============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 12 1.000 -6.226 -11.798 -13.775 -99.200 -91.000 TYR 19 0.840 2.644 -2.676 -6.502 -99.200 -91.000 TRP 26 1.040 -6.030 -4.375 -14.825 -99.200 -91.000 TRP6 26 1.020 -7.877 -3.033 -15.431 -99.200 -91.000 HIS 46 0.900 -11.351 6.262 -5.909 -99.200 -91.000 TRP 47 1.040 -13.927 1.692 -11.382 -99.200 -91.000 TRP6 47 1.020 -12.702 -0.289 -11.756 -99.200 -91.000 PHE 52 1.000 -4.135 10.499 -17.663 -99.200 -91.000 TYR 56 0.840 1.422 9.239 -19.343 -99.200 -91.000 TYR 57 0.840 3.668 0.330 -18.853 -99.200 -91.000 TYR 60 0.840 1.442 8.799 -24.198 -99.200 -91.000 TYR 86 0.840 -11.149 14.771 -7.350 -99.200 -91.000 TYR 88 0.840 -0.880 13.399 -1.974 -99.200 -91.000 PHE 91 1.000 -6.282 6.447 -6.386 -99.200 -91.000 TYR 93 0.840 -5.395 3.102 2.535 -99.200 -91.000 PHE 102 1.000 -6.322 -0.191 -6.130 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yx3A12 MET 1 H 0.01 0.00 0.08 -0.55 8.47 8.01 1yx3A12 MET 1 HA 0.01 -0.09 0.18 -0.75 4.52 3.87 1yx3A12 MET 1 HB2 0.01 0.01 -0.03 -0.04 2.15 2.10 1yx3A12 MET 1 HB3 0.01 0.01 0.09 -0.04 2.03 2.10 1yx3A12 MET 1 HG2 0.01 -0.01 0.04 -0.04 2.63 2.63 1yx3A12 MET 1 HG3 0.01 0.00 0.02 -0.04 2.56 2.55 1yx3A12 MET 1 HE3 0.01 -0.00 0.04 -0.04 2.10 2.10 1yx3A12 ALA 2 H 0.02 0.05 0.11 -0.55 8.40 8.04 1yx3A12 ALA 2 HA 0.03 0.17 0.73 -0.75 4.34 4.51 1yx3A12 ALA 2 HB3 0.03 0.04 0.10 -0.04 1.41 1.53 1yx3A12 ASP 3 H 0.03 0.57 0.29 -0.55 8.40 8.74 1yx3A12 ASP 3 HA 0.02 0.20 0.90 -0.75 4.63 4.99 1yx3A12 ASP 3 HB2 0.02 0.07 -0.16 -0.04 2.71 2.59 1yx3A12 ASP 3 HB3 0.02 0.01 -0.05 -0.04 2.70 2.64 1yx3A12 THR 4 H 0.02 0.22 0.10 -0.55 8.28 8.07 1yx3A12 THR 4 HA 0.05 0.25 0.97 -0.75 4.39 4.91 1yx3A12 THR 4 HB 0.02 -0.01 -0.22 -0.04 4.32 4.07 1yx3A12 THR 4 HG23 0.02 0.00 -0.30 -0.04 1.22 0.90 1yx3A12 ILE 5 H 0.09 0.69 0.25 -0.55 8.25 8.73 1yx3A12 ILE 5 HA 0.04 0.13 0.79 -0.75 4.18 4.39 1yx3A12 ILE 5 HB 0.04 0.02 -0.06 -0.04 1.89 1.86 1yx3A12 ILE 5 HG12 0.12 0.19 0.12 -0.04 1.49 1.89 1yx3A12 ILE 5 HG13 0.19 -0.14 0.02 -0.04 1.21 1.23 1yx3A12 ILE 5 HG23 0.03 0.02 -0.10 -0.04 0.93 0.83 1yx3A12 ILE 5 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.76 1yx3A12 GLU 6 H 0.04 0.19 0.14 -0.55 8.60 8.42 1yx3A12 GLU 6 HA 0.05 0.25 0.78 -0.75 4.29 4.61 1yx3A12 GLU 6 HB2 0.01 0.05 0.00 -0.04 2.09 2.12 1yx3A12 GLU 6 HB3 0.02 0.01 0.18 -0.04 1.99 2.15 1yx3A12 GLU 6 HG2 0.02 -0.14 -0.24 -0.04 2.34 1.93 1yx3A12 GLU 6 HG3 0.01 0.03 -0.19 -0.04 2.34 2.14 1yx3A12 VAL 7 H 0.13 0.93 0.17 -0.55 8.24 8.92 1yx3A12 VAL 7 HA 0.04 0.17 0.93 -0.75 4.13 4.51 1yx3A12 VAL 7 HB 0.35 0.02 0.14 -0.04 2.12 2.59 1yx3A12 VAL 7 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.77 1yx3A12 VAL 7 HG23 0.04 0.02 -0.25 -0.04 0.95 0.72 1yx3A12 ASP 8 H 0.02 0.25 -0.14 -0.55 8.40 7.98 1yx3A12 ASP 8 HA 0.01 0.02 0.33 -0.75 4.63 4.23 1yx3A12 ASP 8 HB2 0.00 -0.00 0.02 -0.04 2.71 2.69 1yx3A12 ASP 8 HB3 0.01 0.07 0.02 -0.04 2.70 2.76 1yx3A12 GLY 9 H 0.00 0.10 -0.11 -0.55 8.43 7.88 1yx3A12 GLY 9 HA2 -0.01 0.00 0.30 -0.51 4.01 3.79 1yx3A12 GLY 9 HA3 -0.01 0.17 0.46 -0.51 4.01 4.12 1yx3A12 LYS 10 H 0.01 0.41 -0.93 -0.55 8.42 7.36 1yx3A12 LYS 10 HA -0.15 0.15 0.75 -0.75 4.32 4.32 1yx3A12 LYS 10 HB2 0.09 0.16 0.09 -0.04 1.87 2.18 1yx3A12 LYS 10 HB3 -0.63 -0.03 -0.11 -0.04 1.79 0.98 1yx3A12 LYS 10 HG2 -0.13 0.01 -0.05 -0.04 1.46 1.25 1yx3A12 LYS 10 HG3 -0.01 0.08 -0.05 -0.04 1.46 1.43 1yx3A12 LYS 10 HD2 0.18 -0.01 -0.02 -0.04 1.69 1.79 1yx3A12 LYS 10 HD3 -0.02 -0.04 -0.07 -0.04 1.68 1.51 1yx3A12 LYS 10 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.91 1yx3A12 LYS 10 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1yx3A12 GLN 11 H -0.22 0.22 0.10 -0.55 8.47 8.02 1yx3A12 GLN 11 HA -0.03 0.25 0.83 -0.75 4.36 4.66 1yx3A12 GLN 11 HB2 -0.09 -0.00 0.13 -0.04 2.15 2.15 1yx3A12 GLN 11 HB3 -0.03 0.02 -0.12 -0.04 2.02 1.85 1yx3A12 GLN 11 HG2 -0.06 0.04 -0.12 -0.04 2.40 2.22 1yx3A12 GLN 11 HG3 -0.04 0.02 -0.07 -0.04 2.39 2.26 1yx3A12 GLN 11 HE21 -0.01 0.01 -0.13 -0.04 6.97 6.80 1yx3A12 GLN 11 HE22 -0.00 -0.02 -0.14 -0.04 7.69 7.48 1yx3A12 PHE 12 H 0.16 0.76 0.23 -0.55 8.34 8.93 1yx3A12 PHE 12 HA 0.02 0.13 0.85 -0.75 4.62 4.86 1yx3A12 PHE 12 HB2 0.00 0.01 0.14 -0.04 3.15 3.26 1yx3A12 PHE 12 HB3 0.03 0.04 -0.01 -0.04 3.06 3.08 1yx3A12 PHE 12 HD2 0.01 0.08 -0.01 -0.04 7.28 7.32 1yx3A12 PHE 12 HE2 0.00 0.00 -0.03 -0.04 7.38 7.32 1yx3A12 PHE 12 HZ -0.02 0.04 -0.11 -0.04 7.32 7.18 