============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 7 0.900 49.757 27.299 26.151 -99.200 -91.000 PHE 21 1.000 31.618 30.291 32.669 -99.200 -91.000 TRP 22 1.040 36.236 28.571 31.241 -99.200 -91.000 TRP6 22 1.020 36.511 29.566 29.130 -99.200 -91.000 HIS 23 0.900 33.636 18.984 30.530 -99.200 -91.000 HIS 31 0.900 41.679 17.415 24.966 -99.200 -91.000 TRP 34 1.040 47.769 20.550 37.186 -99.200 -91.000 TRP6 34 1.020 47.243 21.205 34.976 -99.200 -91.000 TYR 39 0.840 47.374 21.413 30.129 -99.200 -91.000 TRP 46 1.040 46.626 23.744 25.737 -99.200 -91.000 TRP6 46 1.020 48.951 23.465 25.432 -99.200 -91.000 TYR 51 0.840 44.700 28.153 43.447 -99.200 -91.000 TYR 57 0.840 33.449 39.212 39.875 -99.200 -91.000 TYR 65 0.840 36.840 46.382 24.209 -99.200 -91.000 HIS 67 0.900 36.926 41.809 23.869 -99.200 -91.000 TYR 68 0.840 40.849 36.524 27.226 -99.200 -91.000 PHE 70 1.000 36.216 31.620 23.739 -99.200 -91.000 PHE 77 1.000 24.766 36.181 19.027 -99.200 -91.000 TRP 92 1.040 32.175 41.466 29.019 -99.200 -91.000 TRP6 92 1.020 33.445 42.928 27.665 -99.200 -91.000 PHE 102 1.000 25.336 36.846 25.962 -99.200 -91.000 TYR 103 0.840 30.676 42.341 23.340 -99.200 -91.000 PHE 104 1.000 30.109 34.270 27.851 -99.200 -91.000 HIS 110 0.900 40.253 35.359 33.445 -99.200 -91.000 HIS 115 0.900 31.901 38.811 16.131 -99.200 -91.000 TYR 131 0.840 35.931 50.767 12.976 -99.200 -91.000 PHE 136 1.000 39.830 49.573 5.102 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1npbD1 MET 1 HA -0.00 -0.08 0.18 -0.75 4.52 3.87 1npbD1 MET 1 HB2 0.00 -0.02 0.02 -0.04 2.15 2.11 1npbD1 MET 1 HB3 0.00 -0.03 -0.03 -0.04 2.03 1.93 1npbD1 MET 1 HG2 0.00 0.00 -0.17 -0.04 2.63 2.43 1npbD1 MET 1 HG3 0.00 0.05 -0.13 -0.04 2.56 2.44 1npbD1 MET 1 HE3 0.00 -0.00 -0.00 -0.04 2.10 2.06 1npbD1 LEU 2 H -0.00 0.07 0.07 -0.55 8.37 7.96 1npbD1 LEU 2 HA -0.01 0.07 0.56 -0.75 4.35 4.22 1npbD1 LEU 2 HB2 -0.01 -0.01 0.13 -0.04 1.64 1.71 1npbD1 LEU 2 HB3 -0.02 0.00 0.06 -0.04 1.64 1.64 1npbD1 LEU 2 HG -0.01 -0.01 0.06 -0.04 1.64 1.64 1npbD1 LEU 2 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.88 1npbD1 LEU 2 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 1npbD1 GLN 3 H -0.00 0.14 0.23 -0.55 8.47 8.29 1npbD1 GLN 3 HA 0.00 0.13 0.48 -0.75 4.36 4.22 1npbD1 GLN 3 HB2 0.01 -0.01 -0.12 -0.04 2.15 1.99 1npbD1 GLN 3 HB3 0.01 -0.02 0.07 -0.04 2.02 2.05 1npbD1 GLN 3 HG2 0.01 -0.02 0.17 -0.04 2.40 2.51 1npbD1 GLN 3 HG3 0.01 -0.03 0.03 -0.04 2.39 2.36 1npbD1 GLN 3 HE21 0.01 -0.01 0.02 -0.04 6.97 6.94 1npbD1 GLN 3 HE22 0.01 -0.05 0.05 -0.04 7.69 7.65 1npbD1 SER 4 H -0.00 0.22 0.04 -0.55 8.46 8.18 1npbD1 SER 4 HA 0.00 0.06 0.37 -0.75 4.49 4.17 1npbD1 SER 4 HB2 0.02 -0.03 0.10 -0.04 3.95 4.00 1npbD1 SER 4 HB3 0.02 0.21 -0.06 -0.04 3.93 4.05 1npbD1 LEU 5 H -0.00 0.14 0.11 -0.55 8.37 8.07 1npbD1 LEU 5 HA -0.05 0.06 0.69 -0.75 4.35 4.29 1npbD1 LEU 5 HB2 -0.03 0.00 0.11 -0.04 1.64 1.68 1npbD1 LEU 5 HB3 -0.01 0.01 0.11 -0.04 1.64 1.71 1npbD1 LEU 5 HG -0.10 -0.02 -0.24 -0.04 1.64 1.24 1npbD1 LEU 5 HD13 -0.10 0.01 0.04 -0.04 0.93 0.84 1npbD1 LEU 5 HD23 -0.06 -0.00 -0.11 -0.04 0.89 0.69 1npbD1 ASN 6 H -0.11 0.11 0.21 -0.55 8.53 8.20 1npbD1 ASN 6 HA 0.06 0.15 0.65 -0.75 4.76 4.87 1npbD1 ASN 6 HB2 -0.02 0.02 0.12 -0.04 2.88 2.96 1npbD1 ASN 6 HB3 -0.18 -0.04 0.15 -0.04 2.79 2.68 1npbD1 ASN 6 HD21 0.22 -0.01 0.01 -0.04 7.03 7.21 1npbD1 ASN 6 HD22 0.10 0.00 0.02 -0.04 7.74 7.82 1npbD1 HIS 7 H -0.39 0.17 0.17 -0.55 8.41 7.81 1npbD1 HIS 7 HA -0.23 0.18 0.39 -0.75 4.63 4.22 1npbD1 HIS 7 HB2 -1.20 0.08 -0.01 -0.04 3.26 2.10 1npbD1 HIS 7 HB3 -1.29 0.14 0.07 -0.04 3.20 2.08 1npbD1 HIS 7 HD2 -0.57 -0.02 -0.36 -0.04 6.97 5.97 1npbD1 HIS 7 HE1 -0.37 0.01 -0.07 -0.04 7.75 7.28 1npbD1 LEU 8 H -0.15 0.63 0.32 -0.55 8.37 8.62 1npbD1 LEU 8 HA -0.24 0.13 0.90 -0.75 4.35 4.39 1npbD1 LEU 8 HB2 -0.17 0.00 0.01 -0.04 1.64 1.44 1npbD1 LEU 8 HB3 -0.15 0.00 0.15 -0.04 1.64 1.60 1npbD1 LEU 8 HG -0.40 -0.02 -0.32 -0.04 1.64 0.85 1npbD1 LEU 8 HD13 -0.52 0.00 -0.02 -0.04 0.93 0.35 1npbD1 LEU 8 HD23 -0.33 -0.00 -0.09 -0.04 0.89 0.43 1npbD1 THR 9 H -0.20 0.21 0.11 -0.55 8.28 7.85 1npbD1 THR 9 HA -0.13 0.30 1.11 -0.75 4.39 4.92 1npbD1 THR 9 HB -0.09 -0.02 0.11 -0.04 4.32 4.29 1npbD1 THR 9 HG23 -0.02 -0.01 -0.26 -0.04 1.22 0.89 1npbD1 LEU 10 H -0.23 0.70 0.31 -0.55 8.37 8.60 1npbD1 LEU 10 HA -0.31 0.17 0.95 -0.75 4.35 4.41 1npbD1 LEU 10 HB2 -0.40 -0.06 0.06 -0.04 1.64 1.19 1npbD1 LEU 10 HB3 -0.85 0.04 -0.03 -0.04 1.64 0.75 1npbD1 LEU 10 HG -0.47 -0.02 -0.29 -0.04 1.64 0.82 1npbD1 LEU 10 HD13 -0.42 -0.01 -0.12 -0.04 0.93 0.35 1npbD1 LEU 10 HD23 -0.70 0.04 -0.14 -0.04 0.89 0.05 1npbD1 ALA 11 H 0.02 0.16 0.13 -0.55 8.40 8.16 1npbD1 ALA 11 HA -0.02 0.31 0.78 -0.75 4.34 4.65 1npbD1 ALA 11 HB3 0.01 -0.00 0.09 -0.04 1.41 1.46 1npbD1 VAL 12 H -0.02 0.66 0.26 -0.55 8.24 8.60 1npbD1 VAL 12 HA 0.10 0.20 0.82 -0.75 4.13 4.49 1npbD1 VAL 12 HB 0.08 -0.14 -0.12 -0.04 2.12 1.90 1npbD1 VAL 12 HG13 0.04 0.05 -0.29 -0.04 0.97 0.73 1npbD1 VAL 12 HG23 0.03 0.00 -0.46 -0.04 0.95 0.48 1npbD1 SER 13 H 0.08 0.05 0.04 -0.55 8.46 8.09 1npbD1 SER 13 HA 0.05 0.30 0.83 -0.75 4.49 4.92 1npbD1 SER 13 HB2 0.07 0.11 0.05 -0.04 3.95 4.13 1npbD1 SER 13 HB3 0.03 0.09 -0.24 -0.04 3.93 