============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TRP 22 1.040 33.860 -5.160 1.393 -99.200 -91.000 TRP6 22 1.020 33.060 -6.867 2.825 -99.200 -91.000 TRP 30 1.040 22.666 0.364 -1.956 -99.200 -91.000 TRP6 30 1.020 20.711 -0.008 -3.239 -99.200 -91.000 PHE 31 1.000 25.743 4.558 4.175 -99.200 -91.000 TYR 42 0.840 26.020 7.364 13.500 -99.200 -91.000 HIS 45 0.900 30.726 -0.247 20.417 -99.200 -91.000 TRP 47 1.040 30.972 9.516 17.988 -99.200 -91.000 TRP6 47 1.020 30.672 11.343 16.507 -99.200 -91.000 TRP 74 1.040 25.990 12.785 21.551 -99.200 -91.000 TRP6 74 1.020 27.395 10.897 21.305 -99.200 -91.000 PHE 92 1.000 17.780 4.690 4.618 -99.200 -91.000 TYR 100 0.840 22.674 -2.801 10.890 -99.200 -91.000 PHE 103 1.000 16.655 1.628 16.301 -99.200 -91.000 TYR 111 0.840 16.505 1.131 1.391 -99.200 -91.000 HIS 114 0.900 21.965 -10.011 0.219 -99.200 -91.000 HIS 124 0.900 27.766 -13.734 12.036 -99.200 -91.000 PHE 125 1.000 20.643 -6.983 8.788 -99.200 -91.000 TYR 128 0.840 16.868 -10.991 6.199 -99.200 -91.000 TRP 133 1.040 11.584 -8.978 6.655 -99.200 -91.000 TRP6 133 1.020 11.606 -6.621 6.887 -99.200 -91.000 PHE 137 1.000 16.758 -2.569 -6.978 -99.200 -91.000 PHE 140 1.000 21.492 -11.356 -8.168 -99.200 -91.000 HIS 141 0.900 25.407 -3.819 -10.137 -99.200 -91.000 HIS 149 0.900 35.761 -9.259 -2.643 -99.200 -91.000 TYR 151 0.840 28.678 -4.832 -6.428 -99.200 -91.000 PHE 153 1.000 24.148 -2.219 -4.960 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d0kA1 ALA 1 HA 0.01 -0.12 0.26 -0.75 4.34 3.74 2d0kA1 ALA 1 HB3 -0.00 -0.02 0.08 -0.04 1.41 1.42 2d0kA1 ILE 2 H 0.03 0.14 0.18 -0.55 8.25 8.06 2d0kA1 ILE 2 HA -0.05 0.24 0.80 -0.75 4.18 4.42 2d0kA1 ILE 2 HB 0.11 0.07 0.04 -0.04 1.89 2.07 2d0kA1 ILE 2 HG12 0.07 -0.01 0.03 -0.04 1.49 1.53 2d0kA1 ILE 2 HG13 0.17 -0.04 -0.05 -0.04 1.21 1.25 2d0kA1 ILE 2 HG23 0.10 -0.02 -0.17 -0.04 0.93 0.79 2d0kA1 ILE 2 HD13 0.06 -0.00 -0.08 -0.04 0.88 0.81 2d0kA1 SER 3 H -0.19 0.86 0.50 -0.55 8.46 9.08 2d0kA1 SER 3 HA 0.02 0.13 1.04 -0.75 4.49 4.93 2d0kA1 SER 3 HB2 -1.10 0.07 -0.02 -0.04 3.95 2.86 2d0kA1 SER 3 HB3 -0.32 -0.02 -0.08 -0.04 3.93 3.47 2d0kA1 LEU 4 H 0.13 0.54 0.36 -0.55 8.37 8.85 2d0kA1 LEU 4 HA 0.24 0.19 1.08 -0.75 4.35 5.11 2d0kA1 LEU 4 HB2 0.13 0.06 0.20 -0.04 1.64 2.00 2d0kA1 LEU 4 HB3 0.20 -0.03 0.01 -0.04 1.64 1.77 2d0kA1 LEU 4 HG 0.39 -0.04 0.03 -0.04 1.64 1.98 2d0kA1 LEU 4 HD13 0.21 0.02 -0.27 -0.04 0.93 0.85 2d0kA1 LEU 4 HD23 0.10 0.02 -0.04 -0.04 0.89 0.92 2d0kA1 ILE 5 H 0.39 0.56 0.33 -0.55 8.25 8.98 2d0kA1 ILE 5 HA 0.27 0.29 0.97 -0.75 4.18 4.95 2d0kA1 ILE 5 HB 0.25 0.02 -0.08 -0.04 1.89 2.04 2d0kA1 ILE 5 HG12 0.36 -0.08 -0.13 -0.04 1.49 1.60 2d0kA1 ILE 5 HG13 0.33 0.13 0.13 -0.04 1.21 1.75 2d0kA1 ILE 5 HG23 0.26 0.01 -0.03 -0.04 0.93 1.13 2d0kA1 ILE 5 HD13 -0.21 -0.00 -0.07 -0.04 0.88 0.55 2d0kA1 ALA 6 H 0.11 0.60 0.34 -0.55 8.40 8.91 2d0kA1 ALA 6 HA 0.19 0.08 0.47 -0.75 4.34 4.33 2d0kA1 ALA 6 HB3 -0.11 0.03 -0.09 -0.04 1.41 1.20 2d0kA1 ALA 7 H 0.09 0.23 0.17 -0.55 8.40 8.34 2d0kA1 ALA 7 HA -0.09 0.13 0.98 -0.75 4.34 4.60 2d0kA1 ALA 7 HB3 0.00 -0.00 0.06 -0.04 1.41 1.43 2d0kA1 LEU 8 H -0.19 0.86 0.37 -0.55 8.37 8.87 2d0kA1 LEU 8 HA 0.04 0.27 1.04 -0.75 4.35 4.95 2d0kA1 LEU 8 HB2 -0.02 -0.06 0.11 -0.04 1.64 1.64 2d0kA1 LEU 8 HB3 0.04 -0.03 0.01 -0.04 1.64 1.62 2d0kA1 LEU 8 HG -0.31 0.00 -0.13 -0.04 1.64 1.16 2d0kA1 LEU 8 HD13 -0.12 -0.01 -0.07 -0.04 0.93 0.68 2d0kA1 LEU 8 HD23 -0.20 0.01 -0.32 -0.04 0.89 0.34 2d0kA1 ALA 9 H 0.10 0.59 0.23 -0.55 8.40 8.77 2d0kA1 ALA 9 HA -0.13 0.15 0.84 -0.75 4.34 4.45 2d0kA1 ALA 9 HB3 0.25 0.04 0.18 -0.04 1.41 1.84 2d0kA1 VAL 10 H 0.05 0.52 0.37 -0.55 8.24 8.63 2d0kA1 VAL 10 HA 0.04 -0.00 0.46 -0.75 4.13 3.86 2d0kA1 VAL 10 HB 0.06 -0.02 0.16 -0.04 2.12 2.28 2d0kA1 VAL 10 HG13 0.04 0.00 -0.05 -0.04 0.97 0.92 2d0kA1 VAL 10 HG23 0.03 -0.00 -0.03 -0.04 0.95 0.90 2d0kA1 ASP 11 H 0.06 0.11 0.20 -0.55 8.40 8.22 2d0kA1 ASP 11 HA 0.07 0.02 0.33 -0.75 4.63 4.30 2d0kA1 ASP 11 HB2 0.11 0.15 -0.37 -0.04 2.71 2.56 2d0kA1 ASP 11 HB3 0.19 0.02 0.24 -0.04 2.70 3.11 2d0kA1 ARG 12 H 0.11 0.18 -0.07 -0.55 8.46 8.13 2d0kA1 ARG 12 HA 0.14 0.04 0.26 -0.75 4.34 4.03 2d0kA1 ARG 12 HB2 0.21 0.14 -0.26 -0.04 1.90 1.95 2d0kA1 ARG 12 HB3 0.29 -0.09 0.23 -0.04 1.80 2.18 2d0kA1 ARG 12 HG2 0.19 -0.00 -0.02 -0.04 1.67 1.80 2d0kA1 ARG 12 HG3 0.12 -0.08 -0.06 -0.04 1.67 1.61 2d0kA1 ARG 12 HD2 0.21 0.01 -0.08 -0.04 3.22 3.31 2d0kA1 ARG 12 HD3 0.06 -0.05 -0.10 -0.04 3.22 3.08 2d0kA1 VAL 13 H 0.12 0.26 -0.50 -0.55 8.24 7.58 2d0kA1 VAL 13 HA -0.24 0.18 0.75 -0.75 4.13 4.07 2d0kA1 VAL 13 HB -0.15 0.08 0.04 -0.04 2.12 2.05 2d0kA1 VAL 13 HG13 0.09 0.15 0.07 -0.04 0.97 1.24 2d0kA1 VAL 13 HG23 -0.11 -0.02 -0.08 -0.04 0.95 0.69 2d0kA1 ILE 14 H 0.01 0.62 0.38 -0.55 8.25 8.70 2d0kA1 ILE 14 HA 0.17 0.29 1.05 -0.75 4.18 4.94 2d0kA1 ILE 14 HB 0.23 -0.03 0.15 -0.04 1.89 2.19 2d0kA1 ILE 14 HG12 0.14 0.10 -0.31 -0.04 1.49 1.38 2d0kA1 ILE 14 HG13 0.14 -0.08 -0.23 -0.04 1.21 0.99 2d0kA1 ILE 14 HG23 0.25 0.06 -0.12 -0.04 0.93 1.08 2d0kA1 ILE 14 HD13 0.36 -0.02 -0.23 -0.04 0.88 0.95 2d0kA1 GLY 15 H -0.02 0.26 0.09 -0.55 8.43 8.22 2d0kA1 GLY 15 HA2 -0.04 0.07 0.27 -0.51 4.01 3.80 2d0kA1 GLY 15 HA3 -0.01 0.13 0.54 -0.51 4.01 4.16 2d0kA1 ASN 16 H -0.07 0.36 0.10 -0.55 8.53 8.38 2d0kA1 ASN 16 HA -0.04 -0.07 0.62 -0.75 4.76 4.52 2d0kA1 ASN 16 HB2 -0.03 -0.04 0.36 -0.04 2.88 3.13 2d0kA1 ASN 16 HB3 -0.05 0.02 -0.02 -0.04 2.79 2.70 2d0kA1 ASN 16 HD21 -0.11 0.09 -0.15 -0.04 7.03 6.83 2d0kA1 ASN 16 HD22 -0.10 -0.12 -0.22 -0.04 7.74 7.26 2d0kA1 GLU 17 H -0.03 0.13 0.20 -0.55 8.60 8.34 2d0kA1 GLU 17 HA -0.03 0.09 0.54 -0.75 4.29 4.13 2d0kA1 GLU 17 HB2 -0.03 -0.01 0.14 -0.04 2.09 2.15 2d0kA1 GLU 17 HB3 -0.02 0.04 0.08 -0.04 1.99 2.05 2d0kA1 GLU 17 HG2 -0.02 -0.09 0.17 -0.04 2.34 2.35 2d0kA1 GLU 17 HG3 -0.01 0.05 0.07 -0.04 2.34 2.41 2d0kA1 ASN 18 H -0.05 -0.01 -0.00 -0.55 8.53 7.92 2d0kA1 ASN 18 HA -0.06 0.19 0.69 -0.75 4.76 4.83 2d0kA1 ASN 18 HB2 -0.07 0.09 -0.01 -0.04 2.88 2.85 2d0kA1 ASN 18 HB3 -0.06 -0.02 0.12 -0.04 2.79 2.79 2d0kA1 ASN 18 HD21 -0.03 0.01 -0.06 -0.04 7.03 6.91 