============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 11 1.000 16.292 -9.590 4.276 -99.200 -91.000 PHE 13 1.000 9.499 -11.427 11.186 -99.200 -91.000 PHE 28 1.000 -8.886 -12.630 24.688 -99.200 -91.000 TYR 29 0.840 -1.454 -11.935 24.530 -99.200 -91.000 PHE 35 1.000 -3.908 -0.979 17.251 -99.200 -91.000 TYR 52 0.840 15.870 17.122 19.893 -99.200 -91.000 HIS 68 0.900 2.113 15.831 9.434 -99.200 -91.000 PHE 109 1.000 5.996 -8.508 26.125 -99.200 -91.000 PHE 125 1.000 9.604 -6.669 29.209 -99.200 -91.000 PHE 129 1.000 6.478 -3.647 13.379 -99.200 -91.000 TYR 130 0.840 8.344 -7.526 16.189 -99.200 -91.000 TYR 133 0.840 2.508 -8.867 12.637 -99.200 -91.000 HIS 145 0.900 17.585 8.098 6.679 -99.200 -91.000 TYR 151 0.840 14.850 0.284 0.014 -99.200 -91.000 TRP 153 1.040 9.627 -5.405 7.537 -99.200 -91.000 TRP6 153 1.020 7.644 -6.088 8.643 -99.200 -91.000 PHE 161 1.000 12.150 -8.970 7.558 -99.200 -91.000 HIS 180 0.900 -2.737 -4.923 4.601 -99.200 -91.000 TYR 188 0.840 -8.779 -1.708 18.108 -99.200 -91.000 HIS 201 0.900 -3.885 3.233 26.212 -99.200 -91.000 PHE 204 1.000 -0.161 13.968 29.187 -99.200 -91.000 TYR 207 0.840 7.253 15.459 17.279 -99.200 -91.000 PHE 212 1.000 -5.852 13.652 7.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yc3A1 GLN 10 HA 0.00 -0.06 0.13 -0.75 4.36 3.68 1yc3A1 GLN 10 HB2 0.00 -0.05 -0.02 -0.04 2.15 2.04 1yc3A1 GLN 10 HB3 0.00 -0.03 0.03 -0.04 2.02 1.98 1yc3A1 GLN 10 HG2 0.00 -0.01 0.02 -0.04 2.40 2.37 1yc3A1 GLN 10 HG3 0.00 0.02 -0.08 -0.04 2.39 2.29 1yc3A1 GLN 10 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1yc3A1 GLN 10 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 1yc3A1 PRO 11 HA -0.00 -0.03 0.48 -0.51 4.44 4.38 1yc3A1 PRO 11 HB2 -0.00 0.04 -0.02 -0.04 2.28 2.26 1yc3A1 PRO 11 HB3 -0.00 -0.03 0.09 -0.04 2.02 2.04 1yc3A1 PRO 11 HG2 -0.00 -0.00 0.06 -0.04 2.03 2.04 1yc3A1 PRO 11 HG3 -0.00 -0.02 0.05 -0.04 2.03 2.02 1yc3A1 PRO 11 HD2 0.00 0.06 0.13 -0.04 3.68 3.83 1yc3A1 PRO 11 HD3 0.00 0.12 0.15 -0.04 3.65 3.88 1yc3A1 MET 12 H -0.00 0.02 0.18 -0.55 8.47 8.13 1yc3A1 MET 12 HA 0.00 0.05 0.47 -0.75 4.52 4.29 1yc3A1 MET 12 HB2 -0.00 -0.01 0.14 -0.04 2.15 2.24 1yc3A1 MET 12 HB3 -0.00 -0.06 0.11 -0.04 2.03 2.03 1yc3A1 MET 12 HG2 -0.00 0.12 -0.27 -0.04 2.63 2.43 1yc3A1 MET 12 HG3 -0.00 -0.04 0.08 -0.04 2.56 2.56 1yc3A1 MET 12 HE3 -0.00 -0.02 -0.03 -0.04 2.10 2.02 1yc3A1 GLU 13 H 0.00 0.07 0.17 -0.55 8.60 8.30 1yc3A1 GLU 13 HA 0.00 0.13 0.63 -0.75 4.29 4.30 1yc3A1 GLU 13 HB2 0.00 -0.05 0.02 -0.04 2.09 2.02 1yc3A1 GLU 13 HB3 0.00 0.01 0.02 -0.04 1.99 1.98 1yc3A1 GLU 13 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 1yc3A1 GLU 13 HG3 0.00 -0.02 -0.00 -0.04 2.34 2.28 1yc3A1 GLU 14 H 0.00 0.23 0.18 -0.55 8.60 8.46 1yc3A1 GLU 14 HA -0.00 0.16 0.85 -0.75 4.29 4.54 1yc3A1 GLU 14 HB2 -0.00 0.04 -0.07 -0.04 2.09 2.01 1yc3A1 GLU 14 HB3 0.00 -0.03 0.00 -0.04 1.99 1.93 1yc3A1 GLU 14 HG2 -0.00 -0.01 -0.07 -0.04 2.34 2.22 1yc3A1 GLU 14 HG3 -0.00 0.04 0.01 -0.04 2.34 2.34 1yc3A1 GLU 15 H 0.00 0.29 0.14 -0.55 8.60 8.48 1yc3A1 GLU 15 HA 0.01 0.14 0.91 -0.75 4.29 4.60 1yc3A1 GLU 15 HB2 0.01 -0.03 -0.05 -0.04 2.09 1.98 1yc3A1 GLU 15 HB3 0.01 0.05 -0.11 -0.04 1.99 1.90 1yc3A1 GLU 15 HG2 0.01 0.04 -0.20 -0.04 2.34 2.14 1yc3A1 GLU 15 HG3 0.01 -0.02 -0.07 -0.04 2.34 2.22 1yc3A1 GLU 16 H 0.02 0.14 0.17 -0.55 8.60 8.38 1yc3A1 GLU 16 HA 0.00 0.14 0.78 -0.75 4.29 4.47 1yc3A1 GLU 16 HB2 0.01 0.02 0.06 -0.04 2.09 2.15 1yc3A1 GLU 16 HB3 0.03 -0.04 0.16 -0.04 1.99 2.10 1yc3A1 GLU 16 HG2 