3.77 1npbD1 ASP 14 H 0.10 0.02 -0.08 -0.55 8.40 7.89 1npbD1 ASP 14 HA 0.07 0.19 0.75 -0.75 4.63 4.89 1npbD1 ASP 14 HB2 0.06 0.18 -0.12 -0.04 2.71 2.79 1npbD1 ASP 14 HB3 0.06 -0.02 0.11 -0.04 2.70 2.81 1npbD1 LEU 15 H 0.01 0.31 -0.01 -0.55 8.37 8.13 1npbD1 LEU 15 HA 0.01 0.03 0.16 -0.75 4.35 3.80 1npbD1 LEU 15 HB2 -0.06 0.04 -0.04 -0.04 1.64 1.53 1npbD1 LEU 15 HB3 -0.10 0.06 0.07 -0.04 1.64 1.63 1npbD1 LEU 15 HG -0.11 -0.02 -0.22 -0.04 1.64 1.24 1npbD1 LEU 15 HD13 -0.20 -0.02 -0.25 -0.04 0.93 0.42 1npbD1 LEU 15 HD23 -0.27 0.05 -0.14 -0.04 0.89 0.49 1npbD1 GLN 16 H -0.01 0.12 -0.16 -0.55 8.47 7.87 1npbD1 GLN 16 HA 0.01 0.11 0.37 -0.75 4.36 4.10 1npbD1 GLN 16 HB2 -0.01 0.05 0.08 -0.04 2.15 2.23 1npbD1 GLN 16 HB3 0.01 -0.05 0.06 -0.04 2.02 2.00 1npbD1 GLN 16 HG2 0.01 0.05 -0.05 -0.04 2.40 2.37 1npbD1 GLN 16 HG3 0.03 0.01 -0.27 -0.04 2.39 2.12 1npbD1 GLN 16 HE21 0.00 0.03 -0.02 -0.04 6.97 6.95 1npbD1 GLN 16 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 1npbD1 LYS 17 H 0.05 0.08 -0.19 -0.55 8.42 7.80 1npbD1 LYS 17 HA 0.09 0.09 0.38 -0.75 4.32 4.12 1npbD1 LYS 17 HB2 0.06 -0.05 0.11 -0.04 1.87 1.95 1npbD1 LYS 17 HB3 0.08 0.01 -0.07 -0.04 1.79 1.77 1npbD1 LYS 17 HG2 0.04 0.04 0.01 -0.04 1.46 1.51 1npbD1 LYS 17 HG3 0.06 0.04 0.04 -0.04 1.46 1.57 1npbD1 LYS 17 HD2 0.04 -0.06 -0.00 -0.04 1.69 1.63 1npbD1 LYS 17 HD3 0.03 -0.03 0.02 -0.04 1.68 1.66 1npbD1 LYS 17 HE2 0.03 0.05 0.00 -0.04 2.99 3.03 1npbD1 LYS 17 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 1npbD1 SER 18 H 0.10 0.40 -0.30 -0.55 8.46 8.12 1npbD1 SER 18 HA 0.26 0.03 0.28 -0.75 4.49 4.31 1npbD1 SER 18 HB2 0.11 0.06 0.03 -0.04 3.95 4.10 1npbD1 SER 18 HB3 0.24 -0.00 -0.06 -0.04 3.93 4.07 1npbD1 VAL 19 H 0.12 0.72 -0.01 -0.55 8.24 8.52 1npbD1 VAL 19 HA 0.22 -0.00 0.41 -0.75 4.13 4.00 1npbD1 VAL 19 HB 0.06 0.09 0.14 -0.04 2.12 2.37 1npbD1 VAL 19 HG13 0.04 -0.00 -0.12 -0.04 0.97 0.85 1npbD1 VAL 19 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.89 1npbD1 THR 20 H 0.15 0.62 -0.11 -0.55 8.28 8.38 1npbD1 THR 20 HA 0.15 0.00 0.37 -0.75 4.39 4.16 1npbD1 THR 20 HB 0.14 0.16 0.15 -0.04 4.32 4.73 1npbD1 THR 20 HG23 0.07 -0.01 -0.04 -0.04 1.22 1.20 1npbD1 PHE 21 H 0.34 0.41 -0.27 -0.55 8.34 8.26 1npbD1 PHE 21 HA -0.01 0.03 0.41 -0.75 4.62 4.29 1npbD1 PHE 21 HB2 0.04 0.06 0.13 -0.04 3.15 3.35 1npbD1 PHE 21 HB3 0.10 0.08 0.22 -0.04 3.06 3.43 1npbD1 PHE 21 HD2 -0.54 0.03 -0.12 -0.04 7.28 6.61 1npbD1 PHE 21 HE2 -0.40 0.03 -0.06 -0.04 7.38 6.91 1npbD1 PHE 21 HZ 0.24 0.12 -0.08 -0.04 7.32 7.56 1npbD1 TRP 22 H 0.56 0.63 0.02 -0.55 7.97 8.63 1npbD1 TRP 22 HA 0.15 0.03 0.38 -0.75 4.62 4.42 1npbD1 TRP 22 HB2 0.17 0.10 0.09 -0.04 3.23 3.55 1npbD1 TRP 22 HB3 0.14 -0.02 -0.09 -0.04 3.23 3.22 1npbD1 TRP 22 HD1 0.19 0.14 0.05 -0.04 7.22 7.56 1npbD1 TRP 22 HE1 0.03 -0.09 -0.03 -0.04 10.20 10.06 1npbD1 TRP 22 HE3 0.04 0.00 -0.06 -0.04 7.59 7.53 1npbD1 TRP 22 HZ2 0.10 -0.03 -0.09 -0.04 7.44 7.38 1npbD1 TRP 22 HZ3 -0.31 0.01 -0.09 -0.04 7.13 6.69 1npbD1 TRP 22 HH2 0.20 0.02 -0.10 -0.04 7.19 7.27 1npbD1 HIS 23 H 0.35 0.64 -0.10 -0.55 8.41 8.75 1npbD1 HIS 23 HA 0.12 0.24 0.54 -0.75 4.63 4.77 1npbD1 HIS 23 HB2 0.12 -0.11 -0.03 -0.04 3.26 3.21 1npbD1 HIS 23 HB3 0.10 0.16 0.08 -0.04 3.20 3.50 1npbD1 HIS 23 HD2 0.04 -0.05 -0.11 -0.04 6.97 6.80 1npbD1 HIS 23 HE1 0.00 -0.05 0.04 -0.04 7.75 7.70 1npbD1 GLU 24 H 0.06 0.45 0.06 -0.55 8.60 8.62 1npbD1 GLU 24 HA -0.27 0.16 0.58 -0.75 4.29 4.01 1npbD1 GLU 24 HB2 -0.03 0.06 0.15 -0.04 2.09 2.23 1npbD1 GLU 24 HB3 -0.08 -0.02 0.06 -0.04 1.99 1.91 1npbD1 GLU 24 HG2 -0.03 -0.00 -0.07 -0.04 2.34 2.20 1npbD1 GLU 24 HG3 0.12 -0.03 0.10 -0.04 2.34 2.50 1npbD1 LEU 25 H -0.13 0.31 0.16 -0.55 8.37 8.17 1npbD1 LEU 25 HA -0.18 0.08 0.52 -0.75 4.35 4.01 1npbD1 LEU 25 HB2 -0.22 -0.06 0.13 -0.04 1.64 1.45 1npbD1 LEU 25 HB3 -0.59 0.16 0.25 -0.04 1.64 1.42 1npbD1 LEU 25 HG -0.39 -0.01 -0.17 -0.04 1.64 1.02 1npbD1 LEU 25 HD13 -0.17 0.01 0.01 -0.04 0.93 0.74 1npbD1 LEU 25 HD23 -0.46 -0.01 -0.01 -0.04 0.89 0.37 1npbD1 LEU 26 H -0.33 0.57 0.03 -0.55 8.37 8.09 1npbD1 LEU 26 HA -0.25 0.09 0.60 -0.75 4.35 4.04 1npbD1 LEU 26 HB2 -0.23 0.10 0.14 -0.04 1.64 1.61 1npbD1 LEU 26 HB3 -0.21 -0.07 0.07 -0.04 1.64 1.39 1npbD1 LEU 26 HG -0.89 0.06 -0.06 -0.04 1.64 0.71 1npbD1 LEU 26 HD13 -0.72 -0.03 -0.07 -0.04 0.93 0.07 1npbD1 LEU 26 HD23 -0.32 -0.00 -0.14 -0.04 0.89 0.39 1npbD1 GLY 27 H -0.11 0.03 -0.79 -0.55 8.43 7.02 1npbD1 GLY 27 HA2 -0.12 0.24 0.27 -0.51 4.01 3.89 1npbD1 GLY 27 HA3 -0.06 -0.03 0.25 -0.51 4.01 3.66 1npbD1 LEU 28 H 0.11 0.34 -0.11 -0.55 8.37 8.17 1npbD1 LEU 28 HA 0.14 0.02 0.62 -0.75 4.35 4.38 1npbD1 LEU 28 HB2 0.32 0.13 -0.05 -0.04 1.64 2.00 1npbD1 LEU 28 HB3 0.24 -0.09 -0.12 -0.04 1.64 1.63 1npbD1 LEU 28 HG 0.22 0.06 0.00 -0.04 1.64 1.88 1npbD1 LEU 28 HD13 0.22 0.01 -0.08 -0.04 0.93 1.04 1npbD1 LEU 28 HD23 0.33 -0.06 -0.25 -0.04 0.89 0.88 1npbD1 THR 29 H 0.14 0.36 0.35 -0.55 8.28 8.58 1npbD1 THR 29 HA 0.12 0.12 0.66 -0.75 4.39 4.53 1npbD1 THR 29 HB 0.03 -0.08 0.15 -0.04 4.32 4.38 1npbD1 THR 29 HG23 -0.16 0.02 -0.03 -0.04 1.22 1.01 1npbD1 LEU 30 H 0.03 0.19 0.20 -0.55 8.37 8.24 1npbD1 LEU 30 HA 0.02 0.10 0.77 -0.75 4.35 4.49 1npbD1 LEU 30 HB2 -0.50 0.04 0.05 -0.04 1.64 1.19 