2d0kA1 ASN 18 HD22 -0.03 0.10 -0.21 -0.04 7.74 7.56 2d0kA1 ALA 19 H -0.09 0.08 0.12 -0.55 8.40 7.96 2d0kA1 ALA 19 HA -0.14 0.06 0.42 -0.75 4.34 3.92 2d0kA1 ALA 19 HB3 -0.11 0.02 0.08 -0.04 1.41 1.36 2d0kA1 LEU 20 H -0.32 0.10 0.17 -0.55 8.37 7.77 2d0kA1 LEU 20 HA -0.60 0.10 0.44 -0.75 4.35 3.54 2d0kA1 LEU 20 HB2 -0.82 0.01 0.14 -0.04 1.64 0.93 2d0kA1 LEU 20 HB3 -2.21 -0.02 -0.00 -0.04 1.64 -0.64 2d0kA1 LEU 20 HG -0.35 -0.02 0.09 -0.04 1.64 1.32 2d0kA1 LEU 20 HD13 -0.11 0.02 0.02 -0.04 0.93 0.81 2d0kA1 LEU 20 HD23 -0.55 0.02 -0.10 -0.04 0.89 0.21 2d0kA1 PRO 21 HA -0.13 0.16 0.49 -0.51 4.44 4.45 2d0kA1 PRO 21 HB2 0.04 0.01 0.17 -0.04 2.28 2.46 2d0kA1 PRO 21 HB3 -0.07 0.05 0.07 -0.04 2.02 2.03 2d0kA1 PRO 21 HG2 -0.01 -0.01 -0.14 -0.04 2.03 1.83 2d0kA1 PRO 21 HG3 -0.04 0.02 -0.00 -0.04 2.03 1.96 2d0kA1 PRO 21 HD2 -0.70 0.03 0.09 -0.04 3.68 3.06 2d0kA1 PRO 21 HD3 -0.29 0.22 0.15 -0.04 3.65 3.70 2d0kA1 TRP 22 H -0.55 0.29 -0.52 -0.55 7.97 6.64 2d0kA1 TRP 22 HA 0.14 0.21 0.76 -0.75 4.62 4.98 2d0kA1 TRP 22 HB2 0.01 -0.09 -0.08 -0.04 3.23 3.04 2d0kA1 TRP 22 HB3 -0.37 0.07 -0.22 -0.04 3.23 2.68 2d0kA1 TRP 22 HD1 -0.06 -0.10 -0.36 -0.04 7.22 6.65 2d0kA1 TRP 22 HE1 -0.08 0.03 -0.09 -0.04 10.20 10.02 2d0kA1 TRP 22 HE3 -0.31 0.02 -0.24 -0.04 7.59 7.02 2d0kA1 TRP 22 HZ2 -0.06 0.08 -0.11 -0.04 7.44 7.30 2d0kA1 TRP 22 HZ3 -0.10 -0.01 -0.11 -0.04 7.13 6.86 2d0kA1 TRP 22 HH2 -0.06 0.08 -0.14 -0.04 7.19 7.03 2d0kA1 ASN 23 H 0.32 0.15 0.07 -0.55 8.53 8.52 2d0kA1 ASN 23 HA 0.14 0.19 0.83 -0.75 4.76 5.17 2d0kA1 ASN 23 HB2 0.11 -0.04 0.20 -0.04 2.88 3.11 2d0kA1 ASN 23 HB3 0.07 0.11 0.12 -0.04 2.79 3.06 2d0kA1 ASN 23 HD21 0.02 0.02 -0.03 -0.04 7.03 7.00 2d0kA1 ASN 23 HD22 0.05 -0.02 0.09 -0.04 7.74 7.82 2d0kA1 LEU 24 H 0.19 0.26 -0.10 -0.55 8.37 8.17 2d0kA1 LEU 24 HA -0.03 0.23 1.06 -0.75 4.35 4.85 2d0kA1 LEU 24 HB2 -0.08 0.07 0.08 -0.04 1.64 1.67 2d0kA1 LEU 24 HB3 -0.34 -0.10 0.08 -0.04 1.64 1.23 2d0kA1 LEU 24 HG -0.05 -0.09 -0.37 -0.04 1.64 1.09 2d0kA1 LEU 24 HD13 -0.74 0.03 -0.14 -0.04 0.93 0.03 2d0kA1 LEU 24 HD23 -0.18 0.03 -0.05 -0.04 0.89 0.65 2d0kA1 PRO 25 HA 0.03 0.09 0.47 -0.51 4.44 4.52 2d0kA1 PRO 25 HB2 0.03 0.05 -0.02 -0.04 2.28 2.30 2d0kA1 PRO 25 HB3 0.03 0.09 0.08 -0.04 2.02 2.18 2d0kA1 PRO 25 HG2 0.02 -0.09 -0.06 -0.04 2.03 1.87 2d0kA1 PRO 25 HG3 0.03 0.14 0.02 -0.04 2.03 2.18 2d0kA1 PRO 25 HD2 0.03 0.34 -0.03 -0.04 3.68 3.98 2d0kA1 PRO 25 HD3 0.04 0.12 -0.09 -0.04 3.65 3.68 2d0kA1 ALA 26 H -0.04 0.13 -0.35 -0.55 8.40 7.59 2d0kA1 ALA 26 HA 0.06 0.11 0.29 -0.75 4.34 4.05 2d0kA1 ALA 26 HB3 -0.03 0.02 -0.02 -0.04 1.41 1.35 2d0kA1 ASP 27 H -0.11 0.23 -0.34 -0.55 8.40 7.64 2d0kA1 ASP 27 HA 0.23 0.10 0.44 -0.75 4.63 4.64 2d0kA1 ASP 27 HB2 -0.23 -0.03 -0.01 -0.04 2.71 2.40 2d0kA1 ASP 27 HB3 -0.08 0.15 0.09 -0.04 2.70 2.81 2d0kA1 LEU 28 H 0.05 0.28 -0.15 -0.55 8.37 8.00 2d0kA1 LEU 28 HA 0.10 0.06 0.41 -0.75 4.35 4.17 2d0kA1 LEU 28 HB2 0.04 0.00 0.18 -0.04 1.64 1.82 2d0kA1 LEU 28 HB3 0.05 0.04 -0.05 -0.04 1.64 1.64 2d0kA1 LEU 28 HG 0.01 0.02 0.00 -0.04 1.64 1.63 2d0kA1 LEU 28 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 2d0kA1 LEU 28 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2d0kA1 ALA 29 H 0.09 0.47 -0.19 -0.55 8.40 8.22 2d0kA1 ALA 29 HA 0.04 0.05 0.41 -0.75 4.34 4.09 2d0kA1 ALA 29 HB3 0.06 0.03 0.04 -0.04 1.41 1.50 2d0kA1 TRP 30 H 0.22 0.35 -0.27 -0.55 7.97 7.72 2d0kA1 TRP 30 HA -0.21 0.03 0.37 -0.75 4.62 4.06 2d0kA1 TRP 30 HB2 -0.68 -0.02 0.07 -0.04 3.23 2.56 2d0kA1 TRP 30 HB3 -0.24 0.07 0.19 -0.04 3.23 3.21 2d0kA1 TRP 30 HD1 -0.03 0.04 -0.16 -0.04 7.22 7.03 2d0kA1 TRP 30 HE1 0.06 0.01 -0.23 -0.04 10.20 10.00 2d0kA1 TRP 30 HE3 -0.48 -0.01 -0.04 -0.04 7.59 7.03 2d0kA1 TRP 30 HZ2 0.19 0.03 -0.09 -0.04 7.44 7.53 2d0kA1 TRP 30 HZ3 -0.12 0.00 -0.09 -0.04 7.13 6.88 2d0kA1 TRP 30 HH2 0.09 -0.00 -0.17 -0.04 7.19 7.07 2d0kA1 PHE 31 H 0.30 0.51 -0.23 -0.55 8.34 8.36 2d0kA1 PHE 31 HA -0.31 0.01 0.31 -0.75 4.62 3.88 2d0kA1 PHE 31 HB2 0.05 -0.03 0.04 -0.04 3.15 3.18 2d0kA1 PHE 31 HB3 -0.02 0.11 0.17 -0.04 3.06 3.27 2d0kA1 PHE 31 HD2 -0.08 0.00 -0.10 -0.04 7.28 7.07 2d0kA1 PHE 31 HE2 -0.08 0.01 -0.08 -0.04 7.38 7.18 2d0kA1 PHE 31 HZ -0.12 -0.01 -0.07 -0.04 7.32 7.08 2d0kA1 LYS 32 H 0.03 0.53 -0.15 -0.55 8.42 8.28 2d0kA1 LYS 32 HA -0.34 0.03 0.35 -0.75 4.32 3.60 2d0kA1 LYS 32 HB2 -0.04 0.05 0.16 -0.04 1.87 2.00 2d0kA1 LYS 32 HB3 -0.09 -0.02 -0.04 -0.04 1.79 1.59 2d0kA1 LYS 32 HG2 0.00 -0.01 -0.00 -0.04 1.46 1.41 2d0kA1 LYS 32 HG3 0.13 0.07 0.04 -0.04 1.46 1.66 2d0kA1 LYS 32 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 2d0kA1 LYS 32 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.59 2d0kA1 LYS 32 HE2 0.06 0.02 -0.42 -0.04 2.99 2.60 2d0kA1 LYS 32 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 2d0kA1 ARG 33 H -0.19 0.56 -0.11 -0.55 8.46 8.17 2d0kA1 ARG 33 HA -0.19 0.01 0.36 -0.75 4.34 3.76 2d0kA1 ARG 33 HB2 -0.12 0.04 0.11 -0.04 1.90 1.89 2d0kA1 ARG 33 HB3 -0.26 0.05 0.05 -0.04 1.80 1.59 2d0kA1 ARG 33 HG2 -0.16 0.02 -0.07 -0.04 1.67 1.42 2d0kA1 ARG 33 HG3 -0.12 -0.02 0.05 -0.04 1.67 1.54 2d0kA1 ARG 33 HD2 -0.04 -0.03 -0.03 -0.04 3.22 3.08 2d0kA1 ARG 33 HD3 -0.06 -0.02 -0.04 -0.04 3.22 3.06 2d0kA1 ASN 34 H -0.59 0.39 -0.30 -0.55 8.53 7.48 2d0kA1 ASN 34 HA -0.45 0.08 0.53 -0.75 4.76 4.16 2d0kA1 ASN 34 HB2 -0.98 0.07 0.08 -0.04 2.88 2.00 2d0kA1 ASN 34 HB3 -0.99 -0.04 -0.04 -0.04 2.79 1.67 2d0kA1 ASN 34 HD21 -2.72 -0.14 -0.06 -0.04 7.03 4.07 2d0kA1 ASN 34 HD22 -1.81 0.24 -0.08 -0.04 7.74 6.05 2d0kA1 THR 35 H -0.78 0.38 -0.13 -0.55 8.28 7.20 2d0kA1 THR 35 HA -0.90 0.16 0.58 -0.75 4.39 3.47 2d0kA1 THR 35 HB -0.64 -0.05 -0.00 -0.04 4.32 3.59 2d0kA1 THR 35 HG23 -1.44 -0.03 -0.09 -0.04 1.22 -0.37 2d0kA1 LEU 36 H -0.36 0.34 -0.21 -0.55 8.37 7.59 2d0kA1 LEU 36 HA -0.19 -0.07 0.36 -0.75 4.35 3.70 2d0kA1 LEU 36 HB2 -0.20 0.23 0.13 -0.04 1.64 1.75 2d0kA1 LEU 36 HB3 -0.14 -0.02 0.00 -0.04 1.64 1.44 2d0kA1 LEU 36 HG -0.09 -0.02 -0.02 -0.04 1.64 1.47 2d0kA1 LEU 36 HD13 -0.12 -0.01 -0.03 -0.04 0.93 0.73 2d0kA1 LEU 36 HD23 -0.09 -0.04 -0.06 -0.04 0.89 0.66 2d0kA1 ASN 37 H -0.10 0.14 0.15 -0.55 8.53 