0.04 -0.00 -0.38 -0.04 2.34 1.96 1yc3A1 GLU 16 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 1yc3A1 VAL 17 H -0.01 0.23 0.25 -0.55 8.24 8.16 1yc3A1 VAL 17 HA 0.04 0.25 1.02 -0.75 4.13 4.68 1yc3A1 VAL 17 HB -0.03 -0.03 0.04 -0.04 2.12 2.06 1yc3A1 VAL 17 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.77 1yc3A1 VAL 17 HG23 0.01 0.02 -0.27 -0.04 0.95 0.66 1yc3A1 GLU 18 H 0.04 0.69 0.37 -0.55 8.60 9.16 1yc3A1 GLU 18 HA -0.17 0.17 1.01 -0.75 4.29 4.55 1yc3A1 GLU 18 HB2 0.22 -0.03 0.17 -0.04 2.09 2.42 1yc3A1 GLU 18 HB3 -0.30 0.02 -0.00 -0.04 1.99 1.68 1yc3A1 GLU 18 HG2 -0.05 0.06 -0.03 -0.04 2.34 2.29 1yc3A1 GLU 18 HG3 0.06 -0.04 -0.28 -0.04 2.34 2.04 1yc3A1 THR 19 H -0.33 0.19 0.15 -0.55 8.28 7.74 1yc3A1 THR 19 HA -0.26 0.26 1.07 -0.75 4.39 4.70 1yc3A1 THR 19 HB -0.25 -0.03 0.14 -0.04 4.32 4.14 1yc3A1 THR 19 HG23 -0.20 0.01 -0.13 -0.04 1.22 0.86 1yc3A1 PHE 20 H -0.56 0.83 0.40 -0.55 8.34 8.46 1yc3A1 PHE 20 HA -0.35 0.15 0.95 -0.75 4.62 4.61 1yc3A1 PHE 20 HB2 -2.16 -0.02 -0.02 -0.04 3.15 0.91 1yc3A1 PHE 20 HB3 -0.58 0.08 -0.03 -0.04 3.06 2.49 1yc3A1 PHE 20 HD2 -0.32 0.06 -0.11 -0.04 7.28 6.87 1yc3A1 PHE 20 HE2 -0.04 -0.01 -0.08 -0.04 7.38 7.21 1yc3A1 PHE 20 HZ -0.03 -0.03 -0.08 -0.04 7.32 7.14 1yc3A1 ALA 21 H -0.12 0.11 0.16 -0.55 8.40 8.01 1yc3A1 ALA 21 HA -0.12 0.21 0.89 -0.75 4.34 4.56 1yc3A1 ALA 21 HB3 -0.02 -0.00 0.12 -0.04 1.41 1.47 1yc3A1 PHE 22 H 0.16 0.44 0.11 -0.55 8.34 8.50 1yc3A1 PHE 22 HA 0.33 0.09 0.33 -0.75 4.62 4.61 1yc3A1 PHE 22 HB2 0.10 -0.05 -0.03 -0.04 3.15 3.14 1yc3A1 PHE 22 HB3 0.12 -0.03 -0.03 -0.04 3.06 3.08 1yc3A1 PHE 22 HD2 0.24 -0.08 -0.20 -0.04 7.28 7.19 1yc3A1 PHE 22 HE2 0.38 0.10 -0.14 -0.04 7.38 7.68 1yc3A1 PHE 22 HZ 0.41 -0.01 -0.13 -0.04 7.32 7.56 1yc3A1 GLN 23 H 0.33 0.74 0.28 -0.55 8.47 9.28 1yc3A1 GLN 23 HA 0.12 0.10 0.48 -0.75 4.36 4.31 1yc3A1 GLN 23 HB2 0.15 0.21 -0.20 -0.04 2.15 2.27 1yc3A1 GLN 23 HB3 0.12 -0.19 -0.03 -0.04 2.02 1.88 1yc3A1 GLN 23 HG2 0.08 0.08 0.07 -0.04 2.40 2.58 1yc3A1 GLN 23 HG3 0.08 -0.02 -0.16 -0.04 2.39 2.25 1yc3A1 GLN 23 HE21 0.04 -0.02 0.04 -0.04 6.97 6.99 1yc3A1 GLN 23 HE22 0.05 0.14 0.05 -0.04 7.69 7.89 1yc3A1 ALA 24 H 0.07 0.18 0.16 -0.55 8.40 8.26 1yc3A1 ALA 24 HA 0.06 0.13 0.28 -0.75 4.34 4.05 1yc3A1 ALA 24 HB3 0.03 0.02 0.09 -0.04 1.41 1.52 1yc3A1 GLU 25 H 0.03 0.10 -0.11 -0.55 8.60 8.07 1yc3A1 GLU 25 HA -0.01 0.14 0.55 -0.75 4.29 4.23 1yc3A1 GLU 25 HB2 0.02 -0.02 0.06 -0.04 2.09 2.11 1yc3A1 GLU 25 HB3 0.00 -0.02 -0.06 -0.04 1.99 1.88 1yc3A1 GLU 25 HG2 0.02 -0.00 0.00 -0.04 2.34 2.31 1yc3A1 GLU 25 HG3 0.01 0.07 -0.00 -0.04 2.34 2.37 1yc3A1 ILE 26 H 0.01 0.12 -0.24 -0.55 8.25 7.58 1yc3A1 ILE 26 HA -0.23 0.02 0.47 -0.75 4.18 3.68 1yc3A1 ILE 26 HB 0.06 0.14 0.11 -0.04 1.89 2.17 1yc3A1 ILE 26 HG12 -0.08 -0.04 0.03 -0.04 1.49 1.36 1yc3A1 ILE 26 HG13 0.03 -0.15 0.02 -0.04 1.21 1.06 1yc3A1 ILE 26 HG23 -0.45 0.00 -0.10 -0.04 0.93 0.34 1yc3A1 ILE 26 HD13 0.15 0.07 -0.02 -0.04 0.88 1.04 1yc3A1 ALA 27 H 0.00 0.67 -0.24 -0.55 8.40 8.29 1yc3A1 ALA 27 HA -0.19 -0.03 0.38 -0.75 4.34 3.75 1yc3A1 ALA 27 HB3 0.07 0.05 0.00 -0.04 1.41 1.49 1yc3A1 GLN 28 H -0.04 0.46 -0.16 -0.55 8.47 8.19 1yc3A1 GLN 28 HA -0.03 0.03 0.39 -0.75 4.36 4.00 1yc3A1 GLN 28 HB2 -0.03 0.06 0.19 -0.04 2.15 2.33 1yc3A1 GLN 28 HB3 -0.03 -0.02 -0.02 -0.04 2.02 1.91 1yc3A1 GLN 28 HG2 -0.01 -0.01 0.03 -0.04 2.40 2.37 1yc3A1 GLN 28 HG3 -0.01 0.21 0.09 -0.04 2.39 2.64 1yc3A1 GLN 28 HE21 0.00 -0.02 -0.07 -0.04 6.97 6.84 1yc3A1 GLN 28 HE22 0.01 0.01 -0.13 -0.04 7.69 