============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 12 0.840 -22.470 32.406 -1.646 -99.200 -91.000 TYR 22 0.840 -11.705 39.348 -2.784 -99.200 -91.000 HIS 24 0.900 -15.183 38.228 2.679 -99.200 -91.000 TRP 40 1.040 -9.006 32.140 4.344 -99.200 -91.000 TRP6 40 1.020 -10.993 31.128 5.122 -99.200 -91.000 HIS 51 0.900 -2.064 31.711 15.206 -99.200 -91.000 TYR 54 0.840 -7.836 46.379 21.152 -99.200 -91.000 TYR 67 0.840 -6.934 26.364 5.346 -99.200 -91.000 TYR 77 0.840 -11.401 49.524 11.408 -99.200 -91.000 TRP 88 1.040 -17.715 43.296 34.212 -99.200 -91.000 TRP6 88 1.020 -16.437 41.551 35.167 -99.200 -91.000 TYR 100 0.840 -24.839 27.053 -2.967 -99.200 -91.000 TRP 109 1.040 -11.631 29.818 21.503 -99.200 -91.000 TRP6 109 1.020 -13.745 29.987 22.531 -99.200 -91.000 PHE 111 1.000 -10.305 35.759 25.520 -99.200 -91.000 HIS 127 0.900 -4.346 30.512 28.544 -99.200 -91.000 PHE 128 1.000 -11.471 30.560 27.064 -99.200 -91.000 PHE 130 1.000 -12.386 25.355 26.485 -99.200 -91.000 PHE 133 1.000 -13.728 22.584 21.965 -99.200 -91.000 TYR 174 0.840 -14.270 30.280 29.817 -99.200 -91.000 TYR 175 0.840 -21.694 28.508 32.384 -99.200 -91.000 HIS 179 0.900 -13.381 44.314 34.930 -99.200 -91.000 TRP 181 1.040 -10.322 49.727 29.589 -99.200 -91.000 TRP6 181 1.020 -10.953 51.851 30.420 -99.200 -91.000 PHE 190 1.000 -9.274 40.878 22.106 -99.200 -91.000 PHE 194 1.000 -10.982 30.381 15.144 -99.200 -91.000 PHE 196 1.000 -10.011 27.678 9.945 -99.200 -91.000 PHE 211 1.000 -12.545 35.778 19.485 -99.200 -91.000 PHE 212 1.000 -19.952 35.339 19.580 -99.200 -91.000 HIS 222 0.900 -34.103 40.021 15.100 -99.200 -91.000 PHE 232 1.000 -22.868 41.759 13.228 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d3rC1 ALA 1 HA 0.03 0.04 0.12 -0.75 4.34 3.77 2d3rC1 ALA 1 HB3 0.03 -0.07 0.11 -0.04 1.41 1.45 2d3rC1 ASP 2 H 0.03 0.02 0.10 -0.55 8.40 8.01 2d3rC1 ASP 2 HA 0.03 -0.40 0.53 -0.75 4.63 4.04 2d3rC1 ASP 2 HB2 0.03 0.12 0.03 -0.04 2.71 2.85 2d3rC1 ASP 2 HB3 0.02 0.03 0.10 -0.04 2.70 2.81 2d3rC1 THR 3 H 0.04 -0.08 0.19 -0.55 8.28 7.88 2d3rC1 THR 3 HA 0.06 0.05 0.36 -0.75 4.39 4.12 2d3rC1 THR 3 HB 0.04 -0.11 0.12 -0.04 4.32 4.33 2d3rC1 THR 3 HG23 0.04 0.03 -0.20 -0.04 1.22 1.04 2d3rC1 ILE 4 H 0.10 0.23 0.14 -0.55 8.25 8.18 2d3rC1 ILE 4 HA 0.04 0.37 0.55 -0.75 4.18 4.38 2d3rC1 ILE 4 HB 0.11 -0.09 -0.09 -0.04 1.89 1.78 2d3rC1 ILE 4 HG12 -0.02 1.01 0.09 -0.04 1.49 2.53 2d3rC1 ILE 4 HG13 -0.16 0.05 -0.23 -0.04 1.21 0.83 2d3rC1 ILE 4 HG23 -0.17 -0.01 -0.27 -0.04 0.93 0.43 2d3rC1 ILE 4 HD13 -0.16 -0.03 -0.08 -0.04 0.88 0.57 2d3rC1 VAL 5 H 0.03 0.65 0.28 -0.55 8.24 8.65 2d3rC1 VAL 5 HA 0.10 0.29 0.81 -0.75 4.13 4.57 2d3rC1 VAL 5 HB 0.02 -0.03 0.14 -0.04 2.12 2.21 2d3rC1 VAL 5 HG13 0.10 -0.00 -0.12 -0.04 0.97 0.91 2d3rC1 VAL 5 HG23 0.04 -0.01 -0.03 -0.04 0.95 0.90 2d3rC1 ALA 6 H 0.12 0.57 0.30 -0.55 8.40 8.84 2d3rC1 ALA 6 HA 0.09 0.26 1.05 -0.75 4.34 5.00 2d3rC1 ALA 6 HB3 0.06 -0.01 -0.16 -0.04 1.41 1.27 2d3rC1 VAL 7 H 0.21 0.69 0.35 -0.55 8.24 8.94 2d3rC1 VAL 7 HA 0.11 0.22 0.99 -0.75 4.13 4.70 2d3rC1 VAL 7 HB 0.27 -0.06 0.17 -0.04 2.12 2.45 2d3rC1 VAL 7 HG13 0.06 0.00 -0.13 -0.04 0.97 0.86 2d3rC1 VAL 7 HG23 0.22 -0.01 -0.15 -0.04 0.95 0.97 2d3rC1 GLU 8 H 0.04 0.79 0.31 -0.55 8.60 9.20 2d3rC1 GLU 8 HA -0.01 0.20 0.99 -0.75 4.29 4.71 2d3rC1 GLU 8 HB2 0.00 0.03 -0.11 -0.04 2.09 1.98 2d3rC1 GLU 8 HB3 0.05 0.00 -0.16 -0.04 1.99 1.85 2d3rC1 GLU 8 HG2 0.07 0.02 -0.12 -0.04 2.34 2.28 2d3rC1 GLU 8 HG3 0.04 -0.21 0.10 -0.04 2.34 2.23 2d3rC1 LEU 9 H -0.11 0.92 0.38 -0.55 8.37 9.01 2d3rC1 LEU 9 HA -0.41 0.13 0.97 -0.75 4.35 4.29 2d3rC1 LEU 9 HB2 -0.30 0.11 0.32 -0.04 1.64 1.73 2d3rC1 LEU 9 HB3 -0.62 -0.05 0.10 -0.04 1.64 1.03 2d3rC1 LEU 9 HG -1.26 -0.00 -0.03 -0.04 1.64 0.30 2d3rC1 LEU 9 HD13 -0.29 0.03 -0.22 -0.04 0.93 0.41 2d3rC1 LEU 9 HD23 -0.83 -0.01 -0.09 -0.04 0.89 -0.08 2d3rC1 ASP 10 H -0.13 0.49 0.14 -0.55 8.40 8.35 2d3rC1 ASP 10 HA -0.00 0.10 0.53 -0.75 4.63 4.50 2d3rC1 ASP 10 HB2 -0.26 -0.04 -0.03 -0.04 2.71 2.34 2d3rC1 ASP 10 HB3 -1.30 -0.01 0.10 -0.04 2.70 1.45 2d3rC1 THR 11 H 0.11 0.41 0.08 -0.55 8.28 8.32 2d3rC1 THR 11 HA 0.11 0.15 0.64 -0.75 4.39 4.54 2d3rC1 THR 11 HB 0.08 -0.00 -0.07 -0.04 4.32 4.28 2d3rC1 THR 11 HG23 0.25 0.03 -0.18 -0.04 1.22 1.28 2d3rC1 TYR 12 H 0.15 0.22 -0.04 -0.55 8.29 8.07 2d3rC1 TYR 12 HA 0.01 0.20 0.59 -0.75 4.56 4.62 2d3rC1 TYR 12 HB2 0.03 0.19 0.08 -0.04 3.06 3.32 2d3rC1 TYR 12 HB3 0.04 -0.10 0.09 -0.04 2.98 2.98 2d3rC1 TYR 12 HD2 -0.02 0.06 -0.15 -0.04 7.15 7.00 2d3rC1 TYR 12 HE2 -0.09 -0.05 -0.09 -0.04 6.85 6.59 2d3rC1 PRO 13 HA 0.06 0.13 0.44 -0.51 4.44 4.56 2d3rC1 PRO 13 HB2 -0.15 -0.06 -0.04 -0.04 2.28 1.99 2d3rC1 PRO 13 HB3 -0.05 0.32 -0.07 -0.04 2.02 2.17 2d3rC1 PRO 13 HG2 -0.24 0.03 -0.06 -0.04 2.03 1.72 2d3rC1 PRO 13 HG3 -0.10 -0.02 -0.24 -0.04 2.03 1.63 2d3rC1 PRO 13 HD2 -1.09 0.07 0.06 -0.04 3.68 2.67 2d3rC1 PRO 13 HD3 -0.36 0.18 0.09 -0.04 3.65 3.52 2d3rC1 ASN 14 H 0.09 0.31 0.08 -0.55 8.53 8.47 2d3rC1 ASN 14 HA 0.07 0.13 0.79 -0.75 4.76 4.99 2d3rC1 ASN 14 HB2 0.08 -0.01 0.19 -0.04 2.88 3.10 2d3rC1 ASN 14 HB3 0.11 -0.02 0.07 -0.04 2.79 2.91 2d3rC1 ASN 14 HD21 0.24 -0.02 -0.08 -0.04 7.03 7.13 2d3rC1 ASN 14 HD22 0.22 -0.03 -0.05 -0.04 7.74 7.84 2d3rC1 THR 15 H -0.04 0.34 -0.09 -0.55 8.28 7.95 2d3rC1 THR 15 HA -0.07 0.37 0.23 -0.75 4.39 4.17 2d3rC1 THR 15 HB -0.04 0.02 -0.01 -0.04 4.32 4.25 2d3rC1 THR 15 HG23 -0.09 0.05 -0.13 -0.04 1.22 1.01 2d3rC1 ASP 16 H 0.01 -0.00 -0.45 -0.55 8.40 7.41 2d3rC1 ASP 16 HA -0.01 0.14 0.54 -0.75 4.63 4.56 2d3rC1 ASP 16 HB2 0.01 0.04 0.04 -0.04 2.71 2.76 2d3rC1 ASP 16 HB3 0.01 -0.01 0.03 -0.04 2.70 2.70 2d3rC1 ILE 17 H 0.01 0.33 -0.21 -0.55 8.25 7.82 2d3rC1 ILE 17 HA -0.02 0.23 0.87 -0.75 4.18 4.50 2d3rC1 ILE 17 HB -0.01 0.04 0.16 -0.04 1.89 2.04 2d3rC1 ILE 17 HG12 0.04 -0.14 0.05 -0.04 1.49 1.40 2d3rC1 ILE 17 HG13 0.02 0.08 -0.01 -0.04 1.21 1.26 2d3rC1 ILE 17 HG23 0.00 -0.03 -0.10 -0.04 0.93 0.77 2d3rC1 ILE 17 HD13 0.04 -0.01 -0.01 -0.04 0.88 0.85 2d3rC1 GLY 18 H -0.04 0.28 -0.50 -0.55 8.43 7.63 2d3rC1 GLY 18 HA2 -0.06 0.05 0.20 -0.51 4.01 3.69 2d3rC1 GLY 18 HA3 -0.06 0.05 0.22 -0.51 4.01 3.71 2d3rC1 ASP 19 H -0.05 0.19 -0.41 -0.55 8.40 7.58 2d3rC1 ASP 19 HA -0.24 0.13 0.61 -0.75 4.63 4.38 2d3rC1 ASP 19 HB2 -0.02 -0.12 -0.35 -0.04 2.71 2.18 2d3rC1 ASP 19 HB3 -0.05 0.14 -0.16 -0.04 2.70 2.58 2d3rC1 PRO 20 HA -0.32 0.09 0.54 -0.51 4.44 4.25 2d3rC1 PRO 20 HB2 -1.56 -0.00 -0.09 -0.04 2.28 0.58 2d3rC1 PRO 20 HB3 -0.40 0.05 0.03 -0.04 2.02 1.65 2d3rC1 PRO 20 HG2 -0.80 0.13 -0.06 -0.04 2.03 1.26 2d3rC1 PRO 20 HG3 -0.46 0.01 -0.06 -0.04 2.03 1.47 2d3rC1 PRO 20 HD2 -1.21 0.04 0.16 -0.04 3.68 2.63 2d3rC1 PRO 20 HD3 -0.48 0.21 0.10 -0.04 3.65 3.44 2d3rC1 ASN 21 H -0.30 0.13 0.04 -0.55 8.53 7.85 2d3rC1 ASN 21 HA -0.15 0.09 0.17 -0.75 4.76 4.12 2d3rC1 ASN 21 HB2 -0.07 0.00 0.10 -0.04 2.88 2.87 2d3rC1 ASN 21 HB3 0.00 0.00 0.18 -0.04 2.79 2.94 2d3rC1 ASN 21 HD21 -0.02 -0.02 0.03 -0.04 7.03 6.98 2d3rC1 ASN 21 HD22 -0.01 -0.00 0.06 -0.04 7.74 7.75 2d3rC1 TYR 22 H -0.28 0.85 -0.14 -0.55 8.29 8.17 2d3rC1 TYR 22 HA -0.02 0.02 0.57 -0.75 4.56 4.38 2d3rC1 TYR 22 HB2 0.03 0.07 0.04 -0.04 3.06 3.16 2d3rC1 TYR 22 HB3 0.00 0.09 -0.10 -0.04 2.98 2.93 2d3rC1 TYR 22 HD2 0.07 0.27 -0.34 -0.04 7.15 7.10 2d3rC1 TYR 22 HE2 0.05 -0.02 -0.17 -0.04 6.85 6.67 2d3rC1 GLN 23 H 0.13 0.07 0.14 -0.55 8.47 8.26 2d3rC1 GLN 23 HA 0.15 0.05 0.42 -0.75 4.36 4.22 2d3rC1 GLN 23 HB2 -0.02 0.10 0.15 -0.04 2.15 2.34 2d3rC1 GLN 23 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 2d3rC1 GLN 23 HG2 -0.01 0.12 -0.04 -0.04 2.40 2.44 2d3rC1 GLN 23 HG3 -0.01 -0.08 0.11 -0.04 2.39 2.37 2d3rC1 GLN 23 HE21 -0.09 0.01 0.06 -0.04 6.97 6.91 2d3rC1 GLN 23 HE22 -0.06 -0.02 0.07 -0.04 7.69 7.64 2d3rC1 HIS 24 H 0.08 0.58 0.32 -0.55 8.41 8.85 2d3rC1 HIS 24 HA 0.40 -0.12 0.92 -0.75 4.63 5.08 2d3rC1 HIS 24 HB2 0.21 0.04 0.06 -0.04 3.26 3.54 2d3rC1 HIS 24 HB3 0.24 0.10 -0.32 -0.04 3.20 3.17 2d3rC1 HIS 24 HD2 0.06 -0.02 -0.36 -0.04 6.97 6.61 2d3rC1 HIS 24 HE1 0.01 -0.05 -0.05 -0.04 7.75 7.61 2d3rC1 ILE 25 H 0.31 0.75 0.33 -0.55 8.25 9.09 2d3rC1 ILE 25 HA -0.07 0.19 1.01 -0.75 4.18 4.56 2d3rC1 ILE 25 HB -0.22 -0.06 -0.09 -0.04 1.89 1.48 2d3rC1 ILE 25 HG12 -0.37 0.10 0.14 -0.04 1.49 1.32 2d3rC1 ILE 25 HG13 -0.45 -0.07 -0.07 -0.04 1.21 0.58 2d3rC1 ILE 25 HG23 0.04 0.02 -0.16 -0.04 0.93 0.79 2d3rC1 ILE 25 HD13 -0.07 -0.00 -0.20 -0.04 0.88 0.57 2d3rC1 GLY 26 H 0.03 0.67 0.38 -0.55 8.43 8.96 2d3rC1 GLY 26 HA2 0.10 0.27 1.18 -0.51 4.01 5.05 2d3rC1 GLY 26 HA3 0.14 0.02 0.31 -0.51 