1npbD1 LEU 30 HB3 -0.27 0.00 0.13 -0.04 1.64 1.46 1npbD1 LEU 30 HG -0.09 -0.01 -0.29 -0.04 1.64 1.21 1npbD1 LEU 30 HD13 -0.04 0.02 -0.03 -0.04 0.93 0.84 1npbD1 LEU 30 HD23 -0.28 -0.01 -0.09 -0.04 0.89 0.47 1npbD1 HIS 31 H 0.18 0.67 0.43 -0.55 8.41 9.14 1npbD1 HIS 31 HA 0.02 0.20 1.00 -0.75 4.63 5.09 1npbD1 HIS 31 HB2 0.07 0.02 0.07 -0.04 3.26 3.38 1npbD1 HIS 31 HB3 0.01 -0.04 -0.02 -0.04 3.20 3.11 1npbD1 HIS 31 HD2 0.05 0.00 -0.24 -0.04 6.97 6.74 1npbD1 HIS 31 HE1 -0.01 -0.01 -0.07 -0.04 7.75 7.62 1npbD1 ALA 32 H 0.20 0.35 0.38 -0.55 8.40 8.79 1npbD1 ALA 32 HA 0.10 0.18 0.64 -0.75 4.34 4.50 1npbD1 ALA 32 HB3 0.18 0.02 -0.04 -0.04 1.41 1.53 1npbD1 ARG 33 H 0.13 0.39 0.22 -0.55 8.46 8.65 1npbD1 ARG 33 HA -0.06 0.14 0.98 -0.75 4.34 4.64 1npbD1 ARG 33 HB2 -0.04 0.02 -0.10 -0.04 1.90 1.74 1npbD1 ARG 33 HB3 0.01 -0.02 0.04 -0.04 1.80 1.79 1npbD1 ARG 33 HG2 -0.04 -0.04 -0.15 -0.04 1.67 1.40 1npbD1 ARG 33 HG3 -0.15 0.21 0.15 -0.04 1.67 1.83 1npbD1 ARG 33 HD2 -0.09 -0.03 -0.02 -0.04 3.22 3.04 1npbD1 ARG 33 HD3 -0.05 -0.02 -0.05 -0.04 3.22 3.06 1npbD1 TRP 34 H -0.36 0.67 0.30 -0.55 7.97 8.04 1npbD1 TRP 34 HA -0.05 0.21 0.58 -0.75 4.62 4.60 1npbD1 TRP 34 HB2 -0.05 -0.08 0.23 -0.04 3.23 3.29 1npbD1 TRP 34 HB3 -0.07 0.11 0.02 -0.04 3.23 3.24 1npbD1 TRP 34 HD1 -0.03 -0.01 0.02 -0.04 7.22 7.16 1npbD1 TRP 34 HE1 -0.02 0.10 -0.16 -0.04 10.20 10.08 1npbD1 TRP 34 HE3 -0.24 -0.09 -0.42 -0.04 7.59 6.81 1npbD1 TRP 34 HZ2 -0.07 0.07 -0.13 -0.04 7.44 7.26 1npbD1 TRP 34 HZ3 -1.13 -0.02 -0.36 -0.04 7.13 5.58 1npbD1 TRP 34 HH2 -0.57 0.06 -0.20 -0.04 7.19 6.44 1npbD1 ASN 35 H 0.25 0.17 0.16 -0.55 8.53 8.57 1npbD1 ASN 35 HA -0.06 0.11 0.40 -0.75 4.76 4.45 1npbD1 ASN 35 HB2 0.10 -0.02 0.10 -0.04 2.88 3.02 1npbD1 ASN 35 HB3 -0.03 0.03 0.04 -0.04 2.79 2.80 1npbD1 ASN 35 HD21 0.04 0.03 0.04 -0.04 7.03 7.10 1npbD1 ASN 35 HD22 0.06 0.01 0.04 -0.04 7.74 7.81 1npbD1 THR 36 H -0.36 0.03 -0.19 -0.55 8.28 7.21 1npbD1 THR 36 HA -0.20 0.22 0.95 -0.75 4.39 4.61 1npbD1 THR 36 HB 0.16 0.04 0.22 -0.04 4.32 4.70 1npbD1 THR 36 HG23 0.05 0.01 -0.13 -0.04 1.22 1.10 1npbD1 GLY 37 H -1.29 0.32 -0.11 -0.55 8.43 6.80 1npbD1 GLY 37 HA2 -0.66 0.20 0.52 -0.51 4.01 3.56 1npbD1 GLY 37 HA3 -1.68 0.06 0.47 -0.51 4.01 2.36 1npbD1 ALA 38 H -0.54 0.60 0.39 -0.55 8.40 8.30 1npbD1 ALA 38 HA -0.28 0.12 0.76 -0.75 4.34 4.19 1npbD1 ALA 38 HB3 -0.13 0.01 0.05 -0.04 1.41 1.31 1npbD1 TYR 39 H 0.20 0.60 0.33 -0.55 8.29 8.88 1npbD1 TYR 39 HA 0.28 0.29 1.20 -0.75 4.56 5.58 1npbD1 TYR 39 HB2 0.17 -0.11 0.18 -0.04 3.06 3.26 1npbD1 TYR 39 HB3 0.06 0.09 0.02 -0.04 2.98 3.12 1npbD1 TYR 39 HD2 0.26 0.06 -0.04 -0.04 7.15 7.40 1npbD1 TYR 39 HE2 0.16 0.00 -0.11 -0.04 6.85 6.87 1npbD1 LEU 40 H 0.33 0.86 0.41 -0.55 8.37 9.42 1npbD1 LEU 40 HA 0.28 0.23 1.11 -0.75 4.35 5.23 1npbD1 LEU 40 HB2 0.14 -0.05 -0.09 -0.04 1.64 1.59 1npbD1 LEU 40 HB3 0.21 0.07 -0.05 -0.04 1.64 1.83 1npbD1 LEU 40 HG 0.13 -0.00 -0.33 -0.04 1.64 1.39 1npbD1 LEU 40 HD13 0.03 -0.02 -0.24 -0.04 0.93 0.65 1npbD1 LEU 40 HD23 0.24 0.02 -0.33 -0.04 0.89 0.79 1npbD1 THR 41 H 0.24 0.51 0.29 -0.55 8.28 8.76 1npbD1 THR 41 HA 0.23 0.34 0.89 -0.75 4.39 5.09 1npbD1 THR 41 HB 0.45 0.01 0.03 -0.04 4.32 4.77 1npbD1 THR 41 HG23 0.21 0.04 -0.08 -0.04 1.22 1.34 1npbD1 CYS 42 H 0.21 0.66 0.10 -0.55 8.50 8.92 1npbD1 CYS 42 HA 0.18 0.14 0.74 -0.75 4.58 4.88 1npbD1 CYS 42 HB2 0.29 0.04 -0.00 -0.04 2.97 3.25 1npbD1 CYS 42 HB3 0.33 -0.05 0.15 -0.04 2.97 3.37 1npbD1 GLY 43 H 0.13 0.19 0.05 -0.55 8.43 8.26 1npbD1 GLY 43 HA2 0.10 0.06 0.33 -0.51 4.01 3.99 1npbD1 GLY 43 HA3 0.11 -0.01 0.64 -0.51 4.01 4.24 1npbD1 ASP 44 H 0.10 0.08 0.23 -0.55 8.40 8.27 1npbD1 ASP 44 HA 0.10 0.31 1.02 -0.75 4.63 5.31 1npbD1 ASP 44 HB2 0.07 0.03 0.16 -0.04 2.71 2.92 1npbD1 ASP 44 HB3 0.06 0.01 -0.06 -0.04 2.70 2.67 1npbD1 LEU 45 H 0.15 0.43 0.12 -0.55 8.37 8.52 1npbD1 LEU 45 HA 0.13 0.10 0.66 -0.75 4.35 4.49 1npbD1 LEU 45 HB2 0.13 -0.03 0.15 -0.04 1.64 1.84 1npbD1 LEU 45 HB3 0.21 0.07 0.23 -0.04 1.64 2.12 1npbD1 LEU 45 HG 0.15 0.01 -0.50 -0.04 1.64 1.26 1npbD1 LEU 45 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.86 1npbD1 LEU 45 HD23 0.29 -0.01 -0.06 -0.04 0.89 1.06 1npbD1 TRP 46 H 0.30 0.30 0.17 -0.55 7.97 8.19 1npbD1 TRP 46 HA 0.00 0.23 0.82 -0.75 4.62 4.92 1npbD1 TRP 46 HB2 -0.08 0.02 0.12 -0.04 3.23 3.25 1npbD1 TRP 46 HB3 -0.01 0.22 0.35 -0.04 3.23 3.75 1npbD1 TRP 46 HD1 -0.09 0.18 -0.16 -0.04 7.22 7.11 1npbD1 TRP 46 HE1 -0.87 -0.05 -0.15 -0.04 10.20 9.10 1npbD1 TRP 46 HE3 -0.08 0.15 0.02 -0.04 7.59 7.65 1npbD1 TRP 46 HZ2 -1.01 -0.03 -0.09 -0.04 7.44 6.27 1npbD1 TRP 46 HZ3 -0.10 -0.01 -0.05 -0.04 7.13 6.93 1npbD1 TRP 46 HH2 -0.34 -0.02 -0.06 -0.04 7.19 6.72 1npbD1 VAL 47 H 0.36 0.92 0.29 -0.55 8.24 9.26 1npbD1 VAL 47 HA -0.05 0.17 1.07 -0.75 4.13 4.57 1npbD1 VAL 47 HB 0.03 -0.06 -0.05 -0.04 2.12 1.99 1npbD1 VAL 47 HG13 -0.49 -0.02 -0.29 -0.04 0.97 0.14 1npbD1 VAL 47 HG23 0.08 0.01 -0.21 -0.04 0.95 0.79 1npbD1 CYS 48 H -0.11 0.82 0.35 -0.55 8.50 9.00 1npbD1 CYS 48 HA 0.31 0.32 1.27 -0.75 4.58 5.73 1npbD1 CYS 48 HB2 0.31 -0.00 -0.06 -0.04 2.97 3.18 1npbD1 CYS 48 HB3 0.01 -0.04 0.06 -0.04 2.97 2.96 1npbD1 LEU 49 H -0.03 0.62 0.31 -0.55 8.37 8.73 1npbD1 LEU 49 HA -0.18 0.22 0.94 -0.75 