============================================================================= 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. PHE 6 1.000 21.503 29.891 6.722 -99.200 -91.000 TYR 7 0.840 25.290 29.619 0.481 -99.200 -91.000 PHE 22 1.000 23.094 26.531 9.836 -99.200 -91.000 TYR 41 0.840 16.389 27.921 7.712 -99.200 -91.000 TYR 42 0.840 14.599 29.624 15.861 -99.200 -91.000 TYR 43 0.840 11.093 25.064 9.098 -99.200 -91.000 PHE 53 1.000 19.979 18.025 8.093 -99.200 -91.000 TRP 54 1.040 17.745 12.977 3.161 -99.200 -91.000 TRP6 54 1.020 15.682 13.998 2.585 -99.200 -91.000 HIS 57 0.900 31.219 18.255 1.732 -99.200 -91.000 TYR 67 0.840 37.351 17.516 2.719 -99.200 -91.000 PHE 78 1.000 13.166 18.443 10.191 -99.200 -91.000 TYR 91 0.840 13.871 24.595 17.608 -99.200 -91.000 PHE 96 1.000 27.910 19.672 14.103 -99.200 -91.000 HIS 106 0.900 35.808 26.657 7.366 -99.200 -91.000 PHE 113 1.000 14.300 22.102 6.372 -99.200 -91.000 TRP 118 1.040 9.655 14.012 -1.229 -99.200 -91.000 TRP6 118 1.020 11.688 15.213 -1.381 -99.200 -91.000 TYR 121 0.840 9.191 22.749 3.655 -99.200 -91.000 TYR 127 0.840 14.083 35.027 13.183 -99.200 -91.000 PHE 129 1.000 14.886 32.255 1.562 -99.200 -91.000 PHE 135 1.000 29.175 28.744 3.563 -99.200 -91.000 TRP 138 1.040 20.408 34.997 8.261 -99.200 -91.000 TRP6 138 1.020 19.234 37.038 7.985 -99.200 -91.000 TYR 144 0.840 20.830 27.773 20.601 -99.200 -91.000 TRP 151 1.040 25.704 33.886 14.899 -99.200 -91.000 TRP6 151 1.020 27.518 35.356 14.519 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nbcA1 ASN 1 HA 0.05 -0.01 0.22 -0.75 4.76 4.26 1nbcA1 ASN 1 HB2 0.02 -0.04 0.03 -0.04 2.88 2.85 1nbcA1 ASN 1 HB3 0.02 -0.10 -0.20 -0.04 2.79 2.47 1nbcA1 ASN 1 HD21 0.05 0.01 -0.06 -0.04 7.03 6.99 1nbcA1 ASN 1 HD22 0.03 0.08 -0.22 -0.04 7.74 7.59 1nbcA1 LEU 2 H 0.09 0.23 0.15 -0.55 8.37 8.30 1nbcA1 LEU 2 HA -0.01 0.23 1.09 -0.75 4.35 4.90 1nbcA1 LEU 2 HB2 0.07 0.00 -0.11 -0.04 1.64 1.56 1nbcA1 LEU 2 HB3 -0.06 -0.01 -0.13 -0.04 1.64 1.40 1nbcA1 LEU 2 HG 0.01 0.02 -0.35 -0.04 1.64 1.28 1nbcA1 LEU 2 HD13 0.01 -0.01 -0.22 -0.04 0.93 0.67 1nbcA1 LEU 2 HD23 -0.04 0.01 -0.16 -0.04 0.89 0.66 1nbcA1 LYS 3 H -0.13 0.52 0.33 -0.55 8.42 8.58 1nbcA1 LYS 3 HA -0.42 0.14 0.85 -0.75 4.32 4.13 1nbcA1 LYS 3 HB2 -0.04 0.03 -0.07 -0.04 1.87 1.74 1nbcA1 LYS 3 HB3 -0.14 -0.06 0.13 -0.04 1.79 1.68 1nbcA1 LYS 3 HG2 -0.24 0.02 -0.15 -0.04 1.46 1.04 1nbcA1 LYS 3 HG3 -0.05 0.02 0.07 -0.04 1.46 1.45 1nbcA1 LYS 3 HD2 0.01 0.02 -0.04 -0.04 1.69 1.63 1nbcA1 LYS 3 HD3 -0.06 -0.02 -0.08 -0.04 1.68 1.48 1nbcA1 LYS 3 HE2 -0.01 -0.01 -0.09 -0.04 2.99 2.84 1nbcA1 LYS 3 HE3 0.08 0.00 -0.02 -0.04 2.99 3.00 1nbcA1 VAL 4 H -2.24 0.21 0.16 -0.55 8.24 5.82 1nbcA1 VAL 4 HA -0.37 0.27 1.08 -0.75 4.13 4.36 1nbcA1 VAL 4 HB -1.86 0.01 0.08 -0.04 2.12 0.30 1nbcA1 VAL 4 HG13 0.09 -0.00 -0.15 -0.04 0.97 0.87 1nbcA1 VAL 4 HG23 -0.38 -0.01 -0.21 -0.04 0.95 0.30 1nbcA1 GLU 5 H -0.09 0.69 0.37 -0.55 8.60 9.03 1nbcA1 GLU 5 HA 0.15 0.23 0.84 -0.75 4.29 4.76 1nbcA1 GLU 5 HB2 -0.09 -0.01 0.01 -0.04 2.09 1.97 1nbcA1 GLU 5 HB3 0.17 -0.06 -0.25 -0.04 1.99 1.80 1nbcA1 GLU 5 HG2 0.05 -0.02 -0.27 -0.04 2.34 2.06 1nbcA1 GLU 5 HG3 -0.11 -0.07 -0.47 -0.04 2.34 1.65 1nbcA1 PHE 6 H 0.35 0.68 0.43 -0.55 8.34 9.25 1nbcA1 PHE 6 HA 0.28 0.31 1.03 -0.75 4.62 5.49 1nbcA1 PHE 6 HB2 -0.01 0.00 -0.34 -0.04 3.15 2.76 1nbcA1 PHE 6 HB3 0.28 -0.02 -0.05 -0.04 3.06 3.23 1nbcA1 PHE 6 HD2 -0.68 -0.02 -0.18 -0.04 7.28 6.36 1nbcA1 PHE 6 HE2 -0.22 -0.07 -0.11 -0.04 7.38 6.94 1nbcA1 PHE 6 HZ 0.18 -0.09 -0.13 -0.04 7.32 7.24 1nbcA1 TYR 7 H -1.41 0.53 0.38 -0.55 8.29 7.23 1nbcA1 TYR 7 HA -0.58 0.18 0.35 -0.75 4.56 3.76 1nbcA1 TYR 7 HB2 -0.37 0.01 0.14 -0.04 3.06 2.80 1nbcA1 TYR 7 HB3 -0.32 0.20 -0.01 -0.04 2.98 2.81 1nbcA1 TYR 7 HD2 -0.48 0.11 -0.37 -0.04 7.15 6.36 1nbcA1 TYR 7 HE2 -1.04 -0.01 -0.18 -0.04 6.85 5.59 1nbcA1 ASN 8 H -0.33 0.65 0.30 -0.55 8.53 8.60 1nbcA1 ASN 8 HA -0.37 0.26 0.89 -0.75 4.76 4.79 1nbcA1 ASN 8 HB2 -0.33 -0.02 -0.10 -0.04 2.88 2.40 1nbcA1 ASN 8 HB3 0.08 0.05 -0.04 -0.04 2.79 2.83 1nbcA1 ASN 8 HD21 0.25 -0.00 -0.16 -0.04 7.03 7.08 1nbcA1 ASN 8 HD22 0.06 -0.09 -0.14 -0.04 7.74 7.53 1nbcA1 SER 9 H -0.29 0.50 0.21 -0.55 8.46 8.33 1nbcA1 SER 9 HA -0.02 0.22 0.77 -0.75 4.49 4.71 1nbcA1 SER 9 HB2 -0.06 -0.01 0.10 -0.04 3.95 3.94 1nbcA1 SER 9 HB3 -0.31 0.01 0.01 -0.04 3.93 3.61 1nbcA1 ASN 10 H -0.03 0.06 -0.11 -0.55 8.53 7.90 1nbcA1 ASN 10 HA 0.01 0.22 0.85 -0.75 4.76 5.09 1nbcA1 ASN 10 HB2 -0.02 0.03 0.00 -0.04 2.88 2.85 1nbcA1 ASN 10 HB3 -0.01 -0.11 0.19 -0.04 2.79 2.82 1nbcA1 ASN 10 HD21 0.02 -0.10 0.04 -0.04 7.03 6.94 1nbcA1 ASN 10 HD22 -0.01 0.07 0.01 -0.04 7.74 7.77 1nbcA1 PRO 11 HA 0.42 0.16 0.62 -0.51 4.44 5.13 1nbcA1 PRO 11 HB2 0.11 -0.01 0.02 -0.04 2.28 2.37 1nbcA1 PRO 11 HB3 0.09 0.04 -0.03 -0.04 2.02 2.08 1nbcA1 PRO 11 HG2 0.05 -0.00 -0.08 -0.04 2.03 1.95 1nbcA1 PRO 11 HG3 0.03 0.06 -0.02 -0.04 2.03 2.06 1nbcA1 PRO 11 HD2 0.03 0.06 0.16 -0.04 3.68 3.89 1nbcA1 PRO 11 HD3 0.03 0.32 -0.11 -0.04 3.65 3.85 1nbcA1 SER 12 H 0.05 0.07 -0.24 -0.55 8.46 7.79 1nbcA1 SER 12 HA 0.02 -0.01 0.37 -0.75 4.49 4.12 1nbcA1 SER 12 HB2 0.01 -0.00 -0.07 -0.04 3.95 3.85 1nbcA1 SER 12 HB3 0.01 0.10 -0.02 -0.04 3.93 3.98 1nbcA1 ASP 13 H -0.00 0.11 0.20 -0.55 8.40 8.16 1nbcA1 ASP 13 HA -0.13 0.01 0.42 -0.75 4.63 4.17 1nbcA1 ASP 13 HB2 -0.01 0.07 0.18 -0.04 2.71 2.91 1nbcA1 ASP 13 HB3 -0.00 -0.02 0.18 -0.04 2.70 2.82 1nbcA1 THR 14 H 0.00 0.09 -0.03 -0.55 8.28 7.79 1nbcA1 THR 14 HA 0.03 0.37 1.01 -0.75 4.39 5.05 1nbcA1 THR 14 HB 0.02 -0.04 0.15 -0.04 4.32 4.40 1nbcA1 THR 14 HG23 0.03 0.02 -0.07 -0.04 1.22 1.16 1nbcA1 THR 15 H 0.08 0.50 0.27 -0.55 8.28 8.59 1nbcA1 THR 15 HA 0.06 0.10 0.62 -0.75 4.39 4.42 1nbcA1 THR 15 HB 0.03 0.05 -0.27 -0.04 4.32 4.08 1nbcA1 THR 15 HG23 0.01 0.02 -0.23 -0.04 1.22 0.98 1nbcA1 ASN 16 H 0.14 0.16 0.11 -0.55 8.53 8.39 1nbcA1 ASN 16 HA 0.21 0.29 1.05 -0.75 4.76 5.55 1nbcA1 ASN 16 HB2 0.31 0.06 -0.02 -0.04 2.88 3.19 1nbcA1 ASN 16 HB3 0.18 -0.03 -0.18 -0.04 2.79 2.72 1nbcA1 ASN 16 HD21 0.12 -0.05 0.01 -0.04 7.03 7.06 1nbcA1 ASN 16 HD22 0.31 0.26 0.08 -0.04 7.74 8.34 1nbcA1 SER 17 H 0.12 0.14 -0.14 -0.55 8.46 8.03 1nbcA1 SER 17 HA 0.04 0.29 0.66 -0.75 4.49 4.73 1nbcA1 SER 17 HB2 0.11 0.07 0.07 -0.04 3.95 4.16 1nbcA1 SER 17 HB3 0.33 0.05 -0.13 -0.04 3.93 4.14 1nbcA1 ILE 18 H -0.62 0.47 0.23 -0.55 8.25 7.78 1nbcA1 ILE 18 HA -0.28 0.15 0.83 -0.75 4.18 4.12 1nbcA1 ILE 18 HB -1.85 -0.02 0.05 -0.04 1.89 0.03 1nbcA1 ILE 18 HG12 -0.37 0.08 -0.13 -0.04 1.49 1.03 1nbcA1 ILE 18 HG13 -0.97 -0.03 -0.29 -0.04 1.21 -0.12 1nbcA1 ILE 18 HG23 -0.32 0.00 -0.14 -0.04 0.93 0.42 1nbcA1 ILE 18 HD13 -0.57 -0.00 -0.15 -0.04 0.88 0.12 1nbcA1 ASN 19 H -0.14 0.13 0.06 -0.55 8.53 8.03 1nbcA1 ASN 19 HA -0.10 0.37 1.09 -0.75 4.76 5.37 1nbcA1 ASN 19 HB2 -0.10 -0.26 0.19 -0.04 2.88 2.67 1nbcA1 ASN 19 HB3 -0.10 0.13 0.11 -0.04 2.79 2.89 1nbcA1 ASN 19 HD21 -0.02 -0.02 -0.11 -0.04 7.03 6.85 1nbcA1 ASN 19 HD22 -0.04 0.03 -0.06 -0.04 7.74 7.62 1nbcA1 PRO 20 HA -0.20 0.13 0.69 -0.51 4.44 4.55 1nbcA1 PRO 20 HB2 0.47 0.04 -0.08 -0.04 2.28 2.67 1nbcA1 PRO 20 HB3 -0.18 0.00 -0.03 -0.04 2.02 1.77 1nbcA1 PRO 20 HG2 0.39 -0.03 -0.04 -0.04 2.03 2.31 1nbcA1 PRO 20 HG3 0.33 0.01 -0.10 -0.04 2.03 2.23 1nbcA1 PRO 20 HD2 0.07 0.19 -0.17 -0.04 3.68 3.73 1nbcA1 PRO 20 HD3 -0.20 0.02 -0.37 -0.04 3.65 3.06 1nbcA1 GLN 21 H -0.81 0.61 0.42 -0.55 8.47 8.13 1nbcA1 GLN 21 HA 0.04 0.26 1.09 -0.75 4.36 5.00 1nbcA1 GLN 21 HB2 -1.12 -0.05 0.16 -0.04 2.15 1.09 1nbcA1 GLN 21 HB3 -0.32 -0.03 0.05 -0.04 2.02 1.69 1nbcA1 GLN 21 HG2 -0.69 0.08 -0.09 -0.04 2.40 1.66 1nbcA1 GLN 21 HG3 -1.41 -0.03 -0.13 -0.04 2.39 0.78 1nbcA1 GLN 21 HE21 -0.07 -0.02 -0.06 -0.04 6.97 6.77 1nbcA1 GLN 21 HE22 -0.18 0.05 -0.52 -0.04 7.69 6.99 1nbcA1 PHE 22 H 0.46 0.54 0.33 -0.55 8.34 9.11 1nbcA1 PHE 22 HA 0.40 0.30 1.16 -0.75 4.62 5.73 1nbcA1 PHE 22 HB2 0.21 -0.05 0.07 -0.04 3.15 3.35 1nbcA1 PHE 22 HB3 0.17 0.01 -0.09 -0.04 3.06 3.11 1nbcA1 PHE 22 HD2 0.25 0.02 -0.16 -0.04 7.28 7.35 1nbcA1 PHE 22 HE2 0.21 0.00 -0.15 -0.04 7.38 7.40 1nbcA1 PHE 22 HZ 0.19 0.02 -0.29 -0.04 7.32 7.20 1nbcA1 LYS 23 H 0.13 0.63 0.30 -0.55 8.42 8.93 1nbcA1 LYS 23 HA -0.13 0.33 1.00 -0.75 4.32 4.76 1nbcA1 LYS 23 HB2 -1.83 -0.02 -0.08 -0.04 1.87 -0.10 1nbcA1 LYS 23 HB3 -0.65 -0.06 0.10 -0.04 1.79 1.15 1nbcA1 LYS 23 HG2 -0.39 -0.02 -0.26 -0.04 1.46 0.75 1nbcA1 LYS 23 HG3 -0.30 0.04 -0.09 -0.04 1.46 1.07 1nbcA1 LYS 23 HD2 -0.68 -0.01 -0.09 -0.04 1.69 0.87 1nbcA1 LYS 23 HD3 -0.53 -0.03 -0.10 -0.04 1.68 0.98 1nbcA1 LYS 23 HE2 -0.57 -0.00 -0.16 -0.04 2.99 2.22 1nbcA1 LYS 23 HE3 -1.52 0.01 -0.14 -0.04 2.99 1.30 1nbcA1 VAL 24 H 0.02 0.56 0.27 -0.55 8.24 8.54 1nbcA1 VAL 24 HA -0.11 0.34 1.21 -0.75 4.13 4.81 1nbcA1 VAL 24 HB -0.02 -0.07 0.12 -0.04 2.12 2.10 1nbcA1 VAL 24 HG13 -0.07 0.01 -0.16 -0.04 0.97 0.71 1nbcA1 VAL 24 HG23 0.06 -0.01 -0.15 -0.04 0.95 0.81 1nbcA1 THR 25 H -0.13 0.67 0.35 -0.55 8.28 8.62 1nbcA1 THR 25 HA 0.01 0.25 1.03 -0.75 4.39 4.93 1nbcA1 THR 25 HB -0.08 -0.08 0.06 -0.04 4.32 4.18 1nbcA1 THR 25 HG23 -0.01 0.03 -0.29 -0.04 1.22 0.90 1nbcA1 ASN 26 H -0.01 0.70 0.19 -0.55 8.53 8.86 1nbcA1 ASN 26 HA -0.02 0.20 0.79 -0.75 4.76 4.97 1nbcA1 ASN 26 HB2 -0.04 -0.05 -0.02 -0.04 2.88 2.73 1nbcA1 ASN 26 HB3 -0.02 0.07 0.08 -0.04 2.79 2.87 1nbcA1 ASN 26 HD21 -0.02 0.45 -0.05 -0.04 7.03 7.36 1nbcA1 ASN 26 HD22 -0.03 0.28 -0.19 -0.04 7.74 7.75 1nbcA1 THR 27 H -0.01 0.36 0.09 -0.55 8.28 8.18 1nbcA1 THR 27 HA 0.00 0.08 0.54 -0.75 4.39 4.26 1nbcA1 THR 27 HB 0.02 -0.02 0.05 -0.04 4.32 4.33 1nbcA1 THR 27 HG23 -0.01 0.02 -0.16 -0.04 1.22 1.03 1nbcA1 GLY 28 H 0.00 0.09 -0.36 -0.55 8.43 7.62 1nbcA1 GLY 28 HA2 0.01 0.11 0.59 -0.51 4.01 4.22 1nbcA1 GLY 28 HA3 0.01 0.08 0.35 -0.51 4.01 3.93 1nbcA1 SER 29 H 0.00 0.10 0.18 -0.55 8.46 8.19 1nbcA1 SER 29 HA 0.00 0.22 0.85 -0.75 4.49 4.80 1nbcA1 SER 29 HB2 0.00 -0.01 0.12 -0.04 3.95 4.01 1nbcA1 SER 29 HB3 0.00 0.04 0.03 -0.04 3.93 3.96 1nbcA1 SER 30 H -0.00 0.09 0.06 -0.55 8.46 8.06 1nbcA1 SER 30 HA -0.01 0.16 0.97 -0.75 4.49 4.86 1nbcA1 SER 30 HB2 -0.01 0.04 0.07 -0.04 3.95 4.01 1nbcA1 SER 30 HB3 -0.00 -0.01 -0.02 -0.04 3.93 3.85 1nbcA1 ALA 31 H -0.01 0.06 0.12 -0.55 8.40 8.02 1nbcA1 ALA 31 HA -0.03 0.20 0.49 -0.75 4.34 4.25 1nbcA1 ALA 31 HB3 -0.02 -0.03 -0.02 -0.04 1.41 1.30 1nbcA1 ILE 32 H -0.05 0.62 0.26 -0.55 8.25 8.54 1nbcA1 ILE 32 HA -0.03 0.17 0.88 -0.75 4.18 4.45 1nbcA1 ILE 32 HB -0.06 -0.04 0.10 -0.04 1.89 1.84 1nbcA1 ILE 32 HG12 -0.02 0.02 -0.09 -0.04 1.49 1.36 1nbcA1 ILE 32 HG13 -0.03 0.10 -0.31 -0.04 1.21 0.93 1nbcA1 ILE 32 HG23 -0.05 -0.02 -0.25 -0.04 0.93 0.57 1nbcA1 ILE 32 HD13 -0.02 0.02 -0.09 -0.04 0.88 0.74 1nbcA1 ASP 33 H -0.03 0.23 0.08 -0.55 8.40 8.13 1nbcA1 ASP 33 HA -0.05 0.17 0.78 -0.75 4.63 4.77 1nbcA1 ASP 33 HB2 -0.02 0.06 0.07 -0.04 2.71 2.78 1nbcA1 ASP 33 HB3 -0.02 0.01 0.17 -0.04 2.70 2.82 1nbcA1 LEU 34 H -0.11 0.65 0.11 -0.55 8.37 8.47 1nbcA1 LEU 34 HA -0.21 0.06 0.22 -0.75 4.35 3.66 1nbcA1 LEU 34 HB2 -0.18 0.08 -0.34 -0.04 1.64 1.16 1nbcA1 LEU 34 HB3 -0.59 0.03 -0.10 -0.04 1.64 0.93 1nbcA1 LEU 34 HG -0.25 -0.04 -0.35 -0.04 1.64 0.95 1nbcA1 LEU 34 HD13 -0.45 -0.00 -0.16 -0.04 0.93 0.28 1nbcA1 LEU 34 HD23 -0.59 0.00 -0.17 -0.04 0.89 0.09 1nbcA1 SER 35 H -0.01 0.05 -0.39 -0.55 8.46 7.56 1nbcA1 SER 35 HA 0.09 0.33 0.32 -0.75 4.49 4.48 1nbcA1 SER 35 HB2 0.02 0.06 0.09 -0.04 3.95 4.07 1nbcA1 SER 35 HB3 0.02 0.05 -0.08 -0.04 3.93 3.88 1nbcA1 LYS 36 H 0.01 0.42 -0.55 -0.55 8.42 7.74 1nbcA1 LYS 36 HA 0.02 0.16 0.81 -0.75 4.32 4.56 1nbcA1 LYS 36 HB2 0.00 0.16 0.10 -0.04 1.87 2.09 1nbcA1 LYS 36 HB3 0.02 -0.15 0.17 -0.04 1.79 1.78 1nbcA1 LYS 36 HG2 0.00 -0.07 -0.11 -0.04 1.46 1.24 1nbcA1 LYS 36 HG3 0.00 -0.01 0.00 -0.04 1.46 1.42 1nbcA1 LYS 36 HD2 0.01 -0.06 0.05 -0.04 1.69 1.65 1nbcA1 LYS 36 HD3 0.01 0.22 -0.19 -0.04 1.68 1.68 1nbcA1 LYS 36 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 1nbcA1 LYS 36 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 1nbcA1 LEU 37 H 0.06 0.43 -0.15 -0.55 8.37 8.16 1nbcA1 LEU 37 HA 0.08 0.34 0.99 -0.75 4.35 4.99 1nbcA1 LEU 37 HB2 -0.03 -0.06 -0.05 -0.04 1.64 1.46 1nbcA1 LEU 37 HB3 -0.03 0.05 0.13 -0.04 1.64 1.75 1nbcA1 LEU 37 HG 0.20 0.01 -0.36 -0.04 1.64 1.45 1nbcA1 LEU 37 HD13 0.04 0.03 -0.04 -0.04 0.93 0.93 1nbcA1 LEU 37 HD23 -0.16 -0.03 -0.15 -0.04 0.89 0.52 1nbcA1 THR 38 H 0.14 0.46 0.36 -0.55 8.28 8.69 1nbcA1 THR 38 HA 0.02 0.41 0.97 -0.75 4.39 5.03 1nbcA1 THR 38 HB -0.05 0.02 0.01 -0.04 4.32 4.26 1nbcA1 THR 38 HG23 -0.02 -0.01 -0.23 -0.04 1.22 0.92 1nbcA1 LEU 39 H -0.12 0.49 0.34 -0.55 8.37 8.54 1nbcA1 LEU 39 HA 0.06 0.31 1.05 -0.75 4.35 5.02 1nbcA1 LEU 39 HB2 -0.52 -0.09 0.04 -0.04 1.64 1.02 1nbcA1 LEU 39 HB3 -0.52 0.05 0.04 -0.04 1.64 1.16 1nbcA1 LEU 39 HG -0.03 -0.04 -0.42 -0.04 1.64 1.11 1nbcA1 LEU 39 HD13 -0.39 -0.01 -0.15 -0.04 0.93 0.34 1nbcA1 LEU 39 HD23 -0.00 0.01 -0.09 -0.04 0.89 0.77 1nbcA1 ARG 40 H 0.15 0.63 0.32 -0.55 8.46 9.01 1nbcA1 ARG 40 HA -0.02 0.44 1.18 -0.75 4.34 5.18 1nbcA1 ARG 40 HB2 0.03 -0.06 0.00 -0.04 1.90 1.83 1nbcA1 ARG 40 HB3 -0.62 -0.03 -0.08 -0.04 1.80 1.03 1nbcA1 ARG 40 HG2 -0.30 0.06 -0.11 -0.04 1.67 1.28 1nbcA1 ARG 40 HG3 -0.06 -0.05 -0.47 -0.04 1.67 1.05 1nbcA1 ARG 40 HD2 -0.25 -0.01 -0.16 -0.04 3.22 2.76 1nbcA1 ARG 40 HD3 -1.66 -0.02 -0.15 -0.04 3.22 1.35 1nbcA1 TYR 41 H 0.16 0.53 0.28 -0.55 8.29 8.71 1nbcA1 TYR 41 HA 0.23 0.18 0.89 -0.75 4.56 5.11 1nbcA1 TYR 41 HB2 0.42 0.04 -0.07 -0.04 3.06 3.40 1nbcA1 TYR 41 HB3 0.27 -0.08 0.15 -0.04 2.98 3.28 1nbcA1 TYR 41 HD2 0.13 -0.02 -0.16 -0.04 7.15 7.06 1nbcA1 TYR 41 HE2 0.35 0.03 -0.23 -0.04 6.85 6.96 1nbcA1 TYR 42 H 0.22 0.27 0.18 -0.55 8.29 8.41 1nbcA1 TYR 42 HA 0.27 0.23 1.01 -0.75 4.56 5.31 1nbcA1 TYR 42 HB2 0.26 0.04 0.16 -0.04 3.06 3.49 1nbcA1 TYR 42 HB3 0.07 -0.02 0.10 -0.04 2.98 3.08 1nbcA1 TYR 42 HD2 0.09 0.05 -0.06 -0.04 7.15 7.18 1nbcA1 TYR 42 HE2 -0.03 0.01 -0.12 -0.04 6.85 6.66 1nbcA1 TYR 43 H 0.15 0.66 0.49 -0.55 8.29 9.03 1nbcA1 TYR 43 HA 0.21 0.07 0.74 -0.75 4.56 4.83 1nbcA1 TYR 43 HB2 0.27 0.02 0.10 -0.04 3.06 3.41 1nbcA1 TYR 43 HB3 0.33 0.07 -0.24 -0.04 2.98 3.10 1nbcA1 TYR 43 HD2 0.34 0.13 -0.39 -0.04 7.15 7.19 1nbcA1 TYR 43 HE2 0.27 -0.01 -0.28 -0.04 6.85 6.80 1nbcA1 THR 44 H 0.36 0.34 0.11 -0.55 8.28 8.53 1nbcA1 THR 44 HA 0.02 -0.04 0.87 -0.75 4.39 4.49 1nbcA1 THR 44 HB 0.10 -0.08 0.02 -0.04 4.32 4.32 1nbcA1 THR 44 HG23 0.09 0.05 -0.29 -0.04 1.22 1.03 1nbcA1 VAL 45 H 0.00 0.11 0.01 -0.55 8.24 7.82 1nbcA1 VAL 45 HA 0.54 0.12 0.31 -0.75 4.13 4.35 1nbcA1 VAL 45 HB 0.02 -0.03 -0.03 -0.04 2.12 2.05 1nbcA1 VAL 45 HG13 0.02 -0.04 -0.26 -0.04 0.97 0.65 1nbcA1 VAL 45 HG23 0.15 0.07 -0.07 -0.04 0.95 1.06 1nbcA1 ASP 46 H 0.11 -0.05 -0.35 -0.55 8.40 7.56 1nbcA1 ASP 46 HA 0.06 -0.05 0.21 -0.75 4.63 4.10 1nbcA1 ASP 46 HB2 0.09 0.25 0.20 -0.04 2.71 3.21 1nbcA1 ASP 46 HB3 0.06 -0.02 0.12 -0.04 2.70 2.82 1nbcA1 GLY 47 H 0.02 -0.07 -0.22 -0.55 8.43 7.61 1nbcA1 GLY 47 HA2 -0.01 -0.06 0.33 -0.51 4.01 3.76 1nbcA1 GLY 47 HA3 -0.02 0.26 0.81 -0.51 4.01 4.55 1nbcA1 GLN 48 H -0.01 0.07 0.06 -0.55 8.47 8.04 1nbcA1 GLN 48 HA -0.02 0.04 0.49 -0.75 4.36 4.11 1nbcA1 GLN 48 HB2 -0.02 -0.05 0.09 -0.04 2.15 2.13 1nbcA1 GLN 48 HB3 -0.02 0.00 0.12 -0.04 2.02 2.08 1nbcA1 GLN 48 HG2 -0.03 -0.00 -0.05 -0.04 2.40 2.28 1nbcA1 GLN 48 HG3 -0.04 0.02 -0.30 -0.04 2.39 2.03 1nbcA1 GLN 48 HE21 -0.06 -0.03 -0.04 -0.04 6.97 6.81 1nbcA1 GLN 48 HE22 -0.05 -0.02 -0.18 -0.04 7.69 7.40 1nbcA1 LYS 49 H -0.06 0.32 0.24 -0.55 8.42 8.37 1nbcA1 LYS 49 HA -0.05 0.12 0.64 -0.75 4.32 4.27 1nbcA1 LYS 49 HB2 -0.11 0.01 -0.00 -0.04 1.87 1.73 1nbcA1 LYS 49 HB3 -0.09 -0.09 0.14 -0.04 1.79 1.71 1nbcA1 LYS 49 HG2 -0.07 0.13 -0.59 -0.04 1.46 0.90 1nbcA1 LYS 49 HG3 -0.09 -0.06 -0.10 -0.04 1.46 1.17 1nbcA1 LYS 49 HD2 -0.04 -0.08 0.00 -0.04 1.69 1.53 1nbcA1 LYS 49 HD3 -0.04 0.08 0.10 -0.04 1.68 1.78 1nbcA1 LYS 49 HE2 -0.04 0.02 -0.18 -0.04 2.99 2.75 1nbcA1 LYS 49 HE3 -0.03 -0.03 -0.06 -0.04 2.99 2.83 1nbcA1 ASP 50 H -0.07 0.11 0.16 -0.55 8.40 8.05 1nbcA1 ASP 50 HA -0.10 0.10 0.65 -0.75 4.63 4.53 1nbcA1 ASP 50 HB2 -0.06 -0.04 0.16 -0.04 2.71 2.73 1nbcA1 ASP 50 HB3 -0.07 0.10 0.09 -0.04 2.70 2.77 1nbcA1 GLN 51 H -0.25 0.19 0.25 -0.55 8.47 8.11 1nbcA1 GLN 51 HA -0.29 0.16 1.07 -0.75 4.36 4.55 1nbcA1 GLN 51 HB2 -1.57 -0.06 -0.02 -0.04 2.15 0.45 1nbcA1 GLN 51 HB3 -0.80 0.07 -0.02 -0.04 2.02 1.22 1nbcA1 GLN 51 HG2 -0.13 -0.00 -0.24 -0.04 2.40 1.99 1nbcA1 GLN 51 HG3 -0.25 0.08 -0.51 -0.04 2.39 1.67 1nbcA1 GLN 51 HE21 0.01 -0.07 -0.12 -0.04 6.97 6.75 1nbcA1 GLN 51 HE22 -0.23 0.03 -0.04 -0.04 7.69 7.42 1nbcA1 THR 52 H -0.30 0.65 0.34 -0.55 8.28 8.42 1nbcA1 THR 52 HA -0.11 0.15 0.94 -0.75 4.39 4.62 1nbcA1 THR 52 HB -0.77 -0.01 0.02 -0.04 4.32 3.52 1nbcA1 THR 52 HG23 -1.06 0.02 -0.09 -0.04 1.22 0.05 1nbcA1 PHE 53 H -0.10 0.23 0.22 -0.55 8.34 8.14 1nbcA1 PHE 53 HA 0.04 0.25 1.10 -0.75 4.62 5.25 1nbcA1 PHE 53 HB2 -0.11 -0.05 -0.06 -0.04 3.15 2.89 1nbcA1 PHE 53 HB3 -0.21 0.03 0.10 -0.04 3.06 2.94 1nbcA1 PHE 53 HD2 0.02 -0.03 -0.20 -0.04 7.28 7.03 1nbcA1 PHE 53 HE2 0.04 0.02 -0.25 -0.04 7.38 7.15 1nbcA1 PHE 53 HZ 0.02 -0.03 -0.19 -0.04 7.32 7.08 1nbcA1 TRP 54 H -0.47 0.78 0.40 -0.55 7.97 8.13 1nbcA1 TRP 54 HA -0.21 0.16 0.83 -0.75 4.62 4.65 1nbcA1 TRP 54 HB2 -0.14 -0.01 -0.01 -0.04 3.23 3.03 1nbcA1 TRP 54 HB3 -0.10 0.03 -0.10 -0.04 3.23 3.03 1nbcA1 TRP 54 HD1 0.02 0.01 -0.00 -0.04 7.22 7.21 1nbcA1 TRP 54 HE1 0.08 -0.01 -0.06 -0.04 10.20 10.16 1nbcA1 TRP 54 HE3 0.01 0.08 -0.28 -0.04 7.59 7.35 1nbcA1 TRP 54 HZ2 0.15 -0.00 -0.10 -0.04 7.44 7.46 1nbcA1 TRP 54 HZ3 -0.13 -0.04 -0.23 -0.04 7.13 6.70 1nbcA1 TRP 54 HH2 -0.20 0.01 -0.12 -0.04 7.19 6.84 1nbcA1 CYS 55 H 0.01 0.25 0.09 -0.55 8.50 8.30 1nbcA1 CYS 55 HA -0.11 0.17 0.97 -0.75 4.58 4.86 1nbcA1 CYS 55 HB2 0.18 0.03 0.02 -0.04 2.97 3.16 1nbcA1 CYS 55 HB3 0.09 0.08 0.20 -0.04 2.97 3.29 1nbcA1 ASP 56 H 0.04 0.51 0.21 -0.55 8.40 8.60 1nbcA1 ASP 56 HA 0.06 0.05 0.54 -0.75 4.63 4.52 1nbcA1 ASP 56 HB2 0.07 0.06 0.10 -0.04 2.71 2.91 1nbcA1 ASP 56 HB3 0.06 -0.04 0.00 -0.04 2.70 2.68 1nbcA1 HIS 57 H 0.13 0.34 0.07 -0.55 8.41 8.40 1nbcA1 HIS 57 HA 0.08 0.02 0.51 -0.75 4.63 4.49 1nbcA1 HIS 57 HB2 0.07 0.21 -0.07 -0.04 3.26 3.44 1nbcA1 HIS 57 HB3 0.08 -0.05 -0.11 -0.04 3.20 3.08 1nbcA1 HIS 57 HD2 0.13 -0.01 0.08 -0.04 6.97 7.13 1nbcA1 HIS 57 HE1 0.23 0.00 -0.16 -0.04 7.75 7.78 1nbcA1 ALA 58 H -0.31 0.19 0.25 -0.55 8.40 7.99 1nbcA1 ALA 58 HA -0.16 0.44 0.79 -0.75 4.34 4.65 1nbcA1 ALA 58 HB3 0.02 0.00 -0.04 -0.04 1.41 1.36 1nbcA1 ALA 59 H -0.14 0.59 0.37 -0.55 8.40 8.67 1nbcA1 ALA 59 HA -0.25 0.06 0.75 -0.75 4.34 4.14 1nbcA1 ALA 59 HB3 -0.38 0.01 -0.08 -0.04 1.41 0.92 1nbcA1 ILE 60 H -0.27 0.63 0.34 -0.55 8.25 8.40 1nbcA1 ILE 60 HA -0.21 0.24 1.00 -0.75 4.18 4.46 1nbcA1 ILE 60 HB -0.16 -0.05 0.22 -0.04 1.89 1.86 1nbcA1 ILE 60 HG12 -0.16 0.04 -0.07 -0.04 1.49 1.26 1nbcA1 ILE 60 HG13 -0.14 -0.07 -0.08 -0.04 1.21 0.89 1nbcA1 ILE 60 HG23 -0.13 0.02 -0.09 -0.04 0.93 0.68 1nbcA1 ILE 60 HD13 -0.12 0.03 -0.02 -0.04 0.88 0.73 1nbcA1 ILE 61 H -0.41 0.87 0.39 -0.55 8.25 8.55 1nbcA1 ILE 61 HA -0.11 0.42 1.05 -0.75 4.18 4.79 1nbcA1 ILE 61 HB -0.74 -0.04 0.14 -0.04 1.89 1.20 1nbcA1 ILE 61 HG12 -0.34 -0.01 -0.18 -0.04 1.49 0.92 1nbcA1 ILE 61 HG13 -0.05 -0.01 -0.09 -0.04 1.21 1.02 1nbcA1 ILE 61 HG23 0.05 0.06 -0.09 -0.04 0.93 0.91 1nbcA1 ILE 61 HD13 0.09 0.02 -0.18 -0.04 0.88 0.77 1nbcA1 GLY 62 H -0.04 0.50 0.15 -0.55 8.43 8.50 1nbcA1 GLY 62 HA2 -0.04 0.12 0.55 -0.51 4.01 4.13 1nbcA1 GLY 62 HA3 -0.02 -0.06 0.33 -0.51 4.01 3.75 1nbcA1 SER 63 H 0.00 0.18 0.07 -0.55 8.46 8.17 1nbcA1 SER 63 HA 0.04 0.23 0.38 -0.75 4.49 4.38 1nbcA1 SER 63 HB2 0.02 0.01 0.04 -0.04 3.95 3.98 1nbcA1 SER 63 HB3 0.01 0.12 0.04 -0.04 3.93 4.07 1nbcA1 ASN 64 H 0.01 -0.04 -0.30 -0.55 8.53 7.65 1nbcA1 ASN 64 HA 0.02 0.23 0.70 -0.75 4.76 4.96 1nbcA1 ASN 64 HB2 0.01 0.05 0.13 -0.04 2.88 3.04 1nbcA1 ASN 64 HB3 0.01 0.02 0.02 -0.04 2.79 2.80 1nbcA1 ASN 64 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.95 1nbcA1 ASN 64 HD22 0.01 0.05 -0.01 -0.04 7.74 7.76 1nbcA1 GLY 65 H 0.03 0.48 -0.55 -0.55 8.43 7.85 1nbcA1 GLY 65 HA2 0.06 0.10 0.22 -0.51 4.01 3.87 1nbcA1 GLY 65 HA3 0.04 0.10 0.32 -0.51 4.01 3.97 1nbcA1 SER 66 H 0.02 -0.11 -0.27 -0.55 8.46 7.56 1nbcA1 SER 66 HA 0.06 0.12 0.44 -0.75 4.49 4.35 1nbcA1 SER 66 HB2 0.02 0.07 -0.01 -0.04 3.95 3.99 1nbcA1 SER 66 HB3 0.02 0.05 0.03 -0.04 3.93 3.99 1nbcA1 TYR 67 H 0.15 0.16 0.22 -0.55 8.29 8.27 1nbcA1 TYR 67 HA -0.01 0.27 1.04 -0.75 4.56 5.10 1nbcA1 TYR 67 HB2 0.02 0.11 -0.02 -0.04 3.06 3.12 1nbcA1 TYR 67 HB3 0.02 -0.03 0.17 -0.04 2.98 3.10 1nbcA1 TYR 67 HD2 0.04 0.02 -0.13 -0.04 7.15 7.04 1nbcA1 TYR 67 HE2 0.14 -0.02 -0.06 -0.04 6.85 6.87 1nbcA1 ASN 68 H -0.44 0.52 0.24 -0.55 8.53 8.31 1nbcA1 ASN 68 HA -0.10 0.14 0.92 -0.75 4.76 4.97 1nbcA1 ASN 68 HB2 -0.08 0.01 -0.09 -0.04 2.88 2.68 1nbcA1 ASN 68 HB3 -0.15 -0.04 0.22 -0.04 2.79 2.77 1nbcA1 ASN 68 HD21 -0.05 -0.00 -0.02 -0.04 7.03 6.92 1nbcA1 ASN 68 HD22 -0.07 -0.02 0.01 -0.04 7.74 7.61 1nbcA1 GLY 69 H -0.08 0.19 0.15 -0.55 8.43 8.13 1nbcA1 GLY 69 HA2 -0.22 0.12 0.77 -0.51 4.01 4.17 1nbcA1 GLY 69 HA3 0.03 0.04 0.44 -0.51 4.01 4.00 1nbcA1 ILE 70 H -0.12 0.57 0.30 -0.55 8.25 8.45 1nbcA1 ILE 70 HA -0.01 0.22 0.85 -0.75 4.18 4.48 1nbcA1 ILE 70 HB 0.03 -0.04 0.12 -0.04 1.89 1.96 1nbcA1 ILE 70 HG12 -0.10 -0.03 -0.21 -0.04 1.49 1.11 1nbcA1 ILE 70 HG13 -0.01 -0.00 -0.39 -0.04 1.21 0.76 1nbcA1 ILE 70 HG23 -0.06 0.03 -0.22 -0.04 0.93 0.64 1nbcA1 ILE 70 HD13 0.04 0.01 -0.14 -0.04 0.88 0.75 1nbcA1 THR 71 H 0.00 0.16 0.11 -0.55 8.28 8.00 1nbcA1 THR 71 HA 0.02 0.02 0.34 -0.75 4.39 4.01 1nbcA1 THR 71 HB 0.07 -0.01 0.13 -0.04 4.32 4.48 1nbcA1 THR 71 HG23 0.09 0.03 -0.20 -0.04 1.22 1.10 1nbcA1 SER 72 H 0.05 0.07 -0.21 -0.55 8.46 7.82 1nbcA1 SER 72 HA 0.06 0.19 0.49 -0.75 4.49 4.49 1nbcA1 SER 72 HB2 0.05 0.03 0.13 -0.04 3.95 4.11 1nbcA1 SER 72 HB3 0.06 0.01 0.07 -0.04 3.93 4.03 1nbcA1 ASN 73 H 0.05 0.58 -0.38 -0.55 8.53 8.24 1nbcA1 ASN 73 HA 0.04 0.15 0.79 -0.75 4.76 4.99 1nbcA1 ASN 73 HB2 0.09 0.18 0.09 -0.04 2.88 3.20 1nbcA1 ASN 73 HB3 0.10 -0.19 0.17 -0.04 2.79 2.83 1nbcA1 ASN 73 HD21 0.02 -0.00 -0.04 -0.04 7.03 6.96 1nbcA1 ASN 73 HD22 0.03 0.02 0.00 -0.04 7.74 7.75 1nbcA1 VAL 74 H 0.06 0.32 -0.12 -0.55 8.24 7.95 1nbcA1 VAL 74 HA -0.20 0.25 0.96 -0.75 4.13 4.39 1nbcA1 VAL 74 HB 0.10 0.04 0.13 -0.04 2.12 2.35 1nbcA1 VAL 74 HG13 -0.12 -0.00 -0.16 -0.04 0.97 0.65 1nbcA1 VAL 74 HG23 0.09 -0.00 -0.06 -0.04 0.95 0.93 1nbcA1 LYS 75 H -0.26 0.72 0.33 -0.55 8.42 8.66 1nbcA1 LYS 75 HA -0.02 0.17 0.85 -0.75 4.32 4.57 1nbcA1 LYS 75 HB2 -0.16 -0.05 -0.06 -0.04 1.87 1.56 1nbcA1 LYS 75 HB3 -0.11 -0.00 -0.00 -0.04 1.79 1.63 1nbcA1 LYS 75 HG2 -0.06 0.03 -0.33 -0.04 1.46 1.06 1nbcA1 LYS 75 HG3 -0.05 -0.02 -0.13 -0.04 1.46 1.21 1nbcA1 LYS 75 HD2 -0.02 -0.04 -0.05 -0.04 1.69 1.54 1nbcA1 LYS 75 HD3 0.00 0.11 -0.12 -0.04 1.68 1.63 1nbcA1 LYS 75 HE2 0.01 -0.02 -0.40 -0.04 2.99 2.54 1nbcA1 LYS 75 HE3 0.00 -0.06 -0.08 -0.04 2.99 2.80 1nbcA1 GLY 76 H -0.16 0.24 0.16 -0.55 8.43 8.12 1nbcA1 GLY 76 HA2 -0.71 0.33 0.98 -0.51 4.01 4.11 1nbcA1 GLY 76 HA3 -1.14 -0.04 0.27 -0.51 4.01 2.59 1nbcA1 THR 77 H -0.52 0.63 0.31 -0.55 8.28 8.15 1nbcA1 THR 77 HA -0.36 