1yx3A12 ALA 13 H 0.10 0.17 0.21 -0.55 8.40 8.33 1yx3A12 ALA 13 HA 0.07 0.21 0.76 -0.75 4.34 4.62 1yx3A12 ALA 13 HB3 0.05 0.00 0.08 -0.04 1.41 1.50 1yx3A12 VAL 14 H 0.06 0.79 0.43 -0.55 8.24 8.97 1yx3A12 VAL 14 HA 0.09 0.20 1.07 -0.75 4.13 4.73 1yx3A12 VAL 14 HB 0.04 0.03 -0.12 -0.04 2.12 2.03 1yx3A12 VAL 14 HG13 0.07 0.01 -0.27 -0.04 0.97 0.73 1yx3A12 VAL 14 HG23 0.04 0.00 -0.12 -0.04 0.95 0.83 1yx3A12 ASP 15 H 0.09 0.56 0.24 -0.55 8.40 8.74 1yx3A12 ASP 15 HA 0.05 0.14 0.53 -0.75 4.63 4.60 1yx3A12 ASP 15 HB2 0.04 -0.00 0.16 -0.04 2.71 2.87 1yx3A12 ASP 15 HB3 0.06 0.14 0.07 -0.04 2.70 2.93 1yx3A12 GLU 16 H 0.04 0.15 0.14 -0.55 8.60 8.38 1yx3A12 GLU 16 HA 0.03 0.27 0.34 -0.75 4.29 4.17 1yx3A12 GLU 16 HB2 0.02 -0.05 0.00 -0.04 2.09 2.03 1yx3A12 GLU 16 HB3 0.03 -0.03 0.02 -0.04 1.99 1.97 1yx3A12 GLU 16 HG2 0.02 -0.01 0.04 -0.04 2.34 2.34 1yx3A12 GLU 16 HG3 0.02 0.20 0.09 -0.04 2.34 2.61 1yx3A12 GLU 17 H 0.08 -0.04 -0.24 -0.55 8.60 7.86 1yx3A12 GLU 17 HA 0.07 0.23 0.69 -0.75 4.29 4.52 1yx3A12 GLU 17 HB2 0.19 -0.06 -0.03 -0.04 2.09 2.15 1yx3A12 GLU 17 HB3 0.25 0.06 0.05 -0.04 1.99 2.31 1yx3A12 GLU 17 HG2 0.06 0.06 -0.03 -0.04 2.34 2.39 1yx3A12 GLU 17 HG3 0.05 -0.11 -0.10 -0.04 2.34 2.14 1yx3A12 GLY 18 H 0.07 0.16 -0.57 -0.55 8.43 7.55 1yx3A12 GLY 18 HA2 -0.02 0.08 0.16 -0.51 4.01 3.72 1yx3A12 GLY 18 HA3 -0.10 0.14 0.29 -0.51 4.01 3.83 1yx3A12 TYR 19 H 0.19 -0.11 -0.12 -0.55 8.29 7.70 1yx3A12 TYR 19 HA -0.02 0.30 0.86 -0.75 4.56 4.95 1yx3A12 TYR 19 HB2 -0.02 -0.14 -0.12 -0.04 3.06 2.74 1yx3A12 TYR 19 HB3 -0.03 0.17 -0.18 -0.04 2.98 2.91 1yx3A12 TYR 19 HD2 -0.06 -0.04 -0.31 -0.04 7.15 6.70 1yx3A12 TYR 19 HE2 -0.10 -0.01 -0.08 -0.04 6.85 6.62 1yx3A12 LEU 20 H 0.14 0.26 0.08 -0.55 8.37 8.30 1yx3A12 LEU 20 HA 0.12 0.06 0.59 -0.75 4.35 4.36 1yx3A12 LEU 20 HB2 0.13 0.03 0.08 -0.04 1.64 1.84 1yx3A12 LEU 20 HB3 0.16 0.05 0.18 -0.04 1.64 1.98 1yx3A12 LEU 20 HG 0.19 -0.00 -0.22 -0.04 1.64 1.56 1yx3A12 LEU 20 HD13 0.19 0.01 0.03 -0.04 0.93 1.12 1yx3A12 LEU 20 HD23 0.24 -0.01 0.02 -0.04 0.89 1.10 1yx3A12 SER 21 H 0.12 0.64 0.42 -0.55 8.46 9.10 1yx3A12 SER 21 HA 0.07 0.13 0.54 -0.75 4.49 4.48 1yx3A12 SER 21 HB2 0.08 0.03 0.00 -0.04 3.95 4.02 1yx3A12 SER 21 HB3 0.06 -0.03 0.05 -0.04 3.93 3.97 1yx3A12 ASN 22 H 0.16 0.11 -0.03 -0.55 8.53 8.23 1yx3A12 ASN 22 HA 0.10 0.17 0.93 -0.75 4.76 5.21 1yx3A12 ASN 22 HB2 0.11 -0.05 0.10 -0.04 2.88 3.00 1yx3A12 ASN 22 HB3 0.26 -0.08 0.22 -0.04 2.79 3.15 1yx3A12 ASN 22 HD21 0.00 -0.04 0.06 -0.04 7.03 7.01 1yx3A12 ASN 22 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 1yx3A12 LEU 23 H 0.11 0.18 0.10 -0.55 8.37 8.21 1yx3A12 LEU 23 HA 0.17 0.16 0.59 -0.75 4.35 4.51 1yx3A12 LEU 23 HB2 0.09 0.02 0.05 -0.04 1.64 1.76 1yx3A12 LEU 23 HB3 0.10 -0.09 0.13 -0.04 1.64 1.74 1yx3A12 LEU 23 HG 0.07 0.05 -0.18 -0.04 1.64 1.53 1yx3A12 LEU 23 HD13 0.02 0.00 -0.02 -0.04 0.93 0.88 1yx3A12 LEU 23 HD23 0.05 0.11 -0.10 -0.04 0.89 0.90 1yx3A12 ASN 24 H 0.13 0.21 0.11 -0.55 8.53 8.43 1yx3A12 ASN 24 HA 0.12 0.06 0.27 -0.75 4.76 4.46 1yx3A12 ASN 24 HB2 0.07 0.02 0.15 -0.04 2.88 3.09 1yx3A12 ASN 24 HB3 0.08 -0.01 -0.03 -0.04 2.79 2.79 1yx3A12 ASN 24 HD21 0.07 -0.01 0.06 -0.04 7.03 7.10 1yx3A12 ASN 24 HD22 0.06 -0.04 -0.05 -0.04 7.74 7.67 1yx3A12 ASP 25 H 0.25 -0.05 -0.82 -0.55 8.40 7.23 1yx3A12 ASP 25 HA 0.18 0.22 0.86 -0.75 4.63 5.13 1yx3A12 ASP 25 HB2 0.18 0.10 -0.08 -0.04 2.71 2.87 1yx3A12 ASP 25 HB3 0.43 -0.14 0.02 -0.04 2.70 2.97 1yx3A12 TRP 26 H 0.41 0.12 0.02 -0.55 7.97 7.97 1yx3A12 TRP 26 HA -0.13 -0.04 0.39 -0.75 4.62 4.09 1yx3A12 TRP 26 HB2 0.04 -0.02 0.01 -0.04 3.23 3.22 1yx3A12 TRP 26 HB3 0.05 0.04 -0.14 -0.04 3.23 3.15 1yx3A12 TRP 26 HD1 -0.03 -0.02 -0.13 -0.04 7.22 7.00 1yx3A12 TRP 26 HE1 0.04 0.69 0.16 -0.04 10.20 11.05 1yx3A12 TRP 26 HE3 0.06 0.04 -0.15 -0.04 7.59 7.50 1yx3A12 TRP 26 HZ2 0.22 -0.00 -0.09 -0.04 7.44 7.53 1yx3A12 TRP 26 HZ3 0.09 -0.02 -0.09 -0.04 7.13 7.06 1yx3A12 TRP 26 HH2 0.39 -0.05 -0.08 -0.04 7.19 7.41 1yx3A12 VAL 27 H -0.56 0.04 0.14 -0.55 8.24 7.31 1yx3A12 VAL 27 HA -0.20 0.37 1.00 -0.75 4.13 4.55 1yx3A12 VAL 27 HB -0.13 -0.01 0.14 -0.04 2.12 2.08 1yx3A12 VAL 27 HG13 0.10 0.04 -0.09 -0.04 0.97 0.97 1yx3A12 VAL 27 HG23 -0.19 -0.06 0.01 -0.04 0.95 0.68 1yx3A12 PRO 28 HA -0.54 0.12 0.36 -0.51 4.44 3.87 1yx3A12 PRO 28 HB2 -0.28 0.03 -0.03 -0.04 2.28 1.96 1yx3A12 PRO 28 HB3 -0.36 0.08 0.11 -0.04 2.02 1.81 1yx3A12 PRO 28 HG2 -0.18 0.00 0.10 -0.04 2.03 1.91 1yx3A12 