============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 12 0.840 -2.564 30.943 -14.695 -99.200 -91.000 TYR 22 0.840 1.780 25.743 -26.037 -99.200 -91.000 HIS 24 0.900 4.791 26.420 -20.275 -99.200 -91.000 TRP 40 1.040 2.276 18.660 -18.907 -99.200 -91.000 TRP6 40 1.020 2.074 19.890 -16.888 -99.200 -91.000 HIS 51 0.900 11.059 8.262 -16.677 -99.200 -91.000 TYR 54 0.840 24.532 17.773 -18.045 -99.200 -91.000 TYR 67 0.840 -0.386 13.107 -17.300 -99.200 -91.000 TYR 77 0.840 19.349 25.553 -23.561 -99.200 -91.000 TRP 88 1.040 31.080 19.717 -3.270 -99.200 -91.000 TRP6 88 1.020 30.665 17.530 -2.477 -99.200 -91.000 TYR 100 0.840 -7.354 31.603 -11.573 -99.200 -91.000 TRP 109 1.040 13.067 13.399 -6.315 -99.200 -91.000 TRP6 109 1.020 13.779 14.822 -4.560 -99.200 -91.000 PHE 111 1.000 20.355 13.361 -8.288 -99.200 -91.000 HIS 127 0.900 19.241 5.265 -6.812 -99.200 -91.000 PHE 128 1.000 17.322 11.554 -3.857 -99.200 -91.000 PHE 130 1.000 13.555 9.880 -0.654 -99.200 -91.000 HIS 131 0.900 9.265 3.515 -5.479 -99.200 -91.000 PHE 133 1.000 8.269 11.277 -0.953 -99.200 -91.000 PHE 147 1.000 0.665 18.808 3.932 -99.200 -91.000 PHE 175 1.000 19.166 12.496 -0.205 -99.200 -91.000 TYR 176 0.840 19.107 16.684 6.370 -99.200 -91.000 HIS 180 0.900 32.720 16.565 -5.695 -99.200 -91.000 TRP 182 1.040 33.450 19.951 -13.840 -99.200 -91.000 TRP6 182 1.020 33.139 18.337 -15.550 -99.200 -91.000 PHE 191 1.000 21.435 16.168 -13.744 -99.200 -91.000 PHE 195 1.000 8.825 15.273 -10.906 -99.200 -91.000 PHE 197 1.000 3.220 15.031 -12.793 -99.200 -91.000 PHE 212 1.000 15.764 17.173 -10.335 -99.200 -91.000 PHE 213 1.000 14.658 23.292 -6.272 -99.200 -91.000 PHE 233 1.000 14.244 30.774 -11.830 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gdfB1 ALA 1 HA -0.03 0.01 0.11 -0.75 4.34 3.68 2gdfB1 ALA 1 HB3 -0.01 -0.02 -0.08 -0.04 1.41 1.25 2gdfB1 ASP 2 H 0.00 0.03 0.05 -0.55 8.40 7.94 2gdfB1 ASP 2 HA 0.02 0.08 -0.05 -0.75 4.63 3.92 2gdfB1 ASP 2 HB2 0.02 -0.06 0.12 -0.04 2.71 2.75 2gdfB1 ASP 2 HB3 0.03 0.02 0.03 -0.04 2.70 2.74 2gdfB1 THR 3 H 0.02 0.01 -0.13 -0.55 8.28 7.63 2gdfB1 THR 3 HA 0.06 0.23 0.96 -0.75 4.39 4.88 2gdfB1 THR 3 HB 0.04 -0.13 0.08 -0.04 4.32 4.26 2gdfB1 THR 3 HG23 0.05 0.03 -0.00 -0.04 1.22 1.25 2gdfB1 ILE 4 H 0.09 0.15 0.15 -0.55 8.25 8.09 2gdfB1 ILE 4 HA 0.04 0.34 1.07 -0.75 4.18 4.87 2gdfB1 ILE 4 HB 0.17 -0.11 -0.08 -0.04 1.89 1.83 2gdfB1 ILE 4 HG12 -0.04 -0.08 -0.80 -0.04 1.49 0.52 2gdfB1 ILE 4 HG13 -0.31 0.10 -0.27 -0.04 1.21 0.70 2gdfB1 ILE 4 HG23 -0.27 -0.03 -0.38 -0.04 0.93 0.22 2gdfB1 ILE 4 HD13 -0.21 0.02 -0.13 -0.04 0.88 0.53 2gdfB1 VAL 5 H 0.04 0.61 0.35 -0.55 8.24 8.69 2gdfB1 VAL 5 HA 0.10 0.27 0.88 -0.75 4.13 4.63 2gdfB1 VAL 5 HB 0.03 -0.02 0.11 -0.04 2.12 2.20 2gdfB1 VAL 5 HG13 0.10 -0.01 -0.08 -0.04 0.97 0.93 2gdfB1 VAL 5 HG23 0.05 -0.02 -0.08 -0.04 0.95 0.86 2gdfB1 ALA 6 H 0.11 0.52 0.29 -0.55 8.40 8.78 2gdfB1 ALA 6 HA 0.07 0.17 0.92 -0.75 4.34 4.74 2gdfB1 ALA 6 HB3 0.06 0.01 -0.19 -0.04 1.41 1.25 2gdfB1 VAL 7 H 0.20 0.69 0.35 -0.55 8.24 8.94 2gdfB1 VAL 7 HA 0.11 0.26 1.03 -0.75 4.13 4.78 2gdfB1 VAL 7 HB 0.27 -0.08 0.16 -0.04 2.12 2.43 2gdfB1 VAL 7 HG13 0.05 -0.00 -0.18 -0.04 0.97 0.80 2gdfB1 VAL 7 HG23 0.25 -0.00 -0.10 -0.04 0.95 1.06 2gdfB1 GLU 8 H 0.03 0.75 0.30 -0.55 8.60 9.13 2gdfB1 GLU 8 HA -0.03 0.22 1.00 -0.75 4.29 4.74 2gdfB1 GLU 8 HB2 -0.01 0.04 -0.15 -0.04 2.09 1.93 2gdfB1 GLU 8 HB3 0.04 0.00 -0.17 -0.04 1.99 1.82 2gdfB1 GLU 8 HG2 0.05 0.09 -0.06 -0.04 2.34 2.38 2gdfB1 GLU 8 HG3 -0.00 -0.25 0.15 -0.04 2.34 2.19 2gdfB1 LEU 9 H -0.16 0.95 0.40 -0.55 8.37 9.02 2gdfB1 LEU 9 HA -0.62 0.14 0.93 -0.75 4.35 4.04 2gdfB1 LEU 9 HB2 -0.40 0.14 0.23 -0.04 1.64 1.57 2gdfB1 LEU 9 HB3 -0.86 -0.09 0.10 -0.04 1.64 0.75 2gdfB1 LEU 9 HG -1.51 -0.00 -0.06 -0.04 1.64 0.03 2gdfB1 LEU 9 HD13 -0.38 0.03 -0.21 -0.04 0.93 0.32 2gdfB1 LEU 9 HD23 -0.92 -0.01 -0.09 -0.04 0.89 -0.17 2gdfB1 ASP 10 H -0.08 0.78 0.22 -0.55 8.40 8.77 2gdfB1 ASP 10 HA 0.09 0.19 0.67 -0.75 4.63 4.83 2gdfB1 ASP 10 HB2 -0.20 -0.04 -0.16 -0.04 2.71 2.26 2gdfB1 ASP 10 HB3 -1.06 0.00 0.14 -0.04 2.70 1.75 2gdfB1 SER 11 H 0.35 0.21 0.07 -0.55 8.46 8.54 2gdfB1 SER 11 HA 0.04 0.00 0.36 -0.75 4.49 4.14 2gdfB1 SER 11 HB2 0.07 0.07 -0.22 -0.04 3.95 3.82 2gdfB1 SER 11 HB3 0.13 -0.06 -0.09 -0.04 3.93 3.87 2gdfB1 TYR 12 H 0.25 0.19 -0.16 -0.55 8.29 8.03 2gdfB1 TYR 12 HA 0.06 0.24 0.64 -0.75 4.56 4.75 2gdfB1 TYR 12 HB2 0.08 0.08 0.13 -0.04 3.06 3.30 2gdfB1 TYR 12 HB3 0.09 -0.09 0.12 -0.04 2.98 3.05 2gdfB1 TYR 12 HD2 0.05 0.16 -0.17 -0.04 7.15 7.16 2gdfB1 TYR 12 HE2 -0.02 -0.04 -0.05 -0.04 6.85 6.70 2gdfB1 PRO 13 HA 0.09 0.10 0.45 -0.51 4.44 4.56 2gdfB1 PRO 13 HB2 -0.16 -0.10 0.03 -0.04 2.28 2.01 2gdfB1 PRO 13 HB3 -0.10 0.30 0.09 -0.04 2.02 2.27 2gdfB1 PRO 13 HG2 -0.14 -0.01 -0.05 -0.04 2.03 1.80 2gdfB1 PRO 13 HG3 0.00 -0.03 -0.23 -0.04 2.03 1.73 2gdfB1 PRO 13 HD2 -0.46 0.02 0.14 -0.04 3.68 3.34 2gdfB1 PRO 13 HD3 -0.06 0.44 0.25 -0.04 3.65 4.24 2gdfB1 ASN 14 H 0.09 0.28 0.14 -0.55 8.53 8.49 2gdfB1 ASN 14 HA 0.04 0.09 0.77 -0.75 4.76 4.92 2gdfB1 ASN 14 HB2 0.09 0.07 0.19 -0.04 2.88 3.19 2gdfB1 ASN 14 HB3 0.09 -0.09 0.05 -0.04 2.79 2.80 2gdfB1 ASN 14 HD21 0.54 -0.06 -0.12 -0.04 7.03 7.36 2gdfB1 ASN 14 HD22 0.30 -0.01 -0.06 -0.04 7.74 7.93 2gdfB1 THR 15 H -0.04 0.25 -0.06 -0.55 8.28 7.88 2gdfB1 THR 15 HA -0.08 0.34 -0.04 -0.75 4.39 3.86 2gdfB1 THR 15 HB -0.04 -0.02 -0.09 -0.04 4.32 4.13 2gdfB1 THR 15 HG23 -0.07 0.01 -0.06 -0.04 1.22 1.06 2gdfB1 ASP 16 H -0.00 0.05 -0.26 -0.55 8.40 7.64 2gdfB1 ASP 16 HA -0.02 0.14 0.18 -0.75 4.63 4.18 2gdfB1 ASP 16 HB2 -0.01 0.03 0.09 -0.04 2.71 2.78 2gdfB1 ASP 16 HB3 -0.00 -0.03 0.03 -0.04 2.70 2.65 2gdfB1 ILE 17 H -0.01 0.25 -0.28 -0.55 8.25 7.67 2gdfB1 ILE 17 HA -0.02 0.19 0.82 -0.75 4.18 4.41 2gdfB1 ILE 17 HB -0.02 0.05 0.17 -0.04 1.89 2.05 2gdfB1 ILE 17 HG12 0.03 -0.16 -0.03 -0.04 1.49 1.29 2gdfB1 ILE 17 HG13 0.02 0.18 -0.02 -0.04 1.21 1.34 2gdfB1 ILE 17 HG23 -0.00 -0.02 -0.05 -0.04 0.93 0.82 2gdfB1 ILE 17 HD13 0.05 -0.01 -0.03 -0.04 0.88 0.85 2gdfB1 GLY 18 H -0.04 0.33 -0.30 -0.55 8.43 7.87 2gdfB1 GLY 18 HA2 -0.06 -0.00 0.25 -0.51 4.01 3.68 2gdfB1 GLY 18 HA3 -0.05 0.09 0.44 -0.51 4.01 3.98 2gdfB1 ASP 19 H -0.04 0.15 -0.36 -0.55 8.40 7.60 2gdfB1 ASP 19 HA -0.22 0.06 0.35 -0.75 4.63 4.06 2gdfB1 ASP 19 HB2 -0.04 -0.17 -0.30 -0.04 2.71 2.15 2gdfB1 ASP 19 HB3 -0.12 0.18 -0.05 -0.04 2.70 2.67 2gdfB1 PRO 20 HA -0.35 0.09 0.53 -0.51 4.44 4.19 2gdfB1 PRO 20 HB2 -1.46 -0.02 -0.08 -0.04 2.28 0.68 2gdfB1 PRO 20 HB3 -0.35 0.03 0.05 -0.04 2.02 1.71 2gdfB1 PRO 20 HG2 -0.78 0.15 -0.08 -0.04 2.03 1.29 2gdfB1 PRO 20 HG3 -0.26 -0.02 -0.07 -0.04 2.03 1.65 2gdfB1 PRO 20 HD2 -1.05 0.05 0.16 -0.04 3.68 2.80 2gdfB1 PRO 20 HD3 -0.34 0.19 0.10 -0.04 3.65 3.56 2gdfB1 ASN 21 H -0.58 0.11 0.05 -0.55 8.53 7.56 2gdfB1 ASN 21 HA -0.20 0.09 0.25 -0.75 4.76 4.14 2gdfB1 ASN 21 HB2 -0.16 -0.01 0.12 -0.04 2.88 2.79 2gdfB1 ASN 21 HB3 -0.08 -0.00 0.15 -0.04 2.79 2.82 2gdfB1 ASN 21 HD21 -0.03 -0.02 0.04 -0.04 7.03 6.98 2gdfB1 ASN 21 HD22 -0.02 -0.01 0.05 -0.04 7.74 7.72 2gdfB1 TYR 22 H -0.34 0.64 -0.41 -0.55 8.29 7.62 2gdfB1 TYR 22 HA -0.00 0.07 0.45 -0.75 4.56 4.32 2gdfB1 TYR 22 HB2 0.04 0.09 0.08 -0.04 3.06 3.23 2gdfB1 TYR 22 HB3 0.00 0.09 0.07 -0.04 2.98 3.10 2gdfB1 TYR 22 HD2 0.08 0.21 -0.38 -0.04 7.15 7.02 2gdfB1 TYR 22 HE2 0.04 -0.01 -0.16 -0.04 6.85 6.68 2gdfB1 PRO 23 HA 0.28 0.33 0.62 -0.51 4.44 5.17 2gdfB1 PRO 23 HB2 -0.14 0.21 0.17 -0.04 2.28 2.48 2gdfB1 PRO 23 HB3 -0.29 -0.04 0.14 -0.04 2.02 1.78 2gdfB1 PRO 23 HG2 -0.16 -0.04 0.18 -0.04 2.03 1.96 2gdfB1 PRO 23 HG3 -0.08 0.21 0.20 -0.04 2.03 2.32 2gdfB1 PRO 23 HD2 0.10 0.03 0.25 -0.04 3.68 4.02 2gdfB1 PRO 23 HD3 0.06 0.10 0.22 -0.04 3.65 4.00 2gdfB1 HIS 24 H 0.31 0.50 0.29 -0.55 8.41 8.96 2gdfB1 HIS 24 HA 0.41 0.06 0.86 -0.75 4.63 5.21 2gdfB1 HIS 24 HB2 0.23 0.01 0.01 -0.04 3.26 3.47 2gdfB1 HIS 24 HB3 0.40 0.01 -0.29 -0.04 3.20 3.27 2gdfB1 HIS 24 HD2 0.09 -0.01 -0.23 -0.04 6.97 6.77 2gdfB1 HIS 24 HE1 0.07 -0.05 -0.11 -0.04 7.75 7.62 2gdfB1 ILE 25 H 0.23 0.51 0.21 -0.55 8.25 8.65 2gdfB1 ILE 25 HA -0.14 0.33 0.95 -0.75 4.18 4.56 2gdfB1 ILE 25 HB -0.31 -0.05 0.00 -0.04 1.89 1.50 2gdfB1 ILE 25 HG12 -0.03 -0.03 -0.25 -0.04 1.49 1.14 2gdfB1 ILE 25 HG13 -0.16 0.15 -0.03 -0.04 1.21 1.13 2gdfB1 ILE 25 HG23 0.04 0.01 -0.16 -0.04 0.93 0.78 2gdfB1 ILE 25 HD13 -0.13 -0.02 -0.23 -0.04 0.88 0.46 2gdfB1 GLY 26 H -0.01 0.61 0.32 -0.55 8.43 8.81 2gdfB1 GLY 26 HA2 0.08 0.19 0.77 -0.51 4.01 4.54 2gdfB1 GLY 26 HA3 0.11 0.06 0.38 -0.51 4.01 4.04 2gdfB1 ILE 27 H 0.03 0.45 0.21 -0.55 8.25 8.39 2gdfB1 ILE 27 HA 0.08 0.24 