4.01 3.97 2d3rC1 ILE 27 H 0.02 0.63 0.32 -0.55 8.25 8.68 2d3rC1 ILE 27 HA 0.07 0.23 1.09 -0.75 4.18 4.81 2d3rC1 ILE 27 HB -0.01 -0.05 0.12 -0.04 1.89 1.90 2d3rC1 ILE 27 HG12 0.11 0.05 -0.11 -0.04 1.49 1.49 2d3rC1 ILE 27 HG13 0.07 -0.06 -0.36 -0.04 1.21 0.83 2d3rC1 ILE 27 HG23 0.07 0.00 -0.20 -0.04 0.93 0.76 2d3rC1 ILE 27 HD13 0.13 0.01 -0.26 -0.04 0.88 0.73 2d3rC1 ASN 28 H 0.07 0.61 0.24 -0.55 8.53 8.91 2d3rC1 ASN 28 HA -0.03 0.09 0.87 -0.75 4.76 4.94 2d3rC1 ASN 28 HB2 0.18 -0.12 0.00 -0.04 2.88 2.91 2d3rC1 ASN 28 HB3 0.15 0.27 -0.09 -0.04 2.79 3.08 2d3rC1 ASN 28 HD21 0.12 -0.00 -0.16 -0.04 7.03 6.95 2d3rC1 ASN 28 HD22 0.25 -0.02 -0.21 -0.04 7.74 7.73 2d3rC1 ILE 29 H -0.07 0.27 0.11 -0.55 8.25 8.01 2d3rC1 ILE 29 HA 0.06 0.20 0.99 -0.75 4.18 4.67 2d3rC1 ILE 29 HB -0.05 0.02 0.14 -0.04 1.89 1.96 2d3rC1 ILE 29 HG12 0.06 0.03 0.01 -0.04 1.49 1.55 2d3rC1 ILE 29 HG13 0.01 -0.08 -0.62 -0.04 1.21 0.47 2d3rC1 ILE 29 HG23 0.05 0.00 -0.06 -0.04 0.93 0.88 2d3rC1 ILE 29 HD13 0.16 -0.01 -0.11 -0.04 0.88 0.88 2d3rC1 LYS 30 H 0.14 0.71 0.16 -0.55 8.42 8.88 2d3rC1 LYS 30 HA 0.19 0.01 0.33 -0.75 4.32 4.10 2d3rC1 LYS 30 HB2 0.01 0.14 -0.25 -0.04 1.87 1.73 2d3rC1 LYS 30 HB3 0.00 0.00 0.14 -0.04 1.79 1.89 2d3rC1 LYS 30 HG2 0.07 -0.04 0.01 -0.04 1.46 1.46 2d3rC1 LYS 30 HG3 0.05 -0.04 -0.06 -0.04 1.46 1.37 2d3rC1 LYS 30 HD2 0.02 0.03 -0.06 -0.04 1.69 1.64 2d3rC1 LYS 30 HD3 0.03 -0.01 -0.09 -0.04 1.68 1.56 2d3rC1 LYS 30 HE2 0.03 -0.06 -0.10 -0.04 2.99 2.82 2d3rC1 LYS 30 HE3 0.02 0.03 -0.08 -0.04 2.99 2.91 2d3rC1 SER 31 H -0.23 0.09 -0.63 -0.55 8.46 7.14 2d3rC1 SER 31 HA -0.78 0.09 0.57 -0.75 4.49 3.61 2d3rC1 SER 31 HB2 -0.21 0.11 -0.12 -0.04 3.95 3.68 2d3rC1 SER 31 HB3 -0.21 0.10 -0.12 -0.04 3.93 3.66 2d3rC1 ILE 32 H -0.71 0.15 -0.00 -0.55 8.25 7.14 2d3rC1 ILE 32 HA -0.15 0.07 0.45 -0.75 4.18 3.80 2d3rC1 ILE 32 HB -0.04 -0.01 0.03 -0.04 1.89 1.82 2d3rC1 ILE 32 HG12 0.06 0.08 0.03 -0.04 1.49 1.62 2d3rC1 ILE 32 HG13 0.05 -0.03 0.05 -0.04 1.21 1.24 2d3rC1 ILE 32 HG23 -0.09 0.00 -0.06 -0.04 0.93 0.74 2d3rC1 ILE 32 HD13 0.23 -0.01 -0.09 -0.04 0.88 0.96 2d3rC1 ARG 33 H -0.20 0.04 -0.25 -0.55 8.46 7.49 2d3rC1 ARG 33 HA -0.07 0.13 0.52 -0.75 4.34 4.16 2d3rC1 ARG 33 HB2 -0.11 -0.03 0.08 -0.04 1.90 1.79 2d3rC1 ARG 33 HB3 -0.08 0.04 -0.04 -0.04 1.80 1.68 2d3rC1 ARG 33 HG2 -0.06 0.04 -0.10 -0.04 1.67 1.51 2d3rC1 ARG 33 HG3 -0.08 -0.00 -0.02 -0.04 1.67 1.53 2d3rC1 ARG 33 HD2 -0.08 0.06 0.03 -0.04 3.22 3.19 2d3rC1 ARG 33 HD3 -0.05 -0.06 -0.05 -0.04 3.22 3.01 2d3rC1 SER 34 H -0.04 0.18 0.11 -0.55 8.46 8.15 2d3rC1 SER 34 HA -0.06 -0.01 0.11 -0.75 4.49 3.77 2d3rC1 SER 34 HB2 -0.03 -0.00 -0.01 -0.04 3.95 3.86 2d3rC1 SER 34 HB3 -0.01 -0.02 -0.02 -0.04 3.93 3.85 2d3rC1 LYS 35 H -0.18 0.30 0.40 -0.55 8.42 8.38 2d3rC1 LYS 35 HA -0.20 0.11 0.56 -0.75 4.32 4.04 2d3rC1 LYS 35 HB2 -0.66 -0.01 0.13 -0.04 1.87 1.28 2d3rC1 LYS 35 HB3 -1.17 -0.04 0.11 -0.04 1.79 0.65 2d3rC1 LYS 35 HG2 -0.20 0.11 0.12 -0.04 1.46 1.45 2d3rC1 LYS 35 HG3 -0.26 -0.08 0.10 -0.04 1.46 1.17 2d3rC1 LYS 35 HD2 -0.10 -0.05 0.07 -0.04 1.69 1.56 2d3rC1 LYS 35 HD3 -0.12 0.03 0.10 -0.04 1.68 1.64 2d3rC1 LYS 35 HE2 -0.04 0.04 0.06 -0.04 2.99 3.02 2d3rC1 LYS 35 HE3 0.02 -0.05 0.04 -0.04 2.99 2.96 2d3rC1 ALA 36 H -0.12 0.22 -0.04 -0.55 8.40 7.91 2d3rC1 ALA 36 HA 0.00 0.15 0.54 -0.75 4.34 4.27 2d3rC1 ALA 36 HB3 0.10 0.00 -0.02 -0.04 1.41 1.45 2d3rC1 THR 37 H 0.04 0.26 0.21 -0.55 8.28 8.24 2d3rC1 THR 37 HA 0.09 0.24 1.06 -0.75 4.39 5.03 2d3rC1 THR 37 HB 0.08 0.02 0.03 -0.04 4.32 4.40 2d3rC1 THR 37 HG23 -0.06 -0.00 -0.20 -0.04 1.22 0.92 2d3rC1 THR 38 H 0.17 0.67 0.38 -0.55 8.28 8.96 2d3rC1 THR 38 HA 0.15 0.14 0.75 -0.75 4.39 4.68 2d3rC1 THR 38 HB 0.12 -0.05 -0.07 -0.04 4.32 4.28 2d3rC1 THR 38 HG23 0.08 -0.00 0.21 -0.04 1.22 1.47 2d3rC1 ARG 39 H 0.12 0.13 0.17 -0.55 8.46 8.31 2d3rC1 ARG 39 HA 0.31 0.14 0.49 -0.75 4.34 4.53 2d3rC1 ARG 39 HB2 -0.17 -0.04 0.16 -0.04 1.90 1.81 2d3rC1 ARG 39 HB3 -0.03 -0.02 0.12 -0.04 1.80 1.83 2d3rC1 ARG 39 HG2 -0.13 0.19 -0.02 -0.04 1.67 1.67 2d3rC1 ARG 39 HG3 -1.05 -0.02 0.00 -0.04 1.67 0.56 2d3rC1 ARG 39 HD2 -0.24 -0.04 -0.00 -0.04 3.22 2.90 2d3rC1 ARG 39 HD3 -0.10 -0.02 -0.09 -0.04 3.22 2.97 2d3rC1 TRP 40 H 0.41 0.49 0.30 -0.55 7.97 8.62 2d3rC1 TRP 40 HA 0.08 0.16 0.77 -0.75 4.62 4.88 2d3rC1 TRP 40 HB2 0.09 0.01 -0.24 -0.04 3.23 3.05 2d3rC1 TRP 40 HB3 0.09 -0.00 -0.32 -0.04 3.23 2.95 2d3rC1 TRP 40 HD1 0.11 0.05 -0.02 -0.04 7.22 7.32 2d3rC1 TRP 40 HE1 0.16 0.05 -0.20 -0.04 10.20 10.16 2d3rC1 TRP 40 HE3 -0.01 0.24 -0.27 -0.04 7.59 7.51 2d3rC1 TRP 40 HZ2 0.36 0.00 -0.15 -0.04 7.44 7.61 2d3rC1 TRP 40 HZ3 -0.02 0.03 -0.45 -0.04 7.13 6.65 2d3rC1 TRP 40 HH2 0.04 -0.03 -0.13 -0.04 7.19 7.03 2d3rC1 ASN 41 H -0.24 0.19 -0.06 -0.55 8.53 7.87 2d3rC1 ASN 41 HA -0.33 0.13 0.88 -0.75 4.76 4.68 2d3rC1 ASN 41 HB2 -0.06 -0.04 0.05 -0.04 2.88 2.79 2d3rC1 ASN 41 HB3 -0.15 0.10 0.01 -0.04 2.79 2.71 2d3rC1 ASN 41 HD21 -0.03 -0.01 -0.10 -0.04 7.03 6.84 2d3rC1 ASN 41 HD22 -0.02 -0.01 -0.08 -0.04 7.74 7.59 2d3rC1 VAL 42 H -0.71 0.12 -0.01 -0.55 8.24 7.09 2d3rC1 VAL 42 HA -0.64 0.03 0.34 -0.75 4.13 3.10 2d3rC1 VAL 42 HB -0.28 0.02 0.02 -0.04 2.12 1.85 2d3rC1 VAL 42 HG13 -0.04 -0.02 -0.05 -0.04 0.97 0.82 2d3rC1 VAL 42 HG23 -0.67 0.01 -0.04 -0.04 0.95 0.21 2d3rC1 GLN 43 H -0.20 0.12 -0.01 -0.55 8.47 7.84 2d3rC1 GLN 43 HA -0.26 0.16 0.74 -0.75 4.36 4.25 2d3rC1 GLN 43 HB2 -1.26 0.02 -0.05 -0.04 2.15 0.83 2d3rC1 GLN 43 HB3 -0.83 -0.05 0.20 -0.04 2.02 1.31 2d3rC1 GLN 43 HG2 -0.26 -0.01 0.04 -0.04 2.40 2.13 2d3rC1 GLN 43 HG3 -0.26 0.09 -0.01 -0.04 2.39 2.16 2d3rC1 GLN 43 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 2d3rC1 GLN 43 HE22 -0.08 0.05 -0.04 -0.04 7.69 7.58 2d3rC1 ASP 44 H -0.12 0.13 -0.05 -0.55 8.40 7.81 2d3rC1 ASP 44 HA -0.00 0.21 0.46 -0.75 4.63 4.54 2d3rC1 ASP 44 HB2 -0.03 0.01 0.12 -0.04 2.71 2.77 2d3rC1 ASP 44 HB3 -0.04 0.02 0.12 -0.04 2.70 2.76 2d3rC1 GLY 45 H 0.04 0.42 0.29 -0.55 8.43 8.64 2d3rC1 GLY 45 HA2 0.03 -0.09 0.33 -0.51 4.01 3.76 2d3rC1 GLY 45 HA3 -0.01 0.15 0.70 -0.51 4.01 4.34 2d3rC1 LYS 46 H -0.04 0.43 -0.02 -0.55 8.42 8.24 2d3rC1 LYS 46 HA 0.02 0.10 0.73 -0.75 4.32 4.42 2d3rC1 LYS 46 HB2 -0.33 0.03 0.09 -0.04 1.87 1.62 2d3rC1 LYS 46 HB3 0.04 0.04 0.02 -0.04 1.79 1.85 2d3rC1 LYS 46 HG2 -0.18 0.13 -0.02 -0.04 1.46 1.35 2d3rC1 LYS 46 HG3 -0.11 -0.01 0.02 -0.04 1.46 1.32 2d3rC1 LYS 46 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.60 2d3rC1 LYS 46 HD3 -0.03 -0.06 -0.54 -0.04 1.68 1.00 2d3rC1 LYS 46 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 2d3rC1 LYS 46 HE3 -0.06 0.03 -0.04 -0.04 2.99 2.88 2d3rC1 VAL 47 H 0.05 0.11 0.21 -0.55 8.24 8.06 2d3rC1 VAL 47 HA -0.03 0.24 0.84 -0.75 4.13 4.42 2d3rC1 VAL 47 HB 0.01 -0.05 0.21 -0.04 2.12 2.25 2d3rC1 VAL 47 HG13 -0.04 0.00 -0.07 -0.04 0.97 0.82 2d3rC1 VAL 47 HG23 0.03 -0.01 0.02 -0.04 0.95 0.95 2d3rC1 GLY 48 H -0.66 0.66 0.46 -0.55 8.43 8.34 2d3rC1 GLY 48 HA2 -0.53 0.27 1.02 -0.51 4.01 4.26 2d3rC1 GLY 48 HA3 -1.62 -0.05 0.37 -0.51 4.01 2.20 2d3rC1 THR 49 H -0.34 0.56 0.43 -0.55 8.28 8.38 2d3rC1 THR 49 HA -0.29 0.21 1.02 -0.75 4.39 4.57 2d3rC1 THR 49 HB -0.12 -0.05 0.07 -0.04 4.32 4.18 2d3rC1 THR 49 HG23 -0.40 -0.00 -0.04 -0.04 1.22 0.73 2d3rC1 ALA 50 H -0.57 0.56 0.39 -0.55 8.40 8.24 2d3rC1 ALA 50 HA -0.28 0.32 1.08 -0.75 4.34 4.71 2d3rC1 ALA 50 HB3 -0.90 -0.01 0.05 -0.04 1.41 0.51 2d3rC1 HIS 51 H -0.04 0.71 0.40 -0.55 8.41 8.93 2d3rC1 HIS 51 HA -0.05 0.24 1.10 -0.75 4.63 5.16 2d3rC1 HIS 51 HB2 -0.05 -0.03 0.17 -0.04 3.26 3.31 2d3rC1 HIS 51 HB3 -0.04 0.01 0.05 -0.04 3.20 3.18 2d3rC1 HIS 51 HD2 -0.06 0.08 -0.12 -0.04 6.97 6.82 2d3rC1 HIS 51 HE1 -0.02 -0.01 -0.09 -0.04 7.75 7.59 2d3rC1 ILE 52 H 0.02 0.86 0.44 -0.55 8.25 9.03 2d3rC1 ILE 52 HA 0.05 0.28 1.28 -0.75 4.18 5.03 2d3rC1 ILE 52 HB -0.02 -0.10 0.10 -0.04 1.89 1.84 2d3rC1 ILE 52 HG12 0.07 0.00 -0.09 -0.04 1.49 1.44 2d3rC1 ILE 52 HG13 -0.01 -0.13 -0.52 -0.04 1.21 0.51 2d3rC1 ILE 52 HG23 0.20 0.01 -0.06 -0.04 0.93 1.04 2d3rC1 ILE 52 HD13 -0.11 -0.00 -0.10 -0.04 0.88 0.63 2d3rC1 SER 53 H 0.03 0.78 0.44 -0.55 8.46 9.17 2d3rC1 SER 53 HA -0.16 0.22 1.15 -0.75 4.49 4.95 2d3rC1 SER 53 HB2 -0.04 0.01 0.07 -0.04 3.95 3.96 2d3rC1 SER 53 HB3 -0.10 -0.02 0.01 -0.04 3.93 3.79 2d3rC1 TYR 54 H -0.50 0.63 0.44 -0.55 8.29 8.31 2d3rC1 TYR 54 HA -0.20 0.33 0.61 -0.75 4.56 4.55 2d3rC1 TYR 54 HB2 -0.23 0.07 0.07 -0.04 3.06 2.93 2d3rC1 TYR 54 HB3 -1.32 -0.04 0.05 -0.04 2.98 1.62 2d3rC1 TYR 54 HD2 0.01 0.02 -0.32 -0.04 7.15 6.82 2d3rC1 TYR 54 HE2 0.05 0.18 -0.10 -0.04 6.85 6.94 2d3rC1 ASN 