 -0.04 3.65 4.08 3hdgB1 ILE 111 H 0.05 0.00 0.12 -0.55 8.25 7.86 3hdgB1 ILE 111 HA 0.12 0.18 0.30 -0.75 4.18 4.03 3hdgB1 ILE 111 HB 0.55 -0.02 0.02 -0.04 1.89 2.39 3hdgB1 ILE 111 HG12 0.23 0.03 -0.04 -0.04 1.49 1.67 3hdgB1 ILE 111 HG13 0.13 0.05 -0.06 -0.04 1.21 1.29 3hdgB1 ILE 111 HG23 0.20 0.01 -0.22 -0.04 0.93 0.87 3hdgB1 ILE 111 HD13 0.11 0.01 0.09 -0.04 0.88 1.04 3hdgB1 GLU 112 H 0.11 0.16 0.15 -0.55 8.60 8.48 3hdgB1 GLU 112 HA 0.14 0.20 0.81 -0.75 4.29 4.69 3hdgB1 GLU 112 HB2 0.06 -0.03 0.21 -0.04 2.09 2.28 3hdgB1 GLU 112 HB3 0.06 -0.09 0.08 -0.04 1.99 2.00 3hdgB1 GLU 112 HG2 0.05 -0.02 -0.00 -0.04 2.34 2.33 3hdgB1 GLU 112 HG3 0.05 0.32 -0.02 -0.04 2.34 2.65 3hdgB1 PRO 113 HA 0.02 0.05 0.32 -0.51 4.44 4.32 3hdgB1 PRO 113 HB2 0.06 0.08 -0.04 -0.04 2.28 2.34 3hdgB1 PRO 113 HB3 0.13 0.05 0.06 -0.04 2.02 2.21 3hdgB1 PRO 113 HG2 0.12 -0.07 0.10 -0.04 2.03 2.14 3hdgB1 PRO 113 HG3 0.26 0.07 0.07 -0.04 2.03 2.39 3hdgB1 PRO 113 HD2 0.18 0.10 0.31 -0.04 3.68 4.24 3hdgB1 PRO 113 HD3 0.51 0.26 0.15 -0.04 3.65 4.54 3hdgB1 GLY 114 H 0.05 0.08 -0.12 -0.55 8.43 7.89 3hdgB1 GLY 114 HA2 -0.02 0.11 0.39 -0.51 4.01 3.99 3hdgB1 GLY 114 HA3 0.01 -0.00 0.29 -0.51 4.01 3.79 3hdgB1 ARG 115 H 0.02 0.04 -0.17 -0.55 8.46 7.80 3hdgB1 ARG 115 HA -0.02 0.05 0.36 -0.75 4.34 3.97 3hdgB1 LEU 116 H 0.01 0.35 -0.25 -0.55 8.37 7.93 3hdgB1 LEU 116 HA -0.03 -0.00 0.23 -0.75 4.35 3.80 3hdgB1 LEU 116 HB2 0.02 -0.08 -0.05 -0.04 1.64 1.49 3hdgB1 LEU 116 HB3 -0.03 0.15 0.03 -0.04 1.64 1.76 3hdgB1 LEU 116 HG -0.07 0.05 0.01 -0.04 1.64 1.58 3hdgB1 LEU 116 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.83 3hdgB1 LEU 116 HD23 -0.08 -0.01 -0.07 -0.04 0.89 0.69 3hdgB1 GLU 118 HA -0.04 -0.10 0.34 -0.75 4.29 3.73 3hdgB1 GLU 118 HB2 -0.04 0.19 0.13 -0.04 2.09 2.33 3hdgB1 GLU 118 HB3 -0.06 0.04 0.03 -0.04 1.99 1.96 3hdgB1 GLU 118 HG2 -0.04 -0.03 -0.06 -0.04 2.34 2.17 3hdgB1 GLU 118 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.28 3hdgB1 THR 119 H -0.11 0.68 -0.93 -0.55 8.28 7.37 3hdgB1 THR 119 HA -0.31 -0.01 0.45 -0.75 4.39 3.77 3hdgB1 THR 119 HB -0.16 0.12 0.15 -0.04 4.32 4.38 3hdgB1 THR 119 