0.98 -0.75 4.18 4.73 2gdfB1 ILE 27 HB 0.02 -0.02 0.05 -0.04 1.89 1.90 2gdfB1 ILE 27 HG12 0.13 0.02 -0.18 -0.04 1.49 1.42 2gdfB1 ILE 27 HG13 0.08 -0.10 -0.37 -0.04 1.21 0.78 2gdfB1 ILE 27 HG23 0.12 -0.00 -0.17 -0.04 0.93 0.83 2gdfB1 ILE 27 HD13 0.15 0.05 -0.35 -0.04 0.88 0.69 2gdfB1 ASP 28 H 0.08 0.81 0.32 -0.55 8.40 9.05 2gdfB1 ASP 28 HA -0.02 0.05 0.74 -0.75 4.63 4.64 2gdfB1 ASP 28 HB2 0.17 -0.05 0.08 -0.04 2.71 2.87 2gdfB1 ASP 28 HB3 0.23 0.19 -0.09 -0.04 2.70 2.98 2gdfB1 ILE 29 H -0.06 0.23 0.07 -0.55 8.25 7.94 2gdfB1 ILE 29 HA 0.07 0.18 1.10 -0.75 4.18 4.78 2gdfB1 ILE 29 HB 0.01 0.02 0.13 -0.04 1.89 2.01 2gdfB1 ILE 29 HG12 0.12 -0.01 -0.08 -0.04 1.49 1.48 2gdfB1 ILE 29 HG13 0.06 -0.06 -0.60 -0.04 1.21 0.58 2gdfB1 ILE 29 HG23 0.08 0.00 -0.09 -0.04 0.93 0.88 2gdfB1 ILE 29 HD13 0.21 0.00 -0.13 -0.04 0.88 0.92 2gdfB1 LYS 30 H 0.13 0.68 0.23 -0.55 8.42 8.91 2gdfB1 LYS 30 HA 0.18 0.08 0.38 -0.75 4.32 4.21 2gdfB1 LYS 30 HB2 0.01 0.15 0.00 -0.04 1.87 1.99 2gdfB1 LYS 30 HB3 0.03 -0.02 0.23 -0.04 1.79 2.00 2gdfB1 LYS 30 HG2 0.06 -0.03 0.08 -0.04 1.46 1.53 2gdfB1 LYS 30 HG3 0.06 -0.05 -0.10 -0.04 1.46 1.33 2gdfB1 LYS 30 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 2gdfB1 LYS 30 HD3 0.03 0.01 -0.05 -0.04 1.68 1.63 2gdfB1 LYS 30 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 2gdfB1 LYS 30 HE3 0.03 -0.01 0.04 -0.04 2.99 3.01 2gdfB1 SER 31 H -0.16 0.10 -0.54 -0.55 8.46 7.31 2gdfB1 SER 31 HA -0.87 0.12 0.43 -0.75 4.49 3.42 2gdfB1 SER 31 HB2 -0.23 0.15 0.00 -0.04 3.95 3.84 2gdfB1 SER 31 HB3 -0.19 0.04 -0.23 -0.04 3.93 3.50 2gdfB1 ILE 32 H -0.72 0.28 -0.00 -0.55 8.25 7.25 2gdfB1 ILE 32 HA -0.19 0.08 0.33 -0.75 4.18 3.65 2gdfB1 ILE 32 HB -0.09 0.01 0.05 -0.04 1.89 1.83 2gdfB1 ILE 32 HG12 0.08 0.02 0.02 -0.04 1.49 1.57 2gdfB1 ILE 32 HG13 0.04 -0.03 0.09 -0.04 1.21 1.28 2gdfB1 ILE 32 HG23 -0.12 0.01 -0.07 -0.04 0.93 0.71 2gdfB1 ILE 32 HD13 0.26 0.01 -0.03 -0.04 0.88 1.09 2gdfB1 ARG 33 H -0.24 0.04 -0.51 -0.55 8.46 7.19 2gdfB1 ARG 33 HA -0.06 0.16 0.56 -0.75 4.34 4.24 2gdfB1 ARG 33 HB2 -0.12 -0.08 0.05 -0.04 1.90 1.71 2gdfB1 ARG 33 HB3 -0.08 0.04 -0.01 -0.04 1.80 1.70 2gdfB1 ARG 33 HG2 -0.06 0.14 -0.08 -0.04 1.67 1.63 2gdfB1 ARG 33 HG3 -0.09 -0.02 -0.06 -0.04 1.67 1.45 2gdfB1 ARG 33 HD2 -0.09 -0.16 0.02 -0.04 3.22 2.95 2gdfB1 ARG 33 HD3 -0.06 -0.05 -0.04 -0.04 3.22 3.03 2gdfB1 SER 34 H -0.02 0.21 -0.01 -0.55 8.46 8.10 2gdfB1 SER 34 HA -0.05 0.01 0.13 -0.75 4.49 3.82 2gdfB1 SER 34 HB2 0.01 -0.03 -0.10 -0.04 3.95 3.79 2gdfB1 SER 34 HB3 0.01 0.06 -0.00 -0.04 3.93 3.96 2gdfB1 LYS 35 H -0.20 0.25 0.36 -0.55 8.42 8.28 2gdfB1 LYS 35 HA -0.23 0.10 0.69 -0.75 4.32 4.13 2gdfB1 LYS 35 HB2 -0.66 0.00 0.16 -0.04 1.87 1.33 2gdfB1 LYS 35 HB3 -1.66 -0.04 0.06 -0.04 1.79 0.10 2gdfB1 LYS 35 HG2 -0.38 -0.04 0.07 -0.04 1.46 1.07 2gdfB1 LYS 35 HG3 -0.23 0.01 0.13 -0.04 1.46 1.32 2gdfB1 LYS 35 HD2 -0.19 -0.09 0.13 -0.04 1.69 1.50 2gdfB1 LYS 35 HD3 -0.11 0.02 0.11 -0.04 1.68 1.67 2gdfB1 LYS 35 HE2 -0.11 0.01 0.02 -0.04 2.99 2.87 2gdfB1 LYS 35 HE3 -0.11 0.08 -0.02 -0.04 2.99 2.90 2gdfB1 SER 36 H -0.12 0.24 -0.11 -0.55 8.46 7.93 2gdfB1 SER 36 HA -0.00 0.11 0.62 -0.75 4.49 4.46 2gdfB1 SER 36 HB2 0.06 0.07 -0.10 -0.04 3.95 3.94 2gdfB1 SER 36 HB3 0.04 -0.15 -0.05 -0.04 3.93 3.73 2gdfB1 THR 37 H 0.06 0.26 0.24 -0.55 8.28 8.29 2gdfB1 THR 37 HA 0.12 0.35 1.01 -0.75 4.39 5.11 2gdfB1 THR 37 HB 0.17 0.01 0.05 -0.04 4.32 4.51 2gdfB1 THR 37 HG23 0.05 0.00 -0.24 -0.04 1.22 0.99 2gdfB1 ALA 38 H 0.19 0.54 0.33 -0.55 8.40 8.91 2gdfB1 ALA 38 HA 0.13 0.08 0.56 -0.75 4.34 4.35 2gdfB1 ALA 38 HB3 0.09 -0.00 0.03 -0.04 1.41 1.49 2gdfB1 ARG 39 H 0.05 0.10 0.13 -0.55 8.46 8.19 2gdfB1 ARG 39 HA 0.04 0.18 0.48 -0.75 4.34 4.29 2gdfB1 ARG 39 HB2 -0.43 -0.00 0.11 -0.04 1.90 1.54 2gdfB1 ARG 39 HB3 -0.09 -0.05 0.11 -0.04 1.80 1.73 2gdfB1 ARG 39 HG2 -0.09 -0.08 -0.28 -0.04 1.67 1.17 2gdfB1 ARG 39 HG3 -0.25 0.16 -0.07 -0.04 1.67 1.46 2gdfB1 ARG 39 HD2 -0.55 -0.02 -0.01 -0.04 3.22 2.60 2gdfB1 ARG 39 HD3 -0.19 -0.03 -0.04 -0.04 3.22 2.91 2gdfB1 TRP 40 H 0.35 0.88 0.18 -0.55 7.97 8.83 2gdfB1 TRP 40 HA 0.08 0.12 0.78 -0.75 4.62 4.84 2gdfB1 TRP 40 HB2 0.09 -0.03 -0.38 -0.04 3.23 2.87 2gdfB1 TRP 40 HB3 0.11 0.00 -0.58 -0.04 3.23 2.72 2gdfB1 TRP 40 HD1 0.16 0.04 -0.38 -0.04 7.22 6.99 2gdfB1 TRP 40 HE1 0.38 0.01 -0.27 -0.04 10.20 10.28 2gdfB1 TRP 40 HE3 -0.01 0.10 -0.23 -0.04 7.59 7.41 2gdfB1 TRP 40 HZ2 0.39 -0.01 -0.12 -0.04 7.44 7.65 2gdfB1 TRP 40 HZ3 -0.01 -0.07 -0.64 -0.04 7.13 6.37 2gdfB1 TRP 40 HH2 0.05 -0.00 -0.16 -0.04 7.19 7.04 2gdfB1 ASN 41 H 0.25 0.19 -0.12 -0.55 8.53 8.31 2gdfB1 ASN 41 HA -0.07 0.10 0.50 -0.75 4.76 4.54 2gdfB1 ASN 41 HB2 0.13 -0.02 0.09 -0.04 2.88 3.04 2gdfB1 ASN 41 HB3 0.00 0.05 0.05 -0.04 2.79 2.85 2gdfB1 ASN 41 HD21 0.04 0.01 -0.05 -0.04 7.03 6.98 2gdfB1 ASN 41 HD22 0.09 -0.01 -0.09 -0.04 7.74 7.70 2gdfB1 MET 42 H -0.51 0.49 0.20 -0.55 8.47 8.10 2gdfB1 MET 42 HA -0.45 -0.04 0.21 -0.75 4.52 3.49 2gdfB1 MET 42 HB2 -1.28 0.10 0.07 -0.04 2.15 1.01 2gdfB1 MET 42 HB3 -0.47 0.01 0.05 -0.04 2.03 1.58 2gdfB1 MET 42 HG2 -0.30 -0.05 -0.16 -0.04 2.63 2.08 2gdfB1 MET 42 HG3 -0.58 -0.05 -0.06 -0.04 2.56 1.82 2gdfB1 MET 42 HE3 -0.25 0.03 0.03 -0.04 2.10 1.87 2gdfB1 GLN 43 H -0.22 0.15 -0.00 -0.55 8.47 7.84 2gdfB1 GLN 43 HA -0.28 0.13 0.65 -0.75 4.36 4.11 2gdfB1 GLN 43 HB2 -1.68 -0.07 0.10 -0.04 2.15 0.46 2gdfB1 GLN 43 HB3 -0.46 0.01 0.02 -0.04 2.02 1.55 2gdfB1 GLN 43 HG2 -0.26 0.05 0.02 -0.04 2.40 2.17 2gdfB1 GLN 43 HG3 -0.41 0.21 -0.43 -0.04 2.39 1.72 2gdfB1 GLN 43 HE21 0.02 -0.09 -0.00 -0.04 6.97 6.85 2gdfB1 GLN 43 HE22 -0.02 0.11 -0.04 -0.04 7.69 7.70 2gdfB1 THR 44 H -0.13 0.17 0.04 -0.55 8.28 7.81 2gdfB1 THR 44 HA 0.02 0.17 0.57 -0.75 4.39 4.39 2gdfB1 THR 44 HB -0.04 0.04 0.10 -0.04 4.32 4.37 2gdfB1 THR 44 HG23 0.02 0.02 0.02 -0.04 1.22 1.24 2gdfB1 GLY 45 H 0.04 0.59 0.40 -0.55 8.43 8.91 2gdfB1 GLY 45 HA2 0.02 -0.06 0.35 -0.51 4.01 3.82 2gdfB1 GLY 45 HA3 -0.00 0.09 0.56 -0.51 4.01 4.15 2gdfB1 LYS 46 H -0.01 0.34 -0.33 -0.55 8.42 7.86 2gdfB1 LYS 46 HA 0.02 0.13 0.89 -0.75 4.32 4.61 2gdfB1 LYS 46 HB2 -0.08 0.09 -0.04 -0.04 1.87 1.80 2gdfB1 LYS 46 HB3 0.08 -0.05 0.05 -0.04 1.79 1.82 2gdfB1 LYS 46 HG2 -0.04 -0.01 -0.12 -0.04 1.46 1.25 2gdfB1 LYS 46 HG3 -0.11 0.12 -0.30 -0.04 1.46 1.13 2gdfB1 LYS 46 HD2 -0.32 -0.00 -0.06 -0.04 1.69 1.27 2gdfB1 LYS 46 HD3 -0.12 -0.06 -0.05 -0.04 1.68 1.41 2gdfB1 LYS 46 HE2 -0.05 -0.00 -0.06 -0.04 2.99 2.84 2gdfB1 LYS 46 HE3 -0.10 0.02 -0.04 -0.04 2.99 2.83 2gdfB1 VAL 47 H 0.04 0.10 0.17 -0.55 8.24 8.01 2gdfB1 VAL 47 HA -0.10 0.24 0.80 -0.75 4.13 4.32 2gdfB1 VAL 47 HB -0.00 -0.07 0.20 -0.04 2.12 2.21 2gdfB1 VAL 47 HG13 -0.06 -0.01 -0.09 -0.04 0.97 0.77 2gdfB1 VAL 47 HG23 0.02 -0.00 -0.00 -0.04 0.95 0.92 2gdfB1 GLY 48 H -0.82 0.57 0.44 -0.55 8.43 8.08 2gdfB1 GLY 48 HA2 -0.63 0.22 1.03 -0.51 4.01 4.12 2gdfB1 GLY 48 HA3 -1.26 -0.00 0.36 -0.51 4.01 2.60 2gdfB1 THR 49 H -0.33 0.61 0.40 -0.55 8.28 8.40 2gdfB1 THR 49 HA -0.21 0.24 1.20 -0.75 4.39 4.87 2gdfB1 THR 49 HB -0.18 -0.03 0.12 -0.04 4.32 4.19 2gdfB1 THR 49 HG23 -0.39 -0.00 -0.18 -0.04 1.22 0.61 2gdfB1 VAL 50 H -0.50 0.67 0.40 -0.55 8.24 8.26 2gdfB1 VAL 50 HA -0.37 0.48 1.30 -0.75 4.13 4.79 2gdfB1 VAL 50 HB -1.44 -0.09 0.14 -0.04 2.12 0.68 2gdfB1 VAL 50 HG13 -0.24 0.01 -0.12 -0.04 0.97 0.58 2gdfB1 VAL 50 HG23 -0.58 -0.01 -0.11 -0.04 0.95 0.22 2gdfB1 HIS 51 H -0.21 0.44 0.36 -0.55 8.41 8.46 2gdfB1 HIS 51 HA -0.06 0.32 1.16 -0.75 4.63 5.29 2gdfB1 HIS 51 HB2 -0.04 -0.06 0.08 -0.04 3.26 3.20 2gdfB1 HIS 51 HB3 -0.03 0.02 0.05 -0.04 3.20 3.19 2gdfB1 HIS 51 HD2 -0.04 -0.01 -0.09 -0.04 6.97 6.79 2gdfB1 HIS 51 HE1 -0.02 -0.02 -0.09 -0.04 7.75 7.58 2gdfB1 ILE 52 H 0.07 0.64 0.42 -0.55 8.25 8.83 2gdfB1 ILE 52 HA 0.09 0.35 1.19 -0.75 4.18 5.05 2gdfB1 ILE 52 HB 0.03 -0.08 0.11 -0.04 1.89 1.90 2gdfB1 ILE 52 HG12 0.13 0.04 -0.07 -0.04 1.49 1.54 2gdfB1 ILE 52 HG13 0.02 -0.12 -0.65 -0.04 1.21 0.41 2gdfB1 ILE 52 HG23 0.34 0.03 -0.12 -0.04 0.93 1.14 2gdfB1 ILE 52 HD13 0.13 -0.00 -0.12 -0.04 0.88 0.85 2gdfB1 SER 53 H 0.07 0.60 0.41 -0.55 8.46 9.00 2gdfB1 SER 53 HA -0.05 0.29 1.25 -0.75 4.49 5.23 2gdfB1 SER 53 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.95 2gdfB1 SER 53 HB3 -0.07 -0.01 -0.04 -0.04 3.93 3.76 2gdfB1 TYR 54 H -0.36 0.65 0.47 -0.55 8.29 8.50 2gdfB1 TYR 54 HA -0.23 0.28 0.52 -0.75 4.56 4.37 2gdfB1 TYR 54 HB2 -0.43 0.12 0.08 -0.04 3.06 2.78 2gdfB1 TYR 54 HB3 -1.74 -0.04 0.02 -0.04 2.98 1.17 2gdfB1 TYR 54 HD2 -0.13 0.02 -0.33 -0.04 7.15 6.67 2gdfB1 TYR 54 HE2 0.00 0.13 -0.10 -0.04 6.85 6.84 2gdfB1 ASN 55 H -0.80 0.30 0.22 -0.55 8.53 7.71 2gdfB1 ASN 55 