7.54 1yc3A1 LEU 29 H -0.10 0.68 -0.11 -0.55 8.37 8.30 1yc3A1 LEU 29 HA -0.05 0.00 0.40 -0.75 4.35 3.95 1yc3A1 LEU 29 HB2 -0.06 -0.06 0.10 -0.04 1.64 1.57 1yc3A1 LEU 29 HB3 -0.22 0.12 0.20 -0.04 1.64 1.70 1yc3A1 LEU 29 HG -0.07 0.04 -0.32 -0.04 1.64 1.24 1yc3A1 LEU 29 HD13 0.12 -0.01 -0.02 -0.04 0.93 0.97 1yc3A1 LEU 29 HD23 -0.09 -0.02 -0.04 -0.04 0.89 0.70 1yc3A1 MET 30 H -0.22 0.54 -0.25 -0.55 8.47 7.99 1yc3A1 MET 30 HA -0.13 0.03 0.40 -0.75 4.52 4.06 1yc3A1 MET 30 HB2 -0.30 0.07 0.19 -0.04 2.15 2.07 1yc3A1 MET 30 HB3 -0.33 -0.05 0.03 -0.04 2.03 1.64 1yc3A1 MET 30 HG2 -0.28 -0.01 0.00 -0.04 2.63 2.29 1yc3A1 MET 30 HG3 -0.56 0.15 0.02 -0.04 2.56 2.13 1yc3A1 MET 30 HE3 -0.61 -0.01 -0.05 -0.04 2.10 1.39 1yc3A1 SER 31 H -0.08 0.57 -0.04 -0.55 8.46 8.36 1yc3A1 SER 31 HA -0.03 -0.00 0.44 -0.75 4.49 4.15 1yc3A1 SER 31 HB2 -0.02 0.07 0.12 -0.04 3.95 4.08 1yc3A1 SER 31 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.90 1yc3A1 LEU 32 H -0.02 0.58 -0.19 -0.55 8.37 8.19 1yc3A1 LEU 32 HA 0.03 0.00 0.31 -0.75 4.35 3.94 1yc3A1 LEU 32 HB2 -0.02 0.12 0.16 -0.04 1.64 1.86 1yc3A1 LEU 32 HB3 0.02 0.01 -0.06 -0.04 1.64 1.57 1yc3A1 LEU 32 HG -0.02 -0.04 -0.02 -0.04 1.64 1.52 1yc3A1 LEU 32 HD13 -0.07 -0.02 -0.05 -0.04 0.93 0.75 1yc3A1 LEU 32 HD23 0.04 0.00 -0.03 -0.04 0.89 0.85 1yc3A1 ILE 33 H 0.03 0.56 -0.12 -0.55 8.25 8.17 1yc3A1 ILE 33 HA 0.19 -0.03 0.34 -0.75 4.18 3.93 1yc3A1 ILE 33 HB 0.05 0.07 0.10 -0.04 1.89 2.07 1yc3A1 ILE 33 HG12 -0.04 -0.10 -0.07 -0.04 1.49 1.24 1yc3A1 ILE 33 HG13 0.02 0.03 -0.01 -0.04 1.21 1.21 1yc3A1 ILE 33 HG23 0.08 0.03 -0.29 -0.04 0.93 0.71 1yc3A1 ILE 33 HD13 0.09 -0.02 -0.22 -0.04 0.88 0.68 1yc3A1 ILE 34 H 0.05 0.44 -0.18 -0.55 8.25 8.01 1yc3A1 ILE 34 HA 0.10 0.17 0.53 -0.75 4.18 4.23 1yc3A1 ILE 34 HB 0.02 -0.01 0.20 -0.04 1.89 2.06 1yc3A1 ILE 34 HG12 0.14 0.14 0.06 -0.04 1.49 1.79 1yc3A1 ILE 34 HG13 0.05 -0.00 0.06 -0.04 1.21 1.27 1yc3A1 ILE 34 HG23 0.05 -0.02 -0.08 -0.04 0.93 0.84 1yc3A1 ILE 34 HD13 -0.08 -0.05 -0.02 -0.04 0.88 0.69 1yc3A1 ASN 35 H 0.05 0.67 0.05 -0.55 8.53 8.75 1yc3A1 ASN 35 HA 0.04 0.12 0.70 -0.75 4.76 4.87 1yc3A1 ASN 35 HB2 0.02 0.08 0.09 -0.04 2.88 3.02 1yc3A1 ASN 35 HB3 0.02 -0.08 0.17 -0.04 2.79 2.85 1yc3A1 ASN 35 HD21 0.01 -0.09 0.05 -0.04 7.03 6.96 1yc3A1 ASN 35 HD22 0.01 0.07 0.11 -0.04 7.74 7.88 1yc3A1 THR 36 H 0.07 0.39 -0.38 -0.55 8.28 7.81 1yc3A1 THR 36 HA -0.07 0.07 0.86 -0.75 4.39 4.50 1yc3A1 THR 36 HB -0.14 0.04 -0.02 -0.04 4.32 4.16 1yc3A1 THR 36 HG23 -0.34 -0.00 -0.04 -0.04 1.22 0.80 1yc3A1 PHE 37 H -0.06 0.10 0.14 -0.55 8.34 7.97 1yc3A1 PHE 37 HA -0.11 0.20 0.74 -0.75 4.62 4.68 1yc3A1 PHE 37 HB2 -0.07 0.03 0.05 -0.04 3.15 3.13 1yc3A1 PHE 37 HB3 -0.13 -0.03 0.14 -0.04 3.06 3.01 1yc3A1 PHE 37 HD2 -0.05 0.02 -0.11 -0.04 7.28 7.10 1yc3A1 PHE 37 HE2 0.02 -0.03 -0.07 -0.04 7.38 7.25 1yc3A1 PHE 37 HZ 0.03 -0.03 -0.06 -0.04 7.32 7.22 1yc3A1 TYR 38 H -0.57 0.33 0.23 -0.55 8.29 7.73 1yc3A1 TYR 38 HA -0.26 0.16 0.90 -0.75 4.56 4.61 1yc3A1 TYR 38 HB2 -0.18 0.06 0.06 -0.04 3.06 2.96 1yc3A1 TYR 38 HB3 -0.13 -0.23 -0.04 -0.04 2.98 2.54 1yc3A1 TYR 38 HD2 -0.06 0.03 0.01 -0.04 7.15 7.08 1yc3A1 TYR 38 HE2 -0.04 0.15 -0.05 -0.04 6.85 6.86 1yc3A1 SER 39 H -0.09 0.18 0.14 -0.55 8.46 8.13 1yc3A1 SER 39 HA -0.32 0.25 0.64 -0.75 4.49 4.31 1yc3A1 SER 39 HB2 0.12 0.02 0.10 -0.04 3.95 4.15 1yc3A1 SER 39 HB3 0.20 0.06 0.08 -0.04 3.93 4.24 1yc3A1 ASN 40 H 0.02 0.07 -0.12 -0.55 8.53 7.96 1yc3A1 ASN 40 HA 0.06 0.24 0.76 -0.75 4.76 5.07 1yc3A1 ASN 40 HB2 0.06 0.07 