============================================================================= 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. TRP 7 1.040 6.505 -50.775 20.964 -99.200 -91.000 TRP6 7 1.020 7.670 -49.538 19.319 -99.200 -91.000 PHE 19 1.000 14.684 -55.712 17.107 -99.200 -91.000 TYR 22 0.840 7.736 -56.596 19.176 -99.200 -91.000 HIS 46 0.900 6.826 -59.664 -16.235 -99.200 -91.000 HIS 47 0.900 11.845 -60.294 -11.273 -99.200 -91.000 TRP 58 1.040 -2.380 -52.728 3.051 -99.200 -91.000 TRP6 58 1.020 -3.203 -50.976 4.416 -99.200 -91.000 PHE 59 1.000 -0.030 -46.790 3.332 -99.200 -91.000 TRP 81 1.040 6.854 -46.342 -1.703 -99.200 -91.000 TRP6 81 1.020 6.214 -44.641 -0.179 -99.200 -91.000 TYR 83 0.840 11.820 -48.308 -11.717 -99.200 -91.000 TYR 84 0.840 1.982 -49.738 -7.002 -99.200 -91.000 HIS 104 0.900 22.902 -43.236 2.720 -99.200 -91.000 TYR 113 0.840 2.011 -50.469 -18.510 -99.200 -91.000 TRP 115 1.040 10.378 -48.931 -19.524 -99.200 -91.000 TRP6 115 1.020 12.059 -47.674 -20.595 -99.200 -91.000 PHE 127 1.000 15.353 -33.805 5.313 -99.200 -91.000 PHE 128 1.000 19.655 -28.548 3.752 -99.200 -91.000 TRP 165 1.040 8.865 -30.533 -1.551 -99.200 -91.000 TRP6 165 1.020 9.740 -31.066 -3.676 -99.200 -91.000 PHE 172 1.000 -1.466 -35.515 2.187 -99.200 -91.000 TYR 180 0.840 6.843 -43.405 19.927 -99.200 -91.000 HIS 195 0.900 -1.627 -28.649 3.584 -99.200 -91.000 HIS 210 0.900 3.820 -46.262 17.302 -99.200 -91.000 TYR 213 0.840 4.384 -45.256 5.329 -99.200 -91.000 TRP 214 1.040 -1.001 -36.548 6.767 -99.200 -91.000 TRP6 214 1.020 0.023 -34.476 6.263 -99.200 -91.000 PHE 237 1.000 7.022 -54.956 23.289 -99.200 -91.000 HIS 241 0.900 -0.547 -70.437 17.485 -99.200 -91.000 TYR 246 0.840 6.746 -64.474 4.243 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p1dA1 GLU 7 HA 0.05 -0.16 0.24 -0.75 4.29 3.67 2p1dA1 GLU 7 HB2 0.04 0.00 0.04 -0.04 2.09 2.13 2p1dA1 GLU 7 HB3 0.04 0.02 0.07 -0.04 1.99 2.07 2p1dA1 GLU 7 HG2 0.06 0.06 -0.32 -0.04 2.34 2.11 2p1dA1 GLU 7 HG3 0.07 -0.10 -0.08 -0.04 2.34 2.20 2p1dA1 THR 8 H 0.08 0.01 0.11 -0.55 8.28 7.94 2p1dA1 THR 8 HA 0.06 0.17 0.46 -0.75 4.39 4.32 2p1dA1 THR 8 HB 0.10 -0.00 0.15 -0.04 4.32 4.53 2p1dA1 THR 8 HG23 0.07 0.06 0.14 -0.04 1.22 1.44 2p1dA1 LEU 9 H 0.06 0.20 0.20 -0.55 8.37 8.28 2p1dA1 LEU 9 HA 0.07 0.15 0.40 -0.75 4.35 4.21 2p1dA1 LEU 9 HB2 0.04 0.01 0.20 -0.04 1.64 1.86 2p1dA1 LEU 9 HB3 0.04 0.00 0.01 -0.04 1.64 1.65 2p1dA1 LEU 9 HG 0.05 0.05 0.06 -0.04 1.64 1.75 2p1dA1 LEU 9 HD13 0.03 0.02 0.01 -0.04 0.93 0.94 2p1dA1 LEU 9 HD23 0.06 0.00 -0.07 -0.04 0.89 0.84 2p1dA1 GLY 10 H 0.05 0.10 -0.17 -0.55 8.43 7.86 2p1dA1 GLY 10 HA2 -0.11 0.15 0.39 -0.51 4.01 3.93 2p1dA1 GLY 10 HA3 -0.49 0.03 0.24 -0.51 4.01 3.28 2p1dA1 GLU 11 H 0.13 0.31 -0.45 -0.55 8.60 8.04 2p1dA1 GLU 11 HA 0.25 0.03 0.49 -0.75 4.29 4.31 2p1dA1 GLU 11 HB2 0.13 0.27 0.04 -0.04 2.09 2.49 2p1dA1 GLU 11 HB3 0.14 0.02 -0.01 -0.04 1.99 2.10 2p1dA1 GLU 11 HG2 0.32 -0.02 -0.02 -0.04 2.34 2.58 2p1dA1 GLU 11 HG3 0.35 -0.10 -0.06 -0.04 2.34 2.49 2p1dA1 LYS 12 H 0.11 0.34 -0.14 -0.55 8.42 8.17 2p1dA1 LYS 12 HA 0.07 0.02 0.36 -0.75 4.32 4.01 2p1dA1 LYS 12 HB2 0.08 0.01 0.11 -0.04 1.87 2.02 2p1dA1 LYS 12 HB3 0.13 0.17 0.11 -0.04 1.79 2.15 2p1dA1 LYS 12 HG2 0.05 -0.03 0.05 -0.04 1.46 1.49 2p1dA1 LYS 12 HG3 0.06 -0.00 0.01 -0.04 1.46 1.49 2p1dA1 LYS 12 HD2 0.12 0.02 -0.10 -0.04 1.69 1.70 2p1dA1 LYS 12 HD3 0.10 -0.02 -0.15 -0.04 1.68 1.56 2p1dA1 LYS 12 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.96 2p1dA1 LYS 12 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.98 2p1dA1 TRP 13 H 0.28 0.24 -0.46 -0.55 7.97 7.48 2p1dA1 TRP 13 HA 0.24 0.08 0.42 -0.75 4.62 4.61 2p1dA1 TRP 13 HB2 0.01 0.04 0.04 -0.04 3.23 3.27 2p1dA1 TRP 13 HB3 -0.08 0.11 0.16 -0.04 3.23 3.38 2p1dA1 TRP 13 HD1 -0.45 0.02 -0.25 -0.04 7.22 6.49 2p1dA1 TRP 13 HE1 -0.18 0.14 -0.16 -0.04 10.20 9.96 2p1dA1 TRP 13 HE3 -0.19 0.09 0.06 -0.04 7.59 7.52 2p1dA1 TRP 13 HZ2 0.14 0.56 -0.07 -0.04 7.44 8.02 2p1dA1 TRP 13 HZ3 0.20 -0.12 -0.03 -0.04 7.13 7.14 2p1dA1 TRP 13 HH2 0.17 -0.05 -0.38 -0.04 7.19 6.89 2p1dA1 LYS 14 H 0.25 0.48 0.04 -0.55 8.42 8.64 2p1dA1 LYS 14 HA -0.79 0.05 0.36 -0.75 4.32 3.19 2p1dA1 LYS 14 HB2 0.30 0.01 0.17 -0.04 1.87 2.31 2p1dA1 LYS 14 HB3 0.13 0.04 0.18 -0.04 1.79 2.09 2p1dA1 LYS 14 HG2 0.20 -0.13 0.03 -0.04 1.46 1.52 2p1dA1 LYS 14 HG3 -0.00 0.06 -0.06 -0.04 1.46 1.43 2p1dA1 LYS 14 HD2 -0.19 0.04 0.08 -0.04 1.69 1.58 2p1dA1 LYS 14 HD3 0.36 -0.06 0.02 -0.04 1.68 1.96 2p1dA1 LYS 14 HE2 0.14 -0.11 -0.13 -0.04 2.99 2.85 2p1dA1 LYS 14 HE3 0.03 0.08 0.01 -0.04 2.99 3.07 2p1dA1 SER 15 H -0.02 0.46 -0.39 -0.55 8.46 7.96 2p1dA1 SER 15 HA -0.08 0.03 0.48 -0.75 4.49 4.17 2p1dA1 SER 15 HB2 -0.03 0.15 0.10 -0.04 3.95 4.13 2p1dA1 SER 15 HB3 -0.05 -0.03 -0.01 -0.04 3.93 3.80 2p1dA1 ARG 16 H -0.11 0.41 -0.03 -0.55 8.46 8.17 2p1dA1 ARG 16 HA -0.26 -0.02 0.38 -0.75 4.34 3.69 2p1dA1 ARG 16 HB2 -0.35 0.09 0.15 -0.04 1.90 1.75 2p1dA1 ARG 16 HB3 -0.84 -0.03 0.02 -0.04 1.80 0.92 2p1dA1 ARG 16 HG2 -0.15 -0.10 0.07 -0.04 1.67 1.45 2p1dA1 ARG 16 HG3 -0.03 0.33 0.18 -0.04 1.67 2.11 2p1dA1 ARG 16 HD2 -0.07 0.01 -0.00 -0.04 3.22 3.12 2p1dA1 ARG 16 HD3 -0.26 -0.02 0.01 -0.04 3.22 2.91 2p1dA1 LEU 17 H -0.34 0.78 -0.19 -0.55 8.37 8.07 2p1dA1 LEU 17 HA -0.11 -0.01 0.26 -0.75 4.35 3.74 2p1dA1 LEU 17 HB2 -1.02 0.00 -0.02 -0.04 1.64 0.57 2p1dA1 LEU 17 HB3 -0.56 0.16 0.16 -0.04 1.64 1.35 2p1dA1 LEU 17 HG -0.03 -0.02 -0.21 -0.04 1.64 1.34 2p1dA1 LEU 17 HD13 0.42 -0.01 -0.04 -0.04 0.93 1.26 2p1dA1 LEU 17 HD23 -0.32 0.00 -0.01 -0.04 0.89 0.52 2p1dA1 ASN 18 H -0.20 0.52 -0.12 -0.55 8.53 8.18 2p1dA1 ASN 18 HA -0.12 -0.02 0.44 -0.75 4.76 4.30 2p1dA1 ASN 18 HB2 -0.10 0.08 0.25 -0.04 2.88 3.07 2p1dA1 ASN 18 HB3 -0.09 -0.10 0.08 -0.04 2.79 2.65 2p1dA1 ASN 18 HD21 -0.04 0.15 0.19 -0.04 7.03 7.29 2p1dA1 ASN 18 HD22 -0.05 -0.09 0.07 -0.04 7.74 7.62 2p1dA1 ALA 19 H -0.15 0.57 -0.20 -0.55 8.40 8.07 2p1dA1 ALA 19 HA -0.09 -0.02 0.50 -0.75 4.34 3.98 2p1dA1 ALA 19 HB3 -0.13 -0.03 0.13 -0.04 1.41 1.34 2p1dA1 LEU 20 H -0.09 0.30 -0.83 -0.55 8.37 7.21 2p1dA1 LEU 20 HA -0.06 0.01 0.73 -0.75 4.35 4.27 2p1dA1 LEU 20 HB2 0.03 0.71 0.25 -0.04 1.64 2.59 2p1dA1 LEU 20 HB3 0.16 -0.15 0.00 -0.04 1.64 1.60 2p1dA1 LEU 20 HG 0.02 -0.21 -0.03 -0.04 1.64 1.38 2p1dA1 LEU 20 HD13 -0.26 0.07 -0.08 -0.04 0.93 0.62 2p1dA1 LEU 20 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.86 2p1dA1 GLY 21 H 0.01 0.05 0.20 -0.55 8.43 8.14 2p1dA1 GLY 21 HA2 -0.01 0.23 0.64 -0.51 4.01 4.36 2p1dA1 GLY 21 HA3 0.01 -0.03 0.38 -0.51 4.01 3.86 2p1dA1 LYS 22 H 0.01 0.17 0.17 -0.55 8.42 8.22 2p1dA1 LYS 22 HA 0.05 0.13 0.37 -0.75 4.32 4.12 2p1dA1 LYS 22 HB2 0.03 0.06 0.05 -0.04 1.87 1.97 2p1dA1 LYS 22 HB3 0.01 0.06 0.17 -0.04 1.79 1.99 2p1dA1 LYS 22 HG2 0.03 -0.21 0.14 -0.04 1.46 1.39 2p1dA1 LYS 22 HG3 0.02 0.09 0.07 -0.04 1.46 1.59 2p1dA1 LYS 22 HD2 0.00 0.11 0.12 -0.04 1.69 1.88 2p1dA1 LYS 22 HD3 0.01 -0.18 0.21 -0.04 1.68 1.68 2p1dA1 LYS 22 HE2 0.01 0.07 0.06 -0.04 2.99 3.09 2p1dA1 LYS 22 HE3 0.00 0.07 0.07 -0.04 2.99 3.09 2p1dA1 SER 23 H 0.04 0.07 -0.03 -0.55 8.46 8.00 2p1dA1 SER 23 HA 0.06 0.10 0.43 -0.75 4.49 4.33 2p1dA1 SER 23 HB2 0.03 -0.00 0.11 -0.04 3.95 4.05 2p1dA1 SER 23 HB3 0.03 -0.03 0.07 -0.04 3.93 3.97 2p1dA1 GLU 24 H 0.06 -0.03 -0.22 -0.55 8.60 7.87 2p1dA1 GLU 24 HA 0.07 0.06 0.36 -0.75 4.29 4.03 2p1dA1 GLU 24 HB2 0.07 -0.08 0.21 -0.04 2.09 2.25 2p1dA1 GLU 24 HB3 0.05 0.13 0.04 -0.04 1.99 2.17 2p1dA1 GLU 24 HG2 0.02 0.09 0.08 -0.04 2.34 2.49 2p1dA1 GLU 24 HG3 0.03 -0.10 0.09 -0.04 2.34 2.31 2p1dA1 PHE 25 H 0.23 0.65 -0.05 -0.55 8.34 8.61 2p1dA1 PHE 25 HA 0.15 0.04 0.35 -0.75 4.62 4.40 2p1dA1 PHE 25 HB2 0.03 0.08 -0.01 -0.04 3.15 3.20 2p1dA1 PHE 25 HB3 0.04 0.06 0.06 -0.04 3.06 3.18 2p1dA1 PHE 25 HD2 0.06 0.06 -0.08 -0.04 7.28 7.28 2p1dA1 PHE 25 HE2 0.07 -0.00 -0.06 -0.04 7.38 7.35 2p1dA1 PHE 25 HZ 0.08 -0.03 -0.05 -0.04 7.32 7.28 2p1dA1 GLN 26 H 0.24 0.40 -0.19 -0.55 8.47 8.37 2p1dA1 GLN 26 HA -0.03 -0.03 0.35 -0.75 4.36 3.89 2p1dA1 GLN 26 HB2 0.08 0.12 0.12 -0.04 2.15 2.43 2p1dA1 GLN 26 HB3 0.06 -0.06 0.02 -0.04 2.02 2.00 2p1dA1 GLN 26 HG2 0.20 0.32 0.15 -0.04 2.40 3.03 2p1dA1 GLN 26 HG3 0.11 -0.08 0.03 -0.04 2.39 2.40 2p1dA1 GLN 26 HE21 0.24 -0.03 -0.01 -0.04 6.97 7.13 2p1dA1 GLN 26 HE22 0.21 0.03 0.02 -0.04 7.69 7.91 2p1dA1 ILE 27 H 0.05 0.48 -0.19 -0.55 8.25 8.03 2p1dA1 ILE 27 HA 0.01 0.00 0.47 -0.75 4.18 3.91 2p1dA1 ILE 27 HB 0.07 0.13 0.22 -0.04 1.89 2.27 2p1dA1 ILE 27 HG12 0.03 -0.04 0.04 -0.04 1.49 1.48 2p1dA1 ILE 27 HG13 0.04 0.11 0.06 -0.04 1.21 1.38 2p1dA1 ILE 27 HG23 0.05 -0.00 -0.13 -0.04 0.93 0.81 2p1dA1 ILE 27 HD13 0.03 -0.04 -0.01 -0.04 0.88 0.83 2p1dA1 TYR 28 H 0.13 0.61 0.08 -0.55 8.29 8.56 2p1dA1 TYR 28 HA 0.00 0.06 0.44 -0.75 4.56 4.31 2p1dA1 TYR 28 HB2 0.10 -0.00 0.08 -0.04 3.06 3.19 2p1dA1 TYR 28 HB3 -0.04 0.03 0.12 -0.04 2.98 3.05 2p1dA1 TYR 28 HD2 0.04 0.06 -0.13 -0.04 7.15 7.07 2p1dA1 TYR 28 HE2 0.02 0.05 -0.40 -0.04 6.85 6.47 2p1dA1 LYS 29 H -0.24 0.84 -0.12 -0.55 8.42 8.35 2p1dA1 LYS 29 HA -0.38 -0.15 0.26 -0.75 4.32 3.31 2p1dA1 LYS 29 HB2 -0.68 0.07 0.04 -0.04 1.87 1.26 2p1dA1 LYS 29 HB3 -0.21 0.21 0.03 -0.04 1.79 1.77 2p1dA1 LYS 29 HG2 -0.13 -0.04 -0.01 -0.04 1.46 1.25 2p1dA1 LYS 29 HG3 -0.18 -0.13 0.04 -0.04 1.46 1.15 2p1dA1 LYS 29 HD2 -0.02 0.00 -0.03 -0.04 1.69 1.60 2p1dA1 LYS 29 HD3 -0.04 0.05 -0.03 -0.04 1.68 1.62 2p1dA1 LYS 29 HE2 0.07 -0.02 -0.02 -0.04 2.99 2.98 2p1dA1 LYS 29 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 2p1dA1 LYS 30 H -0.15 0.38 -0.71 -0.55 8.42 7.39 2p1dA1 LYS 30 HA -0.16 0.18 0.93 -0.75 4.32 4.51 2p1dA1 LYS 30 HB2 -0.05 0.06 -0.02 -0.04 1.87 1.81 2p1dA1 LYS 30 HB3 -0.08 -0.10 0.07 -0.04 1.79 1.64 2p1dA1 LYS 30 HG2 -0.09 0.09 -0.33 -0.04 1.46 1.08 2p1dA1 LYS 30 HG3 -0.08 0.05 -0.28 -0.04 1.46 1.11 2p1dA1 LYS 30 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 2p1dA1 LYS 30 HD3 -0.04 -0.03 -0.06 -0.04 1.68 1.50 2p1dA1 LYS 30 HE2 -0.03 0.01 -0.06 -0.04 2.99 2.87 2p1dA1 LYS 30 HE3 -0.00 -0.00 -0.05 -0.04 2.99 2.89 2p1dA1 SER 31 H -0.19 0.46 -0.00 -0.55 8.46 8.19 2p1dA1 SER 31 