HA -0.36 0.27 1.09 -0.75 4.76 5.00 2gdfB1 ASN 55 HB2 -0.21 0.12 0.00 -0.04 2.88 2.74 2gdfB1 ASN 55 HB3 -0.27 -0.04 0.20 -0.04 2.79 2.64 2gdfB1 ASN 55 HD21 -0.09 0.03 0.04 -0.04 7.03 6.97 2gdfB1 ASN 55 HD22 -0.12 0.08 0.07 -0.04 7.74 7.73 2gdfB1 SER 56 H -0.22 0.84 0.42 -0.55 8.46 8.95 2gdfB1 SER 56 HA -0.36 0.05 0.53 -0.75 4.49 3.96 2gdfB1 SER 56 HB2 -0.04 0.00 0.19 -0.04 3.95 4.07 2gdfB1 SER 56 HB3 0.18 0.07 0.19 -0.04 3.93 4.32 2gdfB1 VAL 57 H -0.14 -0.01 -0.22 -0.55 8.24 7.31 2gdfB1 VAL 57 HA -0.02 0.23 0.72 -0.75 4.13 4.30 2gdfB1 VAL 57 HB -0.07 -0.10 0.12 -0.04 2.12 2.03 2gdfB1 VAL 57 HG13 -0.03 0.02 -0.08 -0.04 0.97 0.83 2gdfB1 VAL 57 HG23 -0.00 0.01 0.06 -0.04 0.95 0.97 2gdfB1 ALA 58 H -0.14 -0.03 0.02 -0.55 8.40 7.70 2gdfB1 ALA 58 HA -0.07 0.10 0.45 -0.75 4.34 4.07 2gdfB1 ALA 58 HB3 -0.12 -0.00 0.10 -0.04 1.41 1.35 2gdfB1 LYS 59 H -0.23 0.28 -0.24 -0.55 8.42 7.68 2gdfB1 LYS 59 HA -0.00 0.02 0.30 -0.75 4.32 3.88 2gdfB1 LYS 59 HB2 -0.05 0.18 -0.26 -0.04 1.87 1.70 2gdfB1 LYS 59 HB3 -0.02 -0.14 0.10 -0.04 1.79 1.70 2gdfB1 LYS 59 HG2 0.01 -0.17 -0.03 -0.04 1.46 1.24 2gdfB1 LYS 59 HG3 -0.04 0.10 0.00 -0.04 1.46 1.48 2gdfB1 LYS 59 HD2 -0.04 0.13 -0.08 -0.04 1.69 1.66 2gdfB1 LYS 59 HD3 -0.04 -0.08 -0.03 -0.04 1.68 1.50 2gdfB1 LYS 59 HE2 -0.08 -0.17 0.07 -0.04 2.99 2.76 2gdfB1 LYS 59 HE3 -0.07 0.27 0.12 -0.04 2.99 3.28 2gdfB1 ARG 60 H -0.11 0.06 -0.13 -0.55 8.46 7.72 2gdfB1 ARG 60 HA 0.05 0.27 1.08 -0.75 4.34 4.99 2gdfB1 ARG 60 HB2 -0.02 0.08 -0.20 -0.04 1.90 1.72 2gdfB1 ARG 60 HB3 -0.02 -0.07 -0.02 -0.04 1.80 1.65 2gdfB1 ARG 60 HG2 0.05 0.06 -0.40 -0.04 1.67 1.34 2gdfB1 ARG 60 HG3 0.01 -0.02 -0.22 -0.04 1.67 1.40 2gdfB1 ARG 60 HD2 0.01 -0.03 -0.15 -0.04 3.22 3.01 2gdfB1 ARG 60 HD3 0.02 -0.02 -0.14 -0.04 3.22 3.05 2gdfB1 LEU 61 H 0.15 0.60 0.25 -0.55 8.37 8.82 2gdfB1 LEU 61 HA 0.19 0.28 1.02 -0.75 4.35 5.09 2gdfB1 LEU 61 HB2 0.14 -0.02 0.10 -0.04 1.64 1.82 2gdfB1 LEU 61 HB3 0.19 -0.01 0.17 -0.04 1.64 1.95 2gdfB1 LEU 61 HG 0.16 -0.05 -0.06 -0.04 1.64 1.65 2gdfB1 LEU 61 HD13 0.20 -0.01 -0.19 -0.04 0.93 0.88 2gdfB1 LEU 61 HD23 0.24 -0.00 0.02 -0.04 0.89 1.10 2gdfB1 SER 62 H 0.09 0.57 0.40 -0.55 8.46 8.98 2gdfB1 SER 62 HA 0.08 0.32 1.16 -0.75 4.49 5.30 2gdfB1 SER 62 HB2 0.03 -0.07 0.05 -0.04 3.95 3.92 2gdfB1 SER 62 HB3 0.04 0.02 0.01 -0.04 3.93 3.95 2gdfB1 ALA 63 H 0.06 0.49 0.38 -0.55 8.40 8.78 2gdfB1 ALA 63 HA 0.05 0.38 1.01 -0.75 4.34 5.03 2gdfB1 ALA 63 HB3 0.04 -0.01 -0.04 -0.04 1.41 1.36 2gdfB1 VAL 64 H -0.01 0.54 0.45 -0.55 8.24 8.68 2gdfB1 VAL 64 HA -0.00 0.30 1.07 -0.75 4.13 4.75 2gdfB1 VAL 64 HB 0.05 -0.02 -0.16 -0.04 2.12 1.95 2gdfB1 VAL 64 HG13 0.04 0.00 -0.04 -0.04 0.97 0.93 2gdfB1 VAL 64 HG23 0.10 -0.01 -0.05 -0.04 0.95 0.94 2gdfB1 VAL 65 H -0.03 0.57 0.41 -0.55 8.24 8.64 2gdfB1 VAL 65 HA -0.16 0.39 1.03 -0.75 4.13 4.63 2gdfB1 VAL 65 HB 0.01 -0.04 -0.09 -0.04 2.12 1.96 2gdfB1 VAL 65 HG13 -0.12 -0.01 -0.08 -0.04 0.97 0.73 2gdfB1 VAL 65 HG23 -0.31 0.03 -0.11 -0.04 0.95 0.52 2gdfB1 SER 66 H -0.16 0.45 0.37 -0.55 8.46 8.57 2gdfB1 SER 66 HA 0.04 0.26 0.59 -0.75 4.49 4.62 2gdfB1 SER 66 HB2 0.04 0.20 -0.02 -0.04 3.95 4.13 2gdfB1 SER 66 HB3 0.02 -0.05 -0.14 -0.04 3.93 3.73 2gdfB1 TYR 67 H 0.19 0.39 0.11 -0.55 8.29 8.44 2gdfB1 TYR 67 HA -0.02 0.21 0.97 -0.75 4.56 4.96 2gdfB1 TYR 67 HB2 0.03 -0.02 0.09 -0.04 3.06 3.12 2gdfB1 TYR 67 HB3 -0.00 -0.00 0.03 -0.04 2.98 2.96 2gdfB1 TYR 67 HD2 0.03 0.06 -0.27 -0.04 7.15 6.93 2gdfB1 TYR 67 HE2 0.19 0.11 -0.15 -0.04 6.85 6.96 2gdfB1 SER 68 H 0.06 0.25 0.13 -0.55 8.46 8.35 2gdfB1 SER 68 HA 0.04 0.04 0.41 -0.75 4.49 4.22 2gdfB1 SER 68 HB2 0.07 0.00 0.08 -0.04 3.95 4.06 2gdfB1 SER 68 HB3 0.04 -0.02 0.08 -0.04 3.93 4.00 2gdfB1 GLY 69 H 0.06 0.08 -0.02 -0.55 8.43 8.00 2gdfB1 GLY 69 HA2 0.03 0.19 0.86 -0.51 4.01 4.58 2gdfB1 GLY 69 HA3 0.03 -0.04 0.39 -0.51 4.01 3.88 2gdfB1 SER 70 H 0.07 0.56 -0.05 -0.55 8.46 8.50 2gdfB1 SER 70 HA 0.05 0.11 0.92 -0.75 4.49 4.82 2gdfB1 SER 70 HB2 0.16 0.11 0.11 -0.04 3.95 4.29 2gdfB1 SER 70 HB3 0.13 0.06 0.12 -0.04 3.93 4.20 2gdfB1 SER 71 H 0.07 0.07 0.18 -0.55 8.46 8.23 2gdfB1 SER 71 HA 0.06 0.08 0.53 -0.75 4.49 4.40 2gdfB1 SER 71 HB2 0.07 0.01 0.05 -0.04 3.95 4.04 2gdfB1 SER 71 HB3 0.05 0.02 0.19 -0.04 3.93 4.15 2gdfB1 SER 72 H 0.06 0.20 0.28 -0.55 8.46 8.45 2gdfB1 SER 72 HA 0.10 0.30 1.12 -0.75 4.49 5.25 2gdfB1 SER 72 HB2 0.05 0.09 0.02 -0.04 3.95 4.07 2gdfB1 SER 72 HB3 0.05 -0.03 -0.04 -0.04 3.93 3.87 2gdfB1 THR 73 H 0.08 0.56 0.41 -0.55 8.28 8.79 2gdfB1 THR 73 HA 0.07 0.14 0.94 -0.75 4.39 4.79 2gdfB1 THR 73 HB 0.13 0.01 0.01 -0.04 4.32 4.42 2gdfB1 THR 73 HG23 0.22 -0.04 0.04 -0.04 1.22 1.40 2gdfB1 THR 74 H 0.05 0.23 0.23 -0.55 8.28 8.24 2gdfB1 THR 74 HA 0.03 0.32 1.17 -0.75 4.39 5.15 2gdfB1 THR 74 HB 0.03 0.07 0.07 -0.04 4.32 4.45 2gdfB1 THR 74 HG23 0.03 -0.01 -0.17 -0.04 1.22 1.03 2gdfB1 VAL 75 H 0.04 0.53 0.31 -0.55 8.24 8.57 2gdfB1 VAL 75 HA 0.07 0.15 0.71 -0.75 4.13 4.31 2gdfB1 VAL 75 HB 0.07 0.01 -0.27 -0.04 2.12 1.89 2gdfB1 VAL 75 HG13 0.05 -0.01 -0.29 -0.04 0.97 0.68 2gdfB1 VAL 75 HG23 0.08 0.06 -0.28 -0.04 0.95 0.77 2gdfB1 SER 76 H 0.09 0.25 0.17 -0.55 8.46 8.43 2gdfB1 SER 76 HA 0.10 0.36 1.10 -0.75 4.49 5.30 2gdfB1 SER 76 HB2 0.07 -0.02 -0.00 -0.04 3.95 3.95 2gdfB1 SER 76 HB3 0.06 -0.01 -0.06 -0.04 3.93 3.88 2gdfB1 TYR 77 H 0.16 0.52 0.24 -0.55 8.29 8.66 2gdfB1 TYR 77 HA 0.04 0.07 0.56 -0.75 4.56 4.47 2gdfB1 TYR 77 HB2 0.05 0.06 -0.18 -0.04 3.06 2.95 2gdfB1 TYR 77 HB3 0.05 -0.06 -0.01 -0.04 2.98 2.92 2gdfB1 TYR 77 HD2 0.03 -0.04 -0.07 -0.04 7.15 7.03 2gdfB1 TYR 77 HE2 0.02 -0.03 0.00 -0.04 6.85 6.80 2gdfB1 ASP 78 H -0.29 0.14 0.13 -0.55 8.40 7.83 2gdfB1 ASP 78 HA -0.12 0.29 0.85 -0.75 4.63 4.89 2gdfB1 ASP 78 HB2 -0.24 -0.03 0.21 -0.04 2.71 2.60 2gdfB1 ASP 78 HB3 -0.15 0.04 0.08 -0.04 2.70 2.63 2gdfB1 VAL 79 H -0.04 0.59 0.28 -0.55 8.24 8.53 2gdfB1 VAL 79 HA -0.11 0.08 0.67 -0.75 4.13 4.02 2gdfB1 VAL 79 HB 0.05 0.10 -0.27 -0.04 2.12 1.96 2gdfB1 VAL 79 HG13 0.09 0.03 -0.05 -0.04 0.97 1.00 2gdfB1 VAL 79 HG23 0.06 -0.02 -0.30 -0.04 0.95 0.65 2gdfB1 ASP 80 H -0.03 0.21 0.09 -0.55 8.40 8.12 2gdfB1 ASP 80 HA 0.05 0.11 0.79 -0.75 4.63 4.82 2gdfB1 ASP 80 HB2 -0.06 0.10 0.13 -0.04 2.71 2.84 2gdfB1 ASP 80 HB3 -0.06 0.02 0.20 -0.04 2.70 2.81 2gdfB1 LEU 81 H 0.05 0.22 0.07 -0.55 8.37 8.16 2gdfB1 LEU 81 HA -0.08 0.13 0.24 -0.75 4.35 3.89 2gdfB1 LEU 81 HB2 -0.36 -0.01 0.01 -0.04 1.64 1.23 2gdfB1 LEU 81 HB3 -0.12 0.04 -0.03 -0.04 1.64 1.48 2gdfB1 LEU 81 HG -0.49 0.09 -0.15 -0.04 1.64 1.05 2gdfB1 LEU 81 HD13 -0.81 0.00 -0.11 -0.04 0.93 -0.03 2gdfB1 LEU 81 HD23 -0.05 0.01 -0.11 -0.04 0.89 0.70 2gdfB1 ASN 82 H -0.26 0.06 -0.22 -0.55 8.53 7.58 2gdfB1 ASN 82 HA -0.14 0.26 0.70 -0.75 4.76 4.83 2gdfB1 ASN 82 HB2 -0.89 0.00 0.01 -0.04 2.88 1.96 2gdfB1 ASN 82 HB3 -0.91 -0.01 -0.01 -0.04 2.79 1.82 2gdfB1 ASN 82 HD21 -0.03 -0.02 -0.08 -0.04 7.03 6.86 2gdfB1 ASN 82 HD22 -0.57 0.01 -0.11 -0.04 7.74 7.02 2gdfB1 ASN 83 H -0.13 0.26 -0.32 -0.55 8.53 7.79 2gdfB1 ASN 83 HA -0.05 0.19 0.82 -0.75 4.76 4.97 2gdfB1 ASN 83 HB2 -0.05 0.06 0.07 -0.04 2.88 2.92 2gdfB1 ASN 83 HB3 -0.03 0.01 0.12 -0.04 2.79 2.85 2gdfB1 ASN 83 HD21 -0.04 -0.01 -0.01 -0.04 7.03 6.93 2gdfB1 ASN 83 HD22 -0.04 0.01 0.02 -0.04 7.74 7.69 2gdfB1 VAL 84 H -0.04 0.11 -0.58 -0.55 8.24 7.18 2gdfB1 VAL 84 HA 0.01 0.15 0.67 -0.75 4.13 4.20 2gdfB1 VAL 84 HB -0.01 0.05 0.07 -0.04 2.12 2.19 2gdfB1 VAL 84 HG13 0.04 -0.01 -0.20 -0.04 0.97 0.75 2gdfB1 VAL 84 HG23 0.02 0.00 -0.16 -0.04 0.95 0.77 2gdfB1 LEU 85 H -0.01 0.46 0.14 -0.55 8.37 8.41 2gdfB1 LEU 85 HA 0.04 0.13 0.49 -0.75 4.35 4.26 2gdfB1 LEU 85 HB2 0.03 0.02 -0.04 -0.04 1.64 1.61 2gdfB1 LEU 85 HB3 0.05 0.10 -0.12 -0.04 1.64 1.63 2gdfB1 LEU 85 HG 0.02 -0.08 -0.18 -0.04 1.64 1.36 2gdfB1 LEU 85 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.73 2gdfB1 LEU 85 HD23 0.03 -0.01 -0.27 -0.04 0.89 0.60 2gdfB1 PRO 86 HA 0.11 0.10 0.60 -0.51 4.44 4.74 2gdfB1 PRO 86 HB2 0.16 0.11 0.02 -0.04 2.28 2.54 2gdfB1 PRO 86 HB3 0.12 -0.01 0.14 -0.04 2.02 2.23 2gdfB1 PRO 86 HG2 0.09 0.02 0.11 -0.04 2.03 2.20 2gdfB1 PRO 86 HG3 0.07 0.03 0.08 -0.04 2.03 2.17 2gdfB1 PRO 86 HD2 0.07 0.09 0.02 -0.04 3.68 3.81 2gdfB1 PRO 86 HD3 0.06 0.18 0.12 -0.04 3.65 3.97 2gdfB1 GLU 87 H 0.19 0.10 0.11 -0.55 8.60 8.46 2gdfB1 GLU 87 HA 0.18 0.04 0.39 -0.75 4.29 4.13 2gdfB1 GLU 87 HB2 0.24 -0.04 0.09 -0.04 2.09 2.34 2gdfB1 GLU 87 HB3 0.14 0.25 0.09 -0.04 1.99 2.43 2gdfB1 GLU 87 HG2 0.33 -0.02 -0.16 -0.04 2.34 2.44 2gdfB1 GLU 87 HG3 0.21 0.02 0.01 -0.04 2.34 2.54 2gdfB1 TRP 88 H 0.35 0.05 -0.10 -0.55 7.97 7.73 2gdfB1 TRP 88 HA 0.14 0.36 0.98 -0.75 4.62 5.35 2gdfB1 TRP 