PRO 28 HG3 -0.17 0.10 0.09 -0.04 2.03 2.02 1yx3A12 PRO 28 HD2 -0.17 0.12 0.28 -0.04 3.68 3.87 1yx3A12 PRO 28 HD3 -0.14 0.24 0.19 -0.04 3.65 3.91 1yx3A12 GLY 29 H -0.25 0.15 -0.34 -0.55 8.43 7.45 1yx3A12 GLY 29 HA2 -0.07 0.07 0.39 -0.51 4.01 3.89 1yx3A12 GLY 29 HA3 -0.12 0.09 0.24 -0.51 4.01 3.71 1yx3A12 VAL 30 H -0.50 0.41 -0.30 -0.55 8.24 7.31 1yx3A12 VAL 30 HA -0.28 0.03 0.35 -0.75 4.13 3.47 1yx3A12 VAL 30 HB -0.87 0.15 0.14 -0.04 2.12 1.51 1yx3A12 VAL 30 HG13 -0.24 0.02 -0.10 -0.04 0.97 0.60 1yx3A12 VAL 30 HG23 -1.18 -0.03 0.10 -0.04 0.95 -0.21 1yx3A12 ALA 31 H -0.33 0.24 -0.14 -0.55 8.40 7.62 1yx3A12 ALA 31 HA 0.04 0.10 0.39 -0.75 4.34 4.11 1yx3A12 ALA 31 HB3 0.11 0.05 0.06 -0.04 1.41 1.60 1yx3A12 ASP 32 H -0.01 0.35 -0.25 -0.55 8.40 7.95 1yx3A12 ASP 32 HA -0.15 0.03 0.42 -0.75 4.63 4.18 1yx3A12 ASP 32 HB2 0.19 0.02 0.10 -0.04 2.71 2.98 1yx3A12 ASP 32 HB3 0.00 0.05 0.19 -0.04 2.70 2.90 1yx3A12 VAL 33 H -0.07 0.67 0.02 -0.55 8.24 8.31 1yx3A12 VAL 33 HA -0.05 0.00 0.34 -0.75 4.13 3.67 1yx3A12 VAL 33 HB -0.05 0.07 0.09 -0.04 2.12 2.19 1yx3A12 VAL 33 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.84 1yx3A12 VAL 33 HG23 -0.03 0.04 0.07 -0.04 0.95 0.99 1yx3A12 MET 34 H -0.07 0.50 -0.30 -0.55 8.47 8.05 1yx3A12 MET 34 HA -0.00 0.03 0.42 -0.75 4.52 4.21 1yx3A12 MET 34 HB2 0.03 0.03 0.06 -0.04 2.15 2.23 1yx3A12 MET 34 HB3 0.13 0.05 0.09 -0.04 2.03 2.26 1yx3A12 MET 34 HG2 0.19 -0.03 -0.20 -0.04 2.63 2.55 1yx3A12 MET 34 HG3 0.02 -0.03 -0.02 -0.04 2.56 2.49 1yx3A12 MET 34 HE3 0.04 -0.02 -0.11 -0.04 2.10 1.97 1yx3A12 ALA 35 H -0.23 0.54 -0.14 -0.55 8.40 8.02 1yx3A12 ALA 35 HA -0.08 -0.01 0.37 -0.75 4.34 3.87 1yx3A12 ALA 35 HB3 -0.66 0.06 0.10 -0.04 1.41 0.87 1yx3A12 LYS 36 H -0.12 0.49 -0.18 -0.55 8.42 8.06 1yx3A12 LYS 36 HA -0.08 0.01 0.44 -0.75 4.32 3.93 1yx3A12 LYS 36 HB2 -0.06 0.14 0.14 -0.04 1.87 2.05 1yx3A12 LYS 36 HB3 -0.04 -0.03 0.01 -0.04 1.79 1.68 1yx3A12 LYS 36 HG2 -0.04 -0.05 0.01 -0.04 1.46 1.34 1yx3A12 LYS 36 HG3 -0.05 -0.04 0.04 -0.04 1.46 1.37 1yx3A12 LYS 36 HD2 -0.11 0.01 0.00 -0.04 1.69 1.55 1yx3A12 LYS 36 HD3 -0.09 0.35 0.05 -0.04 1.68 1.95 1yx3A12 LYS 36 HE2 -0.05 -0.03 0.00 -0.04 2.99 2.87 1yx3A12 LYS 36 HE3 -0.06 -0.06 0.03 -0.04 2.99 2.86 1yx3A12 GLN 37 H -0.05 0.34 -0.44 -0.55 8.47 7.78 1yx3A12 GLN 37 HA -0.03 0.03 0.45 -0.75 4.36 4.05 1yx3A12 GLN 37 HB2 -0.02 0.21 0.14 -0.04 2.15 2.43 1yx3A12 GLN 37 HB3 -0.03 -0.06 0.07 -0.04 2.02 1.96 1yx3A12 GLN 37 HG2 -0.02 -0.08 0.02 -0.04 2.40 2.28 1yx3A12 GLN 37 HG3 -0.03 0.34 0.14 -0.04 2.39 2.81 1yx3A12 GLN 37 HE21 -0.00 -0.07 -0.06 -0.04 6.97 6.79 1yx3A12 GLN 37 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.65 1yx3A12 ASP 38 H -0.05 0.31 -0.32 -0.55 8.40 7.79 1yx3A12 ASP 38 HA -0.11 0.15 0.74 -0.75 4.63 4.65 1yx3A12 ASP 38 HB2 -0.06 0.05 0.01 -0.04 2.71 2.67 1yx3A12 ASP 38 HB3 -0.09 -0.02 -0.01 -0.04 2.70 2.55 1yx3A12 ASN 39 H -0.09 0.19 -0.42 -0.55 8.53 7.66 1yx3A12 ASN 39 HA -0.06 0.02 0.28 -0.75 4.76 4.25 1yx3A12 ASN 39 HB2 -0.03 -0.00 -0.24 -0.04 2.88 2.57 1yx3A12 ASN 39 HB3 -0.04 0.14 0.28 -0.04 2.79 3.13 1yx3A12 ASN 39 HD21 0.13 0.03 0.20 -0.04 7.03 7.34 1yx3A12 ASN 39 HD22 0.06 -0.07 0.04 -0.04 7.74 7.73 1yx3A12 LEU 40 H -0.12 0.63 0.07 -0.55 8.37 8.41 1yx3A12 LEU 40 HA -0.06 0.13 0.85 -0.75 4.35 4.52 1yx3A12 LEU 40 HB2 -0.15 0.08 -0.24 -0.04 1.64 1.28 1yx3A12 LEU 40 HB3 -0.05 -0.05 -0.02 -0.04 1.64 1.48 1yx3A12 LEU 40 HG -0.22 0.15 -0.03 -0.04 1.64 1.50 1yx3A12 LEU 40 HD13 0.11 0.02 0.15 -0.04 0.93 1.16 1yx3A12 LEU 40 HD23 0.39 -0.03 -0.05 -0.04 0.89 1.17 1yx3A12 GLU 41 H -0.16 0.17 0.13 -0.55 8.60 8.20 1yx3A12 GLU 41 HA -0.20 0.18 0.83 -0.75 4.29 4.35 1yx3A12 GLU 41 HB2 -0.10 -0.03 -0.00 -0.04 2.09 1.91 1yx3A12 GLU 41 HB3 -0.09 0.05 -0.01 -0.04 1.99 1.91 1yx3A12 GLU 41 HG2 -0.08 0.05 0.09 -0.04 2.34 2.35 1yx3A12 GLU 41 HG3 -0.16 -0.05 -0.07 -0.04 2.34 2.03 1yx3A12 LEU 42 H -0.22 0.20 0.09 -0.55 8.37 7.89 1yx3A12 LEU 42 HA -0.68 0.14 0.97 -0.75 4.35 4.03 1yx3A12 LEU 42 HB2 -0.49 -0.00 0.12 -0.04 1.64 1.22 1yx3A12 LEU 42 HB3 -1.25 -0.02 -0.04 -0.04 1.64 0.28 1yx3A12 LEU 42 HG -0.65 0.04 -0.26 -0.04 1.64 0.73 1yx3A12 LEU 42 HD13 -1.12 0.02 -0.19 -0.04 0.93 -0.40 1yx3A12 LEU 42 HD23 -0.76 0.05 -0.18 -0.04 0.89 -0.05 1yx3A12 THR 43 H 0.45 0.15 0.13 -0.55 8.28 8.46 1yx3A12 THR 43 HA 0.18 0.29 0.78 -0.75 4.39 4.88 1yx3A12 THR 43 HB 0.11 -0.06 0.22 -0.04 4.32 4.54 1yx3A12 THR 43 HG23 0.10 0.06 -0.03 -0.04 1.22 