55 H -0.87 0.32 0.17 -0.55 8.53 7.61 2d3rC1 ASN 55 HA -0.34 0.21 1.02 -0.75 4.76 4.89 2d3rC1 ASN 55 HB2 -0.22 0.12 -0.05 -0.04 2.88 2.68 2d3rC1 ASN 55 HB3 -0.27 -0.05 0.17 -0.04 2.79 2.61 2d3rC1 ASN 55 HD21 -0.09 0.01 0.02 -0.04 7.03 6.93 2d3rC1 ASN 55 HD22 -0.12 0.08 0.06 -0.04 7.74 7.71 2d3rC1 SER 56 H -0.18 0.77 0.43 -0.55 8.46 8.94 2d3rC1 SER 56 HA -0.17 0.01 0.37 -0.75 4.49 3.95 2d3rC1 SER 56 HB2 0.11 0.05 0.15 -0.04 3.95 4.22 2d3rC1 SER 56 HB3 0.16 0.19 0.32 -0.04 3.93 4.56 2d3rC1 VAL 57 H -0.12 -0.02 -0.19 -0.55 8.24 7.36 2d3rC1 VAL 57 HA -0.03 0.19 0.59 -0.75 4.13 4.13 2d3rC1 VAL 57 HB -0.07 -0.07 0.07 -0.04 2.12 2.01 2d3rC1 VAL 57 HG13 -0.03 0.02 -0.02 -0.04 0.97 0.90 2d3rC1 VAL 57 HG23 -0.02 0.01 0.06 -0.04 0.95 0.96 2d3rC1 ALA 58 H -0.15 -0.01 0.01 -0.55 8.40 7.70 2d3rC1 ALA 58 HA -0.07 0.14 0.56 -0.75 4.34 4.21 2d3rC1 ALA 58 HB3 -0.11 -0.00 0.11 -0.04 1.41 1.37 2d3rC1 LYS 59 H -0.27 0.50 -0.14 -0.55 8.42 7.97 2d3rC1 LYS 59 HA -0.08 -0.01 0.31 -0.75 4.32 3.80 2d3rC1 LYS 59 HB2 -0.02 0.21 -0.21 -0.04 1.87 1.81 2d3rC1 LYS 59 HB3 0.05 -0.11 0.03 -0.04 1.79 1.72 2d3rC1 LYS 59 HG2 0.04 -0.10 0.06 -0.04 1.46 1.41 2d3rC1 LYS 59 HG3 -0.04 0.17 -0.31 -0.04 1.46 1.24 2d3rC1 LYS 59 HD2 -0.02 0.03 -0.09 -0.04 1.69 1.57 2d3rC1 LYS 59 HD3 -0.00 -0.14 -0.06 -0.04 1.68 1.44 2d3rC1 LYS 59 HE2 -0.02 0.05 0.03 -0.04 2.99 3.01 2d3rC1 LYS 59 HE3 -0.02 -0.07 0.02 -0.04 2.99 2.88 2d3rC1 ARG 60 H -0.11 -0.02 -0.43 -0.55 8.46 7.34 2d3rC1 ARG 60 HA 0.06 0.21 1.08 -0.75 4.34 4.93 2d3rC1 ARG 60 HB2 -0.02 0.06 -0.04 -0.04 1.90 1.86 2d3rC1 ARG 60 HB3 -0.03 -0.10 0.05 -0.04 1.80 1.67 2d3rC1 ARG 60 HG2 0.03 -0.07 -0.36 -0.04 1.67 1.23 2d3rC1 ARG 60 HG3 0.04 0.19 -0.09 -0.04 1.67 1.78 2d3rC1 ARG 60 HD2 -0.01 -0.04 -0.08 -0.04 3.22 3.05 2d3rC1 ARG 60 HD3 0.02 -0.03 -0.12 -0.04 3.22 3.04 2d3rC1 LEU 61 H 0.17 0.71 0.42 -0.55 8.37 9.12 2d3rC1 LEU 61 HA 0.23 0.26 1.11 -0.75 4.35 5.20 2d3rC1 LEU 61 HB2 0.22 -0.05 0.05 -0.04 1.64 1.81 2d3rC1 LEU 61 HB3 0.21 -0.02 0.13 -0.04 1.64 1.92 2d3rC1 LEU 61 HG 0.19 -0.01 -0.30 -0.04 1.64 1.47 2d3rC1 LEU 61 HD13 0.28 0.05 -0.09 -0.04 0.93 1.13 2d3rC1 LEU 61 HD23 0.18 -0.02 -0.12 -0.04 0.89 0.89 2d3rC1 SER 62 H 0.08 0.68 0.42 -0.55 8.46 9.09 2d3rC1 SER 62 HA 0.08 0.24 1.25 -0.75 4.49 5.30 2d3rC1 SER 62 HB2 0.03 0.03 -0.01 -0.04 3.95 3.96 2d3rC1 SER 62 HB3 0.04 -0.04 -0.08 -0.04 3.93 3.81 2d3rC1 ALA 63 H 0.05 0.84 0.50 -0.55 8.40 9.25 2d3rC1 ALA 63 HA 0.04 0.28 1.02 -0.75 4.34 4.93 2d3rC1 ALA 63 HB3 0.04 -0.02 0.01 -0.04 1.41 1.40 2d3rC1 ILE 64 H 0.02 0.56 0.39 -0.55 8.25 8.67 2d3rC1 ILE 64 HA -0.01 0.32 0.99 -0.75 4.18 4.73 2d3rC1 ILE 64 HB 0.01 0.01 -0.00 -0.04 1.89 1.87 2d3rC1 ILE 64 HG12 0.07 -0.08 -0.29 -0.04 1.49 1.14 2d3rC1 ILE 64 HG13 0.03 0.21 -0.03 -0.04 1.21 1.37 2d3rC1 ILE 64 HG23 0.06 -0.02 0.04 -0.04 0.93 0.97 2d3rC1 ILE 64 HD13 0.00 -0.02 -0.13 -0.04 0.88 0.69 2d3rC1 VAL 65 H -0.06 0.55 0.36 -0.55 8.24 8.55 2d3rC1 VAL 65 HA -0.10 0.36 1.32 -0.75 4.13 4.96 2d3rC1 VAL 65 HB -0.21 0.05 0.09 -0.04 2.12 2.00 2d3rC1 VAL 65 HG13 -0.34 -0.02 -0.15 -0.04 0.97 0.42 2d3rC1 VAL 65 HG23 -0.69 -0.01 -0.01 -0.04 0.95 0.20 2d3rC1 SER 66 H -0.07 0.65 0.43 -0.55 8.46 8.92 2d3rC1 SER 66 HA 0.09 0.22 1.10 -0.75 4.49 5.14 2d3rC1 SER 66 HB2 0.05 0.02 -0.18 -0.04 3.95 3.80 2d3rC1 SER 66 HB3 0.06 0.01 -0.18 -0.04 3.93 3.78 2d3rC1 TYR 67 H 0.21 0.65 0.33 -0.55 8.29 8.93 2d3rC1 TYR 67 HA 0.01 0.23 0.95 -0.75 4.56 5.00 2d3rC1 TYR 67 HB2 0.09 0.05 0.14 -0.04 3.06 3.30 2d3rC1 TYR 67 HB3 0.04 0.08 0.03 -0.04 2.98 3.09 2d3rC1 TYR 67 HD2 0.09 0.13 -0.11 -0.04 7.15 7.22 2d3rC1 TYR 67 HE2 0.07 0.13 -0.19 -0.04 6.85 6.82 2d3rC1 PRO 68 HA 0.06 -0.05 0.44 -0.51 4.44 4.38 2d3rC1 PRO 68 HB2 0.05 0.03 0.05 -0.04 2.28 2.37 2d3rC1 PRO 68 HB3 0.04 -0.00 0.09 -0.04 2.02 2.11 2d3rC1 PRO 68 HG2 0.06 0.03 0.12 -0.04 2.03 2.20 2d3rC1 PRO 68 HG3 0.04 0.02 0.08 -0.04 2.03 2.14 2d3rC1 PRO 68 HD2 0.17 0.08 0.23 -0.04 3.68 4.12 2d3rC1 PRO 68 HD3 0.13 0.33 0.32 -0.04 3.65 4.39 2d3rC1 GLY 69 H 0.05 0.08 0.21 -0.55 8.43 8.23 2d3rC1 GLY 69 HA2 0.03 0.01 0.36 -0.51 4.01 3.91 2d3rC1 GLY 69 HA3 0.04 0.23 0.83 -0.51 4.01 4.61 2d3rC1 GLY 70 H 0.06 0.21 0.11 -0.55 8.43 8.26 2d3rC1 GLY 70 HA2 0.04 -0.02 0.30 -0.51 4.01 3.82 2d3rC1 GLY 70 HA3 0.04 0.15 0.54 -0.51 4.01 4.22 2d3rC1 SER 71 H 0.08 0.12 -0.41 -0.55 8.46 7.71 2d3rC1 SER 71 HA 0.08 0.07 0.51 -0.75 4.49 4.40 2d3rC1 SER 71 HB2 0.07 0.02 0.01 -0.04 3.95 4.01 2d3rC1 SER 71 HB3 0.13 0.01 0.07 -0.04 3.93 4.10 2d3rC1 SER 72 H 0.10 0.32 0.35 -0.55 8.46 8.68 2d3rC1 SER 72 HA 0.18 0.19 0.95 -0.75 4.49 5.06 2d3rC1 SER 72 HB2 0.08 -0.00 -0.07 -0.04 3.95 3.92 2d3rC1 SER 72 HB3 0.08 -0.04 -0.39 -0.04 3.93 3.55 2d3rC1 ALA 73 H 0.11 0.56 0.39 -0.55 8.40 8.91 2d3rC1 ALA 73 HA 0.10 0.18 1.04 -0.75 4.34 4.90 2d3rC1 ALA 73 HB3 0.17 0.01 0.04 -0.04 1.41 1.58 2d3rC1 THR 74 H 0.06 0.22 0.23 -0.55 8.28 8.24 2d3rC1 THR 74 HA 0.02 0.30 1.13 -0.75 4.39 5.09 2d3rC1 THR 74 HB 0.02 0.08 0.13 -0.04 4.32 4.51 2d3rC1 THR 74 HG23 0.02 -0.00 -0.16 -0.04 1.22 1.04 2d3rC1 VAL 75 H 0.04 0.71 0.38 -0.55 8.24 8.81 2d3rC1 VAL 75 HA 0.06 0.12 0.57 -0.75 4.13 4.13 2d3rC1 VAL 75 HB 0.07 0.06 -0.19 -0.04 2.12 2.01 2d3rC1 VAL 75 HG13 0.05 -0.01 -0.25 -0.04 0.97 0.71 2d3rC1 VAL 75 HG23 0.08 0.03 -0.23 -0.04 0.95 0.79 2d3rC1 SER 76 H 0.09 0.29 0.16 -0.55 8.46 8.46 2d3rC1 SER 76 HA 0.11 0.27 0.84 -0.75 4.49 4.96 2d3rC1 SER 76 HB2 0.06 0.05 -0.07 -0.04 3.95 3.95 2d3rC1 SER 76 HB3 0.05 -0.03 0.04 -0.04 3.93 3.96 2d3rC1 TYR 77 H 0.20 0.75 0.34 -0.55 8.29 9.03 2d3rC1 TYR 77 HA 0.04 0.21 0.91 -0.75 4.56 4.97 2d3rC1 TYR 77 HB2 0.05 -0.03 -0.11 -0.04 3.06 2.93 2d3rC1 TYR 77 HB3 0.06 -0.02 -0.20 -0.04 2.98 2.77 2d3rC1 TYR 77 HD2 0.03 0.01 -0.08 -0.04 7.15 7.08 2d3rC1 TYR 77 HE2 0.02 0.01 0.03 -0.04 6.85 6.86 2d3rC1 ASP 78 H -1.29 0.29 -0.06 -0.55 8.40 6.79 2d3rC1 ASP 78 HA -0.08 0.20 0.02 -0.75 4.63 4.02 2d3rC1 ASP 78 HB2 -0.17 -0.07 -0.10 -0.04 2.71 2.34 2d3rC1 ASP 78 HB3 -0.32 0.04 0.15 -0.04 2.70 2.52 2d3rC1 VAL 79 H 0.02 0.81 0.43 -0.55 8.24 8.96 2d3rC1 VAL 79 HA -0.05 0.08 0.76 -0.75 4.13 4.16 2d3rC1 VAL 79 HB 0.07 0.04 -0.33 -0.04 2.12 1.86 2d3rC1 VAL 79 HG13 0.15 -0.01 -0.13 -0.04 0.97 0.94 2d3rC1 VAL 79 HG23 0.11 0.01 -0.10 -0.04 0.95 0.92 2d3rC1 ASP 80 H 0.01 0.20 0.14 -0.55 8.40 8.20 2d3rC1 ASP 80 HA 0.12 0.17 0.93 -0.75 4.63 5.09 2d3rC1 ASP 80 HB2 -0.00 0.09 0.11 -0.04 2.71 2.87 2d3rC1 ASP 80 HB3 -0.02 0.01 0.24 -0.04 2.70 2.88 2d3rC1 LEU 81 H 0.07 0.30 0.09 -0.55 8.37 8.28 2d3rC1 LEU 81 HA -0.07 0.05 0.27 -0.75 4.35 3.84 2d3rC1 LEU 81 HB2 -0.43 0.02 -0.01 -0.04 1.64 1.18 2d3rC1 LEU 81 HB3 -0.15 0.03 0.01 -0.04 1.64 1.48 2d3rC1 LEU 81 HG -0.54 0.09 -0.07 -0.04 1.64 1.08 2d3rC1 LEU 81 HD13 -0.62 0.00 -0.09 -0.04 0.93 0.18 2d3rC1 LEU 81 HD23 -0.05 -0.00 -0.11 -0.04 0.89 0.70 2d3rC1 ASN 82 H -0.10 0.07 -0.25 -0.55 8.53 7.69 2d3rC1 ASN 82 HA -0.33 0.11 0.40 -0.75 4.76 4.18 2d3rC1 ASN 82 HB2 -0.37 -0.06 -0.03 -0.04 2.88 2.38 2d3rC1 ASN 82 HB3 -0.72 0.06 -0.20 -0.04 2.79 1.88 2d3rC1 ASN 82 HD21 -0.90 0.04 -0.03 -0.04 7.03 6.09 2d3rC1 ASN 82 HD22 -1.00 0.01 -0.04 -0.04 7.74 6.67 2d3rC1 ASN 83 H -0.12 0.30 -0.26 -0.55 8.53 7.90 2d3rC1 ASN 83 HA -0.09 0.15 0.58 -0.75 4.76 4.65 2d3rC1 ASN 83 HB2 -0.05 0.05 0.08 -0.04 2.88 2.92 2d3rC1 ASN 83 HB3 -0.04 0.00 0.05 -0.04 2.79 2.76 2d3rC1 ASN 83 HD21 -0.07 -0.01 0.00 -0.04 7.03 6.90 2d3rC1 ASN 83 HD22 -0.05 0.01 0.05 -0.04 7.74 7.71 2d3rC1 ILE 84 H -0.04 0.01 -0.17 -0.55 8.25 7.50 2d3rC1 ILE 84 HA 0.00 0.09 0.43 -0.75 4.18 3.94 2d3rC1 ILE 84 HB -0.01 -0.02 0.05 -0.04 1.89 1.86 2d3rC1 ILE 84 HG12 -0.01 0.06 -0.06 -0.04 1.49 1.44 2d3rC1 ILE 84 HG13 0.03 -0.04 -0.10 -0.04 1.21 1.05 2d3rC1 ILE 84 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.75 2d3rC1 ILE 84 HD13 0.02 0.00 -0.11 -0.04 0.88 0.75 2d3rC1 LEU 85 H -0.02 0.51 -0.00 -0.55 8.37 8.32 2d3rC1 LEU 85 HA 0.03 0.01 0.34 -0.75 4.35 3.98 2d3rC1 LEU 85 HB2 0.03 0.07 -0.04 -0.04 1.64 1.66 2d3rC1 LEU 85 HB3 0.04 0.10 -0.07 -0.04 1.64 1.67 2d3rC1 LEU 85 HG -0.01 -0.09 -0.03 -0.04 1.64 1.46 2d3rC1 LEU 85 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.75 2d3rC1 LEU 85 HD23 -0.00 -0.02 -0.18 -0.04 0.89 0.65 2d3rC1 PRO 86 HA 0.10 0.13 0.63 -0.51 4.44 4.79 2d3rC1 PRO 86 HB2 0.14 -0.01 0.13 -0.04 2.28 2.50 2d3rC1 PRO 86 HB3 0.09 -0.00 0.16 -0.04 2.02 2.23 2d3rC1 PRO 86 HG2 0.09 0.20 0.01 -0.04 2.03 2.29 2d3rC1 PRO 86 HG3 0.07 -0.09 0.08 -0.04 2.03 2.05 2d3rC1 PRO 86 HD2 0.05 0.04 0.08 -0.04 3.68 3.81 2d3rC1 PRO 86 HD3 0.05 0.13 0.10 -0.04 3.65 3.89 2d3rC1 GLU 87 