88 HB2 0.03 -0.07 0.07 -0.04 3.23 3.22 2gdfB1 TRP 88 HB3 0.03 0.05 -0.09 -0.04 3.23 3.18 2gdfB1 TRP 88 HD1 0.00 -0.07 -0.07 -0.04 7.22 7.04 2gdfB1 TRP 88 HE1 -0.32 -0.02 -0.06 -0.04 10.20 9.76 2gdfB1 TRP 88 HE3 0.05 0.01 -0.47 -0.04 7.59 7.13 2gdfB1 TRP 88 HZ2 -0.52 -0.02 -0.05 -0.04 7.44 6.82 2gdfB1 TRP 88 HZ3 0.06 0.13 -0.15 -0.04 7.13 7.13 2gdfB1 TRP 88 HH2 -0.06 0.01 -0.04 -0.04 7.19 7.07 2gdfB1 VAL 89 H 0.25 0.54 0.26 -0.55 8.24 8.74 2gdfB1 VAL 89 HA 0.11 0.08 0.92 -0.75 4.13 4.49 2gdfB1 VAL 89 HB 0.00 0.18 0.06 -0.04 2.12 2.32 2gdfB1 VAL 89 HG13 0.07 -0.02 -0.42 -0.04 0.97 0.56 2gdfB1 VAL 89 HG23 0.04 -0.00 -0.18 -0.04 0.95 0.76 2gdfB1 ARG 90 H 0.01 0.63 0.12 -0.55 8.46 8.67 2gdfB1 ARG 90 HA 0.03 0.15 0.78 -0.75 4.34 4.55 2gdfB1 ARG 90 HB2 -0.03 0.04 -0.01 -0.04 1.90 1.86 2gdfB1 ARG 90 HB3 -0.04 0.06 -0.03 -0.04 1.80 1.74 2gdfB1 ARG 90 HG2 0.02 0.03 0.02 -0.04 1.67 1.70 2gdfB1 ARG 90 HG3 -0.01 -0.18 0.01 -0.04 1.67 1.46 2gdfB1 ARG 90 HD2 -0.07 0.11 0.00 -0.04 3.22 3.22 2gdfB1 ARG 90 HD3 -0.06 0.05 -0.08 -0.04 3.22 3.09 2gdfB1 VAL 91 H -0.06 0.18 0.14 -0.55 8.24 7.95 2gdfB1 VAL 91 HA -0.43 0.32 1.04 -0.75 4.13 4.30 2gdfB1 VAL 91 HB -0.13 0.05 0.10 -0.04 2.12 2.10 2gdfB1 VAL 91 HG13 -0.59 -0.01 -0.13 -0.04 0.97 0.20 2gdfB1 VAL 91 HG23 -0.24 -0.01 -0.04 -0.04 0.95 0.62 2gdfB1 GLY 92 H -0.82 0.61 0.37 -0.55 8.43 8.04 2gdfB1 GLY 92 HA2 0.03 0.16 1.00 -0.51 4.01 4.69 2gdfB1 GLY 92 HA3 -0.79 0.04 0.21 -0.51 4.01 2.96 2gdfB1 LEU 93 H -0.42 0.70 0.41 -0.55 8.37 8.51 2gdfB1 LEU 93 HA -0.33 0.27 0.96 -0.75 4.35 4.50 2gdfB1 LEU 93 HB2 -0.61 -0.09 0.16 -0.04 1.64 1.06 2gdfB1 LEU 93 HB3 -0.57 0.04 0.11 -0.04 1.64 1.18 2gdfB1 LEU 93 HG -2.11 -0.05 -0.13 -0.04 1.64 -0.70 2gdfB1 LEU 93 HD13 -0.97 -0.02 -0.02 -0.04 0.93 -0.12 2gdfB1 LEU 93 HD23 -0.94 0.03 0.12 -0.04 0.89 0.07 2gdfB1 SER 94 H -0.08 0.44 0.27 -0.55 8.46 8.55 2gdfB1 SER 94 HA -0.08 0.29 1.06 -0.75 4.49 5.01 2gdfB1 SER 94 HB2 -0.25 0.13 0.15 -0.04 3.95 3.93 2gdfB1 SER 94 HB3 -0.36 -0.06 -0.17 -0.04 3.93 3.30 2gdfB1 ALA 95 H -0.10 0.66 0.37 -0.55 8.40 8.78 2gdfB1 ALA 95 HA -0.07 0.21 0.60 -0.75 4.34 4.33 2gdfB1 ALA 95 HB3 -0.06 -0.03 0.04 -0.04 1.41 1.32 2gdfB1 THR 96 H -0.03 0.35 0.28 -0.55 8.28 8.34 2gdfB1 THR 96 HA -0.03 0.27 0.77 -0.75 4.39 4.64 2gdfB1 THR 96 HB -0.03 -0.07 0.17 -0.04 4.32 4.35 2gdfB1 THR 96 HG23 -0.06 0.00 -0.17 -0.04 1.22 0.96 2gdfB1 THR 97 H -0.02 0.53 0.37 -0.55 8.28 8.61 2gdfB1 THR 97 HA -0.01 0.18 0.29 -0.75 4.39 4.09 2gdfB1 THR 97 HB -0.01 0.04 0.22 -0.04 4.32 4.53 2gdfB1 THR 97 HG23 0.02 0.08 0.13 -0.04 1.22 1.41 2gdfB1 GLY 98 H -0.08 0.64 0.06 -0.55 8.43 8.50 2gdfB1 GLY 98 HA2 -0.08 0.16 0.96 -0.51 4.01 4.53 2gdfB1 GLY 98 HA3 -0.13 -0.06 0.43 -0.51 4.01 3.73 2gdfB1 LEU 99 H -0.26 0.09 0.18 -0.55 8.37 7.83 2gdfB1 LEU 99 HA -0.22 0.13 0.72 -0.75 4.35 4.23 2gdfB1 LEU 99 HB2 -0.28 0.01 0.11 -0.04 1.64 1.43 2gdfB1 LEU 99 HB3 -0.73 -0.03 0.11 -0.04 1.64 0.95 2gdfB1 LEU 99 HG -0.37 0.01 -0.00 -0.04 1.64 1.24 2gdfB1 LEU 99 HD13 -0.15 0.01 0.02 -0.04 0.93 0.77 2gdfB1 LEU 99 HD23 -0.58 0.00 -0.05 -0.04 0.89 0.22 2gdfB1 TYR 100 H -0.51 0.00 0.10 -0.55 8.29 7.33 2gdfB1 TYR 100 HA -0.04 0.13 0.74 -0.75 4.56 4.64 2gdfB1 TYR 100 HB2 -0.27 0.01 -0.02 -0.04 3.06 2.73 2gdfB1 TYR 100 HB3 -0.02 0.09 0.01 -0.04 2.98 3.01 2gdfB1 TYR 100 HD2 -0.18 0.01 0.01 -0.04 7.15 6.95 2gdfB1 TYR 100 HE2 0.07 0.01 -0.03 -0.04 6.85 6.86 2gdfB1 LYS 101 H 0.13 0.10 0.09 -0.55 8.42 8.18 2gdfB1 LYS 101 HA 0.02 0.30 0.94 -0.75 4.32 4.83 2gdfB1 LYS 101 HB2 0.03 -0.05 -0.03 -0.04 1.87 1.77 2gdfB1 LYS 101 HB3 0.01 0.04 -0.45 -0.04 1.79 1.35 2gdfB1 LYS 101 HG2 0.07 -0.16 -0.01 -0.04 1.46 1.31 2gdfB1 LYS 101 HG3 0.04 0.01 -0.10 -0.04 1.46 1.37 2gdfB1 LYS 101 HD2 0.01 0.04 -0.31 -0.04 1.69 1.40 2gdfB1 LYS 101 HD3 0.00 0.08 -0.15 -0.04 1.68 1.58 2gdfB1 LYS 101 HE2 0.03 0.08 -0.01 -0.04 2.99 3.05 2gdfB1 LYS 101 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.93 2gdfB1 GLU 102 H 0.04 0.31 0.16 -0.55 8.60 8.56 2gdfB1 GLU 102 HA 0.06 0.16 0.53 -0.75 4.29 4.29 2gdfB1 GLU 102 HB2 0.09 0.00 0.07 -0.04 2.09 2.22 2gdfB1 GLU 102 HB3 0.08 0.16 0.29 -0.04 1.99 2.47 2gdfB1 GLU 102 HG2 0.06 0.13 -0.38 -0.04 2.34 2.11 2gdfB1 GLU 102 HG3 0.08 0.08 -0.56 -0.04 2.34 1.90 2gdfB1 THR 103 H 0.07 0.47 0.38 -0.55 8.28 8.65 2gdfB1 THR 103 HA 0.05 0.13 0.79 -0.75 4.39 4.60 2gdfB1 THR 103 HB 0.05 0.02 0.08 -0.04 4.32 4.44 2gdfB1 THR 103 HG23 0.05 0.03 0.07 -0.04 1.22 1.33 2gdfB1 ASN 104 H 0.03 0.18 -0.03 -0.55 8.53 8.17 2gdfB1 ASN 104 HA 0.09 0.17 0.66 -0.75 4.76 4.93 2gdfB1 ASN 104 HB2 -0.01 -0.14 0.10 -0.04 2.88 2.79 2gdfB1 ASN 104 HB3 -0.02 0.05 0.06 -0.04 2.79 2.83 2gdfB1 ASN 104 HD21 0.08 -0.09 -0.19 -0.04 7.03 6.80 2gdfB1 ASN 104 HD22 0.09 -0.01 -0.05 -0.04 7.74 7.73 2gdfB1 THR 105 H 0.11 0.44 -0.06 -0.55 8.28 8.22 2gdfB1 THR 105 HA -0.04 0.31 1.02 -0.75 4.39 4.92 2gdfB1 THR 105 HB -0.02 0.00 -0.05 -0.04 4.32 4.21 2gdfB1 THR 105 HG23 0.07 0.00 0.08 -0.04 1.22 1.33 2gdfB1 ILE 106 H -0.05 0.87 0.39 -0.55 8.25 8.91 2gdfB1 ILE 106 HA 0.19 0.26 1.27 -0.75 4.18 5.14 2gdfB1 ILE 106 HB -0.16 0.01 0.13 -0.04 1.89 1.83 2gdfB1 ILE 106 HG12 -0.02 0.03 -0.03 -0.04 1.49 1.42 2gdfB1 ILE 106 HG13 0.06 -0.01 -0.43 -0.04 1.21 0.78 2gdfB1 ILE 106 HG23 0.24 0.01 -0.08 -0.04 0.93 1.06 2gdfB1 ILE 106 HD13 -0.30 0.01 -0.12 -0.04 0.88 0.43 2gdfB1 LEU 107 H 0.25 0.61 0.35 -0.55 8.37 9.03 2gdfB1 LEU 107 HA 0.24 0.09 0.64 -0.75 4.35 4.56 2gdfB1 LEU 107 HB2 0.15 0.01 0.04 -0.04 1.64 1.80 2gdfB1 LEU 107 HB3 0.14 -0.00 -0.00 -0.04 1.64 1.74 2gdfB1 LEU 107 HG 0.10 0.02 -0.06 -0.04 1.64 1.65 2gdfB1 LEU 107 HD13 0.11 0.01 -0.29 -0.04 0.93 0.72 2gdfB1 LEU 107 HD23 0.06 0.00 -0.20 -0.04 0.89 0.71 2gdfB1 SER 108 H 0.31 0.23 0.34 -0.55 8.46 8.80 2gdfB1 SER 108 HA 0.09 0.23 0.60 -0.75 4.49 4.66 2gdfB1 SER 108 HB2 -0.35 0.18 0.25 -0.04 3.95 3.98 2gdfB1 SER 108 HB3 -0.05 -0.01 0.04 -0.04 3.93 3.87 2gdfB1 TRP 109 H 0.28 0.56 0.36 -0.55 7.97 8.63 2gdfB1 TRP 109 HA 0.25 0.25 0.95 -0.75 4.62 5.32 2gdfB1 TRP 109 HB2 0.46 0.01 -0.16 -0.04 3.23 3.51 2gdfB1 TRP 109 HB3 0.72 -0.05 0.04 -0.04 3.23 3.89 2gdfB1 TRP 109 HD1 0.23 0.28 0.25 -0.04 7.22 7.93 2gdfB1 TRP 109 HE1 0.22 -0.01 -0.06 -0.04 10.20 10.30 2gdfB1 TRP 109 HE3 0.48 -0.04 -0.14 -0.04 7.59 7.85 2gdfB1 TRP 109 HZ2 0.32 -0.01 -0.26 -0.04 7.44 7.44 2gdfB1 TRP 109 HZ3 0.12 -0.01 -0.30 -0.04 7.13 6.89 2gdfB1 TRP 109 HH2 0.05 0.11 -0.13 -0.04 7.19 7.18 2gdfB1 SER 110 H 0.28 0.77 0.47 -0.55 8.46 9.43 2gdfB1 SER 110 HA -0.56 0.25 0.88 -0.75 4.49 4.31 2gdfB1 SER 110 HB2 -0.24 0.09 0.23 -0.04 3.95 3.99 2gdfB1 SER 110 HB3 -0.12 -0.07 0.04 -0.04 3.93 3.74 2gdfB1 PHE 111 H -1.09 0.66 0.41 -0.55 8.34 7.77 2gdfB1 PHE 111 HA -0.37 0.27 1.02 -0.75 4.62 4.78 2gdfB1 PHE 111 HB2 -0.65 0.05 -0.06 -0.04 3.15 2.45 2gdfB1 PHE 111 HB3 -2.28 -0.08 0.02 -0.04 3.06 0.67 2gdfB1 PHE 111 HD2 -0.23 -0.04 -0.11 -0.04 7.28 6.86 2gdfB1 PHE 111 HE2 -0.04 -0.04 -0.15 -0.04 7.38 7.10 2gdfB1 PHE 111 HZ -0.00 -0.03 -0.15 -0.04 7.32 7.11 2gdfB1 THR 112 H -0.73 0.78 0.47 -0.55 8.28 8.26 2gdfB1 THR 112 HA -0.36 0.37 1.16 -0.75 4.39 4.80 2gdfB1 THR 112 HB -0.20 -0.08 0.11 -0.04 4.32 4.11 2gdfB1 THR 112 HG23 -0.12 0.00 0.00 -0.04 1.22 1.06 2gdfB1 SER 113 H -0.22 0.57 0.42 -0.55 8.46 8.69 2gdfB1 SER 113 HA -0.06 0.28 1.14 -0.75 4.49 5.09 2gdfB1 SER 113 HB2 -0.10 -0.02 -0.17 -0.04 3.95 3.62 2gdfB1 SER 113 HB3 0.11 -0.07 0.06 -0.04 3.93 3.99 2gdfB1 LYS 114 H 0.03 0.63 0.45 -0.55 8.42 8.97 2gdfB1 LYS 114 HA -0.02 0.26 1.17 -0.75 4.32 4.98 2gdfB1 LYS 114 HB2 -0.03 -0.06 0.09 -0.04 1.87 1.82 2gdfB1 LYS 114 HB3 -0.04 0.02 0.04 -0.04 1.79 1.77 2gdfB1 LYS 114 HG2 -0.04 0.04 0.07 -0.04 1.46 1.48 2gdfB1 LYS 114 HG3 -0.05 -0.01 -0.38 -0.04 1.46 0.98 2gdfB1 LYS 114 HD2 -0.07 -0.03 -0.11 -0.04 1.69 1.44 2gdfB1 LYS 114 HD3 -0.05 -0.01 -0.05 -0.04 1.68 1.53 2gdfB1 LYS 114 HE2 -0.05 0.02 -0.04 -0.04 2.99 2.87 2gdfB1 LYS 114 HE3 -0.08 -0.01 -0.07 -0.04 2.99 2.80 2gdfB1 LEU 115 H -0.05 0.64 0.37 -0.55 8.37 8.79 2gdfB1 LEU 115 HA -0.07 0.20 1.04 -0.75 4.35 4.76 2gdfB1 LEU 115 HB2 -0.14 0.18 -0.07 -0.04 1.64 1.58 2gdfB1 LEU 115 HB3 -0.17 -0.15 0.18 -0.04 1.64 1.45 2gdfB1 LEU 115 HG -0.34 -0.07 -0.28 -0.04 1.64 0.90 2gdfB1 LEU 115 HD13 -0.26 0.02 -0.18 -0.04 0.93 0.46 2gdfB1 LEU 115 HD23 -0.69 -0.01 -0.47 -0.04 0.89 -0.32 2gdfB1 LYS 116 H -0.10 0.75 0.37 -0.55 8.42 8.89 2gdfB1 LYS 116 HA -0.09 0.19 1.06 -0.75 4.32 4.73 2gdfB1 LYS 116 HB2 -0.06 0.02 0.19 -0.04 1.87 1.97 2gdfB1 LYS 116 HB3 -0.07 0.11 0.01 -0.04 1.79 1.80 2gdfB1 LYS 116 HG2 -0.05 0.02 0.02 -0.04 1.46 1.41 2gdfB1 LYS 116 HG3 -0.05 0.05 0.02 -0.04 1.46 1.43 