HA -0.03 -0.08 0.22 -0.75 4.49 3.84 2p1dA1 SER 31 HB2 -0.10 0.11 0.16 -0.04 3.95 4.08 2p1dA1 SER 31 HB3 -0.00 -0.05 -0.04 -0.04 3.93 3.80 2p1dA1 GLY 32 H -0.02 0.02 -0.05 -0.55 8.43 7.83 2p1dA1 GLY 32 HA2 -0.03 0.27 0.49 -0.51 4.01 4.23 2p1dA1 GLY 32 HA3 -0.04 -0.06 0.37 -0.51 4.01 3.78 2p1dA1 ILE 33 H -0.10 0.12 -0.10 -0.55 8.25 7.61 2p1dA1 ILE 33 HA -0.13 0.21 0.89 -0.75 4.18 4.39 2p1dA1 ILE 33 HB -0.16 0.19 0.14 -0.04 1.89 2.03 2p1dA1 ILE 33 HG12 -0.14 -0.01 -0.12 -0.04 1.49 1.18 2p1dA1 ILE 33 HG13 -0.18 0.02 -0.55 -0.04 1.21 0.46 2p1dA1 ILE 33 HG23 -0.17 -0.00 -0.37 -0.04 0.93 0.35 2p1dA1 ILE 33 HD13 -0.14 0.00 -0.06 -0.04 0.88 0.64 2p1dA1 GLN 34 H -0.17 0.53 0.21 -0.55 8.47 8.50 2p1dA1 GLN 34 HA -0.15 0.25 0.95 -0.75 4.36 4.66 2p1dA1 GLN 34 HB2 -0.18 -0.05 -0.21 -0.04 2.15 1.67 2p1dA1 GLN 34 HB3 -0.12 -0.01 -0.06 -0.04 2.02 1.79 2p1dA1 GLN 34 HG2 -0.07 0.04 -0.07 -0.04 2.40 2.26 2p1dA1 GLN 34 HG3 -0.12 0.03 -0.08 -0.04 2.39 2.18 2p1dA1 GLN 34 HE21 0.11 -0.01 -0.03 -0.04 6.97 6.99 2p1dA1 GLN 34 HE22 -0.02 0.03 -0.03 -0.04 7.69 7.63 2p1dA1 GLU 35 H -0.29 0.62 0.32 -0.55 8.60 8.70 2p1dA1 GLU 35 HA -0.27 0.21 0.90 -0.75 4.29 4.38 2p1dA1 GLU 35 HB2 -1.65 -0.02 -0.22 -0.04 2.09 0.16 2p1dA1 GLU 35 HB3 -1.04 -0.04 -0.10 -0.04 1.99 0.78 2p1dA1 GLU 35 HG2 -0.36 0.13 -0.47 -0.04 2.34 1.60 2p1dA1 GLU 35 HG3 -0.61 -0.03 -0.18 -0.04 2.34 1.48 2p1dA1 VAL 36 H -0.10 0.18 0.16 -0.55 8.24 7.92 2p1dA1 VAL 36 HA 0.03 0.35 0.86 -0.75 4.13 4.61 2p1dA1 VAL 36 HB 0.02 -0.07 0.10 -0.04 2.12 2.13 2p1dA1 VAL 36 HG13 0.05 0.01 -0.18 -0.04 0.97 0.81 2p1dA1 VAL 36 HG23 -0.02 0.02 -0.08 -0.04 0.95 0.84 2p1dA1 ASP 37 H 0.13 0.68 0.15 -0.55 8.40 8.81 2p1dA1 ASP 37 HA 0.21 0.06 0.58 -0.75 4.63 4.72 2p1dA1 ASP 37 HB2 0.13 0.07 -0.02 -0.04 2.71 2.85 2p1dA1 ASP 37 HB3 0.08 -0.04 0.17 -0.04 2.70 2.87 2p1dA1 ARG 38 H 0.10 0.31 0.19 -0.55 8.46 8.51 2p1dA1 ARG 38 HA 0.04 0.20 0.90 -0.75 4.34 4.73 2p1dA1 ARG 38 HB2 0.05 0.07 0.01 -0.04 1.90 1.99 2p1dA1 ARG 38 HB3 0.03 -0.01 0.09 -0.04 1.80 1.86 2p1dA1 ARG 38 HG2 0.06 -0.05 -0.39 -0.04 1.67 1.25 2p1dA1 ARG 38 HG3 0.06 0.14 -0.04 -0.04 1.67 1.78 2p1dA1 ARG 38 HD2 0.05 -0.08 -0.12 -0.04 3.22 3.03 2p1dA1 ARG 38 HD3 0.04 0.01 -0.13 -0.04 3.22 3.10 2p1dA1 THR 39 H 0.02 0.13 -0.06 -0.55 8.28 7.81 2p1dA1 THR 39 HA -0.00 0.11 0.36 -0.75 4.39 4.11 2p1dA1 THR 39 HB -0.01 -0.07 0.13 -0.04 4.32 4.33 2p1dA1 THR 39 HG23 -0.02 0.03 -0.11 -0.04 1.22 1.08 2p1dA1 LEU 40 H -0.00 0.15 -0.04 -0.55 8.37 7.93 2p1dA1 LEU 40 HA -0.02 0.09 0.37 -0.75 4.35 4.03 2p1dA1 LEU 40 HB2 0.02 0.01 0.01 -0.04 1.64 1.65 2p1dA1 LEU 40 HB3 0.02 0.06 0.02 -0.04 1.64 1.70 2p1dA1 LEU 40 HG -0.00 -0.05 0.05 -0.04 1.64 1.60 2p1dA1 LEU 40 HD13 0.01 0.02 -0.01 -0.04 0.93 0.92 2p1dA1 LEU 40 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 2p1dA1 ALA 41 H -0.01 0.08 -0.43 -0.55 8.40 7.50 2p1dA1 ALA 41 HA -0.37 0.06 0.42 -0.75 4.34 3.69 2p1dA1 ALA 41 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 2p1dA1 LYS 42 H -0.06 0.65 -0.04 -0.55 8.42 8.41 2p1dA1 LYS 42 HA -0.07 0.06 0.48 -0.75 4.32 4.03 2p1dA1 LYS 42 HB2 -0.03 0.12 0.16 -0.04 1.87 2.09 2p1dA1 LYS 42 HB3 -0.02 -0.04 0.05 -0.04 1.79 1.74 2p1dA1 LYS 42 HG2 -0.00 -0.02 0.01 -0.04 1.46 1.41 2p1dA1 LYS 42 HG3 -0.01 0.08 0.08 -0.04 1.46 1.57 2p1dA1 LYS 42 HD2 0.02 -0.10 -0.07 -0.04 1.69 1.51 2p1dA1 LYS 42 HD3 0.01 -0.02 -0.14 -0.04 1.68 1.49 2p1dA1 LYS 42 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 2p1dA1 LYS 42 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 2p1dA1 GLU 43 H -0.08 0.39 -0.15 -0.55 8.60 8.22 2p1dA1 GLU 43 HA -0.04 0.06 0.47 -0.75 4.29 4.02 2p1dA1 GLU 43 HB2 -0.04 0.03 0.14 -0.04 2.09 2.18 2p1dA1 GLU 43 HB3 -0.03 0.00 -0.04 -0.04 1.99 1.89 2p1dA1 GLU 43 HG2 -0.02 0.04 -0.02 -0.04 2.34 2.30 2p1dA1 GLU 43 HG3 -0.02 -0.02 -0.03 -0.04 2.34 2.23 2p1dA1 GLY 44 H -0.23 0.57 -0.10 -0.55 8.43 8.13 2p1dA1 GLY 44 HA2 0.01 0.04 0.43 -0.51 4.01 3.98 2p1dA1 GLY 44 HA3 -0.14 0.04 0.32 -0.51 4.01 3.71 2p1dA1 ILE 45 H -0.23 0.34 -0.37 -0.55 8.25 7.43 2p1dA1 ILE 45 HA 0.00 0.19 0.57 -0.75 4.18 4.20 2p1dA1 ILE 45 HB -0.08 0.07 0.19 -0.04 1.89 2.03 2p1dA1 ILE 45 HG12 0.03 0.08 -0.08 -0.04 1.49 1.48 2p1dA1 ILE 45 HG13 -0.18 0.02 -0.02 -0.04 1.21 1.00 2p1dA1 ILE 45 HG23 -0.01 0.01 -0.15 -0.04 0.93 0.74 2p1dA1 ILE 45 HD13 0.01 -0.05 -0.22 -0.04 0.88 0.57 2p1dA1 LYS 46 H -0.05 0.63 0.08 -0.55 8.42 8.53 2p1dA1 LYS 46 HA -0.01 0.02 0.38 -0.75 4.32 3.96 2p1dA1 LYS 46 HB2 -0.02 -0.02 0.15 -0.04 1.87 1.95 2p1dA1 LYS 46 HB3 -0.02 0.04 0.11 -0.04 1.79 1.87 2p1dA1 LYS 46 HG2 -0.01 0.03 0.11 -0.04 1.46 1.55 2p1dA1 LYS 46 HG3 -0.01 -0.04 0.10 -0.04 1.46 1.47 2p1dA1 LYS 46 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 2p1dA1 LYS 46 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.62 2p1dA1 LYS 46 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 2p1dA1 LYS 46 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 2p1dA1 ARG 47 H -0.02 0.04 -1.23 -0.55 8.46 6.71 2p1dA1 ARG 47 HA -0.00 0.06 0.61 -0.75 4.34 4.26 2p1dA1 ARG 47 HB2 -0.00 0.19 0.08 -0.04 1.90 2.13 2p1dA1 ARG 47 HB3 0.02 0.11 0.09 -0.04 1.80 1.98 2p1dA1 ARG 47 HG2 0.01 -0.03 0.06 -0.04 1.67 1.68 2p1dA1 ARG 47 HG3 0.01 -0.03 0.07 -0.04 1.67 1.68 2p1dA1 ARG 47 HD2 0.03 -0.03 0.01 -0.04 3.22 3.18 2p1dA1 ARG 47 HD3 0.02 -0.05 0.00 -0.04 3.22 3.15 2p1dA1 GLY 48 H 0.00 0.68 -0.09 -0.55 8.43 8.47 2p1dA1 GLY 48 HA2 -0.00 0.02 0.31 -0.51 4.01 3.82 2p1dA1 GLY 48 HA3 -0.00 0.12 0.83 -0.51 4.01 4.45 2p1dA1 GLU 49 H 0.05 0.49 0.13 -0.55 8.60 8.72 2p1dA1 GLU 49 HA 0.01 -0.01 0.49 -0.75 4.29 4.02 2p1dA1 GLU 49 HB2 0.25 0.11 -0.03 -0.04 2.09 2.37 2p1dA1 GLU 49 HB3 0.12 -0.11 0.02 -0.04 1.99 1.98 2p1dA1 GLU 49 HG2 0.06 -0.06 0.04 -0.04 2.34 2.34 2p1dA1 GLU 49 HG3 0.07 0.07 0.01 -0.04 2.34 2.44 2p1dA1 THR 50 H -0.06 0.05 0.21 -0.55 8.28 7.94 2p1dA1 THR 50 HA -0.07 0.31 0.95 -0.75 4.39 4.82 2p1dA1 THR 50 HB -0.21 -0.13 0.20 -0.04 4.32 4.15 2p1dA1 THR 50 HG23 -0.10 0.07 -0.12 -0.04 1.22 1.04 2p1dA1 ASP 51 H -0.11 0.05 0.08 -0.55 8.40 7.89 2p1dA1 ASP 51 HA -0.21 0.20 0.84 -0.75 4.63 4.70 2p1dA1 ASP 51 HB2 -0.18 -0.03 0.06 -0.04 2.71 2.52 2p1dA1 ASP 51 HB3 -0.53 0.09 0.02 -0.04 2.70 2.24 2p1dA1 HIS 52 H -0.27 0.72 0.18 -0.55 8.41 8.49 2p1dA1 HIS 52 HA -0.03 -0.07 0.36 -0.75 4.63 4.14 2p1dA1 HIS 52 HB2 -0.38 0.21 0.10 -0.04 3.26 3.16 2p1dA1 HIS 52 HB3 -0.12 -0.07 0.01 -0.04 3.20 2.98 2p1dA1 HIS 52 HD2 -0.13 0.02 -0.18 -0.04 6.97 6.64 2p1dA1 HIS 52 HE1 -0.02 0.01 -0.06 -0.04 7.75 7.63 2p1dA1 HIS 53 H -0.29 0.55 -0.21 -0.55 8.41 7.91 2p1dA1 HIS 53 HA 0.07 0.01 0.32 -0.75 4.63 4.27 2p1dA1 HIS 53 HB2 -0.00 0.04 -0.21 -0.04 3.26 3.05 2p1dA1 HIS 53 HB3 0.02 0.05 -0.06 -0.04 3.20 3.17 2p1dA1 HIS 53 HD2 0.01 0.06 -0.24 -0.04 6.97 6.75 2p1dA1 HIS 53 HE1 0.03 -0.04 -0.06 -0.04 7.75 7.63 2p1dA1 ALA 54 H 0.16 0.14 0.14 -0.55 8.40 8.28 2p1dA1 ALA 54 HA 0.12 0.15 0.72 -0.75 4.34 4.58 2p1dA1 ALA 54 HB3 0.12 -0.01 0.11 -0.04 1.41 1.59 2p1dA1 VAL 55 H 0.12 0.18 -0.00 -0.55 8.24 7.98 2p1dA1 VAL 55 HA 0.06 0.18 0.29 -0.75 4.13 3.90 2p1dA1 VAL 55 HB 0.11 0.02 -0.01 -0.04 2.12 2.19 2p1dA1 VAL 55 HG13 0.07 0.09 -0.07 -0.04 0.97 1.02 2p1dA1 VAL 55 HG23 0.22 -0.03 -0.37 -0.04 0.95 0.73 2p1dA1 SER 56 H 0.11 0.06 -0.35 -0.55 8.46 7.74 2p1dA1 SER 56 HA 0.06 0.30 0.60 -0.75 4.49 4.70 2p1dA1 SER 56 HB2 0.06 0.04 0.18 -0.04 3.95 4.19 2p1dA1 SER 56 HB3 0.07 0.11 -0.23 -0.04 3.93 3.85 2p1dA1 ARG 57 H 0.07 0.26 0.13 -0.55 8.46 8.36 2p1dA1 ARG 57 HA 0.06 0.18 0.76 -0.75 4.34 4.59 2p1dA1 ARG 57 HB2 0.03 0.04 0.15 -0.04 1.90 2.09 2p1dA1 ARG 57 HB3 0.04 0.05 0.07 -0.04 1.80 1.93 2p1dA1 ARG 57 HG2 0.05 -0.03 0.03 -0.04 1.67 1.68 2p1dA1 ARG 57 HG3 0.06 -0.01 -0.27 -0.04 1.67 1.42 2p1dA1 ARG 57 HD2 0.03 0.09 -0.01 -0.04 3.22 3.28 2p1dA1 ARG 57 HD3 0.01 0.01 0.04 -0.04 3.22 3.24 2p1dA1 GLY 58 H 0.13 0.02 -0.25 -0.55 8.43 7.78 2p1dA1 GLY 58 HA2 0.29 0.19 0.38 -0.51 4.01 4.36 2p1dA1 GLY 58 HA3 0.28 0.04 0.17 -0.51 4.01 3.99 2p1dA1 SER 59 H 0.17 0.08 -0.39 -0.55 8.46 7.77 2p1dA1 SER 59 HA 0.09 0.21 0.25 -0.75 4.49 4.28 2p1dA1 SER 59 HB2 0.09 -0.03 0.06 -0.04 3.95 4.04 2p1dA1 SER 59 HB3 0.07 0.10 -0.07 -0.04 3.93 3.99 2p1dA1 ALA 60 H 0.02 0.09 -0.24 -0.55 8.40 7.72 2p1dA1 ALA 60 HA -0.10 0.08 0.30 -0.75 4.34 3.86 2p1dA1 ALA 60 HB3 0.00 0.04 0.04 -0.04 1.41 1.45 2p1dA1 LYS 61 H 0.03 0.26 -0.36 -0.55 8.42 7.80 2p1dA1 LYS 61 HA -0.07 0.04 0.26 -0.75 4.32 3.79 2p1dA1 LYS 61 HB2 0.09 0.07 0.06 -0.04 1.87 2.05 2p1dA1 LYS 61 HB3 0.26 0.04 0.03 -0.04 1.79 2.09 2p1dA1 LYS 61 HG2 0.05 0.01 -0.18 -0.04 1.46 1.30 2p1dA1 LYS 61 HG3 -0.07 -0.03 -0.07 -0.04 1.46 1.26 2p1dA1 LYS 61 HD2 0.12 0.03 -0.12 -0.04 1.69 1.68 2p1dA1 LYS 61 HD3 0.31 -0.06 -0.09 -0.04 1.68 1.79 2p1dA1 LYS 61 HE2 0.27 -0.00 -0.12 -0.04 2.99 3.10 2p1dA1 LYS 61 HE3 0.13 0.03 -0.15 -0.04 2.99 2.96 2p1dA1 LEU 62 H -0.15 0.62 -0.21 -0.55 8.37 8.09 2p1dA1 LEU 62 HA -0.41 0.02 0.38 -0.75 4.35 3.59 2p1dA1 LEU 62 HB2 -0.75 0.08 0.08 -0.04 1.64 1.01 2p1dA1 LEU 62 HB3 -0.50 0.07 0.01 -0.04 1.64 1.17 2p1dA1 LEU 62 HG -2.28 -0.08 -0.06 -0.04 1.64 -0.81 2p1dA1 LEU 62 HD13 0.04 -0.00 -0.07 -0.04 0.93 0.86 2p1dA1 LEU 62 HD23 -0.53 -0.00 -0.07 -0.04 0.89 0.25 2p1dA1 ARG 63 H -0.52 0.63 -0.10 -0.55 8.46 7.93 2p1dA1 ARG 63 HA -0.24 -0.02 0.27 -0.75 4.34 3.59 2p1dA1 ARG 63 HB2 -0.65 -0.03 0.02 -0.04 1.90 1.20 2p1dA1 ARG 63 HB3 -0.20 0.20 0.11 -0.04 1.80 1.87 2p1dA1 ARG 63 HG2 -0.05 0.04 -0.32 -0.04 1.67 1.29 2p1dA1 ARG 63 HG3 0.04 -0.03 -0.01 -0.04 1.67 1.63 2p1dA1 ARG 63 HD2 0.03 0.02 -0.07 -0.04 3.22 3.16 2p1dA1 ARG 63 HD3 0.03 -0.05 -0.07 -0.04 3.22 3.08 2p1dA1 TRP 64 H 0.02 0.39 -0.50 -0.55 7.97 7.33 2p1dA1 TRP 64 HA -0.17 0.03 0.32 -0.75 4.62 4.04 2p1dA1 TRP 64 HB2 -0.26 0.00 0.04 -0.04 3.23 2.97 2p1dA1 TRP 64 HB3 -0.54 0.11 0.05 -0.04 3.23 2.82 2p1dA1 TRP 64 HD1 -0.16 -0.01 -0.04 -0.04 7.22 6.97 2p1dA1 TRP 64 HE1 -0.13 0.01 -0.01 -0.04 10.20 10.02 2p1dA1 TRP 64 HE3 -1.31 0.01 -0.32 -0.04 7.59 5.93 2p1dA1 TRP 64 HZ2 -0.11 -0.00 0.01 -0.04 7.44 7.30 2p1dA1 TRP 64 HZ3 -0.24 -0.01 -0.16 -0.04 7.13 6.67 2p1dA1 TRP 64 HH2 -0.09 0.02 -0.01 -0.04 