0.00 -0.04 2.88 2.97 1yc3A1 ASN 40 HB3 0.04 -0.10 0.14 -0.04 2.79 2.83 1yc3A1 ASN 40 HD21 0.08 0.07 0.02 -0.04 7.03 7.16 1yc3A1 ASN 40 HD22 0.05 -0.11 0.05 -0.04 7.74 7.68 1yc3A1 LYS 41 H 0.04 0.41 -0.42 -0.55 8.42 7.89 1yc3A1 LYS 41 HA 0.02 0.05 0.24 -0.75 4.32 3.87 1yc3A1 LYS 41 HB2 0.12 0.00 0.05 -0.04 1.87 2.00 1yc3A1 LYS 41 HB3 0.01 0.02 -0.05 -0.04 1.79 1.73 1yc3A1 LYS 41 HG2 0.01 -0.05 0.03 -0.04 1.46 1.41 1yc3A1 LYS 41 HG3 -0.05 0.15 0.02 -0.04 1.46 1.55 1yc3A1 LYS 41 HD2 0.05 -0.09 0.06 -0.04 1.69 1.68 1yc3A1 LYS 41 HD3 0.01 0.25 0.04 -0.04 1.68 1.95 1yc3A1 LYS 41 HE2 0.03 0.14 0.16 -0.04 2.99 3.28 1yc3A1 LYS 41 HE3 -0.01 -0.07 0.19 -0.04 2.99 3.05 1yc3A1 GLU 42 H 0.12 0.13 -0.38 -0.55 8.60 7.93 1yc3A1 GLU 42 HA -0.09 0.06 0.22 -0.75 4.29 3.74 1yc3A1 GLU 42 HB2 0.10 0.00 0.06 -0.04 2.09 2.22 1yc3A1 GLU 42 HB3 0.28 0.03 0.06 -0.04 1.99 2.32 1yc3A1 GLU 42 HG2 0.07 -0.03 -0.09 -0.04 2.34 2.25 1yc3A1 GLU 42 HG3 -0.06 0.01 -0.25 -0.04 2.34 2.00 1yc3A1 ILE 43 H -0.11 0.40 -0.46 -0.55 8.25 7.53 1yc3A1 ILE 43 HA -0.49 0.03 0.37 -0.75 4.18 3.34 1yc3A1 ILE 43 HB -0.20 -0.02 0.10 -0.04 1.89 1.72 1yc3A1 ILE 43 HG12 -0.06 -0.14 -0.15 -0.04 1.49 1.10 1yc3A1 ILE 43 HG13 -0.07 0.26 -0.04 -0.04 1.21 1.32 1yc3A1 ILE 43 HG23 -0.27 0.01 0.02 -0.04 0.93 0.65 1yc3A1 ILE 43 HD13 -0.07 0.02 -0.41 -0.04 0.88 0.39 1yc3A1 PHE 44 H -0.01 0.57 -0.38 -0.55 8.34 7.97 1yc3A1 PHE 44 HA -0.16 0.03 0.36 -0.75 4.62 4.09 1yc3A1 PHE 44 HB2 -0.21 -0.04 -0.25 -0.04 3.15 2.61 1yc3A1 PHE 44 HB3 -0.21 0.20 0.03 -0.04 3.06 3.03 1yc3A1 PHE 44 HD2 -0.31 0.15 -0.21 -0.04 7.28 6.87 1yc3A1 PHE 44 HE2 -0.96 -0.01 -0.08 -0.04 7.38 6.28 1yc3A1 PHE 44 HZ -0.25 0.03 -0.03 -0.04 7.32 7.03 1yc3A1 LEU 45 H -1.72 0.38 -0.15 -0.55 8.37 6.33 1yc3A1 LEU 45 HA -0.48 0.05 0.31 -0.75 4.35 3.48 1yc3A1 LEU 45 HB2 -1.36 0.07 0.10 -0.04 1.64 0.41 1yc3A1 LEU 45 HB3 -0.47 0.04 -0.07 -0.04 1.64 1.09 1yc3A1 LEU 45 HG -0.29 0.03 -0.02 -0.04 1.64 1.32 1yc3A1 LEU 45 HD13 -0.12 0.00 -0.08 -0.04 0.93 0.69 1yc3A1 LEU 45 HD23 -0.11 -0.01 -0.02 -0.04 0.89 0.70 1yc3A1 ARG 46 H -0.39 0.18 -0.26 -0.55 8.46 7.43 1yc3A1 ARG 46 HA -0.11 0.06 0.30 -0.75 4.34 3.83 1yc3A1 ARG 46 HB2 -0.19 0.00 0.03 -0.04 1.90 1.71 1yc3A1 ARG 46 HB3 -0.25 0.10 0.11 -0.04 1.80 1.72 1yc3A1 ARG 46 HG2 -0.05 -0.07 -0.26 -0.04 1.67 1.25 1yc3A1 ARG 46 HG3 -0.00 0.15 -0.02 -0.04 1.67 1.76 1yc3A1 ARG 46 HD2 0.03 0.03 0.01 -0.04 3.22 3.24 1yc3A1 ARG 46 HD3 0.01 -0.00 0.03 -0.04 3.22 3.22 1yc3A1 GLU 47 H -0.17 0.45 -0.41 -0.55 8.60 7.92 1yc3A1 GLU 47 HA -0.06 0.01 0.28 -0.75 4.29 3.77 1yc3A1 GLU 47 HB2 -0.07 0.20 0.07 -0.04 2.09 2.25 1yc3A1 GLU 47 HB3 -0.05 -0.17 -0.16 -0.04 1.99 1.57 1yc3A1 GLU 47 HG2 -0.11 0.35 0.06 -0.04 2.34 2.60 1yc3A1 GLU 47 HG3 -0.07 -0.03 -0.01 -0.04 2.34 2.18 1yc3A1 LEU 48 H -0.09 0.48 -0.19 -0.55 8.37 8.02 1yc3A1 LEU 48 HA -0.01 0.01 0.41 -0.75 4.35 4.00 1yc3A1 LEU 48 HB2 -0.04 0.08 0.08 -0.04 1.64 1.72 1yc3A1 LEU 48 HB3 -0.00 -0.04 -0.03 -0.04 1.64 1.53 1yc3A1 LEU 48 HG -0.01 0.18 0.03 -0.04 1.64 1.80 1yc3A1 LEU 48 HD13 0.12 -0.02 -0.12 -0.04 0.93 0.86 1yc3A1 LEU 48 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 1yc3A1 ILE 49 H -0.06 0.63 -0.12 -0.55 8.25 8.15 1yc3A1 ILE 49 HA -0.01 0.02 0.41 -0.75 4.18 3.84 1yc3A1 ILE 49 HB -0.04 0.10 0.11 -0.04 1.89 2.03 1yc3A1 ILE 49 HG12 -0.01 -0.03 -0.02 -0.04 1.49 1.38 1yc3A1 ILE 49 HG13 -0.05 0.05 0.02 -0.04 1.21 1.19 1yc3A1 ILE 49 HG23 0.02 -0.00 -0.11 -0.04 0.93 0.80 1yc3A1 ILE 49 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.71 