2gdfB1 LYS 116 HD2 -0.05 -0.05 -0.16 -0.04 1.69 1.39 2gdfB1 LYS 116 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.54 2gdfB1 LYS 116 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.89 2gdfB1 LYS 116 HE3 -0.04 0.00 -0.06 -0.04 2.99 2.85 2gdfB1 THR 117 H -0.09 0.34 0.17 -0.55 8.28 8.15 2gdfB1 THR 117 HA -0.15 0.04 1.04 -0.75 4.39 4.57 2gdfB1 THR 117 HB -0.11 -0.05 0.26 -0.04 4.32 4.37 2gdfB1 THR 117 HG23 -0.17 -0.02 -0.29 -0.04 1.22 0.69 2gdfB1 ASN 118 H -0.07 0.17 0.16 -0.55 8.53 8.24 2gdfB1 ASN 118 HA -0.04 0.09 0.56 -0.75 4.76 4.61 2gdfB1 ASN 118 HB2 -0.04 -0.03 0.25 -0.04 2.88 3.02 2gdfB1 ASN 118 HB3 -0.03 -0.00 0.07 -0.04 2.79 2.80 2gdfB1 ASN 118 HD21 -0.02 0.02 0.03 -0.04 7.03 7.03 2gdfB1 ASN 118 HD22 -0.03 -0.03 0.06 -0.04 7.74 7.71 2gdfB1 SER 119 H -0.03 0.08 0.09 -0.55 8.46 8.05 2gdfB1 SER 119 HA -0.02 0.10 0.59 -0.75 4.49 4.40 2gdfB1 SER 119 HB2 -0.02 -0.00 0.09 -0.04 3.95 3.98 2gdfB1 SER 119 HB3 -0.02 0.05 0.11 -0.04 3.93 4.03 2gdfB1 ALA 120 H -0.02 0.20 0.18 -0.55 8.40 8.21 2gdfB1 ALA 120 HA -0.03 0.14 0.45 -0.75 4.34 4.14 2gdfB1 ALA 120 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 2gdfB1 ALA 121 H -0.02 -0.05 -0.47 -0.55 8.40 7.32 2gdfB1 ALA 121 HA -0.01 0.15 0.55 -0.75 4.34 4.28 2gdfB1 ALA 121 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 2gdfB1 ASP 122 H -0.03 0.46 -0.63 -0.55 8.40 7.65 2gdfB1 ASP 122 HA -0.01 0.10 0.69 -0.75 4.63 4.66 2gdfB1 ASP 122 HB2 -0.02 -0.03 -0.15 -0.04 2.71 2.47 2gdfB1 ASP 122 HB3 -0.04 -0.03 0.12 -0.04 2.70 2.71 2gdfB1 GLU 123 H -0.01 0.32 0.12 -0.55 8.60 8.48 2gdfB1 GLU 123 HA -0.08 0.06 0.44 -0.75 4.29 3.95 2gdfB1 GLU 123 HB2 -0.04 -0.01 0.08 -0.04 2.09 2.08 2gdfB1 GLU 123 HB3 -0.06 0.01 0.49 -0.04 1.99 2.38 2gdfB1 GLU 123 HG2 -0.04 0.10 -0.42 -0.04 2.34 1.94 2gdfB1 GLU 123 HG3 -0.02 -0.01 -0.37 -0.04 2.34 1.89 2gdfB1 ASN 124 H -0.06 0.50 0.39 -0.55 8.53 8.81 2gdfB1 ASN 124 HA 0.02 0.14 0.47 -0.75 4.76 4.64 2gdfB1 ASN 124 HB2 0.08 0.00 0.18 -0.04 2.88 3.10 2gdfB1 ASN 124 HB3 0.06 0.02 0.01 -0.04 2.79 2.84 2gdfB1 ASN 124 HD21 0.01 0.10 -0.16 -0.04 7.03 6.94 2gdfB1 ASN 124 HD22 0.06 0.00 -0.33 -0.04 7.74 7.44 2gdfB1 SER 125 H 0.04 0.30 0.25 -0.55 8.46 8.51 2gdfB1 SER 125 HA 0.00 0.29 1.01 -0.75 4.49 5.04 2gdfB1 SER 125 HB2 -0.01 -0.02 -0.25 -0.04 3.95 3.63 2gdfB1 SER 125 HB3 0.01 -0.01 0.04 -0.04 3.93 3.92 2gdfB1 LEU 126 H 0.01 0.57 0.38 -0.55 8.37 8.79 2gdfB1 LEU 126 HA 0.09 0.11 0.86 -0.75 4.35 4.65 2gdfB1 LEU 126 HB2 0.14 -0.04 -0.14 -0.04 1.64 1.57 2gdfB1 LEU 126 HB3 0.17 -0.04 0.06 -0.04 1.64 1.79 2gdfB1 LEU 126 HG 0.23 0.02 -0.01 -0.04 1.64 1.84 2gdfB1 LEU 126 HD13 0.33 -0.01 -0.15 -0.04 0.93 1.07 2gdfB1 LEU 126 HD23 0.19 0.01 0.07 -0.04 0.89 1.11 2gdfB1 HIS 127 H 0.07 0.26 0.22 -0.55 8.41 8.42 2gdfB1 HIS 127 HA -0.26 0.41 0.98 -0.75 4.63 5.01 2gdfB1 HIS 127 HB2 -0.15 -0.01 0.03 -0.04 3.26 3.09 2gdfB1 HIS 127 HB3 -0.09 -0.05 0.09 -0.04 3.20 3.10 2gdfB1 HIS 127 HD2 -0.10 -0.04 -0.17 -0.04 6.97 6.62 2gdfB1 HIS 127 HE1 -0.18 -0.05 -0.09 -0.04 7.75 7.38 2gdfB1 PHE 128 H -1.06 0.59 0.41 -0.55 8.34 7.73 2gdfB1 PHE 128 HA -0.59 0.15 0.61 -0.75 4.62 4.03 2gdfB1 PHE 128 HB2 -0.90 -0.01 0.14 -0.04 3.15 2.33 2gdfB1 PHE 128 HB3 -0.85 0.05 0.04 -0.04 3.06 2.26 2gdfB1 PHE 128 HD2 -1.23 0.03 -0.25 -0.04 7.28 5.79 2gdfB1 PHE 128 HE2 -1.35 0.01 -0.17 -0.04 7.38 5.83 2gdfB1 PHE 128 HZ -1.45 0.03 -0.14 -0.04 7.32 5.71 2gdfB1 SER 129 H -0.54 0.28 0.18 -0.55 8.46 7.83 2gdfB1 SER 129 HA -0.39 0.21 1.01 -0.75 4.49 4.56 2gdfB1 SER 129 HB2 -0.19 0.01 -0.25 -0.04 3.95 3.48 2gdfB1 SER 129 HB3 -0.08 -0.01 0.04 -0.04 3.93 3.85 2gdfB1 PHE 130 H -0.11 0.63 0.34 -0.55 8.34 8.64 2gdfB1 PHE 130 HA -0.10 0.17 0.99 -0.75 4.62 4.93 2gdfB1 PHE 130 HB2 -0.21 -0.15 0.17 -0.04 3.15 2.93 2gdfB1 PHE 130 HB3 -0.82 0.23 -0.01 -0.04 3.06 2.41 2gdfB1 PHE 130 HD2 0.22 0.04 -0.00 -0.04 7.28 7.49 2gdfB1 PHE 130 HE2 -0.21 -0.01 -0.07 -0.04 7.38 7.05 2gdfB1 PHE 130 HZ 0.11 0.02 -0.06 -0.04 7.32 7.34 2gdfB1 HIS 131 H 0.13 0.23 0.14 -0.55 8.41 8.37 2gdfB1 HIS 131 HA 0.00 0.10 0.91 -0.75 4.63 4.89 2gdfB1 HIS 131 HB2 0.01 -0.01 0.18 -0.04 3.26 3.40 2gdfB1 HIS 131 HB3 0.02 0.02 0.08 -0.04 3.20 3.27 2gdfB1 HIS 131 HD2 0.05 0.00 -0.01 -0.04 6.97 6.96 2gdfB1 HIS 131 HE1 0.02 -0.01 -0.11 -0.04 7.75 7.60 2gdfB1 LYS 132 H 0.01 0.76 0.31 -0.55 8.42 8.94 2gdfB1 LYS 132 HA 0.14 0.08 0.42 -0.75 4.32 4.21 2gdfB1 LYS 132 HB2 0.05 0.06 0.19 -0.04 1.87 2.13 2gdfB1 LYS 132 HB3 0.10 0.04 0.22 -0.04 1.79 2.11 2gdfB1 LYS 132 HG2 0.12 -0.01 0.02 -0.04 1.46 1.55 2gdfB1 LYS 132 HG3 0.10 -0.11 -0.11 -0.04 1.46 1.29 2gdfB1 LYS 132 HD2 0.07 -0.07 -0.04 -0.04 1.69 1.60 2gdfB1 LYS 132 HD3 0.07 0.07 0.02 -0.04 1.68 1.80 2gdfB1 LYS 132 HE2 0.08 -0.04 -0.02 -0.04 2.99 2.97 2gdfB1 LYS 132 HE3 0.07 -0.09 -0.01 -0.04 2.99 2.92 2gdfB1 PHE 133 H 0.22 0.70 0.33 -0.55 8.34 9.04 2gdfB1 PHE 133 HA 0.00 0.09 0.95 -0.75 4.62 4.91 2gdfB1 PHE 133 HB2 -0.03 0.02 -0.15 -0.04 3.15 2.94 2gdfB1 PHE 133 HB3 -0.09 -0.02 -0.06 -0.04 3.06 2.85 2gdfB1 PHE 133 HD2 -0.18 0.05 -0.09 -0.04 7.28 7.02 2gdfB1 PHE 133 HE2 0.11 -0.02 -0.36 -0.04 7.38 7.07 2gdfB1 PHE 133 HZ 0.35 -0.05 -0.31 -0.04 7.32 7.27 2gdfB1 SER 134 H 0.08 0.06 0.10 -0.55 8.46 8.15 2gdfB1 SER 134 HA 0.06 0.06 0.43 -0.75 4.49 4.29 2gdfB1 SER 134 HB2 0.04 0.05 0.09 -0.04 3.95 4.09 2gdfB1 SER 134 HB3 0.03 -0.06 -0.10 -0.04 3.93 3.77 2gdfB1 GLN 135 H 0.04 0.09 0.12 -0.55 8.47 8.18 2gdfB1 GLN 135 HA 0.06 0.23 0.67 -0.75 4.36 4.57 2gdfB1 GLN 135 HB2 0.04 -0.07 0.12 -0.04 2.15 2.19 2gdfB1 GLN 135 HB3 0.04 0.02 0.07 -0.04 2.02 2.11 2gdfB1 GLN 135 HG2 0.06 0.11 -0.05 -0.04 2.40 2.48 2gdfB1 GLN 135 HG3 0.05 -0.04 0.03 -0.04 2.39 2.38 2gdfB1 GLN 135 HE21 0.05 -0.06 -0.01 -0.04 6.97 6.91 2gdfB1 GLN 135 HE22 0.04 -0.01 0.01 -0.04 7.69 7.69 2gdfB1 ASN 136 H 0.02 0.01 -0.26 -0.55 8.53 7.75 2gdfB1 ASN 136 HA 0.01 0.25 0.63 -0.75 4.76 4.90 2gdfB1 ASN 136 HB2 0.01 0.03 -0.04 -0.04 2.88 2.84 2gdfB1 ASN 136 HB3 0.00 -0.08 0.16 -0.04 2.79 2.83 2gdfB1 ASN 136 HD21 -0.01 0.02 -0.00 -0.04 7.03 7.00 2gdfB1 ASN 136 HD22 -0.00 -0.03 0.02 -0.04 7.74 7.68 2gdfB1 PRO 137 HA -0.01 -0.02 0.47 -0.51 4.44 4.37 2gdfB1 PRO 137 HB2 -0.05 -0.04 0.06 -0.04 2.28 2.21 2gdfB1 PRO 137 HB3 0.01 -0.02 0.04 -0.04 2.02 2.01 2gdfB1 PRO 137 HG2 -0.02 0.04 0.02 -0.04 2.03 2.02 2gdfB1 PRO 137 HG3 -0.01 0.09 -0.07 -0.04 2.03 1.99 2gdfB1 PRO 137 HD2 0.00 0.13 -0.03 -0.04 3.68 3.74 2gdfB1 PRO 137 HD3 0.02 0.30 -0.40 -0.04 3.65 3.53 2gdfB1 LYS 138 H -0.06 0.23 0.33 -0.55 8.42 8.37 2gdfB1 LYS 138 HA -0.15 0.18 0.40 -0.75 4.32 4.00 2gdfB1 LYS 138 HB2 -0.11 -0.05 0.14 -0.04 1.87 1.81 2gdfB1 LYS 138 HB3 -0.22 0.01 0.14 -0.04 1.79 1.69 2gdfB1 LYS 138 HG2 -0.07 0.02 0.00 -0.04 1.46 1.37 2gdfB1 LYS 138 HG3 -0.05 0.14 0.13 -0.04 1.46 1.64 2gdfB1 LYS 138 HD2 -0.06 -0.03 0.06 -0.04 1.69 1.61 2gdfB1 LYS 138 HD3 -0.09 0.00 0.05 -0.04 1.68 1.60 2gdfB1 LYS 138 HE2 -0.04 0.00 0.03 -0.04 2.99 2.94 2gdfB1 LYS 138 HE3 -0.03 0.02 0.04 -0.04 2.99 2.98 2gdfB1 ASP 139 H -0.12 0.01 -0.37 -0.55 8.40 7.37 2gdfB1 ASP 139 HA -0.54 0.23 0.87 -0.75 4.63 4.43 2gdfB1 ASP 139 HB2 -0.28 -0.05 0.21 -0.04 2.71 2.55 2gdfB1 ASP 139 HB3 -0.14 0.03 0.05 -0.04 2.70 2.60 2gdfB1 LEU 140 H -0.06 0.43 -0.18 -0.55 8.37 8.02 2gdfB1 LEU 140 HA 0.07 0.32 0.99 -0.75 4.35 4.98 2gdfB1 LEU 140 HB2 -0.01 0.10 0.04 -0.04 1.64 1.73 2gdfB1 LEU 140 HB3 0.03 0.02 -0.12 -0.04 1.64 1.52 2gdfB1 LEU 140 HG -0.13 -0.16 -0.26 -0.04 1.64 1.05 2gdfB1 LEU 140 HD13 -0.04 -0.01 -0.14 -0.04 0.93 0.71 2gdfB1 LEU 140 HD23 0.19 0.06 -0.20 -0.04 0.89 0.89 2gdfB1 ILE 141 H 0.07 0.80 0.20 -0.55 8.25 8.77 2gdfB1 ILE 141 HA 0.07 0.12 0.82 -0.75 4.18 4.44 2gdfB1 ILE 141 HB -0.03 -0.04 0.10 -0.04 1.89 1.88 2gdfB1 ILE 141 HG12 -0.24 -0.01 -0.06 -0.04 1.49 1.14 2gdfB1 ILE 141 HG13 -0.12 -0.08 -0.33 -0.04 1.21 0.63 2gdfB1 ILE 141 HG23 -0.04 0.01 -0.17 -0.04 0.93 0.69 2gdfB1 ILE 141 HD13 -0.31 0.04 -0.16 -0.04 0.88 0.41 2gdfB1 LEU 142 H 0.03 0.20 0.02 -0.55 8.37 8.07 2gdfB1 LEU 142 HA -0.01 0.22 0.98 -0.75 4.35 4.79 2gdfB1 LEU 142 HB2 0.01 -0.02 0.10 -0.04 1.64 1.68 2gdfB1 LEU 142 HB3 0.00 0.14 -0.05 -0.04 1.64 1.70 2gdfB1 LEU 142 HG 0.00 0.04 -0.14 -0.04 1.64 1.50 2gdfB1 LEU 142 HD13 0.00 0.01 -0.16 -0.04 0.93 0.74 2gdfB1 LEU 142 HD23 -0.05 -0.02 -0.22 -0.04 0.89 0.56 2gdfB1 GLN 143 H -0.01 0.74 0.39 -0.55 8.47 9.04 2gdfB1 GLN 143 HA -0.01 0.15 0.91 -0.75 4.36 4.66 2gdfB1 GLN 143 HB2 -0.01 -0.01 0.09 -0.04 2.15 2.18 2gdfB1 GLN 143 HB3 -0.02 -0.08 -0.03 -0.04 2.02 1.84 2gdfB1 GLN 143 HG2 -0.01 0.03 -0.17 -0.04 2.40 2.20 2gdfB1 GLN 143 HG3 -0.00 0.06 -0.41 -0.04 2.39 1.99 2gdfB1 GLN 143 