7.19 7.07 2p1dA1 PHE 65 H 0.09 0.36 -0.11 -0.55 8.34 8.12 2p1dA1 PHE 65 HA -0.05 0.08 0.40 -0.75 4.62 4.29 2p1dA1 PHE 65 HB2 -0.16 0.09 0.07 -0.04 3.15 3.11 2p1dA1 PHE 65 HB3 -0.07 -0.06 -0.14 -0.04 3.06 2.75 2p1dA1 PHE 65 HD2 -0.05 0.03 -0.03 -0.04 7.28 7.18 2p1dA1 PHE 65 HE2 -0.26 -0.01 -0.16 -0.04 7.38 6.90 2p1dA1 PHE 65 HZ -0.02 -0.05 -0.09 -0.04 7.32 7.12 2p1dA1 VAL 66 H 0.03 0.49 -0.13 -0.55 8.24 8.08 2p1dA1 VAL 66 HA -0.01 0.29 0.53 -0.75 4.13 4.18 2p1dA1 VAL 66 HB 0.15 -0.00 0.02 -0.04 2.12 2.25 2p1dA1 VAL 66 HG13 0.05 0.00 -0.11 -0.04 0.97 0.87 2p1dA1 VAL 66 HG23 0.07 0.02 -0.10 -0.04 0.95 0.89 2p1dA1 GLU 67 H -0.09 0.71 -0.09 -0.55 8.60 8.60 2p1dA1 GLU 67 HA -0.06 0.07 0.54 -0.75 4.29 4.08 2p1dA1 GLU 67 HB2 -0.08 -0.06 0.16 -0.04 2.09 2.08 2p1dA1 GLU 67 HB3 -0.03 -0.05 0.09 -0.04 1.99 1.96 2p1dA1 GLU 67 HG2 -0.22 0.25 0.05 -0.04 2.34 2.37 2p1dA1 GLU 67 HG3 -0.25 -0.02 -0.11 -0.04 2.34 1.92 2p1dA1 ARG 68 H -0.17 0.25 -0.87 -0.55 8.46 7.11 2p1dA1 ARG 68 HA -0.21 0.14 0.76 -0.75 4.34 4.28 2p1dA1 ARG 68 HB2 -0.45 0.10 0.06 -0.04 1.90 1.56 2p1dA1 ARG 68 HB3 -0.32 -0.05 0.18 -0.04 1.80 1.58 2p1dA1 ARG 68 HG2 -0.41 -0.03 0.03 -0.04 1.67 1.22 2p1dA1 ARG 68 HG3 -0.63 0.03 -0.26 -0.04 1.67 0.77 2p1dA1 ARG 68 HD2 -1.98 0.06 -0.03 -0.04 3.22 1.23 2p1dA1 ARG 68 HD3 -0.75 -0.05 0.01 -0.04 3.22 2.39 2p1dA1 ASN 69 H -0.10 0.36 -0.09 -0.55 8.53 8.15 2p1dA1 ASN 69 HA -0.07 0.09 0.26 -0.75 4.76 4.29 2p1dA1 ASN 69 HB2 -0.07 0.10 -0.17 -0.04 2.88 2.70 2p1dA1 ASN 69 HB3 -0.06 -0.05 0.14 -0.04 2.79 2.78 2p1dA1 ASN 69 HD21 -0.05 -0.02 -0.07 -0.04 7.03 6.85 2p1dA1 ASN 69 HD22 -0.06 0.01 -0.12 -0.04 7.74 7.54 2p1dA1 LEU 70 H -0.06 0.34 -0.48 -0.55 8.37 7.63 2p1dA1 LEU 70 HA -0.03 0.26 0.48 -0.75 4.35 4.30 2p1dA1 LEU 70 HB2 0.14 0.03 0.03 -0.04 1.64 1.80 2p1dA1 LEU 70 HB3 0.13 -0.09 -0.06 -0.04 1.64 1.57 2p1dA1 LEU 70 HG -0.07 0.19 -0.01 -0.04 1.64 1.71 2p1dA1 LEU 70 HD13 0.18 -0.03 -0.04 -0.04 0.93 0.99 2p1dA1 LEU 70 HD23 0.07 0.02 -0.04 -0.04 0.89 0.90 2p1dA1 VAL 71 H -0.06 0.29 -0.30 -0.55 8.24 7.62 2p1dA1 VAL 71 HA -0.17 0.03 0.51 -0.75 4.13 3.74 2p1dA1 VAL 71 HB -0.11 -0.05 -0.18 -0.04 2.12 1.74 2p1dA1 VAL 71 HG13 -0.16 -0.02 -0.32 -0.04 0.97 0.43 2p1dA1 VAL 71 HG23 -0.24 0.01 -0.29 -0.04 0.95 0.39 2p1dA1 THR 72 H -0.11 0.15 -0.07 -0.55 8.28 7.71 2p1dA1 THR 72 HA -0.05 0.24 0.89 -0.75 4.39 4.72 2p1dA1 THR 72 HB -0.06 -0.01 0.14 -0.04 4.32 4.34 2p1dA1 THR 72 HG23 -0.04 0.01 -0.09 -0.04 1.22 1.06 2p1dA1 PRO 73 HA -0.04 -0.01 0.35 -0.51 4.44 4.23 2p1dA1 PRO 73 HB2 -0.03 0.07 -0.14 -0.04 2.28 2.14 2p1dA1 PRO 73 HB3 -0.03 -0.03 -0.09 -0.04 2.02 1.83 2p1dA1 PRO 73 HG2 -0.05 0.03 0.02 -0.04 2.03 1.99 2p1dA1 PRO 73 HG3 -0.02 0.00 -0.07 -0.04 2.03 1.90 2p1dA1 PRO 73 HD2 -0.04 0.21 0.09 -0.04 3.68 3.91 2p1dA1 PRO 73 HD3 -0.06 0.06 -0.32 -0.04 3.65 3.29 2p1dA1 GLU 74 H -0.02 0.19 0.11 -0.55 8.60 8.34 2p1dA1 GLU 74 HA -0.03 0.14 0.35 -0.75 4.29 4.00 2p1dA1 GLU 74 HB2 -0.02 0.03 0.03 -0.04 2.09 2.09 2p1dA1 GLU 74 HB3 -0.03 0.07 -0.31 -0.04 1.99 1.68 2p1dA1 GLU 74 HG2 -0.01 -0.06 -0.41 -0.04 2.34 1.82 2p1dA1 GLU 74 HG3 -0.02 -0.02 -0.06 -0.04 2.34 2.20 2p1dA1 GLY 75 H -0.02 0.77 0.36 -0.55 8.43 9.00 2p1dA1 GLY 75 HA2 -0.01 0.06 0.47 -0.51 4.01 4.02 2p1dA1 GLY 75 HA3 -0.01 0.02 0.56 -0.51 4.01 4.07 2p1dA1 LYS 76 H 0.00 0.10 0.31 -0.55 8.42 8.28 2p1dA1 LYS 76 HA 0.00 0.19 0.76 -0.75 4.32 4.52 2p1dA1 LYS 76 HB2 0.01 0.01 0.13 -0.04 1.87 1.98 2p1dA1 LYS 76 HB3 0.02 -0.15 0.29 -0.04 1.79 1.91 2p1dA1 LYS 76 HG2 0.04 0.14 0.02 -0.04 1.46 1.62 2p1dA1 LYS 76 HG3 0.05 -0.04 -0.18 -0.04 1.46 1.26 2p1dA1 LYS 76 HD2 0.04 0.02 -0.15 -0.04 1.69 1.57 2p1dA1 LYS 76 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.61 2p1dA1 LYS 76 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 2p1dA1 LYS 76 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.91 2p1dA1 VAL 77 H 0.01 0.95 0.50 -0.55 8.24 9.15 2p1dA1 VAL 77 HA 0.03 0.25 1.11 -0.75 4.13 4.77 2p1dA1 VAL 77 HB 0.01 -0.05 0.11 -0.04 2.12 2.15 2p1dA1 VAL 77 HG13 0.04 -0.03 -0.26 -0.04 0.97 0.68 2p1dA1 VAL 77 HG23 -0.00 0.06 -0.30 -0.04 0.95 0.66 2p1dA1 VAL 78 H 0.04 0.56 0.31 -0.55 8.24 8.60 2p1dA1 VAL 78 HA 0.01 0.35 1.07 -0.75 4.13 4.81 2p1dA1 VAL 78 HB 0.04 0.03 0.21 -0.04 2.12 2.36 2p1dA1 VAL 78 HG13 -0.21 -0.02 -0.14 -0.04 0.97 0.56 2p1dA1 VAL 78 HG23 0.19 0.00 -0.12 -0.04 0.95 0.99 2p1dA1 ASP 79 H -0.03 0.71 0.27 -0.55 8.40 8.80 2p1dA1 ASP 79 HA 0.02 0.21 0.80 -0.75 4.63 4.90 2p1dA1 ASP 79 HB2 0.07 0.07 -0.21 -0.04 2.71 2.60 2p1dA1 ASP 79 HB3 -0.01 -0.09 0.13 -0.04 2.70 2.69 2p1dA1 LEU 80 H -0.18 0.79 0.21 -0.55 8.37 8.65 2p1dA1 LEU 80 HA -0.26 0.02 0.66 -0.75 4.35 4.02 2p1dA1 LEU 80 HB2 -0.32 0.18 0.32 -0.04 1.64 1.77 2p1dA1 LEU 80 HB3 -0.36 -0.09 0.05 -0.04 1.64 1.20 2p1dA1 LEU 80 HG -0.67 -0.04 -0.04 -0.04 1.64 0.85 2p1dA1 LEU 80 HD13 -0.88 0.03 -0.15 -0.04 0.93 -0.11 2p1dA1 LEU 80 HD23 -0.95 0.04 -0.08 -0.04 0.89 -0.14 2p1dA1 GLY 81 H -0.17 0.76 0.51 -0.55 8.43 8.99 2p1dA1 GLY 81 HA2 -0.14 -0.06 0.54 -0.51 4.01 3.85 2p1dA1 GLY 81 HA3 -0.18 0.06 0.71 -0.51 4.01 4.09 2p1dA1 CYS 82 H -0.12 0.44 0.04 -0.55 8.50 8.32 2p1dA1 CYS 82 HA -0.15 -0.00 0.11 -0.75 4.58 3.78 2p1dA1 CYS 82 HB2 -0.06 -0.13 -0.09 -0.04 2.97 2.65 2p1dA1 CYS 82 HB3 -0.07 0.11 0.04 -0.04 2.97 3.02 2p1dA1 GLY 83 H -0.09 0.03 -0.58 -0.55 8.43 7.24 2p1dA1 GLY 83 HA2 -0.03 0.10 0.17 -0.51 4.01 3.73 2p1dA1 GLY 83 HA3 -0.06 -0.02 0.33 -0.51 4.01 3.75 2p1dA1 ARG 84 H 0.01 0.06 0.09 -0.55 8.46 8.07 2p1dA1 ARG 84 HA 0.05 0.22 0.12 -0.75 4.34 3.98 2p1dA1 ARG 84 HB2 0.06 -0.14 0.01 -0.04 1.90 1.79 2p1dA1 ARG 84 HB3 0.09 0.04 0.00 -0.04 1.80 1.90 2p1dA1 ARG 84 HG2 0.05 0.30 0.01 -0.04 1.67 1.99 2p1dA1 ARG 84 HG3 0.04 -0.16 -0.11 -0.04 1.67 1.40 2p1dA1 ARG 84 HD2 0.05 0.15 0.04 -0.04 3.22 3.41 2p1dA1 ARG 84 HD3 0.04 0.02 0.02 -0.04 3.22 3.26 2p1dA1 GLY 85 H 0.04 0.23 -0.11 -0.55 8.43 8.04 2p1dA1 GLY 85 HA2 -0.03 0.04 0.13 -0.51 4.01 3.64 2p1dA1 GLY 85 HA3 0.13 0.35 0.81 -0.51 4.01 4.79 2p1dA1 GLY 86 H 0.13 0.06 0.01 -0.55 8.43 8.07 2p1dA1 GLY 86 HA2 0.26 0.03 0.25 -0.51 4.01 4.05 2p1dA1 GLY 86 HA3 0.22 -0.07 0.21 -0.51 4.01 3.85 2p1dA1 TRP 87 H 0.28 0.14 -0.21 -0.55 7.97 7.63 2p1dA1 TRP 87 HA 0.14 0.15 0.44 -0.75 4.62 4.60 2p1dA1 TRP 87 HB2 0.04 -0.03 -0.09 -0.04 3.23 3.12 2p1dA1 TRP 87 HB3 0.07 0.09 -0.15 -0.04 3.23 3.19 2p1dA1 TRP 87 HD1 0.05 -0.22 -0.58 -0.04 7.22 6.43 2p1dA1 TRP 87 HE1 0.03 -0.02 -0.06 -0.04 10.20 10.12 2p1dA1 TRP 87 HE3 0.02 -0.02 -0.18 -0.04 7.59 7.37 2p1dA1 TRP 87 HZ2 0.01 0.01 -0.14 -0.04 7.44 7.28 2p1dA1 TRP 87 HZ3 0.05 0.04 -0.09 -0.04 7.13 7.09 2p1dA1 TRP 87 HH2 0.32 0.05 -0.17 -0.04 7.19 7.35 2p1dA1 SER 88 H 0.18 0.02 -0.32 -0.55 8.46 7.79 2p1dA1 SER 88 HA 0.10 0.11 0.30 -0.75 4.49 4.25 2p1dA1 SER 88 HB2 -0.15 0.02 0.02 -0.04 3.95 3.80 2p1dA1 SER 88 HB3 -0.12 0.12 -0.16 -0.04 3.93 3.73 2p1dA1 TYR 89 H 0.13 0.69 -0.03 -0.55 8.29 8.53 2p1dA1 TYR 89 HA 0.11 0.14 0.26 -0.75 4.56 4.32 2p1dA1 TYR 89 HB2 0.15 -0.06 -0.06 -0.04 3.06 3.05 2p1dA1 TYR 89 HB3 0.14 0.04 -0.13 -0.04 2.98 3.00 2p1dA1 TYR 89 HD2 0.12 -0.06 -0.12 -0.04 7.15 7.05 2p1dA1 TYR 89 HE2 0.12 0.19 0.08 -0.04 6.85 7.19 2p1dA1 TYR 90 H 0.36 0.13 -0.64 -0.55 8.29 7.59 2p1dA1 TYR 90 HA 0.14 0.09 0.38 -0.75 4.56 4.41 2p1dA1 TYR 90 HB2 0.14 -0.07 0.07 -0.04 3.06 3.16 2p1dA1 TYR 90 HB3 0.11 0.08 0.09 -0.04 2.98 3.21 2p1dA1 TYR 90 HD2 0.02 -0.01 -0.13 -0.04 7.15 6.99 2p1dA1 TYR 90 HE2 -0.01 0.01 -0.15 -0.04 6.85 6.66 2p1dA1 CYS 91 H 0.15 0.44 -0.17 -0.55 8.50 8.38 2p1dA1 CYS 91 HA -0.18 0.01 0.35 -0.75 4.58 4.01 2p1dA1 CYS 91 HB2 0.05 0.08 0.04 -0.04 2.97 3.10 2p1dA1 CYS 91 HB3 -0.01 0.00 -0.11 -0.04 2.97 2.81 2p1dA1 GLY 92 H 0.05 0.27 -0.63 -0.55 8.43 7.56 2p1dA1 GLY 92 HA2 -0.04 0.02 0.15 -0.51 4.01 3.63 2p1dA1 GLY 92 HA3 0.03 0.01 0.08 -0.51 4.01 3.63 2p1dA1 GLY 93 H -0.09 0.23 -0.79 -0.55 8.43 7.24 2p1dA1 GLY 93 HA2 -0.04 0.15 0.68 -0.51 4.01 4.29 2p1dA1 GLY 93 HA3 0.10 -0.05 0.16 -0.51 4.01 3.70 2p1dA1 LEU 94 H -0.12 0.32 -0.16 -0.55 8.37 7.85 2p1dA1 LEU 94 HA -0.07 -0.03 0.51 -0.75 4.35 4.01 2p1dA1 LEU 94 HB2 -0.10 0.12 0.06 -0.04 1.64 1.67 2p1dA1 LEU 94 HB3 -0.09 -0.06 -0.02 -0.04 1.64 1.43 2p1dA1 LEU 94 HG -0.38 0.12 0.06 -0.04 1.64 1.40 2p1dA1 LEU 94 HD13 -0.16 -0.03 -0.06 -0.04 0.93 0.64 2p1dA1 LEU 94 HD23 -0.29 -0.02 -0.11 -0.04 0.89 0.44 2p1dA1 LYS 95 H -0.02 0.07 0.15 -0.55 8.42 8.07 2p1dA1 LYS 95 HA 0.01 0.09 0.34 -0.75 4.32 4.01 2p1dA1 LYS 95 HB2 -0.01 -0.01 0.19 -0.04 1.87 2.00 2p1dA1 LYS 95 HB3 -0.02 -0.14 0.20 -0.04 1.79 1.78 2p1dA1 LYS 95 HG2 -0.01 0.02 -0.04 -0.04 1.46 1.39 2p1dA1 LYS 95 HG3 0.01 0.03 0.06 -0.04 1.46 1.51 2p1dA1 LYS 95 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 2p1dA1 LYS 95 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 2p1dA1 LYS 95 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 2p1dA1 LYS 95 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 2p1dA1 ASN 96 H -0.03 0.07 -0.05 -0.55 8.53 7.98 2p1dA1 ASN 96 HA -0.02 0.06 0.02 -0.75 4.76 4.06 2p1dA1 ASN 96 HB2 -0.03 0.11 0.04 -0.04 2.88 2.97 2p1dA1 ASN 96 HB3 -0.02 -0.07 0.17 -0.04 2.79 2.84 2p1dA1 ASN 96 HD21 -0.02 -0.01 0.00 -0.04 7.03 6.95 2p1dA1 ASN 96 HD22 -0.03 0.06 -0.04 -0.04 7.74 7.69 2p1dA1 VAL 97 H -0.04 0.61 -0.80 -0.55 8.24 7.47 2p1dA1 VAL 97 HA -0.03 -0.22 0.75 -0.75 4.13 3.87 2p1dA1 VAL 97 HB -0.05 0.27 -0.01 -0.04 2.12 2.29 2p1dA1 VAL 97 HG13 -0.04 -0.00 -0.36 -0.04 0.97 0.53 2p1dA1 VAL 97 HG23 -0.05 -0.08 -0.32 -0.04 0.95 0.46 2p1dA1 ARG 98 H -0.03 0.24 0.32 -0.55 8.46 8.44 2p1dA1 ARG 98 HA -0.05 0.22 0.87 -0.75 4.34 4.63 2p1dA1 ARG 98 HB2 -0.02 -0.12 0.06 -0.04 1.90 1.78 2p1dA1 ARG 98 HB3 -0.03 -0.03 -0.02 -0.04 1.80 1.68 2p1dA1 ARG 98 HG2 -0.03 0.11 -0.20 -0.04 1.67 1.51 2p1dA1 ARG 98 HG3 -0.02 -0.07 0.03 -0.04 1.67 1.57 2p1dA1 ARG 98 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.11 2p1dA1 ARG 98 HD3 -0.03 0.03 -0.01 -0.04 3.22 3.17 2p1dA1 GLU 99 H -0.02 0.42 0.20 -0.55 8.60 8.65 2p1dA1 GLU 99 HA -0.04 0.33 0.88 -0.75 4.29 4.70 2p1dA1 GLU 99 HB2 -0.03 0.05 -0.13 -0.04 2.09 1.94 2p1dA1 GLU 99 HB3 -0.01 -0.14 0.04 -0.04 1.99 