HG23 -0.57 -0.04 -0.14 -0.04 1.22 0.43 3hdgB1 LEU 120 H -0.15 0.69 0.28 -0.55 8.37 8.64 3hdgB1 LEU 120 HA -0.07 0.03 0.44 -0.75 4.35 3.99 3hdgB1 LEU 120 HB2 -0.16 0.04 -0.01 -0.04 1.64 1.47 3hdgB1 LEU 120 HB3 -0.70 -0.01 -0.05 -0.04 1.64 0.84 3hdgB1 LEU 120 HG -0.10 0.15 0.07 -0.04 1.64 1.72 3hdgB1 LEU 120 HD13 -0.23 -0.01 -0.06 -0.04 0.93 0.59 3hdgB1 LEU 120 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.73 3hdgB1 GLU 121 H -0.03 0.21 -0.30 -0.55 8.60 7.92 3hdgB1 GLU 121 HA 0.07 0.02 0.35 -0.75 4.29 3.97 3hdgB1 GLU 121 HB2 -0.01 0.23 0.12 -0.04 2.09 2.39 3hdgB1 GLU 121 HB3 0.01 -0.04 -0.02 -0.04 1.99 1.90 3hdgB1 GLU 121 HG2 0.05 0.00 0.00 -0.04 2.34 2.36 3hdgB1 GLU 121 HG3 0.00 0.01 0.04 -0.04 2.34 2.34 3hdgB1 ASP 122 H -0.16 0.42 -0.36 -0.55 8.40 7.75 3hdgB1 ASP 122 HA 0.11 -0.02 0.48 -0.75 4.63 4.46 3hdgB1 ASP 122 HB2 -0.39 0.24 0.23 -0.04 2.71 2.75 3hdgB1 ASP 122 HB3 -0.21 -0.06 0.02 -0.04 2.70 2.41 3hdgB1 PHE 123 H -0.28 0.42 -0.13 -0.55 8.34 7.81 3hdgB1 PHE 123 HA -0.34 0.03 0.42 -0.75 4.62 3.98 3hdgB1 PHE 123 HB2 -0.19 0.11 0.18 -0.04 3.15 3.20 3hdgB1 PHE 123 HB3 -0.19 -0.03 -0.01 -0.04 3.06 2.79 3hdgB1 PHE 123 HD2 -0.50 -0.02 -0.06 -0.04 7.28 6.66 3hdgB1 PHE 123 HE2 -0.27 -0.03 -0.11 -0.04 7.38 6.93 3hdgB1 PHE 123 HZ -0.08 -0.04 -0.13 -0.04 7.32 7.04 3hdgB1 ARG 124 H 0.02 0.47 -0.16 -0.55 8.46 8.24 3hdgB1 ARG 124 HA 0.07 0.08 0.55 -0.75 4.34 4.29 3hdgB1 ARG 124 HB2 0.02 -0.02 0.04 -0.04 1.90 1.89 3hdgB1 ARG 124 HB3 0.15 -0.02 0.11 -0.04 1.80 2.00 3hdgB1 ARG 124 HG2 0.01 0.13 0.22 -0.04 1.67 1.99 3hdgB1 ARG 124 HG3 -0.34 0.07 0.19 -0.04 1.67 1.54 3hdgB1 ARG 124 HD2 0.36 -0.01 0.00 -0.04 3.22 3.54 3hdgB1 ARG 124 HD3 0.01 -0.06 0.05 -0.04 3.22 3.18 3hdgB1 HIS 125 H -0.12 0.49 -0.05 -0.55 8.41 8.19 3hdgB1 HIS 125 HA 0.03 -0.02 0.38 -0.75 4.63 4.26 3hdgB1 HIS 125 HB2 -0.00 0.17 0.16 -0.04 3.26 3.55 3hdgB1 HIS 125 HB3 0.01 -0.06 0.04 -0.04 3.20 3.14 3hdgB1 HIS 125 HD2 0.02 -0.04 0.05 -0.04 6.97 6.96 3hdgB1 HIS 125 HE1 -0.00 -0.06 -0.02 -0.04 7.75 7.62 3hdgB1 ILE 126 H 0.10 0.37 -0.46 -0.55 8.25 7.71 3hdgB1 ILE 126 HA 0.09 -0.01 0.45 -0.75 4.18 3.95 