HE21 -0.00 0.29 -0.15 -0.04 6.97 7.07 2gdfB1 GLN 143 HE22 -0.02 -0.02 -0.07 -0.04 7.69 7.54 2gdfB1 GLY 144 H -0.02 0.15 0.17 -0.55 8.43 8.19 2gdfB1 GLY 144 HA2 -0.02 -0.00 0.38 -0.51 4.01 3.86 2gdfB1 GLY 144 HA3 -0.02 0.07 0.59 -0.51 4.01 4.14 2gdfB1 ASP 145 H -0.00 0.84 0.61 -0.55 8.40 9.29 2gdfB1 ASP 145 HA 0.02 0.11 0.59 -0.75 4.63 4.59 2gdfB1 ASP 145 HB2 0.03 0.11 0.13 -0.04 2.71 2.93 2gdfB1 ASP 145 HB3 0.06 -0.11 0.08 -0.04 2.70 2.69 2gdfB1 ALA 146 H 0.01 0.09 -0.17 -0.55 8.40 7.78 2gdfB1 ALA 146 HA 0.00 0.19 0.41 -0.75 4.34 4.19 2gdfB1 ALA 146 HB3 -0.05 -0.08 -0.01 -0.04 1.41 1.23 2gdfB1 PHE 147 H -0.11 0.69 0.28 -0.55 8.34 8.65 2gdfB1 PHE 147 HA -0.05 0.07 0.40 -0.75 4.62 4.28 2gdfB1 PHE 147 HB2 -0.02 -0.02 0.10 -0.04 3.15 3.17 2gdfB1 PHE 147 HB3 -0.03 0.15 -0.16 -0.04 3.06 2.99 2gdfB1 PHE 147 HD2 -0.02 0.27 -0.19 -0.04 7.28 7.30 2gdfB1 PHE 147 HE2 -0.01 -0.07 -0.08 -0.04 7.38 7.18 2gdfB1 PHE 147 HZ -0.00 -0.00 -0.01 -0.04 7.32 7.26 2gdfB1 THR 148 H 0.06 0.25 0.14 -0.55 8.28 8.18 2gdfB1 THR 148 HA -0.20 0.16 0.95 -0.75 4.39 4.54 2gdfB1 THR 148 HB 0.03 0.05 -0.13 -0.04 4.32 4.23 2gdfB1 THR 148 HG23 -0.11 -0.05 -0.16 -0.04 1.22 0.86 2gdfB1 ASP 149 H -0.11 0.57 0.22 -0.55 8.40 8.53 2gdfB1 ASP 149 HA 0.19 0.21 0.59 -0.75 4.63 4.87 2gdfB1 ASP 149 HB2 0.12 -0.07 0.17 -0.04 2.71 2.90 2gdfB1 ASP 149 HB3 -0.12 0.11 0.03 -0.04 2.70 2.68 2gdfB1 SER 150 H 0.09 0.17 0.18 -0.55 8.46 8.36 2gdfB1 SER 150 HA 0.06 0.14 0.29 -0.75 4.49 4.23 2gdfB1 SER 150 HB2 0.05 0.03 0.10 -0.04 3.95 4.09 2gdfB1 SER 150 HB3 0.06 0.03 0.12 -0.04 3.93 4.10 2gdfB1 ASP 151 H 0.05 -0.02 -0.18 -0.55 8.40 7.71 2gdfB1 ASP 151 HA 0.05 0.20 0.72 -0.75 4.63 4.84 2gdfB1 ASP 151 HB2 0.04 -0.07 0.02 -0.04 2.71 2.66 2gdfB1 ASP 151 HB3 0.05 0.04 0.09 -0.04 2.70 2.84 2gdfB1 GLY 152 H 0.06 0.54 -0.44 -0.55 8.43 8.04 2gdfB1 GLY 152 HA2 0.09 0.23 0.26 -0.51 4.01 4.08 2gdfB1 GLY 152 HA3 0.09 0.05 0.43 -0.51 4.01 4.08 2gdfB1 ASN 153 H 0.06 -0.09 -0.45 -0.55 8.53 7.50 2gdfB1 ASN 153 HA 0.21 0.21 0.87 -0.75 4.76 5.30 2gdfB1 ASN 153 HB2 0.01 -0.11 -0.02 -0.04 2.88 2.71 2gdfB1 ASN 153 HB3 0.03 0.05 -0.08 -0.04 2.79 2.75 2gdfB1 ASN 153 HD21 0.06 0.04 -0.06 -0.04 7.03 7.03 2gdfB1 ASN 153 HD22 0.04 -0.08 -0.06 -0.04 7.74 7.60 2gdfB1 LEU 154 H -0.05 0.63 0.27 -0.55 8.37 8.67 2gdfB1 LEU 154 HA -0.34 0.14 0.71 -0.75 4.35 4.10 2gdfB1 LEU 154 HB2 -1.26 0.02 -0.04 -0.04 1.64 0.31 2gdfB1 LEU 154 HB3 -0.80 0.02 0.15 -0.04 1.64 0.97 2gdfB1 LEU 154 HG -0.37 -0.06 -0.37 -0.04 1.64 0.79 2gdfB1 LEU 154 HD13 -0.31 0.03 -0.29 -0.04 0.93 0.32 2gdfB1 LEU 154 HD23 -0.58 -0.01 -0.12 -0.04 0.89 0.14 2gdfB1 GLU 155 H -0.51 1.14 0.41 -0.55 8.60 9.09 2gdfB1 GLU 155 HA -0.22 0.07 0.87 -0.75 4.29 4.25 2gdfB1 GLU 155 HB2 -1.51 0.07 0.18 -0.04 2.09 0.79 2gdfB1 GLU 155 HB3 -0.33 0.13 -0.01 -0.04 1.99 1.74 2gdfB1 GLU 155 HG2 -0.49 -0.01 -0.12 -0.04 2.34 1.68 2gdfB1 GLU 155 HG3 -0.61 -0.02 -0.05 -0.04 2.34 1.62 2gdfB1 LEU 156 H -0.13 0.61 0.23 -0.55 8.37 8.52 2gdfB1 LEU 156 HA -0.12 -0.01 0.16 -0.75 4.35 3.63 2gdfB1 LEU 156 HB2 -0.09 0.03 0.04 -0.04 1.64 1.58 2gdfB1 LEU 156 HB3 -0.10 -0.00 -0.13 -0.04 1.64 1.36 2gdfB1 LEU 156 HG -0.20 0.05 -0.11 -0.04 1.64 1.34 2gdfB1 LEU 156 HD13 -0.22 -0.02 -0.30 -0.04 0.93 0.35 2gdfB1 LEU 156 HD23 -0.21 0.00 -0.24 -0.04 0.89 0.40 2gdfB1 THR 157 H -0.03 0.05 -0.19 -0.55 8.28 7.57 2gdfB1 THR 157 HA 0.04 0.16 0.60 -0.75 4.39 4.44 2gdfB1 THR 157 HB 0.02 0.05 -0.06 -0.04 4.32 4.29 2gdfB1 THR 157 HG23 -0.01 -0.06 -0.55 -0.04 1.22 0.56 2gdfB1 LYS 158 H 0.06 0.05 0.03 -0.55 8.42 8.01 2gdfB1 LYS 158 HA 0.17 0.11 0.36 -0.75 4.32 4.21 2gdfB1 LYS 158 HB2 0.02 -0.02 0.08 -0.04 1.87 1.91 2gdfB1 LYS 158 HB3 0.01 -0.03 -0.07 -0.04 1.79 1.66 2gdfB1 LYS 158 HG2 -0.03 0.07 0.04 -0.04 1.46 1.49 2gdfB1 LYS 158 HG3 0.01 -0.02 0.08 -0.04 1.46 1.49 2gdfB1 LYS 158 HD2 -0.02 -0.05 -0.03 -0.04 1.69 1.54 2gdfB1 LYS 158 HD3 -0.04 0.01 -0.00 -0.04 1.68 1.61 2gdfB1 LYS 158 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 2gdfB1 LYS 158 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.91 2gdfB1 VAL 159 H 0.27 0.31 0.18 -0.55 8.24 8.44 2gdfB1 VAL 159 HA 0.09 0.08 0.46 -0.75 4.13 4.00 2gdfB1 VAL 159 HB 0.24 0.02 -0.13 -0.04 2.12 2.21 2gdfB1 VAL 159 HG13 0.08 -0.04 -0.43 -0.04 0.97 0.53 2gdfB1 VAL 159 HG23 0.17 0.02 -0.12 -0.04 0.95 0.98 2gdfB1 SER 160 H 0.04 0.82 0.16 -0.55 8.46 8.94 2gdfB1 SER 160 HA -0.00 0.08 0.51 -0.75 4.49 4.33 2gdfB1 SER 160 HB2 0.01 -0.04 0.13 -0.04 3.95 4.01 2gdfB1 SER 160 HB3 0.01 0.15 0.12 -0.04 3.93 4.17 2gdfB1 SER 161 H -0.00 0.16 0.16 -0.55 8.46 8.23 2gdfB1 SER 161 HA 0.03 0.12 0.52 -0.75 4.49 4.40 2gdfB1 SER 161 HB2 0.01 0.06 0.12 -0.04 3.95 4.10 2gdfB1 SER 161 HB3 0.00 -0.04 0.18 -0.04 3.93 4.03 2gdfB1 SER 162 H 0.02 0.06 -0.13 -0.55 8.46 7.86 2gdfB1 SER 162 HA 0.02 0.06 0.30 -0.75 4.49 4.11 2gdfB1 SER 162 HB2 0.02 -0.05 -0.09 -0.04 3.95 3.79 2gdfB1 SER 162 HB3 0.02 0.06 0.04 -0.04 3.93 4.01 2gdfB1 GLY 163 H 0.04 0.36 -0.81 -0.55 8.43 7.48 2gdfB1 GLY 163 HA2 0.06 0.04 0.24 -0.51 4.01 3.84 2gdfB1 GLY 163 HA3 0.04 0.14 0.77 -0.51 4.01 4.45 2gdfB1 ASP 164 H 0.04 -0.06 -0.06 -0.55 8.40 7.78 2gdfB1 ASP 164 HA 0.04 0.27 0.74 -0.75 4.63 4.93 2gdfB1 ASP 164 HB2 0.03 -0.11 0.01 -0.04 2.71 2.59 2gdfB1 ASP 164 HB3 0.03 0.10 -0.05 -0.04 2.70 2.73 2gdfB1 PRO 165 HA 0.05 0.18 0.57 -0.51 4.44 4.73 2gdfB1 PRO 165 HB2 0.04 0.00 -0.12 -0.04 2.28 2.16 2gdfB1 PRO 165 HB3 0.05 0.08 -0.27 -0.04 2.02 1.84 2gdfB1 PRO 165 HG2 0.04 -0.02 0.04 -0.04 2.03 2.04 2gdfB1 PRO 165 HG3 0.05 0.05 -0.03 -0.04 2.03 2.05 2gdfB1 PRO 165 HD2 0.04 0.05 0.17 -0.04 3.68 3.89 2gdfB1 PRO 165 HD3 0.04 0.22 0.19 -0.04 3.65 4.06 2gdfB1 GLN 166 H 0.04 0.55 0.13 -0.55 8.47 8.64 2gdfB1 GLN 166 HA 0.01 0.11 0.80 -0.75 4.36 4.52 2gdfB1 GLN 166 HB2 0.00 0.04 -0.09 -0.04 2.15 2.07 2gdfB1 GLN 166 HB3 -0.01 -0.00 0.07 -0.04 2.02 2.04 2gdfB1 GLN 166 HG2 0.02 -0.02 -0.37 -0.04 2.40 2.00 2gdfB1 GLN 166 HG3 -0.00 0.01 -0.12 -0.04 2.39 2.24 2gdfB1 GLN 166 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.83 2gdfB1 GLN 166 HE22 -0.02 0.04 -0.07 -0.04 7.69 7.60 2gdfB1 GLY 167 H -0.02 0.08 0.12 -0.55 8.43 8.06 2gdfB1 GLY 167 HA2 -0.03 0.07 0.52 -0.51 4.01 4.06 2gdfB1 GLY 167 HA3 -0.05 0.11 0.31 -0.51 4.01 3.87 2gdfB1 ASN 168 H -0.06 0.47 -0.02 -0.55 8.53 8.38 2gdfB1 ASN 168 HA -0.04 0.23 0.38 -0.75 4.76 4.58 2gdfB1 ASN 168 HB2 -0.04 0.03 -0.09 -0.04 2.88 2.74 2gdfB1 ASN 168 HB3 -0.04 -0.04 0.20 -0.04 2.79 2.87 2gdfB1 ASN 168 HD21 -0.06 -0.08 -0.00 -0.04 7.03 6.85 2gdfB1 ASN 168 HD22 -0.04 -0.01 0.05 -0.04 7.74 7.70 2gdfB1 SER 169 H -0.02 0.08 -0.12 -0.55 8.46 7.85 2gdfB1 SER 169 HA -0.02 0.21 0.97 -0.75 4.49 4.90 2gdfB1 SER 169 HB2 0.01 0.06 0.06 -0.04 3.95 4.04 2gdfB1 SER 169 HB3 0.00 0.07 0.10 -0.04 3.93 4.06 2gdfB1 VAL 170 H -0.03 0.23 0.26 -0.55 8.24 8.15 2gdfB1 VAL 170 HA -0.05 0.29 0.88 -0.75 4.13 4.50 2gdfB1 VAL 170 HB -0.06 0.05 -0.12 -0.04 2.12 1.95 2gdfB1 VAL 170 HG13 -0.07 0.02 -0.08 -0.04 0.97 0.79 2gdfB1 VAL 170 HG23 -0.04 -0.02 0.02 -0.04 0.95 0.87 2gdfB1 GLY 171 H -0.06 0.68 0.31 -0.55 8.43 8.82 2gdfB1 GLY 171 HA2 -0.03 0.07 0.77 -0.51 4.01 4.31 2gdfB1 GLY 171 HA3 -0.04 0.66 0.60 -0.51 4.01 4.72 2gdfB1 ARG 172 H -0.04 0.54 0.41 -0.55 8.46 8.82 2gdfB1 ARG 172 HA -0.04 0.30 0.75 -0.75 4.34 4.59 2gdfB1 ARG 172 HB2 0.03 -0.08 -0.02 -0.04 1.90 1.79 2gdfB1 ARG 172 HB3 0.15 0.09 0.04 -0.04 1.80 2.04 2gdfB1 ARG 172 HG2 -0.10 0.25 -0.18 -0.04 1.67 1.60 2gdfB1 ARG 172 HG3 -0.07 -0.14 -0.34 -0.04 1.67 1.07 2gdfB1 ARG 172 HD2 -0.41 -0.01 -0.15 -0.04 3.22 2.61 2gdfB1 ARG 172 HD3 -0.25 0.18 -0.07 -0.04 3.22 3.04 2gdfB1 ALA 173 H -0.10 0.47 0.31 -0.55 8.40 8.53 2gdfB1 ALA 173 HA -0.01 0.41 0.89 -0.75 4.34 4.87 2gdfB1 ALA 173 HB3 -0.11 -0.03 -0.01 -0.04 1.41 1.22 2gdfB1 LEU 174 H 0.06 0.53 0.26 -0.55 8.37 8.67 2gdfB1 LEU 174 HA 0.15 0.22 1.14 -0.75 4.35 5.10 2gdfB1 LEU 174 HB2 -0.00 -0.04 -0.08 -0.04 1.64 1.48 2gdfB1 LEU 174 HB3 -0.02 0.10 -0.05 -0.04 1.64 1.64 2gdfB1 LEU 174 HG 0.03 0.02 -0.17 -0.04 1.64 1.48 2gdfB1 LEU 174 HD13 0.00 0.01 -0.19 -0.04 0.93 0.71 2gdfB1 LEU 174 HD23 0.05 -0.01 -0.39 -0.04 0.89 0.50 2gdfB1 PHE 175 H 0.31 0.49 0.27 -0.55 8.34 8.85 2gdfB1 PHE 175 HA -0.07 0.15 0.78 -0.75 4.62 4.72 2gdfB1 PHE 175 HB2 -0.90 -0.05 0.07 -0.04 3.15 2.23 2gdfB1 PHE 175 HB3 -0.23 0.02 0.12 -0.04 3.06 2.92 2gdfB1 PHE 175 HD2 -0.27 0.12 -0.03 -0.04 7.28 7.05 2gdfB1 PHE 175 HE2 0.02 -0.01 0.02 -0.04 7.38 7.37 2gdfB1 PHE 175 HZ 0.01 0.00 0.05 -0.04 7.32 7.33 2gdfB1 TYR 176 H -0.73 0.59 0.27 -0.55 8.29 7.86 2gdfB1 TYR 176 HA -0.23 0.05 0.12 -0.75 4.56 3.74 2gdfB1 TYR 176 HB2 -0.56 0.03 