1.85 2p1dA1 GLU 99 HG2 -0.01 0.01 -0.25 -0.04 2.34 2.05 2p1dA1 GLU 99 HG3 -0.02 0.08 0.01 -0.04 2.34 2.37 2p1dA1 VAL 100 H -0.03 0.67 0.30 -0.55 8.24 8.64 2p1dA1 VAL 100 HA -0.00 0.19 1.08 -0.75 4.13 4.64 2p1dA1 VAL 100 HB -0.02 0.05 0.03 -0.04 2.12 2.14 2p1dA1 VAL 100 HG13 -0.00 -0.03 -0.22 -0.04 0.97 0.68 2p1dA1 VAL 100 HG23 -0.01 -0.01 -0.40 -0.04 0.95 0.49 2p1dA1 LYS 101 H 0.01 0.90 0.38 -0.55 8.42 9.15 2p1dA1 LYS 101 HA -0.01 0.27 1.09 -0.75 4.32 4.92 2p1dA1 LYS 101 HB2 0.02 0.00 0.01 -0.04 1.87 1.86 2p1dA1 LYS 101 HB3 0.04 0.01 0.18 -0.04 1.79 1.97 2p1dA1 LYS 101 HG2 0.03 -0.09 -0.21 -0.04 1.46 1.15 2p1dA1 LYS 101 HG3 0.02 0.07 -0.04 -0.04 1.46 1.46 2p1dA1 LYS 101 HD2 0.07 0.00 -0.03 -0.04 1.69 1.69 2p1dA1 LYS 101 HD3 0.06 -0.01 -0.07 -0.04 1.68 1.62 2p1dA1 LYS 101 HE2 0.03 0.01 -0.04 -0.04 2.99 2.94 2p1dA1 LYS 101 HE3 0.03 0.00 -0.04 -0.04 2.99 2.94 2p1dA1 GLY 102 H -0.03 0.77 0.38 -0.55 8.43 9.00 2p1dA1 GLY 102 HA2 -0.05 0.08 1.07 -0.51 4.01 4.60 2p1dA1 GLY 102 HA3 -0.05 -0.09 0.35 -0.51 4.01 3.71 2p1dA1 LEU 103 H -0.09 0.67 0.42 -0.55 8.37 8.82 2p1dA1 LEU 103 HA -0.04 0.38 1.16 -0.75 4.35 5.09 2p1dA1 LEU 103 HB2 -0.11 -0.13 0.06 -0.04 1.64 1.42 2p1dA1 LEU 103 HB3 -0.03 0.07 0.02 -0.04 1.64 1.66 2p1dA1 LEU 103 HG -0.05 -0.03 -0.31 -0.04 1.64 1.20 2p1dA1 LEU 103 HD13 0.03 0.01 -0.12 -0.04 0.93 0.81 2p1dA1 LEU 103 HD23 0.01 0.10 -0.27 -0.04 0.89 0.69 2p1dA1 THR 104 H -0.03 0.77 0.41 -0.55 8.28 8.88 2p1dA1 THR 104 HA -0.08 0.05 0.83 -0.75 4.39 4.45 2p1dA1 THR 104 HB -0.05 -0.06 0.10 -0.04 4.32 4.27 2p1dA1 THR 104 HG23 -0.08 -0.02 -0.16 -0.04 1.22 0.93 2p1dA1 LYS 105 H -0.08 0.06 0.23 -0.55 8.42 8.07 2p1dA1 LYS 105 HA -0.03 0.14 0.44 -0.75 4.32 4.11 2p1dA1 LYS 105 HB2 -0.14 -0.09 0.21 -0.04 1.87 1.81 2p1dA1 LYS 105 HB3 -0.26 0.11 0.12 -0.04 1.79 1.71 2p1dA1 LYS 105 HG2 -0.10 0.11 -0.07 -0.04 1.46 1.36 2p1dA1 LYS 105 HG3 -0.03 -0.01 -0.10 -0.04 1.46 1.28 2p1dA1 LYS 105 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.64 2p1dA1 LYS 105 HD3 -0.01 -0.09 0.04 -0.04 1.68 1.58 2p1dA1 LYS 105 HE2 -0.08 -0.03 0.02 -0.04 2.99 2.85 2p1dA1 LYS 105 HE3 -0.36 -0.05 0.05 -0.04 2.99 2.59 2p1dA1 GLY 106 H -0.06 -0.01 0.04 -0.55 8.43 7.86 2p1dA1 GLY 106 HA2 0.06 0.24 0.02 -0.51 4.01 3.83 2p1dA1 GLY 106 HA3 0.03 -0.04 0.38 -0.51 4.01 3.86 2p1dA1 GLY 107 H 0.05 0.02 0.08 -0.55 8.43 8.04 2p1dA1 GLY 107 HA2 0.05 0.00 0.34 -0.51 4.01 3.89 2p1dA1 GLY 107 HA3 0.07 0.14 0.38 -0.51 4.01 4.09 2p1dA1 PRO 108 HA 0.01 -0.04 0.42 -0.51 4.44 4.33 2p1dA1 PRO 108 HB2 -0.00 0.04 0.01 -0.04 2.28 2.28 2p1dA1 PRO 108 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 2p1dA1 PRO 108 HG2 0.03 0.06 0.08 -0.04 2.03 2.16 2p1dA1 PRO 108 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 2p1dA1 PRO 108 HD2 0.05 0.11 0.20 -0.04 3.68 3.99 2p1dA1 PRO 108 HD3 0.03 0.10 0.18 -0.04 3.65 3.92 2p1dA1 GLY 109 H -0.03 0.08 0.17 -0.55 8.43 8.11 2p1dA1 GLY 109 HA2 -0.12 -0.04 0.32 -0.51 4.01 3.67 2p1dA1 GLY 109 HA3 -0.20 0.09 0.45 -0.51 4.01 3.85 2p1dA1 HIS 110 H 0.02 0.39 -0.14 -0.55 8.41 8.14 2p1dA1 HIS 110 HA 0.01 0.02 0.63 -0.75 4.63 4.54 2p1dA1 HIS 110 HB2 0.01 0.44 -0.36 -0.04 3.26 3.31 2p1dA1 HIS 110 HB3 0.01 -0.22 -0.01 -0.04 3.20 2.93 2p1dA1 HIS 110 HD2 0.01 0.14 -0.18 -0.04 6.97 6.90 2p1dA1 HIS 110 HE1 0.02 -0.08 0.04 -0.04 7.75 7.68 2p1dA1 GLU 111 H 0.12 0.08 0.09 -0.55 8.60 8.34 2p1dA1 GLU 111 HA 0.05 0.08 0.43 -0.75 4.29 4.09 2p1dA1 GLU 111 HB2 0.04 -0.07 0.11 -0.04 2.09 2.13 2p1dA1 GLU 111 HB3 0.03 -0.03 -0.15 -0.04 1.99 1.80 2p1dA1 GLU 111 HG2 0.04 0.02 0.04 -0.04 2.34 2.40 2p1dA1 GLU 111 HG3 0.03 -0.06 0.03 -0.04 2.34 2.29 2p1dA1 GLU 112 H 0.04 0.18 0.15 -0.55 8.60 8.43 2p1dA1 GLU 112 HA 0.03 0.12 0.81 -0.75 4.29 4.49 2p1dA1 GLU 112 HB2 0.03 -0.00 0.07 -0.04 2.09 2.16 2p1dA1 GLU 112 HB3 0.03 0.10 -0.00 -0.04 1.99 2.08 2p1dA1 GLU 112 HG2 0.05 0.07 -0.27 -0.04 2.34 2.15 2p1dA1 GLU 112 HG3 0.04 0.04 -0.03 -0.04 2.34 2.34 2p1dA1 PRO 113 HA 0.07 -0.01 0.46 -0.51 4.44 4.44 2p1dA1 PRO 113 HB2 0.05 0.07 -0.17 -0.04 2.28 2.19 2p1dA1 PRO 113 HB3 0.02 -0.02 -0.15 -0.04 2.02 1.82 2p1dA1 PRO 113 HG2 0.03 0.04 -0.01 -0.04 2.03 2.05 2p1dA1 PRO 113 HG3 0.01 -0.05 -0.21 -0.04 2.03 1.74 2p1dA1 PRO 113 HD2 0.02 -0.01 0.16 -0.04 3.68 3.81 2p1dA1 PRO 113 HD3 0.01 0.19 -0.02 -0.04 3.65 3.79 2p1dA1 ILE 114 H 0.15 0.54 0.33 -0.55 8.25 8.72 2p1dA1 ILE 114 HA 0.07 0.19 0.83 -0.75 4.18 4.52 2p1dA1 ILE 114 HB 0.11 -0.11 0.13 -0.04 1.89 1.98 2p1dA1 ILE 114 HG12 0.04 0.06 -0.01 -0.04 1.49 1.55 2p1dA1 ILE 114 HG13 0.07 -0.03 0.08 -0.04 1.21 1.29 2p1dA1 ILE 114 HG23 0.02 0.03 -0.16 -0.04 0.93 0.78 2p1dA1 ILE 114 HD13 0.04 -0.03 0.03 -0.04 0.88 0.88 2p1dA1 PRO 115 HA 0.18 0.04 0.53 -0.51 4.44 4.68 2p1dA1 PRO 115 HB2 -0.03 0.02 0.01 -0.04 2.28 2.24 2p1dA1 PRO 115 HB3 0.05 0.02 0.09 -0.04 2.02 2.14 2p1dA1 PRO 115 HG2 -0.01 0.03 0.14 -0.04 2.03 2.14 2p1dA1 PRO 115 HG3 0.01 0.02 0.09 -0.04 2.03 2.10 2p1dA1 PRO 115 HD2 0.03 0.06 0.26 -0.04 3.68 3.99 2p1dA1 PRO 115 HD3 0.05 0.20 0.16 -0.04 3.65 4.02 2p1dA1 MET 116 H 0.07 0.22 0.27 -0.55 8.47 8.48 2p1dA1 MET 116 HA -0.24 0.18 0.89 -0.75 4.52 4.60 2p1dA1 MET 116 HB2 -1.30 -0.02 0.04 -0.04 2.15 0.84 2p1dA1 MET 116 HB3 -0.44 -0.03 0.13 -0.04 2.03 1.64 2p1dA1 MET 116 HG2 -0.24 0.15 -0.58 -0.04 2.63 1.92 2p1dA1 MET 116 HG3 -0.48 -0.14 -0.13 -0.04 2.56 1.77 2p1dA1 MET 116 HE3 -0.02 -0.05 -0.32 -0.04 2.10 1.67 2p1dA1 SER 117 H -0.32 0.63 0.25 -0.55 8.46 8.47 2p1dA1 SER 117 HA -1.39 0.20 0.87 -0.75 4.49 3.42 2p1dA1 SER 117 HB2 -0.74 -0.09 0.15 -0.04 3.95 3.23 2p1dA1 SER 117 HB3 -0.75 0.04 -0.07 -0.04 3.93 3.12 2p1dA1 THR 118 H -0.18 0.05 -0.05 -0.55 8.28 7.55 2p1dA1 THR 118 HA -0.02 -0.03 0.37 -0.75 4.39 3.96 2p1dA1 THR 118 HB 0.08 0.21 -0.07 -0.04 4.32 4.50 2p1dA1 THR 118 HG23 -0.10 -0.00 -0.13 -0.04 1.22 0.95 2p1dA1 TYR 119 H 0.21 0.25 -0.08 -0.55 8.29 8.12 2p1dA1 TYR 119 HA 0.15 0.28 0.15 -0.75 4.56 4.39 2p1dA1 TYR 119 HB2 0.04 -0.39 0.31 -0.04 3.06 2.98 2p1dA1 TYR 119 HB3 0.05 0.06 0.07 -0.04 2.98 3.12 2p1dA1 TYR 119 HD2 0.02 0.11 0.00 -0.04 7.15 7.24 2p1dA1 TYR 119 HE2 -0.01 0.07 0.01 -0.04 6.85 6.89 2p1dA1 GLY 120 H -0.40 0.40 0.17 -0.55 8.43 8.05 2p1dA1 GLY 120 HA2 -0.50 -0.12 0.33 -0.51 4.01 3.21 2p1dA1 GLY 120 HA3 -0.35 0.62 0.52 -0.51 4.01 4.29 2p1dA1 TRP 121 H 0.27 0.59 -0.27 -0.55 7.97 8.01 2p1dA1 TRP 121 HA 0.15 0.02 0.23 -0.75 4.62 4.27 2p1dA1 TRP 121 HB2 0.14 0.08 0.04 -0.04 3.23 3.45 2p1dA1 TRP 121 HB3 0.05 0.12 -0.14 -0.04 3.23 3.21 2p1dA1 TRP 121 HD1 -0.01 0.38 -0.41 -0.04 7.22 7.13 2p1dA1 TRP 121 HE1 -0.01 -0.18 -0.16 -0.04 10.20 9.81 2p1dA1 TRP 121 HE3 0.06 0.06 -0.24 -0.04 7.59 7.42 2p1dA1 TRP 121 HZ2 0.00 -0.05 -0.00 -0.04 7.44 7.34 2p1dA1 TRP 121 HZ3 0.02 0.01 -0.02 -0.04 7.13 7.10 2p1dA1 TRP 121 HH2 0.01 -0.01 -0.00 -0.04 7.19 7.14 2p1dA1 ASN 122 H -1.28 0.03 -0.33 -0.55 8.53 6.41 2p1dA1 ASN 122 HA -0.74 0.09 0.44 -0.75 4.76 3.80 2p1dA1 ASN 122 HB2 -0.63 0.03 0.15 -0.04 2.88 2.38 2p1dA1 ASN 122 HB3 -1.68 -0.06 0.10 -0.04 2.79 1.11 2p1dA1 ASN 122 HD21 -0.41 0.04 0.03 -0.04 7.03 6.65 2p1dA1 ASN 122 HD22 -0.49 -0.00 -0.25 -0.04 7.74 6.95 2p1dA1 LEU 123 H -0.20 0.67 -0.44 -0.55 8.37 7.85 2p1dA1 LEU 123 HA -0.13 0.12 0.85 -0.75 4.35 4.44 2p1dA1 LEU 123 HB2 -0.11 0.09 0.01 -0.04 1.64 1.59 2p1dA1 LEU 123 HB3 -0.10 0.07 0.14 -0.04 1.64 1.71 2p1dA1 LEU 123 HG -0.25 -0.08 0.04 -0.04 1.64 1.31 2p1dA1 LEU 123 HD13 -0.14 0.04 -0.04 -0.04 0.93 0.75 2p1dA1 LEU 123 HD23 -0.17 0.01 -0.11 -0.04 0.89 0.57 2p1dA1 VAL 124 H -0.00 0.55 -0.14 -0.55 8.24 8.09 2p1dA1 VAL 124 HA -0.03 0.27 1.14 -0.75 4.13 4.76 2p1dA1 VAL 124 HB 0.08 0.06 0.11 -0.04 2.12 2.34 2p1dA1 VAL 124 HG13 -0.23 -0.06 -0.28 -0.04 0.97 0.36 2p1dA1 VAL 124 HG23 0.05 0.02 -0.21 -0.04 0.95 0.76 2p1dA1 ARG 125 H -0.02 0.72 0.40 -0.55 8.46 9.01 2p1dA1 ARG 125 HA 0.03 0.14 0.87 -0.75 4.34 4.62 2p1dA1 ARG 125 HB2 0.00 0.00 0.26 -0.04 1.90 2.13 2p1dA1 ARG 125 HB3 0.01 -0.03 -0.01 -0.04 1.80 1.73 2p1dA1 ARG 125 HG2 0.02 0.01 -0.02 -0.04 1.67 1.64 2p1dA1 ARG 125 HG3 0.00 0.05 -0.16 -0.04 1.67 1.52 2p1dA1 ARG 125 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.14 2p1dA1 ARG 125 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.14 2p1dA1 LEU 126 H 0.01 0.27 0.14 -0.55 8.37 8.25 2p1dA1 LEU 126 HA -0.03 0.23 1.02 -0.75 4.35 4.81 2p1dA1 LEU 126 HB2 -0.02 0.05 0.00 -0.04 1.64 1.63 2p1dA1 LEU 126 HB3 -0.01 -0.00 -0.14 -0.04 1.64 1.45 2p1dA1 LEU 126 HG -0.08 -0.06 -0.19 -0.04 1.64 1.27 2p1dA1 LEU 126 HD13 -0.19 -0.01 -0.23 -0.04 0.93 0.46 2p1dA1 LEU 126 HD23 -0.22 -0.01 -0.12 -0.04 0.89 0.50 2p1dA1 GLN 127 H -0.01 0.49 0.28 -0.55 8.47 8.69 2p1dA1 GLN 127 HA 0.01 0.11 0.85 -0.75 4.36 4.58 2p1dA1 GLN 127 HB2 0.02 0.11 0.03 -0.04 2.15 2.26 2p1dA1 GLN 127 HB3 0.02 0.05 -0.08 -0.04 2.02 1.97 2p1dA1 GLN 127 HG2 0.01 0.04 -0.01 -0.04 2.40 2.40 2p1dA1 GLN 127 HG3 0.01 -0.07 0.07 -0.04 2.39 2.36 2p1dA1 GLN 127 HE21 0.03 0.01 -0.08 -0.04 6.97 6.89 2p1dA1 GLN 127 HE22 0.02 0.00 -0.13 -0.04 7.69 7.54 2p1dA1 SER 128 H 0.01 0.13 0.13 -0.55 8.46 8.19 2p1dA1 SER 128 HA -0.00 0.23 0.79 -0.75 4.49 4.75 2p1dA1 SER 128 HB2 0.01 -0.01 -0.02 -0.04 3.95 3.89 2p1dA1 SER 128 HB3 0.01 -0.03 0.01 -0.04 3.93 3.88 2p1dA1 GLY 129 H 0.01 0.75 0.24 -0.55 8.43 8.88 2p1dA1 GLY 129 HA2 0.02 0.05 0.39 -0.51 4.01 3.95 2p1dA1 GLY 129 HA3 0.02 0.01 0.49 -0.51 4.01 4.02 2p1dA1 VAL 130 H 0.00 0.51 -0.16 -0.55 8.24 8.05 2p1dA1 VAL 130 HA 0.04 0.19 0.83 -0.75 4.13 4.43 2p1dA1 VAL 130 HB 0.00 -0.08 -0.03 -0.04 2.12 1.97 2p1dA1 VAL 130 HG13 0.04 -0.03 -0.32 -0.04 0.97 0.62 2p1dA1 VAL 130 HG23 0.03 0.08 -0.24 -0.04 0.95 0.77 2p1dA1 ASP 131 H 0.08 0.28 0.02 -0.55 8.40 8.24 2p1dA1 ASP 131 HA 0.08 0.10 0.79 -0.75 4.63 4.85 2p1dA1 ASP 131 HB2 0.11 0.07 -0.01 -0.04 2.71 2.84 2p1dA1 ASP 131 HB3 0.19 0.04 0.15 -0.04 2.70 3.05 2p1dA1 VAL 132 H -0.02 0.17 -0.05 -0.55 8.24 7.79 2p1dA1 VAL 132 HA 0.04 0.11 0.25 -0.75 4.13 3.78 2p1dA1 VAL 132 HB -0.29 0.13 -0.03 -0.04 2.12 1.89 2p1dA1 VAL 132 HG13 -0.16 -0.01 -0.07 -0.04 0.97 0.68 2p1dA1 VAL 132 HG23 -0.47 0.00 -0.10 -0.04 0.95 0.34 2p1dA1 PHE 133 H 0.14 -0.02 -0.32 -0.55 8.34 7.59 