0.18 0.92 -0.75 4.39 4.38 1nbcA1 THR 77 HB -0.18 0.02 0.00 -0.04 4.32 4.12 1nbcA1 THR 77 HG23 -0.14 0.00 -0.10 -0.04 1.22 0.94 1nbcA1 PHE 78 H -0.05 0.20 0.17 -0.55 8.34 8.11 1nbcA1 PHE 78 HA -0.20 0.28 1.08 -0.75 4.62 5.03 1nbcA1 PHE 78 HB2 -0.12 -0.01 0.15 -0.04 3.15 3.13 1nbcA1 PHE 78 HB3 -0.11 0.00 -0.04 -0.04 3.06 2.87 1nbcA1 PHE 78 HD2 -0.12 0.04 -0.09 -0.04 7.28 7.06 1nbcA1 PHE 78 HE2 -0.70 -0.01 -0.28 -0.04 7.38 6.35 1nbcA1 PHE 78 HZ -0.05 0.06 -0.41 -0.04 7.32 6.87 1nbcA1 VAL 79 H -0.37 0.74 0.32 -0.55 8.24 8.39 1nbcA1 VAL 79 HA -0.25 0.17 1.00 -0.75 4.13 4.30 1nbcA1 VAL 79 HB -1.88 -0.03 0.06 -0.04 2.12 0.23 1nbcA1 VAL 79 HG13 -0.32 0.01 -0.20 -0.04 0.97 0.42 1nbcA1 VAL 79 HG23 -0.24 0.01 -0.25 -0.04 0.95 0.44 1nbcA1 LYS 80 H -0.16 0.18 0.14 -0.55 8.42 8.03 1nbcA1 LYS 80 HA -0.14 0.10 0.82 -0.75 4.32 4.34 1nbcA1 LYS 80 HB2 -0.08 -0.04 0.10 -0.04 1.87 1.81 1nbcA1 LYS 80 HB3 -0.07 -0.00 0.13 -0.04 1.79 1.80 1nbcA1 LYS 80 HG2 -0.05 0.14 -0.07 -0.04 1.46 1.44 1nbcA1 LYS 80 HG3 -0.07 0.06 0.14 -0.04 1.46 1.56 1nbcA1 LYS 80 HD2 -0.05 -0.07 0.01 -0.04 1.69 1.55 1nbcA1 LYS 80 HD3 -0.04 -0.01 0.00 -0.04 1.68 1.59 1nbcA1 LYS 80 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.92 1nbcA1 LYS 80 HE3 -0.03 -0.05 0.00 -0.04 2.99 2.88 1nbcA1 MET 81 H -0.06 0.57 0.22 -0.55 8.47 8.65 1nbcA1 MET 81 HA 0.04 0.02 0.42 -0.75 4.52 4.24 1nbcA1 MET 81 HB2 0.03 0.01 -0.06 -0.04 2.15 2.08 1nbcA1 MET 81 HB3 0.07 0.07 -0.16 -0.04 2.03 1.97 1nbcA1 MET 81 HG2 0.35 0.02 -0.16 -0.04 2.63 2.79 1nbcA1 MET 81 HG3 0.08 -0.01 -0.34 -0.04 2.56 2.25 1nbcA1 MET 81 HE3 0.08 0.06 -0.03 -0.04 2.10 2.16 1nbcA1 SER 82 H 0.03 0.14 0.13 -0.55 8.46 8.21 1nbcA1 SER 82 HA -0.01 0.12 0.51 -0.75 4.49 4.35 1nbcA1 SER 82 HB2 -0.00 0.01 0.08 -0.04 3.95 4.00 1nbcA1 SER 82 HB3 -0.00 0.02 0.09 -0.04 3.93 4.00 1nbcA1 SER 83 H 0.02 0.11 -0.37 -0.55 8.46 7.67 1nbcA1 SER 83 HA -0.01 0.10 0.59 -0.75 4.49 4.42 1nbcA1 SER 83 HB2 -0.01 0.03 -0.16 -0.04 3.95 3.77 1nbcA1 SER 83 HB3 -0.01 -0.03 0.07 -0.04 3.93 3.93 1nbcA1 SER 84 H -0.01 0.14 0.07 -0.55 8.46 8.11 1nbcA1 SER 84 HA -0.01 0.23 1.09 -0.75 4.49 5.04 1nbcA1 SER 84 HB2 -0.00 0.17 0.30 -0.04 3.95 4.38 1nbcA1 SER 84 HB3 0.00 -0.04 0.18 -0.04 3.93 4.03 1nbcA1 THR 85 H -0.02 0.65 0.38 -0.55 8.28 8.74 1nbcA1 THR 85 HA -0.02 0.22 0.83 -0.75 4.39 4.67 1nbcA1 THR 85 HB -0.03 -0.06 0.15 -0.04 4.32 4.34 1nbcA1 THR 85 HG23 -0.10 0.03 -0.10 -0.04 1.22 1.01 1nbcA1 ASN 86 H 0.01 0.19 0.14 -0.55 8.53 8.32 1nbcA1 ASN 86 HA 0.03 0.12 0.37 -0.75 4.76 4.53 1nbcA1 ASN 86 HB2 0.03 0.03 0.13 -0.04 2.88 3.04 1nbcA1 ASN 86 HB3 0.02 0.00 0.12 -0.04 2.79 2.90 1nbcA1 ASN 86 HD21 0.06 0.03 -0.07 -0.04 7.03 7.00 1nbcA1 ASN 86 HD22 0.05 -0.00 -0.01 -0.04 7.74 7.74 1nbcA1 ASN 87 H 0.05 -0.01 -0.37 -0.55 8.53 7.65 1nbcA1 ASN 87 HA 0.11 0.43 0.86 -0.75 4.76 5.41 1nbcA1 ASN 87 HB2 0.18 -0.03 -0.24 -0.04 2.88 2.75 1nbcA1 ASN 87 HB3 0.12 0.03 -0.17 -0.04 2.79 2.74 1nbcA1 ASN 87 HD21 0.33 0.03 -0.07 -0.04 7.03 7.28 1nbcA1 ASN 87 HD22 0.20 0.08 -0.18 -0.04 7.74 7.80 1nbcA1 ALA 88 H 0.04 0.38 -0.25 -0.55 8.40 8.03 1nbcA1 ALA 88 HA 0.11 0.13 0.44 -0.75 4.34 4.26 1nbcA1 ALA 88 HB3 0.02 0.02 -0.00 -0.04 1.41 1.40 1nbcA1 ASP 89 H -0.02 0.58 0.47 -0.55 8.40 8.88 1nbcA1 ASP 89 HA 0.00 0.17 0.90 -0.75 4.63 4.95 1nbcA1 ASP 89 HB2 -0.02 0.03 0.22 -0.04 2.71 2.90 1nbcA1 ASP 89 HB3 0.00 0.10 0.03 -0.04 2.70 2.79 1nbcA1 THR 90 H -0.13 0.43 0.45 -0.55 8.28 8.48 1nbcA1 THR 90 HA -0.18 0.26 1.02 -0.75 4.39 4.73 1nbcA1 THR 90 HB -0.88 -0.06 -0.09 -0.04 4.32 3.25 1nbcA1 THR 90 HG23 -0.14 0.03 -0.20 -0.04 1.22 0.87 1nbcA1 TYR 91 H -0.39 0.64 0.34 -0.55 8.29 8.32 1nbcA1 TYR 91 HA 0.03 0.27 0.79 -0.75 4.56 4.90 1nbcA1 TYR 91 HB2 -0.51 0.02 -0.05 -0.04 3.06 2.48 1nbcA1 TYR 91 HB3 -0.57 -0.03 -0.09 -0.04 2.98 2.24 1nbcA1 TYR 91 HD2 -0.13 0.01 -0.40 -0.04 7.15 6.60 1nbcA1 TYR 91 HE2 -0.10 -0.00 -0.15 -0.04 6.85 6.56 1nbcA1 LEU 92 H 0.29 0.53 0.29 -0.55 8.37 8.94 1nbcA1 LEU 92 HA -0.35 0.23 0.91 -0.75 4.35 4.39 1nbcA1 LEU 92 HB2 -0.42 -0.01 0.02 -0.04 1.64 1.18 1nbcA1 LEU 92 HB3 0.05 -0.03 0.17 -0.04 1.64 1.80 1nbcA1 LEU 92 HG -0.35 -0.00 -0.42 -0.04 1.64 0.83 1nbcA1 LEU 92 HD13 -1.06 0.03 -0.13 -0.04 0.93 -0.27 1nbcA1 LEU 92 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.70 1nbcA1 GLU 93 H -0.32 0.75 0.29 -0.55 8.60 8.77 1nbcA1 GLU 93 HA -0.11 0.39 1.12 -0.75 4.29 4.93 1nbcA1 GLU 93 HB2 0.14 -0.04 -0.06 -0.04 2.09 2.09 1nbcA1 GLU 93 HB3 -0.12 -0.06 0.09 -0.04 1.99 1.86 1nbcA1 GLU 93 HG2 -0.15 0.01 -0.33 -0.04 2.34 1.82 1nbcA1 GLU 93 HG3 -0.12 0.09 -0.04 -0.04 2.34 2.22 1nbcA1 ILE 94 H -0.26 0.62 0.26 -0.55 8.25 8.32 1nbcA1 ILE 94 HA -0.54 0.28 1.01 -0.75 4.18 4.18 1nbcA1 ILE 94 HB -0.44 -0.08 0.10 -0.04 1.89 1.43 1nbcA1 ILE 94 HG12 -0.78 0.04 -0.13 -0.04 1.49 0.59 1nbcA1 ILE 94 HG13 -0.36 -0.05 -0.26 -0.04 1.21 0.50 1nbcA1 ILE 94 HG23 -0.54 0.02 -0.12 -0.04 0.93 0.25 1nbcA1 ILE 94 HD13 -0.13 -0.01 -0.15 -0.04 0.88 0.55 1nbcA1 SER 95 H -0.45 0.68 0.36 -0.55 8.46 8.51 1nbcA1 SER 95 HA -0.27 0.30 0.83 -0.75 4.49 4.61 1nbcA1 SER 95 HB2 -0.09 0.07 0.10 -0.04 3.95 3.99 1nbcA1 SER 95 HB3 -0.15 -0.01 -0.12 -0.04 3.93 3.60 1nbcA1 PHE 96 H 0.09 0.37 0.20 -0.55 8.34 8.44 1nbcA1 PHE 96 HA -0.04 0.35 1.06 -0.75 4.62 5.25 1nbcA1 PHE 96 HB2 -0.04 0.04 -0.25 -0.04 3.15 2.86 1nbcA1 PHE 96 HB3 -0.03 -0.01 -0.00 -0.04 3.06 2.98 1nbcA1 PHE 96 HD2 -0.05 0.18 -0.04 -0.04 7.28 7.33 1nbcA1 PHE 96 HE2 -0.06 -0.02 -0.22 -0.04 7.38 7.04 1nbcA1 PHE 96 HZ -0.08 -0.04 -0.20 -0.04 7.32 6.96 1nbcA1 THR 97 H 0.09 0.50 0.29 -0.55 8.28 8.62 1nbcA1 THR 97 HA 0.03 0.09 0.50 -0.75 4.39 4.26 1nbcA1 THR 97 HB 0.02 -0.03 0.10 -0.04 4.32 4.36 1nbcA1 THR 97 HG23 0.01 0.05 0.02 -0.04 1.22 1.26 1nbcA1 GLY 98 H 0.10 0.24 -0.02 -0.55 8.43 8.20 1nbcA1 GLY 98 HA2 0.02 0.03 0.38 -0.51 4.01 3.93 1nbcA1 GLY 98 HA3 0.01 0.05 0.30 -0.51 4.01 3.86 1nbcA1 GLY 99 H -0.02 0.13 0.11 -0.55 8.43 8.11 1nbcA1 GLY 99 HA2 -0.04 0.04 0.36 -0.51 4.01 3.86 1nbcA1 GLY 99 HA3 -0.07 0.25 0.85 -0.51 4.01 4.53 1nbcA1 THR 100 H -0.07 0.25 0.16 -0.55 8.28 8.07 1nbcA1 THR 100 HA -0.08 0.29 1.13 -0.75 4.39 4.97 1nbcA1 THR 100 HB -0.05 -0.02 0.05 -0.04 4.32 4.27 1nbcA1 THR 100 HG23 -0.04 0.01 -0.24 -0.04 1.22 0.90 1nbcA1 LEU 101 H -0.09 0.83 0.25 -0.55 8.37 8.81 1nbcA1 LEU 101 HA -0.09 0.10 0.79 -0.75 4.35 4.40 1nbcA1 LEU 101 HB2 -0.16 -0.03 -0.06 -0.04 1.64 1.35 1nbcA1 LEU 101 HB3 -0.09 -0.03 0.15 -0.04 1.64 1.62 1nbcA1 LEU 101 HG -0.06 0.13 -0.16 -0.04 1.64 1.50 1nbcA1 LEU 101 HD13 -0.12 -0.03 -0.25 -0.04 0.93 0.49 1nbcA1 LEU 101 HD23 -0.10 0.03 -0.16 -0.04 0.89 0.62 1nbcA1 GLU 102 H -0.05 0.15 0.04 -0.55 8.60 8.19 1nbcA1 GLU 102 HA -0.03 0.05 0.56 -0.75 4.29 4.11 1nbcA1 GLU 102 HB2 -0.03 -0.02 0.00 -0.04 2.09 2.01 1nbcA1 GLU 102 HB3 -0.02 0.07 0.08 -0.04 1.99 2.08 1nbcA1 GLU 102 HG2 -0.04 -0.06 -0.14 -0.04 2.34 2.07 1nbcA1 GLU 102 HG3 -0.04 0.02 0.00 -0.04 2.34 2.29 1nbcA1 PRO 103 HA -0.01 0.17 0.29 -0.51 4.44 4.38 1nbcA1 PRO 103 HB2 -0.00 -0.06 0.03 -0.04 2.28 2.21 1nbcA1 PRO 103 HB3 -0.00 0.24 0.01 -0.04 2.02 2.23 1nbcA1 PRO 103 HG2 -0.01 0.14 -0.13 -0.04 2.03 1.99 1nbcA1 PRO 103 HG3 -0.01 -0.00 -0.68 -0.04 2.03 1.30 1nbcA1 PRO 103 HD2 -0.01 0.06 0.10 -0.04 3.68 3.79 1nbcA1 PRO 103 HD3 -0.02 0.01 0.04 -0.04 3.65 3.64 1nbcA1 GLY 104 H -0.00 0.78 0.33 -0.55 8.43 9.00 1nbcA1 GLY 104 HA2 0.01 0.02 0.37 -0.51 4.01 3.90 1nbcA1 GLY 104 HA3 0.01 -0.00 0.47 -0.51 4.01 3.97 1nbcA1 ALA 105 H -0.01 0.58 -0.38 -0.55 8.40 8.04 1nbcA1 ALA 105 HA 0.00 0.14 0.70 -0.75 4.34 4.43 1nbcA1 ALA 105 HB3 -0.05 -0.04 0.06 -0.04 1.41 1.33 1nbcA1 HIS 106 H -0.18 0.69 0.40 -0.55 8.41 8.78 1nbcA1 HIS 106 HA -0.08 0.23 0.88 -0.75 4.63 4.90 1nbcA1 HIS 106 HB2 -0.10 0.05 -0.19 -0.04 3.26 2.98 1nbcA1 HIS 106 HB3 -0.07 0.01 -0.25 -0.04 3.20 2.85 1nbcA1 HIS 106 HD2 -0.12 0.05 -0.47 -0.04 6.97 6.39 1nbcA1 HIS 106 HE1 0.01 0.01 -0.08 -0.04 7.75 7.64 1nbcA1 VAL 107 H 0.02 0.57 0.34 -0.55 8.24 8.63 1nbcA1 VAL 107 HA -0.15 0.32 1.21 -0.75 4.13 4.75 1nbcA1 VAL 107 HB -0.15 -0.05 -0.03 -0.04 2.12 1.85 1nbcA1 VAL 107 HG13 -0.05 0.02 -0.00 -0.04 0.97 0.89 1nbcA1 VAL 107 HG23 -0.02 0.01 -0.15 -0.04 0.95 0.74 1nbcA1 GLN 108 H -0.03 0.55 0.36 -0.55 8.47 8.80 1nbcA1 GLN 108 HA 0.09 0.35 1.08 -0.75 4.36 5.13 1nbcA1 GLN 108 HB2 0.12 -0.05 0.13 -0.04 2.15 2.31 1nbcA1 GLN 108 HB3 0.25 0.01 -0.03 -0.04 2.02 2.21 1nbcA1 GLN 108 HG2 -0.06 0.05 0.02 -0.04 2.40 2.37 1nbcA1 GLN 108 HG3 0.28 -0.03 -0.18 -0.04 2.39 2.41 1nbcA1 GLN 108 HE21 0.30 0.00 -0.07 -0.04 6.97 7.16 1nbcA1 GLN 108 HE22 0.75 0.01 -0.10 -0.04 7.69 8.31 1nbcA1 ILE 109 H 0.25 0.68 0.29 -0.55 8.25 8.92 1nbcA1 ILE 109 HA 0.13 0.18 1.06 -0.75 4.18 4.80 1nbcA1 ILE 109 HB 0.32 -0.08 0.13 -0.04 1.89 2.22 1nbcA1 ILE 109 HG12 0.21 0.02 -0.14 -0.04 1.49 1.53 1nbcA1 ILE 109 HG13 0.19 -0.10 -0.68 -0.04 1.21 0.58 1nbcA1 ILE 109 HG23 0.21 0.00 -0.18 -0.04 0.93 0.92 1nbcA1 ILE 109 HD13 0.22 0.00 -0.17 -0.04 0.88 0.89 1nbcA1 GLN 110 H 0.15 0.77 0.30 -0.55 8.47 9.15 1nbcA1 GLN 110 HA 0.10 0.15 0.97 -0.75 4.36 4.83 1nbcA1 GLN 110 HB2 0.16 -0.10 0.27 -0.04 2.15 2.44 1nbcA1 GLN 110 HB3 0.08 0.04 0.10 -0.04 2.02 2.20 1nbcA1 GLN 110 HG2 0.14 0.04 -0.06 -0.04 2.40 2.49 1nbcA1 GLN 110 HG3 0.25 -0.06 -0.18 -0.04 2.39 2.36 1nbcA1 GLN 110 HE21 0.08 -0.00 -0.05 -0.04 6.97 6.95 1nbcA1 GLN 110 HE22 0.06 0.03 -0.04 -0.04 7.69 7.71 1nbcA1 GLY 111 H 0.14 0.69 0.28 -0.55 8.43 9.00 1nbcA1 GLY 111 HA2 -0.01 0.15 1.07 -0.51 4.01 4.72 1nbcA1 GLY 111 HA3 0.31 -0.01 0.34 -0.51 4.01 4.13 1nbcA1 ARG 112 H -0.18 0.39 0.32 -0.55 8.46 8.44 1nbcA1 ARG 112 HA 0.03 0.29 0.83 -0.75 4.34 4.73 1nbcA1 ARG 112 HB2 0.03 0.08 -0.16 -0.04 1.90 1.81 1nbcA1 ARG 112 HB3 0.11 -0.04 -0.05 -0.04 1.80 1.78 1nbcA1 ARG 112 HG2 0.34 -0.03 -0.28 -0.04 1.67 1.66 1nbcA1 ARG 112 HG3 0.08 0.02 -0.03 -0.04 1.67 1.71 1nbcA1 ARG 112 HD2 0.05 -0.01 -0.11 -0.04 3.22 3.11 1nbcA1 ARG 112 HD3 0.01 -0.00 -0.10 -0.04 3.22 3.09 1nbcA1 PHE 113 H -0.19 0.53 0.41 -0.55 8.34 8.53 1nbcA1 PHE 113 HA 0.21 0.25 0.74 -0.75 4.62 5.07 1nbcA1 PHE 113 HB2 0.27 0.07 0.13 -0.04 3.15 3.58 1nbcA1 PHE 113 HB3 0.46 -0.06 0.08 -0.04 3.06 3.49 1nbcA1 PHE 113 HD2 0.12 0.01 -0.22 -0.04 7.28 7.14 1nbcA1 PHE 113 HE2 -0.46 -0.00 -0.16 -0.04 7.38 6.72 1nbcA1 PHE 113 HZ -0.69 -0.01 -0.16 -0.04 7.32 6.41 1nbcA1 ALA 114 H 0.11 0.54 0.38 -0.55 8.40 8.89 1nbcA1 ALA 114 HA 0.22 0.08 0.50 -0.75 4.34 4.39 1nbcA1 ALA 114 HB3 -0.52 0.03 0.10 -0.04 1.41 0.98 1nbcA1 LYS 115 H -0.18 0.27 0.18 -0.55 8.42 8.14 1nbcA1 LYS 115 HA -0.20 0.20 0.75 -0.75 4.32 4.32 1nbcA1 LYS 115 HB2 -0.24 -0.03 0.16 -0.04 1.87 1.71 1nbcA1 LYS 115 HB3 -0.18 -0.08 0.07 -0.04 1.79 1.55 1nbcA1 LYS 115 HG2 -0.20 0.01 -0.05 -0.04 1.46 1.18 1nbcA1 LYS 115 HG3 -0.48 -0.05 -0.05 -0.04 1.46 0.84 1nbcA1 LYS 115 HD2 -0.51 0.16 -0.21 -0.04 1.69 1.09 1nbcA1 LYS 115 HD3 -0.23 -0.11 -0.08 -0.04 1.68 1.22 1nbcA1 LYS 115 HE2 -0.19 -0.06 -0.05 -0.04 2.99 2.65 1nbcA1 LYS 115 HE3 -0.88 -0.11 -0.08 -0.04 2.99 1.88 1nbcA1 ASN 116 H -0.17 0.72 0.29 -0.55 8.53 8.82 1nbcA1 ASN 116 HA -0.20 0.12 0.31 -0.75 4.76 4.24 1nbcA1 ASN 116 HB2 -0.07 -0.03 0.09 -0.04 2.88 2.84 1nbcA1 ASN 116 HB3 -0.01 0.01 0.09 -0.04 2.79 2.84 1nbcA1 ASN 116 HD21 -0.07 0.06 -0.18 -0.04 7.03 6.80 1nbcA1 ASN 116 HD22 -0.04 -0.03 -0.06 -0.04 7.74 7.58 1nbcA1 ASP 117 H -0.09 -0.00 -0.42 -0.55 8.40 7.33 1nbcA1 ASP 117 HA 0.14 0.23 0.82 -0.75 4.63 5.07 1nbcA1 ASP 117 HB2 0.06 0.04 0.11 -0.04 2.71 2.88 1nbcA1 ASP 117 HB3 0.02 -0.01 -0.02 -0.04 2.70 2.66 1nbcA1 TRP 118 H -0.21 0.43 -0.21 -0.55 7.97 7.43 1nbcA1 TRP 118 HA 0.05 0.10 0.39 -0.75 4.62 4.41 1nbcA1 TRP 118 HB2 0.02 