1.31 1yx3A12 GLU 44 H 0.17 0.24 0.17 -0.55 8.60 8.63 1yx3A12 GLU 44 HA 0.33 0.13 0.42 -0.75 4.29 4.42 1yx3A12 GLU 44 HB2 0.10 0.01 0.08 -0.04 2.09 2.24 1yx3A12 GLU 44 HB3 0.12 0.07 0.08 -0.04 1.99 2.22 1yx3A12 GLU 44 HG2 0.07 0.07 0.05 -0.04 2.34 2.50 1yx3A12 GLU 44 HG3 0.13 0.02 0.07 -0.04 2.34 2.52 1yx3A12 GLU 45 H 0.07 0.05 -0.24 -0.55 8.60 7.93 1yx3A12 GLU 45 HA 0.07 0.16 0.46 -0.75 4.29 4.23 1yx3A12 GLU 45 HB2 -0.29 -0.02 0.05 -0.04 2.09 1.78 1yx3A12 GLU 45 HB3 -0.04 0.09 0.02 -0.04 1.99 2.01 1yx3A12 GLU 45 HG2 0.03 -0.12 0.06 -0.04 2.34 2.27 1yx3A12 GLU 45 HG3 0.06 0.09 0.02 -0.04 2.34 2.47 1yx3A12 HIS 46 H -0.07 -0.01 -0.20 -0.55 8.41 7.59 1yx3A12 HIS 46 HA -0.06 0.09 0.41 -0.75 4.63 4.32 1yx3A12 HIS 46 HB2 -0.29 -0.01 0.20 -0.04 3.26 3.13 1yx3A12 HIS 46 HB3 -0.22 0.09 0.02 -0.04 3.20 3.05 1yx3A12 HIS 46 HD2 -1.47 -0.04 -0.06 -0.04 6.97 5.36 1yx3A12 HIS 46 HE1 -0.21 0.02 0.07 -0.04 7.75 7.59 1yx3A12 TRP 47 H 0.21 0.65 -0.16 -0.55 7.97 8.13 1yx3A12 TRP 47 HA 0.18 0.04 0.35 -0.75 4.62 4.44 1yx3A12 TRP 47 HB2 0.09 0.05 0.07 -0.04 3.23 3.41 1yx3A12 TRP 47 HB3 0.12 -0.00 -0.03 -0.04 3.23 3.28 1yx3A12 TRP 47 HD1 0.05 -0.05 -0.46 -0.04 7.22 6.72 1yx3A12 TRP 47 HE1 -0.01 0.08 -0.06 -0.04 10.20 10.17 1yx3A12 TRP 47 HE3 0.25 -0.03 0.01 -0.04 7.59 7.78 1yx3A12 TRP 47 HZ2 -0.07 -0.00 -0.03 -0.04 7.44 7.30 1yx3A12 TRP 47 HZ3 0.26 0.01 0.01 -0.04 7.13 7.37 1yx3A12 TRP 47 HH2 -0.11 0.24 0.09 -0.04 7.19 7.36 1yx3A12 ASP 48 H 0.27 0.33 -0.47 -0.55 8.40 7.98 1yx3A12 ASP 48 HA 0.23 0.04 0.42 -0.75 4.63 4.56 1yx3A12 ASP 48 HB2 0.16 0.19 0.18 -0.04 2.71 3.20 1yx3A12 ASP 48 HB3 0.13 0.06 0.10 -0.04 2.70 2.94 1yx3A12 ILE 49 H 0.19 0.46 -0.17 -0.55 8.25 8.17 1yx3A12 ILE 49 HA 0.17 0.02 0.48 -0.75 4.18 4.09 1yx3A12 ILE 49 HB 0.35 0.13 0.16 -0.04 1.89 2.50 1yx3A12 ILE 49 HG12 0.10 0.35 0.12 -0.04 1.49 2.01 1yx3A12 ILE 49 HG13 0.17 -0.05 -0.01 -0.04 1.21 1.28 1yx3A12 ILE 49 HG23 0.19 -0.02 -0.09 -0.04 0.93 0.97 1yx3A12 ILE 49 HD13 0.04 -0.02 -0.02 -0.04 0.88 0.84 1yx3A12 ILE 50 H 0.25 0.61 -0.08 -0.55 8.25 8.48 1yx3A12 ILE 50 HA 0.11 0.06 0.43 -0.75 4.18 4.02 1yx3A12 ILE 50 HB 0.32 0.07 0.11 -0.04 1.89 2.35 1yx3A12 ILE 50 HG12 0.22 0.04 0.02 -0.04 1.49 1.72 1yx3A12 ILE 50 HG13 0.23 0.21 0.05 -0.04 1.21 1.66 1yx3A12 ILE 50 HG23 0.21 0.00 -0.17 -0.04 0.93 0.93 1yx3A12 ILE 50 HD13 -0.17 -0.02 -0.14 -0.04 0.88 0.51 1yx3A12 ASN 51 H 0.26 0.66 -0.18 -0.55 8.53 8.72 1yx3A12 ASN 51 HA 0.06 0.02 0.44 -0.75 4.76 4.53 1yx3A12 ASN 51 HB2 0.21 0.00 0.11 -0.04 2.88 3.17 1yx3A12 ASN 51 HB3 0.21 0.10 0.22 -0.04 2.79 3.28 1yx3A12 ASN 51 HD21 0.11 0.00 0.03 -0.04 7.03 7.12 1yx3A12 ASN 51 HD22 0.07 -0.00 -0.02 -0.04 7.74 7.75 1yx3A12 PHE 52 H 0.29 0.58 -0.22 -0.55 8.34 8.44 1yx3A12 PHE 52 HA 0.10 -0.00 0.36 -0.75 4.62 4.33 1yx3A12 PHE 52 HB2 0.09 0.12 0.17 -0.04 3.15 3.48 1yx3A12 PHE 52 HB3 0.07 0.09 0.17 -0.04 3.06 3.35 1yx3A12 PHE 52 HD2 0.05 0.02 -0.07 -0.04 7.28 7.23 1yx3A12 PHE 52 HE2 0.01 -0.00 -0.05 -0.04 7.38 7.29 1yx3A12 PHE 52 HZ 0.14 0.02 -0.08 -0.04 7.32 7.36 1yx3A12 LEU 53 H 0.19 0.59 -0.18 -0.55 8.37 8.42 1yx3A12 LEU 53 HA 0.06 -0.01 0.49 -0.75 4.35 4.14 1yx3A12 LEU 53 HB2 0.03 0.17 0.13 -0.04 1.64 1.92 1yx3A12 LEU 53 HB3 -0.02 -0.02 -0.05 -0.04 1.64 1.51 1yx3A12 LEU 53 HG 0.09 0.02 -0.01 -0.04 1.64 1.70 1yx3A12 LEU 53 HD13 -0.07 -0.02 -0.18 -0.04 0.93 0.63 1yx3A12 LEU 53 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.85 1yx3A12 ARG 54 H -0.03 0.52 -0.21 -0.55 8.46 8.19 1yx3A12 ARG 54 HA -0.10 0.03 0.44 -0.75 4.34 3.95 1yx3A12 ARG 54 HB2 -0.29 0.10 0.15 -0.04 1.90 1.81 1yx3A12 ARG 54 HB3 -0.11 0.07 0.17 -0.04 1.80 1.89 1yx3A12 ARG 54 HG2 -0.14 -0.05 -0.04 -0.04 1.67 1.40 1yx3A12 ARG 54 HG3 -0.44 0.02 0.03 -0.04 1.67 1.24 1yx3A12 ARG 54 HD2 -0.15 0.02 -0.04 -0.04 3.22 3.01 1yx3A12 ARG 54 HD3 -0.29 -0.02 -0.02 -0.04 3.22 2.85 1yx3A12 GLU 55 H -0.04 0.73 -0.02 -0.55 8.60 8.73 1yx3A12 GLU 55 HA -0.09 0.02 0.39 -0.75 4.29 3.85 1yx3A12 GLU 55 HB2 -0.14 0.08 0.14 -0.04 2.09 2.14 1yx3A12 GLU 55 HB3 -0.11 -0.04 0.03 -0.04 1.99 1.82 1yx3A12 GLU 55 HG2 0.00 0.36 0.07 -0.04 2.34 2.73 1yx3A12 GLU 55 HG3 0.01 -0.05 -0.02 -0.04 2.34 2.23 1yx3A12 TYR 56 H -0.04 0.63 -0.14 -0.55 8.29 8.18 1yx3A12 TYR 56 HA 0.01 -0.01 0.35 -0.75 4.56 4.15 1yx3A12 TYR 56 HB2 -0.36 0.20 0.18 -0.04 3.06 3.04 1yx3A12 TYR 56 HB3 -0.01 0.05 0.18 -0.04 2.98 3.15 1yx3A12 TYR 56 HD2 -0.12 0.17 -0.03 -0.04 7.15 7.13 1yx3A12 TYR 56 