H 0.17 0.08 0.13 -0.55 8.60 8.43 2d3rC1 GLU 87 HA 0.19 0.09 0.40 -0.75 4.29 4.22 2d3rC1 GLU 87 HB2 0.22 -0.10 0.14 -0.04 2.09 2.31 2d3rC1 GLU 87 HB3 -0.04 0.11 0.08 -0.04 1.99 2.09 2d3rC1 GLU 87 HG2 0.31 0.03 -0.08 -0.04 2.34 2.56 2d3rC1 GLU 87 HG3 0.21 -0.02 0.05 -0.04 2.34 2.54 2d3rC1 TRP 88 H 0.30 0.05 -0.01 -0.55 7.97 7.77 2d3rC1 TRP 88 HA 0.06 0.27 0.88 -0.75 4.62 5.09 2d3rC1 TRP 88 HB2 -0.01 -0.07 0.07 -0.04 3.23 3.18 2d3rC1 TRP 88 HB3 -0.01 0.05 -0.02 -0.04 3.23 3.21 2d3rC1 TRP 88 HD1 -0.08 -0.06 -0.05 -0.04 7.22 6.99 2d3rC1 TRP 88 HE1 -0.32 -0.01 -0.05 -0.04 10.20 9.79 2d3rC1 TRP 88 HE3 0.02 -0.01 -0.39 -0.04 7.59 7.17 2d3rC1 TRP 88 HZ2 -0.24 -0.01 -0.04 -0.04 7.44 7.12 2d3rC1 TRP 88 HZ3 0.06 0.13 -0.14 -0.04 7.13 7.14 2d3rC1 TRP 88 HH2 0.05 0.01 -0.03 -0.04 7.19 7.18 2d3rC1 VAL 89 H 0.24 0.39 0.30 -0.55 8.24 8.62 2d3rC1 VAL 89 HA 0.10 0.10 0.81 -0.75 4.13 4.39 2d3rC1 VAL 89 HB -0.01 0.14 0.16 -0.04 2.12 2.37 2d3rC1 VAL 89 HG13 0.06 -0.02 -0.35 -0.04 0.97 0.61 2d3rC1 VAL 89 HG23 0.03 0.00 -0.18 -0.04 0.95 0.76 2d3rC1 ARG 90 H -0.01 0.53 0.07 -0.55 8.46 8.49 2d3rC1 ARG 90 HA 0.01 0.13 0.61 -0.75 4.34 4.34 2d3rC1 ARG 90 HB2 -0.03 0.03 -0.06 -0.04 1.90 1.80 2d3rC1 ARG 90 HB3 -0.07 0.05 -0.07 -0.04 1.80 1.67 2d3rC1 ARG 90 HG2 0.01 0.16 0.01 -0.04 1.67 1.80 2d3rC1 ARG 90 HG3 0.01 -0.19 -0.08 -0.04 1.67 1.36 2d3rC1 ARG 90 HD2 -0.07 0.25 0.02 -0.04 3.22 3.37 2d3rC1 ARG 90 HD3 -0.09 -0.06 -0.14 -0.04 3.22 2.89 2d3rC1 VAL 91 H -0.09 0.18 0.15 -0.55 8.24 7.93 2d3rC1 VAL 91 HA -0.49 0.34 1.23 -0.75 4.13 4.46 2d3rC1 VAL 91 HB -0.23 0.03 0.07 -0.04 2.12 1.95 2d3rC1 VAL 91 HG13 -0.40 -0.02 -0.10 -0.04 0.97 0.41 2d3rC1 VAL 91 HG23 -0.49 -0.02 -0.02 -0.04 0.95 0.38 2d3rC1 GLY 92 H -0.98 0.61 0.40 -0.55 8.43 7.91 2d3rC1 GLY 92 HA2 -0.00 0.02 0.66 -0.51 4.01 4.17 2d3rC1 GLY 92 HA3 -0.67 0.15 0.45 -0.51 4.01 3.43 2d3rC1 LEU 93 H -0.32 0.71 0.42 -0.55 8.37 8.63 2d3rC1 LEU 93 HA -0.22 0.23 1.10 -0.75 4.35 4.71 2d3rC1 LEU 93 HB2 -0.50 -0.06 0.07 -0.04 1.64 1.11 2d3rC1 LEU 93 HB3 -0.57 0.04 0.07 -0.04 1.64 1.14 2d3rC1 LEU 93 HG -1.89 -0.07 -0.24 -0.04 1.64 -0.61 2d3rC1 LEU 93 HD13 -0.90 -0.01 -0.08 -0.04 0.93 -0.10 2d3rC1 LEU 93 HD23 -1.08 0.01 -0.07 -0.04 0.89 -0.30 2d3rC1 SER 94 H -0.08 0.78 0.41 -0.55 8.46 9.02 2d3rC1 SER 94 HA -0.11 0.13 0.81 -0.75 4.49 4.57 2d3rC1 SER 94 HB2 -0.22 0.06 0.20 -0.04 3.95 3.95 2d3rC1 SER 94 HB3 -0.34 -0.08 -0.16 -0.04 3.93 3.31 2d3rC1 ALA 95 H -0.12 0.73 0.37 -0.55 8.40 8.84 2d3rC1 ALA 95 HA -0.08 0.17 0.78 -0.75 4.34 4.45 2d3rC1 ALA 95 HB3 -0.06 -0.02 -0.01 -0.04 1.41 1.28 2d3rC1 SER 96 H -0.03 0.40 0.31 -0.55 8.46 8.59 2d3rC1 SER 96 HA -0.04 0.32 0.94 -0.75 4.49 4.95 2d3rC1 SER 96 HB2 -0.04 -0.02 -0.01 -0.04 3.95 3.84 2d3rC1 SER 96 HB3 -0.06 -0.05 -0.29 -0.04 3.93 3.48 2d3rC1 THR 97 H -0.03 0.46 0.39 -0.55 8.28 8.55 2d3rC1 THR 97 HA 0.00 0.20 0.68 -0.75 4.39 4.52 2d3rC1 THR 97 HB -0.00 0.09 0.24 -0.04 4.32 4.61 2d3rC1 THR 97 HG23 0.01 0.02 0.18 -0.04 1.22 1.39 2d3rC1 GLY 98 H -0.02 0.69 0.09 -0.55 8.43 8.65 2d3rC1 GLY 98 HA2 -0.06 0.12 0.88 -0.51 4.01 4.44 2d3rC1 GLY 98 HA3 -0.08 -0.05 0.41 -0.51 4.01 3.78 2d3rC1 LEU 99 H -0.15 0.12 0.15 -0.55 8.37 7.94 2d3rC1 LEU 99 HA -0.16 0.10 0.64 -0.75 4.35 4.18 2d3rC1 LEU 99 HB2 -0.20 0.03 0.12 -0.04 1.64 1.55 2d3rC1 LEU 99 HB3 -0.37 -0.05 0.14 -0.04 1.64 1.32 2d3rC1 LEU 99 HG -0.65 0.02 -0.33 -0.04 1.64 0.65 2d3rC1 LEU 99 HD13 -0.18 0.01 0.03 -0.04 0.93 0.74 2d3rC1 LEU 99 HD23 -0.41 0.00 -0.03 -0.04 0.89 0.41 2d3rC1 TYR 100 H -0.18 -0.01 -0.03 -0.55 8.29 7.51 2d3rC1 TYR 100 HA -0.04 0.18 0.66 -0.75 4.56 4.61 2d3rC1 TYR 100 HB2 -0.15 -0.06 -0.21 -0.04 3.06 2.60 2d3rC1 TYR 100 HB3 -0.02 0.13 -0.29 -0.04 2.98 2.75 2d3rC1 TYR 100 HD2 -0.18 0.03 -0.05 -0.04 7.15 6.90 2d3rC1 TYR 100 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.78 2d3rC1 LYS 101 H 0.13 0.27 0.18 -0.55 8.42 8.44 2d3rC1 LYS 101 HA 0.04 0.21 0.94 -0.75 4.32 4.76 2d3rC1 LYS 101 HB2 0.02 0.02 -0.07 -0.04 1.87 1.81 2d3rC1 LYS 101 HB3 0.00 0.06 -0.44 -0.04 1.79 1.38 2d3rC1 LYS 101 HG2 0.03 -0.03 -0.04 -0.04 1.46 1.38 2d3rC1 LYS 101 HG3 0.03 -0.02 -0.18 -0.04 1.46 1.25 2d3rC1 LYS 101 HD2 0.00 -0.10 -0.63 -0.04 1.69 0.92 2d3rC1 LYS 101 HD3 -0.01 0.02 -0.19 -0.04 1.68 1.46 2d3rC1 LYS 101 HE2 0.02 -0.07 -0.23 -0.04 2.99 2.67 2d3rC1 LYS 101 HE3 0.00 0.28 -0.22 -0.04 2.99 3.01 2d3rC1 GLU 102 H 0.04 0.36 0.28 -0.55 8.60 8.73 2d3rC1 GLU 102 HA 0.05 0.14 0.52 -0.75 4.29 4.25 2d3rC1 GLU 102 HB2 0.08 -0.02 -0.03 -0.04 2.09 2.08 2d3rC1 GLU 102 HB3 0.07 -0.01 -0.22 -0.04 1.99 1.79 2d3rC1 GLU 102 HG2 0.05 0.05 -0.07 -0.04 2.34 2.33 2d3rC1 GLU 102 HG3 0.08 0.11 -0.50 -0.04 2.34 1.98 2d3rC1 THR 103 H 0.06 0.60 0.36 -0.55 8.28 8.75 2d3rC1 THR 103 HA 0.04 0.13 0.80 -0.75 4.39 4.61 2d3rC1 THR 103 HB 0.05 0.00 0.05 -0.04 4.32 4.39 2d3rC1 THR 103 HG23 0.04 0.09 0.03 -0.04 1.22 1.34 2d3rC1 ASN 104 H 0.03 0.19 0.02 -0.55 8.53 8.22 2d3rC1 ASN 104 HA 0.10 0.21 0.76 -0.75 4.76 5.08 2d3rC1 ASN 104 HB2 0.00 -0.12 0.13 -0.04 2.88 2.85 2d3rC1 ASN 104 HB3 0.01 0.03 0.04 -0.04 2.79 2.83 2d3rC1 ASN 104 HD21 0.07 -0.10 -0.21 -0.04 7.03 6.75 2d3rC1 ASN 104 HD22 0.08 0.03 -0.10 -0.04 7.74 7.71 2d3rC1 THR 105 H 0.12 0.52 -0.12 -0.55 8.28 8.25 2d3rC1 THR 105 HA 0.04 0.21 0.75 -0.75 4.39 4.64 2d3rC1 THR 105 HB 0.11 0.00 0.09 -0.04 4.32 4.49 2d3rC1 THR 105 HG23 0.08 -0.01 -0.30 -0.04 1.22 0.95 2d3rC1 ILE 106 H 0.01 0.81 0.37 -0.55 8.25 8.89 2d3rC1 ILE 106 HA 0.24 0.27 1.11 -0.75 4.18 5.03 2d3rC1 ILE 106 HB -0.08 -0.05 0.16 -0.04 1.89 1.88 2d3rC1 ILE 106 HG12 -0.07 0.04 -0.05 -0.04 1.49 1.37 2d3rC1 ILE 106 HG13 -0.20 -0.01 -0.06 -0.04 1.21 0.90 2d3rC1 ILE 106 HG23 0.35 -0.03 -0.06 -0.04 0.93 1.15 2d3rC1 ILE 106 HD13 0.01 0.01 -0.19 -0.04 0.88 0.67 2d3rC1 LEU 107 H 0.25 0.64 0.24 -0.55 8.37 8.96 2d3rC1 LEU 107 HA 0.27 0.10 0.79 -0.75 4.35 4.75 2d3rC1 LEU 107 HB2 0.15 0.01 -0.01 -0.04 1.64 1.75 2d3rC1 LEU 107 HB3 0.14 0.05 0.07 -0.04 1.64 1.87 2d3rC1 LEU 107 HG 0.12 -0.04 -0.18 -0.04 1.64 1.50 2d3rC1 LEU 107 HD13 0.11 0.00 -0.32 -0.04 0.93 0.68 2d3rC1 LEU 107 HD23 0.08 0.01 -0.06 -0.04 0.89 0.87 2d3rC1 SER 108 H 0.41 0.22 0.16 -0.55 8.46 8.71 2d3rC1 SER 108 HA 0.26 0.23 0.57 -0.75 4.49 4.80 2d3rC1 SER 108 HB2 0.15 0.07 0.21 -0.04 3.95 4.33 2d3rC1 SER 108 HB3 0.16 0.12 -0.30 -0.04 3.93 3.86 2d3rC1 TRP 109 H 0.39 0.66 0.34 -0.55 7.97 8.81 2d3rC1 TRP 109 HA 0.30 0.25 1.05 -0.75 4.62 5.46 2d3rC1 TRP 109 HB2 0.46 0.02 -0.16 -0.04 3.23 3.51 2d3rC1 TRP 109 HB3 0.66 -0.06 0.00 -0.04 3.23 3.78 2d3rC1 TRP 109 HD1 0.28 0.31 0.10 -0.04 7.22 7.87 2d3rC1 TRP 109 HE1 0.32 -0.03 -0.12 -0.04 10.20 10.33 2d3rC1 TRP 109 HE3 0.45 -0.03 -0.15 -0.04 7.59 7.82 2d3rC1 TRP 109 HZ2 0.26 -0.02 -0.24 -0.04 7.44 7.40 2d3rC1 TRP 109 HZ3 0.13 0.01 -0.26 -0.04 7.13 6.96 2d3rC1 TRP 109 HH2 0.05 0.08 -0.17 -0.04 7.19 7.11 2d3rC1 SER 110 H 0.36 1.04 0.54 -0.55 8.46 9.85 2d3rC1 SER 110 HA -0.44 0.33 1.16 -0.75 4.49 4.79 2d3rC1 SER 110 HB2 -0.13 -0.00 0.03 -0.04 3.95 3.81 2d3rC1 SER 110 HB3 -0.19 -0.02 0.21 -0.04 3.93 3.89 2d3rC1 PHE 111 H -0.88 0.53 0.40 -0.55 8.34 7.84 2d3rC1 PHE 111 HA -0.25 0.32 1.01 -0.75 4.62 4.94 2d3rC1 PHE 111 HB2 -0.42 0.05 -0.15 -0.04 3.15 2.59 2d3rC1 PHE 111 HB3 -2.03 -0.04 0.00 -0.04 3.06 0.95 2d3rC1 PHE 111 HD2 -0.12 -0.05 -0.20 -0.04 7.28 6.86 2d3rC1 PHE 111 HE2 0.07 -0.04 -0.18 -0.04 7.38 7.19 2d3rC1 PHE 111 HZ 0.04 -0.02 -0.14 -0.04 7.32 7.17 2d3rC1 THR 112 H -0.75 0.48 0.42 -0.55 8.28 7.88 2d3rC1 THR 112 HA -0.28 0.34 1.19 -0.75 4.39 4.90 2d3rC1 THR 112 HB -0.20 -0.09 0.16 -0.04 4.32 4.15 2d3rC1 THR 112 HG23 -0.07 -0.00 -0.05 -0.04 1.22 1.05 2d3rC1 SER 113 H -0.13 0.85 0.45 -0.55 8.46 9.09 2d3rC1 SER 113 HA -0.07 0.31 0.95 -0.75 4.49 4.92 2d3rC1 SER 113 HB2 0.16 0.02 -0.06 -0.04 3.95 4.04 2d3rC1 SER 113 HB3 0.17 -0.09 0.06 -0.04 3.93 4.03 2d3rC1 LYS 114 H 0.02 0.63 0.34 -0.55 8.42 8.85 2d3rC1 LYS 114 HA -0.02 0.21 1.13 -0.75 4.32 4.88 2d3rC1 LYS 114 HB2 -0.03 -0.01 0.08 -0.04 1.87 1.86 2d3rC1 LYS 114 HB3 -0.03 -0.07 -0.02 -0.04 1.79 1.64 2d3rC1 LYS 114 HG2 -0.04 -0.02 -0.05 -0.04 1.46 1.31 2d3rC1 LYS 114 HG3 -0.03 0.07 0.07 -0.04 1.46 1.53 2d3rC1 LYS 114 HD2 -0.05 0.00 -0.09 -0.04 1.69 1.52 2d3rC1 LYS 114 HD3 -0.05 -0.00 -0.23 -0.04 1.68 1.36 2d3rC1 LYS 114 HE2 -0.05 -0.01 -0.07 -0.04 2.99 2.81 2d3rC1 LYS 114 HE3 -0.06 0.01 -0.09 -0.04 2.99 2.80 2d3rC1 LEU 115 H -0.05 0.97 0.27 -0.55 8.37 9.02 2d3rC1 LEU 115 HA -0.08 0.24 0.98 -0.75 4.35 4.74 2d3rC1 LEU 115 HB2 -0.16 0.00 0.09 -0.04 1.64 1.53 2d3rC1 LEU 115 HB3 -0.22 -0.13 0.24 -0.04 1.64 1.49 