0.14 -0.22 -0.04 3.23 3.13 1nbcA1 TRP 118 HB3 0.02 -0.05 0.20 -0.04 3.23 3.37 1nbcA1 TRP 118 HD1 0.06 0.01 -0.28 -0.04 7.22 6.97 1nbcA1 TRP 118 HE1 0.13 -0.02 -0.08 -0.04 10.20 10.19 1nbcA1 TRP 118 HE3 0.06 0.01 0.05 -0.04 7.59 7.66 1nbcA1 TRP 118 HZ2 -0.03 -0.02 -0.08 -0.04 7.44 7.27 1nbcA1 TRP 118 HZ3 0.03 -0.03 -0.08 -0.04 7.13 7.01 1nbcA1 TRP 118 HH2 -0.25 -0.03 -0.09 -0.04 7.19 6.78 1nbcA1 SER 119 H -0.03 -0.12 -0.22 -0.55 8.46 7.55 1nbcA1 SER 119 HA 0.04 0.12 0.57 -0.75 4.49 4.47 1nbcA1 SER 119 HB2 -0.05 0.05 0.08 -0.04 3.95 3.99 1nbcA1 SER 119 HB3 -0.01 0.00 0.01 -0.04 3.93 3.89 1nbcA1 ASN 120 H -0.01 0.05 0.13 -0.55 8.53 8.15 1nbcA1 ASN 120 HA 0.02 0.19 0.43 -0.75 4.76 4.65 1nbcA1 ASN 120 HB2 0.01 -0.05 0.06 -0.04 2.88 2.86 1nbcA1 ASN 120 HB3 0.05 0.10 0.04 -0.04 2.79 2.93 1nbcA1 ASN 120 HD21 0.03 -0.00 -0.05 -0.04 7.03 6.97 1nbcA1 ASN 120 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.70 1nbcA1 TYR 121 H 0.17 0.64 0.42 -0.55 8.29 8.98 1nbcA1 TYR 121 HA 0.06 0.26 0.79 -0.75 4.56 4.91 1nbcA1 TYR 121 HB2 -0.00 -0.01 -0.08 -0.04 3.06 2.92 1nbcA1 TYR 121 HB3 0.06 -0.02 -0.08 -0.04 2.98 2.90 1nbcA1 TYR 121 HD2 0.09 0.05 -0.14 -0.04 7.15 7.11 1nbcA1 TYR 121 HE2 0.13 -0.03 -0.16 -0.04 6.85 6.76 1nbcA1 THR 122 H 0.21 0.29 0.10 -0.55 8.28 8.33 1nbcA1 THR 122 HA 0.04 0.31 0.98 -0.75 4.39 4.97 1nbcA1 THR 122 HB 0.09 -0.01 0.13 -0.04 4.32 4.49 1nbcA1 THR 122 HG23 0.03 -0.05 -0.05 -0.04 1.22 1.11 1nbcA1 GLN 123 H -0.09 0.74 0.31 -0.55 8.47 8.88 1nbcA1 GLN 123 HA -0.08 0.12 0.80 -0.75 4.36 4.45 1nbcA1 GLN 123 HB2 -0.62 0.07 0.05 -0.04 2.15 1.61 1nbcA1 GLN 123 HB3 -1.22 -0.06 0.09 -0.04 2.02 0.79 1nbcA1 GLN 123 HG2 -0.16 -0.09 -0.15 -0.04 2.40 1.96 1nbcA1 GLN 123 HG3 -0.17 0.21 -0.07 -0.04 2.39 2.33 1nbcA1 GLN 123 HE21 0.06 0.30 -0.04 -0.04 6.97 7.25 1nbcA1 GLN 123 HE22 -0.13 0.56 -0.20 -0.04 7.69 7.88 1nbcA1 SER 124 H -0.06 0.09 -0.05 -0.55 8.46 7.90 1nbcA1 SER 124 HA 0.01 0.17 0.47 -0.75 4.49 4.39 1nbcA1 SER 124 HB2 0.04 0.04 0.12 -0.04 3.95 4.12 1nbcA1 SER 124 HB3 0.00 -0.00 0.11 -0.04 3.93 3.99 1nbcA1 ASN 125 H 0.06 0.13 -0.51 -0.55 8.53 7.67 1nbcA1 ASN 125 HA 0.11 0.23 0.79 -0.75 4.76 5.13 1nbcA1 ASN 125 HB2 0.09 0.09 0.24 -0.04 2.88 3.26 1nbcA1 ASN 125 HB3 0.07 -0.00 -0.02 -0.04 2.79 2.80 1nbcA1 ASN 125 HD21 0.08 -0.03 0.01 -0.04 7.03 7.05 1nbcA1 ASN 125 HD22 0.07 0.03 0.03 -0.04 7.74 7.83 1nbcA1 ASP 126 H 0.16 0.38 -0.18 -0.55 8.40 8.21 1nbcA1 ASP 126 HA 0.26 0.07 0.99 -0.75 4.63 5.20 1nbcA1 ASP 126 HB2 0.25 0.19 0.26 -0.04 2.71 3.37 1nbcA1 ASP 126 HB3 0.33 -0.01 0.10 -0.04 2.70 3.08 1nbcA1 TYR 127 H 0.33 0.49 0.27 -0.55 8.29 8.82 1nbcA1 TYR 127 HA 0.13 0.01 0.26 -0.75 4.56 4.20 1nbcA1 TYR 127 HB2 0.05 -0.03 -0.05 -0.04 3.06 2.99 1nbcA1 TYR 127 HB3 0.11 -0.05 0.06 -0.04 2.98 3.06 1nbcA1 TYR 127 HD2 -0.01 -0.05 -0.04 -0.04 7.15 7.01 1nbcA1 TYR 127 HE2 -0.17 0.06 -0.04 -0.04 6.85 6.65 1nbcA1 SER 128 H 0.11 0.56 0.13 -0.55 8.46 8.71 1nbcA1 SER 128 HA 0.04 0.21 0.68 -0.75 4.49 4.66 1nbcA1 SER 128 HB2 -1.27 -0.03 0.06 -0.04 3.95 2.67 1nbcA1 SER 128 HB3 -0.25 -0.05 0.14 -0.04 3.93 3.73 1nbcA1 PHE 129 H 0.35 0.30 -0.34 -0.55 8.34 8.10 1nbcA1 PHE 129 HA 0.42 -0.11 0.26 -0.75 4.62 4.44 1nbcA1 PHE 129 HB2 0.23 -0.05 0.15 -0.04 3.15 3.43 1nbcA1 PHE 129 HB3 0.15 0.12 0.14 -0.04 3.06 3.43 1nbcA1 PHE 129 HD2 0.15 -0.01 -0.06 -0.04 7.28 7.32 1nbcA1 PHE 129 HE2 0.02 0.06 -0.04 -0.04 7.38 7.38 1nbcA1 PHE 129 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 1nbcA1 LYS 130 H -0.40 0.06 0.04 -0.55 8.42 7.56 1nbcA1 LYS 130 HA -0.71 0.13 0.71 -0.75 4.32 3.70 1nbcA1 LYS 130 HB2 -1.46 0.15 -0.26 -0.04 1.87 0.26 1nbcA1 LYS 130 HB3 -0.33 -0.11 0.05 -0.04 1.79 1.37 1nbcA1 LYS 130 HG2 -1.15 -0.03 -0.08 -0.04 1.46 0.16 1nbcA1 LYS 130 HG3 -0.57 0.00 -0.18 -0.04 1.46 0.67 1nbcA1 LYS 130 HD2 -0.73 0.02 0.04 -0.04 1.69 0.98 1nbcA1 LYS 130 HD3 -2.11 0.07 0.04 -0.04 1.68 -0.37 1nbcA1 LYS 130 HE2 -0.62 -0.03 -0.01 -0.04 2.99 2.29 1nbcA1 LYS 130 HE3 -0.39 -0.00 -0.02 -0.04 2.99 2.54 1nbcA1 SER 131 H -0.71 0.17 0.08 -0.55 8.46 7.46 1nbcA1 SER 131 HA -0.32 0.15 0.65 -0.75 4.49 4.22 1nbcA1 SER 131 HB2 -0.19 -0.00 0.08 -0.04 3.95 3.80 1nbcA1 SER 131 HB3 -0.15 -0.01 0.15 -0.04 3.93 3.87 1nbcA1 ALA 132 H -0.10 0.50 0.35 -0.55 8.40 8.60 1nbcA1 ALA 132 HA -0.16 0.06 0.54 -0.75 4.34 4.03 1nbcA1 ALA 132 HB3 -0.22 0.03 0.02 -0.04 1.41 1.20 1nbcA1 SER 133 H -0.21 0.14 0.16 -0.55 8.46 8.00 1nbcA1 SER 133 HA -0.21 0.19 0.70 -0.75 4.49 4.42 1nbcA1 SER 133 HB2 -0.14 0.01 0.14 -0.04 3.95 3.92 1nbcA1 SER 133 HB3 -0.12 -0.01 0.07 -0.04 3.93 3.83 1nbcA1 GLN 134 H -0.56 0.18 -0.14 -0.55 8.47 7.40 1nbcA1 GLN 134 HA -1.10 0.13 0.60 -0.75 4.36 3.24 1nbcA1 GLN 134 HB2 -0.21 0.04 -0.03 -0.04 2.15 1.90 1nbcA1 GLN 134 HB3 -0.27 0.07 -0.20 -0.04 2.02 1.58 1nbcA1 GLN 134 HG2 -0.20 -0.07 -0.19 -0.04 2.40 1.89 1nbcA1 GLN 134 HG3 -0.25 -0.04 -0.12 -0.04 2.39 1.94 1nbcA1 GLN 134 HE21 -0.05 0.00 -0.05 -0.04 6.97 6.83 1nbcA1 GLN 134 HE22 -0.09 -0.01 -0.08 -0.04 7.69 7.47 1nbcA1 PHE 135 H -0.38 0.10 -0.00 -0.55 8.34 7.50 1nbcA1 PHE 135 HA 0.07 0.10 0.12 -0.75 4.62 4.16 1nbcA1 PHE 135 HB2 -0.02 -0.02 0.01 -0.04 3.15 3.08 1nbcA1 PHE 135 HB3 0.05 -0.02 -0.22 -0.04 3.06 2.82 1nbcA1 PHE 135 HD2 0.08 0.04 -0.18 -0.04 7.28 7.17 1nbcA1 PHE 135 HE2 0.10 -0.02 -0.31 -0.04 7.38 7.11 1nbcA1 PHE 135 HZ 0.16 -0.03 -0.14 -0.04 7.32 7.28 1nbcA1 VAL 136 H 0.15 0.64 0.38 -0.55 8.24 8.87 1nbcA1 VAL 136 HA 0.08 0.17 0.89 -0.75 4.13 4.52 1nbcA1 VAL 136 HB 0.06 -0.02 0.13 -0.04 2.12 2.25 1nbcA1 VAL 136 HG13 -0.07 0.05 -0.10 -0.04 0.97 0.80 1nbcA1 VAL 136 HG23 -0.01 0.06 -0.05 -0.04 0.95 0.91 1nbcA1 GLU 137 H 0.16 0.13 0.16 -0.55 8.60 8.51 1nbcA1 GLU 137 HA 0.30 0.19 0.78 -0.75 4.29 4.80 1nbcA1 GLU 137 HB2 0.20 0.00 0.15 -0.04 2.09 2.41 1nbcA1 GLU 137 HB3 0.22 -0.03 