8.17 2d0kA1 ASN 37 HA -0.06 0.34 0.51 -0.75 4.76 4.80 2d0kA1 ASN 37 HB2 -0.06 0.16 -0.06 -0.04 2.88 2.87 2d0kA1 ASN 37 HB3 -0.04 -0.08 0.21 -0.04 2.79 2.84 2d0kA1 ASN 37 HD21 -0.05 -0.07 -0.07 -0.04 7.03 6.79 2d0kA1 ASN 37 HD22 -0.07 0.09 -0.21 -0.04 7.74 7.52 2d0kA1 LYS 38 H -0.09 0.36 -0.06 -0.55 8.42 8.07 2d0kA1 LYS 38 HA -0.02 0.15 0.96 -0.75 4.32 4.66 2d0kA1 LYS 38 HB2 0.01 -0.00 -0.01 -0.04 1.87 1.82 2d0kA1 LYS 38 HB3 0.07 0.19 0.17 -0.04 1.79 2.18 2d0kA1 LYS 38 HG2 -0.01 -0.05 -0.11 -0.04 1.46 1.25 2d0kA1 LYS 38 HG3 -0.06 0.22 -0.40 -0.04 1.46 1.18 2d0kA1 LYS 38 HD2 0.15 0.11 -0.01 -0.04 1.69 1.91 2d0kA1 LYS 38 HD3 0.19 -0.00 -0.07 -0.04 1.68 1.76 2d0kA1 LYS 38 HE2 0.10 -0.10 -0.03 -0.04 2.99 2.91 2d0kA1 LYS 38 HE3 0.01 -0.10 -0.02 -0.04 2.99 2.85 2d0kA1 PRO 39 HA -0.02 0.01 0.73 -0.51 4.44 4.65 2d0kA1 PRO 39 HB2 -0.02 -0.07 0.12 -0.04 2.28 2.27 2d0kA1 PRO 39 HB3 -0.04 0.03 0.17 -0.04 2.02 2.14 2d0kA1 PRO 39 HG2 -0.02 0.15 0.12 -0.04 2.03 2.24 2d0kA1 PRO 39 HG3 -0.02 -0.01 0.15 -0.04 2.03 2.11 2d0kA1 PRO 39 HD2 0.00 0.26 0.35 -0.04 3.68 4.25 2d0kA1 PRO 39 HD3 -0.01 0.12 0.30 -0.04 3.65 4.02 2d0kA1 VAL 40 H -0.01 0.62 0.35 -0.55 8.24 8.65 2d0kA1 VAL 40 HA 0.06 0.32 1.08 -0.75 4.13 4.84 2d0kA1 VAL 40 HB 0.14 -0.08 -0.05 -0.04 2.12 2.09 2d0kA1 VAL 40 HG13 -0.07 0.04 -0.15 -0.04 0.97 0.74 2d0kA1 VAL 40 HG23 0.14 -0.04 -0.05 -0.04 0.95 0.96 2d0kA1 ILE 41 H -0.00 0.81 0.46 -0.55 8.25 8.97 2d0kA1 ILE 41 HA -0.17 0.37 1.15 -0.75 4.18 4.77 2d0kA1 ILE 41 HB -0.35 -0.04 0.16 -0.04 1.89 1.61 2d0kA1 ILE 41 HG12 -0.14 0.02 -0.09 -0.04 1.49 1.24 2d0kA1 ILE 41 HG13 -0.12 0.05 -0.22 -0.04 1.21 0.87 2d0kA1 ILE 41 HG23 -0.23 -0.03 -0.08 -0.04 0.93 0.55 2d0kA1 ILE 41 HD13 -0.18 -0.00 -0.20 -0.04 0.88 0.45 2d0kA1 TYR 42 H -0.32 0.62 0.46 -0.55 8.29 8.50 2d0kA1 TYR 42 HA -0.08 0.21 0.62 -0.75 4.56 4.55 2d0kA1 TYR 42 HB2 -0.01 -0.14 0.07 -0.04 3.06 2.93 2d0kA1 TYR 42 HB3 -0.03 0.05 -0.06 -0.04 2.98 2.90 2d0kA1 TYR 42 HD2 0.02 -0.01 -0.38 -0.04 7.15 6.73 2d0kA1 TYR 42 HE2 0.14 -0.01 -0.16 -0.04 6.85 6.79 2d0kA1 GLY 43 H 0.16 0.23 0.36 -0.55 8.43 8.63 2d0kA1 GLY 43 HA2 0.04 0.40 0.95 -0.51 4.01 4.89 2d0kA1 GLY 43 HA3 0.12 -0.12 0.48 -0.51 4.01 3.98 2d0kA1 ARG 44 H 0.09 0.27 0.23 -0.55 8.46 8.50 2d0kA1 ARG 44 HA 0.22 0.14 0.30 -0.75 4.34 4.25 2d0kA1 ARG 44 HB2 0.06 0.04 0.21 -0.04 1.90 2.17 2d0kA1 ARG 44 HB3 -0.24 -0.06 0.13 -0.04 1.80 1.59 2d0kA1 ARG 44 HG2 -0.02 0.01 0.00 -0.04 1.67 1.63 2d0kA1 ARG 44 HG3 0.10 0.01 -0.06 -0.04 1.67 1.68 2d0kA1 ARG 44 HD2 0.43 -0.01 -0.01 -0.04 3.22 3.59 2d0kA1 ARG 44 HD3 0.19 -0.01 -0.00 -0.04 3.22 3.36 2d0kA1 HIS 45 H 0.05 0.03 -0.09 -0.55 8.41 7.85 2d0kA1 HIS 45 HA 0.12 0.16 0.44 -0.75 4.63 4.59 2d0kA1 HIS 45 HB2 0.07 -0.11 0.06 -0.04 3.26 3.24 2d0kA1 HIS 45 HB3 0.06 0.11 0.02 -0.04 3.20 3.34 2d0kA1 HIS 45 HD2 0.05 0.08 0.01 -0.04 6.97 7.07 2d0kA1 HIS 45 HE1 0.06 0.02 0.03 -0.04 7.75 7.82 2d0kA1 THR 46 H 0.23 0.07 -0.25 -0.55 8.28 7.78 2d0kA1 THR 46 HA 0.07 0.10 0.41 -0.75 4.39 4.22 2d0kA1 THR 46 HB 0.25 0.09 -0.02 -0.04 4.32 4.60 2d0kA1 THR 46 HG23 -0.17 0.05 -0.12 -0.04 1.22 0.93 2d0kA1 TRP 47 H 0.46 0.37 -0.25 -0.55 7.97 8.01 2d0kA1 TRP 47 HA 0.20 0.06 0.25 -0.75 4.62 4.37 2d0kA1 TRP 47 HB2 0.12 -0.01 -0.06 -0.04 3.23 3.25 2d0kA1 TRP 47 HB3 0.13 0.22 0.13 -0.04 3.23 3.67 2d0kA1 TRP 47 HD1 0.26 -0.01 -0.06 -0.04 7.22 7.37 2d0kA1 TRP 47 HE1 0.34 0.03 -0.09 -0.04 10.20 10.44 2d0kA1 TRP 47 HE3 0.20 -0.00 -0.21 -0.04 7.59 7.53 2d0kA1 TRP 47 HZ2 0.23 0.04 -0.07 -0.04 7.44 7.59 2d0kA1 TRP 47 HZ3 0.06 -0.03 -0.49 -0.04 7.13 6.63 2d0kA1 TRP 47 HH2 0.09 -0.04 -0.10 -0.04 7.19 7.09 2d0kA1 GLU 48 H 0.20 0.36 -0.20 -0.55 8.60 8.41 2d0kA1 GLU 48 HA -0.25 0.04 0.27 -0.75 4.29 3.59 2d0kA1 GLU 48 HB2 0.05 0.11 0.04 -0.04 2.09 2.25 2d0kA1 GLU 48 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.95 2d0kA1 GLU 48 HG2 0.16 0.40 0.17 -0.04 2.34 3.03 2d0kA1 GLU 48 HG3 0.06 -0.11 -0.01 -0.04 2.34 2.24 2d0kA1 SER 49 H 0.02 0.25 -0.36 -0.55 8.46 7.82 2d0kA1 SER 49 HA -0.05 0.03 0.50 -0.75 4.49 4.22 2d0kA1 SER 49 HB2 -0.04 -0.06 0.08 -0.04 3.95 3.89 2d0kA1 SER 49 HB3 0.01 -0.01 0.13 -0.04 3.93 4.01 2d0kA1 ILE 50 H -0.09 0.41 -0.10 -0.55 8.25 7.92 2d0kA1 ILE 50 HA -0.10 0.11 0.79 -0.75 4.18 4.23 2d0kA1 ILE 50 HB -0.08 -0.02 0.08 -0.04 1.89 1.82 2d0kA1 ILE 50 HG12 -0.02 0.06 0.08 -0.04 1.49 1.57 2d0kA1 ILE 50 HG13 -0.09 -0.06 -0.13 -0.04 1.21 0.89 2d0kA1 ILE 50 HG23 -0.12 0.03 -0.04 -0.04 0.93 0.76 2d0kA1 ILE 50 HD13 -0.02 -0.05 -0.10 -0.04 0.88 0.67 2d0kA1 GLY 51 H -0.37 0.76 0.06 -0.55 8.43 8.34 2d0kA1 GLY 51 HA2 -0.60 -0.03 0.32 -0.51 4.01 3.19 2d0kA1 GLY 51 HA3 -0.29 0.08 0.49 -0.51 4.01 3.78 2d0kA1 ARG 52 H -0.20 0.26 -0.57 -0.55 8.46 7.40 2d0kA1 ARG 52 HA -0.09 0.12 0.75 -0.75 4.34 4.37 2d0kA1 ARG 52 HB2 0.03 0.03 0.05 -0.04 1.90 1.98 2d0kA1 ARG 52 HB3 -0.05 -0.01 -0.09 -0.04 1.80 1.61 2d0kA1 ARG 52 HG2 -0.03 -0.06 -0.04 -0.04 1.67 1.49 2d0kA1 ARG 52 HG3 -0.08 0.10 -0.03 -0.04 1.67 1.62 2d0kA1 ARG 52 HD2 0.02 0.07 -0.40 -0.04 3.22 2.87 2d0kA1 ARG 52 HD3 0.02 -0.00 -0.08 -0.04 3.22 3.11 2d0kA1 PRO 53 HA 0.36 0.01 0.40 -0.51 4.44 4.70 2d0kA1 PRO 53 HB2 0.11 0.16 -0.06 -0.04 2.28 2.45 2d0kA1 PRO 53 HB3 0.18 -0.03 -0.01 -0.04 2.02 2.12 2d0kA1 PRO 53 HG2 0.11 0.03 -0.01 -0.04 2.03 2.12 2d0kA1 PRO 53 HG3 0.15 0.01 -0.00 -0.04 2.03 2.14 2d0kA1 PRO 53 HD2 0.18 0.09 0.18 -0.04 3.68 4.09 2d0kA1 PRO 53 HD3 0.49 0.07 0.06 -0.04 3.65 4.23 2d0kA1 LEU 54 H 0.15 0.07 0.09 -0.55 8.37 8.13 2d0kA1 LEU 54 HA 0.04 0.14 0.63 -0.75 4.35 4.41 2d0kA1 LEU 54 HB2 0.05 -0.04 0.07 -0.04 1.64 1.68 2d0kA1 LEU 54 HB3 0.01 0.09 -0.03 -0.04 1.64 1.67 2d0kA1 LEU 54 HG 0.00 -0.04 -0.03 -0.04 1.64 1.53 2d0kA1 LEU 54 HD13 0.03 -0.00 -0.07 -0.04 0.93 0.85 2d0kA1 LEU 54 HD23 0.04 0.02 -0.03 -0.04 0.89 0.87 2d0kA1 PRO 55 HA 0.01 0.01 0.42 -0.51 4.44 4.37 2d0kA1 PRO 55 HB2 -0.01 0.01 -0.00 -0.04 2.28 2.24 2d0kA1 PRO 55 HB3 -0.00 -0.00 0.05 -0.04 2.02 2.03 2d0kA1 PRO 55 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 2d0kA1 PRO 55 HG3 0.01 0.08 0.06 -0.04 2.03 2.15 2d0kA1 PRO 55 HD2 0.01 0.08 0.16 -0.04 3.68 3.88 2d0kA1 