2p1dA1 PHE 133 HA -0.11 0.13 0.28 -0.75 4.62 4.16 2p1dA1 PHE 133 HB2 -0.01 -0.07 -0.04 -0.04 3.15 3.00 2p1dA1 PHE 133 HB3 -0.55 0.06 0.04 -0.04 3.06 2.57 2p1dA1 PHE 133 HD2 -0.06 0.02 -0.00 -0.04 7.28 7.20 2p1dA1 PHE 133 HE2 -0.04 0.00 -0.26 -0.04 7.38 7.04 2p1dA1 PHE 133 HZ -0.04 -0.00 -0.09 -0.04 7.32 7.15 2p1dA1 PHE 134 H 0.26 0.15 -0.54 -0.55 8.34 7.66 2p1dA1 PHE 134 HA 0.12 0.25 1.00 -0.75 4.62 5.23 2p1dA1 PHE 134 HB2 0.08 -0.04 0.00 -0.04 3.15 3.16 2p1dA1 PHE 134 HB3 0.06 -0.01 -0.02 -0.04 3.06 3.06 2p1dA1 PHE 134 HD2 0.09 -0.04 -0.10 -0.04 7.28 7.20 2p1dA1 PHE 134 HE2 0.01 -0.04 -0.06 -0.04 7.38 7.25 2p1dA1 PHE 134 HZ -0.02 -0.04 -0.05 -0.04 7.32 7.17 2p1dA1 ILE 135 H 0.21 0.06 0.07 -0.55 8.25 8.04 2p1dA1 ILE 135 HA 0.12 0.01 0.37 -0.75 4.18 3.93 2p1dA1 ILE 135 HB 0.13 0.06 0.07 -0.04 1.89 2.11 2p1dA1 ILE 135 HG12 0.22 -0.03 -0.00 -0.04 1.49 1.64 2p1dA1 ILE 135 HG13 0.34 0.19 -0.44 -0.04 1.21 1.26 2p1dA1 ILE 135 HG23 0.12 -0.00 -0.01 -0.04 0.93 1.00 2p1dA1 ILE 135 HD13 0.21 -0.04 -0.13 -0.04 0.88 0.88 2p1dA1 PRO 136 HA -0.06 0.19 0.60 -0.51 4.44 4.66 2p1dA1 PRO 136 HB2 -0.10 0.10 0.02 -0.04 2.28 2.26 2p1dA1 PRO 136 HB3 -0.03 -0.02 0.09 -0.04 2.02 2.02 2p1dA1 PRO 136 HG2 -0.04 0.02 0.00 -0.04 2.03 1.98 2p1dA1 PRO 136 HG3 -0.01 -0.02 0.05 -0.04 2.03 2.00 2p1dA1 PRO 136 HD2 0.06 0.00 0.19 -0.04 3.68 3.88 2p1dA1 PRO 136 HD3 0.05 0.10 0.17 -0.04 3.65 3.92 2p1dA1 PRO 137 HA -2.24 -0.04 0.44 -0.51 4.44 2.09 2p1dA1 PRO 137 HB2 -0.55 -0.04 0.08 -0.04 2.28 1.73 2p1dA1 PRO 137 HB3 -1.27 0.15 0.01 -0.04 2.02 0.88 2p1dA1 PRO 137 HG2 -0.33 0.03 0.07 -0.04 2.03 1.76 2p1dA1 PRO 137 HG3 -0.59 0.04 -0.04 -0.04 2.03 1.40 2p1dA1 PRO 137 HD2 -0.23 0.03 0.20 -0.04 3.68 3.64 2p1dA1 PRO 137 HD3 -0.16 0.20 0.19 -0.04 3.65 3.84 2p1dA1 GLU 138 H -1.79 0.06 0.13 -0.55 8.60 6.46 2p1dA1 GLU 138 HA -0.20 0.12 0.68 -0.75 4.29 4.13 2p1dA1 GLU 138 HB2 0.23 -0.03 0.05 -0.04 2.09 2.30 2p1dA1 GLU 138 HB3 0.08 0.09 0.08 -0.04 1.99 2.20 2p1dA1 GLU 138 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.31 2p1dA1 GLU 138 HG3 0.06 0.06 -0.05 -0.04 2.34 2.36 2p1dA1 ARG 139 H -0.03 0.09 0.15 -0.55 8.46 8.12 2p1dA1 ARG 139 HA -0.03 0.20 0.70 -0.75 4.34 4.46 2p1dA1 ARG 139 HB2 0.00 -0.04 -0.00 -0.04 1.90 1.82 2p1dA1 ARG 139 HB3 -0.01 0.00 0.06 -0.04 1.80 1.82 2p1dA1 ARG 139 HG2 -0.02 -0.01 0.01 -0.04 1.67 1.60 2p1dA1 ARG 139 HG3 -0.06 0.08 -0.07 -0.04 1.67 1.58 2p1dA1 ARG 139 HD2 -0.03 -0.11 0.16 -0.04 3.22 3.20 2p1dA1 ARG 139 HD3 -0.01 -0.01 0.05 -0.04 3.22 3.21 2p1dA1 CYS 140 H 0.05 0.27 0.17 -0.55 8.50 8.44 2p1dA1 CYS 140 HA 0.06 -0.00 0.58 -0.75 4.58 4.47 2p1dA1 CYS 140 HB2 0.10 0.11 0.07 -0.04 2.97 3.21 2p1dA1 CYS 140 HB3 0.18 0.06 -0.29 -0.04 2.97 2.88 2p1dA1 ASP 141 H 0.03 0.36 0.38 -0.55 8.40 8.63 2p1dA1 ASP 141 HA 0.03 0.07 0.71 -0.75 4.63 4.69 2p1dA1 ASP 141 HB2 0.01 0.35 0.29 -0.04 2.71 3.32 2p1dA1 ASP 141 HB3 0.01 -0.01 0.14 -0.04 2.70 2.80 2p1dA1 THR 142 H 0.03 0.42 0.29 -0.55 8.28 8.47 2p1dA1 THR 142 HA 0.03 0.33 1.02 -0.75 4.39 5.02 2p1dA1 THR 142 HB -0.01 -0.01 -0.08 -0.04 4.32 4.19 2p1dA1 THR 142 HG23 -0.01 0.03 -0.00 -0.04 1.22 1.19 2p1dA1 LEU 143 H 0.06 0.91 0.29 -0.55 8.37 9.09 2p1dA1 LEU 143 HA 0.02 0.15 1.07 -0.75 4.35 4.84 2p1dA1 LEU 143 HB2 0.07 0.08 -0.13 -0.04 1.64 1.62 2p1dA1 LEU 143 HB3 0.01 0.02 0.06 -0.04 1.64 1.69 2p1dA1 LEU 143 HG -0.08 -0.03 -0.39 -0.04 1.64 1.10 2p1dA1 LEU 143 HD13 -0.14 0.01 -0.00 -0.04 0.93 0.76 2p1dA1 LEU 143 HD23 -0.07 -0.01 -0.13 -0.04 0.89 0.64 2p1dA1 LEU 144 H 0.03 0.59 0.28 -0.55 8.37 8.72 2p1dA1 LEU 144 HA 0.18 0.20 0.93 -0.75 4.35 4.91 2p1dA1 LEU 144 HB2 0.26 -0.10 -0.00 -0.04 1.64 1.76 2p1dA1 LEU 144 HB3 0.64 -0.03 -0.01 -0.04 1.64 2.20 2p1dA1 LEU 144 HG 0.08 0.01 -0.27 -0.04 1.64 1.41 2p1dA1 LEU 144 HD13 0.16 -0.02 -0.22 -0.04 0.93 0.81 2p1dA1 LEU 144 HD23 -0.05 0.01 -0.22 -0.04 0.89 0.59 2p1dA1 CYS 145 H 0.41 0.65 0.33 -0.55 8.50 9.34 2p1dA1 CYS 145 HA -0.10 0.16 0.72 -0.75 4.58 4.60 2p1dA1 CYS 145 HB2 -0.13 0.12 -0.17 -0.04 2.97 2.74 2p1dA1 CYS 145 HB3 0.00 -0.01 0.12 -0.04 2.97 3.04 2p1dA1 ASP 146 H -0.29 0.43 0.10 -0.55 8.40 8.10 2p1dA1 ASP 146 HA -0.06 0.12 0.86 -0.75 4.63 4.80 2p1dA1 ASP 146 HB2 -1.88 -0.04 -0.15 -0.04 2.71 0.61 2p1dA1 ASP 146 HB3 -0.72 0.06 0.08 -0.04 2.70 2.08 2p1dA1 ILE 147 H -0.11 0.18 -0.06 -0.55 8.25 7.71 2p1dA1 ILE 147 HA -0.08 0.09 0.81 -0.75 4.18 4.24 2p1dA1 ILE 147 HB -0.13 0.06 0.10 -0.04 1.89 1.88 2p1dA1 ILE 147 HG12 -0.13 -0.05 0.04 -0.04 1.49 1.31 2p1dA1 ILE 147 HG13 -0.19 0.12 0.01 -0.04 1.21 1.10 2p1dA1 ILE 147 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.75 2p1dA1 ILE 147 HD13 -0.28 -0.02 -0.13 -0.04 0.88 0.41 2p1dA1 GLY 148 H 0.00 0.10 0.04 -0.55 8.43 8.03 2p1dA1 GLY 148 HA2 0.04 0.01 0.33 -0.51 4.01 3.88 2p1dA1 GLY 148 HA3 0.01 0.10 0.47 -0.51 4.01 4.08 2p1dA1 GLU 149 H 0.05 0.14 0.11 -0.55 8.60 8.35 2p1dA1 GLU 149 HA 0.05 0.10 0.66 -0.75 4.29 4.35 2p1dA1 GLU 149 HB2 0.05 -0.05 0.11 -0.04 2.09 2.17 2p1dA1 GLU 149 HB3 0.04 -0.00 0.06 -0.04 1.99 2.05 2p1dA1 GLU 149 HG2 0.05 0.13 -0.05 -0.04 2.34 2.43 2p1dA1 GLU 149 HG3 0.06 -0.01 0.05 -0.04 2.34 2.39 2p1dA1 SER 150 H 0.06 0.14 0.17 -0.55 8.46 8.29 2p1dA1 SER 150 HA 0.07 0.03 0.53 -0.75 4.49 4.37 2p1dA1 SER 150 HB2 0.11 0.07 -0.05 -0.04 3.95 4.05 2p1dA1 SER 150 HB3 0.11 0.02 0.05 -0.04 3.93 4.06 2p1dA1 SER 151 H 0.06 0.17 0.16 -0.55 8.46 8.31 2p1dA1 SER 151 HA 0.02 0.27 0.89 -0.75 4.49 4.92 2p1dA1 SER 151 HB2 0.02 0.09 -0.07 -0.04 3.95 3.95 2p1dA1 SER 151 HB3 0.02 -0.05 0.11 -0.04 3.93 3.97 2p1dA1 PRO 152 HA -0.00 0.13 0.38 -0.51 4.44 4.44 2p1dA1 PRO 152 HB2 -0.02 -0.02 0.02 -0.04 2.28 2.23 2p1dA1 PRO 152 HB3 -0.04 0.09 0.13 -0.04 2.02 2.16 2p1dA1 PRO 152 HG2 -0.03 0.05 0.08 -0.04 2.03 2.09 2p1dA1 PRO 152 HG3 -0.04 0.09 0.06 -0.04 2.03 2.09 2p1dA1 PRO 152 HD2 -0.00 0.07 0.21 -0.04 3.68 3.92 2p1dA1 PRO 152 HD3 0.00 0.22 0.19 -0.04 3.65 4.02 2p1dA1 ASN 153 H 0.01 -0.02 -0.71 -0.55 8.53 7.26 2p1dA1 ASN 153 HA 0.02 0.27 0.78 -0.75 4.76 5.07 2p1dA1 ASN 153 HB2 0.00 0.11 0.02 -0.04 2.88 2.97 2p1dA1 ASN 153 HB3 0.01 -0.06 0.15 -0.04 2.79 2.84 2p1dA1 ASN 153 HD21 -0.00 0.03 -0.00 -0.04 7.03 7.01 2p1dA1 ASN 153 HD22 -0.00 0.08 0.00 -0.04 7.74 7.78 2p1dA1 PRO 154 HA 0.06 0.08 0.42 -0.51 4.44 4.49 2p1dA1 PRO 154 HB2 0.08 -0.04 -0.01 -0.04 2.28 2.26 2p1dA1 PRO 154 HB3 0.21 0.10 0.11 -0.04 2.02 2.40 2p1dA1 PRO 154 HG2 0.05 -0.07 0.11 -0.04 2.03 2.07 2p1dA1 PRO 154 HG3 0.09 0.12 0.09 -0.04 2.03 2.29 2p1dA1 PRO 154 HD2 0.03 0.10 0.34 -0.04 3.68 4.11 2p1dA1 PRO 154 HD3 0.06 0.38 0.21 -0.04 3.65 4.26 2p1dA1 THR 155 H 0.01 0.17 -0.22 -0.55 8.28 7.70 2p1dA1 THR 155 HA -0.03 0.05 0.52 -0.75 4.39 4.18 2p1dA1 THR 155 HB -0.01 0.05 0.02 -0.04 4.32 4.34 2p1dA1 THR 155 HG23 -0.00 0.01 0.01 -0.04 1.22 1.20 2p1dA1 VAL 156 H -0.00 0.18 -0.24 -0.55 8.24 7.63 2p1dA1 VAL 156 HA -0.01 0.08 0.43 -0.75 4.13 3.87 2p1dA1 VAL 156 HB 0.01 0.19 0.20 -0.04 2.12 2.47 2p1dA1 VAL 156 HG13 0.00 0.01 -0.11 -0.04 0.97 0.83 2p1dA1 VAL 156 HG23 -0.00 -0.01 0.04 -0.04 0.95 0.94 2p1dA1 GLU 157 H 0.00 0.44 -0.06 -0.55 8.60 8.43 2p1dA1 GLU 157 HA 0.00 0.10 0.38 -0.75 4.29 4.02 2p1dA1 GLU 157 HB2 -0.02 0.08 0.14 -0.04 2.09 2.24 2p1dA1 GLU 157 HB3 0.00 -0.05 -0.03 -0.04 1.99 1.87 2p1dA1 GLU 157 HG2 0.05 -0.05 0.14 -0.04 2.34 2.43 2p1dA1 GLU 157 HG3 0.04 0.20 0.07 -0.04 2.34 2.61 2p1dA1 ALA 158 H -0.07 0.50 -0.14 -0.55 8.40 8.15 2p1dA1 ALA 158 HA -0.10 0.04 0.41 -0.75 4.34 3.94 2p1dA1 ALA 158 HB3 -0.09 0.01 0.12 -0.04 1.41 1.41 2p1dA1 GLY 159 H -0.03 0.48 -0.28 -0.55 8.43 8.05 2p1dA1 GLY 159 HA2 -0.03 0.00 0.47 -0.51 4.01 3.94 2p1dA1 GLY 159 HA3 -0.03 0.09 0.34 -0.51 4.01 3.90 2p1dA1 ARG 160 H -0.02 0.54 -0.04 -0.55 8.46 8.39 2p1dA1 ARG 160 HA -0.02 0.02 0.48 -0.75 4.34 4.07 2p1dA1 ARG 160 HB2 0.01 0.12 0.20 -0.04 1.90 2.18 2p1dA1 ARG 160 HB3 0.03 -0.12 0.07 -0.04 1.80 1.73 2p1dA1 ARG 160 HG2 -0.02 -0.04 0.04 -0.04 1.67 1.61 2p1dA1 ARG 160 HG3 -0.01 0.19 0.05 -0.04 1.67 1.86 2p1dA1 ARG 160 HD2 0.02 0.06 -0.04 -0.04 3.22 3.21 2p1dA1 ARG 160 HD3 0.02 -0.16 0.06 -0.04 3.22 3.11 2p1dA1 THR 161 H -0.02 0.63 -0.09 -0.55 8.28 8.25 2p1dA1 THR 161 HA 0.01 0.05 0.48 -0.75 4.39 4.18 2p1dA1 THR 161 HB -0.05 0.12 0.16 -0.04 4.32 4.51 2p1dA1 THR 161 HG23 -0.04 0.02 -0.10 -0.04 1.22 1.05 2p1dA1 LEU 162 H -0.02 0.57 -0.08 -0.55 8.37 8.29 2p1dA1 LEU 162 HA -0.02 0.01 0.47 -0.75 4.35 4.06 2p1dA1 LEU 162 HB2 -0.02 0.11 0.18 -0.04 1.64 1.87 2p1dA1 LEU 162 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.60 2p1dA1 LEU 162 HG -0.04 0.19 0.08 -0.04 1.64 1.83 2p1dA1 LEU 162 HD13 -0.03 -0.04 -0.06 -0.04 0.93 0.76 2p1dA1 LEU 162 HD23 -0.04 0.00 -0.03 -0.04 0.89 0.78 2p1dA1 ARG 163 H 0.01 0.49 -0.18 -0.55 8.46 8.23 2p1dA1 ARG 163 HA 0.05 0.03 0.38 -0.75 4.34 4.04 2p1dA1 ARG 163 HB2 0.01 0.13 0.17 -0.04 1.90 2.16 2p1dA1 ARG 163 HB3 -0.07 -0.04 0.01 -0.04 1.80 1.66 2p1dA1 ARG 163 HG2 -0.10 -0.02 0.05 -0.04 1.67 1.56 2p1dA1 ARG 163 HG3 -0.08 0.19 0.10 -0.04 1.67 1.84 2p1dA1 ARG 163 HD2 -0.18 -0.03 -0.01 -0.04 3.22 2.95 2p1dA1 ARG 163 HD3 -0.29 -0.04 0.01 -0.04 3.22 2.86 2p1dA1 VAL 164 H 0.12 0.36 -0.32 -0.55 8.24 7.84 2p1dA1 VAL 164 HA 0.08 -0.00 0.45 -0.75 4.13 3.91 2p1dA1 VAL 164 HB 0.05 0.10 0.21 -0.04 2.12 2.44 2p1dA1 VAL 164 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.85 2p1dA1 VAL 164 HG23 0.11 0.06 0.02 -0.04 0.95 1.10 2p1dA1 LEU 165 H 0.04 0.51 -0.05 -0.55 8.37 8.32 2p1dA1 LEU 165 HA 0.07 0.05 0.37 -0.75 4.35 4.07 2p1dA1 LEU 165 HB2 -0.01 0.04 0.19 -0.04 1.64 1.82 2p1dA1 LEU 165 HB3 -0.02 -0.01 -0.04 -0.04 1.64 1.53 2p1dA1 LEU 165 HG -0.02 0.12 0.03 -0.04 1.64 1.73 2p1dA1 LEU 165 HD13 -0.12 -0.03 -0.07 -0.04 0.93 0.67 2p1dA1 LEU 165 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.78 2p1dA1 ASN 166 H 0.04 0.52 -0.05 -0.55 8.53 8.50 2p1dA1 ASN 166 HA 0.04 0.02 0.39 -0.75 4.76 4.46 2p1dA1 ASN 166 HB2 0.05 0.09 0.11 -0.04 2.88 3.09 2p1dA1 ASN 166 HB3 0.03 0.00 0.02 -0.04 2.79 2.80 2p1dA1 ASN 166 HD21 -0.00 -0.12 0.01 -0.04 7.03 6.88 2p1dA1 ASN 166 HD22 0.02 0.35 0.01 -0.04 7.74 8.08 2p1dA1 LEU 167 H 0.08 0.37 -0.39 -0.55 8.37 7.88 2p1dA1 LEU 167 