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.72 1yx3A12 TYR 57 H 0.20 0.67 -0.11 -0.55 8.29 8.50 1yx3A12 TYR 57 HA 0.08 -0.02 0.37 -0.75 4.56 4.24 1yx3A12 TYR 57 HB2 0.04 -0.01 0.01 -0.04 3.06 3.05 1yx3A12 TYR 57 HB3 -0.03 0.10 0.07 -0.04 2.98 3.07 1yx3A12 TYR 57 HD2 0.00 -0.02 -0.47 -0.04 7.15 6.63 1yx3A12 TYR 57 HE2 -0.00 -0.00 -0.15 -0.04 6.85 6.66 1yx3A12 GLU 58 H -0.00 0.60 -0.13 -0.55 8.60 8.52 1yx3A12 GLU 58 HA -0.14 0.02 0.41 -0.75 4.29 3.83 1yx3A12 GLU 58 HB2 -0.03 0.03 0.13 -0.04 2.09 2.17 1yx3A12 GLU 58 HB3 -0.10 0.02 0.12 -0.04 1.99 1.99 1yx3A12 GLU 58 HG2 -0.09 0.00 -0.09 -0.04 2.34 2.12 1yx3A12 GLU 58 HG3 -0.04 -0.04 0.07 -0.04 2.34 2.28 1yx3A12 GLU 59 H -0.28 0.53 -0.18 -0.55 8.60 8.13 1yx3A12 GLU 59 HA -0.29 0.09 0.59 -0.75 4.29 3.93 1yx3A12 GLU 59 HB2 -0.39 -0.03 0.09 -0.04 2.09 1.71 1yx3A12 GLU 59 HB3 -1.01 0.04 0.11 -0.04 1.99 1.09 1yx3A12 GLU 59 HG2 -0.80 -0.01 -0.13 -0.04 2.34 1.37 1yx3A12 GLU 59 HG3 -0.34 -0.02 0.06 -0.04 2.34 2.00 1yx3A12 TYR 60 H -0.38 0.50 0.06 -0.55 8.29 7.92 1yx3A12 TYR 60 HA -0.18 0.16 0.76 -0.75 4.56 4.54 1yx3A12 TYR 60 HB2 -0.38 0.09 0.12 -0.04 3.06 2.86 1yx3A12 TYR 60 HB3 -0.24 -0.07 0.11 -0.04 2.98 2.74 1yx3A12 TYR 60 HD2 -0.73 0.06 0.06 -0.04 7.15 6.50 1yx3A12 TYR 60 HE2 -0.33 -0.03 -0.03 -0.04 6.85 6.42 1yx3A12 GLN 61 H -0.26 0.25 -0.15 -0.55 8.47 7.77 1yx3A12 GLN 61 HA -0.75 0.25 0.35 -0.75 4.36 3.45 1yx3A12 GLN 61 HB2 -0.19 0.02 -0.28 -0.04 2.15 1.65 1yx3A12 GLN 61 HB3 -0.12 0.09 0.12 -0.04 2.02 2.07 1yx3A12 GLN 61 HG2 -0.12 -0.05 0.04 -0.04 2.40 2.22 1yx3A12 GLN 61 HG3 -0.19 -0.07 0.17 -0.04 2.39 2.27 1yx3A12 GLN 61 HE21 -0.15 -0.02 -0.01 -0.04 6.97 6.75 1yx3A12 GLN 61 HE22 -0.10 -0.06 0.01 -0.04 7.69 7.50 1yx3A12 ILE 62 H 0.02 0.15 -0.30 -0.55 8.25 7.57 1yx3A12 ILE 62 HA 0.16 0.16 0.91 -0.75 4.18 4.65 1yx3A12 ILE 62 HB 0.07 0.12 -0.15 -0.04 1.89 1.88 1yx3A12 ILE 62 HG12 0.18 -0.08 -0.52 -0.04 1.49 1.03 1yx3A12 ILE 62 HG13 0.11 0.00 -0.04 -0.04 1.21 1.24 1yx3A12 ILE 62 HG23 0.18 -0.01 -0.11 -0.04 0.93 0.94 1yx3A12 ILE 62 HD13 0.08 -0.01 -0.09 -0.04 0.88 0.82 1yx3A12 ALA 63 H 0.24 0.18 0.05 -0.55 8.40 8.32 1yx3A12 ALA 63 HA 0.19 0.23 0.83 -0.75 4.34 4.83 1yx3A12 ALA 63 HB3 -0.04 0.00 -0.00 -0.04 1.41 1.33 1yx3A12 PRO 64 HA 0.01 0.04 0.41 -0.51 4.44 4.39 1yx3A12 PRO 64 HB2 -0.13 -0.10 -0.09 -0.04 2.28 1.92 1yx3A12 PRO 64 HB3 -0.15 0.08 -0.04 -0.04 2.02 1.87 1yx3A12 PRO 64 HG2 -0.18 -0.04 0.05 -0.04 2.03 1.83 1yx3A12 PRO 64 HG3 -0.78 0.09 0.00 -0.04 2.03 1.31 1yx3A12 PRO 64 HD2 0.01 0.07 0.21 -0.04 3.68 3.93 1yx3A12 PRO 64 HD3 0.16 0.45 0.14 -0.04 3.65 4.36 1yx3A12 ALA 65 H -0.02 0.13 0.07 -0.55 8.40 8.04 1yx3A12 ALA 65 HA -0.04 0.27 0.58 -0.75 4.34 4.40 1yx3A12 ALA 65 HB3 -0.02 -0.01 -0.00 -0.04 1.41 1.34 1yx3A12 VAL 66 H -0.03 0.21 0.12 -0.55 8.24 7.99 1yx3A12 VAL 66 HA -0.06 0.06 0.31 -0.75 4.13 3.68 1yx3A12 VAL 66 HB 0.01 -0.01 0.17 -0.04 2.12 2.24 1yx3A12 VAL 66 HG13 -0.00 0.02 -0.06 -0.04 0.97 0.88 1yx3A12 VAL 66 HG23 -0.04 -0.01 0.11 -0.04 0.95 0.97 1yx3A12 ARG 67 H 0.00 0.11 -0.09 -0.55 8.46 7.93 1yx3A12 ARG 67 HA 0.02 0.06 0.30 -0.75 4.34 3.97 1yx3A12 ARG 67 HB2 0.01 -0.02 0.08 -0.04 1.90 1.92 1yx3A12 ARG 67 HB3 0.01 0.10 0.02 -0.04 1.80 1.89 1yx3A12 ARG 67 HG2 0.03 0.03 0.04 -0.04 1.67 1.73 1yx3A12 ARG 67 HG3 0.02 -0.11 0.07 -0.04 1.67 1.62 1yx3A12 ARG 67 HD2 0.01 0.06 0.03 -0.04 3.22 3.29 1yx3A12 ARG 67 HD3 0.02 0.05 0.02 -0.04 3.22 3.26 1yx3A12 VAL 68 H -0.01 0.03 -0.32 -0.55 8.24 7.39 1yx3A12 VAL 68 HA -0.00 0.12 0.33 -0.75 4.13 3.83 1yx3A12 VAL 68 HB -0.04 -0.05 0.06 -0.04 2.12 2.05 1yx3A12 VAL 68 HG13 -0.01 0.04 -0.07 -0.04 0.97 0.88 1yx3A12 VAL 68 HG23 0.00 0.00 0.02 -0.04 0.95 0.94 1yx3A12 LEU 69 H -0.05 0.66 -0.14 -0.55 8.37 8.29 1yx3A12 LEU 69 HA -0.09 0.09 0.36 -0.75 4.35 3.96 1yx3A12 LEU 69 HB2 -0.08 0.12 -0.06 -0.04 1.64 1.58 1yx3A12 LEU 69 HB3 -0.05 -0.01 0.00 -0.04 1.64 1.54 1yx3A12 LEU 69 HG -0.02 -0.07 -0.32 -0.04 1.64 1.19 1yx3A12 LEU 69 HD13 0.11 0.01 -0.03 -0.04 0.93 0.98 1yx3A12 LEU 69 HD23 -0.06 -0.00 -0.12 -0.04 0.89 0.68 1yx3A12 THR 70 H -0.02 0.64 -0.08 -0.55 8.28 8.27 1yx3A12 THR 70 HA -0.02 0.03 0.33 -0.75 4.39 3.97 1yx3A12 THR 70 HB 0.02 0.14 0.09 -0.04 4.32 4.52 1yx3A12 THR 70 HG23 0.05 -0.08 0.09 -0.04 1.22 1.23 1yx3A12 LYS 71 H -0.01 0.35 -0.49 -0.55 8.42 7.72 1yx3A12 LYS 71 HA 0.00 -0.01 0.52 -0.75 4.32 4.08 1yx3A12 LYS 71 HB2 0.01 0.11 0.17 -0.04 1.87 2.12 1yx3A12 LYS 71 HB3 0.01 0.16 0.14 -0.04 1.79 2.06 