PRO 55 HD3 0.02 0.23 0.30 -0.04 3.65 4.17 2d0kA1 GLY 56 H -0.01 0.12 0.16 -0.55 8.43 8.15 2d0kA1 GLY 56 HA2 -0.02 0.00 0.34 -0.51 4.01 3.82 2d0kA1 GLY 56 HA3 -0.03 0.03 0.41 -0.51 4.01 3.90 2d0kA1 ARG 57 H -0.02 0.25 -0.41 -0.55 8.46 7.73 2d0kA1 ARG 57 HA -0.04 0.18 0.80 -0.75 4.34 4.52 2d0kA1 ARG 57 HB2 -0.03 -0.02 -0.17 -0.04 1.90 1.64 2d0kA1 ARG 57 HB3 -0.03 0.02 -0.05 -0.04 1.80 1.70 2d0kA1 ARG 57 HG2 -0.11 0.35 0.12 -0.04 1.67 1.99 2d0kA1 ARG 57 HG3 -0.10 -0.21 -0.23 -0.04 1.67 1.09 2d0kA1 ARG 57 HD2 -0.14 -0.10 -0.14 -0.04 3.22 2.79 2d0kA1 ARG 57 HD3 -0.26 0.07 -0.38 -0.04 3.22 2.61 2d0kA1 LYS 58 H -0.03 0.31 -0.06 -0.55 8.42 8.09 2d0kA1 LYS 58 HA -0.04 0.10 0.76 -0.75 4.32 4.39 2d0kA1 LYS 58 HB2 -0.03 0.03 0.02 -0.04 1.87 1.85 2d0kA1 LYS 58 HB3 -0.04 -0.04 0.20 -0.04 1.79 1.88 2d0kA1 LYS 58 HG2 -0.07 -0.02 -0.21 -0.04 1.46 1.12 2d0kA1 LYS 58 HG3 -0.05 -0.02 0.00 -0.04 1.46 1.35 2d0kA1 LYS 58 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.60 2d0kA1 LYS 58 HD3 -0.04 0.06 0.07 -0.04 1.68 1.73 2d0kA1 LYS 58 HE2 -0.05 0.08 0.01 -0.04 2.99 2.99 2d0kA1 LYS 58 HE3 -0.04 -0.12 -0.01 -0.04 2.99 2.78 2d0kA1 ASN 59 H -0.06 0.23 0.17 -0.55 8.53 8.33 2d0kA1 ASN 59 HA -0.05 0.22 0.78 -0.75 4.76 4.96 2d0kA1 ASN 59 HB2 -0.11 -0.01 0.19 -0.04 2.88 2.91 2d0kA1 ASN 59 HB3 -0.16 -0.04 -0.04 -0.04 2.79 2.51 2d0kA1 ASN 59 HD21 0.05 0.29 0.01 -0.04 7.03 7.34 2d0kA1 ASN 59 HD22 0.01 0.04 -0.14 -0.04 7.74 7.60 2d0kA1 ILE 60 H -0.26 0.73 0.39 -0.55 8.25 8.56 2d0kA1 ILE 60 HA -0.35 0.18 0.96 -0.75 4.18 4.21 2d0kA1 ILE 60 HB -0.18 -0.01 0.10 -0.04 1.89 1.76 2d0kA1 ILE 60 HG12 -0.13 0.00 -0.24 -0.04 1.49 1.08 2d0kA1 ILE 60 HG13 -0.13 -0.01 -0.51 -0.04 1.21 0.52 2d0kA1 ILE 60 HG23 -0.13 -0.00 -0.14 -0.04 0.93 0.61 2d0kA1 ILE 60 HD13 -0.07 0.04 -0.23 -0.04 0.88 0.59 2d0kA1 ILE 61 H -0.66 0.91 0.31 -0.55 8.25 8.26 2d0kA1 ILE 61 HA -0.62 0.31 1.19 -0.75 4.18 4.30 2d0kA1 ILE 61 HB -1.64 0.01 0.05 -0.04 1.89 0.26 2d0kA1 ILE 61 HG12 -1.40 0.03 -0.25 -0.04 1.49 -0.17 2d0kA1 ILE 61 HG13 -1.20 -0.02 -0.35 -0.04 1.21 -0.39 2d0kA1 ILE 61 HG23 -0.48 -0.02 -0.38 -0.04 0.93 0.01 2d0kA1 ILE 61 HD13 -1.62 -0.01 -0.20 -0.04 0.88 -0.99 2d0kA1 LEU 62 H -0.17 0.60 0.30 -0.55 8.37 8.56 2d0kA1 LEU 62 HA 0.01 0.15 0.60 -0.75 4.35 4.34 2d0kA1 LEU 62 HB2 0.07 0.04 -0.04 -0.04 1.64 1.66 2d0kA1 LEU 62 HB3 0.06 -0.07 0.08 -0.04 1.64 1.67 2d0kA1 LEU 62 HG 0.07 -0.05 -0.33 -0.04 1.64 1.29 2d0kA1 LEU 62 HD13 0.06 0.07 -0.50 -0.04 0.93 0.52 2d0kA1 LEU 62 HD23 0.18 -0.02 -0.17 -0.04 0.89 0.84 2d0kA1 SER 63 H 0.10 0.90 0.35 -0.55 8.46 9.26 2d0kA1 SER 63 HA 0.09 -0.06 0.85 -0.75 4.49 4.62 2d0kA1 SER 63 HB2 0.28 -0.08 -0.22 -0.04 3.95 3.89 2d0kA1 SER 63 HB3 0.33 0.18 0.00 -0.04 3.93 4.40 2d0kA1 SER 64 H 0.06 0.06 0.18 -0.55 8.46 8.20 2d0kA1 SER 64 HA 0.03 0.15 0.64 -0.75 4.49 4.56 2d0kA1 SER 64 HB2 0.02 0.03 0.10 -0.04 3.95 4.06 2d0kA1 SER 64 HB3 0.03 0.01 0.12 -0.04 3.93 4.05 2d0kA1 GLN 65 H 0.03 -0.10 -0.08 -0.55 8.47 7.77 2d0kA1 GLN 65 HA -0.03 0.14 0.56 -0.75 4.36 4.28 2d0kA1 GLN 65 HB2 -0.02 -0.04 0.01 -0.04 2.15 2.06 2d0kA1 GLN 65 HB3 -0.05 0.11 0.03 -0.04 2.02 2.07 2d0kA1 GLN 65 HG2 0.01 -0.16 0.02 -0.04 2.40 2.24 2d0kA1 GLN 65 HG3 0.00 -0.01 0.02 -0.04 2.39 2.36 2d0kA1 GLN 65 HE21 -0.01 0.00 0.00 -0.04 6.97 6.93 2d0kA1 GLN 65 HE22 -0.02 0.03 0.00 -0.04 7.69 7.67 2d0kA1 PRO 66 HA -0.17 0.03 0.36 -0.51 4.44 4.16 2d0kA1 PRO 66 HB2 -0.17 0.02 -0.02 -0.04 2.28 2.06 2d0kA1 PRO 66 HB3 -0.15 0.04 0.07 -0.04 2.02 1.93 2d0kA1 PRO 66 HG2 -0.08 0.02 0.07 -0.04 2.03 2.00 2d0kA1 PRO 66 HG3 -0.07 0.06 0.07 -0.04 2.03 2.05 2d0kA1 PRO 66 HD2 -0.08 0.07 0.17 -0.04 3.68 3.79 2d0kA1 PRO 66 HD3 -0.05 0.16 0.25 -0.04 3.65 3.96 2d0kA1 GLY 67 H -0.44 0.09 0.13 -0.55 8.43 7.66 2d0kA1 GLY 67 HA2 -2.46 0.04 0.42 -0.51 4.01 1.51 2d0kA1 GLY 67 HA3 -1.95 0.04 0.31 -0.51 4.01 1.91 2d0kA1 THR 68 H -1.43 0.14 0.05 -0.55 8.28 6.49 2d0kA1 THR 68 HA -0.23 0.19 0.84 -0.75 4.39 4.43 2d0kA1 THR 68 HB -0.18 0.05 -0.06 -0.04 4.32 4.09 2d0kA1 THR 68 HG23 0.07 -0.00 0.06 -0.04 1.22 1.30 2d0kA1 ASP 69 H -0.09 0.33 -0.16 -0.55 8.40 7.93 2d0kA1 ASP 69 HA 0.19 0.05 0.40 -0.75 4.63 4.52 2d0kA1 ASP 69 HB2 0.61 0.23 -0.25 -0.04 2.71 3.27 2d0kA1 ASP 69 HB3 0.43 -0.05 -0.13 -0.04 2.70 2.91 2d0kA1 ASP 70 H 0.14 0.14 0.16 -0.55 8.40 8.29 2d0kA1 ASP 70 HA 0.12 0.28 0.89 -0.75 4.63 5.17 2d0kA1 ASP 70 HB2 0.05 0.05 0.12 -0.04 2.71 2.90 2d0kA1 ASP 70 HB3 0.06 -0.01 0.02 -0.04 2.70 2.73 2d0kA1 ARG 71 H 0.13 -0.03 0.03 -0.55 8.46 8.04 2d0kA1 ARG 71 HA 0.04 0.16 0.60 -0.75 4.34 4.39 2d0kA1 ARG 71 HB2 0.15 -0.01 0.06 -0.04 1.90 2.05 2d0kA1 ARG 71 HB3 0.08 0.05 0.09 -0.04 1.80 1.98 2d0kA1 ARG 71 HG2 0.07 0.05 0.02 -0.04 1.67 1.76 2d0kA1 ARG 71 HG3 0.11 -0.15 0.06 -0.04 1.67 1.65 2d0kA1 ARG 71 HD2 0.10 0.04 0.03 -0.04 3.22 3.35 2d0kA1 ARG 71 HD3 0.09 -0.00 0.03 -0.04 3.22 3.29 2d0kA1 VAL 72 H -0.03 0.01 -0.28 -0.55 8.24 7.39 2d0kA1 VAL 72 HA -0.19 0.25 0.89 -0.75 4.13 4.32 2d0kA1 VAL 72 HB -0.69 0.07 -0.07 -0.04 2.12 1.38 2d0kA1 VAL 72 HG13 -0.22 -0.02 -0.19 -0.04 0.97 0.50 2d0kA1 VAL 72 HG23 -1.19 -0.04 -0.29 -0.04 0.95 -0.60 2d0kA1 THR 73 H -0.35 0.77 0.30 -0.55 8.28 8.45 2d0kA1 THR 73 HA -0.10 0.13 0.83 -0.75 4.39 4.50 2d0kA1 THR 73 HB -0.19 -0.00 0.17 -0.04 4.32 4.25 2d0kA1 THR 73 HG23 -0.06 -0.01 -0.10 -0.04 1.22 1.01 2d0kA1 TRP 74 H 0.14 0.20 0.18 -0.55 7.97 7.94 2d0kA1 TRP 74 HA -0.19 0.26 1.07 -0.75 4.62 5.01 2d0kA1 TRP 74 HB2 -0.11 -0.02 0.18 -0.04 3.23 3.24 2d0kA1 TRP 74 HB3 -0.12 0.05 0.04 -0.04 3.23 3.16 2d0kA1 TRP 74 HD1 -0.15 0.14 0.01 -0.04 7.22 7.18 2d0kA1 TRP 74 HE1 -0.24 0.12 -0.08 -0.04 10.20 9.96 2d0kA1 TRP 74 HE3 -0.19 0.13 -0.07 -0.04 7.59 7.41 2d0kA1 TRP 74 HZ2 -0.59 0.07 -0.23 -0.04 7.44 6.65 2d0kA1 TRP 74 HZ3 -0.22 -0.06 -0.13 -0.04 7.13 6.68 2d0kA1 TRP 74 HH2 -0.64 0.03 -0.10 -0.04 7.19 6.44 2d0kA1 VAL 75 H 0.02 0.72 0.34 -0.55 8.24 8.77 2d0kA1 VAL 75 HA 0.05 0.18 0.92 -0.75 4.13 4.52 2d0kA1 VAL 75 HB 0.02 -0.22 -0.04 -0.04 2.12 1.84 2d0kA1 VAL 75 HG13 -0.02 0.04 -0.36 -0.04 0.97 0.59 2d0kA1 VAL 75 HG23 -0.02 -0.00 -0.23 -0.04 0.95 0.65 2d0kA1 LYS 76 H 0.03 0.07 