HA 0.09 0.04 0.34 -0.75 4.35 4.07 2p1dA1 LEU 167 HB2 0.02 0.22 0.20 -0.04 1.64 2.03 2p1dA1 LEU 167 HB3 -0.12 0.09 0.18 -0.04 1.64 1.75 2p1dA1 LEU 167 HG -0.24 0.01 -0.08 -0.04 1.64 1.29 2p1dA1 LEU 167 HD13 -0.89 -0.06 -0.11 -0.04 0.93 -0.17 2p1dA1 LEU 167 HD23 -0.15 0.00 -0.24 -0.04 0.89 0.46 2p1dA1 VAL 168 H -0.00 0.57 -0.03 -0.55 8.24 8.23 2p1dA1 VAL 168 HA -0.00 -0.00 0.34 -0.75 4.13 3.71 2p1dA1 VAL 168 HB -0.08 -0.03 -0.01 -0.04 2.12 1.96 2p1dA1 VAL 168 HG13 -0.10 0.02 -0.00 -0.04 0.97 0.85 2p1dA1 VAL 168 HG23 0.10 0.04 -0.03 -0.04 0.95 1.02 2p1dA1 GLU 169 H 0.07 0.44 -0.42 -0.55 8.60 8.14 2p1dA1 GLU 169 HA -0.03 0.02 0.36 -0.75 4.29 3.89 2p1dA1 GLU 169 HB2 0.05 0.03 0.10 -0.04 2.09 2.23 2p1dA1 GLU 169 HB3 0.05 0.15 0.12 -0.04 1.99 2.27 2p1dA1 GLU 169 HG2 0.05 0.01 -0.04 -0.04 2.34 2.32 2p1dA1 GLU 169 HG3 0.07 0.00 0.06 -0.04 2.34 2.42 2p1dA1 ASN 170 H 0.14 0.48 -0.34 -0.55 8.53 8.27 2p1dA1 ASN 170 HA -0.01 0.06 0.50 -0.75 4.76 4.57 2p1dA1 ASN 170 HB2 0.11 0.13 0.06 -0.04 2.88 3.15 2p1dA1 ASN 170 HB3 -0.11 -0.08 0.13 -0.04 2.79 2.69 2p1dA1 ASN 170 HD21 0.03 -0.11 -0.02 -0.04 7.03 6.89 2p1dA1 ASN 170 HD22 0.05 0.02 0.02 -0.04 7.74 7.79 2p1dA1 TRP 171 H 0.27 0.48 -0.38 -0.55 7.97 7.79 2p1dA1 TRP 171 HA -0.05 0.17 0.77 -0.75 4.62 4.76 2p1dA1 TRP 171 HB2 -0.08 0.06 0.04 -0.04 3.23 3.20 2p1dA1 TRP 171 HB3 -0.06 -0.08 0.05 -0.04 3.23 3.10 2p1dA1 TRP 171 HD1 -0.07 0.36 -0.05 -0.04 7.22 7.42 2p1dA1 TRP 171 HE1 -0.08 0.08 -0.15 -0.04 10.20 10.02 2p1dA1 TRP 171 HE3 -0.03 0.06 -0.07 -0.04 7.59 7.51 2p1dA1 TRP 171 HZ2 -0.04 0.11 -0.24 -0.04 7.44 7.22 2p1dA1 TRP 171 HZ3 -0.02 0.01 -0.06 -0.04 7.13 7.01 2p1dA1 TRP 171 HH2 -0.02 0.02 -0.08 -0.04 7.19 7.07 2p1dA1 LEU 172 H 0.00 0.30 -0.19 -0.55 8.37 7.93 2p1dA1 LEU 172 HA -0.04 0.01 0.63 -0.75 4.35 4.21 2p1dA1 LEU 172 HB2 -0.40 0.06 0.18 -0.04 1.64 1.44 2p1dA1 LEU 172 HB3 -0.48 0.10 0.02 -0.04 1.64 1.24 2p1dA1 LEU 172 HG -0.25 0.17 -0.08 -0.04 1.64 1.44 2p1dA1 LEU 172 HD13 -0.90 -0.02 -0.09 -0.04 0.93 -0.12 2p1dA1 LEU 172 HD23 -0.27 -0.01 -0.15 -0.04 0.89 0.42 2p1dA1 SER 173 H 0.03 0.16 0.13 -0.55 8.46 8.23 2p1dA1 SER 173 HA 0.06 0.18 0.73 -0.75 4.49 4.70 2p1dA1 SER 173 HB2 0.04 -0.40 0.21 -0.04 3.95 3.76 2p1dA1 SER 173 HB3 0.02 0.05 0.11 -0.04 3.93 4.07 2p1dA1 ASN 174 H 0.06 0.05 0.12 -0.55 8.53 8.20 2p1dA1 ASN 174 HA 0.11 0.14 0.04 -0.75 4.76 4.30 2p1dA1 ASN 174 HB2 0.04 -0.09 0.18 -0.04 2.88 2.97 2p1dA1 ASN 174 HB3 0.04 0.04 0.01 -0.04 2.79 2.84 2p1dA1 ASN 174 HD21 0.02 -0.01 0.03 -0.04 7.03 7.03 2p1dA1 ASN 174 HD22 0.02 0.04 0.03 -0.04 7.74 7.79 2p1dA1 ASN 175 H 0.06 0.02 0.01 -0.55 8.53 8.07 2p1dA1 ASN 175 HA 0.08 0.31 0.92 -0.75 4.76 5.31 2p1dA1 ASN 175 HB2 0.03 -0.06 0.17 -0.04 2.88 2.98 2p1dA1 ASN 175 HB3 0.02 0.01 0.17 -0.04 2.79 2.95 2p1dA1 ASN 175 HD21 0.03 -0.03 -0.04 -0.04 7.03 6.95 2p1dA1 ASN 175 HD22 0.03 0.03 0.02 -0.04 7.74 7.78 2p1dA1 THR 176 H 0.12 0.35 -0.26 -0.55 8.28 7.94 2p1dA1 THR 176 HA 0.05 0.24 0.93 -0.75 4.39 4.85 2p1dA1 THR 176 HB 0.07 0.03 -0.15 -0.04 4.32 4.24 2p1dA1 THR 176 HG23 0.05 -0.06 -0.04 -0.04 1.22 1.13 2p1dA1 GLN 177 H 0.01 0.54 0.45 -0.55 8.47 8.93 2p1dA1 GLN 177 HA -0.17 0.05 0.58 -0.75 4.36 4.07 2p1dA1 GLN 177 HB2 -0.03 -0.02 0.17 -0.04 2.15 2.22 2p1dA1 GLN 177 HB3 -0.10 -0.14 -0.12 -0.04 2.02 1.62 2p1dA1 GLN 177 HG2 -0.05 0.08 0.07 -0.04 2.40 2.47 2p1dA1 GLN 177 HG3 -0.06 0.33 0.04 -0.04 2.39 2.66 2p1dA1 GLN 177 HE21 -0.17 -0.02 0.02 -0.04 6.97 6.76 2p1dA1 GLN 177 HE22 -0.14 0.11 -0.07 -0.04 7.69 7.55 2p1dA1 PHE 178 H -0.58 0.12 0.29 -0.55 8.34 7.61 2p1dA1 PHE 178 HA -0.13 0.11 0.69 -0.75 4.62 4.53 2p1dA1 PHE 178 HB2 -0.28 0.02 0.04 -0.04 3.15 2.89 2p1dA1 PHE 178 HB3 -0.22 0.06 -0.23 -0.04 3.06 2.64 2p1dA1 PHE 178 HD2 -0.50 0.17 -0.25 -0.04 7.28 6.66 2p1dA1 PHE 178 HE2 -1.54 0.02 -0.18 -0.04 7.38 5.64 2p1dA1 PHE 178 HZ -0.38 0.56 -0.08 -0.04 7.32 7.37 2p1dA1 CYS 179 H 0.07 0.49 0.18 -0.55 8.50 8.70 2p1dA1 CYS 179 HA -0.10 0.25 0.72 -0.75 4.58 4.69 2p1dA1 CYS 179 HB2 -0.25 -0.01 -0.20 -0.04 2.97 2.47 2p1dA1 CYS 179 HB3 -0.16 -0.12 0.13 -0.04 2.97 2.78 2p1dA1 VAL 180 H 0.20 0.73 0.16 -0.55 8.24 8.78 2p1dA1 VAL 180 HA 0.24 0.25 1.24 -0.75 4.13 5.11 2p1dA1 VAL 180 HB 0.31 0.02 0.10 -0.04 2.12 2.51 2p1dA1 VAL 180 HG13 0.11 0.01 -0.17 -0.04 0.97 0.88 2p1dA1 VAL 180 HG23 0.02 -0.01 -0.19 -0.04 0.95 0.72 2p1dA1 LYS 181 H 0.20 0.66 0.33 -0.55 8.42 9.06 2p1dA1 LYS 181 HA -0.84 0.00 0.36 -0.75 4.32 3.08 2p1dA1 LYS 181 HB2 -0.00 -0.01 0.09 -0.04 1.87 1.91 2p1dA1 LYS 181 HB3 -0.05 -0.04 0.08 -0.04 1.79 1.74 2p1dA1 LYS 181 HG2 -0.15 -0.11 -0.46 -0.04 1.46 0.70 2p1dA1 LYS 181 HG3 -0.45 0.00 -0.20 -0.04 1.46 0.77 2p1dA1 LYS 181 HD2 0.03 -0.01 -0.17 -0.04 1.69 1.50 2p1dA1 LYS 181 HD3 -0.04 -0.01 -0.53 -0.04 1.68 1.06 2p1dA1 LYS 181 HE2 0.00 -0.02 -0.14 -0.04 2.99 2.78 2p1dA1 LYS 181 HE3 0.01 -0.02 -0.13 -0.04 2.99 2.80 2p1dA1 VAL 182 H -0.24 0.63 0.25 -0.55 8.24 8.33 2p1dA1 VAL 182 HA -0.03 0.13 0.84 -0.75 4.13 4.32 2p1dA1 VAL 182 HB 0.00 0.15 0.20 -0.04 2.12 2.43 2p1dA1 VAL 182 HG13 -0.04 -0.04 -0.21 -0.04 0.97 0.63 2p1dA1 VAL 182 HG23 0.08 0.05 -0.08 -0.04 0.95 0.95 2p1dA1 LEU 183 H -0.04 0.28 -0.18 -0.55 8.37 7.89 2p1dA1 LEU 183 HA 0.00 0.01 0.28 -0.75 4.35 3.89 2p1dA1 LEU 183 HB2 0.00 0.08 -0.03 -0.04 1.64 1.65 2p1dA1 LEU 183 HB3 -0.00 -0.05 0.03 -0.04 1.64 1.58 2p1dA1 LEU 183 HG 0.04 -0.06 -0.33 -0.04 1.64 1.25 2p1dA1 LEU 183 HD13 0.08 0.01 -0.17 -0.04 0.93 0.81 2p1dA1 LEU 183 HD23 0.03 0.01 -0.33 -0.04 0.89 0.56 2p1dA1 ASN 184 H -0.04 0.12 -0.25 -0.55 8.53 7.81 2p1dA1 ASN 184 HA -0.03 0.27 0.83 -0.75 4.76 5.07 2p1dA1 ASN 184 HB2 -0.06 0.01 -0.16 -0.04 2.88 2.64 2p1dA1 ASN 184 HB3 -0.17 -0.03 0.00 -0.04 2.79 2.55 2p1dA1 ASN 184 HD21 -0.34 -0.02 0.03 -0.04 7.03 6.66 2p1dA1 ASN 184 HD22 -0.04 0.01 0.02 -0.04 7.74 7.69 2p1dA1 PRO 185 HA -0.10 0.12 0.56 -0.51 4.44 4.51 2p1dA1 PRO 185 HB2 -0.01 0.00 -0.01 -0.04 2.28 2.22 2p1dA1 PRO 185 HB3 -0.02 0.08 -0.04 -0.04 2.02 2.00 2p1dA1 PRO 185 HG2 -0.04 -0.04 -0.07 -0.04 2.03 1.84 2p1dA1 PRO 185 HG3 0.08 0.12 -0.01 -0.04 2.03 2.18 2p1dA1 PRO 185 HD2 -0.01 0.08 0.10 -0.04 3.68 3.82 2p1dA1 PRO 185 HD3 0.02 0.41 -0.26 -0.04 3.65 3.78 2p1dA1 TYR 186 H -0.32 0.09 -0.21 -0.55 8.29 7.30 2p1dA1 TYR 186 HA -0.11 0.25 0.69 -0.75 4.56 4.64 2p1dA1 TYR 186 HB2 -0.09 -0.16 0.02 -0.04 3.06 2.79 2p1dA1 TYR 186 HB3 -0.41 0.14 0.01 -0.04 2.98 2.68 2p1dA1 TYR 186 HD2 -0.38 0.00 -0.16 -0.04 7.15 6.57 2p1dA1 TYR 186 HE2 0.14 0.02 -0.10 -0.04 6.85 6.87 2p1dA1 MET 187 H -0.56 0.12 -0.21 -0.55 8.47 7.27 2p1dA1 MET 187 HA -0.09 0.03 0.41 -0.75 4.52 4.11 2p1dA1 MET 187 HB2 -0.27 0.10 0.11 -0.04 2.15 2.05 2p1dA1 MET 187 HB3 -0.13 -0.08 0.00 -0.04 2.03 1.78 2p1dA1 MET 187 HG2 -0.57 0.00 0.01 -0.04 2.63 2.03 2p1dA1 MET 187 HG3 -0.18 0.14 0.01 -0.04 2.56 2.49 2p1dA1 MET 187 HE3 -0.00 0.04 -0.30 -0.04 2.10 1.79 2p1dA1 SER 188 H -0.01 0.15 0.21 -0.55 8.46 8.27 2p1dA1 SER 188 HA -0.01 0.11 0.36 -0.75 4.49 4.19 2p1dA1 SER 188 HB2 -0.01 0.06 -0.01 -0.04 3.95 3.94 2p1dA1 SER 188 HB3 0.00 0.07 0.14 -0.04 3.93 4.11 2p1dA1 SER 189 H -0.05 0.00 -0.51 -0.55 8.46 7.36 2p1dA1 SER 189 HA -0.03 0.08 0.07 -0.75 4.49 3.85 2p1dA1 SER 189 HB2 -0.04 0.07 0.02 -0.04 3.95 3.96 2p1dA1 SER 189 HB3 -0.03 0.01 0.03 -0.04 3.93 3.90 2p1dA1 VAL 190 H -0.08 0.32 -0.05 -0.55 8.24 7.88 2p1dA1 VAL 190 HA -0.08 0.07 0.56 -0.75 4.13 3.94 2p1dA1 VAL 190 HB -0.12 0.02 0.05 -0.04 2.12 2.02 2p1dA1 VAL 190 HG13 -0.09 0.02 -0.11 -0.04 0.97 0.75 2p1dA1 VAL 190 HG23 -0.09 -0.01 0.09 -0.04 0.95 0.89 2p1dA1 ILE 191 H -0.07 0.39 -0.35 -0.55 8.25 7.67 2p1dA1 ILE 191 HA -0.07 0.07 0.29 -0.75 4.18 3.72 2p1dA1 ILE 191 HB -0.03 0.28 0.10 -0.04 1.89 2.20 2p1dA1 ILE 191 HG12 -0.02 0.05 -0.01 -0.04 1.49 1.47 2p1dA1 ILE 191 HG13 -0.04 0.01 -0.35 -0.04 1.21 0.78 2p1dA1 ILE 191 HG23 -0.02 -0.03 -0.17 -0.04 0.93 0.66 2p1dA1 ILE 191 HD13 0.01 -0.05 -0.04 -0.04 0.88 0.76 2p1dA1 GLU 192 H -0.05 0.34 -0.23 -0.55 8.60 8.12 2p1dA1 GLU 192 HA -0.04 0.02 0.38 -0.75 4.29 3.90 2p1dA1 GLU 192 HB2 -0.03 -0.00 0.08 -0.04 2.09 2.10 2p1dA1 GLU 192 HB3 -0.04 0.11 0.15 -0.04 1.99 2.18 2p1dA1 GLU 192 HG2 -0.03 0.03 -0.20 -0.04 2.34 2.10 2p1dA1 GLU 192 HG3 -0.03 -0.02 -0.00 -0.04 2.34 2.25 2p1dA1 LYS 193 H -0.06 0.42 -0.04 -0.55 8.42 8.18 2p1dA1 LYS 193 HA -0.06 0.01 0.38 -0.75 4.32 3.89 2p1dA1 LYS 193 HB2 -0.05 0.02 0.18 -0.04 1.87 1.97 2p1dA1 LYS 193 HB3 -0.09 0.06 0.16 -0.04 1.79 1.88 2p1dA1 LYS 193 HG2 -0.05 -0.02 0.02 -0.04 1.46 1.38 2p1dA1 LYS 193 HG3 -0.10 0.03 -0.17 -0.04 1.46 1.17 2p1dA1 LYS 193 HD2 -0.05 -0.06 0.13 -0.04 1.69 1.67 2p1dA1 LYS 193 HD3 -0.03 -0.01 0.05 -0.04 1.68 1.64 2p1dA1 LYS 193 HE2 -0.03 0.03 -0.07 -0.04 2.99 2.88 2p1dA1 LYS 193 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.95 2p1dA1 MET 194 H -0.13 0.67 -0.25 -0.55 8.47 8.21 2p1dA1 MET 194 HA -0.38 0.02 0.34 -0.75 4.52 3.75 2p1dA1 MET 194 HB2 -0.15 0.15 0.14 -0.04 2.15 2.24 2p1dA1 MET 194 HB3 -0.23 -0.06 -0.07 -0.04 2.03 1.63 2p1dA1 MET 194 HG2 -0.18 0.03 -0.02 -0.04 2.63 2.43 2p1dA1 MET 194 HG3 -0.18 -0.05 -0.06 -0.04 2.56 2.23 2p1dA1 MET 194 HE3 -0.89 0.00 -0.11 -0.04 2.10 1.06 2p1dA1 GLU 195 H -0.10 0.51 -0.15 -0.55 8.60 8.31 2p1dA1 GLU 195 HA -0.08 -0.03 0.44 -0.75 4.29 3.87 2p1dA1 GLU 195 HB2 -0.05 0.16 0.19 -0.04 2.09 2.36 2p1dA1 GLU 195 HB3 -0.03 -0.07 0.08 -0.04 1.99 1.93 2p1dA1 GLU 195 HG2 -0.04 -0.17 0.10 -0.04 2.34 2.19 2p1dA1 GLU 195 HG3 -0.06 0.43 0.17 -0.04 2.34 2.84 2p1dA1 ALA 196 H -0.08 0.42 -0.19 -0.55 8.40 8.01 2p1dA1 ALA 196 HA -0.02 0.01 0.49 -0.75 4.34 4.07 2p1dA1 ALA 196 HB3 -0.03 0.02 0.12 -0.04 1.41 1.49 2p1dA1 LEU 197 H -0.13 0.62 0.07 -0.55 8.37 8.38 2p1dA1 LEU 197 HA 0.08 -0.01 0.32 -0.75 4.35 3.98 2p1dA1 LEU 197 HB2 -0.54 0.05 0.14 -0.04 1.64 1.24 2p1dA1 LEU 197 HB3 -0.96 0.06 -0.08 -0.04 1.64 0.62 2p1dA1 LEU 197 HG -0.11 -0.03 -0.00 -0.04 1.64 1.46 2p1dA1 LEU 197 HD13 -0.30 -0.04 -0.12 -0.04 0.93 0.43 2p1dA1 LEU 197 HD23 0.16 0.01 -0.03 -0.04 0.89 0.99 2p1dA1 GLN 198 H -0.16 0.51 -0.37 -0.55 8.47 7.90 2p1dA1 GLN 198 HA 0.25 0.35 0.33 -0.75 4.36 4.53 2p1dA1 GLN 198 HB2 -0.10 0.02 0.10 -0.04 