1yx3A12 LYS 71 HG2 0.02 0.01 -0.08 -0.04 1.46 1.37 1yx3A12 LYS 71 HG3 0.01 -0.05 0.06 -0.04 1.46 1.44 1yx3A12 LYS 71 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1yx3A12 LYS 71 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 1yx3A12 LYS 71 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1yx3A12 LYS 71 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1yx3A12 ALA 72 H 0.00 0.42 -0.16 -0.55 8.40 8.12 1yx3A12 ALA 72 HA 0.08 0.10 0.49 -0.75 4.34 4.25 1yx3A12 ALA 72 HB3 0.26 0.04 0.10 -0.04 1.41 1.76 1yx3A12 VAL 73 H -0.12 0.43 -0.15 -0.55 8.24 7.85 1yx3A12 VAL 73 HA -0.56 0.06 0.47 -0.75 4.13 3.34 1yx3A12 VAL 73 HB -0.08 0.02 0.15 -0.04 2.12 2.17 1yx3A12 VAL 73 HG13 -0.08 0.01 -0.04 -0.04 0.97 0.81 1yx3A12 VAL 73 HG23 -0.19 0.10 -0.01 -0.04 0.95 0.81 1yx3A12 GLY 74 H -0.06 0.29 -0.45 -0.55 8.43 7.66 1yx3A12 GLY 74 HA2 -0.05 0.32 0.09 -0.51 4.01 3.87 1yx3A12 GLY 74 HA3 -0.03 0.03 0.14 -0.51 4.01 3.65 1yx3A12 LYS 75 H -0.04 0.30 -0.74 -0.55 8.42 7.38 1yx3A12 LYS 75 HA 0.01 0.13 0.66 -0.75 4.32 4.36 1yx3A12 LYS 75 HB2 0.04 -0.02 0.03 -0.04 1.87 1.88 1yx3A12 LYS 75 HB3 0.08 0.11 0.05 -0.04 1.79 1.99 1yx3A12 LYS 75 HG2 0.06 0.01 0.00 -0.04 1.46 1.50 1yx3A12 LYS 75 HG3 0.04 -0.02 0.06 -0.04 1.46 1.49 1yx3A12 LYS 75 HD2 0.05 -0.02 -0.00 -0.04 1.69 1.68 1yx3A12 LYS 75 HD3 0.06 -0.02 -0.00 -0.04 1.68 1.68 1yx3A12 LYS 75 HE2 0.10 -0.02 -0.01 -0.04 2.99 3.02 1yx3A12 LYS 75 HE3 0.16 0.05 -0.02 -0.04 2.99 3.14 1yx3A12 LYS 76 H -0.07 0.17 -0.15 -0.55 8.42 7.82 1yx3A12 LYS 76 HA 0.04 0.19 0.82 -0.75 4.32 4.62 1yx3A12 LYS 76 HB2 0.11 0.01 0.04 -0.04 1.87 1.99 1yx3A12 LYS 76 HB3 -0.17 -0.07 0.19 -0.04 1.79 1.70 1yx3A12 LYS 76 HG2 0.12 0.02 0.01 -0.04 1.46 1.57 1yx3A12 LYS 76 HG3 0.24 -0.02 -0.01 -0.04 1.46 1.62 1yx3A12 LYS 76 HD2 0.02 -0.05 -0.13 -0.04 1.69 1.49 1yx3A12 LYS 76 HD3 0.03 0.06 -0.58 -0.04 1.68 1.15 1yx3A12 LYS 76 HE2 0.07 -0.02 -0.08 -0.04 2.99 2.92 1yx3A12 LYS 76 HE3 0.09 0.01 -0.05 -0.04 2.99 3.01 1yx3A12 LEU 77 H -0.11 0.42 0.23 -0.55 8.37 8.37 1yx3A12 LEU 77 HA -0.02 0.06 0.37 -0.75 4.35 4.00 1yx3A12 LEU 77 HB2 -0.06 -0.07 0.09 -0.04 1.64 1.56 1yx3A12 LEU 77 HB3 -0.07 0.09 -0.03 -0.04 1.64 1.59 1yx3A12 LEU 77 HG -0.10 -0.02 -0.12 -0.04 1.64 1.36 1yx3A12 LEU 77 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 1yx3A12 LEU 77 HD23 0.14 0.04 -0.01 -0.04 0.89 1.02 1yx3A12 GLY 78 H -0.06 0.14 -0.21 -0.55 8.43 7.75 1yx3A12 GLY 78 HA2 -0.04 0.14 0.12 -0.51 4.01 3.73 1yx3A12 GLY 78 HA3 -0.06 0.22 0.84 -0.51 4.01 4.50 1yx3A12 LYS 79 H -0.04 0.17 0.15 -0.55 8.42 8.15 1yx3A12 LYS 79 HA -0.03 0.07 0.64 -0.75 4.32 4.24 1yx3A12 LYS 79 HB2 -0.03 0.03 0.12 -0.04 1.87 1.95 1yx3A12 LYS 79 HB3 -0.02 -0.01 0.09 -0.04 1.79 1.82 1yx3A12 LYS 79 HG2 -0.01 -0.00 0.02 -0.04 1.46 1.43 1yx3A12 LYS 79 HG3 -0.02 0.07 0.07 -0.04 1.46 1.54 1yx3A12 LYS 79 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 1yx3A12 LYS 79 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 1yx3A12 LYS 79 HE2 -0.02 -0.03 0.04 -0.04 2.99 2.95 1yx3A12 LYS 79 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 1yx3A12 GLU 80 H -0.03 0.25 0.18 -0.55 8.60 8.46 1yx3A12 GLU 80 HA -0.02 0.07 0.47 -0.75 4.29 4.06 1yx3A12 GLU 80 HB2 -0.08 0.29 0.36 -0.04 2.09 2.62 1yx3A12 GLU 80 HB3 -0.06 -0.02 0.09 -0.04 1.99 1.96 1yx3A12 GLU 80 HG2 -0.02 -0.00 0.05 -0.04 2.34 2.32 1yx3A12 GLU 80 HG3 -0.03 -0.08 -0.26 -0.04 2.34 1.92 1yx3A12 LYS 81 H -0.16 0.56 -1.07 -0.55 8.42 7.19 1yx3A12 LYS 81 HA -0.69 0.06 0.63 -0.75 4.32 3.57 1yx3A12 LYS 81 HB2 -0.23 0.13 -0.38 -0.04 1.87 1.35 1yx3A12 LYS 81 HB3 -0.44 -0.07 -0.04 -0.04 1.79 1.19 1yx3A12 LYS 81 HG2 -1.00 -0.05 -0.06 -0.04 1.46 0.31 1yx3A12 LYS 81 HG3 -0.33 0.06 -0.09 -0.04 1.46 1.05 1yx3A12 LYS 81 HD2 -0.19 0.22 -0.03 -0.04 1.69 1.65 1yx3A12 LYS 81 HD3 -0.32 -0.08 -0.03 -0.04 1.68 1.21 1yx3A12 LYS 81 HE2 -0.25 -0.05 -0.03 -0.04 2.99 2.62 1yx3A12 LYS 81 HE3 -0.15 0.02 -0.01 -0.04 2.99 2.80 1yx3A12 GLY 82 H -0.05 -0.02 -0.44 -0.55 8.43 7.36 1yx3A12 GLY 82 HA2 0.04 0.09 0.50 -0.51 4.01 4.13 1yx3A12 GLY 82 HA3 -0.02 0.08 0.19 -0.51 4.01 3.75 1yx3A12 ASN 83 H 0.02 0.33 0.08 -0.55 8.53 8.41 1yx3A12 ASN 83 HA 0.04 -0.00 0.32 -0.75 4.76 4.36 1yx3A12 ASN 83 HB2 0.01 0.04 -0.05 -0.04 2.88 2.85 1yx3A12 ASN 83 HB3 0.02 0.15 0.22 -0.04 2.79 3.14 1yx3A12 ASN 83 HD21 0.01 0.00 0.05 -0.04 7.03 7.05 1yx3A12 ASN 83 HD22 0.01 0.02 0.00 -0.04 7.74 7.73 1yx3A12 SER 84 H 0.11 0.10 0.00 -0.55 8.46 