1yc3A1 SER 50 H -0.03 0.54 -0.29 -0.55 8.46 8.13 1yc3A1 SER 50 HA 0.02 0.01 0.44 -0.75 4.49 4.21 1yc3A1 SER 50 HB2 0.00 0.03 0.09 -0.04 3.95 4.03 1yc3A1 SER 50 HB3 -0.02 0.10 0.15 -0.04 3.93 4.13 1yc3A1 ASN 51 H -0.02 0.52 -0.18 -0.55 8.53 8.30 1yc3A1 ASN 51 HA -0.02 0.01 0.44 -0.75 4.76 4.43 1yc3A1 ASN 51 HB2 -0.02 0.15 0.11 -0.04 2.88 3.07 1yc3A1 ASN 51 HB3 -0.05 -0.06 -0.06 -0.04 2.79 2.58 1yc3A1 ASN 51 HD21 0.03 -0.17 -0.14 -0.04 7.03 6.71 1yc3A1 ASN 51 HD22 0.03 0.01 -0.06 -0.04 7.74 7.68 1yc3A1 SER 52 H -0.02 0.60 -0.19 -0.55 8.46 8.30 1yc3A1 SER 52 HA -0.05 -0.05 0.45 -0.75 4.49 4.09 1yc3A1 SER 52 HB2 -0.01 0.16 0.14 -0.04 3.95 4.20 1yc3A1 SER 52 HB3 -0.04 -0.06 -0.02 -0.04 3.93 3.77 1yc3A1 SER 53 H 0.01 0.67 -0.16 -0.55 8.46 8.42 1yc3A1 SER 53 HA 0.00 -0.00 0.34 -0.75 4.49 4.08 1yc3A1 SER 53 HB2 0.12 0.05 0.10 -0.04 3.95 4.18 1yc3A1 SER 53 HB3 0.07 0.12 0.20 -0.04 3.93 4.28 1yc3A1 ASP 54 H 0.01 0.64 -0.11 -0.55 8.40 8.40 1yc3A1 ASP 54 HA 0.05 0.01 0.34 -0.75 4.63 4.28 1yc3A1 ASP 54 HB2 -0.01 0.13 0.16 -0.04 2.71 2.94 1yc3A1 ASP 54 HB3 -0.00 -0.06 0.04 -0.04 2.70 2.64 1yc3A1 ALA 55 H -0.05 0.45 -0.31 -0.55 8.40 7.96 1yc3A1 ALA 55 HA -0.03 0.08 0.49 -0.75 4.34 4.12 1yc3A1 ALA 55 HB3 -0.06 -0.02 0.12 -0.04 1.41 1.40 1yc3A1 LEU 56 H -0.17 0.63 -0.08 -0.55 8.37 8.21 1yc3A1 LEU 56 HA -0.25 0.03 0.50 -0.75 4.35 3.88 1yc3A1 LEU 56 HB2 -0.73 0.13 0.16 -0.04 1.64 1.16 1yc3A1 LEU 56 HB3 -1.44 0.02 -0.05 -0.04 1.64 0.13 1yc3A1 LEU 56 HG -0.26 -0.08 -0.01 -0.04 1.64 1.25 1yc3A1 LEU 56 HD13 -0.35 0.02 -0.27 -0.04 0.93 0.28 1yc3A1 LEU 56 HD23 -0.30 -0.03 -0.18 -0.04 0.89 0.34 1yc3A1 ASP 57 H 0.01 0.66 -0.08 -0.55 8.40 8.45 1yc3A1 ASP 57 HA 0.28 0.03 0.41 -0.75 4.63 4.60 1yc3A1 ASP 57 HB2 0.13 0.17 0.17 -0.04 2.71 3.15 1yc3A1 ASP 57 HB3 0.28 -0.05 -0.01 -0.04 2.70 2.87 1yc3A1 LYS 58 H 0.04 0.40 -0.23 -0.55 8.42 8.08 1yc3A1 LYS 58 HA 0.11 0.00 0.37 -0.75 4.32 4.06 1yc3A1 LYS 58 HB2 0.00 0.07 0.20 -0.04 1.87 2.10 1yc3A1 LYS 58 HB3 0.03 -0.03 0.01 -0.04 1.79 1.75 1yc3A1 LYS 58 HG2 0.03 -0.04 0.04 -0.04 1.46 1.45 1yc3A1 LYS 58 HG3 0.02 0.25 0.11 -0.04 1.46 1.81 1yc3A1 LYS 58 HD2 0.01 -0.02 0.02 -0.04 1.69 1.65 1yc3A1 LYS 58 HD3 0.02 -0.02 0.01 -0.04 1.68 1.64 1yc3A1 LYS 58 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1yc3A1 LYS 58 HE3 -0.01 0.00 -0.06 -0.04 2.99 2.88 1yc3A1 ILE 59 H -0.03 0.37 -0.06 -0.55 8.25 7.97 1yc3A1 ILE 59 HA -0.03 0.02 0.47 -0.75 4.18 3.88 1yc3A1 ILE 59 HB -0.09 -0.10 -0.04 -0.04 1.89 1.62 1yc3A1 ILE 59 HG12 -0.09 0.17 -0.10 -0.04 1.49 1.43 1yc3A1 ILE 59 HG13 -0.06 -0.02 -0.19 -0.04 1.21 0.90 1yc3A1 ILE 59 HG23 -0.10 0.08 0.06 -0.04 0.93 0.93 1yc3A1 ILE 59 HD13 -0.08 -0.01 -0.01 -0.04 0.88 0.74 1yc3A1 ARG 60 H -0.02 0.67 -0.13 -0.55 8.46 8.43 1yc3A1 ARG 60 HA -0.06 0.03 0.30 -0.75 4.34 3.85 1yc3A1 ARG 60 HB2 0.04 0.07 0.12 -0.04 1.90 2.09 1yc3A1 ARG 60 HB3 -0.08 0.04 0.25 -0.04 1.80 1.96 1yc3A1 ARG 60 HG2 -0.39 -0.04 -0.12 -0.04 1.67 1.09 1yc3A1 ARG 60 HG3 -0.10 -0.02 0.03 -0.04 1.67 1.54 1yc3A1 ARG 60 HD2 -0.11 -0.03 0.00 -0.04 3.22 3.05 1yc3A1 ARG 60 HD3 0.14 0.02 0.01 -0.04 3.22 3.35 1yc3A1 TYR 61 H 0.07 0.65 0.04 -0.55 8.29 8.50 1yc3A1 TYR 61 HA 0.01 -0.01 0.40 -0.75 4.56 4.21 1yc3A1 TYR 61 HB2 0.01 0.08 0.13 -0.04 3.06 3.24 1yc3A1 TYR 61 HB3 0.01 -0.05 0.00 -0.04 2.98 2.90 1yc3A1 TYR 61 HD2 0.02 0.11 0.04 -0.04 7.15 7.28 1yc3A1 TYR 61 HE2 0.02 -0.03 0.01 -0.04 6.85 6.82 1yc3A1 GLU 62 H 0.09 0.54 -0.23 -0.55 8.60 8.45 1yc3A1 GLU 62 HA 0.06 -0.04 0.38 -0.75 4.29 3.94 1yc3A1 GLU 62 HB2 0.04 0.00 0.15 -0.04 2.09 2.24 1yc3A1 GLU 62 HB3 0.01 0.10 0.15 -0.04 1.99 2.21 1yc3A1 GLU 62 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.26 1yc3A1 GLU 62 HG3 0.02 -0.06 0.05 -0.04 2.34 2.31 1yc3A1 THR 63 H -0.01 0.64 -0.33 -0.55 8.28 8.04 1yc3A1 THR 63 HA -0.01 0.11 0.35 -0.75 4.39 4.08 1yc3A1 THR 63 HB -0.02 -0.12 -0.02 -0.04 4.32 4.11 1yc3A1 THR 63 HG23 -0.03 0.27 -0.04 -0.04 1.22 1.37 1yc3A1 LEU 64 H -0.01 0.46 -0.18 -0.55 8.37 8.10 1yc3A1 LEU 64 HA -0.01 -0.00 0.40 -0.75 4.35 3.98 1yc3A1 LEU 64 HB2 0.05 0.11 0.12 -0.04 1.64 1.88 1yc3A1 LEU 64 HB3 0.02 -0.07 0.04 -0.04 1.64 1.58 1yc3A1 LEU 64 HG -0.08 0.16 0.09 -0.04 1.64 1.77 1yc3A1 LEU 64 HD13 0.04 -0.03 0.02 -0.04 0.93 0.93 1yc3A1 LEU 64 HD23 -0.06 -0.02 0.01 -0.04 0.89 0.77 1yc3A1 THR 65 H 0.02 0.31 -0.39 -0.55 8.28 7.67 1yc3A1 THR 65 HA 0.01 0.15 0.83 -0.75 4.39 4.63 1yc3A1 THR 65 HB 0.02 -0.06 0.17 -0.04 4.32 4.41 1yc3A1 THR 65 HG23 0.03 -0.00 -0.06 -0.04 1.22 1.15 1yc3A1 ASP 66 H 0.00 0.37 -0.52 -0.55 8.40 7.70 1yc3A1 ASP 66 HA 0.00 0.04 0.44 -0.75 4.63 4.36 1yc3A1 ASP 66 HB2 0.01 0.13 -0.15 -0.04 2.71 2.66 1yc3A1 ASP 66 HB3 0.00 0.02 0.17 -0.04 2.70 2.85 1yc3A1 PRO 67 HA -0.01 0.12 0.42 -0.51 4.44 4.46 1yc3A1 PRO 67 HB2 -0.01 -0.03 0.01 -0.04 2.28 2.22 1yc3A1 PRO 67 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1yc3A1 PRO 67 HG2 -0.00 0.00 0.06 -0.04 2.03 2.05 1yc3A1 PRO 67 HG3 -0.01 0.18 0.10 -0.04 2.03 2.26 1yc3A1 PRO 67 HD2 -0.00 0.02 0.11 -0.04 3.68 3.77 1yc3A1 PRO 67 HD3 -0.00 0.20 -0.05 -0.04 3.65 3.75 1yc3A1 SER 68 H -0.01 0.10 -0.39 -0.55 8.46 7.63 1yc3A1 SER 68 HA -0.01 0.05 0.35 -0.75 4.49 4.12 1yc3A1 SER 68 HB2 -0.00 0.01 0.05 -0.04 3.95 3.96 1yc3A1 SER 68 HB3 -0.00 -0.00 0.07 -0.04 3.93 3.95 1yc3A1 LYS 69 H -0.01 0.67 -0.22 -0.55 8.42 8.30 1yc3A1 LYS 69 HA -0.03 -0.03 0.36 -0.75 4.32 3.87 1yc3A1 LYS 69 HB2 -0.02 0.13 0.00 -0.04 1.87 1.94 1yc3A1 LYS 69 HB3 -0.04 -0.05 0.02 -0.04 1.79 1.67 1yc3A1 LYS 69 HG2 -0.01 0.07 0.09 -0.04 1.46 1.57 1yc3A1 LYS 69 HG3 -0.01 -0.01 -0.06 -0.04 1.46 1.33 1yc3A1 LYS 69 HD2 -0.03 -0.05 0.03 -0.04 1.69 1.60 1yc3A1 LYS 69 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.59 1yc3A1 LYS 69 HE2 0.01 0.00 -0.00 -0.04 2.99 2.95 1yc3A1 LYS 69 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1yc3A1 LEU 70 H -0.03 0.48 -0.45 -0.55 8.37 7.83 1yc3A1 LEU 70 HA -0.05 0.25 0.67 -0.75 4.35 4.47 1yc3A1 LEU 70 HB2 -0.03 0.11 0.05 -0.04 1.64 1.72 1yc3A1 LEU 70 HB3 -0.03 -0.08 -0.01 -0.04 1.64 1.47 1yc3A1 LEU 70 HG -0.03 -0.05 -0.08 -0.04 1.64 1.43 1yc3A1 LEU 70 HD13 -0.03 -0.01 0.00 -0.04 0.93 0.85 1yc3A1 LEU 70 HD23 -0.06 0.06 -0.10 -0.04 0.89 0.75 1yc3A1 ASP 71 H -0.02 0.75 -0.16 -0.55 8.40 8.41 1yc3A1 ASP 71 HA -0.02 0.01 0.40 -0.75 4.63 4.26 1yc3A1 ASP 71 HB2 -0.01 0.06 0.09 -0.04 2.71 2.80 1yc3A1 ASP 71 HB3 -0.01 -0.06 0.08 -0.04 2.70 2.67 1yc3A1 SER 72 H -0.03 0.22 -0.46 -0.55 8.46 7.64 1yc3A1 SER 72 HA -0.02 0.08 0.50 -0.75 4.49 4.29 1yc3A1 SER 72 HB2 -0.03 0.14 -0.01 -0.04 3.95 4.01 1yc3A1 SER 72 HB3 -0.03 -0.05 0.03 -0.04 3.93 3.84 1yc3A1 GLY 73 H -0.03 0.48 -0.80 -0.55 8.43 7.53 1yc3A1 GLY 73 HA2 -0.03 -0.13 0.29 -0.51 4.01 3.63 1yc3A1 GLY 73 HA3 -0.05 0.14 0.80 -0.51 4.01 4.39 1yc3A1 LYS 74 H -0.03 0.02 0.15 -0.55 8.42 8.00 1yc3A1 LYS 74 HA -0.04 0.21 0.61 -0.75 4.32 4.34 1yc3A1 LYS 74 HB2 -0.02 -0.07 0.11 -0.04 1.87 1.85 1yc3A1 LYS 74 HB3 -0.02 -0.02 -0.01 -0.04 1.79 1.70 1yc3A1 LYS 74 HG2 -0.01 -0.03 -0.00 -0.04 1.46 1.37 1yc3A1 LYS 