0.16 -0.04 3.06 2.66 2gdfB1 TYR 176 HB3 -0.43 -0.06 0.04 -0.04 2.98 2.50 2gdfB1 TYR 176 HD2 -0.15 -0.07 -0.37 -0.04 7.15 6.51 2gdfB1 TYR 176 HE2 -0.07 -0.01 -0.08 -0.04 6.85 6.65 2gdfB1 ALA 177 H -0.63 -0.02 -0.05 -0.55 8.40 7.15 2gdfB1 ALA 177 HA 0.02 0.10 0.50 -0.75 4.34 4.20 2gdfB1 ALA 177 HB3 0.26 -0.01 0.07 -0.04 1.41 1.69 2gdfB1 PRO 178 HA 0.17 0.28 0.79 -0.51 4.44 5.17 2gdfB1 PRO 178 HB2 0.41 -0.07 -0.11 -0.04 2.28 2.46 2gdfB1 PRO 178 HB3 0.13 0.00 0.02 -0.04 2.02 2.12 2gdfB1 PRO 178 HG2 -0.11 -0.04 0.05 -0.04 2.03 1.89 2gdfB1 PRO 178 HG3 -0.08 0.03 0.05 -0.04 2.03 1.99 2gdfB1 PRO 178 HD2 0.04 -0.00 0.23 -0.04 3.68 3.92 2gdfB1 PRO 178 HD3 -0.03 0.26 0.24 -0.04 3.65 4.08 2gdfB1 VAL 179 H 0.27 0.79 0.35 -0.55 8.24 9.10 2gdfB1 VAL 179 HA 0.29 0.11 0.78 -0.75 4.13 4.56 2gdfB1 VAL 179 HB 0.14 -0.04 -0.01 -0.04 2.12 2.17 2gdfB1 VAL 179 HG13 0.31 -0.01 -0.25 -0.04 0.97 0.98 2gdfB1 VAL 179 HG23 0.15 0.03 -0.14 -0.04 0.95 0.95 2gdfB1 HIS 180 H -0.00 0.18 0.05 -0.55 8.41 8.09 2gdfB1 HIS 180 HA -0.99 0.24 0.80 -0.75 4.63 3.92 2gdfB1 HIS 180 HB2 -1.84 0.00 0.05 -0.04 3.26 1.43 2gdfB1 HIS 180 HB3 -0.51 -0.03 0.14 -0.04 3.20 2.74 2gdfB1 HIS 180 HD2 -1.12 0.17 -0.03 -0.04 6.97 5.95 2gdfB1 HIS 180 HE1 -0.04 -0.06 -0.08 -0.04 7.75 7.54 2gdfB1 ILE 181 H -0.07 0.67 0.30 -0.55 8.25 8.60 2gdfB1 ILE 181 HA 0.05 0.15 0.74 -0.75 4.18 4.37 2gdfB1 ILE 181 HB 0.26 -0.09 -0.03 -0.04 1.89 1.99 2gdfB1 ILE 181 HG12 0.10 0.12 -0.12 -0.04 1.49 1.55 2gdfB1 ILE 181 HG13 0.17 -0.02 -0.29 -0.04 1.21 1.03 2gdfB1 ILE 181 HG23 0.17 0.01 -0.29 -0.04 0.93 0.77 2gdfB1 ILE 181 HD13 0.12 -0.00 -0.21 -0.04 0.88 0.74 2gdfB1 TRP 182 H 0.00 0.34 0.20 -0.55 7.97 7.96 2gdfB1 TRP 182 HA -0.10 0.08 0.22 -0.75 4.62 4.06 2gdfB1 TRP 182 HB2 0.02 0.08 -0.11 -0.04 3.23 3.17 2gdfB1 TRP 182 HB3 0.00 -0.01 -0.07 -0.04 3.23 3.11 2gdfB1 TRP 182 HD1 0.02 -0.04 -0.16 -0.04 7.22 7.00 2gdfB1 TRP 182 HE1 0.01 0.05 -0.06 -0.04 10.20 10.16 2gdfB1 TRP 182 HE3 0.02 0.18 0.11 -0.04 7.59 7.86 2gdfB1 TRP 182 HZ2 0.01 0.06 0.02 -0.04 7.44 7.48 2gdfB1 TRP 182 HZ3 0.00 -0.20 -0.07 -0.04 7.13 6.82 2gdfB1 TRP 182 HH2 -0.00 0.10 -0.13 -0.04 7.19 7.11 2gdfB1 GLU 183 H -1.43 0.34 0.09 -0.55 8.60 7.06 2gdfB1 GLU 183 HA -0.05 0.08 0.31 -0.75 4.29 3.88 2gdfB1 GLU 183 HB2 -0.07 -0.05 0.06 -0.04 2.09 1.99 2gdfB1 GLU 183 HB3 -0.34 0.22 -0.13 -0.04 1.99 1.69 2gdfB1 GLU 183 HG2 -0.53 -0.04 -0.28 -0.04 2.34 1.45 2gdfB1 GLU 183 HG3 -0.26 -0.13 -0.41 -0.04 2.34 1.49 2gdfB1 LYS 184 H -0.03 0.16 0.08 -0.55 8.42 8.08 2gdfB1 LYS 184 HA 0.06 0.08 0.23 -0.75 4.32 3.94 2gdfB1 LYS 184 HB2 -0.01 -0.07 0.15 -0.04 1.87 1.90 2gdfB1 LYS 184 HB3 0.02 0.06 0.03 -0.04 1.79 1.86 2gdfB1 LYS 184 HG2 0.08 0.04 0.06 -0.04 1.46 1.60 2gdfB1 LYS 184 HG3 0.06 -0.03 0.09 -0.04 1.46 1.54 2gdfB1 LYS 184 HD2 0.04 -0.01 0.03 -0.04 1.69 1.70 2gdfB1 LYS 184 HD3 0.04 0.02 0.02 -0.04 1.68 1.72 2gdfB1 LYS 184 HE2 0.05 0.01 0.01 -0.04 2.99 3.02 2gdfB1 LYS 184 HE3 0.06 0.02 0.01 -0.04 2.99 3.04 2gdfB1 SER 185 H -0.14 0.02 -0.22 -0.55 8.46 7.58 2gdfB1 SER 185 HA -0.10 0.25 0.57 -0.75 4.49 4.46 2gdfB1 SER 185 HB2 -0.08 -0.03 0.18 -0.04 3.95 3.98 2gdfB1 SER 185 HB3 -0.05 0.00 0.03 -0.04 3.93 3.87 2gdfB1 ALA 186 H -0.63 0.62 -0.29 -0.55 8.40 7.55 2gdfB1 ALA 186 HA -0.42 0.08 0.62 -0.75 4.34 3.87 2gdfB1 ALA 186 HB3 -1.44 -0.03 -0.03 -0.04 1.41 -0.12 2gdfB1 VAL 187 H -0.22 0.72 0.49 -0.55 8.24 8.68 2gdfB1 VAL 187 HA -0.04 0.15 0.74 -0.75 4.13 4.23 2gdfB1 VAL 187 HB -0.08 0.05 -0.07 -0.04 2.12 1.98 2gdfB1 VAL 187 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.73 2gdfB1 VAL 187 HG23 -0.06 -0.01 -0.21 -0.04 0.95 0.64 2gdfB1 VAL 188 H -0.10 0.35 0.23 -0.55 8.24 8.17 2gdfB1 VAL 188 HA 0.12 0.14 0.69 -0.75 4.13 4.32 2gdfB1 VAL 188 HB -0.02 -0.02 -0.10 -0.04 2.12 1.94 2gdfB1 VAL 188 HG13 -0.02 0.01 0.03 -0.04 0.97 0.95 2gdfB1 VAL 188 HG23 -0.03 0.02 -0.11 -0.04 0.95 0.78 2gdfB1 ALA 189 H 0.26 0.12 0.23 -0.55 8.40 8.46 2gdfB1 ALA 189 HA 0.07 0.44 1.18 -0.75 4.34 5.28 2gdfB1 ALA 189 HB3 0.37 -0.02 0.15 -0.04 1.41 1.87 2gdfB1 SER 190 H 0.09 0.62 0.47 -0.55 8.46 9.09 2gdfB1 SER 190 HA -0.06 0.13 0.77 -0.75 4.49 4.57 2gdfB1 SER 190 HB2 -0.11 0.11 0.23 -0.04 3.95 4.15 2gdfB1 SER 190 HB3 -0.09 -0.10 0.08 -0.04 3.93 3.78 2gdfB1 PHE 191 H -0.29 0.47 0.44 -0.55 8.34 8.41 2gdfB1 PHE 191 HA -0.15 0.24 0.74 -0.75 4.62 4.70 2gdfB1 PHE 191 HB2 -0.10 0.11 0.18 -0.04 3.15 3.30 2gdfB1 PHE 191 HB3 0.12 -0.01 0.10 -0.04 3.06 3.24 2gdfB1 PHE 191 HD2 0.26 0.03 -0.34 -0.04 7.28 7.19 2gdfB1 PHE 191 HE2 0.15 -0.00 -0.21 -0.04 7.38 7.28 2gdfB1 PHE 191 HZ 0.10 0.01 -0.17 -0.04 7.32 7.22 2gdfB1 ASP 192 H -0.16 0.75 0.50 -0.55 8.40 8.95 2gdfB1 ASP 192 HA 0.07 0.39 1.04 -0.75 4.63 5.38 2gdfB1 ASP 192 HB2 -0.10 -0.08 0.12 -0.04 2.71 2.61 2gdfB1 ASP 192 HB3 -0.04 0.03 0.11 -0.04 2.70 2.76 2gdfB1 ALA 193 H 0.07 0.63 0.47 -0.55 8.40 9.02 2gdfB1 ALA 193 HA -0.00 0.25 0.89 -0.75 4.34 4.73 2gdfB1 ALA 193 HB3 -0.20 -0.00 0.09 -0.04 1.41 1.25 2gdfB1 THR 194 H 0.13 0.63 0.44 -0.55 8.28 8.94 2gdfB1 THR 194 HA 0.01 0.44 1.00 -0.75 4.39 5.08 2gdfB1 THR 194 HB 0.10 -0.11 0.09 -0.04 4.32 4.36 2gdfB1 THR 194 HG23 -0.01 0.00 -0.08 -0.04 1.22 1.10 2gdfB1 PHE 195 H -0.24 0.52 0.41 -0.55 8.34 8.48 2gdfB1 PHE 195 HA 0.20 0.13 0.36 -0.75 4.62 4.55 2gdfB1 PHE 195 HB2 0.10 0.13 0.35 -0.04 3.15 3.68 2gdfB1 PHE 195 HB3 0.13 0.03 0.27 -0.04 3.06 3.45 2gdfB1 PHE 195 HD2 0.05 0.01 -0.23 -0.04 7.28 7.07 2gdfB1 PHE 195 HE2 -0.19 -0.02 -0.14 -0.04 7.38 6.99 2gdfB1 PHE 195 HZ -0.27 0.01 -0.19 -0.04 7.32 6.83 2gdfB1 THR 196 H 0.31 0.42 0.37 -0.55 8.28 8.83 2gdfB1 THR 196 HA 0.06 0.34 1.10 -0.75 4.39 5.14 2gdfB1 THR 196 HB 0.01 0.08 0.15 -0.04 4.32 4.51 2gdfB1 THR 196 HG23 0.00 -0.00 -0.04 -0.04 1.22 1.14 2gdfB1 PHE 197 H -0.21 0.58 0.39 -0.55 8.34 8.54 2gdfB1 PHE 197 HA 0.15 0.31 1.20 -0.75 4.62 5.52 2gdfB1 PHE 197 HB2 0.17 0.04 -0.02 -0.04 3.15 3.30 2gdfB1 PHE 197 HB3 0.34 0.00 -0.21 -0.04 3.06 3.16 2gdfB1 PHE 197 HD2 0.06 -0.00 -0.21 -0.04 7.28 7.09 2gdfB1 PHE 197 HE2 0.10 0.00 -0.19 -0.04 7.38 7.25 2gdfB1 PHE 197 HZ 0.00 0.02 -0.10 -0.04 7.32 7.20 2gdfB1 LEU 198 H 0.19 0.65 0.26 -0.55 8.37 8.93 2gdfB1 LEU 198 HA 0.05 0.28 0.81 -0.75 4.35 4.74 2gdfB1 LEU 198 HB2 0.05 -0.01 -0.07 -0.04 1.64 1.57 2gdfB1 LEU 198 HB3 0.08 -0.06 0.09 -0.04 1.64 1.72 2gdfB1 LEU 198 HG 0.07 -0.08 -0.30 -0.04 1.64 1.29 2gdfB1 LEU 198 HD13 0.05 0.03 -0.36 -0.04 0.93 0.61 2gdfB1 LEU 198 HD23 0.05 -0.00 -0.09 -0.04 0.89 0.80 2gdfB1 ILE 199 H 0.26 0.29 0.06 -0.55 8.25 8.31 2gdfB1 ILE 199 HA 0.17 0.35 1.02 -0.75 4.18 4.97 2gdfB1 ILE 199 HB 0.35 -0.03 0.12 -0.04 1.89 2.29 2gdfB1 ILE 199 HG12 0.24 0.23 0.06 -0.04 1.49 1.97 2gdfB1 ILE 199 HG13 0.49 -0.13 -0.21 -0.04 1.21 1.33 2gdfB1 ILE 199 HG23 0.15 0.00 -0.12 -0.04 0.93 0.91 2gdfB1 ILE 199 HD13 0.45 -0.01 -0.09 -0.04 0.88 1.19 2gdfB1 LYS 200 H 0.09 0.18 0.20 -0.55 8.42 8.33 2gdfB1 LYS 200 HA 0.05 0.09 0.91 -0.75 4.32 4.61 2gdfB1 LYS 200 HB2 0.05 -0.01 0.05 -0.04 1.87 1.91 2gdfB1 LYS 200 HB3 0.04 0.06 0.05 -0.04 1.79 1.90 2gdfB1 LYS 200 HG2 0.05 -0.00 -0.15 -0.04 1.46 1.32 2gdfB1 LYS 200 HG3 0.06 -0.00 -0.04 -0.04 1.46 1.43 2gdfB1 LYS 200 HD2 0.04 0.03 -0.01 -0.04 1.69 1.70 2gdfB1 LYS 200 HD3 0.03 0.03 -0.01 -0.04 1.68 1.69 2gdfB1 LYS 200 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 2gdfB1 LYS 200 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.92 2gdfB1 SER 201 H 0.03 0.27 0.09 -0.55 8.46 8.30 2gdfB1 SER 201 HA 0.04 0.08 0.50 -0.75 4.49 4.35 2gdfB1 SER 201 HB2 0.05 -0.01 -0.23 -0.04 3.95 3.71 2gdfB1 SER 201 HB3 0.03 0.16 -0.11 -0.04 3.93 3.96 2gdfB1 PRO 202 HA 0.02 0.13 0.64 -0.51 4.44 4.72 2gdfB1 PRO 202 HB2 0.03 -0.04 0.08 -0.04 2.28 2.31 2gdfB1 PRO 202 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 2gdfB1 PRO 202 HG2 0.03 0.05 0.05 -0.04 2.03 2.13 2gdfB1 PRO 202 HG3 0.03 0.06 0.02 -0.04 2.03 2.09 2gdfB1 PRO 202 HD2 0.04 0.03 0.13 -0.04 3.68 3.85 2gdfB1 PRO 202 HD3 0.04 0.12 0.08 -0.04 3.65 3.84 2gdfB1 ASP 203 H 0.04 0.05 -0.04 -0.55 8.40 7.90 2gdfB1 ASP 203 HA 0.03 -0.06 0.29 -0.75 4.63 4.13 2gdfB1 ASP 203 HB2 0.05 0.04 -0.14 -0.04 2.71 2.62 2gdfB1 ASP 203 HB3 0.02 -0.03 -0.15 -0.04 2.70 2.50 2gdfB1 ARG 204 H -0.02 0.06 0.09 -0.55 8.46 8.03 2gdfB1 ARG 204 HA -0.03 0.08 0.51 -0.75 4.34 4.14 2gdfB1 ARG 204 HB2 -0.07 0.06 -0.02 -0.04 1.90 1.83 2gdfB1 ARG 204 HB3 -0.05 -0.00 0.13 -0.04 1.80 1.83 2gdfB1 ARG 204 HG2 -0.09 -0.21 0.09 -0.04 1.67 1.43 2gdfB1 ARG 204 HG3 -0.16 -0.02 0.07 -0.04 1.67 1.52 2gdfB1 ARG 204 HD2 -0.18 0.05 0.02 -0.04 3.22 3.07 2gdfB1 ARG 204 HD3 -0.13 -0.02 0.03 -0.04 3.22 3.06 2gdfB1 GLU 205 H -0.08 0.00 -0.37 -0.55 8.60 7.60 2gdfB1 GLU 205 HA -0.03 0.22 0.71 -0.75 4.29 4.43 2gdfB1 PRO 206 HA 0.09 -0.08 0.18 -0.51 4.44 4.12 2gdfB1 PRO 206 HB2 0.08 0.00 0.05 -0.04 2.28 2.37 2gdfB1 PRO 206 HB3 0.06 -0.02 0.08 -0.04 2.02 2.09 2gdfB1 PRO 206 HG2 0.01 -0.02 -0.08 -0.04 2.03 1.91 2gdfB1 PRO 206 HG3 0.01 0.02 -0.05 -0.04 2.03 1.96 2gdfB1 PRO 206 HD2 -0.02 0.12 0.10 -0.04 3.68 3.84 2gdfB1 PRO 206 HD3 -0.01 0.31 -0.09 -0.04 3.65 3.82 2gdfB1 ALA 207 H 0.08 0.72 0.05 -0.55 8.40 8.71 2gdfB1 ALA 207 HA 0.12 0.05 0.42 -0.75 4.34 4.18 2gdfB1 ALA 207 HB3 -0.15 0.05 -0.19 -0.04 1.41 1.08 2gdfB1 ASP 208 H 0.04 0.63 0.33 -0.55 8.40 8.85 2gdfB1 ASP 208 HA 0.10 -0.01 0.36 -0.75 4.63 4.33 2gdfB1 ASP 208 HB2 0.01 0.09 -0.13 -0.04 2.71 2.64 2gdfB1 ASP 208 HB3 0.05 0.10 -0.16 -0.04 2.70 2.66 2gdfB1 GLY 209 H 0.06 0.24 0.27 -0.55 8.43 8.46 2gdfB1 GLY 209 HA2 0.16 -0.04 0.33 -0.51 4.01 3.95 2gdfB1 GLY 209 HA3 0.09 0.32 1.08 -0.51 4.01 4.99 2gdfB1 ILE 210 H -0.06 0.52 0.41 -0.55 8.25 8.57 2gdfB1 ILE 210 HA -0.10 0.34 1.08 -0.75 4.18 4.75 2gdfB1 ILE 210 HB -0.20 -0.08 0.09 -0.04 1.89 1.65 2gdfB1 ILE 210 HG12 -0.07 0.04 -0.04 -0.04 1.49 1.38 2gdfB1 ILE 210 HG13 -0.01 -0.10 -0.42 -0.04 1.21 0.63 2gdfB1 ILE 210 HG23 -0.32 0.02 -0.04 -0.04 0.93 0.55 2gdfB1 ILE 210 HD13 0.03 -0.02 -0.12 -0.04 0.88 0.72 2gdfB1 THR 211 H -0.13 0.72 0.40 -0.55 8.28 8.72 2gdfB1 THR 211 HA -0.02 0.26 0.91 -0.75 4.39 4.78 2gdfB1 THR 211 HB 0.01 0.08 -0.10 -0.04 4.32 4.28 2gdfB1 THR 211 HG23 -0.07 -0.00 -0.29 -0.04 1.22 0.82 2gdfB1 PHE 212 H 0.19 0.54 0.34 -0.55 8.34 8.85 2gdfB1 PHE 212 HA -0.20 0.28 0.82 -0.75 4.62 4.77 2gdfB1 PHE 212 HB2 0.00 -0.01 0.14 -0.04 3.15 3.24 2gdfB1 PHE 212 HB3 0.19 -0.06 0.18 -0.04 3.06 3.32 2gdfB1 PHE 212 HD2 0.11 -0.02 -0.06 -0.04 7.28 7.27 2gdfB1 PHE 212 HE2 0.24 -0.05 -0.13 -0.04 7.38 7.40 2gdfB1 PHE 212 HZ -0.07 -0.03 -0.12 -0.04 7.32 7.06 2gdfB1 PHE 213 H -0.73 0.64 0.23 -0.55 8.34 7.93 2gdfB1 PHE 213 HA -0.37 0.16 1.11 -0.75 4.62 4.77 2gdfB1 PHE 213 HB2 -0.23 0.16 0.01 -0.04 3.15 3.05 2gdfB1 PHE 213 HB3 -0.23 -0.08 -0.29 -0.04 3.06 2.42 2gdfB1 PHE 213 HD2 -0.23 -0.02 -0.41 -0.04 7.28 6.58 2gdfB1 PHE 213 HE2 -0.17 0.06 -0.53 -0.04 7.38 6.69 2gdfB1 PHE 213 HZ -0.13 -0.00 -0.30 -0.04 7.32 6.85 2gdfB1 ILE 214 H -0.09 0.85 0.40 -0.55 8.25 8.86 2gdfB1 ILE 214 HA -0.35 0.23 1.00 -0.75 4.18 4.30 2gdfB1 ILE 214 HB -0.10 -0.08 0.05 -0.04 1.89 1.72 2gdfB1 ILE 214 HG12 -0.56 0.06 -0.38 -0.04 1.49 0.57 2gdfB1 ILE 214 HG13 -0.20 -0.01 -0.21 -0.04 1.21 0.75 2gdfB1 ILE 214 HG23 -0.14 -0.00 -0.13 -0.04 0.93 0.61 2gdfB1 ILE 214 HD13 -0.51 -0.01 -0.16 -0.04 0.88 0.15 2gdfB1 ALA 215 H -0.08 0.61 0.34 -0.55 8.40 8.73 2gdfB1 ALA 215 HA 0.04 0.28 0.99 -0.75 4.34 4.89 2gdfB1 ALA 215 HB3 0.13 0.01 -0.06 -0.04 1.41 1.46 2gdfB1 ASN 216 H 0.04 0.27 0.21 -0.55 8.53 8.50 2gdfB1 ASN 216 HA 0.07 0.12 0.70 -0.75 4.76 4.89 2gdfB1 ASN 216 HB2 0.04 -0.07 0.07 -0.04 2.88 2.87 2gdfB1 ASN 216 HB3 0.04 0.04 0.17 -0.04 2.79 3.00 2gdfB1 ASN 216 HD21 0.01 0.27 -0.28 -0.04 7.03 7.00 2gdfB1 ASN 216 HD22 0.03 0.20 0.25 -0.04 7.74 8.18 2gdfB1 THR 217 H 0.06 0.18 0.15 -0.55 8.28 8.13 2gdfB1 THR 217 HA 0.02 0.08 0.13 -0.75 4.39 3.86 2gdfB1 THR 217 HB -0.01 0.09 -0.05 -0.04 4.32 4.31 2gdfB1 THR 217 HG23 0.11 0.02 -0.19 -0.04 1.22 1.12 2gdfB1 ASP 218 H 0.00 -0.04 -0.30 -0.55 8.40 7.52 2gdfB1 ASP 218 HA -0.04 0.17 0.46 -0.75 4.63 4.47 2gdfB1 ASP 218 HB2 -0.02 0.03 0.08 -0.04 2.71 2.76 2gdfB1 ASP 218 HB3 -0.03 -0.05 0.01 -0.04 2.70 2.60 2gdfB1 THR 219 H 0.01 0.37 -0.53 -0.55 8.28 7.57 2gdfB1 THR 219 HA -0.00 -0.00 0.26 -0.75 4.39 3.89 2gdfB1 THR 219 HB 0.05 0.03 0.03 -0.04 4.32 4.38 2gdfB1 THR 219 HG23 0.09 -0.03 -0.26 -0.04 1.22 0.98 2gdfB1 SER 220 H -0.03 0.58 0.14 -0.55 8.46 8.60 2gdfB1 SER 220 HA -0.02 0.02 0.44 -0.75 4.49 4.17 2gdfB1 SER 220 HB2 -0.03 -0.05 -0.06 -0.04 3.95 3.77 2gdfB1 SER 220 HB3 -0.03 0.12 -0.06 -0.04 3.93 3.93 2gdfB1 ILE 221 H -0.05 0.03 0.00 -0.55 8.25 7.68 2gdfB1 ILE 221 HA -0.12 0.31 0.42 -0.75 4.18 4.04 2gdfB1 ILE 221 HB -0.05 -0.10 0.02 -0.04 1.89 1.72 2gdfB1 ILE 221 HG12 -0.08 0.14 -0.10 -0.04 1.49 1.41 2gdfB1 ILE 221 HG13 -0.05 -0.07 -0.03 -0.04 1.21 1.03 2gdfB1 ILE 221 HG23 -0.08 0.03 -0.17 -0.04 0.93 0.67 2gdfB1 ILE 221 HD13 -0.05 -0.01 -0.30 -0.04 0.88 0.48 2gdfB1 PRO 222 HA -0.04 -0.01 0.46 -0.51 4.44 4.34 2gdfB1 PRO 222 HB2 -0.03 0.06 -0.27 -0.04 2.28 1.99 2gdfB1 PRO 222 HB3 -0.04 -0.01 -0.05 -0.04 2.02 1.88 2gdfB1 PRO 222 HG2 -0.09 -0.08 -0.61 -0.04 2.03 1.21 2gdfB1 PRO 222 HG3 -0.11 0.23 -0.26 -0.04 2.03 1.85 2gdfB1 PRO 222 HD2 -0.15 0.05 -0.10 -0.04 3.68 3.44 2gdfB1 PRO 222 HD3 -0.14 0.49 0.22 -0.04 3.65 4.18 2gdfB1 SER 223 H -0.03 0.09 0.08 -0.55 8.46 8.05 2gdfB1 SER 223 HA -0.03 -0.02 0.44 -0.75 4.49 4.13 2gdfB1 SER 223 HB2 -0.02 -0.03 0.08 -0.04 3.95 3.94 2gdfB1 SER 223 HB3 -0.02 0.03 0.11 -0.04 3.93 4.01 2gdfB1 GLY 224 H -0.02 0.04 0.14 -0.55 8.43 8.04 2gdfB1 GLY 224 HA2 -0.02 -0.07 0.29 -0.51 4.01 3.70 2gdfB1 GLY 224 HA3 -0.01 0.16 0.41 -0.51 4.01 4.06 2gdfB1 SER 225 H -0.03 0.08 -0.10 -0.55 8.46 7.86 2gdfB1 SER 225 HA -0.01 0.35 0.65 -0.75 4.49 4.73 2gdfB1 SER 225 HB2 -0.09 -0.15 -0.25 -0.04 3.95 3.42 2gdfB1 SER 225 HB3 -0.06 0.10 -0.49 -0.04 3.93 3.45 2gdfB1 GLY 226 H -0.03 -0.02 -0.21 -0.55 8.43 7.63 2gdfB1 GLY 226 HA2 -0.04 0.11 0.30 -0.51 4.01 3.86 2gdfB1 GLY 226 HA3 -0.03 0.03 0.22 -0.51 4.01 3.72 2gdfB1 GLY 227 H -0.03 0.26 0.07 -0.55 8.43 8.17 2gdfB1 GLY 227 HA2 -0.04 0.05 0.09 -0.51 4.01 3.60 2gdfB1 GLY 227 HA3 -0.03 -0.01 0.23 -0.51 4.01 3.70 2gdfB1 ARG 228 H 0.02 0.15 0.13 -0.55 8.46 8.21 2gdfB1 ARG 228 HA 0.07 0.10 0.29 -0.75 4.34 4.05 2gdfB1 ARG 228 HB2 0.10 0.07 0.08 -0.04 1.90 2.11 2gdfB1 ARG 228 HB3 0.10 -0.06 0.08 -0.04 1.80 1.88 2gdfB1 ARG 228 HG2 0.03 -0.03 0.03 -0.04 1.67 1.66 2gdfB1 ARG 228 HG3 0.05 0.10 -0.26 -0.04 1.67 1.52 2gdfB1 ARG 228 HD2 0.07 -0.01 -0.04 -0.04 3.22 3.20 2gdfB1 ARG 228 HD3 0.06 -0.06 -0.02 -0.04 3.22 3.16 2gdfB1 LEU 229 H 0.02 0.34 -0.55 -0.55 8.37 7.63 2gdfB1 LEU 229 HA 0.13 0.17 0.70 -0.75 4.35 4.59 2gdfB1 LEU 229 HB2 0.02 0.11 -0.12 -0.04 1.64 1.61 2gdfB1 LEU 229 HB3 0.12 -0.00 0.13 -0.04 1.64 1.84 2gdfB1 LEU 229 HG 0.04 -0.13 -0.17 -0.04 1.64 1.34 2gdfB1 LEU 229 HD13 0.04 0.04 -0.19 -0.04 0.93 0.78 2gdfB1 LEU 229 HD23 0.07 0.02 -0.19 -0.04 0.89 0.75 2gdfB1 LEU 230 H -0.01 0.27 -0.44 -0.55 8.37 7.65 2gdfB1 LEU 230 HA -0.05 0.01 0.04 -0.75 4.35 3.61 2gdfB1 LEU 230 HB2 -0.06 0.11 -0.57 -0.04 1.64 1.08 2gdfB1 LEU 230 HB3 -0.08 -0.05 -0.21 -0.04 1.64 1.26 2gdfB1 LEU 230 HG 0.04 0.13 -0.49 -0.04 1.64 1.28 2gdfB1 LEU 230 HD13 0.04 -0.00 -0.26 -0.04 0.93 0.66 2gdfB1 LEU 230 HD23 0.02 0.02 -0.31 -0.04 0.89 0.58 2gdfB1 GLY 231 H -0.10 0.47 -0.50 -0.55 8.43 7.75 2gdfB1 GLY 231 HA2 -0.14 -0.06 0.08 -0.51 4.01 3.37 2gdfB1 GLY 231 HA3 -0.20 0.07 0.48 -0.51 4.01 3.86 2gdfB1 LEU 232 H -0.27 0.43 -0.09 -0.55 8.37 7.90 2gdfB1 LEU 232 HA -0.58 0.21 0.60 -0.75 4.35 3.83 2gdfB1 LEU 232 HB2 -0.87 0.08 -0.10 -0.04 1.64 0.71 2gdfB1 LEU 232 HB3 -1.22 -0.03 -0.25 -0.04 1.64 0.10 2gdfB1 LEU 232 HG -0.46 0.08 -0.48 -0.04 1.64 0.74 2gdfB1 LEU 232 HD13 -0.30 -0.03 -0.29 -0.04 0.93 0.28 2gdfB1 LEU 232 HD23 -1.17 0.01 -0.35 -0.04 0.89 -0.65 2gdfB1 PHE 233 H -0.18 0.22 0.11 -0.55 8.34 7.93 2gdfB1 PHE 233 HA -0.06 0.26 0.80 -0.75 4.62 4.86 2gdfB1 PHE 233 HB2 -0.04 0.08 0.06 -0.04 3.15 3.21 2gdfB1 PHE 233 HB3 -0.04 -0.06 0.01 -0.04 3.06 2.94 2gdfB1 PHE 233 HD2 -0.05 0.08 -0.14 -0.04 7.28 7.13 2gdfB1 PHE 233 HE2 -0.04 0.01 -0.32 -0.04 7.38 6.98 2gdfB1 PHE 233 HZ -0.04 -0.01 -0.40 -0.04 7.32 6.84 2gdfB1 PRO 234 HA 0.01 0.19 0.30 -0.51 4.44 4.44 2gdfB1 PRO 234 HB2 0.01 -0.03 -0.03 -0.04 2.28 2.19 2gdfB1 PRO 234 HB3 0.00 0.02 -0.00 -0.04 2.02 2.00 2gdfB1 PRO 234 HG2 0.04 -0.05 -0.00 -0.04 2.03 1.98 2gdfB1 PRO 234 HG3 0.03 0.03 0.01 -0.04 2.03 2.06 2gdfB1 PRO 234 HD2 0.17 0.07 0.16 -0.04 3.68 4.04 2gdfB1 PRO 234 HD3 0.06 0.27 0.12 -0.04 3.65 4.06 2gdfB1 ASP 235 H 0.08 0.14 -0.15 -0.55 8.40 7.92 2gdfB1 ASP 235 HA 0.02 0.21 0.57 -0.75 4.63 4.68 2gdfB1 ASP 235 HB2 -0.00 -0.17 0.16 -0.04 2.71 2.66 2gdfB1 ASP 235 HB3 0.01 0.13 -0.09 -0.04 2.70 2.71 2gdfB1 ALA 236 H -0.01 0.12 0.06 -0.55 8.40 8.02 2gdfB1 ALA 236 HA -0.06 0.27 0.96 -0.75 4.34 4.75 2gdfB1 ALA 236 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 2gdfB1 ASN 237 H -0.05 0.04 -0.16 -0.55 8.53 7.81 2gdfB1 ASN 237 HA -0.05 0.13 0.26 -0.75 4.76 4.34 2gdfB1 ASN 237 HB2 -0.06 0.07 0.05 -0.04 2.88 2.90 2gdfB1 ASN 237 HB3 -0.05 0.06 0.06 -0.04 2.79 2.83 2gdfB1 ASN 237 HD21 -0.01 0.00 -0.01 -0.04 7.03 6.97 2gdfB1 ASN 237 HD22 -0.02 0.06 0.01 -0.04 7.74 7.75