4.35 4.58 1npbD1 LEU 49 HB2 -0.15 -0.08 0.13 -0.04 1.64 1.50 1npbD1 LEU 49 HB3 -0.13 -0.04 -0.06 -0.04 1.64 1.38 1npbD1 LEU 49 HG -0.24 0.04 -0.16 -0.04 1.64 1.23 1npbD1 LEU 49 HD13 -0.04 -0.02 -0.21 -0.04 0.93 0.62 1npbD1 LEU 49 HD23 -0.73 0.02 -0.17 -0.04 0.89 -0.04 1npbD1 SER 50 H -0.08 0.73 0.24 -0.55 8.46 8.81 1npbD1 SER 50 HA -0.09 0.18 1.06 -0.75 4.49 4.89 1npbD1 SER 50 HB2 0.07 -0.04 -0.20 -0.04 3.95 3.74 1npbD1 SER 50 HB3 -0.00 -0.01 -0.04 -0.04 3.93 3.83 1npbD1 TYR 51 H 0.00 0.68 0.23 -0.55 8.29 8.65 1npbD1 TYR 51 HA -0.04 0.10 0.43 -0.75 4.56 4.29 1npbD1 TYR 51 HB2 -0.10 -0.12 -0.00 -0.04 3.06 2.79 1npbD1 TYR 51 HB3 -0.09 0.02 0.21 -0.04 2.98 3.08 1npbD1 TYR 51 HD2 -0.02 -0.08 -0.17 -0.04 7.15 6.84 1npbD1 TYR 51 HE2 -0.00 0.10 -0.00 -0.04 6.85 6.91 1npbD1 ASP 52 H -0.54 0.70 0.36 -0.55 8.40 8.38 1npbD1 ASP 52 HA -0.33 0.12 0.86 -0.75 4.63 4.52 1npbD1 ASP 52 HB2 -0.12 0.10 -0.09 -0.04 2.71 2.56 1npbD1 ASP 52 HB3 -0.16 -0.01 0.14 -0.04 2.70 2.63 1npbD1 GLU 53 H -0.33 0.18 0.13 -0.55 8.60 8.04 1npbD1 GLU 53 HA -0.28 0.17 0.47 -0.75 4.29 3.89 1npbD1 GLU 53 HB2 0.03 0.05 0.14 -0.04 2.09 2.28 1npbD1 GLU 53 HB3 0.09 -0.00 0.11 -0.04 1.99 2.14 1npbD1 GLU 53 HG2 0.03 0.01 0.05 -0.04 2.34 2.39 1npbD1 GLU 53 HG3 -0.06 -0.10 0.10 -0.04 2.34 2.23 1npbD1 ALA 54 H -0.13 -0.03 -0.35 -0.55 8.40 7.34 1npbD1 ALA 54 HA -0.05 0.14 0.52 -0.75 4.34 4.20 1npbD1 ALA 54 HB3 -0.05 -0.01 0.02 -0.04 1.41 1.33 1npbD1 ARG 55 H -0.14 0.39 -0.35 -0.55 8.46 7.81 1npbD1 ARG 55 HA -0.06 0.08 0.59 -0.75 4.34 4.20 1npbD1 ARG 55 HB2 -0.07 -0.11 -0.10 -0.04 1.90 1.57 1npbD1 ARG 55 HB3 -0.07 0.03 -0.26 -0.04 1.80 1.46 1npbD1 ARG 55 HG2 0.01 -0.02 -0.41 -0.04 1.67 1.21 1npbD1 ARG 55 HG3 -0.03 0.00 -0.35 -0.04 1.67 1.25 1npbD1 ARG 55 HD2 -0.08 -0.03 0.11 -0.04 3.22 3.18 1npbD1 ARG 55 HD3 -0.04 -0.11 -0.05 -0.04 3.22 2.98 1npbD1 GLN 56 H -0.05 0.23 0.17 -0.55 8.47 8.28 1npbD1 GLN 56 HA 0.02 0.11 0.72 -0.75 4.36 4.46 1npbD1 GLN 56 HB2 -0.02 0.02 -0.02 -0.04 2.15 2.10 1npbD1 GLN 56 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 1npbD1 GLN 56 HG2 0.02 -0.03 0.02 -0.04 2.40 2.37 1npbD1 GLN 56 HG3 -0.01 0.06 -0.31 -0.04 2.39 2.09 1npbD1 GLN 56 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.90 1npbD1 GLN 56 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1npbD1 TYR 57 H 0.13 0.09 0.11 -0.55 8.29 8.07 1npbD1 TYR 57 HA -0.07 0.15 0.67 -0.75 4.56 4.56 1npbD1 TYR 57 HB2 -0.03 0.01 0.10 -0.04 3.06 3.11 1npbD1 TYR 57 HB3 -0.02 -0.05 0.11 -0.04 2.98 2.98 1npbD1 TYR 57 HD2 -0.03 0.02 -0.19 -0.04 7.15 6.91 1npbD1 TYR 57 HE2 -0.02 -0.03 -0.13 -0.04 6.85 6.63 1npbD1 VAL 58 H -0.58 0.54 0.16 -0.55 8.24 7.81 1npbD1 VAL 58 HA -0.29 0.17 0.88 -0.75 4.13 4.14 1npbD1 VAL 58 HB -0.34 0.01 0.13 -0.04 2.12 1.88 1npbD1 VAL 58 HG13 -0.20 0.01 -0.18 -0.04 0.97 0.55 1npbD1 VAL 58 HG23 -0.17 0.02 -0.11 -0.04 0.95 0.66 1npbD1 PRO 59 HA -0.20 0.10 0.38 -0.51 4.44 4.22 1npbD1 PRO 59 HB2 -0.04 -0.09 -0.01 -0.04 2.28 2.10 1npbD1 PRO 59 HB3 0.07 0.04 0.08 -0.04 2.02 2.17 1npbD1 PRO 59 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 1npbD1 PRO 59 HG3 0.16 0.05 0.02 -0.04 2.03 2.22 1npbD1 PRO 59 HD2 -0.13 0.09 0.18 -0.04 3.68 3.77 1npbD1 PRO 59 HD3 -0.15 0.35 0.08 -0.04 3.65 3.88 1npbD1 PRO 60 HA -0.18 0.17 0.40 -0.51 4.44 4.32 1npbD1 PRO 60 HB2 0.11 0.09 0.03 -0.04 2.28 2.46 1npbD1 PRO 60 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 1npbD1 PRO 60 HG2 0.08 -0.01 0.09 -0.04 2.03 2.14 1npbD1 PRO 60 HG3 0.14 0.07 0.03 -0.04 2.03 2.23 1npbD1 PRO 60 HD2 0.08 0.05 0.21 -0.04 3.68 3.98 1npbD1 PRO 60 HD3 0.06 0.17 0.18 -0.04 3.65 4.01 1npbD1 GLN 61 H -0.01 0.06 -0.27 -0.55 8.47 7.71 1npbD1 GLN 61 HA 0.01 0.12 0.37 -0.75 4.36 4.10 1npbD1 GLN 61 HB2 -0.00 -0.01 -0.06 -0.04 2.15 2.04 1npbD1 GLN 61 HB3 0.00 0.01 0.07 -0.04 2.02 2.07 1npbD1 GLN 61 HG2 0.02 -0.00 0.01 -0.04 2.40 2.39 1npbD1 GLN 61 HG3 0.03 0.04 0.01 -0.04 2.39 2.44 1npbD1 GLN 61 HE21 0.07 0.01 0.02 -0.04 6.97 7.02 1npbD1 GLN 61 HE22 0.05 0.02 0.00 -0.04 7.69 7.72 1npbD1 GLU 62 H -0.08 0.37 -0.52 -0.55 8.60 7.84 1npbD1 GLU 62 HA -0.05 0.13 0.78 -0.75 4.29 4.40 1npbD1 GLU 62 HB2 -0.09 0.12 0.00 -0.04 2.09 2.08 1npbD1 GLU 62 HB3 -0.07 -0.04 0.11 -0.04 1.99 1.94 1npbD1 GLU 62 HG2 -0.03 -0.00 0.00 -0.04 2.34 2.27 1npbD1 GLU 62 HG3 -0.03 -0.07 -0.20 -0.04 2.34 2.00 1npbD1 SER 63 H -0.11 0.42 -0.10 -0.55 8.46 8.13 1npbD1 SER 63 HA -0.10 0.10 0.93 -0.75 4.49 4.66 1npbD1 SER 63 HB2 -0.18 -0.07 0.14 -0.04 3.95 3.80 1npbD1 SER 63 HB3 -0.19 -0.02 -0.00 -0.04 3.93 3.68 1npbD1 ASP 64 H -0.08 0.03 0.11 -0.55 8.40 7.91 1npbD1 ASP 64 HA -0.01 0.20 0.61 -0.75 4.63 4.68 1npbD1 ASP 64 HB2 0.02 -0.14 0.19 -0.04 2.71 2.74 1npbD1 ASP 64 HB3 -0.01 0.07 0.08 -0.04 2.70 2.79 1npbD1 TYR 65 H 0.13 0.09 0.13 -0.55 8.29 8.09 1npbD1 TYR 65 HA -0.05 0.17 0.05 -0.75 4.56 3.98 1npbD1 TYR 65 HB2 0.02 0.01 0.08 -0.04 3.06 3.13 1npbD1 TYR 65 HB3 0.04 -0.03 0.00 -0.04 2.98 2.94 1npbD1 TYR 65 HD2 0.15 0.02 -0.06 -0.04 7.15 7.22 1npbD1 TYR 65 HE2 0.10 -0.01 -0.06 -0.04 6.85 6.84 1npbD1 THR 66 H -0.03 -0.06 -0.39 -0.55 8.28 7.25 1npbD1 THR 66 HA -0.12 -0.03 0.41 -0.75 4.39 3.89 1npbD1 THR 66 HB -0.13 0.04 0.05 -0.04 4.32 4.24 1npbD1 THR 66 HG23 -0.10 0.00 -0.07 -0.04 1.22 1.01 1npbD1 HIS 67 H -0.43 0.16 0.27 -0.55 8.41 7.86 1npbD1 HIS 67 HA -0.94 0.14 0.66 -0.75 4.63 3.74 1npbD1 HIS 67 HB2 -0.20 0.02 -0.11 -0.04 3.26 2.94 1npbD1 HIS 67 HB3 -0.53 0.19 -0.35 -0.04 3.20 2.46 1npbD1 HIS 67 HD2 0.17 -0.03 -0.44 -0.04 6.97 6.62 1npbD1 HIS 67 HE1 -0.41 -0.06 -0.08 -0.04 7.75 7.16 1npbD1 TYR 68 H -0.10 0.64 0.27 -0.55 8.29 8.55 1npbD1 TYR 68 HA -0.14 0.10 0.94 -0.75 4.56 4.71 1npbD1 TYR 68 HB2 0.24 -0.02 0.06 -0.04 3.06 3.31 1npbD1 TYR 68 HB3 -0.10 -0.01 0.00 -0.04 2.98 2.84 1npbD1 TYR 68 HD2 0.06 0.04 -0.12 -0.04 7.15 7.08 1npbD1 TYR 68 HE2 0.02 -0.05 -0.08 -0.04 6.85 6.70 1npbD1 ALA 69 H -0.12 0.16 0.15 -0.55 8.40 8.05 1npbD1 ALA 69 HA 0.19 0.27 0.95 -0.75 4.34 4.99 1npbD1 ALA 69 HB3 0.07 -0.01 -0.10 -0.04 1.41 1.33 1npbD1 PHE 70 H 0.40 0.72 0.41 -0.55 8.34 9.33 1npbD1 PHE 70 HA 0.18 0.09 0.97 -0.75 4.62 5.10 1npbD1 PHE 70 HB2 0.24 0.02 0.15 -0.04 3.15 3.52 1npbD1 PHE 70 HB3 0.19 0.05 0.03 -0.04 3.06 3.29 1npbD1 PHE 70 HD2 0.24 0.06 0.01 -0.04 7.28 7.55 1npbD1 PHE 70 HE2 0.33 0.01 -0.09 -0.04 7.38 7.59 1npbD1 PHE 70 HZ 0.44 -0.03 -0.12 -0.04 7.32 7.56 1npbD1 THR 71 H 0.20 0.10 0.17 -0.55 8.28 8.20 1npbD1 THR 71 HA 0.16 0.43 0.83 -0.75 4.39 5.06 1npbD1 THR 71 HB 0.13 -0.04 0.12 -0.04 4.32 4.49 1npbD1 THR 71 HG23 0.07 -0.01 -0.02 -0.04 1.22 1.21 1npbD1 VAL 72 H 0.14 0.42 0.26 -0.55 8.24 8.51 1npbD1 VAL 72 HA 0.11 0.21 0.75 -0.75 4.13 4.44 1npbD1 VAL 72 HB 0.09 -0.05 0.02 -0.04 2.12 2.14 1npbD1 VAL 72 HG13 0.13 0.04 -0.15 -0.04 0.97 0.95 1npbD1 VAL 72 HG23 0.27 0.01 -0.23 -0.04 0.95 0.96 1npbD1 ALA 73 H 0.06 0.17 0.10 -0.55 8.40 8.18 1npbD1 ALA 73 HA 0.03 0.11 0.64 -0.75 4.34 4.36 1npbD1 ALA 73 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 1npbD1 GLU 74 H 0.01 0.18 0.19 -0.55 8.60 8.43 1npbD1 GLU 74 HA -0.01 0.10 0.42 -0.75 4.29 4.05 1npbD1 GLU 74 HB2 -0.02 0.01 0.19 -0.04 2.09 2.22 1npbD1 GLU 74 HB3 -0.00 0.01 0.08 -0.04 1.99 2.04 1npbD1 GLU 74 HG2 -0.02 0.03 -0.06 -0.04 2.34 2.25 1npbD1 GLU 74 HG3 -0.07 -0.00 0.09 -0.04 2.34 2.32 1npbD1 GLU 75 H 0.02 0.08 -0.19 -0.55 8.60 7.97 1npbD1 GLU 75 HA 0.03 0.14 0.43 -0.75 4.29 4.13 1npbD1 GLU 75 HB2 0.01 0.07 -0.01 -0.04 2.09 2.11 1npbD1 GLU 75 HB3 0.01 0.05 0.09 -0.04 1.99 2.10 1npbD1 GLU 75 HG2 0.01 0.06 0.03 -0.04 2.34 2.39 1npbD1 GLU 75 HG3 0.01 -0.20 0.09 -0.04 2.34 2.20 1npbD1 ASP 76 H 0.05 0.31 -0.56 -0.55 8.40 7.65 1npbD1 ASP 76 HA -0.01 0.18 0.61 -0.75 4.63 4.66 1npbD1 ASP 76 HB2 0.04 -0.04 0.11 -0.04 2.71 2.78 1npbD1 ASP 76 HB3 0.00 0.04 0.05 -0.04 2.70 2.75 1npbD1 PHE 77 H 0.17 0.32 -0.25 -0.55 8.34 8.03 1npbD1 PHE 77 HA -0.06 0.02 0.18 -0.75 4.62 4.01 1npbD1 PHE 77 HB2 -0.02 0.03 0.02 -0.04 3.15 3.13 1npbD1 PHE 77 HB3 -0.03 0.06 0.12 -0.04 3.06 3.17 1npbD1 PHE 77 HD2 -0.01 -0.01 -0.19 -0.04 7.28 7.03 1npbD1 PHE 77 HE2 0.06 0.09 -0.22 -0.04 7.38 7.27 1npbD1 PHE 77 HZ 0.11 0.08 -0.52 -0.04 7.32 6.95 1npbD1 GLU 78 H 0.13 0.17 -0.07 -0.55 8.60 8.28 1npbD1 GLU 78 HA -0.23 0.04 0.47 -0.75 4.29 3.81 1npbD1 GLU 78 HB2 0.00 0.06 0.09 -0.04 2.09 2.20 1npbD1 GLU 78 HB3 -0.05 0.01 -0.01 -0.04 1.99 1.90 1npbD1 GLU 78 HG2 0.13 0.00 0.04 -0.04 2.34 2.46 1npbD1 GLU 78 HG3 0.04 0.03 0.01 -0.04 2.34 2.38 1npbD1 PRO 79 HA -0.12 0.02 0.44 -0.51 4.44 4.26 1npbD1 PRO 79 HB2 -0.08 0.09 0.04 -0.04 2.28 2.29 1npbD1 PRO 79 HB3 -0.08 0.02 0.07 -0.04 2.02 1.99 1npbD1 PRO 79 HG2 -0.04 0.14 0.09 -0.04 2.03 2.19 1npbD1 PRO 79 HG3 -0.05 0.00 0.05 -0.04 2.03 2.00 1npbD1 PRO 79 HD2 -0.03 0.06 -0.35 -0.04 3.68 3.31 1npbD1 PRO 79 HD3 -0.03 0.04 0.05 -0.04 3.65 3.67 1npbD1 LEU 80 H -0.20 0.63 -0.22 -0.55 8.37 8.04 1npbD1 LEU 80 HA -0.23 0.07 0.63 -0.75 4.35 4.06 1npbD1 LEU 80 HB2 -0.21 0.14 0.11 -0.04 1.64 1.64 1npbD1 LEU 80 HB3 -0.28 -0.04 -0.06 -0.04 1.64 1.22 1npbD1 LEU 80 HG -0.15 0.04 0.01 -0.04 1.64 1.49 1npbD1 LEU 80 HD13 -0.11 0.00 -0.04 -0.04 0.93 0.74 1npbD1 LEU 80 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.75 1npbD1 SER 81 H -0.62 0.71 0.09 -0.55 8.46 8.10 1npbD1 SER 81 HA -1.50 -0.03 0.44 -0.75 4.49 2.64 1npbD1 SER 81 HB2 -0.57 0.14 0.26 -0.04 3.95 3.74 1npbD1 SER 81 HB3 -0.73 -0.05 0.03 -0.04 3.93 3.14 1npbD1 GLN 82 H -0.32 0.69 -0.15 -0.55 8.47 8.14 1npbD1 GLN 82 HA -0.19 0.00 0.32 -0.75 4.36 3.74 1npbD1 GLN 82 HB2 -0.16 0.10 0.09 -0.04 2.15 2.13 1npbD1 GLN 82 HB3 -0.12 0.00 -0.04 -0.04 2.02 1.83 1npbD1 GLN 82 HG2 -0.12 -0.03 -0.03 -0.04 2.40 2.18 1npbD1 GLN 82 HG3 -0.10 -0.02 -0.04 -0.04 2.39 2.18 1npbD1 GLN 82 HE21 -0.04 -0.00 -0.02 -0.04 6.97 6.86 1npbD1 GLN 82 HE22 -0.05 -0.02 -0.03 -0.04 7.69 7.55 1npbD1 ARG 83 H -0.23 0.49 -0.15 -0.55 8.46 8.02 1npbD1 ARG 83 HA -0.13 0.00 0.44 -0.75 4.34 3.90 1npbD1 ARG 83 HB2 -0.14 -0.04 0.13 -0.04 1.90 1.82 1npbD1 ARG 83 HB3 -0.20 0.08 0.26 -0.04 1.80 1.90 1npbD1 ARG 83 HG2 -0.16 -0.03 -0.20 -0.04 1.67 1.24 1npbD1 ARG 83 HG3 -0.13 -0.04 0.02 -0.04 1.67 1.48 1npbD1 ARG 83 HD2 -0.15 -0.06 0.02 -0.04 3.22 2.98 1npbD1 ARG 83 HD3 -0.22 -0.00 -0.02 -0.04 3.22 2.94 1npbD1 LEU 84 H -0.31 0.59 -0.17 -0.55 8.37 7.93 1npbD1 LEU 84 HA -0.20 0.03 0.44 -0.75 4.35 3.87 1npbD1 LEU 84 HB2 -0.46 0.27 0.17 -0.04 1.64 1.58 1npbD1 LEU 84 HB3 -0.18 -0.05 -0.08 -0.04 1.64 1.29 1npbD1 LEU 84 HG -0.61 -0.06 -0.06 -0.04 1.64 0.87 