2.15 2.14 2p1dA1 GLN 198 HB3 0.01 -0.03 0.11 -0.04 2.02 2.07 2p1dA1 GLN 198 HG2 0.13 -0.12 -0.03 -0.04 2.40 2.34 2p1dA1 GLN 198 HG3 0.18 0.39 -0.02 -0.04 2.39 2.91 2p1dA1 GLN 198 HE21 0.06 0.04 0.13 -0.04 6.97 7.16 2p1dA1 GLN 198 HE22 0.12 0.41 0.20 -0.04 7.69 8.38 2p1dA1 ARG 199 H 0.02 0.40 -0.06 -0.55 8.46 8.27 2p1dA1 ARG 199 HA 0.04 -0.06 0.42 -0.75 4.34 3.99 2p1dA1 ARG 199 HB2 0.01 0.15 0.32 -0.04 1.90 2.33 2p1dA1 ARG 199 HB3 0.01 -0.04 -0.00 -0.04 1.80 1.73 2p1dA1 ARG 199 HG2 0.01 -0.06 0.06 -0.04 1.67 1.64 2p1dA1 ARG 199 HG3 0.02 -0.04 0.11 -0.04 1.67 1.71 2p1dA1 ARG 199 HD2 0.00 -0.10 0.04 -0.04 3.22 3.12 2p1dA1 ARG 199 HD3 0.00 0.11 0.10 -0.04 3.22 3.39 2p1dA1 LYS 200 H 0.07 0.42 -0.22 -0.55 8.42 8.14 2p1dA1 LYS 200 HA -0.11 0.01 0.58 -0.75 4.32 4.05 2p1dA1 LYS 200 HB2 0.20 0.05 0.10 -0.04 1.87 2.17 2p1dA1 LYS 200 HB3 -0.36 0.03 -0.02 -0.04 1.79 1.39 2p1dA1 LYS 200 HG2 -0.04 -0.04 0.01 -0.04 1.46 1.36 2p1dA1 LYS 200 HG3 0.03 -0.03 -0.04 -0.04 1.46 1.38 2p1dA1 LYS 200 HD2 0.15 -0.01 -0.04 -0.04 1.69 1.76 2p1dA1 LYS 200 HD3 0.14 0.05 -0.01 -0.04 1.68 1.82 2p1dA1 LYS 200 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.94 2p1dA1 LYS 200 HE3 0.04 -0.05 -0.03 -0.04 2.99 2.90 2p1dA1 HIS 201 H 0.33 0.63 -0.03 -0.55 8.41 8.80 2p1dA1 HIS 201 HA 0.19 0.13 0.86 -0.75 4.63 5.05 2p1dA1 HIS 201 HB2 0.26 -0.00 0.07 -0.04 3.26 3.54 2p1dA1 HIS 201 HB3 0.13 -0.02 0.13 -0.04 3.20 3.39 2p1dA1 HIS 201 HD2 0.05 0.11 -0.09 -0.04 6.97 7.00 2p1dA1 HIS 201 HE1 0.06 -0.08 -0.03 -0.04 7.75 7.66 2p1dA1 GLY 202 H 0.25 0.53 0.08 -0.55 8.43 8.74 2p1dA1 GLY 202 HA2 0.22 -0.02 0.41 -0.51 4.01 4.11 2p1dA1 GLY 202 HA3 0.22 -0.14 0.22 -0.51 4.01 3.79 2p1dA1 GLY 203 H 0.17 -0.08 0.25 -0.55 8.43 8.22 2p1dA1 GLY 203 HA2 0.11 0.36 0.82 -0.51 4.01 4.79 2p1dA1 GLY 203 HA3 0.28 0.00 0.61 -0.51 4.01 4.39 2p1dA1 ALA 204 H 0.32 0.45 0.38 -0.55 8.40 9.00 2p1dA1 ALA 204 HA 0.23 0.05 0.57 -0.75 4.34 4.43 2p1dA1 ALA 204 HB3 0.14 -0.06 -0.30 -0.04 1.41 1.14 2p1dA1 LEU 205 H 0.13 0.08 0.05 -0.55 8.37 8.09 2p1dA1 LEU 205 HA 0.26 0.24 0.63 -0.75 4.35 4.72 2p1dA1 LEU 205 HB2 0.09 -0.05 -0.01 -0.04 1.64 1.62 2p1dA1 LEU 205 HB3 0.12 -0.02 -0.17 -0.04 1.64 1.53 2p1dA1 LEU 205 HG -0.01 -0.01 -0.12 -0.04 1.64 1.46 2p1dA1 LEU 205 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 2p1dA1 LEU 205 HD23 0.12 0.03 -0.29 -0.04 0.89 0.71 2p1dA1 VAL 206 H 0.27 0.49 0.22 -0.55 8.24 8.68 2p1dA1 VAL 206 HA 0.20 0.12 0.81 -0.75 4.13 4.51 2p1dA1 VAL 206 HB 0.49 -0.01 0.02 -0.04 2.12 2.58 2p1dA1 VAL 206 HG13 0.43 0.00 -0.18 -0.04 0.97 1.19 2p1dA1 VAL 206 HG23 0.23 0.02 -0.35 -0.04 0.95 0.81 2p1dA1 ARG 207 H 0.12 0.19 0.10 -0.55 8.46 8.32 2p1dA1 ARG 207 HA 0.11 0.09 0.74 -0.75 4.34 4.52 2p1dA1 ARG 207 HB2 -0.00 -0.00 0.02 -0.04 1.90 1.87 2p1dA1 ARG 207 HB3 -0.03 -0.02 0.09 -0.04 1.80 1.80 2p1dA1 ARG 207 HG2 -0.13 -0.01 -0.11 -0.04 1.67 1.37 2p1dA1 ARG 207 HG3 -0.16 0.01 -0.44 -0.04 1.67 1.04 2p1dA1 ARG 207 HD2 -0.02 0.04 0.07 -0.04 3.22 3.27 2p1dA1 ARG 207 HD3 -0.10 -0.05 -0.07 -0.04 3.22 2.95 2p1dA1 ASN 208 H -0.03 0.17 0.14 -0.55 8.53 8.27 2p1dA1 ASN 208 HA -1.48 0.22 0.66 -0.75 4.76 3.40 2p1dA1 ASN 208 HB2 -0.36 0.05 -0.00 -0.04 2.88 2.52 2p1dA1 ASN 208 HB3 -0.20 -0.05 0.10 -0.04 2.79 2.60 2p1dA1 ASN 208 HD21 -0.47 0.16 0.09 -0.04 7.03 6.77 2p1dA1 ASN 208 HD22 -1.04 -0.02 -0.03 -0.04 7.74 6.61 2p1dA1 PRO 209 HA -0.32 0.16 0.41 -0.51 4.44 4.18 2p1dA1 PRO 209 HB2 -0.26 0.00 0.03 -0.04 2.28 2.01 2p1dA1 PRO 209 HB3 -0.25 0.07 0.10 -0.04 2.02 1.90 2p1dA1 PRO 209 HG2 -0.92 -0.03 0.03 -0.04 2.03 1.07 2p1dA1 PRO 209 HG3 -0.22 0.07 0.05 -0.04 2.03 1.88 2p1dA1 PRO 209 HD2 -3.15 0.06 0.22 -0.04 3.68 0.77 2p1dA1 PRO 209 HD3 -0.98 0.24 0.17 -0.04 3.65 3.04 2p1dA1 LEU 210 H -0.54 -0.00 -0.50 -0.55 8.37 6.78 2p1dA1 LEU 210 HA -0.20 0.30 0.53 -0.75 4.35 4.23 2p1dA1 LEU 210 HB2 -0.23 -0.05 -0.07 -0.04 1.64 1.25 2p1dA1 LEU 210 HB3 -0.12 -0.06 0.02 -0.04 1.64 1.43 2p1dA1 LEU 210 HG -0.31 -0.01 -0.14 -0.04 1.64 1.14 2p1dA1 LEU 210 HD13 -0.08 -0.02 -0.25 -0.04 0.93 0.55 2p1dA1 LEU 210 HD23 -0.13 0.01 -0.33 -0.04 0.89 0.40 2p1dA1 SER 211 H -0.20 0.48 -0.28 -0.55 8.46 7.91 2p1dA1 SER 211 HA -0.01 -0.07 0.53 -0.75 4.49 4.18 2p1dA1 SER 211 HB2 -0.08 0.15 0.05 -0.04 3.95 4.03 2p1dA1 SER 211 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 2p1dA1 ARG 212 H -0.01 -0.04 0.18 -0.55 8.46 8.04 2p1dA1 ARG 212 HA -0.11 0.27 0.68 -0.75 4.34 4.42 2p1dA1 ARG 212 HB2 0.01 -0.14 0.14 -0.04 1.90 1.86 2p1dA1 ARG 212 HB3 -0.07 0.02 0.17 -0.04 1.80 1.88 2p1dA1 ARG 212 HG2 -0.02 -0.10 0.03 -0.04 1.67 1.54 2p1dA1 ARG 212 HG3 -0.07 0.14 0.02 -0.04 1.67 1.72 2p1dA1 ARG 212 HD2 -0.07 0.11 -0.38 -0.04 3.22 2.84 2p1dA1 ARG 212 HD3 -0.01 -0.13 0.09 -0.04 3.22 3.12 2p1dA1 ASN 213 H -0.23 0.55 0.20 -0.55 8.53 8.51 2p1dA1 ASN 213 HA -0.15 0.13 0.36 -0.75 4.76 4.35 2p1dA1 ASN 213 HB2 -0.91 0.06 -0.11 -0.04 2.88 1.88 2p1dA1 ASN 213 HB3 -0.75 -0.04 -0.01 -0.04 2.79 1.96 2p1dA1 ASN 213 HD21 -0.27 0.35 -0.15 -0.04 7.03 6.92 2p1dA1 ASN 213 HD22 -0.53 0.44 -0.01 -0.04 7.74 7.60 2p1dA1 SER 214 H -0.02 0.06 -0.38 -0.55 8.46 7.58 2p1dA1 SER 214 HA 0.41 0.11 0.35 -0.75 4.49 4.60 2p1dA1 SER 214 HB2 0.44 -0.03 0.03 -0.04 3.95 4.35 2p1dA1 SER 214 HB3 -0.12 0.01 0.02 -0.04 3.93 3.81 2p1dA1 THR 215 H 0.18 0.51 -0.45 -0.55 8.28 7.98 2p1dA1 THR 215 HA 0.41 0.11 0.87 -0.75 4.39 5.03 2p1dA1 THR 215 HB 0.18 -0.01 -0.05 -0.04 4.32 4.39 2p1dA1 THR 215 HG23 0.09 0.01 0.06 -0.04 1.22 1.33 2p1dA1 HIS 216 H 0.39 0.12 0.08 -0.55 8.41 8.46 2p1dA1 HIS 216 HA -0.30 0.24 0.61 -0.75 4.63 4.43 2p1dA1 HIS 216 HB2 -0.56 0.02 0.02 -0.04 3.26 2.70 2p1dA1 HIS 216 HB3 0.23 -0.05 0.12 -0.04 3.20 3.45 2p1dA1 HIS 216 HD2 -0.97 0.01 0.01 -0.04 6.97 5.98 2p1dA1 HIS 216 HE1 -0.08 0.07 0.02 -0.04 7.75 7.71 2p1dA1 GLU 217 H 0.12 -0.04 -0.53 -0.55 8.60 7.61 2p1dA1 GLU 217 HA 0.07 0.27 0.41 -0.75 4.29 4.29 2p1dA1 GLU 217 HB2 -0.05 -0.05 -0.15 -0.04 2.09 1.79 2p1dA1 GLU 217 HB3 0.07 -0.06 0.02 -0.04 1.99 1.99 2p1dA1 GLU 217 HG2 0.10 0.06 -0.05 -0.04 2.34 2.40 2p1dA1 GLU 217 HG3 0.16 0.01 -0.20 -0.04 2.34 2.27 2p1dA1 MET 218 H -0.00 0.52 0.21 -0.55 8.47 8.65 2p1dA1 MET 218 HA 0.19 0.15 0.69 -0.75 4.52 4.80 2p1dA1 MET 218 HB2 0.09 -0.04 -0.04 -0.04 2.15 2.12 2p1dA1 MET 218 HB3 0.15 -0.05 -0.20 -0.04 2.03 1.89 2p1dA1 MET 218 HG2 0.10 0.06 -0.25 -0.04 2.63 2.49 2p1dA1 MET 218 HG3 0.18 0.19 -0.37 -0.04 2.56 2.52 2p1dA1 MET 218 HE3 0.09 0.06 -0.27 -0.04 2.10 1.93 2p1dA1 TYR 219 H 0.46 0.68 0.24 -0.55 8.29 9.13 2p1dA1 TYR 219 HA 0.15 0.16 0.97 -0.75 4.56 5.09 2p1dA1 TYR 219 HB2 -0.16 0.07 0.02 -0.04 3.06 2.95 2p1dA1 TYR 219 HB3 -0.24 0.02 -0.27 -0.04 2.98 2.45 2p1dA1 TYR 219 HD2 0.26 0.04 -0.26 -0.04 7.15 7.15 2p1dA1 TYR 219 HE2 0.41 0.01 -0.13 -0.04 6.85 7.10 2p1dA1 TRP 220 H 0.34 0.72 0.23 -0.55 7.97 8.72 2p1dA1 TRP 220 HA 0.12 0.23 0.61 -0.75 4.62 4.83 2p1dA1 TRP 220 HB2 0.08 -0.07 0.01 -0.04 3.23 3.21 2p1dA1 TRP 220 HB3 0.13 -0.06 0.18 -0.04 3.23 3.44 2p1dA1 TRP 220 HD1 0.18 0.14 -0.15 -0.04 7.22 7.35 2p1dA1 TRP 220 HE1 0.28 0.55 -0.04 -0.04 10.20 10.95 2p1dA1 TRP 220 HE3 -0.06 -0.09 -0.08 -0.04 7.59 7.32 2p1dA1 TRP 220 HZ2 0.15 0.25 -0.35 -0.04 7.44 7.45 2p1dA1 TRP 220 HZ3 -0.24 -0.04 -0.10 -0.04 7.13 6.71 2p1dA1 TRP 220 HH2 -0.19 0.01 -0.09 -0.04 7.19 6.89 2p1dA1 VAL 221 H 0.24 0.57 0.33 -0.55 8.24 8.84 2p1dA1 VAL 221 HA -0.28 0.30 1.03 -0.75 4.13 4.43 2p1dA1 VAL 221 HB -0.14 0.30 -0.05 -0.04 2.12 2.18 2p1dA1 VAL 221 HG13 -0.34 -0.06 -0.22 -0.04 0.97 0.32 2p1dA1 VAL 221 HG23 0.13 0.01 -0.00 -0.04 0.95 1.05 2p1dA1 SER 222 H -0.90 0.34 0.36 -0.55 8.46 7.71 2p1dA1 SER 222 HA -0.91 0.16 0.48 -0.75 4.49 3.46 2p1dA1 SER 222 HB2 -0.47 0.01 0.09 -0.04 3.95 3.55 2p1dA1 SER 222 HB3 -1.56 0.14 0.23 -0.04 3.93 2.70 2p1dA1 ASN 223 H -0.25 0.25 0.05 -0.55 8.53 8.04 2p1dA1 ASN 223 HA -0.09 -0.02 0.10 -0.75 4.76 3.99 2p1dA1 ASN 223 HB2 -0.08 0.22 0.35 -0.04 2.88 3.33 2p1dA1 ASN 223 HB3 -0.07 -0.07 0.18 -0.04 2.79 2.79 2p1dA1 ASN 223 HD21 -0.11 -0.28 -0.17 -0.04 7.03 6.43 2p1dA1 ASN 223 HD22 -0.09 0.43 -0.50 -0.04 7.74 7.55 2p1dA1 ALA 224 H -0.02 1.03 0.58 -0.55 8.40 9.45 2p1dA1 ALA 224 HA 0.02 -0.01 0.63 -0.75 4.34 4.23 2p1dA1 ALA 224 HB3 0.07 0.04 -0.13 -0.04 1.41 1.34 2p1dA1 SER 225 H 0.05 0.11 0.14 -0.55 8.46 8.22 2p1dA1 SER 225 HA 0.10 0.35 0.82 -0.75 4.49 5.01 2p1dA1 SER 225 HB2 0.05 0.04 -0.03 -0.04 3.95 3.97 2p1dA1 SER 225 HB3 0.04 -0.03 0.02 -0.04 3.93 3.93 2p1dA1 GLY 226 H 0.07 0.16 0.04 -0.55 8.43 8.15 2p1dA1 GLY 226 HA2 0.05 -0.06 0.36 -0.51 4.01 3.84 2p1dA1 GLY 226 HA3 0.07 0.23 0.63 -0.51 4.01 4.42 2p1dA1 ASN 227 H 0.04 0.13 0.14 -0.55 8.53 8.29 2p1dA1 ASN 227 HA 0.03 0.11 0.52 -0.75 4.76 4.66 2p1dA1 ASN 227 HB2 0.02 0.11 0.16 -0.04 2.88 3.13 2p1dA1 ASN 227 HB3 0.02 0.00 0.21 -0.04 2.79 2.98 2p1dA1 ASN 227 HD21 0.01 0.05 0.01 -0.04 7.03 7.06 2p1dA1 ASN 227 HD22 0.02 0.10 0.05 -0.04 7.74 7.87 2p1dA1 ILE 228 H 0.01 0.23 0.27 -0.55 8.25 8.21 2p1dA1 ILE 228 HA 0.02 0.12 0.40 -0.75 4.18 3.96 2p1dA1 ILE 228 HB -0.03 -0.05 0.18 -0.04 1.89 1.95 2p1dA1 ILE 228 HG12 -0.05 -0.03 0.02 -0.04 1.49 1.39 2p1dA1 ILE 228 HG13 -0.02 0.11 0.13 -0.04 1.21 1.39 2p1dA1 ILE 228 HG23 -0.05 0.02 -0.16 -0.04 0.93 0.70 2p1dA1 ILE 228 HD13 -0.16 0.01 -0.22 -0.04 0.88 0.47 2p1dA1 VAL 229 H 0.00 0.13 -0.04 -0.55 8.24 7.78 2p1dA1 VAL 229 HA 0.01 0.10 0.41 -0.75 4.13 3.90 2p1dA1 VAL 229 HB 0.01 -0.02 0.05 -0.04 2.12 2.12 2p1dA1 VAL 229 HG13 0.01 0.01 -0.03 -0.04 0.97 0.92 2p1dA1 VAL 229 HG23 -0.00 0.02 0.06 -0.04 0.95 0.98 2p1dA1 SER 230 H 0.02 0.06 -0.30 -0.55 8.46 7.69 2p1dA1 SER 230 HA 0.02 0.05 0.46 -0.75 4.49 4.26 2p1dA1 SER 230 HB2 0.02 -0.01 0.09 -0.04 3.95 4.00 2p1dA1 SER 230 HB3 0.02 0.04 0.13 -0.04 3.93 4.09 2p1dA1 SER 231 H 0.03 0.64 -0.10 -0.55 8.46 8.48 2p1dA1 SER 231 HA 0.04 0.04 0.43 -0.75 4.49 4.24 2p1dA1 SER 231 HB2 0.07 0.07 0.02 -0.04 3.95 4.07 2p1dA1 SER 231 HB3 0.06 -0.00 -0.01 -0.04 3.93 3.93 2p1dA1 VAL 232 H 0.04 0.40 -0.28 -0.55 8.24 7.85 2p1dA1 VAL 232 HA 0.10 0.14 0.54 -0.75 4.13 4.15 2p1dA1 VAL 232 HB 0.04 0.04 0.09 -0.04 2.12 2.25 2p1dA1 VAL 232 HG13 0.05 -0.01 -0.22 -0.04 0.97 