8.12 1yx3A12 SER 84 HA 0.31 0.02 0.34 -0.75 4.49 4.40 1yx3A12 SER 84 HB2 0.07 -0.02 -0.19 -0.04 3.95 3.77 1yx3A12 SER 84 HB3 0.06 0.12 0.09 -0.04 3.93 4.16 1yx3A12 LYS 85 H 0.09 0.63 0.41 -0.55 8.42 9.00 1yx3A12 LYS 85 HA 0.10 0.04 0.17 -0.75 4.32 3.88 1yx3A12 LYS 85 HB2 0.09 0.12 0.21 -0.04 1.87 2.25 1yx3A12 LYS 85 HB3 0.09 0.03 0.02 -0.04 1.79 1.90 1yx3A12 LYS 85 HG2 0.04 0.01 0.17 -0.04 1.46 1.65 1yx3A12 LYS 85 HG3 0.03 0.03 0.09 -0.04 1.46 1.58 1yx3A12 LYS 85 HD2 0.03 0.02 0.02 -0.04 1.69 1.72 1yx3A12 LYS 85 HD3 0.02 -0.07 0.02 -0.04 1.68 1.61 1yx3A12 LYS 85 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1yx3A12 LYS 85 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 1yx3A12 TYR 86 H 0.20 0.30 -0.23 -0.55 8.29 8.01 1yx3A12 TYR 86 HA -0.00 0.08 0.18 -0.75 4.56 4.07 1yx3A12 TYR 86 HB2 -0.01 0.30 0.08 -0.04 3.06 3.39 1yx3A12 TYR 86 HB3 -0.02 0.11 -0.26 -0.04 2.98 2.77 1yx3A12 TYR 86 HD2 -0.04 0.08 -0.02 -0.04 7.15 7.13 1yx3A12 TYR 86 HE2 -0.06 -0.01 -0.03 -0.04 6.85 6.71 1yx3A12 LEU 87 H 0.14 0.10 -0.53 -0.55 8.37 7.54 1yx3A12 LEU 87 HA 0.03 0.08 0.38 -0.75 4.35 4.09 1yx3A12 LEU 87 HB2 0.05 0.04 0.02 -0.04 1.64 1.70 1yx3A12 LEU 87 HB3 -0.08 -0.04 -0.01 -0.04 1.64 1.47 1yx3A12 LEU 87 HG 0.01 -0.08 -0.00 -0.04 1.64 1.53 1yx3A12 LEU 87 HD13 0.10 0.01 -0.03 -0.04 0.93 0.96 1yx3A12 LEU 87 HD23 0.08 -0.02 -0.12 -0.04 0.89 0.79 1yx3A12 TYR 88 H 0.22 0.55 -0.11 -0.55 8.29 8.39 1yx3A12 TYR 88 HA 0.06 0.14 0.50 -0.75 4.56 4.50 1yx3A12 TYR 88 HB2 0.02 0.11 0.02 -0.04 3.06 3.18 1yx3A12 TYR 88 HB3 0.01 0.02 0.01 -0.04 2.98 2.98 1yx3A12 TYR 88 HD2 0.02 0.21 0.06 -0.04 7.15 7.40 1yx3A12 TYR 88 HE2 0.01 -0.04 0.02 -0.04 6.85 6.81 1yx3A12 SER 89 H 0.05 0.26 -0.42 -0.55 8.46 7.80 1yx3A12 SER 89 HA 0.00 0.11 0.55 -0.75 4.49 4.39 1yx3A12 SER 89 HB2 -0.14 0.03 0.04 -0.04 3.95 3.83 1yx3A12 SER 89 HB3 -0.06 -0.04 0.00 -0.04 3.93 3.78 1yx3A12 LEU 90 H -0.22 0.37 -0.18 -0.55 8.37 7.80 1yx3A12 LEU 90 HA -0.38 0.05 0.63 -0.75 4.35 3.89 1yx3A12 LEU 90 HB2 -0.47 0.02 0.17 -0.04 1.64 1.32 1yx3A12 LEU 90 HB3 -1.19 -0.09 -0.01 -0.04 1.64 0.30 1yx3A12 LEU 90 HG -0.87 0.29 0.04 -0.04 1.64 1.05 1yx3A12 LEU 90 HD13 -0.38 -0.04 -0.13 -0.04 0.93 0.34 1yx3A12 LEU 90 HD23 -0.88 -0.03 -0.04 -0.04 0.89 -0.11 1yx3A12 PHE 91 H -0.01 0.54 -0.07 -0.55 8.34 8.25 1yx3A12 PHE 91 HA 0.14 0.26 0.90 -0.75 4.62 5.16 1yx3A12 PHE 91 HB2 -0.05 -0.10 -0.03 -0.04 3.15 2.94 1yx3A12 PHE 91 HB3 0.04 0.01 -0.15 -0.04 3.06 2.91 1yx3A12 PHE 91 HD2 0.06 0.04 0.01 -0.04 7.28 7.35 1yx3A12 PHE 91 HE2 0.14 -0.01 -0.06 -0.04 7.38 7.40 1yx3A12 PHE 91 HZ 0.14 0.01 0.01 -0.04 7.32 7.43 1yx3A12 PRO 92 HA 0.07 0.20 0.47 -0.51 4.44 4.67 1yx3A12 PRO 92 HB2 -0.20 0.01 0.03 -0.04 2.28 2.07 1yx3A12 PRO 92 HB3 -0.02 0.07 0.09 -0.04 2.02 2.12 1yx3A12 PRO 92 HG2 0.07 0.04 0.02 -0.04 2.03 2.12 1yx3A12 PRO 92 HG3 0.05 0.06 0.04 -0.04 2.03 2.14 1yx3A12 PRO 92 HD2 0.27 0.08 0.20 -0.04 3.68 4.18 1yx3A12 PRO 92 HD3 0.08 0.31 -0.29 -0.04 3.65 3.71 1yx3A12 TYR 93 H 0.34 0.09 -0.43 -0.55 8.29 7.74 1yx3A12 TYR 93 HA 0.03 0.19 0.68 -0.75 4.56 4.71 1yx3A12 TYR 93 HB2 0.04 -0.03 -0.03 -0.04 3.06 3.00 1yx3A12 TYR 93 HB3 -0.00 0.01 0.12 -0.04 2.98 3.07 1yx3A12 TYR 93 HD2 0.04 -0.07 0.01 -0.04 7.15 7.09 1yx3A12 TYR 93 HE2 0.01 -0.01 0.03 -0.04 6.85 6.84 1yx3A12 GLY 94 H 0.12 0.32 -0.58 -0.55 8.43 7.74 1yx3A12 GLY 94 HA2 -0.03 0.05 0.32 -0.51 4.01 3.84 1yx3A12 GLY 94 HA3 -0.01 0.17 0.88 -0.51 4.01 4.55 1yx3A12 PRO 95 HA 0.03 0.18 0.37 -0.51 4.44 4.50 1yx3A12 PRO 95 HB2 -0.18 -0.02 0.06 -0.04 2.28 2.09 1yx3A12 PRO 95 HB3 -0.17 0.07 -0.01 -0.04 2.02 1.86 1yx3A12 PRO 95 HG2 -0.35 -0.13 0.12 -0.04 2.03 1.64 1yx3A12 PRO 95 HG3 -1.11 0.07 0.02 -0.04 2.03 0.97 1yx3A12 PRO 95 HD2 -0.31 0.10 0.20 -0.04 3.68 3.63 1yx3A12 PRO 95 HD3 -0.54 0.35 0.15 -0.04 3.65 3.57 1yx3A12 ALA 96 H -0.18 0.10 -0.01 -0.55 8.40 7.77 1yx3A12 ALA 96 HA -0.20 0.12 0.37 -0.75 4.34 3.88 1yx3A12 ALA 96 HB3 -0.10 0.02 0.01 -0.04 1.41 1.30 1yx3A12 LYS 97 H -0.14 -0.01 -0.35 -0.55 8.42 7.36 1yx3A12 LYS 97 HA -0.06 0.06 0.28 -0.75 4.32 3.84 1yx3A12 LYS 97 HB2 -0.04 -0.08 0.08 -0.04 1.87 1.79 1yx3A12 LYS 97 HB3 -0.08 0.12 0.07 -0.04 1.79 1.85 1yx3A12 LYS 97 HG2 -0.12 0.04 -0.27 -0.04 1.46 1.07 1yx3A12 LYS 97 HG3 0.02 -0.03 0.00 -0.04 1.46 1.40 1yx3A12 LYS 97 HD2 0.01 -0.09 0.05 -0.04 1.69 1.62 1yx3A12 LYS 97 HD3 0.01 0.32 0.08 -0.04 1.68 2.04 1yx3A12 LYS 97 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1yx3A12 