0.16 -0.55 8.42 8.13 2d0kA1 LYS 76 HA 0.05 0.43 0.90 -0.75 4.32 4.95 2d0kA1 LYS 76 HB2 0.02 -0.06 0.09 -0.04 1.87 1.89 2d0kA1 LYS 76 HB3 0.02 -0.03 0.07 -0.04 1.79 1.81 2d0kA1 LYS 76 HG2 0.02 0.16 0.05 -0.04 1.46 1.65 2d0kA1 LYS 76 HG3 0.03 -0.01 -0.16 -0.04 1.46 1.28 2d0kA1 LYS 76 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2d0kA1 LYS 76 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 2d0kA1 LYS 76 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2d0kA1 LYS 76 HE3 -0.00 0.11 0.00 -0.04 2.99 3.06 2d0kA1 SER 77 H 0.03 0.06 0.07 -0.55 8.46 8.07 2d0kA1 SER 77 HA 0.01 0.27 0.71 -0.75 4.49 4.73 2d0kA1 SER 77 HB2 -0.01 -0.03 0.16 -0.04 3.95 4.03 2d0kA1 SER 77 HB3 0.01 0.16 -0.16 -0.04 3.93 3.90 2d0kA1 VAL 78 H -0.04 0.23 0.13 -0.55 8.24 8.01 2d0kA1 VAL 78 HA 0.05 0.14 0.45 -0.75 4.13 4.02 2d0kA1 VAL 78 HB -0.15 -0.04 0.14 -0.04 2.12 2.03 2d0kA1 VAL 78 HG13 -0.62 0.06 -0.11 -0.04 0.97 0.25 2d0kA1 VAL 78 HG23 -0.27 0.02 0.02 -0.04 0.95 0.68 2d0kA1 ASP 79 H -0.02 0.10 -0.00 -0.55 8.40 7.93 2d0kA1 ASP 79 HA 0.02 0.17 0.35 -0.75 4.63 4.41 2d0kA1 ASP 79 HB2 -0.00 -0.08 0.06 -0.04 2.71 2.65 2d0kA1 ASP 79 HB3 0.00 0.09 -0.02 -0.04 2.70 2.73 2d0kA1 GLU 80 H 0.02 -0.03 -0.41 -0.55 8.60 7.63 2d0kA1 GLU 80 HA 0.02 0.14 0.42 -0.75 4.29 4.11 2d0kA1 GLU 80 HB2 0.01 -0.02 0.06 -0.04 2.09 2.11 2d0kA1 GLU 80 HB3 0.02 -0.08 0.05 -0.04 1.99 1.95 2d0kA1 GLU 80 HG2 0.01 0.08 -0.04 -0.04 2.34 2.35 2d0kA1 GLU 80 HG3 0.01 0.06 0.06 -0.04 2.34 2.43 2d0kA1 ALA 81 H 0.07 0.30 -0.33 -0.55 8.40 7.89 2d0kA1 ALA 81 HA 0.01 0.04 0.37 -0.75 4.34 4.01 2d0kA1 ALA 81 HB3 0.15 0.04 0.03 -0.04 1.41 1.58 2d0kA1 ILE 82 H 0.10 0.41 -0.17 -0.55 8.25 8.04 2d0kA1 ILE 82 HA 0.06 0.11 0.42 -0.75 4.18 4.02 2d0kA1 ILE 82 HB 0.07 0.03 0.10 -0.04 1.89 2.05 2d0kA1 ILE 82 HG12 0.22 0.04 -0.04 -0.04 1.49 1.67 2d0kA1 ILE 82 HG13 0.30 0.04 0.01 -0.04 1.21 1.52 2d0kA1 ILE 82 HG23 0.05 0.01 -0.09 -0.04 0.93 0.87 2d0kA1 ILE 82 HD13 0.14 -0.02 -0.07 -0.04 0.88 0.88 2d0kA1 ALA 83 H 0.03 0.27 -0.27 -0.55 8.40 7.88 2d0kA1 ALA 83 HA 0.01 0.09 0.42 -0.75 4.34 4.11 2d0kA1 ALA 83 HB3 0.01 -0.00 0.07 -0.04 1.41 1.45 2d0kA1 ALA 84 H 0.00 0.44 -0.18 -0.55 8.40 8.12 2d0kA1 ALA 84 HA -0.02 0.01 0.37 -0.75 4.34 3.95 2d0kA1 ALA 84 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.36 2d0kA1 ALA 85 H -0.01 0.20 -0.67 -0.55 8.40 7.37 2d0kA1 ALA 85 HA -0.04 0.00 0.46 -0.75 4.34 4.01 2d0kA1 ALA 85 HB3 -0.02 0.05 0.03 -0.04 1.41 1.43 2d0kA1 GLY 86 H -0.01 0.24 -0.23 -0.55 8.43 7.89 2d0kA1 GLY 86 HA2 -0.01 0.00 0.25 -0.51 4.01 3.74 2d0kA1 GLY 86 HA3 -0.01 0.13 0.60 -0.51 4.01 4.22 2d0kA1 ASP 87 H -0.01 0.11 0.04 -0.55 8.40 7.99 2d0kA1 ASP 87 HA -0.00 0.21 0.73 -0.75 4.63 4.81 2d0kA1 ASP 87 HB2 -0.00 -0.05 0.09 -0.04 2.71 2.70 2d0kA1 ASP 87 HB3 -0.01 -0.03 0.22 -0.04 2.70 2.84 2d0kA1 VAL 88 H -0.01 0.40 -0.35 -0.55 8.24 7.73 2d0kA1 VAL 88 HA -0.01 0.13 0.81 -0.75 4.13 4.30 2d0kA1 VAL 88 HB -0.01 0.01 0.09 -0.04 2.12 2.16 2d0kA1 VAL 88 HG13 -0.01 -0.03 -0.09 -0.04 0.97 0.80 2d0kA1 VAL 88 HG23 -0.02 0.02 -0.23 -0.04 0.95 0.69 2d0kA1 PRO 89 HA -0.01 0.08 0.49 -0.51 4.44 4.48 2d0kA1 PRO 89 HB2 -0.01 0.03 0.09 -0.04 2.28 2.35 2d0kA1 PRO 89 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 2d0kA1 PRO 89 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 2d0kA1 PRO 89 HG3 -0.01 0.00 0.07 -0.04 2.03 2.06 2d0kA1 PRO 89 HD2 -0.01 0.13 0.23 -0.04 3.68 3.98 2d0kA1 PRO 89 HD3 -0.01 0.10 0.25 -0.04 3.65 3.95 2d0kA1 GLU 90 H -0.02 0.12 -0.03 -0.55 8.60 8.12 2d0kA1 GLU 90 HA -0.08 0.47 0.97 -0.75 4.29 4.90 2d0kA1 GLU 90 HB2 -0.05 -0.05 -0.24 -0.04 2.09 1.71 2d0kA1 GLU 90 HB3 -0.03 -0.03 0.00 -0.04 1.99 1.90 2d0kA1 GLU 90 HG2 -0.56 -0.02 -0.30 -0.04 2.34 1.41 2d0kA1 GLU 90 HG3 -0.25 0.09 -0.05 -0.04 2.34 2.09 2d0kA1 ILE 91 H -0.14 0.67 0.29 -0.55 8.25 8.53 2d0kA1 ILE 91 HA -0.02 0.22 0.91 -0.75 4.18 4.53 2d0kA1 ILE 91 HB -0.06 -0.04 0.03 -0.04 1.89 1.78 2d0kA1 ILE 91 HG12 -0.02 0.01 -0.13 -0.04 1.49 1.30 2d0kA1 ILE 91 HG13 -0.03 -0.03 -0.50 -0.04 1.21 0.60 2d0kA1 ILE 91 HG23 -0.06 -0.03 -0.19 -0.04 0.93 0.62 2d0kA1 ILE 91 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.73 2d0kA1 PHE 92 H 0.14 0.66 0.29 -0.55 8.34 8.87 2d0kA1 PHE 92 HA -0.05 0.30 1.07 -0.75 4.62 5.18 2d0kA1 PHE 92 HB2 -0.14 0.12 0.12 -0.04 3.15 3.21 2d0kA1 PHE 92 HB3 -0.09 -0.08 -0.12 -0.04 3.06 2.73 2d0kA1 PHE 92 HD2 -0.17 0.02 -0.21 -0.04 7.28 6.88 2d0kA1 PHE 92 HE2 -0.70 0.04 -0.15 -0.04 7.38 6.52 2d0kA1 PHE 92 HZ -1.03 -0.04 -0.14 -0.04 7.32 6.08 2d0kA1 VAL 93 H 0.12 0.65 0.45 -0.55 8.24 8.91 2d0kA1 VAL 93 HA -0.09 0.13 0.97 -0.75 4.13 4.39 2d0kA1 VAL 93 HB 0.11 0.00 0.25 -0.04 2.12 2.45 2d0kA1 VAL 93 HG13 -0.05 -0.05 -0.13 -0.04 0.97 0.70 2d0kA1 VAL 93 HG23 -0.50 0.02 -0.09 -0.04 0.95 0.34 2d0kA1 ILE 94 H 0.09 0.77 0.32 -0.55 8.25 8.88 2d0kA1 ILE 94 HA 0.33 0.32 1.17 -0.75 4.18 5.25 2d0kA1 ILE 94 HB 0.22 -0.03 0.17 -0.04 1.89 2.20 2d0kA1 ILE 94 HG12 0.18 0.11 -0.13 -0.04 1.49 1.60 2d0kA1 ILE 94 HG13 0.01 -0.08 -0.17 -0.04 1.21 0.94 2d0kA1 ILE 94 HG23 0.21 0.02 -0.20 -0.04 0.93 0.92 2d0kA1 ILE 94 HD13 -0.21 -0.01 -0.10 -0.04 0.88 0.52 2d0kA1 GLY 95 H -0.27 0.11 -0.01 -0.55 8.43 7.71 2d0kA1 GLY 95 HA2 -1.26 0.07 0.34 -0.51 4.01 2.64 2d0kA1 GLY 95 HA3 -0.35 0.24 1.00 -0.51 4.01 4.40 2d0kA1 GLY 96 H 0.00 -0.07 0.13 -0.55 8.43 7.95 2d0kA1 GLY 96 HA2 -0.19 0.29 0.39 -0.51 4.01 3.99 2d0kA1 GLY 96 HA3 -0.03 0.07 0.36 -0.51 4.01 3.90 2d0kA1 GLY 97 H 0.04 0.21 0.10 -0.55 8.43 8.24 2d0kA1 GLY 97 HA2 0.24 0.18 0.30 -0.51 4.01 4.21 2d0kA1 GLY 97 HA3 0.10 0.12 0.32 -0.51 4.01 4.03 2d0kA1 ARG 98 H 0.03 0.06 -0.07 -0.55 8.46 7.93 2d0kA1 ARG 98 HA 0.05 0.16 0.47 -0.75 4.34 4.28 2d0kA1 ARG 98 HB2 0.04 0.03 0.10 -0.04 1.90 2.02 2d0kA1 ARG 98 HB3 0.06 -0.07 0.02 -0.04 1.80 1.77 2d0kA1 ARG 98 HG2 0.05 0.01 -0.09 -0.04 1.67 1.60 2d0kA1 ARG 98 HG3 0.04 0.05 0.07 -0.04 1.67 1.79 2d0kA1 ARG 98 HD2 0.04 0.02 0.02 -0.04 3.22 3.26 2d0kA1 ARG 98 HD3 0.07 -0.05 -0.01 -0.04 3.22 3.20 2d0kA1 VAL 99 H 0.02 0.04 -0.41 -0.55 8.24 7.34 2d0kA1 VAL 99 HA 0.16 0.09 0.45 -0.75 4.13 4.08 2d0kA1 VAL 99 HB -0.09 0.01 -0.39 -0.04 2.12 1.61 2d0kA1 VAL 99 HG13 0.14 0.04 -0.21 -0.04 0.97 0.90 2d0kA1 VAL 99 HG23 0.09 -0.03 -0.06 -0.04 0.95 0.91 2d0kA1 TYR 100 H -0.02 0.54 -0.05 -0.55 8.29 8.21 2d0kA1 TYR 100 HA 0.09 0.05 0.29 -0.75 4.56 4.24 2d0kA1 TYR 100 HB2 -0.14 0.10 0.12 -0.04 3.06 3.09 2d0kA1 TYR 100 HB3 -0.41 0.03 -0.03 -0.04 2.98 2.53 2d0kA1 TYR 100 HD2 0.07 -0.02 -0.12 -0.04 7.15 7.03 2d0kA1 TYR 100 HE2 0.20 0.12 -0.06 -0.04 6.85 7.06 2d0kA1 GLU 101 H 0.10 0.33 -0.35 -0.55 8.60 8.14 2d0kA1 GLU 101 HA 0.02 0.04 0.43 -0.75 4.29 4.03 2d0kA1 GLU 101 HB2 0.05 0.06 0.21 -0.04 2.09 2.36 2d0kA1 GLU 101 HB3 0.04 0.02 -0.01 -0.04 1.99 2.00 2d0kA1 GLU 101 HG2 0.03 -0.00 0.03 -0.04 2.34 2.35 2d0kA1 GLU 101 HG3 0.02 -0.01 0.07 -0.04 2.34 2.37 2d0kA1 GLN 102 H 0.07 0.33 -0.16 -0.55 8.47 8.16 2d0kA1 GLN 102 HA -0.06 0.06 0.50 -0.75 4.36 4.11 2d0kA1 GLN 102 HB2 -0.11 0.06 0.09 -0.04 2.15 2.16 2d0kA1 GLN 102 HB3 -0.25 -0.08 0.08 -0.04 2.02 1.73 2d0kA1 GLN 102 HG2 -0.03 -0.03 0.04 -0.04 2.40 2.34 2d0kA1 GLN 102 HG3 0.02 0.29 0.16 -0.04 2.39 2.81 2d0kA1 GLN 102 HE21 0.05 -0.07 -0.10 -0.04 6.97 6.82 2d0kA1 GLN 102 HE22 0.07 0.07 -0.15 -0.04 7.69 7.64 2d0kA1 PHE 103 H 0.24 0.32 -0.37 -0.55 8.34 7.97 2d0kA1 PHE 103 HA 0.06 0.14 0.82 -0.75 4.62 4.89 2d0kA1 PHE 103 HB2 0.11 0.06 0.02 -0.04 3.15 3.30 2d0kA1 PHE 103 HB3 0.10 0.00 -0.04 -0.04 3.06 3.08 2d0kA1 PHE 103 HD2 0.05 0.17 -0.04 -0.04 7.28 7.41 2d0kA1 PHE 103 HE2 0.01 -0.02 -0.09 -0.04 7.38 7.24 2d0kA1 PHE 103 HZ 0.00 -0.05 -0.05 -0.04 7.32 7.19 2d0kA1 LEU 104 H 0.15 0.39 -0.09 -0.55 8.37 8.27 2d0kA1 LEU 104 HA 0.21 -0.00 0.36 -0.75 4.35 4.16 2d0kA1 LEU 104 HB2 0.04 0.08 0.11 -0.04 1.64 1.83 2d0kA1 LEU 104 HB3 0.11 0.06 0.10 -0.04 1.64 1.87 2d0kA1 LEU 104 HG 0.29 0.00 -0.18 -0.04 1.64 1.71 2d0kA1 LEU 104 HD13 0.10 -0.02 -0.06 -0.04 0.93 0.91 2d0kA1 LEU 104 HD23 0.13 -0.02 -0.18 -0.04 0.89 0.78 2d0kA1 PRO 105 HA 0.12 0.04 0.33 -0.51 4.44 4.42 2d0kA1 PRO 105 HB2 0.03 0.03 -0.06 -0.04 2.28 2.24 2d0kA1 PRO 105 HB3 0.05 -0.02 0.06 -0.04 2.02 2.06 2d0kA1 PRO 105 HG2 0.02 0.03 0.03 -0.04 2.03 2.07 2d0kA1 PRO 105 HG3 0.07 -0.02 0.04 -0.04 2.03 2.08 2d0kA1 PRO 105 HD2 0.05 0.17 -0.44 -0.04 3.68 3.42 2d0kA1 PRO 105 HD3 0.08 0.17 0.04 -0.04 3.65 3.90 2d0kA1 LYS 106 H 0.12 0.25 -0.46 -0.55 8.42 7.78 2d0kA1 LYS 106 HA 0.07 0.17 0.86 -0.75 4.32 4.66 2d0kA1 LYS 106 HB2 0.10 -0.03 0.12 -0.04 1.87 2.01 2d0kA1 LYS 106 HB3 0.05 -0.07 0.01 -0.04 1.79 1.74 2d0kA1 LYS 106 HG2 0.10 0.05 0.03 -0.04 1.46 1.60 2d0kA1 LYS 106 HG3 0.26 0.01 -0.04 -0.04 1.46 1.66 2d0kA1 LYS 106 HD2 -0.24 -0.02 -0.01 -0.04 1.69 1.38 2d0kA1 LYS 106 HD3 0.06 -0.04 -0.03 -0.04 1.68 1.63 2d0kA1 LYS 106 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 2d0kA1 LYS 106 HE3 -0.07 0.06 -0.01 -0.04 2.99 2.93 2d0kA1 ALA 107 H 0.23 0.35 -0.13 -0.55 8.40 8.30 2d0kA1 ALA 107 HA 0.18 0.06 0.55 -0.75 4.34 4.37 2d0kA1 ALA 107 HB3 0.31 0.01 0.03 -0.04 1.41 1.72 2d0kA1 GLN 108 H 0.16 0.68 0.46 -0.55 8.47 9.22 2d0kA1 GLN 108 HA 0.04 0.12 0.88 -0.75 4.36 4.65 2d0kA1 GLN 108 HB2 0.05 0.02 0.16 -0.04 2.15 2.34 2d0kA1 GLN 108 HB3 0.06 0.01 0.02 -0.04 2.02 2.07 2d0kA1 GLN 108 HG2 0.01 -0.00 0.06 -0.04 2.40 2.43 2d0kA1 GLN 108 HG3 -0.01 -0.05 0.16 -0.04 2.39 2.45 2d0kA1 GLN 108 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 2d0kA1 GLN 108 HE22 0.01 0.00 0.05 -0.04 7.69 7.72 2d0kA1 LYS 109 H 0.22 0.25 0.38 -0.55 8.42 8.71 2d0kA1 LYS 109 HA 0.32 0.32 1.03 -0.75 4.32 5.24 2d0kA1 LYS 109 HB2 0.11 -0.02 0.06 -0.04 1.87 1.98 2d0kA1 LYS 109 HB3 -0.04 -0.01 0.01 -0.04 1.79 1.71 2d0kA1 LYS 109 HG2 0.06 0.06 0.07 -0.04 1.46 1.61 2d0kA1 LYS 109 HG3 0.07 -0.02 -0.27 -0.04 1.46 1.19 2d0kA1 LYS 109 HD2 0.08 0.02 -0.09 -0.04 1.69 1.67 2d0kA1 LYS 109 HD3 -0.13 -0.03 -0.06 -0.04 1.68 1.41 2d0kA1 LYS 109 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.89 2d0kA1 LYS 109 HE3 0.02 0.03 -0.06 -0.04 2.99 2.94 2d0kA1 LEU 110 H -0.05 0.58 0.33 -0.55 8.37 8.68 2d0kA1 LEU 110 HA -0.02 0.18 0.93 -0.75 4.35 4.68 2d0kA1 LEU 110 HB2 -0.47 -0.11 0.09 -0.04 1.64 1.12 2d0kA1 LEU 110 HB3 -0.46 -0.00 -0.06 -0.04 1.64 1.08 2d0kA1 LEU 110 HG -1.53 0.01 -0.35 -0.04 1.64 -0.27 2d0kA1 LEU 110 HD13 -1.50 -0.01 -0.17 -0.04 0.93 -0.79 2d0kA1 LEU 110 HD23 -0.25 0.05 -0.09 -0.04 0.89 0.56 2d0kA1 TYR 111 H 0.28 0.77 0.34 -0.55 8.29 9.13 2d0kA1 TYR 111 HA 0.23 0.20 1.04 -0.75 4.56 5.28 2d0kA1 TYR 111 HB2 0.22 0.00 0.31 -0.04 3.06 3.55 2d0kA1 TYR 111 HB3 0.32 -0.03 0.06 -0.04 2.98 3.29 2d0kA1 TYR 111 HD2 -0.08 0.01 -0.10 -0.04 7.15 6.93 2d0kA1 TYR 111 HE2 -0.17 0.00 -0.10 -0.04 6.85 6.54 2d0kA1 LEU 112 H 0.11 0.84 0.34 -0.55 8.37 9.11 2d0kA1 LEU 112 HA -0.10 0.32 1.20 -0.75 4.35 5.02 2d0kA1 LEU 112 HB2 -0.32 -0.04 -0.01 -0.04 1.64 1.23 2d0kA1 LEU 112 HB3 -0.61 -0.01 -0.06 -0.04 1.64 0.91 2d0kA1 LEU 112 HG -0.31 -0.06 -0.46 -0.04 1.64 0.77 2d0kA1 LEU 112 HD13 -0.43 -0.00 -0.16 -0.04 0.93 0.30 2d0kA1 LEU 112 HD23 -0.76 0.04 -0.18 -0.04 0.89 -0.06 2d0kA1 THR 113 H -0.21 0.45 0.36 -0.55 8.28 8.33 2d0kA1 THR 113 HA -0.21 0.33 1.07 -0.75 4.39 4.83 2d0kA1 THR 113 HB -0.12 -0.11 0.28 -0.04 4.32 4.32 2d0kA1 THR 113 HG23 -0.27 -0.02 -0.16 -0.04 1.22 0.73 2d0kA1 HIS 114 H -0.26 0.72 0.27 -0.55 8.41 8.59 2d0kA1 HIS 114 HA -0.15 0.21 0.91 -0.75 4.63 4.84 2d0kA1 HIS 114 HB2 -0.20 -0.07 0.16 -0.04 3.26 3.10 2d0kA1 HIS 114 HB3 -0.12 0.01 -0.01 -0.04 3.20 3.05 2d0kA1 HIS 114 HD2 -0.20 0.01 -0.21 -0.04 6.97 6.52 2d0kA1 HIS 114 HE1 -0.04 0.02 -0.12 -0.04 7.75 7.56 2d0kA1 ILE 115 H -0.20 0.97 0.35 -0.55 8.25 8.83 2d0kA1 ILE 115 HA -0.20 0.17 0.97 -0.75 4.18 4.36 2d0kA1 ILE 115 HB -0.75 0.01 0.00 -0.04 1.89 1.11 2d0kA1 ILE 115 HG12 -0.64 -0.03 -0.19 -0.04 1.49 0.60 2d0kA1 ILE 115 HG13 -0.44 -0.03 -0.39 -0.04 1.21 0.32 2d0kA1 ILE 115 HG23 -0.84 -0.01 -0.21 -0.04 0.93 -0.18 2d0kA1 ILE 115 HD13 -1.17 -0.01 -0.22 -0.04 0.88 -0.55 2d0kA1 ASP 116 H -0.06 0.60 0.19 -0.55 8.40 8.59 2d0kA1 ASP 116 HA -0.01 0.07 0.53 -0.75 4.63 4.46 2d0kA1 ASP 116 HB2 0.05 0.01 0.26 -0.04 2.71 2.99 2d0kA1 ASP 116 HB3 0.05 -0.02 0.17 -0.04 2.70 2.86 2d0kA1 ALA 117 H -0.04 0.52 0.09 -0.55 8.40 8.42 2d0kA1 ALA 117 HA 0.12 