2d3rC1 LEU 115 HG -0.28 0.32 -0.07 -0.04 1.64 1.57 2d3rC1 LEU 115 HD13 -0.75 -0.06 -0.15 -0.04 0.93 -0.07 2d3rC1 LEU 115 HD23 -0.25 -0.01 0.10 -0.04 0.89 0.68 2d3rC1 LYS 116 H -0.05 0.23 0.02 -0.55 8.42 8.06 2d3rC1 LYS 116 HA -0.06 -0.05 0.90 -0.75 4.32 4.36 2d3rC1 LYS 116 HB2 -0.04 -0.04 0.05 -0.04 1.87 1.80 2d3rC1 LYS 116 HB3 -0.04 0.18 0.11 -0.04 1.79 2.00 2d3rC1 LYS 116 HG2 -0.03 -0.04 -0.06 -0.04 1.46 1.28 2d3rC1 LYS 116 HG3 -0.03 -0.03 -0.03 -0.04 1.46 1.33 2d3rC1 LYS 116 HD2 -0.03 -0.00 -0.05 -0.04 1.69 1.57 2d3rC1 LYS 116 HD3 -0.03 0.03 -0.05 -0.04 1.68 1.58 2d3rC1 LYS 116 HE2 -0.03 -0.00 -0.10 -0.04 2.99 2.82 2d3rC1 LYS 116 HE3 -0.03 -0.04 -0.08 -0.04 2.99 2.80 2d3rC1 THR 117 H -0.05 0.21 0.01 -0.55 8.28 7.90 2d3rC1 THR 117 HA -0.06 -0.12 0.90 -0.75 4.39 4.36 2d3rC1 THR 117 HB -0.06 0.06 0.15 -0.04 4.32 4.42 2d3rC1 THR 117 HG23 -0.14 0.04 0.07 -0.04 1.22 1.15 2d3rC1 ASN 118 H -0.04 0.48 0.28 -0.55 8.53 8.70 2d3rC1 ASN 118 HA -0.02 0.12 0.86 -0.75 4.76 4.97 2d3rC1 ASN 118 HB2 -0.03 0.02 -0.12 -0.04 2.88 2.71 2d3rC1 ASN 118 HB3 -0.02 0.06 -0.11 -0.04 2.79 2.67 2d3rC1 ASN 118 HD21 -0.01 0.02 0.00 -0.04 7.03 7.00 2d3rC1 ASN 118 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.67 2d3rC1 SER 119 H -0.02 0.18 0.18 -0.55 8.46 8.26 2d3rC1 SER 119 HA -0.01 0.02 0.33 -0.75 4.49 4.06 2d3rC1 SER 119 HB2 -0.02 0.22 0.22 -0.04 3.95 4.33 2d3rC1 SER 119 HB3 -0.01 -0.01 0.17 -0.04 3.93 4.03 2d3rC1 THR 120 H -0.02 -0.17 -0.59 -0.55 8.28 6.95 2d3rC1 THR 120 HA -0.02 0.01 0.17 -0.75 4.39 3.79 2d3rC1 THR 120 HB -0.02 -0.17 0.12 -0.04 4.32 4.21 2d3rC1 THR 120 HG23 -0.02 -0.02 -0.11 -0.04 1.22 1.04 2d3rC1 ALA 121 H -0.02 0.03 0.10 -0.55 8.40 7.96 2d3rC1 ALA 121 HA -0.02 0.00 0.29 -0.75 4.34 3.86 2d3rC1 ALA 121 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 2d3rC1 ASP 122 H -0.02 0.19 0.10 -0.55 8.40 8.12 2d3rC1 ASP 122 HA -0.03 0.16 1.30 -0.75 4.63 5.30 2d3rC1 ASP 122 HB2 -0.02 -0.03 -0.08 -0.04 2.71 2.54 2d3rC1 ASP 122 HB3 -0.02 0.03 -0.26 -0.04 2.70 2.41 2d3rC1 ALA 123 H -0.05 0.14 0.27 -0.55 8.40 8.22 2d3rC1 ALA 123 HA -0.03 0.04 0.47 -0.75 4.34 4.06 2d3rC1 ALA 123 HB3 -0.08 0.06 0.11 -0.04 1.41 1.45 2d3rC1 GLN 124 H -0.06 0.46 0.11 -0.55 8.47 8.44 2d3rC1 GLN 124 HA 0.01 0.13 0.50 -0.75 4.36 4.25 2d3rC1 GLN 124 HB2 0.01 0.09 0.11 -0.04 2.15 2.31 2d3rC1 GLN 124 HB3 -0.13 -0.02 -0.03 -0.04 2.02 1.81 2d3rC1 GLN 124 HG2 -0.08 0.03 -0.14 -0.04 2.40 2.17 2d3rC1 GLN 124 HG3 0.02 0.06 -0.35 -0.04 2.39 2.09 2d3rC1 GLN 124 HE21 0.24 0.04 0.01 -0.04 6.97 7.23 2d3rC1 GLN 124 HE22 0.12 -0.04 -0.10 -0.04 7.69 7.63 2d3rC1 SER 125 H 0.04 0.30 0.18 -0.55 8.46 8.43 2d3rC1 SER 125 HA 0.02 0.21 0.61 -0.75 4.49 4.57 2d3rC1 SER 125 HB2 -0.01 0.08 0.20 -0.04 3.95 4.18 2d3rC1 SER 125 HB3 -0.01 -0.05 -0.20 -0.04 3.93 3.63 2d3rC1 LEU 126 H 0.04 0.76 0.44 -0.55 8.37 9.06 2d3rC1 LEU 126 HA 0.10 0.15 0.84 -0.75 4.35 4.70 2d3rC1 LEU 126 HB2 0.19 0.05 -0.10 -0.04 1.64 1.74 2d3rC1 LEU 126 HB3 0.21 -0.07 0.03 -0.04 1.64 1.77 2d3rC1 LEU 126 HG 0.18 -0.02 -0.28 -0.04 1.64 1.48 2d3rC1 LEU 126 HD13 0.22 -0.01 0.05 -0.04 0.93 1.15 2d3rC1 LEU 126 HD23 0.35 0.00 -0.14 -0.04 0.89 1.07 2d3rC1 HIS 127 H 0.10 0.29 0.20 -0.55 8.41 8.45 2d3rC1 HIS 127 HA -0.23 0.42 0.79 -0.75 4.63 4.86 2d3rC1 HIS 127 HB2 -0.12 0.01 0.06 -0.04 3.26 3.17 2d3rC1 HIS 127 HB3 -0.08 -0.04 0.09 -0.04 3.20 3.13 2d3rC1 HIS 127 HD2 -0.11 -0.04 -0.23 -0.04 6.97 6.54 2d3rC1 HIS 127 HE1 -0.14 -0.03 -0.10 -0.04 7.75 7.44 2d3rC1 PHE 128 H -1.09 0.53 0.33 -0.55 8.34 7.57 2d3rC1 PHE 128 HA -0.42 0.10 0.49 -0.75 4.62 4.03 2d3rC1 PHE 128 HB2 -0.87 0.04 0.07 -0.04 3.15 2.35 2d3rC1 PHE 128 HB3 -0.57 0.05 0.11 -0.04 3.06 2.61 2d3rC1 PHE 128 HD2 -1.00 0.02 -0.23 -0.04 7.28 6.03 2d3rC1 PHE 128 HE2 -1.40 0.01 -0.15 -0.04 7.38 5.81 2d3rC1 PHE 128 HZ -0.89 0.00 -0.12 -0.04 7.32 6.28 2d3rC1 THR 129 H -0.34 0.23 0.19 -0.55 8.28 7.82 2d3rC1 THR 129 HA -0.36 0.32 0.93 -0.75 4.39 4.52 2d3rC1 THR 129 HB -0.07 0.02 -0.03 -0.04 4.32 4.19 2d3rC1 THR 129 HG23 -0.12 -0.02 -0.06 -0.04 1.22 0.98 2d3rC1 PHE 130 H 0.01 0.76 0.29 -0.55 8.34 8.84 2d3rC1 PHE 130 HA -0.13 0.13 0.86 -0.75 4.62 4.72 2d3rC1 PHE 130 HB2 -0.30 -0.07 0.12 -0.04 3.15 2.86 2d3rC1 PHE 130 HB3 -0.82 0.09 -0.05 -0.04 3.06 2.24 2d3rC1 PHE 130 HD2 0.08 0.04 0.01 -0.04 7.28 7.37 2d3rC1 PHE 130 HE2 -0.27 -0.02 -0.07 -0.04 7.38 6.97 2d3rC1 PHE 130 HZ 0.00 0.03 -0.05 -0.04 7.32 7.26 2d3rC1 ASN 131 H -0.01 0.10 0.14 -0.55 8.53 8.22 2d3rC1 ASN 131 HA 0.04 0.18 1.02 -0.75 4.76 5.25 2d3rC1 ASN 131 HB2 0.02 -0.04 0.07 -0.04 2.88 2.89 2d3rC1 ASN 131 HB3 0.03 0.05 0.07 -0.04 2.79 2.90 2d3rC1 ASN 131 HD21 0.03 -0.00 -0.13 -0.04 7.03 6.88 2d3rC1 ASN 131 HD22 0.01 -0.03 -0.18 -0.04 7.74 7.50 2d3rC1 GLN 132 H -0.04 0.04 0.22 -0.55 8.47 8.15 2d3rC1 GLN 132 HA 0.05 0.45 0.50 -0.75 4.36 4.61 2d3rC1 GLN 132 HB2 0.07 0.12 0.20 -0.04 2.15 2.49 2d3rC1 GLN 132 HB3 0.04 -0.04 0.01 -0.04 2.02 1.99 2d3rC1 GLN 132 HG2 0.03 -0.09 -0.03 -0.04 2.40 2.26 2d3rC1 GLN 132 HG3 0.05 -0.02 -0.51 -0.04 2.39 1.87 2d3rC1 GLN 132 HE21 0.05 -0.01 -0.07 -0.04 6.97 6.89 2d3rC1 GLN 132 HE22 0.06 -0.01 -0.21 -0.04 7.69 7.49 2d3rC1 PHE 133 H 0.24 0.50 -0.04 -0.55 8.34 8.49 2d3rC1 PHE 133 HA 0.04 0.08 0.83 -0.75 4.62 4.81 2d3rC1 PHE 133 HB2 0.04 -0.06 -0.37 -0.04 3.15 2.72 2d3rC1 PHE 133 HB3 -0.01 0.10 -0.18 -0.04 3.06 2.93 2d3rC1 PHE 133 HD2 -0.08 0.06 -0.18 -0.04 7.28 7.04 2d3rC1 PHE 133 HE2 -0.01 -0.02 -0.38 -0.04 7.38 6.94 2d3rC1 PHE 133 HZ 0.44 -0.02 -0.24 -0.04 7.32 7.47 2d3rC1 SER 134 H 0.12 0.10 0.04 -0.55 8.46 8.17 2d3rC1 SER 134 HA 0.08 0.05 0.41 -0.75 4.49 4.27 2d3rC1 SER 134 HB2 0.07 0.05 0.05 -0.04 3.95 4.08 2d3rC1 SER 134 HB3 0.07 -0.05 -0.16 -0.04 3.93 3.75 2d3rC1 GLN 135 H 0.05 0.10 0.13 -0.55 8.47 8.20 2d3rC1 GLN 135 HA 0.04 0.17 0.44 -0.75 4.36 4.26 2d3rC1 GLN 135 HB2 0.04 -0.00 0.13 -0.04 2.15 2.27 2d3rC1 GLN 135 HB3 0.03 -0.05 0.06 -0.04 2.02 2.02 2d3rC1 GLN 135 HG2 0.02 0.09 0.09 -0.04 2.40 2.56 2d3rC1 GLN 135 HG3 0.03 -0.02 0.01 -0.04 2.39 2.36 2d3rC1 GLN 135 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 2d3rC1 GLN 135 HE22 0.01 0.04 -0.01 -0.04 7.69 7.70 2d3rC1 ASN 136 H 0.03 -0.01 -0.22 -0.55 8.53 7.78 2d3rC1 ASN 136 HA 0.02 0.29 0.73 -0.75 4.76 5.05 2d3rC1 ASN 136 HB2 0.02 -0.07 0.11 -0.04 2.88 2.89 2d3rC1 ASN 136 HB3 0.01 -0.01 0.11 -0.04 2.79 2.87 2d3rC1 ASN 136 HD21 0.01 0.02 -0.05 -0.04 7.03 6.98 2d3rC1 ASN 136 HD22 0.01 -0.07 -0.07 -0.04 7.74 7.57 2d3rC1 PRO 137 HA 0.04 -0.06 0.30 -0.51 4.44 4.21 2d3rC1 PRO 137 HB2 0.00 -0.03 0.11 -0.04 2.28 2.33 2d3rC1 PRO 137 HB3 0.06 0.02 0.02 -0.04 2.02 2.07 2d3rC1 PRO 137 HG2 0.01 0.07 0.06 -0.04 2.03 2.13 2d3rC1 PRO 137 HG3 -0.00 0.05 -0.04 -0.04 2.03 2.00 2d3rC1 PRO 137 HD2 0.01 0.14 0.03 -0.04 3.68 3.83 2d3rC1 PRO 137 HD3 0.03 0.37 -0.34 -0.04 3.65 3.67 2d3rC1 LYS 138 H 0.01 0.25 0.36 -0.55 8.42 8.48 2d3rC1 LYS 138 HA -0.01 0.14 0.18 -0.75 4.32 3.87 2d3rC1 LYS 138 HB2 -0.05 -0.04 0.10 -0.04 1.87 1.83 2d3rC1 LYS 138 HB3 -0.10 0.01 0.16 -0.04 1.79 1.81 2d3rC1 LYS 138 HG2 -0.01 0.31 0.16 -0.04 1.46 1.89 2d3rC1 LYS 138 HG3 -0.02 -0.05 0.09 -0.04 1.46 1.45 2d3rC1 LYS 138 HD2 -0.04 0.00 0.04 -0.04 1.69 1.65 2d3rC1 LYS 138 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 2d3rC1 LYS 138 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 2d3rC1 LYS 138 HE3 -0.01 -0.01 0.04 -0.04 2.99 2.97 2d3rC1 ASP 139 H 0.01 -0.01 -0.45 -0.55 8.40 7.40 2d3rC1 ASP 139 HA -0.18 0.24 0.88 -0.75 4.63 4.81 2d3rC1 ASP 139 HB2 -0.11 -0.04 0.22 -0.04 2.71 2.74 2d3rC1 ASP 139 HB3 -0.04 0.03 0.05 -0.04 2.70 2.68 2d3rC1 LEU 140 H 0.08 0.58 -0.07 -0.55 8.37 8.41 2d3rC1 LEU 140 HA 0.03 0.24 0.99 -0.75 4.35 4.86 2d3rC1 LEU 140 HB2 0.01 0.07 0.08 -0.04 1.64 1.76 2d3rC1 LEU 140 HB3 0.02 0.01 -0.12 -0.04 1.64 1.51 2d3rC1 LEU 140 HG -0.13 -0.15 -0.27 -0.04 1.64 1.05 2d3rC1 LEU 140 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.74 2d3rC1 LEU 140 HD23 0.06 0.04 -0.13 -0.04 0.89 0.82 2d3rC1 ILE 141 H -0.06 0.46 0.09 -0.55 8.25 8.19 2d3rC1 ILE 141 HA -0.06 0.12 0.80 -0.75 4.18 4.28 2d3rC1 ILE 141 HB -0.13 -0.04 0.08 -0.04 1.89 1.76 2d3rC1 ILE 141 HG12 -0.36 0.01 -0.03 -0.04 1.49 1.06 2d3rC1 ILE 141 HG13 -0.56 -0.03 -0.10 -0.04 1.21 0.47 2d3rC1 ILE 141 HG23 -0.10 0.01 -0.16 -0.04 0.93 0.64 2d3rC1 ILE 141 HD13 -0.52 0.01 -0.15 -0.04 0.88 0.19 2d3rC1 LEU 142 H -0.01 0.22 0.09 -0.55 8.37 8.13 2d3rC1 LEU 142 HA -0.03 0.11 0.75 -0.75 4.35 4.43 2d3rC1 LEU 142 HB2 -0.02 -0.05 0.14 -0.04 1.64 1.68 2d3rC1 LEU 142 HB3 -0.03 0.20 0.01 -0.04 1.64 1.77 2d3rC1 LEU 142 HG -0.02 