LYS 97 HE3 0.03 0.00 0.02 -0.04 2.99 3.00 1yx3A12 GLN 98 H -0.29 0.62 -0.19 -0.55 8.47 8.06 1yx3A12 GLN 98 HA -0.64 0.11 0.35 -0.75 4.36 3.43 1yx3A12 GLN 98 HB2 -0.50 0.03 0.05 -0.04 2.15 1.68 1yx3A12 GLN 98 HB3 -0.16 -0.01 -0.04 -0.04 2.02 1.77 1yx3A12 GLN 98 HG2 -0.04 0.15 -0.19 -0.04 2.40 2.27 1yx3A12 GLN 98 HG3 0.22 -0.12 -0.12 -0.04 2.39 2.33 1yx3A12 GLN 98 HE21 0.02 -0.03 -0.07 -0.04 6.97 6.84 1yx3A12 GLN 98 HE22 -0.24 0.08 -0.06 -0.04 7.69 7.44 1yx3A12 ALA 99 H -0.75 0.44 -0.11 -0.55 8.40 7.43 1yx3A12 ALA 99 HA -0.26 0.01 0.27 -0.75 4.34 3.61 1yx3A12 ALA 99 HB3 -0.44 0.00 0.04 -0.04 1.41 0.98 1yx3A12 CYS 100 H -0.23 0.64 -0.13 -0.55 8.50 8.23 1yx3A12 CYS 100 HA -0.09 0.01 0.43 -0.75 4.58 4.17 1yx3A12 CYS 100 HB2 -0.07 -0.06 0.02 -0.04 2.97 2.81 1yx3A12 CYS 100 HB3 -0.10 -0.04 0.07 -0.04 2.97 2.87 1yx3A12 ARG 101 H -0.25 0.35 -0.34 -0.55 8.46 7.67 1yx3A12 ARG 101 HA -0.08 0.05 0.37 -0.75 4.34 3.93 1yx3A12 ARG 101 HB2 -0.55 0.16 0.17 -0.04 1.90 1.63 1yx3A12 ARG 101 HB3 -0.84 0.06 0.20 -0.04 1.80 1.19 1yx3A12 ARG 101 HG2 -0.47 -0.06 -0.15 -0.04 1.67 0.95 1yx3A12 ARG 101 HG3 -1.16 -0.03 -0.01 -0.04 1.67 0.42 1yx3A12 ARG 101 HD2 -0.62 -0.03 -0.05 -0.04 3.22 2.47 1yx3A12 ARG 101 HD3 -0.60 -0.07 -0.05 -0.04 3.22 2.47 1yx3A12 PHE 102 H -0.45 0.63 -0.08 -0.55 8.34 7.88 1yx3A12 PHE 102 HA 0.03 0.05 0.37 -0.75 4.62 4.32 1yx3A12 PHE 102 HB2 -0.02 0.06 0.05 -0.04 3.15 3.20 1yx3A12 PHE 102 HB3 0.02 -0.12 0.05 -0.04 3.06 2.97 1yx3A12 PHE 102 HD2 -0.06 -0.05 -0.11 -0.04 7.28 7.02 1yx3A12 PHE 102 HE2 -0.02 -0.01 -0.22 -0.04 7.38 7.09 1yx3A12 PHE 102 HZ -0.14 0.02 -0.07 -0.04 7.32 7.08 1yx3A12 ALA 103 H 0.05 0.32 -0.42 -0.55 8.40 7.81 1yx3A12 ALA 103 HA -0.22 0.04 0.53 -0.75 4.34 3.94 1yx3A12 ALA 103 HB3 -0.16 -0.01 0.10 -0.04 1.41 1.30 1yx3A12 GLY 104 H 0.08 0.34 -0.52 -0.55 8.43 7.79 1yx3A12 GLY 104 HA2 0.14 -0.08 0.30 -0.51 4.01 3.86 1yx3A12 GLY 104 HA3 0.12 0.06 0.59 -0.51 4.01 4.27 1yx3A12 LEU 105 H -0.05 0.31 -0.16 -0.55 8.37 7.92 1yx3A12 LEU 105 HA -0.21 0.11 0.30 -0.75 4.35 3.79 1yx3A12 LEU 105 HB2 -0.11 -0.09 0.07 -0.04 1.64 1.47 1yx3A12 LEU 105 HB3 -0.23 -0.02 -0.13 -0.04 1.64 1.22 1yx3A12 LEU 105 HG -0.17 0.02 -0.09 -0.04 1.64 1.35 1yx3A12 LEU 105 HD13 -0.12 -0.02 -0.05 -0.04 0.93 0.69 1yx3A12 LEU 105 HD23 -0.56 0.01 -0.13 -0.04 0.89 0.17 1yx3A12 PRO 106 HA -0.25 0.04 0.21 -0.51 4.44 3.93 1yx3A12 PRO 106 HB2 -0.12 -0.01 0.21 -0.04 2.28 2.32 1yx3A12 PRO 106 HB3 -0.07 0.06 0.09 -0.04 2.02 2.06 1yx3A12 PRO 106 HG2 -0.12 0.05 -0.01 -0.04 2.03 1.91 1yx3A12 PRO 106 HG3 -0.07 0.01 0.06 -0.04 2.03 2.00 1yx3A12 PRO 106 HD2 -0.25 0.01 0.05 -0.04 3.68 3.45 1yx3A12 PRO 106 HD3 -0.12 0.26 0.21 -0.04 3.65 3.96 1yx3A12 LYS 107 H -0.27 0.59 -0.49 -0.55 8.42 7.69 1yx3A12 LYS 107 HA -0.21 -0.01 0.27 -0.75 4.32 3.62 1yx3A12 LYS 107 HB2 -0.26 0.27 0.21 -0.04 1.87 2.05 1yx3A12 LYS 107 HB3 -0.18 0.03 -0.01 -0.04 1.79 1.58 1yx3A12 LYS 107 HG2 -0.38 -0.02 -0.05 -0.04 1.46 0.97 1yx3A12 LYS 107 HG3 -1.14 -0.05 -0.30 -0.04 1.46 -0.07 1yx3A12 LYS 107 HD2 -0.17 -0.01 -0.06 -0.04 1.69 1.42 1yx3A12 LYS 107 HD3 -0.27 -0.03 -0.08 -0.04 1.68 1.27 1yx3A12 LYS 107 HE2 -0.37 -0.06 -0.14 -0.04 2.99 2.37 1yx3A12 LYS 107 HE3 -0.23 0.15 -0.07 -0.04 2.99 2.80 1yx3A12 PRO 108 HA -0.05 0.11 0.45 -0.51 4.44 4.44 1yx3A12 PRO 108 HB2 -0.04 -0.17 -0.21 -0.04 2.28 1.83 1yx3A12 PRO 108 HB3 -0.03 0.23 -0.27 -0.04 2.02 1.91 1yx3A12 PRO 108 HG2 -0.06 -0.09 -0.09 -0.04 2.03 1.75 1yx3A12 PRO 108 HG3 -0.07 0.09 -0.13 -0.04 2.03 1.88 1yx3A12 PRO 108 HD2 -0.07 0.06 0.07 -0.04 3.68 3.70 1yx3A12 PRO 108 HD3 -0.09 0.13 0.05 -0.04 3.65 3.71 1yx3A12 THR 109 H -0.01 0.17 0.16 -0.55 8.28 8.05 1yx3A12 THR 109 HA -0.03 0.15 0.37 -0.75 4.39 4.13 1yx3A12 THR 109 HB -0.00 0.01 0.04 -0.04 4.32 4.33 1yx3A12 THR 109 HG23 -0.00 0.02 0.06 -0.04 1.22 1.25 1yx3A12 GLY 110 H -0.01 0.06 -0.09 -0.55 8.43 7.84 1yx3A12 GLY 110 HA2 -0.01 -0.06 0.21 -0.51 4.01 3.63 1yx3A12 GLY 110 HA3 -0.01 0.30 0.90 -0.51 4.01 4.69 1yx3A12 CYS 111 H -0.00 0.17 0.10 -0.55 8.50 8.23 1yx3A12 CYS 111 HA 0.00 0.29 0.87 -0.75 4.58 4.99 1yx3A12 CYS 111 HB2 0.00 0.09 0.19 -0.04 2.97 3.22 1yx3A12 CYS 111 HB3 -0.00 -0.13 0.01 -0.04 2.97 2.80 1yx3A12 VAL 112 H 0.00 0.20 -0.26 -0.55 8.24 7.63 1yx3A12 VAL 112 HA 0.00 0.28 0.74 -0.75 4.13 4.40 1yx3A12 VAL 112 HB 0.00 0.00 -0.11 -0.04 2.12 1.97 1yx3A12 VAL 112 HG13 0.00 -0.02 0.03 -0.04 0.97 0.94 1yx3A12 VAL 112 HG23 0.00 0.03 0.03 -0.04 0.95 0.97