3hdgB1 ILE 126 HB 0.05 0.18 0.11 -0.04 1.89 2.18 3hdgB1 ILE 126 HG12 0.05 -0.09 0.01 -0.04 1.49 1.42 3hdgB1 ILE 126 HG13 0.04 0.29 0.11 -0.04 1.21 1.61 3hdgB1 ILE 126 HG23 0.16 -0.02 -0.07 -0.04 0.93 0.96 3hdgB1 ILE 126 HD13 -0.03 -0.04 -0.04 -0.04 0.88 0.73 3hdgB1 LYS 127 H 0.10 0.36 -0.12 -0.55 8.42 8.21 3hdgB1 LYS 127 HA 0.11 0.06 0.48 -0.75 4.32 4.22 3hdgB1 LYS 127 HB2 0.12 0.01 0.16 -0.04 1.87 2.12 3hdgB1 LYS 127 HB3 0.08 0.03 0.22 -0.04 1.79 2.08 3hdgB1 LYS 127 HG2 0.06 -0.03 -0.19 -0.04 1.46 1.26 3hdgB1 LYS 127 HG3 0.07 0.04 0.03 -0.04 1.46 1.56 3hdgB1 LYS 127 HD2 0.08 -0.12 -0.02 -0.04 1.69 1.58 3hdgB1 LYS 127 HD3 0.07 0.12 -0.17 -0.04 1.68 1.65 3hdgB1 LYS 127 HE2 0.05 -0.01 -0.07 -0.04 2.99 2.91 3hdgB1 LYS 127 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.97 3hdgB1 LEU 128 H 0.08 0.58 0.00 -0.55 8.37 8.48 3hdgB1 LEU 128 HA 0.05 0.03 0.43 -0.75 4.35 4.11 3hdgB1 LEU 128 HB2 0.08 0.07 0.12 -0.04 1.64 1.88 3hdgB1 LEU 128 HB3 0.05 -0.07 0.04 -0.04 1.64 1.63 3hdgB1 LEU 128 HG 0.06 0.24 0.04 -0.04 1.64 1.94 3hdgB1 LEU 128 HD13 0.07 -0.03 -0.01 -0.04 0.93 0.91 3hdgB1 LEU 128 HD23 0.04 -0.01 0.01 -0.04 0.89 0.90 3hdgB1 ALA 129 H 0.07 0.41 -0.24 -0.55 8.40 8.10 3hdgB1 ALA 129 HA 0.04 -0.06 0.29 -0.75 4.34 3.86 3hdgB1 ALA 129 HB3 0.05 0.04 0.11 -0.04 1.41 1.58 3hdgB1 LYS 130 H 0.06 0.34 -0.75 -0.55 8.42 7.51 3hdgB1 LYS 130 HA 0.03 0.08 0.92 -0.75 4.32 4.61 3hdgB1 LYS 130 HB2 0.05 0.11 -0.00 -0.04 1.87 1.99 3hdgB1 LYS 130 HB3 0.03 -0.11 0.12 -0.04 1.79 1.80 3hdgB1 LYS 130 HG2 0.05 -0.05 -0.23 -0.04 1.46 1.19 3hdgB1 LYS 130 HG3 0.07 0.25 -0.08 -0.04 1.46 1.66 3hdgB1 LYS 130 HD2 0.07 0.04 -0.02 -0.04 1.69 1.74 3hdgB1 LYS 130 HD3 0.05 -0.08 -0.01 -0.04 1.68 1.60 3hdgB1 LYS 130 HE2 0.07 -0.08 -0.02 -0.04 2.99 2.92 3hdgB1 LYS 130 HE3 0.11 0.09 -0.02 -0.04 2.99 3.13 3hdgB1 GLU 131 H 0.05 0.29 0.10 -0.55 8.60 8.48 3hdgB1 GLU 131 HA 0.04 0.01 0.20 -0.75 4.29 3.79 3hdgB1 GLU 131 HB2 0.02 0.09 -0.04 -0.04 2.09 2.12 3hdgB1 GLU 131 HB3 0.02 -0.07 0.11 -0.04 1.99 2.01 3hdgB1 GLU 131 HG2 0.03 0.24 -0.06 -0.04 2.34 2.51 3hdgB1 GLU 131 HG3 0.02 -0.12 -0.02 -0.04 2.34 2.19