0.01 -0.09 -0.04 1.64 1.50 2d3rC1 LEU 142 HD13 -0.02 0.03 -0.03 -0.04 0.93 0.87 2d3rC1 LEU 142 HD23 -0.06 -0.01 -0.19 -0.04 0.89 0.58 2d3rC1 GLN 143 H -0.04 0.68 0.42 -0.55 8.47 8.98 2d3rC1 GLN 143 HA -0.04 0.14 0.95 -0.75 4.36 4.66 2d3rC1 GLN 143 HB2 -0.04 0.03 0.08 -0.04 2.15 2.18 2d3rC1 GLN 143 HB3 -0.05 -0.08 0.01 -0.04 2.02 1.86 2d3rC1 GLN 143 HG2 -0.04 -0.01 -0.03 -0.04 2.40 2.28 2d3rC1 GLN 143 HG3 -0.04 0.04 -0.57 -0.04 2.39 1.79 2d3rC1 GLN 143 HE21 -0.02 0.36 0.02 -0.04 6.97 7.28 2d3rC1 GLN 143 HE22 -0.05 -0.04 -0.10 -0.04 7.69 7.45 2d3rC1 GLY 144 H -0.04 0.14 0.19 -0.55 8.43 8.17 2d3rC1 GLY 144 HA2 -0.04 0.00 0.42 -0.51 4.01 3.89 2d3rC1 GLY 144 HA3 -0.05 0.15 0.66 -0.51 4.01 4.27 2d3rC1 ASP 145 H -0.05 0.89 0.60 -0.55 8.40 9.30 2d3rC1 ASP 145 HA -0.03 0.11 0.48 -0.75 4.63 4.44 2d3rC1 ASP 145 HB2 -0.04 -0.01 0.03 -0.04 2.71 2.65 2d3rC1 ASP 145 HB3 -0.03 -0.10 0.13 -0.04 2.70 2.66 2d3rC1 ALA 146 H -0.05 0.15 -0.41 -0.55 8.40 7.54 2d3rC1 ALA 146 HA -0.06 0.27 0.51 -0.75 4.34 4.30 2d3rC1 ALA 146 HB3 -0.07 -0.09 0.06 -0.04 1.41 1.27 2d3rC1 SER 147 H -0.06 0.66 0.29 -0.55 8.46 8.81 2d3rC1 SER 147 HA -0.04 0.14 0.60 -0.75 4.49 4.44 2d3rC1 SER 147 HB2 -0.02 0.01 0.11 -0.04 3.95 4.02 2d3rC1 SER 147 HB3 -0.02 0.07 -0.13 -0.04 3.93 3.81 2d3rC1 THR 148 H -0.02 0.25 0.18 -0.55 8.28 8.14 2d3rC1 THR 148 HA -0.04 0.16 1.11 -0.75 4.39 4.86 2d3rC1 THR 148 HB 0.06 0.01 -0.03 -0.04 4.32 4.33 2d3rC1 THR 148 HG23 -0.03 -0.02 -0.14 -0.04 1.22 0.99 2d3rC1 ASP 149 H 0.02 0.32 0.22 -0.55 8.40 8.42 2d3rC1 ASP 149 HA 0.02 0.21 0.71 -0.75 4.63 4.82 2d3rC1 ASP 149 HB2 0.03 -0.09 0.19 -0.04 2.71 2.80 2d3rC1 ASP 149 HB3 0.02 0.10 0.07 -0.04 2.70 2.84 2d3rC1 SER 150 H 0.03 0.17 0.16 -0.55 8.46 8.27 2d3rC1 SER 150 HA 0.04 0.17 0.54 -0.75 4.49 4.48 2d3rC1 SER 150 HB2 0.03 0.04 0.17 -0.04 3.95 4.14 2d3rC1 SER 150 HB3 0.02 0.01 0.15 -0.04 3.93 4.07 2d3rC1 ASP 151 H 0.05 -0.03 -0.48 -0.55 8.40 7.39 2d3rC1 ASP 151 HA 0.05 0.22 0.71 -0.75 4.63 4.86 2d3rC1 ASP 151 HB2 0.06 -0.08 -0.02 -0.04 2.71 2.63 2d3rC1 ASP 151 HB3 0.06 0.08 0.02 -0.04 2.70 2.82 2d3rC1 GLY 152 H 0.08 0.26 -0.27 -0.55 8.43 7.96 2d3rC1 GLY 152 HA2 0.14 0.36 0.32 -0.51 4.01 4.32 2d3rC1 GLY 152 HA3 0.11 0.06 0.58 -0.51 4.01 4.25 2d3rC1 ASN 153 H 0.11 -0.03 -0.02 -0.55 8.53 8.05 2d3rC1 ASN 153 HA 0.32 0.30 0.84 -0.75 4.76 5.47 2d3rC1 ASN 153 HB2 0.08 -0.18 -0.08 -0.04 2.88 2.66 2d3rC1 ASN 153 HB3 0.10 0.07 -0.14 -0.04 2.79 2.78 2d3rC1 ASN 153 HD21 0.08 0.08 -0.13 -0.04 7.03 7.02 2d3rC1 ASN 153 HD22 0.07 -0.15 -0.14 -0.04 7.74 7.48 2d3rC1 LEU 154 H -0.07 0.74 0.23 -0.55 8.37 8.73 2d3rC1 LEU 154 HA -0.23 0.23 1.04 -0.75 4.35 4.64 2d3rC1 LEU 154 HB2 -1.31 -0.01 -0.07 -0.04 1.64 0.21 2d3rC1 LEU 154 HB3 -0.80 -0.00 0.14 -0.04 1.64 0.94 2d3rC1 LEU 154 HG -0.27 -0.08 -0.30 -0.04 1.64 0.94 2d3rC1 LEU 154 HD13 -0.24 0.09 -0.26 -0.04 0.93 0.49 2d3rC1 LEU 154 HD23 -0.39 -0.01 -0.11 -0.04 0.89 0.33 2d3rC1 GLN 155 H -0.08 0.47 0.22 -0.55 8.47 8.54 2d3rC1 GLN 155 HA -0.03 0.03 0.76 -0.75 4.36 4.36 2d3rC1 GLN 155 HB2 -0.03 0.02 0.09 -0.04 2.15 2.19 2d3rC1 GLN 155 HB3 -0.02 0.25 -0.03 -0.04 2.02 2.19 2d3rC1 GLN 155 HG2 0.00 -0.09 -0.14 -0.04 2.40 2.14 2d3rC1 GLN 155 HG3 0.00 -0.02 -0.06 -0.04 2.39 2.27 2d3rC1 GLN 155 HE21 0.03 -0.11 -0.14 -0.04 6.97 6.71 2d3rC1 GLN 155 HE22 0.01 0.20 -0.09 -0.04 7.69 7.76 2d3rC1 LEU 156 H -0.06 0.45 0.15 -0.55 8.37 8.37 2d3rC1 LEU 156 HA -0.09 0.01 0.32 -0.75 4.35 3.84 2d3rC1 LEU 156 HB2 -0.06 0.05 0.12 -0.04 1.64 1.70 2d3rC1 LEU 156 HB3 -0.08 0.00 -0.07 -0.04 1.64 1.44 2d3rC1 LEU 156 HG -0.12 0.05 -0.04 -0.04 1.64 1.49 2d3rC1 LEU 156 HD13 -0.15 -0.04 -0.27 -0.04 0.93 0.44 2d3rC1 LEU 156 HD23 -0.16 0.00 -0.22 -0.04 0.89 0.47 2d3rC1 THR 157 H -0.03 0.06 -0.14 -0.55 8.28 7.63 2d3rC1 THR 157 HA -0.03 0.13 0.56 -0.75 4.39 4.30 2d3rC1 THR 157 HB -0.01 0.00 -0.03 -0.04 4.32 4.23 2d3rC1 THR 157 HG23 -0.03 -0.01 -0.42 -0.04 1.22 0.72 2d3rC1 ARG 158 H -0.02 0.03 0.05 -0.55 8.46 7.96 2d3rC1 ARG 158 HA -0.01 0.12 0.25 -0.75 4.34 3.94 2d3rC1 ARG 158 HB2 -0.02 -0.00 0.11 -0.04 1.90 1.95 2d3rC1 ARG 158 HB3 -0.01 -0.04 -0.00 -0.04 1.80 1.70 2d3rC1 ARG 158 HG2 -0.01 -0.03 -0.11 -0.04 1.67 1.48 2d3rC1 ARG 158 HG3 -0.01 0.07 -0.00 -0.04 1.67 1.68 2d3rC1 ARG 158 HD2 -0.02 0.03 -0.03 -0.04 3.22 3.16 2d3rC1 ARG 158 HD3 -0.01 -0.03 -0.08 -0.04 3.22 3.06 2d3rC1 VAL 159 H -0.00 0.20 0.07 -0.55 8.24 7.95 2d3rC1 VAL 159 HA 0.01 0.25 0.56 -0.75 4.13 4.20 2d3rC1 VAL 159 HB 0.01 -0.03 -0.01 -0.04 2.12 2.04 2d3rC1 VAL 159 HG13 0.02 -0.03 -0.41 -0.04 0.97 0.51 2d3rC1 VAL 159 HG23 0.02 0.02 -0.28 -0.04 0.95 0.67 2d3rC1 SER 160 H 0.00 0.72 0.12 -0.55 8.46 8.76 2d3rC1 SER 160 HA 0.00 0.11 0.96 -0.75 4.49 4.81 2d3rC1 SER 160 HB2 0.00 0.06 0.09 -0.04 3.95 4.06 2d3rC1 SER 160 HB3 0.00 -0.01 0.03 -0.04 3.93 3.91 2d3rC1 ASN 161 H 0.01 0.16 0.13 -0.55 8.53 8.28 2d3rC1 ASN 161 HA 0.01 0.02 0.34 -0.75 4.76 4.37 2d3rC1 ASN 161 HB2 0.01 0.13 0.00 -0.04 2.88 2.98 2d3rC1 ASN 161 HB3 0.01 0.02 0.18 -0.04 2.79 2.96 2d3rC1 ASN 161 HD21 0.00 0.02 -0.03 -0.04 7.03 6.98 2d3rC1 ASN 161 HD22 0.00 0.05 -0.18 -0.04 7.74 7.57 2d3rC1 GLY 162 H 0.01 0.08 -0.21 -0.55 8.43 7.76 2d3rC1 GLY 162 HA2 0.02 -0.03 0.21 -0.51 4.01 3.70 2d3rC1 GLY 162 HA3 0.02 0.09 0.40 -0.51 4.01 4.01 2d3rC1 SER 163 H 0.01 0.43 -0.77 -0.55 8.46 7.58 2d3rC1 SER 163 HA 0.02 0.18 1.03 -0.75 4.49 4.97 2d3rC1 SER 163 HB2 0.01 -0.04 -0.04 -0.04 3.95 3.85 2d3rC1 SER 163 HB3 0.01 0.15 0.12 -0.04 3.93 4.17 2d3rC1 PRO 164 HA 0.01 0.23 0.50 -0.51 4.44 4.67 2d3rC1 PRO 164 HB2 0.02 -0.04 -0.18 -0.04 2.28 2.04 2d3rC1 PRO 164 HB3 0.02 0.16 -0.11 -0.04 2.02 2.05 2d3rC1 PRO 164 HG2 0.03 -0.02 0.01 -0.04 2.03 2.01 2d3rC1 PRO 164 HG3 0.03 0.05 -0.09 -0.04 2.03 1.97 2d3rC1 PRO 164 HD2 0.02 0.04 0.18 -0.04 3.68 3.88 2d3rC1 PRO 164 HD3 0.02 0.28 0.17 -0.04 3.65 4.09 2d3rC1 GLN 165 H 0.00 0.30 0.19 -0.55 8.47 8.42 2d3rC1 GLN 165 HA -0.01 0.15 0.82 -0.75 4.36 4.57 2d3rC1 GLN 165 HB2 -0.01 -0.05 -0.06 -0.04 2.15 1.99 2d3rC1 GLN 165 HB3 -0.01 0.05 -0.00 -0.04 2.02 2.01 2d3rC1 GLN 165 HG2 -0.00 -0.02 -0.54 -0.04 2.40 1.80 2d3rC1 GLN 165 HG3 -0.01 -0.05 -0.19 -0.04 2.39 2.10 2d3rC1 GLN 165 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 2d3rC1 GLN 165 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 2d3rC1 SER 166 H -0.02 0.11 0.09 -0.55 8.46 8.09 2d3rC1 SER 166 HA -0.03 0.13 0.44 -0.75 4.49 4.28 2d3rC1 SER 166 HB2 -0.04 -0.05 0.04 -0.04 3.95 3.86 2d3rC1 SER 166 HB3 -0.06 0.07 0.14 -0.04 3.93 4.04 2d3rC1 ASN 167 H -0.04 0.56 -0.01 -0.55 8.53 8.49 2d3rC1 ASN 167 HA -0.04 0.12 0.32 -0.75 4.76 4.40 2d3rC1 ASN 167 HB2 -0.03 0.09 -0.07 -0.04 2.88 2.83 2d3rC1 ASN 167 HB3 -0.04 -0.04 0.12 -0.04 2.79 2.79 2d3rC1 ASN 167 HD21 -0.06 -0.02 -0.10 -0.04 7.03 6.81 2d3rC1 ASN 167 HD22 -0.04 0.06 -0.24 -0.04 7.74 7.48 2d3rC1 SER 168 H -0.03 0.04 -0.05 -0.55 8.46 7.88 2d3rC1 SER 168 HA -0.03 0.17 0.77 -0.75 4.49 4.65 2d3rC1 SER 168 HB2 -0.02 0.15 -0.09 -0.04 3.95 3.95 2d3rC1 SER 168 HB3 -0.02 -0.04 0.08 -0.04 3.93 3.91 2d3rC1 VAL 169 H -0.04 0.23 0.24 -0.55 8.24 8.13 2d3rC1 VAL 169 HA -0.06 0.29 0.84 -0.75 4.13 4.45 2d3rC1 VAL 169 HB -0.08 0.08 -0.09 -0.04 2.12 1.98 2d3rC1 VAL 169 HG13 -0.06 -0.01 -0.23 -0.04 0.97 0.63 2d3rC1 VAL 169 HG23 -0.05 -0.01 0.02 -0.04 0.95 0.87 2d3rC1 GLY 170 H -0.08 0.62 0.25 -0.55 8.43 8.68 2d3rC1 GLY 170 HA2 -0.07 0.17 1.04 -0.51 4.01 4.65 2d3rC1 GLY 170 HA3 -0.07 0.49 0.45 -0.51 4.01 4.38 2d3rC1 ARG 171 H -0.07 0.66 0.42 -0.55 8.46 8.92 2d3rC1 ARG 171 HA -0.06 0.16 0.90 -0.75 4.34 4.58 2d3rC1 ARG 171 HB2 -0.03 -0.03 -0.03 -0.04 1.90 1.78 2d3rC1 ARG 171 HB3 0.00 0.06 -0.01 -0.04 1.80 1.81 2d3rC1 ARG 171 HG2 -0.18 0.06 -0.37 -0.04 1.67 1.15 2d3rC1 ARG 171 HG3 -0.12 -0.09 -0.24 -0.04 1.67 1.18 2d3rC1 ARG 171 HD2 -0.53 0.02 -0.18 -0.04 3.22 2.49 2d3rC1 ARG 171 HD3 -0.27 0.07 -0.10 -0.04 3.22 2.87 2d3rC1 ALA 172 H -0.03 0.92 0.41 -0.55 8.40 9.15 2d3rC1 ALA 172 HA -0.01 0.32 0.71 -0.75 4.34 4.61 2d3rC1 ALA 172 HB3 -0.06 -0.02 -0.01 -0.04 1.41 1.28 2d3rC1 LEU 173 H 0.03 0.41 0.18 -0.55 8.37 8.44 2d3rC1 LEU 173 HA 0.07 0.19 1.05 -0.75 4.35 4.90 2d3rC1 LEU 173 HB2 -0.04 -0.05 -0.02 -0.04 1.64 1.49 2d3rC1 LEU 173 HB3 -0.05 0.11 -0.09 -0.04 1.64 1.56 2d3rC1 LEU 173 HG -0.02 -0.03 -0.34 -0.04 1.64 1.21 2d3rC1 LEU 173 HD13 0.07 -0.02 -0.27 -0.04 0.93 0.68 2d3rC1 LEU 173 HD23 0.00 0.01 -0.24 -0.04 0.89 0.62 2d3rC1 TYR 174 H 0.23 0.61 0.28 -0.55 8.29 8.85 2d3rC1 TYR 174 HA -0.11 0.11 0.81 -0.75 4.56 4.62 2d3rC1 TYR 174 HB2 -0.61 -0.04 0.09 -0.04 3.06 2.46 2d3rC1 TYR 174 