74 HG3 -0.02 0.06 -0.02 -0.04 1.46 1.43 1yc3A1 LYS 74 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.63 1yc3A1 LYS 74 HD3 -0.01 -0.05 0.03 -0.04 1.68 1.61 1yc3A1 LYS 74 HE2 -0.02 0.08 -0.19 -0.04 2.99 2.82 1yc3A1 LYS 74 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 1yc3A1 GLU 75 H -0.07 -0.02 0.02 -0.55 8.60 7.98 1yc3A1 GLU 75 HA -0.05 0.04 0.40 -0.75 4.29 3.93 1yc3A1 GLU 75 HB2 -0.26 -0.00 0.04 -0.04 2.09 1.82 1yc3A1 GLU 75 HB3 -0.15 0.01 -0.07 -0.04 1.99 1.74 1yc3A1 GLU 75 HG2 0.10 0.01 -0.00 -0.04 2.34 2.40 1yc3A1 GLU 75 HG3 0.05 0.03 -0.00 -0.04 2.34 2.39 1yc3A1 LEU 76 H -0.04 0.17 0.14 -0.55 8.37 8.10 1yc3A1 LEU 76 HA -0.20 0.19 0.83 -0.75 4.35 4.41 1yc3A1 LEU 76 HB2 0.13 -0.03 0.24 -0.04 1.64 1.94 1yc3A1 LEU 76 HB3 -0.12 -0.06 0.06 -0.04 1.64 1.47 1yc3A1 LEU 76 HG -0.02 0.11 -0.03 -0.04 1.64 1.66 1yc3A1 LEU 76 HD13 0.03 -0.01 0.00 -0.04 0.93 0.91 1yc3A1 LEU 76 HD23 -0.12 0.06 -0.18 -0.04 0.89 0.61 1yc3A1 HIS 77 H -0.25 0.19 0.09 -0.55 8.41 7.89 1yc3A1 HIS 77 HA 0.07 0.17 0.62 -0.75 4.63 4.73 1yc3A1 HIS 77 HB2 0.06 0.10 0.06 -0.04 3.26 3.44 1yc3A1 HIS 77 HB3 0.06 0.08 -0.17 -0.04 3.20 3.13 1yc3A1 HIS 77 HD2 0.04 -0.00 -0.17 -0.04 6.97 6.80 1yc3A1 HIS 77 HE1 0.01 -0.00 -0.18 -0.04 7.75 7.54 1yc3A1 ILE 78 H 0.15 0.71 0.30 -0.55 8.25 8.87 1yc3A1 ILE 78 HA 0.10 0.29 1.15 -0.75 4.18 4.97 1yc3A1 ILE 78 HB 0.07 0.04 0.16 -0.04 1.89 2.11 1yc3A1 ILE 78 HG12 0.01 -0.03 -0.12 -0.04 1.49 1.31 1yc3A1 ILE 78 HG13 0.05 -0.09 -0.46 -0.04 1.21 0.67 1yc3A1 ILE 78 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.79 1yc3A1 ILE 78 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.77 1yc3A1 ASN 79 H 0.07 0.69 0.41 -0.55 8.53 9.15 1yc3A1 ASN 79 HA 0.13 0.23 1.15 -0.75 4.76 5.52 1yc3A1 ASN 79 HB2 0.03 -0.07 0.07 -0.04 2.88 2.87 1yc3A1 ASN 79 HB3 0.23 0.04 0.00 -0.04 2.79 3.02 1yc3A1 ASN 79 HD21 -0.12 0.00 -0.15 -0.04 7.03 6.72 1yc3A1 ASN 79 HD22 -0.04 -0.02 -0.10 -0.04 7.74 7.54 1yc3A1 LEU 80 H 0.16 0.71 0.44 -0.55 8.37 9.13 1yc3A1 LEU 80 HA 0.07 0.28 1.08 -0.75 4.35 5.03 1yc3A1 LEU 80 HB2 0.06 -0.08 0.15 -0.04 1.64 1.72 1yc3A1 LEU 80 HB3 0.06 0.01 0.06 -0.04 1.64 1.72 1yc3A1 LEU 80 HG 0.03 -0.00 -0.19 -0.04 1.64 1.44 1yc3A1 LEU 80 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.78 1yc3A1 LEU 80 HD23 0.02 0.03 -0.11 -0.04 0.89 0.79 1yc3A1 ILE 81 H 0.06 0.69 0.28 -0.55 8.25 8.73 1yc3A1 ILE 81 HA 0.11 0.28 1.13 -0.75 4.18 4.95 1yc3A1 ILE 81 HB 0.00 -0.09 0.18 -0.04 1.89 1.94 1yc3A1 ILE 81 HG12 -0.11 0.03 -0.14 -0.04 1.49 1.24 1yc3A1 ILE 81 HG13 0.07 -0.14 -0.88 -0.04 1.21 0.22 1yc3A1 ILE 81 HG23 -0.00 0.01 -0.10 -0.04 0.93 0.79 1yc3A1 ILE 81 HD13 -0.08 -0.00 -0.16 -0.04 0.88 0.60 1yc3A1 PRO 82 HA 0.04 0.14 0.82 -0.51 4.44 4.93 1yc3A1 PRO 82 HB2 0.04 0.02 0.11 -0.04 2.28 2.41 1yc3A1 PRO 82 HB3 0.06 0.07 0.16 -0.04 2.02 2.27 1yc3A1 PRO 82 HG2 0.05 -0.07 0.23 -0.04 2.03 2.20 1yc3A1 PRO 82 HG3 0.05 -0.01 0.02 -0.04 2.03 2.05 1yc3A1 PRO 82 HD2 0.09 0.42 0.32 -0.04 3.68 4.47 1yc3A1 PRO 82 HD3 0.07 0.04 -0.05 -0.04 3.65 3.67 1yc3A1 ASN 83 H 0.02 0.84 0.35 -0.55 8.53 9.19 1yc3A1 ASN 83 HA 0.02 0.10 0.88 -0.75 4.76 5.01 1yc3A1 ASN 83 HB2 0.00 0.13 -0.06 -0.04 2.88 2.91 1yc3A1 ASN 83 HB3 -0.00 -0.07 0.21 -0.04 2.79 2.89 1yc3A1 ASN 83 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 1yc3A1 ASN 83 HD22 -0.00 0.09 -0.02 -0.04 7.74 7.77 1yc3A1 LYS 84 H 0.02 0.21 0.10 -0.55 8.42 8.19 1yc3A1 LYS 84 HA 0.02 0.13 0.55 -0.75 4.32 4.26 1yc3A1 LYS 84 HB2 0.01 -0.00 0.09 -0.04 1.87 1.93 1yc3A1 LYS 