0.17 0.85 -0.75 4.34 4.73 2d0kA1 ALA 117 HB3 -0.08 0.02 -0.16 -0.04 1.41 1.16 2d0kA1 GLU 118 H 0.11 0.23 0.07 -0.55 8.60 8.45 2d0kA1 GLU 118 HA 0.07 0.10 0.68 -0.75 4.29 4.39 2d0kA1 GLU 118 HB2 0.07 0.01 0.20 -0.04 2.09 2.33 2d0kA1 GLU 118 HB3 0.06 0.03 0.10 -0.04 1.99 2.13 2d0kA1 GLU 118 HG2 0.05 -0.05 -0.04 -0.04 2.34 2.26 2d0kA1 GLU 118 HG3 0.05 0.03 0.02 -0.04 2.34 2.39 2d0kA1 VAL 119 H 0.11 0.32 0.08 -0.55 8.24 8.20 2d0kA1 VAL 119 HA 0.05 0.15 0.84 -0.75 4.13 4.42 2d0kA1 VAL 119 HB 0.14 0.02 0.02 -0.04 2.12 2.26 2d0kA1 VAL 119 HG13 -0.05 0.00 -0.29 -0.04 0.97 0.59 2d0kA1 VAL 119 HG23 0.23 -0.00 -0.23 -0.04 0.95 0.90 2d0kA1 GLU 120 H 0.02 0.19 0.07 -0.55 8.60 8.33 2d0kA1 GLU 120 HA 0.04 0.12 0.56 -0.75 4.29 4.25 2d0kA1 GLU 120 HB2 0.01 -0.03 0.21 -0.04 2.09 2.24 2d0kA1 GLU 120 HB3 0.02 0.04 0.06 -0.04 1.99 2.07 2d0kA1 GLU 120 HG2 0.02 0.01 0.02 -0.04 2.34 2.36 2d0kA1 GLU 120 HG3 0.03 0.02 -0.06 -0.04 2.34 2.29 2d0kA1 GLY 121 H 0.01 0.31 0.18 -0.55 8.43 8.38 2d0kA1 GLY 121 HA2 -0.03 0.07 0.98 -0.51 4.01 4.53 2d0kA1 GLY 121 HA3 -0.07 0.08 0.17 -0.51 4.01 3.68 2d0kA1 ASP 122 H -0.04 0.09 0.39 -0.55 8.40 8.28 2d0kA1 ASP 122 HA 0.05 0.19 0.74 -0.75 4.63 4.85 2d0kA1 ASP 122 HB2 0.01 0.01 -0.02 -0.04 2.71 2.66 2d0kA1 ASP 122 HB3 0.02 0.02 0.08 -0.04 2.70 2.78 2d0kA1 THR 123 H -0.07 0.33 0.17 -0.55 8.28 8.17 2d0kA1 THR 123 HA 0.06 0.22 0.98 -0.75 4.39 4.90 2d0kA1 THR 123 HB 0.06 -0.03 -0.00 -0.04 4.32 4.30 2d0kA1 THR 123 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.10 2d0kA1 HIS 124 H 0.19 0.21 0.20 -0.55 8.41 8.47 2d0kA1 HIS 124 HA 0.14 0.16 1.15 -0.75 4.63 5.32 2d0kA1 HIS 124 HB2 0.08 -0.08 -0.01 -0.04 3.26 3.22 2d0kA1 HIS 124 HB3 0.11 0.19 -0.01 -0.04 3.20 3.45 2d0kA1 HIS 124 HD2 0.05 0.05 -0.12 -0.04 6.97 6.91 2d0kA1 HIS 124 HE1 0.05 -0.03 -0.03 -0.04 7.75 7.70 2d0kA1 PHE 125 H 0.34 0.68 0.29 -0.55 8.34 9.10 2d0kA1 PHE 125 HA 0.12 -0.02 0.41 -0.75 4.62 4.37 2d0kA1 PHE 125 HB2 0.03 -0.04 0.04 -0.04 3.15 3.13 2d0kA1 PHE 125 HB3 0.10 0.00 0.04 -0.04 3.06 3.15 2d0kA1 PHE 125 HD2 -0.15 0.09 -0.12 -0.04 7.28 7.05 2d0kA1 PHE 125 HE2 -0.65 -0.00 -0.15 -0.04 7.38 6.53 2d0kA1 PHE 125 HZ -0.34 0.00 -0.11 -0.04 7.32 6.83 2d0kA1 PRO 126 HA 0.04 0.02 0.42 -0.51 4.44 4.41 2d0kA1 PRO 126 HB2 -0.11 0.04 -0.13 -0.04 2.28 2.04 2d0kA1 PRO 126 HB3 -0.01 0.04 0.04 -0.04 2.02 2.05 2d0kA1 PRO 126 HG2 -0.22 0.07 -0.30 -0.04 2.03 1.53 2d0kA1 PRO 126 HG3 -0.08 0.03 0.02 -0.04 2.03 1.96 2d0kA1 PRO 126 HD2 -1.95 0.10 0.08 -0.04 3.68 1.87 2d0kA1 PRO 126 HD3 -0.48 0.05 0.19 -0.04 3.65 3.37 2d0kA1 ASP 127 H 0.09 0.08 0.11 -0.55 8.40 8.13 2d0kA1 ASP 127 HA 0.11 0.09 0.55 -0.75 4.63 4.63 2d0kA1 ASP 127 HB2 0.04 0.01 0.08 -0.04 2.71 2.80 2d0kA1 ASP 127 HB3 0.05 -0.03 0.08 -0.04 2.70 2.76 2d0kA1 TYR 128 H -0.16 0.20 0.10 -0.55 8.29 7.88 2d0kA1 TYR 128 HA 0.19 0.16 0.80 -0.75 4.56 4.95 2d0kA1 TYR 128 HB2 0.00 0.04 -0.14 -0.04 3.06 2.93 2d0kA1 TYR 128 HB3 0.05 0.06 -0.16 -0.04 2.98 2.89 2d0kA1 TYR 128 HD2 0.00 0.16 -0.21 -0.04 7.15 7.06 2d0kA1 TYR 128 HE2 -0.06 -0.01 -0.11 -0.04 6.85 6.63 2d0kA1 GLU 129 H 0.33 0.18 0.03 -0.55 8.60 8.60 2d0kA1 GLU 129 HA 0.09 0.14 0.54 -0.75 4.29 4.30 2d0kA1 GLU 129 HB2 0.18 0.07 0.15 -0.04 2.09 2.45 2d0kA1 GLU 129 HB3 0.16 -0.17 0.06 -0.04 1.99 1.99 2d0kA1 GLU 129 HG2 0.07 0.04 -0.00 -0.04 2.34 2.41 2d0kA1 GLU 129 HG3 0.07 0.03 0.01 -0.04 2.34 2.42 2d0kA1 PRO 130 HA 0.26 0.09 0.34 -0.51 4.44 4.62 2d0kA1 PRO 130 HB2 0.06 0.00 0.02 -0.04 2.28 2.31 2d0kA1 PRO 130 HB3 0.06 0.04 0.07 -0.04 2.02 2.15 2d0kA1 PRO 130 HG2 -0.04 0.01 0.08 -0.04 2.03 2.05 2d0kA1 PRO 130 HG3 -0.12 0.09 0.09 -0.04 2.03 2.05 2d0kA1 PRO 130 HD2 0.03 0.03 0.21 -0.04 3.68 3.92 2d0kA1 PRO 130 HD3 -0.04 0.30 0.38 -0.04 3.65 4.24 2d0kA1 ASP 131 H 0.11 0.04 -0.31 -0.55 8.40 7.69 2d0kA1 ASP 131 HA 0.08 0.20 0.58 -0.75 4.63 4.73 2d0kA1 ASP 131 HB2 0.06 -0.06 0.02 -0.04 2.71 2.69 2d0kA1 ASP 131 HB3 0.04 0.04 -0.01 -0.04 2.70 2.72 2d0kA1 ASP 132 H 0.17 0.24 -0.25 -0.55 8.40 8.00 2d0kA1 ASP 132 HA -0.10 0.07 0.54 -0.75 4.63 4.39 2d0kA1 ASP 132 HB2 0.10 0.15 0.07 -0.04 2.71 2.98 2d0kA1 ASP 132 HB3 -0.40 0.01 0.09 -0.04 2.70 2.36 2d0kA1 TRP 133 H 0.30 0.23 -0.59 -0.55 7.97 7.37 2d0kA1 TRP 133 HA 0.06 0.21 0.92 -0.75 4.62 5.05 2d0kA1 TRP 133 HB2 0.17 -0.00 -0.14 -0.04 3.23 3.22 2d0kA1 TRP 133 HB3 0.08 -0.05 -0.22 -0.04 3.23 3.00 2d0kA1 TRP 133 HD1 0.22 0.35 -0.24 -0.04 7.22 7.52 2d0kA1 TRP 133 HE1 0.17 -0.07 -0.14 -0.04 10.20 10.11 2d0kA1 TRP 133 HE3 0.02 -0.07 -0.67 -0.04 7.59 6.83 2d0kA1 TRP 133 HZ2 0.08 0.07 -0.13 -0.04 7.44 7.41 2d0kA1 TRP 133 HZ3 0.01 0.05 -0.68 -0.04 7.13 6.47 2d0kA1 TRP 133 HH2 0.05 0.05 -0.48 -0.04 7.19 6.77 2d0kA1 GLU 134 H 0.27 0.61 0.20 -0.55 8.60 9.13 2d0kA1 GLU 134 HA 0.14 0.15 0.92 -0.75 4.29 4.75 2d0kA1 GLU 134 HB2 0.07 0.03 -0.06 -0.04 2.09 2.09 2d0kA1 GLU 134 HB3 0.10 0.06 0.14 -0.04 1.99 2.24 2d0kA1 GLU 134 HG2 0.08 0.00 -0.38 -0.04 2.34 2.01 2d0kA1 GLU 134 HG3 0.07 -0.01 -0.01 -0.04 2.34 2.35 2d0kA1 SER 135 H 0.12 0.20 0.10 -0.55 8.46 8.33 2d0kA1 SER 135 HA 0.11 0.13 0.73 -0.75 4.49 4.71 2d0kA1 SER 135 HB2 0.10 0.00 0.04 -0.04 3.95 4.05 2d0kA1 SER 135 HB3 0.08 0.00 0.18 -0.04 3.93 4.14 2d0kA1 VAL 136 H 0.12 0.53 0.44 -0.55 8.24 8.78 2d0kA1 VAL 136 HA 0.10 0.13 0.74 -0.75 4.13 4.35 2d0kA1 VAL 136 HB 0.09 -0.03 0.14 -0.04 2.12 2.28 2d0kA1 VAL 136 HG13 0.08 0.03 -0.06 -0.04 0.97 0.98 2d0kA1 VAL 136 HG23 0.09 0.04 -0.07 -0.04 0.95 0.96 2d0kA1 PHE 137 H 0.17 0.22 0.01 -0.55 8.34 8.19 2d0kA1 PHE 137 HA 0.06 0.10 0.61 -0.75 4.62 4.64 2d0kA1 PHE 137 HB2 0.08 0.18 -0.15 -0.04 3.15 3.21 2d0kA1 PHE 137 HB3 0.08 -0.08 0.01 -0.04 3.06 3.03 2d0kA1 PHE 137 HD2 0.16 -0.02 -0.14 -0.04 7.28 7.23 2d0kA1 PHE 137 HE2 0.13 -0.02 -0.13 -0.04 7.38 7.32 2d0kA1 PHE 137 HZ 0.23 -0.02 -0.09 -0.04 7.32 7.39 2d0kA1 SER 138 H -0.56 0.31 0.14 -0.55 8.46 7.80 2d0kA1 SER 138 HA -0.37 0.42 0.88 -0.75 4.49 4.66 2d0kA1 SER 138 HB2 -0.19 -0.02 0.02 -0.04 3.95 3.72 2d0kA1 SER 138 HB3 -0.08 0.03 -0.09 -0.04 3.93 3.75 2d0kA1 GLU 139 H -0.47 0.61 0.33 -0.55 8.60 8.53 2d0kA1 GLU 139 HA -0.21 0.13 0.92 -0.75 4.29 4.38 2d0kA1 GLU 139 