1npbD1 LEU 84 HD13 -0.38 0.00 -0.10 -0.04 0.93 0.41 1npbD1 LEU 84 HD23 -0.74 -0.01 -0.13 -0.04 0.89 -0.02 1npbD1 GLU 85 H -0.19 0.68 -0.00 -0.55 8.60 8.54 1npbD1 GLU 85 HA 0.06 0.04 0.49 -0.75 4.29 4.12 1npbD1 GLU 85 HB2 -0.09 0.08 0.16 -0.04 2.09 2.21 1npbD1 GLU 85 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.92 1npbD1 GLU 85 HG2 0.15 -0.04 0.03 -0.04 2.34 2.43 1npbD1 GLU 85 HG3 -0.07 0.16 0.07 -0.04 2.34 2.46 1npbD1 GLN 86 H -0.08 0.56 -0.22 -0.55 8.47 8.18 1npbD1 GLN 86 HA -0.03 0.02 0.44 -0.75 4.36 4.04 1npbD1 GLN 86 HB2 -0.07 0.14 0.13 -0.04 2.15 2.31 1npbD1 GLN 86 HB3 -0.04 -0.06 0.08 -0.04 2.02 1.95 1npbD1 GLN 86 HG2 -0.04 -0.06 0.04 -0.04 2.40 2.30 1npbD1 GLN 86 HG3 -0.05 -0.02 0.03 -0.04 2.39 2.31 1npbD1 GLN 86 HE21 -0.05 -0.05 -0.03 -0.04 6.97 6.80 1npbD1 GLN 86 HE22 -0.04 -0.03 -0.01 -0.04 7.69 7.56 1npbD1 ALA 87 H -0.06 0.23 -0.52 -0.55 8.40 7.50 1npbD1 ALA 87 HA -0.03 0.10 0.75 -0.75 4.34 4.41 1npbD1 ALA 87 HB3 -0.07 -0.00 0.13 -0.04 1.41 1.43 1npbD1 GLY 88 H 0.01 0.45 -0.38 -0.55 8.43 7.96 1npbD1 GLY 88 HA2 0.04 0.03 0.28 -0.51 4.01 3.85 1npbD1 GLY 88 HA3 0.04 0.04 0.53 -0.51 4.01 4.10 1npbD1 VAL 89 H 0.07 0.26 -0.18 -0.55 8.24 7.85 1npbD1 VAL 89 HA 0.22 -0.01 0.41 -0.75 4.13 3.99 1npbD1 VAL 89 HB 0.07 0.36 0.03 -0.04 2.12 2.54 1npbD1 VAL 89 HG13 0.22 -0.04 -0.32 -0.04 0.97 0.79 1npbD1 VAL 89 HG23 0.25 0.01 -0.02 -0.04 0.95 1.15 1npbD1 THR 90 H 0.22 0.13 0.15 -0.55 8.28 8.23 1npbD1 THR 90 HA 0.13 0.17 0.88 -0.75 4.39 4.82 1npbD1 THR 90 HB 0.20 -0.07 0.16 -0.04 4.32 4.57 1npbD1 THR 90 HG23 0.17 -0.00 -0.16 -0.04 1.22 1.18 1npbD1 ILE 91 H 0.10 0.21 0.13 -0.55 8.25 8.14 1npbD1 ILE 91 HA 0.01 0.24 0.98 -0.75 4.18 4.65 1npbD1 ILE 91 HB 0.01 -0.03 0.17 -0.04 1.89 2.00 1npbD1 ILE 91 HG12 -0.44 -0.02 -0.03 -0.04 1.49 0.95 1npbD1 ILE 91 HG13 0.03 -0.03 -0.18 -0.04 1.21 1.00 1npbD1 ILE 91 HG23 -0.16 0.00 -0.04 -0.04 0.93 0.69 1npbD1 ILE 91 HD13 0.16 -0.00 0.01 -0.04 0.88 1.00 1npbD1 TRP 92 H 0.01 0.32 0.08 -0.55 7.97 7.83 1npbD1 TRP 92 HA -0.01 0.17 0.76 -0.75 4.62 4.80 1npbD1 TRP 92 HB2 -0.04 0.00 0.05 -0.04 3.23 3.21 1npbD1 TRP 92 HB3 -0.01 -0.01 -0.09 -0.04 3.23 3.09 1npbD1 TRP 92 HD1 -0.01 -0.10 -0.45 -0.04 7.22 6.62 1npbD1 TRP 92 HE1 -0.04 0.51 0.14 -0.04 10.20 10.77 1npbD1 TRP 92 HE3 -0.08 0.00 -0.19 -0.04 7.59 7.28 1npbD1 TRP 92 HZ2 -0.22 -0.01 -0.24 -0.04 7.44 6.94 1npbD1 TRP 92 HZ3 -0.05 -0.03 -0.12 -0.04 7.13 6.89 1npbD1 TRP 92 HH2 -1.09 -0.00 -0.14 -0.04 7.19 5.92 1npbD1 LYS 93 H -0.50 0.30 0.03 -0.55 8.42 7.70 1npbD1 LYS 93 HA -0.28 0.13 0.66 -0.75 4.32 4.08 1npbD1 LYS 93 HB2 -1.26 0.09 -0.30 -0.04 1.87 0.37 1npbD1 LYS 93 HB3 -1.79 -0.09 -0.12 -0.04 1.79 -0.25 1npbD1 LYS 93 HG2 -0.53 0.11 -0.04 -0.04 1.46 0.95 1npbD1 LYS 93 HG3 -0.41 0.02 0.01 -0.04 1.46 1.03 1npbD1 LYS 93 HD2 -2.14 -0.02 -0.16 -0.04 1.69 -0.66 1npbD1 LYS 93 HD3 -1.42 -0.04 -0.23 -0.04 1.68 -0.06 1npbD1 LYS 93 HE2 -0.08 0.04 -0.06 -0.04 2.99 2.85 1npbD1 LYS 93 HE3 -0.23 -0.04 -0.07 -0.04 2.99 2.61 1npbD1 GLN 94 H -0.20 0.17 0.08 -0.55 8.47 7.98 1npbD1 GLN 94 HA -0.05 0.13 0.86 -0.75 4.36 4.55 1npbD1 GLN 94 HB2 -0.04 0.02 0.04 -0.04 2.15 2.12 1npbD1 GLN 94 HB3 -0.07 -0.03 0.05 -0.04 2.02 1.94 1npbD1 GLN 94 HG2 0.00 0.20 -0.45 -0.04 2.40 2.11 1npbD1 GLN 94 HG3 0.02 -0.03 0.04 -0.04 2.39 2.37 1npbD1 GLN 94 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 1npbD1 GLN 94 HE22 0.02 0.13 0.00 -0.04 7.69 7.80 1npbD1 ASN 95 H 0.10 0.18 0.12 -0.55 8.53 8.38 1npbD1 ASN 95 HA 0.18 -0.02 0.52 -0.75 4.76 4.68 1npbD1 ASN 95 HB2 0.28 0.26 0.16 -0.04 2.88 3.54 1npbD1 ASN 95 HB3 0.16 0.00 0.16 -0.04 2.79 3.07 1npbD1 ASN 95 HD21 0.09 0.19 -0.33 -0.04 7.03 6.94 1npbD1 ASN 95 HD22 0.13 0.01 -0.00 -0.04 7.74 7.84 1npbD1 LYS 96 H 0.03 -0.02 0.20 -0.55 8.42 8.08 1npbD1 LYS 96 HA 0.02 0.22 0.83 -0.75 4.32 4.64 1npbD1 LYS 96 HB2 -0.04 0.03 0.07 -0.04 1.87 1.90 1npbD1 LYS 96 HB3 -0.01 -0.01 -0.05 -0.04 1.79 1.69 1npbD1 LYS 96 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 1npbD1 LYS 96 HG3 -0.01 0.07 -0.13 -0.04 1.46 1.34 1npbD1 LYS 96 HD2 -0.06 0.02 -0.02 -0.04 1.69 1.59 1npbD1 LYS 96 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.57 1npbD1 LYS 96 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 1npbD1 LYS 96 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1npbD1 SER 97 H 0.06 -0.01 0.11 -0.55 8.46 8.07 1npbD1 SER 97 HA 0.07 0.15 0.58 -0.75 4.49 4.53 1npbD1 GLU 98 H 0.05 0.41 0.11 -0.55 8.60 8.63 1npbD1 GLU 98 HA 0.04 0.10 0.16 -0.75 4.29 3.83 1npbD1 GLY 99 H 0.08 1.04 0.72 -0.55 8.43 9.72 1npbD1 GLY 99 HA2 -0.01 0.12 0.66 -0.51 4.01 4.27 1npbD1 GLY 99 HA3 0.06 -0.02 0.41 -0.51 4.01 3.95 1npbD1 ALA 100 H -0.15 0.21 0.14 -0.55 8.40 8.05 1npbD1 ALA 100 HA -0.23 0.24 1.01 -0.75 4.34 4.61 1npbD1 ALA 100 HB3 -0.93 -0.01 0.04 -0.04 1.41 0.48 1npbD1 SER 101 H 0.11 0.28 0.08 -0.55 8.46 8.39 1npbD1 SER 101 HA 0.23 0.41 0.98 -0.75 4.49 5.36 1npbD1 SER 101 HB2 0.18 -0.07 -0.03 -0.04 3.95 3.99 1npbD1 SER 101 HB3 -0.45 0.02 -0.10 -0.04 3.93 3.36 1npbD1 PHE 102 H 0.23 0.62 0.30 -0.55 8.34 8.93 1npbD1 PHE 102 HA 0.06 0.14 0.86 -0.75 4.62 4.92 1npbD1 PHE 102 HB2 -0.16 0.01 -0.05 -0.04 3.15 2.91 1npbD1 PHE 102 HB3 -0.02 -0.07 0.17 -0.04 3.06 3.09 1npbD1 