HB3 -0.18 0.01 0.16 -0.04 2.98 2.93 2d3rC1 TYR 174 HD2 -0.30 0.12 -0.00 -0.04 7.15 6.92 2d3rC1 TYR 174 HE2 -0.03 -0.01 0.01 -0.04 6.85 6.78 2d3rC1 TYR 175 H -0.41 0.58 0.21 -0.55 8.29 8.11 2d3rC1 TYR 175 HA -0.20 0.01 0.11 -0.75 4.56 3.74 2d3rC1 TYR 175 HB2 -0.36 0.02 -0.07 -0.04 3.06 2.62 2d3rC1 TYR 175 HB3 -0.38 -0.04 0.01 -0.04 2.98 2.53 2d3rC1 TYR 175 HD2 -0.12 -0.06 -0.30 -0.04 7.15 6.63 2d3rC1 TYR 175 HE2 -0.06 -0.01 -0.06 -0.04 6.85 6.68 2d3rC1 ALA 176 H -0.77 -0.03 -0.19 -0.55 8.40 6.87 2d3rC1 ALA 176 HA 0.06 0.10 0.52 -0.75 4.34 4.26 2d3rC1 ALA 176 HB3 0.21 -0.02 0.06 -0.04 1.41 1.63 2d3rC1 PRO 177 HA 0.16 0.23 0.82 -0.51 4.44 5.15 2d3rC1 PRO 177 HB2 0.28 -0.07 -0.02 -0.04 2.28 2.42 2d3rC1 PRO 177 HB3 0.16 -0.01 0.08 -0.04 2.02 2.21 2d3rC1 PRO 177 HG2 -0.07 -0.03 0.08 -0.04 2.03 1.96 2d3rC1 PRO 177 HG3 -0.01 0.11 0.08 -0.04 2.03 2.17 2d3rC1 PRO 177 HD2 0.09 0.01 0.24 -0.04 3.68 3.98 2d3rC1 PRO 177 HD3 0.04 0.23 0.31 -0.04 3.65 4.19 2d3rC1 VAL 178 H 0.27 0.68 0.33 -0.55 8.24 8.96 2d3rC1 VAL 178 HA 0.28 0.16 0.77 -0.75 4.13 4.58 2d3rC1 VAL 178 HB 0.14 -0.05 -0.01 -0.04 2.12 2.17 2d3rC1 VAL 178 HG13 0.29 -0.00 -0.29 -0.04 0.97 0.93 2d3rC1 VAL 178 HG23 0.17 0.03 -0.16 -0.04 0.95 0.95 2d3rC1 HIS 179 H 0.01 0.17 0.03 -0.55 8.41 8.08 2d3rC1 HIS 179 HA -1.06 0.18 0.59 -0.75 4.63 3.59 2d3rC1 HIS 179 HB2 -1.34 0.00 0.05 -0.04 3.26 1.94 2d3rC1 HIS 179 HB3 -0.43 -0.03 0.14 -0.04 3.20 2.83 2d3rC1 HIS 179 HD2 -0.62 0.08 -0.13 -0.04 6.97 6.25 2d3rC1 HIS 179 HE1 -0.05 -0.05 -0.05 -0.04 7.75 7.56 2d3rC1 VAL 180 H -0.02 0.47 0.29 -0.55 8.24 8.43 2d3rC1 VAL 180 HA 0.12 -0.00 0.25 -0.75 4.13 3.75 2d3rC1 VAL 180 HB 0.14 0.17 -0.07 -0.04 2.12 2.32 2d3rC1 VAL 180 HG13 0.24 -0.04 -0.11 -0.04 0.97 1.03 2d3rC1 VAL 180 HG23 0.11 0.03 -0.14 -0.04 0.95 0.90 2d3rC1 TRP 181 H 0.16 0.40 -0.03 -0.55 7.97 7.96 2d3rC1 TRP 181 HA -0.08 0.08 0.46 -0.75 4.62 4.32 2d3rC1 TRP 181 HB2 0.04 0.03 -0.38 -0.04 3.23 2.88 2d3rC1 TRP 181 HB3 0.03 -0.00 -0.15 -0.04 3.23 3.07 2d3rC1 TRP 181 HD1 0.04 0.10 0.10 -0.04 7.22 7.42 2d3rC1 TRP 181 HE1 0.02 -0.03 -0.14 -0.04 10.20 10.00 2d3rC1 TRP 181 HE3 0.04 -0.04 -0.31 -0.04 7.59 7.24 2d3rC1 TRP 181 HZ2 0.01 0.08 -0.01 -0.04 7.44 7.48 2d3rC1 TRP 181 HZ3 0.03 -0.08 -0.17 -0.04 7.13 6.87 2d3rC1 TRP 181 HH2 0.02 0.00 0.02 -0.04 7.19 7.18 2d3rC1 ASP 182 H -1.53 0.32 0.14 -0.55 8.40 6.79 2d3rC1 ASP 182 HA -0.11 0.12 0.66 -0.75 4.63 4.55 2d3rC1 ASP 182 HB2 -0.43 0.11 -0.20 -0.04 2.71 2.16 2d3rC1 ASP 182 HB3 -0.53 -0.00 -0.06 -0.04 2.70 2.07 2d3rC1 LYS 183 H -0.14 0.17 0.13 -0.55 8.42 8.02 2d3rC1 LYS 183 HA -0.19 0.13 0.40 -0.75 4.32 3.91 2d3rC1 LYS 183 HB2 0.05 0.05 0.07 -0.04 1.87 2.00 2d3rC1 LYS 183 HB3 0.08 0.02 0.13 -0.04 1.79 1.98 2d3rC1 LYS 183 HG2 0.02 0.03 0.04 -0.04 1.46 1.51 2d3rC1 LYS 183 HG3 -0.06 -0.15 0.10 -0.04 1.46 1.31 2d3rC1 LYS 183 HD2 -0.03 -0.03 -0.07 -0.04 1.69 1.51 2d3rC1 LYS 183 HD3 -0.03 0.06 -0.33 -0.04 1.68 1.34 2d3rC1 LYS 183 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.96 2d3rC1 LYS 183 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 2d3rC1 SER 184 H -0.25 0.01 -0.26 -0.55 8.46 7.42 2d3rC1 SER 184 HA -0.12 0.16 0.43 -0.75 4.49 4.21 2d3rC1 SER 184 HB2 -0.09 0.01 0.11 -0.04 3.95 3.94 2d3rC1 SER 184 HB3 -0.08 -0.02 0.03 -0.04 3.93 3.82 2d3rC1 ALA 185 H -0.70 0.42 -0.65 -0.55 8.40 6.93 2d3rC1 ALA 185 HA -0.27 0.05 0.56 -0.75 4.34 3.92 2d3rC1 ALA 185 HB3 -0.85 0.02 0.03 -0.04 1.41 0.57 2d3rC1 VAL 186 H -0.09 0.19 0.35 -0.55 8.24 8.14 2d3rC1 VAL 186 HA 0.04 0.17 0.77 -0.75 4.13 4.35 2d3rC1 VAL 186 HB -0.02 -0.02 0.24 -0.04 2.12 2.28 2d3rC1 VAL 186 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.89 2d3rC1 VAL 186 HG23 -0.03 0.01 -0.05 -0.04 0.95 0.84 2d3rC1 VAL 187 H -0.01 0.25 0.13 -0.55 8.24 8.06 2d3rC1 VAL 187 HA 0.09 0.15 0.82 -0.75 4.13 4.44 2d3rC1 VAL 187 HB -0.01 -0.06 0.01 -0.04 2.12 2.02 2d3rC1 VAL 187 HG13 -0.01 -0.03 -0.06 -0.04 0.97 0.83 2d3rC1 VAL 187 HG23 -0.00 0.01 -0.16 -0.04 0.95 0.76 2d3rC1 ALA 188 H 0.14 0.13 0.24 -0.55 8.40 8.36 2d3rC1 ALA 188 HA 0.08 0.37 0.78 -0.75 4.34 4.82 2d3rC1 ALA 188 HB3 0.34 0.02 0.17 -0.04 1.41 1.90 2d3rC1 SER 189 H 0.09 0.56 0.39 -0.55 8.46 8.95 2d3rC1 SER 189 HA 0.04 0.11 0.81 -0.75 4.49 4.70 2d3rC1 SER 189 HB2 -0.11 0.18 0.23 -0.04 3.95 4.21 2d3rC1 SER 189 HB3 -0.07 -0.12 0.01 -0.04 3.93 3.70 2d3rC1 PHE 190 H -0.28 0.46 0.39 -0.55 8.34 8.36 2d3rC1 PHE 190 HA -0.20 0.28 0.76 -0.75 4.62 4.70 2d3rC1 PHE 190 HB2 -0.26 0.07 0.18 -0.04 3.15 3.10 2d3rC1 PHE 190 HB3 0.08 -0.00 -0.00 -0.04 3.06 3.10 2d3rC1 PHE 190 HD2 0.23 0.01 -0.27 -0.04 7.28 7.21 2d3rC1 PHE 190 HE2 0.16 -0.01 -0.18 -0.04 7.38 7.31 2d3rC1 PHE 190 HZ 0.16 0.02 -0.16 -0.04 7.32 7.30 2d3rC1 ASP 191 H -0.23 0.41 0.35 -0.55 8.40 8.39 2d3rC1 ASP 191 HA -0.03 0.34 0.99 -0.75 4.63 5.19 2d3rC1 ASP 191 HB2 -0.09 -0.08 0.12 -0.04 2.71 2.61 2d3rC1 ASP 191 HB3 -0.05 0.05 0.09 -0.04 2.70 2.75 2d3rC1 ALA 192 H 0.05 0.62 0.40 -0.55 8.40 8.93 2d3rC1 ALA 192 HA 0.11 0.32 1.28 -0.75 4.34 5.30 2d3rC1 ALA 192 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.39 2d3rC1 THR 193 H 0.22 0.78 0.46 -0.55 8.28 9.18 2d3rC1 THR 193 HA -0.03 0.45 1.19 -0.75 4.39 5.24 2d3rC1 THR 193 HB 0.08 -0.11 0.09 -0.04 4.32 4.34 2d3rC1 THR 193 HG23 -0.22 0.01 -0.00 -0.04 1.22 0.97 2d3rC1 PHE 194 H -0.26 0.50 0.41 -0.55 8.34 8.44 2d3rC1 PHE 194 HA 0.25 0.17 0.71 -0.75 4.62 5.00 2d3rC1 PHE 194 HB2 0.12 0.12 0.23 -0.04 3.15 3.58 2d3rC1 PHE 194 HB3 0.09 -0.01 0.00 -0.04 3.06 3.11 2d3rC1 PHE 194 HD2 0.03 0.02 -0.30 -0.04 7.28 7.00 2d3rC1 PHE 194 HE2 -0.12 -0.01 -0.15 -0.04 7.38 7.05 2d3rC1 PHE 194 HZ -0.23 0.02 -0.15 -0.04 7.32 6.92 2d3rC1 THR 195 H 0.31 0.51 0.36 -0.55 8.28 8.91 2d3rC1 THR 195 HA -0.07 0.27 1.26 -0.75 4.39 5.10 2d3rC1 THR 195 HB -0.02 0.13 0.13 -0.04 4.32 4.52 2d3rC1 THR 195 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.10 2d3rC1 PHE 196 H -0.34 0.44 0.24 -0.55 8.34 8.13 2d3rC1 PHE 196 HA 0.17 0.32 1.12 -0.75 4.62 5.47 2d3rC1 PHE 196 HB2 0.19 0.01 -0.05 -0.04 3.15 3.26 2d3rC1 PHE 196 HB3 0.35 -0.01 -0.19 -0.04 3.06 3.17 2d3rC1 PHE 196 HD2 -0.00 0.01 -0.26 -0.04 7.28 6.98 2d3rC1 PHE 196 HE2 0.05 0.03 -0.23 -0.04 7.38 7.19 2d3rC1 PHE 196 HZ -0.18 0.03 -0.12 -0.04 7.32 7.01 2d3rC1 LEU 197 H 0.29 0.61 0.21 -0.55 8.37 8.92 2d3rC1 LEU 197 HA 0.15 0.29 0.78 -0.75 4.35 4.82 2d3rC1 LEU 197 HB2 0.09 0.04 -0.18 -0.04 1.64 1.55 2d3rC1 LEU 197 HB3 0.12 -0.08 0.06 -0.04 1.64 1.70 2d3rC1 LEU 197 HG 0.10 -0.10 -0.31 -0.04 1.64 1.29 2d3rC1 LEU 197 HD13 0.07 0.05 -0.36 -0.04 0.93 0.65 2d3rC1 LEU 197 HD23 0.07 -0.01 -0.10 -0.04 0.89 0.80 2d3rC1 ILE 198 H 0.33 0.30 0.04 -0.55 8.25 8.38 2d3rC1 ILE 198 HA 0.18 0.53 1.08 -0.75 4.18 5.22 2d3rC1 ILE 198 HB 0.37 -0.05 0.10 -0.04 1.89 2.27 2d3rC1 ILE 198 HG12 0.20 0.14 0.01 -0.04 1.49 1.80 2d3rC1 ILE 198 HG13 0.39 -0.11 -0.31 -0.04 1.21 1.15 2d3rC1 ILE 198 HG23 0.14 -0.01 -0.15 -0.04 0.93 0.87 2d3rC1 ILE 198 HD13 0.31 -0.01 -0.10 -0.04 0.88 1.04 2d3rC1 LYS 199 H 0.09 0.24 0.24 -0.55 8.42 8.44 2d3rC1 LYS 199 HA 0.05 0.08 0.84 -0.75 4.32 4.53 2d3rC1 LYS 199 HB2 0.04 0.02 0.08 -0.04 1.87 1.97 2d3rC1 LYS 199 HB3 0.06 -0.01 -0.07 -0.04 1.79 1.73 2d3rC1 LYS 199 HG2 0.04 -0.02 -0.13 -0.04 1.46 1.31 2d3rC1 LYS 199 HG3 0.03 0.07 -0.28 -0.04 1.46 1.24 2d3rC1 LYS 199 HD2 0.02 0.02 -0.07 -0.04 1.69 1.62 2d3rC1 LYS 199 HD3 0.02 0.05 -0.02 -0.04 1.68 1.68 2d3rC1 LYS 199 HE2 0.02 0.02 -0.01 -0.04 2.99 2.99 2d3rC1 LYS 199 HE3 0.03 0.02 0.00 -0.04 2.99 3.00 2d3rC1 SER 200 H 0.03 0.37 0.21 -0.55 8.46 8.53 2d3rC1 SER 200 HA 0.03 0.08 0.44 -0.75 4.49 4.29 2d3rC1 SER 200 HB2 0.04 0.03 0.15 -0.04 3.95 4.13 2d3rC1 SER 200 HB3 0.03 0.13 0.00 -0.04 3.93 4.06 2d3rC1 THR 201 H 0.03 0.12 0.16 -0.55 8.28 8.04 2d3rC1 THR 201 HA 0.01 0.13 0.64 -0.75 4.39 4.42 2d3rC1 THR 201 HB 0.02 -0.03 0.09 -0.04 4.32 4.37 2d3rC1 THR 201 HG23 0.01 0.00 -0.00 -0.04 1.22 1.19 2d3rC1 ASP 202 H 0.03 0.00 0.00 -0.55 8.40 7.89 2d3rC1 ASP 202 HA 0.02 0.13 0.70 -0.75 4.63 4.73 2d3rC1 ASP 202 HB2 0.07 0.19 0.09 -0.04 2.71 3.01 2d3rC1 ASP 202 HB3 0.06 -0.10 0.15 -0.04 2.70 2.76 2d3rC1 SER 203 H 0.00 0.08 0.16 -0.55 8.46 8.15 2d3rC1 SER 203 HA -0.02 0.17 0.65 -0.75 4.49 4.54 2d3rC1 SER 203 HB2 -0.03 0.02 0.07 -0.04 3.95 3.98 2d3rC1 SER 203 HB3 -0.02 0.04 0.09 -0.04 3.93 4.00 2d3rC1 ASP 204 H -0.03 -0.02 0.02 -0.55 8.40 7.83 2d3rC1 ASP 204 HA -0.10 0.14 0.73 -0.75 4.63 4.64 2d3rC1 ASP 204 HB2 -0.15 -0.06 0.14 -0.04 2.71 2.59 2d3rC1 ASP 204 HB3 -0.75 -0.01 -0.05 -0.04 2.70 1.85 2d3rC1 ILE 205 H -0.01 0.27 0.17 -0.55 8.25 8.14 