0.22 -0.04 1.99 2.36 1nbcA1 GLU 137 HG2 0.34 -0.05 -0.10 -0.04 2.34 2.50 1nbcA1 GLU 137 HG3 0.71 0.09 0.06 -0.04 2.34 3.16 1nbcA1 TRP 138 H 0.58 0.36 0.27 -0.55 7.97 8.63 1nbcA1 TRP 138 HA 0.15 0.10 0.85 -0.75 4.62 4.96 1nbcA1 TRP 138 HB2 0.20 0.09 -0.25 -0.04 3.23 3.23 1nbcA1 TRP 138 HB3 0.25 0.00 0.08 -0.04 3.23 3.53 1nbcA1 TRP 138 HD1 -0.14 -0.04 -0.13 -0.04 7.22 6.88 1nbcA1 TRP 138 HE1 -0.09 0.49 -0.11 -0.04 10.20 10.45 1nbcA1 TRP 138 HE3 0.05 0.05 0.12 -0.04 7.59 7.77 1nbcA1 TRP 138 HZ2 -0.11 0.23 -0.11 -0.04 7.44 7.41 1nbcA1 TRP 138 HZ3 -0.02 -0.02 0.03 -0.04 7.13 7.08 1nbcA1 TRP 138 HH2 -0.07 0.00 0.02 -0.04 7.19 7.10 1nbcA1 ASP 139 H -0.18 0.20 0.13 -0.55 8.40 8.00 1nbcA1 ASP 139 HA -0.05 0.28 0.94 -0.75 4.63 5.05 1nbcA1 ASP 139 HB2 -0.42 -0.07 0.22 -0.04 2.71 2.41 1nbcA1 ASP 139 HB3 -0.31 0.02 0.06 -0.04 2.70 2.43 1nbcA1 GLN 140 H -1.75 0.10 -0.25 -0.55 8.47 6.04 1nbcA1 GLN 140 HA -0.46 0.27 0.94 -0.75 4.36 4.35 1nbcA1 GLN 140 HB2 -1.84 0.05 0.06 -0.04 2.15 0.38 1nbcA1 GLN 140 HB3 -1.34 0.07 0.11 -0.04 2.02 0.83 1nbcA1 GLN 140 HG2 -0.72 0.06 -0.10 -0.04 2.40 1.60 1nbcA1 GLN 140 HG3 -1.43 -0.16 -0.11 -0.04 2.39 0.65 1nbcA1 GLN 140 HE21 -0.14 -0.01 -0.00 -0.04 6.97 6.78 1nbcA1 GLN 140 HE22 -0.33 -0.05 -0.03 -0.04 7.69 7.24 1nbcA1 VAL 141 H -0.24 0.15 -0.27 -0.55 8.24 7.32 1nbcA1 VAL 141 HA 0.13 0.15 0.74 -0.75 4.13 4.40 1nbcA1 VAL 141 HB 0.25 0.06 0.08 -0.04 2.12 2.47 1nbcA1 VAL 141 HG13 -0.54 -0.02 0.00 -0.04 0.97 0.37 1nbcA1 VAL 141 HG23 0.13 -0.03 -0.07 -0.04 0.95 0.94 1nbcA1 THR 142 H 0.26 0.30 0.20 -0.55 8.28 8.49 1nbcA1 THR 142 HA 0.20 0.40 0.99 -0.75 4.39 5.23 1nbcA1 THR 142 HB -0.25 0.04 0.01 -0.04 4.32 4.08 1nbcA1 THR 142 HG23 0.08 -0.01 -0.46 -0.04 1.22 0.79 1nbcA1 ALA 143 H -0.11 0.47 0.33 -0.55 8.40 8.54 1nbcA1 ALA 143 HA 0.05 0.31 0.99 -0.75 4.34 4.94 1nbcA1 ALA 143 HB3 0.07 -0.01 -0.06 -0.04 1.41 1.36 1nbcA1 TYR 144 H 0.18 0.64 0.34 -0.55 8.29 8.89 1nbcA1 TYR 144 HA 0.04 0.29 0.97 -0.75 4.56 5.10 1nbcA1 TYR 144 HB2 -0.00 -0.07 -0.10 -0.04 3.06 2.85 1nbcA1 TYR 144 HB3 0.00 -0.05 -0.40 -0.04 2.98 2.49 1nbcA1 TYR 144 HD2 -0.01 0.08 -0.55 -0.04 7.15 6.63 1nbcA1 TYR 144 HE2 -0.03 -0.01 -0.26 -0.04 6.85 6.51 1nbcA1 LEU 145 H 0.10 0.63 0.15 -0.55 8.37 8.70 1nbcA1 LEU 145 HA 0.06 0.29 0.89 -0.75 4.35 4.83 1nbcA1 LEU 145 HB2 0.04 0.02 0.12 -0.04 1.64 1.78 1nbcA1 LEU 145 HB3 0.03 -0.00 0.02 -0.04 1.64 1.65 1nbcA1 LEU 145 HG 0.03 -0.05 -0.28 -0.04 1.64 1.30 1nbcA1 LEU 145 HD13 0.02 0.01 -0.09 -0.04 0.93 0.83 1nbcA1 LEU 145 HD23 0.01 0.02 -0.10 -0.04 0.89 0.78 1nbcA1 ASN 146 H 0.05 0.76 0.24 -0.55 8.53 9.03 1nbcA1 ASN 146 HA 0.02 0.05 0.37 -0.75 4.76 4.45 1nbcA1 ASN 146 HB2 0.03 0.11 -0.31 -0.04 2.88 2.67 1nbcA1 ASN 146 HB3 0.02 -0.00 0.25 -0.04 2.79 3.01 1nbcA1 ASN 146 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 1nbcA1 ASN 146 HD22 0.01 0.01 0.05 -0.04 7.74 7.77 1nbcA1 GLY 147 H 0.06 0.12 -0.27 -0.55 8.43 7.79 1nbcA1 GLY 147 HA2 -0.03 -0.02 0.18 -0.51 4.01 3.63 1nbcA1 GLY 147 HA3 0.00 0.09 0.26 -0.51 4.01 3.85 1nbcA1 VAL 148 H 0.10 0.46 -0.69 -0.55 8.24 7.56 1nbcA1 VAL 148 HA 0.11 0.11 0.82 -0.75 4.13 4.42 1nbcA1 VAL 148 HB 0.05 0.09 0.10 -0.04 2.12 2.33 1nbcA1 VAL 148 HG13 0.03 0.01 -0.13 -0.04 0.97 0.84 1nbcA1 VAL 148 HG23 0.03 0.03 -0.01 -0.04 0.95 0.97 1nbcA1 LEU 149 H 0.12 0.14 0.14 -0.55 8.37 8.23 1nbcA1 LEU 149 HA -0.40 0.12 0.55 -0.75 4.35 3.87 1nbcA1 LEU 149 HB2 0.08 -0.01 0.08 -0.04 1.64 1.76 1nbcA1 LEU 149 HB3 -0.01 -0.02 0.17 -0.04 1.64 1.74 1nbcA1 LEU 149 HG -0.15 -0.04 -0.29 -0.04 1.64 1.12 1nbcA1 LEU 149 HD13 -0.36 0.05 -0.05 -0.04 0.93 0.54 1nbcA1 LEU 149 HD23 -0.07 0.04 -0.03 -0.04 0.89 0.79 1nbcA1 VAL 150 H -0.17 0.60 0.43 -0.55 8.24 8.55 1nbcA1 VAL 150 HA -0.01 0.21 0.96 -0.75 4.13 4.54 1nbcA1 VAL 150 HB 0.06 -0.04 0.13 -0.04 2.12 2.22 1nbcA1 VAL 150 HG13 0.02 0.03 -0.16 -0.04 0.97 0.82 1nbcA1 VAL 150 HG23 0.04 -0.00 -0.26 -0.04 0.95 0.69 1nbcA1 TRP 151 H -0.06 0.24 0.24 -0.55 7.97 7.84 1nbcA1 TRP 151 HA -0.07 0.10 0.52 -0.75 4.62 4.42 1nbcA1 TRP 151 HB2 -0.04 0.12 -0.08 -0.04 3.23 3.19 1nbcA1 TRP 151 HB3 -0.06 -0.13 0.01 -0.04 3.23 3.01 1nbcA1 TRP 151 HD1 -0.01 0.12 -0.28 -0.04 7.22 7.00 1nbcA1 TRP 151 HE1 0.02 0.37 0.13 -0.04 10.20 10.68 1nbcA1 TRP 151 HE3 -0.00 0.20 0.13 -0.04 7.59 7.88 1nbcA1 TRP 151 HZ2 0.07 -0.07 0.01 -0.04 7.44 7.41 1nbcA1 TRP 151 HZ3 0.01 0.07 0.15 -0.04 7.13 7.32 1nbcA1 TRP 151 HH2 0.04 -0.01 0.07 -0.04 7.19 7.25 1nbcA1 GLY 152 H -1.00 0.07 0.15 -0.55 8.43 7.10 1nbcA1 GLY 152 HA2 -0.50 -0.03 0.49 -0.51 4.01 3.46 1nbcA1 GLY 152 HA3 -0.10 0.35 0.58 -0.51 4.01 4.33 1nbcA1 LYS 153 H -0.18 0.83 0.30 -0.55 8.42 8.82 1nbcA1 LYS 153 HA -0.13 0.09 0.89 -0.75 4.32 4.42 1nbcA1 LYS 153 HB2 -0.11 0.04 0.14 -0.04 1.87 1.91 1nbcA1 LYS 153 HB3 -0.08 0.06 -0.01 -0.04 1.79 1.72 1nbcA1 LYS 153 HG2 -0.15 0.01 -0.03 -0.04 1.46 1.25 1nbcA1 LYS 153 HG3 -0.22 -0.06 -0.06 -0.04 1.46 1.07 1nbcA1 LYS 153 HD2 -0.16 -0.03 -0.03 -0.04 1.69 1.43 1nbcA1 LYS 153 HD3 -0.09 0.02 -0.02 -0.04 1.68 1.55 1nbcA1 LYS 153 HE2 -0.09 -0.02 -0.01 -0.04 2.99 2.82 1nbcA1 LYS 153 HE3 -0.10 0.01 -0.01 -0.04 2.99 2.85 1nbcA1 GLU 154 H -0.11 0.10 0.08 -0.55 8.60 8.12 1nbcA1 GLU 154 HA -0.34 0.10 0.50 -0.75 4.29 3.80 1nbcA1 GLU 154 HB2 -0.12 -0.03 0.07 -0.04 2.09 1.97 1nbcA1 GLU 154 HB3 -0.23 0.09 0.01 -0.04 1.99 1.82 1nbcA1 GLU 154 HG2 0.10 -0.01 -0.08 -0.04 2.34 2.31 1nbcA1 GLU 154 HG3 0.01 -0.01 -0.09 -0.04 2.34 2.21 1nbcA1 PRO 155 HA -0.64 0.17 0.33 -0.51 4.44 3.79 1nbcA1 PRO 155 HB2 -0.51 -0.01 0.02 -0.04 2.28 1.74 1nbcA1 PRO 155 HB3 -1.42 0.04 0.01 -0.04 2.02 0.60 1nbcA1 PRO 155 HG2 -0.66 0.05 0.02 -0.04 2.03 1.39 1nbcA1 PRO 155 HG3 -1.09 -0.02 0.02 -0.04 2.03 0.89 1nbcA1 PRO 155 HD2 -1.50 0.05 0.13 -0.04 3.68 2.33 1nbcA1 PRO 155 HD3 -1.52 0.21 0.06 -0.04 3.65 2.36