PHE 102 HD2 -0.07 -0.03 -0.05 -0.04 7.28 7.09 1npbD1 PHE 102 HE2 -0.26 0.01 -0.09 -0.04 7.38 6.99 1npbD1 PHE 102 HZ -0.08 0.04 -0.13 -0.04 7.32 7.11 1npbD1 TYR 103 H -0.31 0.27 0.13 -0.55 8.29 7.83 1npbD1 TYR 103 HA -0.10 0.27 0.96 -0.75 4.56 4.93 1npbD1 TYR 103 HB2 -1.07 -0.03 0.20 -0.04 3.06 2.12 1npbD1 TYR 103 HB3 -2.39 0.10 -0.01 -0.04 2.98 0.63 1npbD1 TYR 103 HD2 -0.45 0.10 -0.18 -0.04 7.15 6.58 1npbD1 TYR 103 HE2 -0.12 -0.02 -0.19 -0.04 6.85 6.48 1npbD1 PHE 104 H 0.21 0.46 0.17 -0.55 8.34 8.63 1npbD1 PHE 104 HA 0.16 0.24 1.05 -0.75 4.62 5.32 1npbD1 PHE 104 HB2 0.13 0.04 -0.10 -0.04 3.15 3.18 1npbD1 PHE 104 HB3 -0.31 -0.06 -0.39 -0.04 3.06 2.26 1npbD1 PHE 104 HD2 0.21 0.08 -0.22 -0.04 7.28 7.30 1npbD1 PHE 104 HE2 0.16 -0.02 -0.22 -0.04 7.38 7.26 1npbD1 PHE 104 HZ -0.08 0.01 -0.14 -0.04 7.32 7.07 1npbD1 LEU 105 H 0.37 0.46 0.29 -0.55 8.37 8.95 1npbD1 LEU 105 HA 0.00 0.27 0.88 -0.75 4.35 4.74 1npbD1 LEU 105 HB2 0.19 -0.08 0.11 -0.04 1.64 1.83 1npbD1 LEU 105 HB3 0.06 -0.02 0.03 -0.04 1.64 1.67 1npbD1 LEU 105 HG 0.26 0.02 -0.10 -0.04 1.64 1.78 1npbD1 LEU 105 HD13 0.12 -0.01 -0.01 -0.04 0.93 0.98 1npbD1 LEU 105 HD23 -0.30 0.05 -0.17 -0.04 0.89 0.43 1npbD1 ASP 106 H 0.00 0.48 0.19 -0.55 8.40 8.53 1npbD1 ASP 106 HA -0.83 0.20 0.70 -0.75 4.63 3.94 1npbD1 ASP 106 HB2 -0.26 0.05 0.09 -0.04 2.71 2.55 1npbD1 ASP 106 HB3 0.16 0.14 0.09 -0.04 2.70 3.04 1npbD1 PRO 107 HA -0.06 0.17 0.27 -0.51 4.44 4.31 1npbD1 PRO 107 HB2 -0.01 -0.07 -0.04 -0.04 2.28 2.12 1npbD1 PRO 107 HB3 -0.02 0.07 0.04 -0.04 2.02 2.06 1npbD1 PRO 107 HG2 -0.09 0.01 -0.07 -0.04 2.03 1.84 1npbD1 PRO 107 HG3 -0.35 0.13 0.04 -0.04 2.03 1.81 1npbD1 PRO 107 HD2 -0.25 0.04 0.14 -0.04 3.68 3.57 1npbD1 PRO 107 HD3 -2.15 0.18 0.20 -0.04 3.65 1.84 1npbD1 ASP 108 H 0.05 0.03 -0.30 -0.55 8.40 7.64 1npbD1 ASP 108 HA 0.14 0.19 0.75 -0.75 4.63 4.95 1npbD1 ASP 108 HB2 0.06 -0.02 0.04 -0.04 2.71 2.75 1npbD1 ASP 108 HB3 -0.11 0.18 0.09 -0.04 2.70 2.83 1npbD1 GLY 109 H 0.03 0.53 -0.27 -0.55 8.43 8.16 1npbD1 GLY 109 HA2 -0.10 0.05 0.26 -0.51 4.01 3.71 1npbD1 GLY 109 HA3 -0.42 0.28 0.76 -0.51 4.01 4.12 1npbD1 HIS 110 H -0.05 -0.10 -0.15 -0.55 8.41 7.56 1npbD1 HIS 110 HA -0.04 0.13 0.49 -0.75 4.63 4.45 1npbD1 HIS 110 HB2 0.18 -0.14 0.07 -0.04 3.26 3.34 1npbD1 HIS 110 HB3 0.31 0.09 -0.06 -0.04 3.20 3.49 1npbD1 HIS 110 HD2 0.08 -0.17 -0.05 -0.04 6.97 6.79 1npbD1 HIS 110 HE1 0.00 -0.04 0.07 -0.04 7.75 7.73 1npbD1 LYS 111 H -0.16 0.17 0.22 -0.55 8.42 8.09 1npbD1 LYS 111 HA -0.56 0.10 0.54 -0.75 4.32 3.64 1npbD1 LYS 111 HB2 -0.64 0.16 0.28 -0.04 1.87 1.63 1npbD1 LYS 111 HB3 -1.27 -0.03 0.02 -0.04 1.79 0.47 1npbD1 LYS 111 HG2 -1.84 -0.07 -0.02 -0.04 1.46 -0.51 1npbD1 LYS 111 HG3 -0.71 0.09 0.07 -0.04 1.46 0.86 1npbD1 LYS 111 HD2 -0.74 0.19 -0.00 -0.04 1.69 1.10 1npbD1 LYS 111 HD3 -2.14 -0.09 -0.08 -0.04 1.68 -0.68 1npbD1 LYS 111 HE2 -0.60 -0.12 0.00 -0.04 2.99 2.23 1npbD1 LYS 111 HE3 -0.47 -0.04 0.05 -0.04 2.99 2.50 1npbD1 LEU 112 H 0.02 0.70 0.48 -0.55 8.37 9.03 1npbD1 LEU 112 HA 0.27 0.21 1.06 -0.75 4.35 5.14 1npbD1 LEU 112 HB2 -1.16 0.00 -0.04 -0.04 1.64 0.40 1npbD1 LEU 112 HB3 -0.00 -0.03 0.10 -0.04 1.64 1.67 1npbD1 LEU 112 HG -0.08 0.16 -0.12 -0.04 1.64 1.56 1npbD1 LEU 112 HD13 -0.24 -0.03 -0.17 -0.04 0.93 0.45 1npbD1 LEU 112 HD23 0.59 -0.01 -0.33 -0.04 0.89 1.10 1npbD1 GLU 113 H 0.37 0.50 0.40 -0.55 8.60 9.33 1npbD1 GLU 113 HA 0.16 0.28 0.87 -0.75 4.29 4.84 1npbD1 GLU 113 HB2 0.13 0.07 -0.17 -0.04 2.09 2.08 1npbD1 GLU 113 HB3 0.30 -0.07 -0.22 -0.04 1.99 1.96 1npbD1 GLU 113 HG2 0.11 -0.10 -0.59 -0.04 2.34 1.71 1npbD1 GLU 113 HG3 -0.43 0.02 -0.15 -0.04 2.34 1.73 1npbD1 LEU 114 H 0.37 0.68 0.38 -0.55 8.37 9.26 1npbD1 LEU 114 HA 0.40 0.24 1.00 -0.75 4.35 5.24 1npbD1 LEU 114 HB2 0.35 -0.10 0.15 -0.04 1.64 2.00 1npbD1 LEU 114 HB3 0.29 -0.00 0.00 -0.04 1.64 1.90 1npbD1 LEU 114 HG 0.44 0.01 -0.03 -0.04 1.64 2.01 1npbD1 LEU 114 HD13 -0.19 0.00 -0.11 -0.04 0.93 0.59 1npbD1 LEU 114 HD23 0.29 0.02 -0.08 -0.04 0.89 1.08 1npbD1 HIS 115 H 0.31 0.80 0.29 -0.55 8.41 9.27 1npbD1 HIS 115 HA 0.09 0.34 1.06 -0.75 4.63 5.37 1npbD1 HIS 115 HB2 0.08 -0.04 -0.27 -0.04 3.26 2.99 1npbD1 HIS 115 HB3 0.09 -0.04 -0.14 -0.04 3.20 3.06 1npbD1 HIS 115 HD2 0.05 0.04 -0.22 -0.04 6.97 6.79 1npbD1 HIS 115 HE1 0.03 -0.10 -0.03 -0.04 7.75 7.60 1npbD1 VAL 116 H -0.46 0.56 0.31 -0.55 8.24 8.10 1npbD1 VAL 116 HA -0.13 0.16 0.92 -0.75 4.13 4.32 1npbD1 VAL 116 HB -0.38 -0.01 0.22 -0.04 2.12 1.91 1npbD1 VAL 116 HG13 -0.14 -0.02 -0.05 -0.04 0.97 0.72 1npbD1 VAL 116 HG23 -0.16 0.04 -0.14 -0.04 0.95 0.66 1npbD1 GLY 117 H -0.11 0.11 0.09 -0.55 8.43 7.98 1npbD1 GLY 117 HA2 -0.06 -0.09 0.42 -0.51 4.01 3.78 1npbD1 GLY 117 HA3 -0.14 0.29 0.97 -0.51 4.01 4.62 1npbD1 SER 118 H 0.02 0.07 0.18 -0.55 8.46 8.19 1npbD1 SER 118 HA 0.07 0.24 0.62 -0.75 4.49 4.67 1npbD1 SER 118 HB2 0.04 -0.03 0.18 -0.04 3.95 4.10 1npbD1 SER 118 HB3 0.03 0.13 0.13 -0.04 3.93 4.18 1npbD1 LEU 119 H 0.06 0.23 0.18 -0.55 8.37 8.30 1npbD1 LEU 119 HA 0.07 0.14 0.53 -0.75 4.35 4.34 1npbD1 LEU 119 HB2 0.05 0.09 0.15 -0.04 1.64 1.89 1npbD1 LEU 119 HB3 0.04 -0.03 0.15 -0.04 1.64 1.76 1npbD1 LEU 119 HG 0.05 -0.02 -0.22 -0.04 1.64 1.41 1npbD1 LEU 119 HD13 0.06 0.01 0.04 -0.04 0.93 1.00 