HB2 -0.35 0.04 -0.12 -0.04 2.09 1.61 2d0kA1 GLU 139 HB3 0.01 -0.06 0.13 -0.04 1.99 2.03 2d0kA1 GLU 139 HG2 -0.35 0.02 -0.25 -0.04 2.34 1.72 2d0kA1 GLU 139 HG3 -0.11 0.03 0.05 -0.04 2.34 2.26 2d0kA1 PHE 140 H 0.02 0.18 0.17 -0.55 8.34 8.17 2d0kA1 PHE 140 HA -0.32 0.16 0.97 -0.75 4.62 4.67 2d0kA1 PHE 140 HB2 -0.22 -0.01 0.12 -0.04 3.15 3.00 2d0kA1 PHE 140 HB3 -0.22 0.03 -0.03 -0.04 3.06 2.80 2d0kA1 PHE 140 HD2 -0.17 0.01 -0.07 -0.04 7.28 7.01 2d0kA1 PHE 140 HE2 -0.12 0.02 -0.10 -0.04 7.38 7.14 2d0kA1 PHE 140 HZ -0.10 0.01 -0.08 -0.04 7.32 7.11 2d0kA1 HIS 141 H -0.41 0.84 0.50 -0.55 8.41 8.79 2d0kA1 HIS 141 HA -0.25 0.13 0.97 -0.75 4.63 4.73 2d0kA1 HIS 141 HB2 -1.80 0.01 0.10 -0.04 3.26 1.53 2d0kA1 HIS 141 HB3 -0.59 0.06 0.07 -0.04 3.20 2.70 2d0kA1 HIS 141 HD2 -0.59 0.06 -0.16 -0.04 6.97 6.23 2d0kA1 HIS 141 HE1 0.11 -0.00 -0.05 -0.04 7.75 7.76 2d0kA1 ASP 142 H -0.10 0.15 0.19 -0.55 8.40 8.09 2d0kA1 ASP 142 HA -0.10 0.06 0.84 -0.75 4.63 4.68 2d0kA1 ASP 142 HB2 -0.04 0.03 0.08 -0.04 2.71 2.74 2d0kA1 ASP 142 HB3 -0.04 0.04 0.14 -0.04 2.70 2.80 2d0kA1 ALA 143 H -0.02 0.04 0.06 -0.55 8.40 7.93 2d0kA1 ALA 143 HA 0.10 0.13 0.30 -0.75 4.34 4.11 2d0kA1 ALA 143 HB3 0.01 -0.01 -0.24 -0.04 1.41 1.14 2d0kA1 ASP 144 H 0.06 0.48 0.29 -0.55 8.40 8.69 2d0kA1 ASP 144 HA 0.02 0.18 0.62 -0.75 4.63 4.69 2d0kA1 ASP 144 HB2 0.04 -0.18 0.23 -0.04 2.71 2.76 2d0kA1 ASP 144 HB3 0.04 0.17 -0.07 -0.04 2.70 2.79 2d0kA1 ALA 145 H 0.03 0.15 0.15 -0.55 8.40 8.18 2d0kA1 ALA 145 HA 0.02 0.14 0.35 -0.75 4.34 4.09 2d0kA1 ALA 145 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 2d0kA1 GLN 146 H 0.04 -0.08 -0.26 -0.55 8.47 7.62 2d0kA1 GLN 146 HA 0.03 0.22 0.79 -0.75 4.36 4.65 2d0kA1 GLN 146 HB2 0.05 -0.05 0.00 -0.04 2.15 2.11 2d0kA1 GLN 146 HB3 0.04 -0.00 0.01 -0.04 2.02 2.03 2d0kA1 GLN 146 HG2 0.04 -0.09 -0.05 -0.04 2.40 2.26 2d0kA1 GLN 146 HG3 0.04 0.02 -0.03 -0.04 2.39 2.39 2d0kA1 GLN 146 HE21 0.02 0.04 -0.06 -0.04 6.97 6.93 2d0kA1 GLN 146 HE22 0.03 -0.04 -0.08 -0.04 7.69 7.55 2d0kA1 ASN 147 H 0.07 -0.06 -0.02 -0.55 8.53 7.97 2d0kA1 ASN 147 HA 0.06 0.45 1.16 -0.75 4.76 5.67 2d0kA1 ASN 147 HB2 0.18 -0.01 0.18 -0.04 2.88 3.19 2d0kA1 ASN 147 HB3 0.11 0.06 0.10 -0.04 2.79 3.02 2d0kA1 ASN 147 HD21 0.07 0.00 -0.05 -0.04 7.03 7.01 2d0kA1 ASN 147 HD22 0.11 0.01 0.02 -0.04 7.74 7.84 2d0kA1 SER 148 H 0.12 0.49 0.30 -0.55 8.46 8.82 2d0kA1 SER 148 HA 0.01 0.18 0.52 -0.75 4.49 4.45 2d0kA1 SER 148 HB2 -0.00 0.06 0.09 -0.04 3.95 4.06 2d0kA1 SER 148 HB3 0.09 0.06 0.13 -0.04 3.93 4.18 2d0kA1 HIS 149 H 0.21 0.06 -0.07 -0.55 8.41 8.06 2d0kA1 HIS 149 HA 0.05 0.24 0.98 -0.75 4.63 5.15 2d0kA1 HIS 149 HB2 -0.04 -0.08 -0.07 -0.04 3.26 3.02 2d0kA1 HIS 149 HB3 -0.00 0.09 0.06 -0.04 3.20 3.30 2d0kA1 HIS 149 HD2 0.06 0.27 0.02 -0.04 6.97 7.27 2d0kA1 HIS 149 HE1 0.18 0.28 0.05 -0.04 7.75 8.21 2d0kA1 SER 150 H 0.09 0.15 0.21 -0.55 8.46 8.36 2d0kA1 SER 150 HA -0.06 0.11 0.50 -0.75 4.49 4.29 2d0kA1 SER 150 HB2 -0.06 0.16 0.21 -0.04 3.95 4.21 2d0kA1 SER 150 HB3 -0.03 -0.13 0.25 -0.04 3.93 3.97 2d0kA1 TYR 151 H -0.52 0.71 0.33 -0.55 8.29 8.26 2d0kA1 TYR 151 HA -0.20 0.18 0.69 -0.75 4.56 4.48 2d0kA1 TYR 151 HB2 -0.42 0.03 -0.04 -0.04 3.06 2.59 2d0kA1 TYR 151 HB3 -0.29 -0.01 -0.22 -0.04 2.98 2.42 2d0kA1 TYR 151 HD2 -0.61 0.15 -0.42 -0.04 7.15 6.23 2d0kA1 TYR 151 HE2 -0.50 0.03 -0.13 -0.04 6.85 6.20 2d0kA1 SER 152 H -0.22 0.54 0.37 -0.55 8.46 8.61 2d0kA1 SER 152 HA -0.56 0.33 1.15 -0.75 4.49 4.65 2d0kA1 SER 152 HB2 -1.15 0.04 -0.07 -0.04 3.95 2.74 2d0kA1 SER 152 HB3 -0.89 -0.06 -0.11 -0.04 3.93 2.84 2d0kA1 PHE 153 H -0.40 0.54 0.40 -0.55 8.34 8.33 2d0kA1 PHE 153 HA -0.49 0.29 1.08 -0.75 4.62 4.75 2d0kA1 PHE 153 HB2 -0.38 -0.07 0.12 -0.04 3.15 2.78 2d0kA1 PHE 153 HB3 -1.27 0.07 -0.00 -0.04 3.06 1.81 2d0kA1 PHE 153 HD2 -0.54 0.05 -0.01 -0.04 7.28 6.74 2d0kA1 PHE 153 HE2 -0.33 -0.04 -0.10 -0.04 7.38 6.87 2d0kA1 PHE 153 HZ -0.20 -0.04 -0.35 -0.04 7.32 6.69 2d0kA1 GLU 154 H 0.03 0.72 0.39 -0.55 8.60 9.20 2d0kA1 GLU 154 HA 0.07 0.33 0.93 -0.75 4.29 4.87 2d0kA1 GLU 154 HB2 0.04 -0.06 -0.21 -0.04 2.09 1.82 2d0kA1 GLU 154 HB3 0.06 -0.08 0.02 -0.04 1.99 1.94 2d0kA1 GLU 154 HG2 0.07 -0.01 -0.21 -0.04 2.34 2.14 2d0kA1 GLU 154 HG3 0.04 0.15 0.12 -0.04 2.34 2.60 2d0kA1 ILE 155 H 0.26 0.55 0.31 -0.55 8.25 8.82 2d0kA1 ILE 155 HA -0.04 0.40 1.21 -0.75 4.18 5.00 2d0kA1 ILE 155 HB 0.16 -0.08 0.13 -0.04 1.89 2.05 2d0kA1 ILE 155 HG12 -0.15 0.06 0.02 -0.04 1.49 1.38 2d0kA1 ILE 155 HG13 0.57 -0.13 -0.34 -0.04 1.21 1.26 2d0kA1 ILE 155 HG23 -0.35 0.02 -0.09 -0.04 0.93 0.46 2d0kA1 ILE 155 HD13 -0.12 0.01 -0.07 -0.04 0.88 0.65 2d0kA1 LEU 156 H -0.07 0.62 0.35 -0.55 8.37 8.72 2d0kA1 LEU 156 HA 0.13 0.24 1.08 -0.75 4.35 5.04 2d0kA1 LEU 156 HB2 -0.17 -0.05 0.03 -0.04 1.64 1.40 2d0kA1 LEU 156 HB3 0.29 0.01 -0.18 -0.04 1.64 1.72 2d0kA1 LEU 156 HG 0.09 -0.02 -0.24 -0.04 1.64 1.44 2d0kA1 LEU 156 HD13 -0.09 -0.04 -0.25 -0.04 0.93 0.50 2d0kA1 LEU 156 HD23 -0.04 -0.00 -0.20 -0.04 0.89 0.60 2d0kA1 GLU 157 H 0.22 0.69 0.40 -0.55 8.60 9.36 2d0kA1 GLU 157 HA 0.24 0.29 1.10 -0.75 4.29 5.17 2d0kA1 GLU 157 HB2 0.09 -0.05 0.15 -0.04 2.09 2.23 2d0kA1 GLU 157 HB3 0.06 0.12 0.06 -0.04 1.99 2.19 2d0kA1 GLU 157 HG2 0.05 0.08 -0.01 -0.04 2.34 2.42 2d0kA1 GLU 157 HG3 0.06 -0.11 -0.21 -0.04 2.34 2.04 2d0kA1 ARG 158 H 0.06 0.70 0.29 -0.55 8.46 8.96 2d0kA1 ARG 158 HA -0.82 0.05 0.53 -0.75 4.34 3.35 2d0kA1 ARG 158 HB2 -0.93 0.04 0.11 -0.04 1.90 1.08 2d0kA1 ARG 158 HB3 -0.30 -0.01 0.22 -0.04 1.80 1.68 2d0kA1 ARG 158 HG2 -0.45 -0.13 -0.07 -0.04 1.67 0.98 2d0kA1 ARG 158 HG3 -1.15 0.00 0.09 -0.04 1.67 0.57 2d0kA1 ARG 158 HD2 -0.23 -0.01 0.04 -0.04 3.22 2.98 2d0kA1 ARG 158 HD3 -0.27 -0.10 0.02 -0.04 3.22 2.82 2d0kA1 ARG 159 H -0.36 0.69 0.25 -0.55 8.46 8.48 2d0kA1 ARG 159 HA -0.08 0.12 0.46 -0.75 4.34 4.09 2d0kA1 ARG 159 HB2 -0.12 0.04 0.05 -0.04 1.90 1.83 2d0kA1 ARG 159 HB3 -0.06 -0.06 0.04 -0.04 1.80 1.68 2d0kA1 ARG 159 HG2 -0.01 -0.04 -0.14 -0.04 1.67 1.44 2d0kA1 ARG 159 HG3 -0.02 -0.04 -0.40 -0.04 1.67 1.16 2d0kA1 ARG 159 HD2 -0.00 0.44 -0.01 -0.04 3.22 3.61 2d0kA1 ARG 159 HD3 -0.00 -0.12 -0.04 -0.04 3.22 3.02