0.76 2p1dA1 VAL 232 HG23 0.02 0.11 -0.05 -0.04 0.95 0.99 2p1dA1 ASN 233 H 0.03 0.43 -0.14 -0.55 8.53 8.30 2p1dA1 ASN 233 HA 0.04 -0.03 0.56 -0.75 4.76 4.57 2p1dA1 ASN 233 HB2 0.02 0.17 0.19 -0.04 2.88 3.23 2p1dA1 ASN 233 HB3 0.02 -0.01 0.02 -0.04 2.79 2.77 2p1dA1 ASN 233 HD21 0.03 -0.08 0.04 -0.04 7.03 6.97 2p1dA1 ASN 233 HD22 0.02 0.13 0.01 -0.04 7.74 7.87 2p1dA1 MET 234 H 0.01 0.40 -0.20 -0.55 8.47 8.14 2p1dA1 MET 234 HA -0.02 0.04 0.46 -0.75 4.52 4.25 2p1dA1 MET 234 HB2 0.01 0.11 0.11 -0.04 2.15 2.33 2p1dA1 MET 234 HB3 -0.01 0.03 -0.04 -0.04 2.03 1.97 2p1dA1 MET 234 HG2 -0.00 -0.03 0.06 -0.04 2.63 2.61 2p1dA1 MET 234 HG3 0.01 0.03 0.05 -0.04 2.56 2.60 2p1dA1 MET 234 HE3 0.03 0.02 -0.06 -0.04 2.10 2.04 2p1dA1 ILE 235 H -0.03 0.24 -0.47 -0.55 8.25 7.44 2p1dA1 ILE 235 HA -0.19 0.12 0.63 -0.75 4.18 3.99 2p1dA1 ILE 235 HB -0.06 0.11 0.06 -0.04 1.89 1.96 2p1dA1 ILE 235 HG12 -0.01 0.22 0.04 -0.04 1.49 1.70 2p1dA1 ILE 235 HG13 -0.03 0.01 -0.05 -0.04 1.21 1.10 2p1dA1 ILE 235 HG23 -0.59 0.01 -0.13 -0.04 0.93 0.18 2p1dA1 ILE 235 HD13 -0.08 -0.01 -0.13 -0.04 0.88 0.61 2p1dA1 SER 236 H -0.05 0.33 -0.09 -0.55 8.46 8.10 2p1dA1 SER 236 HA -0.39 0.05 0.38 -0.75 4.49 3.78 2p1dA1 SER 236 HB2 -0.00 0.11 0.13 -0.04 3.95 4.14 2p1dA1 SER 236 HB3 -0.02 -0.07 -0.17 -0.04 3.93 3.64 2p1dA1 ARG 237 H -0.07 0.52 -0.20 -0.55 8.46 8.15 2p1dA1 ARG 237 HA -0.03 0.01 0.36 -0.75 4.34 3.93 2p1dA1 ARG 237 HB2 -0.04 0.11 0.11 -0.04 1.90 2.04 2p1dA1 ARG 237 HB3 -0.02 0.02 -0.07 -0.04 1.80 1.68 2p1dA1 ARG 237 HG2 0.01 -0.03 0.02 -0.04 1.67 1.63 2p1dA1 ARG 237 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.65 2p1dA1 ARG 237 HD2 0.00 0.02 -0.01 -0.04 3.22 3.18 2p1dA1 ARG 237 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 2p1dA1 MET 238 H -0.13 0.33 -0.32 -0.55 8.47 7.80 2p1dA1 MET 238 HA -0.08 0.01 0.39 -0.75 4.52 4.09 2p1dA1 MET 238 HB2 -0.10 0.07 0.17 -0.04 2.15 2.25 2p1dA1 MET 238 HB3 -0.20 0.05 0.19 -0.04 2.03 2.03 2p1dA1 MET 238 HG2 -0.14 0.03 -0.27 -0.04 2.63 2.21 2p1dA1 MET 238 HG3 -0.09 -0.04 0.01 -0.04 2.56 2.41 2p1dA1 MET 238 HE3 -0.21 0.01 -0.07 -0.04 2.10 1.79 2p1dA1 LEU 239 H -0.36 0.65 -0.13 -0.55 8.37 7.99 2p1dA1 LEU 239 HA -0.20 0.07 0.33 -0.75 4.35 3.78 2p1dA1 LEU 239 HB2 -1.00 0.02 0.09 -0.04 1.64 0.71 2p1dA1 LEU 239 HB3 -0.66 -0.00 -0.03 -0.04 1.64 0.91 2p1dA1 LEU 239 HG -0.59 0.10 0.07 -0.04 1.64 1.17 2p1dA1 LEU 239 HD13 -1.38 -0.02 -0.10 -0.04 0.93 -0.61 2p1dA1 LEU 239 HD23 -0.27 0.04 -0.02 -0.04 0.89 0.60 2p1dA1 ILE 240 H -0.15 0.40 -0.32 -0.55 8.25 7.63 2p1dA1 ILE 240 HA -0.05 0.02 0.41 -0.75 4.18 3.81 2p1dA1 ILE 240 HB 0.05 0.08 0.11 -0.04 1.89 2.10 2p1dA1 ILE 240 HG12 0.44 -0.06 -0.03 -0.04 1.49 1.81 2p1dA1 ILE 240 HG13 0.08 0.24 0.05 -0.04 1.21 1.53 2p1dA1 ILE 240 HG23 0.23 -0.02 -0.11 -0.04 0.93 0.98 2p1dA1 ILE 240 HD13 0.15 -0.04 -0.10 -0.04 0.88 0.85 2p1dA1 ASN 241 H -0.02 0.61 -0.09 -0.55 8.53 8.48 2p1dA1 ASN 241 HA 0.07 -0.04 0.44 -0.75 4.76 4.48 2p1dA1 ASN 241 HB2 -0.01 0.16 0.19 -0.04 2.88 3.17 2p1dA1 ASN 241 HB3 0.02 -0.05 0.03 -0.04 2.79 2.75 2p1dA1 ASN 241 HD21 -0.01 -0.11 -0.10 -0.04 7.03 6.77 2p1dA1 ASN 241 HD22 -0.02 -0.00 -0.05 -0.04 7.74 7.62 2p1dA1 ARG 242 H -0.01 0.56 -0.22 -0.55 8.46 8.23 2p1dA1 ARG 242 HA 0.07 0.01 0.21 -0.75 4.34 3.88 2p1dA1 ARG 242 HB2 0.02 0.12 0.03 -0.04 1.90 2.02 2p1dA1 ARG 242 HB3 -0.01 -0.02 0.03 -0.04 1.80 1.76 2p1dA1 ARG 242 HG2 -0.03 -0.08 -0.05 -0.04 1.67 1.47 2p1dA1 ARG 242 HG3 -0.06 0.22 0.00 -0.04 1.67 1.79 2p1dA1 ARG 242 HD2 -0.15 -0.07 -0.12 -0.04 3.22 2.83 2p1dA1 ARG 242 HD3 -0.14 0.14 -0.05 -0.04 3.22 3.13 2p1dA1 PHE 243 H 0.18 0.36 -0.77 -0.55 8.34 7.56 2p1dA1 PHE 243 HA 0.03 -0.01 0.41 -0.75 4.62 4.29 2p1dA1 PHE 243 HB2 0.03 0.29 0.13 -0.04 3.15 3.57 2p1dA1 PHE 243 HB3 -0.05 -0.11 -0.06 -0.04 3.06 2.80 2p1dA1 PHE 243 HD2 -0.43 -0.00 0.03 -0.04 7.28 6.84 2p1dA1 PHE 243 HE2 -0.45 -0.07 -0.07 -0.04 7.38 6.75 2p1dA1 PHE 243 HZ -0.70 -0.01 -0.09 -0.04 7.32 6.49 2p1dA1 THR 244 H 0.19 0.48 -0.17 -0.55 8.28 8.22 2p1dA1 THR 244 HA 0.09 0.09 0.87 -0.75 4.39 4.70 2p1dA1 THR 244 HB 0.05 -0.06 0.01 -0.04 4.32 4.28 2p1dA1 THR 244 HG23 0.06 -0.02 -0.06 -0.04 1.22 1.16 2p1dA1 MET 245 H 0.08 0.20 0.02 -0.55 8.47 8.23 2p1dA1 MET 245 HA 0.05 0.20 0.87 -0.75 4.52 4.89 2p1dA1 MET 245 HB2 0.08 0.00 -0.07 -0.04 2.15 2.12 2p1dA1 MET 245 HB3 0.05 -0.09 -0.25 -0.04 2.03 1.70 2p1dA1 MET 245 HG2 0.07 0.09 -0.39 -0.04 2.63 2.36 2p1dA1 MET 245 HG3 0.09 0.29 -0.11 -0.04 2.56 2.78 2p1dA1 MET 245 HE3 -0.02 -0.04 -0.36 -0.04 2.10 1.64 2p1dA1 ARG 246 H 0.03 0.29 0.08 -0.55 8.46 8.30 2p1dA1 ARG 246 HA -0.07 0.07 0.51 -0.75 4.34 4.09 2p1dA1 ARG 246 HB2 -0.08 0.02 0.09 -0.04 1.90 1.89 2p1dA1 ARG 246 HB3 -0.20 -0.03 0.06 -0.04 1.80 1.59 2p1dA1 ARG 246 HG2 -0.04 0.07 -0.07 -0.04 1.67 1.59 2p1dA1 ARG 246 HG3 -0.01 -0.03 -0.41 -0.04 1.67 1.18 2p1dA1 ARG 246 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.14 2p1dA1 ARG 246 HD3 -0.05 -0.03 -0.02 -0.04 3.22 3.09 2p1dA1 HIS 247 H -0.16 0.09 0.07 -0.55 8.41 7.86 2p1dA1 HIS 247 HA 0.01 0.01 0.31 -0.75 4.63 4.21 2p1dA1 HIS 247 HB2 0.01 0.30 0.60 -0.04 3.26 4.13 2p1dA1 HIS 247 HB3 0.01 -0.04 0.26 -0.04 3.20 3.39 2p1dA1 HIS 247 HD2 0.01 0.10 0.01 -0.04 6.97 7.04 2p1dA1 HIS 247 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 2p1dA1 LYS 248 H 0.03 0.07 -0.04 -0.55 8.42 7.93 2p1dA1 LYS 248 HA 0.03 0.18 0.60 -0.75 4.32 4.38 2p1dA1 LYS 248 HB2 0.03 -0.00 0.20 -0.04 1.87 2.05 2p1dA1 LYS 248 HB3 0.03 0.10 0.07 -0.04 1.79 1.96 2p1dA1 LYS 248 HG2 0.05 0.05 -0.18 -0.04 1.46 1.34 2p1dA1 LYS 248 HG3 0.02 -0.22 -0.06 -0.04 1.46 1.16 2p1dA1 LYS 248 HD2 0.03 -0.07 0.02 -0.04 1.69 1.64 2p1dA1 LYS 248 HD3 0.06 0.05 -0.02 -0.04 1.68 1.73 2p1dA1 LYS 248 HE2 0.05 0.06 0.08 -0.04 2.99 3.13 2p1dA1 LYS 248 HE3 0.01 0.00 0.05 -0.04 2.99 3.01 2p1dA1 LYS 249 H 0.05 0.55 -0.12 -0.55 8.42 8.35 2p1dA1 LYS 249 HA 0.04 0.18 0.93 -0.75 4.32 4.72 2p1dA1 ALA 250 H 0.05 0.08 0.16 -0.55 8.40 8.15 2p1dA1 ALA 250 HA -0.05 0.19 0.88 -0.75 4.34 4.60 2p1dA1 ALA 250 HB3 -0.10 0.04 -0.03 -0.04 1.41 1.27 2p1dA1 THR 251 H -0.07 0.65 0.31 -0.55 8.28 8.62 2p1dA1 THR 251 HA 0.09 0.09 0.90 -0.75 4.39 4.71 2p1dA1 THR 251 HB 0.02 -0.02 0.09 -0.04 4.32 4.37 2p1dA1 THR 251 HG23 -0.02 0.04 -0.04 -0.04 1.22 1.16 2p1dA1 TYR 252 H 0.27 0.10 0.13 -0.55 8.29 8.24 2p1dA1 TYR 252 HA -0.01 0.22 0.86 -0.75 4.56 4.88 2p1dA1 TYR 252 HB2 -0.00 -0.01 0.01 -0.04 3.06 3.01 2p1dA1 TYR 252 HB3 -0.00 -0.07 -0.06 -0.04 2.98 2.81 2p1dA1 TYR 252 HD2 -0.01 -0.00 -0.37 -0.04 7.15 6.73 2p1dA1 TYR 252 HE2 -0.01 0.02 -0.10 -0.04 6.85 6.73 2p1dA1 GLU 253 H 0.12 0.33 0.29 -0.55 8.60 8.79 2p1dA1 GLU 253 HA 0.06 0.13 0.67 -0.75 4.29 4.39 2p1dA1 GLU 253 HB2 0.03 0.09 -0.00 -0.04 2.09 2.17 2p1dA1 GLU 253 HB3 0.03 0.04 0.07 -0.04 1.99 2.09 2p1dA1 GLU 253 HG2 -0.01 0.03 -0.30 -0.04 2.34 2.02 2p1dA1 GLU 253 HG3 -0.01 0.20 0.11 -0.04 2.34 2.60 2p1dA1 PRO 254 HA 0.05 -0.05 0.49 -0.51 4.44 4.42 2p1dA1 PRO 254 HB2 0.03 0.09 0.03 -0.04 2.28 2.39 2p1dA1 PRO 254 HB3 0.03 0.01 0.13 -0.04 2.02 2.14 2p1dA1 PRO 254 HG2 0.02 0.07 0.09 -0.04 2.03 2.16 2p1dA1 PRO 254 HG3 0.03 0.00 0.09 -0.04 2.03 2.11 2p1dA1 PRO 254 HD2 0.03 0.15 0.20 -0.04 3.68 4.02 2p1dA1 PRO 254 HD3 0.04 0.15 0.20 -0.04 3.65 4.00 2p1dA1 ASP 255 H 0.05 0.07 0.20 -0.55 8.40 8.18 2p1dA1 ASP 255 HA 0.05 0.10 0.61 -0.75 4.63 4.63 2p1dA1 ASP 255 HB2 0.06 0.11 0.02 -0.04 2.71 2.86 2p1dA1 ASP 255 HB3 0.07 0.00 0.07 -0.04 2.70 2.80 2p1dA1 VAL 256 H 0.06 -0.00 0.11 -0.55 8.24 7.86 2p1dA1 VAL 256 HA 0.07 0.15 0.51 -0.75 4.13 4.10 2p1dA1 VAL 256 HB 0.09 -0.09 -0.04 -0.04 2.12 2.04 2p1dA1 VAL 256 HG13 0.18 0.04 -0.22 -0.04 0.97 0.92 2p1dA1 VAL 256 HG23 -0.02 0.00 -0.11 -0.04 0.95 0.78 2p1dA1 ASP 257 H 0.09 0.23 0.12 -0.55 8.40 8.29 2p1dA1 ASP 257 HA 0.11 0.24 0.85 -0.75 4.63 5.08 2p1dA1 ASP 257 HB2 0.04 0.03 0.00 -0.04 2.71 2.75 2p1dA1 ASP 257 HB3 0.06 0.02 0.18 -0.04 2.70 2.92 2p1dA1 LEU 258 H 0.13 0.81 0.13 -0.55 8.37 8.90 2p1dA1 LEU 258 HA 0.16 0.18 0.62 -0.75 4.35 4.56 2p1dA1 LEU 258 HB2 0.10 0.06 -0.08 -0.04 1.64 1.68 2p1dA1 LEU 258 HB3 0.16 0.09 0.03 -0.04 1.64 1.88 2p1dA1 LEU 258 HG 0.17 -0.01 -0.30 -0.04 1.64 1.46 2p1dA1 LEU 258 HD13 0.18 0.04 -0.17 -0.04 0.93 0.94 2p1dA1 LEU 258 HD23 0.32 0.02 -0.20 -0.04 0.89 0.98 2p1dA1 GLY 259 H 0.18 0.07 -0.40 -0.55 8.43 7.74 2p1dA1 GLY 259 HA2 0.16 0.02 0.32 -0.51 4.01 4.01 2p1dA1 GLY 259 HA3 0.07 0.12 0.45 -0.51 4.01 4.14 2p1dA1 SER 260 H 0.13 0.43 0.40 -0.55 8.46 8.87 2p1dA1 SER 260 HA 0.07 0.07 0.57 -0.75 4.49 4.44 2p1dA1 SER 260 HB2 -0.09 -0.00 0.16 -0.04 3.95 3.98 2p1dA1 SER 260 HB3 -0.36 0.04 0.05 -0.04 3.93 3.62 2p1dA1 GLY 261 H 0.20 0.30 0.18 -0.55 8.43 8.56 2p1dA1 GLY 261 HA2 0.34 -0.03 0.42 -0.51 4.01 4.22 2p1dA1 GLY 261 HA3 0.22 0.12 0.54 -0.51 4.01 4.37 2p1dA1 THR 262 H 0.15 0.06 0.16 -0.55 8.28 8.11 2p1dA1 THR 262 HA -0.45 0.01 0.54 -0.75 4.39 3.73 2p1dA1 THR 262 HB -0.24 0.07 0.07 -0.04 4.32 4.18 2p1dA1 THR 262 HG23 -0.42 -0.01 0.05 -0.04 1.22 0.81 2p1dA1 ARG 263 H -0.32 0.20 0.17 -0.55 8.46 7.97 2p1dA1 ARG 263 HA -0.08 0.13 0.87 -0.75 4.34 4.51 2p1dA1 ARG 263 HB2 -0.63 0.00 -0.06 -0.04 1.90 1.17 2p1dA1 ARG 263 HB3 -0.32 0.01 0.10 -0.04 1.80 1.54 2p1dA1 ARG 263 HG2 -0.15 0.07 -0.14 -0.04 1.67 1.42 2p1dA1 ARG 263 HG3 -0.07 -0.04 0.06 -0.04 1.67 1.58 2p1dA1 ARG 263 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.16 2p1dA1 ARG 263 HD3 -0.53 -0.08 -0.02 -0.04 3.22 2.54 2p1dA1 ASN 264 H -0.03 0.16 0.15 -0.55 8.53 8.26 2p1dA1 ASN 264 HA -0.07 0.17 0.92 -0.75 4.76 5.02 2p1dA1 ASN 264 HB2 -0.02 0.03 0.05 -0.04 2.88 2.91 2p1dA1 ASN 264 HB3 -0.03 -0.04 0.06 -0.04 2.79 2.73 2p1dA1 ASN 264 HD21 -0.01 -0.00 -0.08 -0.04 7.03 6.90 2p1dA1 ASN 264 HD22 0.00 0.03 -0.00 -0.04 7.74 7.73 2p1dA1 ILE 265 H -0.05 0.08 0.07 -0.55 8.25 7.80 2p1dA1 ILE 265 HA -0.03 0.31 0.80 -0.75 4.18 4.50 2p1dA1 ILE 265 HB -0.04 -0.03 0.07 -0.04 1.89 1.85 2p1dA1 ILE 265 HG12 -0.06 -0.09 -0.00 -0.04 1.49 1.30 2p1dA1 ILE 265 HG13 -0.06 0.04 -0.01 -0.04 1.21 1.14 2p1dA1 ILE 265 HG23 -0.03 0.03 0.01 -0.04 0.93 0.89 2p1dA1 ILE 265 HD13 -0.08 0.04 -0.49 -0.04 0.88 0.31