1npbD1 LEU 119 HD23 0.04 0.02 0.00 -0.04 0.89 0.91 1npbD1 ALA 120 H 0.04 0.08 -0.12 -0.55 8.40 7.86 1npbD1 ALA 120 HA 0.03 0.13 0.42 -0.75 4.34 4.17 1npbD1 ALA 120 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 1npbD1 ALA 121 H 0.04 -0.02 -0.20 -0.55 8.40 7.67 1npbD1 ALA 121 HA 0.02 0.10 0.51 -0.75 4.34 4.21 1npbD1 ALA 121 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 1npbD1 ARG 122 H 0.08 0.57 -0.14 -0.55 8.46 8.42 1npbD1 ARG 122 HA 0.08 0.04 0.40 -0.75 4.34 4.11 1npbD1 ARG 122 HB2 0.12 0.03 0.05 -0.04 1.90 2.06 1npbD1 ARG 122 HB3 0.09 0.06 0.19 -0.04 1.80 2.10 1npbD1 ARG 122 HG2 0.11 -0.00 -0.04 -0.04 1.67 1.69 1npbD1 ARG 122 HG3 0.09 0.00 -0.25 -0.04 1.67 1.48 1npbD1 ARG 122 HD2 0.18 0.01 -0.04 -0.04 3.22 3.34 1npbD1 ARG 122 HD3 0.10 -0.04 0.07 -0.04 3.22 3.31 1npbD1 LEU 123 H 0.06 0.75 0.01 -0.55 8.37 8.64 1npbD1 LEU 123 HA 0.11 0.02 0.47 -0.75 4.35 4.19 1npbD1 LEU 123 HB2 0.05 0.04 0.12 -0.04 1.64 1.81 1npbD1 LEU 123 HB3 0.07 -0.02 0.01 -0.04 1.64 1.66 1npbD1 LEU 123 HG 0.08 0.06 0.04 -0.04 1.64 1.77 1npbD1 LEU 123 HD13 0.08 -0.02 -0.03 -0.04 0.93 0.92 1npbD1 LEU 123 HD23 0.17 -0.01 0.01 -0.04 0.89 1.02 1npbD1 ALA 124 H 0.01 0.41 -0.34 -0.55 8.40 7.93 1npbD1 ALA 124 HA -0.06 0.05 0.47 -0.75 4.34 4.05 1npbD1 ALA 124 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.43 1npbD1 ALA 125 H 0.01 0.53 -0.05 -0.55 8.40 8.34 1npbD1 ALA 125 HA 0.00 0.02 0.52 -0.75 4.34 4.13 1npbD1 ALA 125 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 1npbD1 CYS 126 H 0.00 0.56 -0.10 -0.55 8.50 8.41 1npbD1 CYS 126 HA -0.13 0.16 0.06 -0.75 4.58 3.93 1npbD1 CYS 126 HB2 0.15 0.06 0.06 -0.04 2.97 3.20 1npbD1 CYS 126 HB3 -0.06 -0.09 -0.03 -0.04 2.97 2.75 1npbD1 ARG 127 H -0.06 0.33 -0.47 -0.55 8.46 7.71 1npbD1 ARG 127 HA -0.18 -0.01 0.35 -0.75 4.34 3.74 1npbD1 ARG 127 HB2 -0.17 0.12 0.13 -0.04 1.90 1.94 1npbD1 ARG 127 HB3 -0.22 -0.05 0.01 -0.04 1.80 1.50 1npbD1 ARG 127 HG2 -1.25 -0.06 -0.01 -0.04 1.67 0.31 1npbD1 ARG 127 HG3 -0.41 0.05 0.03 -0.04 1.67 1.29 1npbD1 ARG 127 HD2 -0.32 -0.02 -0.00 -0.04 3.22 2.84 1npbD1 ARG 127 HD3 -0.53 0.01 0.01 -0.04 3.22 2.67 1npbD1 GLU 128 H -0.03 0.39 -0.34 -0.55 8.60 8.06 1npbD1 GLU 128 HA -0.02 0.02 0.43 -0.75 4.29 3.96 1npbD1 GLU 128 HB2 -0.01 0.08 0.12 -0.04 2.09 2.25 1npbD1 GLU 128 HB3 -0.01 -0.08 0.06 -0.04 1.99 1.92 1npbD1 GLU 128 HG2 -0.03 0.28 0.10 -0.04 2.34 2.64 1npbD1 GLU 128 HG3 -0.02 -0.09 0.02 -0.04 2.34 2.21 1npbD1 LYS 129 H -0.00 0.39 -0.21 -0.55 8.42 8.04 1npbD1 LYS 129 HA 0.02 0.15 0.67 -0.75 4.32 4.41 1npbD1 LYS 129 HB2 0.03 -0.05 0.04 -0.04 1.87 1.84 1npbD1 LYS 129 HB3 0.05 -0.04 0.05 -0.04 1.79 1.80 1npbD1 LYS 129 HG2 0.02 0.11 0.08 -0.04 1.46 1.63 1npbD1 LYS 129 HG3 0.02 -0.04 -0.22 -0.04 1.46 1.17 1npbD1 LYS 129 HD2 0.04 -0.05 -0.02 -0.04 1.69 1.62 1npbD1 LYS 129 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.66 1npbD1 LYS 129 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 1npbD1 LYS 129 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 1npbD1 PRO 130 HA -0.13 -0.04 0.54 -0.51 4.44 4.30 1npbD1 PRO 130 HB2 0.04 0.01 -0.02 -0.04 2.28 2.28 1npbD1 PRO 130 HB3 0.19 0.03 0.05 -0.04 2.02 2.25 1npbD1 PRO 130 HG2 0.05 -0.06 0.02 -0.04 2.03 2.00 1npbD1 PRO 130 HG3 0.10 0.03 0.02 -0.04 2.03 2.14 1npbD1 PRO 130 HD2 0.04 0.03 0.04 -0.04 3.68 3.75 1npbD1 PRO 130 HD3 0.04 0.31 -0.31 -0.04 3.65 3.65 1npbD1 TYR 131 H -0.26 0.04 0.15 -0.55 8.29 7.66 1npbD1 TYR 131 HA 0.00 0.08 0.51 -0.75 4.56 4.40 1npbD1 TYR 131 HB2 -0.04 -0.03 -0.03 -0.04 3.06 2.92 1npbD1 TYR 131 HB3 -0.02 0.04 0.06 -0.04 2.98 3.02 1npbD1 TYR 131 HD2 -0.01 0.03 -0.04 -0.04 7.15 7.09 1npbD1 TYR 131 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.80 1npbD1 ALA 132 H 0.10 0.10 0.13 -0.55 8.40 8.18 1npbD1 ALA 132 HA 0.04 0.04 0.50 -0.75 4.34 4.16 1npbD1 ALA 132 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 1npbD1 GLY 133 H 0.02 0.14 0.17 -0.55 8.43 8.21 1npbD1 GLY 133 HA2 -0.00 0.01 0.29 -0.51 4.01 3.79 1npbD1 GLY 133 HA3 -0.00 0.05 0.36 -0.51 4.01 3.91 1npbD1 MET 134 H -0.01 0.44 -0.32 -0.55 8.47 8.04 1npbD1 MET 134 HA -0.15 -0.03 0.29 -0.75 4.52 3.88 1npbD1 MET 134 HB2 -0.09 0.08 0.08 -0.04 2.15 2.18 1npbD1 MET 134 HB3 -0.12 0.01 0.03 -0.04 2.03 1.90 1npbD1 MET 134 HG2 -0.81 0.03 -0.14 -0.04 2.63 1.67 1npbD1 MET 134 HG3 -0.87 0.01 -0.15 -0.04 2.56 1.51 1npbD1 MET 134 HE3 -0.25 0.00 -0.04 -0.04 2.10 1.77 1npbD1 VAL 135 H -0.26 0.19 0.19 -0.55 8.24 7.82 1npbD1 VAL 135 HA -0.12 0.12 0.68 -0.75 4.13 4.05 1npbD1 VAL 135 HB -0.08 -0.04 0.09 -0.04 2.12 2.06 1npbD1 VAL 135 HG13 -0.02 -0.02 -0.15 -0.04 0.97 0.74 1npbD1 VAL 135 HG23 -0.03 0.05 -0.14 -0.04 0.95 0.78 1npbD1 PHE 136 H 0.08 0.20 0.07 -0.55 8.34 8.13 1npbD1 PHE 136 HA -0.00 0.09 0.84 -0.75 4.62 4.79 1npbD1 PHE 136 HB2 -0.01 0.03 0.07 -0.04 3.15 3.21 1npbD1 PHE 136 HB3 -0.01 -0.01 -0.01 -0.04 3.06 2.99 1npbD1 PHE 136 HD2 -0.02 -0.02 -0.03 -0.04 7.28 7.17 1npbD1 PHE 136 HE2 -0.05 0.04 -0.09 -0.04 7.38 7.23 1npbD1 PHE 136 HZ -0.10 0.11 -0.44 -0.04 7.32 6.85 1npbD1 THR 137 H 0.10 0.12 0.06 -0.55 8.28 8.01 1npbD1 THR 137 HA 0.07 0.24 0.44 -0.75 4.39 4.39 1npbD1 THR 137 HB 0.03 0.01 0.07 -0.04 4.32 4.39 1npbD1 THR 137 HG23 0.02 0.01 -0.20 -0.04 1.22 1.02