2d3rC1 ILE 205 HA 0.08 0.18 0.76 -0.75 4.18 4.44 2d3rC1 ILE 205 HB 0.06 -0.06 -0.17 -0.04 1.89 1.68 2d3rC1 ILE 205 HG12 -0.01 0.15 -0.07 -0.04 1.49 1.53 2d3rC1 ILE 205 HG13 0.03 0.09 0.03 -0.04 1.21 1.32 2d3rC1 ILE 205 HG23 0.03 0.06 -0.27 -0.04 0.93 0.72 2d3rC1 ILE 205 HD13 0.00 -0.04 -0.11 -0.04 0.88 0.70 2d3rC1 ALA 206 H 0.08 0.34 -0.21 -0.55 8.40 8.06 2d3rC1 ALA 206 HA 0.11 0.10 0.33 -0.75 4.34 4.13 2d3rC1 ALA 206 HB3 -0.03 0.06 -0.12 -0.04 1.41 1.28 2d3rC1 ASP 207 H 0.03 0.45 0.33 -0.55 8.40 8.66 2d3rC1 ASP 207 HA 0.09 -0.02 0.30 -0.75 4.63 4.25 2d3rC1 ASP 207 HB2 0.01 0.15 -0.15 -0.04 2.71 2.67 2d3rC1 ASP 207 HB3 0.03 0.08 -0.14 -0.04 2.70 2.63 2d3rC1 GLY 208 H 0.05 0.14 0.21 -0.55 8.43 8.28 2d3rC1 GLY 208 HA2 0.09 0.04 0.36 -0.51 4.01 3.99 2d3rC1 GLY 208 HA3 0.04 0.22 0.95 -0.51 4.01 4.72 2d3rC1 ILE 209 H -0.03 0.44 0.32 -0.55 8.25 8.43 2d3rC1 ILE 209 HA -0.08 0.25 1.03 -0.75 4.18 4.63 2d3rC1 ILE 209 HB -0.15 -0.05 0.07 -0.04 1.89 1.71 2d3rC1 ILE 209 HG12 -0.03 0.05 -0.08 -0.04 1.49 1.39 2d3rC1 ILE 209 HG13 0.01 -0.11 -0.30 -0.04 1.21 0.78 2d3rC1 ILE 209 HG23 -0.19 0.01 -0.17 -0.04 0.93 0.54 2d3rC1 ILE 209 HD13 0.07 -0.01 -0.16 -0.04 0.88 0.74 2d3rC1 ALA 210 H -0.13 0.90 0.43 -0.55 8.40 9.05 2d3rC1 ALA 210 HA -0.04 0.20 0.97 -0.75 4.34 4.72 2d3rC1 ALA 210 HB3 -0.04 0.00 -0.09 -0.04 1.41 1.24 2d3rC1 PHE 211 H 0.14 0.39 0.33 -0.55 8.34 8.65 2d3rC1 PHE 211 HA -0.21 0.27 1.07 -0.75 4.62 4.99 2d3rC1 PHE 211 HB2 -0.30 -0.02 0.08 -0.04 3.15 2.87 2d3rC1 PHE 211 HB3 0.05 -0.05 0.17 -0.04 3.06 3.20 2d3rC1 PHE 211 HD2 -0.01 -0.04 -0.12 -0.04 7.28 7.07 2d3rC1 PHE 211 HE2 0.29 -0.03 -0.15 -0.04 7.38 7.46 2d3rC1 PHE 211 HZ 0.18 -0.03 -0.13 -0.04 7.32 7.29 2d3rC1 PHE 212 H -0.86 0.77 0.34 -0.55 8.34 8.05 2d3rC1 PHE 212 HA -0.35 0.22 1.18 -0.75 4.62 4.91 2d3rC1 PHE 212 HB2 -0.25 0.07 -0.13 -0.04 3.15 2.80 2d3rC1 PHE 212 HB3 -0.25 -0.05 -0.41 -0.04 3.06 2.31 2d3rC1 PHE 212 HD2 -0.26 0.00 -0.39 -0.04 7.28 6.60 2d3rC1 PHE 212 HE2 -0.19 0.03 -0.43 -0.04 7.38 6.76 2d3rC1 PHE 212 HZ -0.14 0.03 -0.31 -0.04 7.32 6.85 2d3rC1 ILE 213 H -0.15 0.82 0.41 -0.55 8.25 8.78 2d3rC1 ILE 213 HA -0.38 0.25 0.96 -0.75 4.18 4.26 2d3rC1 ILE 213 HB -0.12 -0.05 0.12 -0.04 1.89 1.80 2d3rC1 ILE 213 HG12 -0.32 -0.00 -0.06 -0.04 1.49 1.07 2d3rC1 ILE 213 HG13 -0.46 -0.06 -0.29 -0.04 1.21 0.36 2d3rC1 ILE 213 HG23 -0.11 0.01 -0.12 -0.04 0.93 0.66 2d3rC1 ILE 213 HD13 -0.46 -0.01 -0.12 -0.04 0.88 0.25 2d3rC1 ALA 214 H -0.10 0.47 0.25 -0.55 8.40 8.48 2d3rC1 ALA 214 HA 0.03 0.14 0.62 -0.75 4.34 4.37 2d3rC1 ALA 214 HB3 0.13 0.01 -0.06 -0.04 1.41 1.44 2d3rC1 ASN 215 H 0.03 0.20 0.17 -0.55 8.53 8.38 2d3rC1 ASN 215 HA 0.05 0.18 0.57 -0.75 4.76 4.81 2d3rC1 ASN 215 HB2 0.02 -0.01 0.04 -0.04 2.88 2.89 2d3rC1 ASN 215 HB3 0.04 -0.03 0.13 -0.04 2.79 2.88 2d3rC1 ASN 215 HD21 0.03 -0.28 0.17 -0.04 7.03 6.91 2d3rC1 ASN 215 HD22 0.02 0.09 0.11 -0.04 7.74 7.92 2d3rC1 THR 216 H 0.05 0.17 0.08 -0.55 8.28 8.04 2d3rC1 THR 216 HA 0.02 0.10 0.03 -0.75 4.39 3.79 2d3rC1 THR 216 HB -0.01 0.09 -0.02 -0.04 4.32 4.34 2d3rC1 THR 216 HG23 0.10 0.02 -0.13 -0.04 1.22 1.16 2d3rC1 ASP 217 H -0.00 -0.03 -0.31 -0.55 8.40 7.51 2d3rC1 ASP 217 HA -0.04 0.18 0.37 -0.75 4.63 4.39 2d3rC1 ASP 217 HB2 -0.02 0.03 0.05 -0.04 2.71 2.72 2d3rC1 ASP 217 HB3 -0.03 -0.03 -0.01 -0.04 2.70 2.59 2d3rC1 SER 218 H 0.00 0.43 -0.50 -0.55 8.46 7.85 2d3rC1 SER 218 HA -0.01 -0.09 0.16 -0.75 4.49 3.80 2d3rC1 SER 218 HB2 0.02 -0.19 0.07 -0.04 3.95 3.81 2d3rC1 SER 218 HB3 0.06 0.08 -0.03 -0.04 3.93 3.99 2d3rC1 SER 219 H -0.03 0.13 0.12 -0.55 8.46 8.13 2d3rC1 SER 219 HA -0.04 0.16 0.63 -0.75 4.49 4.49 2d3rC1 SER 219 HB2 -0.04 -0.09 0.09 -0.04 3.95 3.87 2d3rC1 SER 219 HB3 -0.03 0.11 -0.05 -0.04 3.93 3.91 2d3rC1 ILE 220 H -0.07 0.06 0.05 -0.55 8.25 7.74 2d3rC1 ILE 220 HA -0.16 0.23 0.29 -0.75 4.18 3.80 2d3rC1 ILE 220 HB -0.07 0.00 0.10 -0.04 1.89 1.89 2d3rC1 ILE 220 HG12 -0.11 0.07 -0.07 -0.04 1.49 1.34 2d3rC1 ILE 220 HG13 -0.07 -0.06 0.10 -0.04 1.21 1.14 2d3rC1 ILE 220 HG23 -0.12 0.01 -0.13 -0.04 0.93 0.66 2d3rC1 ILE 220 HD13 -0.06 -0.04 -0.17 -0.04 0.88 0.56 2d3rC1 PRO 221 HA -0.02 0.07 0.32 -0.51 4.44 4.30 2d3rC1 PRO 221 HB2 -0.20 -0.05 -0.43 -0.04 2.28 1.56 2d3rC1 PRO 221 HB3 -0.23 -0.08 -0.03 -0.04 2.02 1.64 2d3rC1 PRO 221 HG2 -0.21 0.17 -0.51 -0.04 2.03 1.45 2d3rC1 PRO 221 HG3 -0.13 0.06 -0.03 -0.04 2.03 1.89 2d3rC1 PRO 221 HD2 -0.20 0.15 -0.16 -0.04 3.68 3.43 2d3rC1 PRO 221 HD3 -0.18 0.36 0.19 -0.04 3.65 3.98 2d3rC1 HIS 222 H -0.57 0.05 0.05 -0.55 8.41 7.40 2d3rC1 HIS 222 HA -0.03 0.30 0.72 -0.75 4.63 4.87 2d3rC1 HIS 222 HB2 -0.02 0.02 -0.02 -0.04 3.26 3.21 2d3rC1 HIS 222 HB3 -0.02 0.06 -0.00 -0.04 3.20 3.19 2d3rC1 HIS 222 HD2 -0.01 0.03 0.02 -0.04 6.97 6.98 2d3rC1 HIS 222 HE1 -0.00 0.05 0.01 -0.04 7.75 7.77 2d3rC1 GLY 223 H -0.22 0.15 0.12 -0.55 8.43 7.93 2d3rC1 GLY 223 HA2 -0.00 0.11 0.60 -0.51 4.01 4.20 2d3rC1 GLY 223 HA3 -0.02 0.12 0.37 -0.51 4.01 3.96 2d3rC1 SER 224 H -0.07 0.30 -1.04 -0.55 8.46 7.11 2d3rC1 SER 224 HA -0.10 0.26 -0.09 -0.75 4.49 3.81 2d3rC1 SER 224 HB2 -0.08 0.02 -0.23 -0.04 3.95 3.62 2d3rC1 SER 224 HB3 -0.13 -0.13 -0.26 -0.04 3.93 3.36 2d3rC1 GLY 225 H -0.04 0.08 -0.50 -0.55 8.43 7.42 2d3rC1 GLY 225 HA2 -0.05 0.08 -0.08 -0.51 4.01 3.45 2d3rC1 GLY 225 HA3 -0.04 0.03 0.18 -0.51 4.01 3.67 2d3rC1 GLY 226 H -0.04 0.23 0.05 -0.55 8.43 8.12 2d3rC1 GLY 226 HA2 -0.03 0.06 0.12 -0.51 4.01 3.64 2d3rC1 GLY 226 HA3 -0.03 -0.02 0.34 -0.51 4.01 3.79 2d3rC1 ARG 227 H -0.00 0.22 0.27 -0.55 8.46 8.40 2d3rC1 ARG 227 HA 0.04 0.11 -0.06 -0.75 4.34 3.67 2d3rC1 ARG 227 HB2 0.08 0.05 0.08 -0.04 1.90 2.06 2d3rC1 ARG 227 HB3 0.05 -0.08 0.00 -0.04 1.80 1.72 2d3rC1 ARG 227 HG2 0.01 -0.02 0.01 -0.04 1.67 1.63 2d3rC1 ARG 227 HG3 0.03 0.10 -0.41 -0.04 1.67 1.35 2d3rC1 ARG 227 HD2 0.05 -0.02 -0.04 -0.04 3.22 3.18 2d3rC1 ARG 227 HD3 0.03 -0.06 -0.04 -0.04 3.22 3.12 2d3rC1 LEU 228 H -0.00 0.78 0.05 -0.55 8.37 8.65 2d3rC1 LEU 228 HA 0.08 0.11 0.79 -0.75 4.35 4.58 2d3rC1 LEU 228 HB2 -0.02 0.33 -0.03 -0.04 1.64 1.88 2d3rC1 LEU 228 HB3 0.02 -0.05 0.07 -0.04 1.64 1.65 2d3rC1 LEU 228 HG 0.01 -0.09 -0.21 -0.04 1.64 1.31 2d3rC1 LEU 228 HD13 0.00 0.01 -0.49 -0.04 0.93 0.42 2d3rC1 LEU 228 HD23 0.06 0.01 -0.20 -0.04 0.89 0.71 2d3rC1 LEU 229 H -0.02 0.23 -0.25 -0.55 8.37 7.78 2d3rC1 LEU 229 HA -0.07 0.03 0.05 -0.75 4.35 3.61 2d3rC1 LEU 229 HB2 -0.06 0.06 -0.42 -0.04 1.64 1.17 2d3rC1 LEU 229 HB3 -0.09 -0.00 -0.13 -0.04 1.64 1.38 2d3rC1 LEU 229 HG 0.01 0.00 -0.35 -0.04 1.64 1.26 2d3rC1 LEU 229 HD13 0.03 -0.00 -0.25 -0.04 0.93 0.68 2d3rC1 LEU 229 HD23 -0.01 0.03 -0.33 -0.04 0.89 0.54 2d3rC1 GLY 230 H -0.11 0.44 -0.60 -0.55 8.43 7.61 2d3rC1 GLY 230 HA2 -0.17 -0.10 0.01 -0.51 4.01 3.25 2d3rC1 GLY 230 HA3 -0.22 0.05 0.22 -0.51 4.01 3.55 2d3rC1 LEU 231 H -0.27 0.64 -0.36 -0.55 8.37 7.83 2d3rC1 LEU 231 HA -0.63 0.15 0.45 -0.75 4.35 3.57 2d3rC1 LEU 231 HB2 -0.79 0.02 -0.12 -0.04 1.64 0.72 2d3rC1 LEU 231 HB3 -1.20 -0.07 -0.22 -0.04 1.64 0.11 2d3rC1 LEU 231 HG -0.33 0.18 -0.30 -0.04 1.64 1.15 2d3rC1 LEU 231 HD13 -0.15 -0.04 -0.26 -0.04 0.93 0.45 2d3rC1 LEU 231 HD23 -0.67 -0.02 -0.33 -0.04 0.89 -0.17 2d3rC1 PHE 232 H -0.15 0.29 0.05 -0.55 8.34 7.98 2d3rC1 PHE 232 HA -0.12 0.27 0.82 -0.75 4.62 4.84 2d3rC1 PHE 232 HB2 -0.08 0.02 -0.04 -0.04 3.15 3.01 2d3rC1 PHE 232 HB3 -0.08 0.00 0.05 -0.04 3.06 3.00 2d3rC1 PHE 232 HD2 -0.07 0.09 -0.17 -0.04 7.28 7.10 2d3rC1 PHE 232 HE2 -0.05 0.00 -0.33 -0.04 7.38 6.97 2d3rC1 PHE 232 HZ -0.04 -0.04 -0.41 -0.04 7.32 6.79 2d3rC1 PRO 233 HA -0.28 -0.02 0.57 -0.51 4.44 4.21 2d3rC1 PRO 233 HB2 -0.64 0.04 0.02 -0.04 2.28 1.66 2d3rC1 PRO 233 HB3 -0.96 -0.15 0.11 -0.04 2.02 0.98 2d3rC1 PRO 233 HG2 -0.04 0.04 0.06 -0.04 2.03 2.05 2d3rC1 PRO 233 HG3 -0.08 0.11 0.08 -0.04 2.03 2.09 2d3rC1 PRO 233 HD2 0.07 0.10 0.21 -0.04 3.68 4.02 2d3rC1 PRO 233 HD3 0.01 0.28 0.20 -0.04 3.65 4.10 2d3rC1 ASP 234 H -0.00 0.22 0.03 -0.55 8.40 8.10 2d3rC1 ASP 234 HA -0.01 0.22 0.62 -0.75 4.63 4.70 2d3rC1 ASP 234 HB2 -0.01 -0.14 0.07 -0.04 2.71 2.58 2d3rC1 ASP 234 HB3 0.01 0.10 0.07 -0.04 2.70 2.83 2d3rC1 ALA 235 H -0.02 0.17 0.08 -0.55 8.40 8.08 2d3rC1 ALA 235 HA -0.06 0.16 0.49 -0.75 4.34 4.18 2d3rC1 ALA 235 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 2d3rC1 ASN 236 H -0.05 0.02 -0.38 -0.55 8.53 7.57 2d3rC1 ASN 236 HA -0.06 0.14 0.24 -0.75 4.76 4.33 2d3rC1 ASN 236 HB2 -0.05 0.03 0.01 -0.04 2.88 2.83 2d3rC1 ASN 236 HB3 -0.04 0.08 0.04 -0.04 2.79 2.82 2d3rC1 ASN 236 HD21 -0.01 0.00 -0.01 -0.04 7.03 6.97 2d3rC1 ASN 236 HD22 -0.01 0.05 -0.01 -0.04 7.74 7.73