84 HB3 0.01 0.06 0.08 -0.04 1.79 1.90 1yc3A1 LYS 84 HG2 0.02 0.02 -0.02 -0.04 1.46 1.44 1yc3A1 LYS 84 HG3 0.02 -0.01 0.03 -0.04 1.46 1.46 1yc3A1 LYS 84 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 1yc3A1 LYS 84 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1yc3A1 LYS 84 HE2 0.02 0.16 -0.14 -0.04 2.99 2.98 1yc3A1 LYS 84 HE3 0.02 -0.03 0.03 -0.04 2.99 2.97 1yc3A1 GLN 85 H 0.01 0.03 -0.16 -0.55 8.47 7.81 1yc3A1 GLN 85 HA 0.02 0.13 0.47 -0.75 4.36 4.22 1yc3A1 GLN 85 HB2 0.01 -0.08 0.12 -0.04 2.15 2.16 1yc3A1 GLN 85 HB3 0.02 0.07 -0.04 -0.04 2.02 2.03 1yc3A1 GLN 85 HG2 0.01 0.04 0.04 -0.04 2.40 2.45 1yc3A1 GLN 85 HG3 0.01 -0.04 0.05 -0.04 2.39 2.37 1yc3A1 GLN 85 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 1yc3A1 GLN 85 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 1yc3A1 ASP 86 H 0.02 0.03 -0.10 -0.55 8.40 7.80 1yc3A1 ASP 86 HA 0.03 0.27 0.80 -0.75 4.63 4.98 1yc3A1 ASP 86 HB2 0.04 0.05 0.08 -0.04 2.71 2.84 1yc3A1 ASP 86 HB3 0.02 -0.05 0.00 -0.04 2.70 2.63 1yc3A1 ARG 87 H 0.02 0.07 -0.57 -0.55 8.46 7.42 1yc3A1 ARG 87 HA 0.02 0.02 0.33 -0.75 4.34 3.95 1yc3A1 ARG 87 HB2 0.03 0.04 -0.22 -0.04 1.90 1.70 1yc3A1 ARG 87 HB3 0.04 0.09 0.16 -0.04 1.80 2.05 1yc3A1 ARG 87 HG2 0.02 -0.08 0.02 -0.04 1.67 1.59 1yc3A1 ARG 87 HG3 0.02 -0.03 0.01 -0.04 1.67 1.64 1yc3A1 ARG 87 HD2 0.04 0.20 -0.02 -0.04 3.22 3.40 1yc3A1 ARG 87 HD3 0.03 0.00 -0.25 -0.04 3.22 2.96 1yc3A1 THR 88 H -0.01 0.23 0.09 -0.55 8.28 8.04 1yc3A1 THR 88 HA -0.09 0.42 1.19 -0.75 4.39 5.15 1yc3A1 THR 88 HB -0.19 -0.02 -0.12 -0.04 4.32 3.95 1yc3A1 THR 88 HG23 -0.23 0.03 -0.26 -0.04 1.22 0.72 1yc3A1 LEU 89 H -0.06 0.56 0.31 -0.55 8.37 8.63 1yc3A1 LEU 89 HA 0.03 0.10 0.84 -0.75 4.35 4.57 1yc3A1 LEU 89 HB2 0.07 0.06 -0.02 -0.04 1.64 1.72 1yc3A1 LEU 89 HB3 0.02 -0.03 0.16 -0.04 1.64 1.75 1yc3A1 LEU 89 HG 0.09 -0.03 -0.27 -0.04 1.64 1.40 1yc3A1 LEU 89 HD13 0.08 0.01 -0.08 -0.04 0.93 0.90 1yc3A1 LEU 89 HD23 0.27 0.03 -0.02 -0.04 0.89 1.13 1yc3A1 THR 90 H 0.01 0.55 0.14 -0.55 8.28 8.44 1yc3A1 THR 90 HA -0.01 0.39 1.18 -0.75 4.39 5.20 1yc3A1 THR 90 HB -0.00 0.03 0.13 -0.04 4.32 4.44 1yc3A1 THR 90 HG23 -0.00 -0.00 -0.21 -0.04 1.22 0.96 1yc3A1 ILE 91 H 0.02 0.57 0.35 -0.55 8.25 8.64 1yc3A1 ILE 91 HA 0.03 0.27 1.08 -0.75 4.18 4.81 1yc3A1 ILE 91 HB 0.02 -0.08 0.18 -0.04 1.89 1.97 1yc3A1 ILE 91 HG12 0.02 -0.05 -0.06 -0.04 1.49 1.36 1yc3A1 ILE 91 HG13 0.03 0.04 -0.09 -0.04 1.21 1.15 1yc3A1 ILE 91 HG23 0.01 0.00 -0.14 -0.04 0.93 0.76 1yc3A1 ILE 91 HD13 0.06 -0.06 -0.22 -0.04 0.88 0.62 1yc3A1 VAL 92 H 0.03 0.74 0.39 -0.55 8.24 8.86 1yc3A1 VAL 92 HA 0.01 0.24 1.22 -0.75 4.13 4.85 1yc3A1 VAL 92 HB 0.02 -0.05 0.11 -0.04 2.12 2.16 1yc3A1 VAL 92 HG13 0.02 0.01 -0.11 -0.04 0.97 0.85 1yc3A1 VAL 92 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.70 1yc3A1 ASP 93 H 0.00 0.62 0.47 -0.55 8.40 8.95 1yc3A1 ASP 93 HA 0.06 0.39 1.06 -0.75 4.63 5.39 1yc3A1 ASP 93 HB2 -0.06 0.05 0.16 -0.04 2.71 2.82 1yc3A1 ASP 93 HB3 -0.01 0.00 -0.02 -0.04 2.70 2.63 1yc3A1 THR 94 H -0.07 0.34 0.25 -0.55 8.28 8.25 1yc3A1 THR 94 HA -0.07 0.39 1.02 -0.75 4.39 4.98 1yc3A1 THR 94 HB -0.17 0.17 0.28 -0.04 4.32 4.56 1yc3A1 THR 94 HG23 -0.13 -0.03 -0.02 -0.04 1.22 1.00 1yc3A1 GLY 95 H -0.09 -0.07 -0.44 -0.55 8.43 7.29 1yc3A1 GLY 95 HA2 -0.15 0.12 0.21 -0.51 4.01 3.68 1yc3A1 GLY 95 HA3 -0.11 -0.12 0.09 -0.51 4.01 3.36 1yc3A1 ILE 96 H -0.08 0.32 0.11 -0.55 8.25 8.05 1yc3A1 ILE 96 HA -0.13 0.18 0.35 -0.75 4.18 3.82 1yc3A1 ILE 96 HB -0.05 -0.02 0.10 -0.04 1.89 1.87 1yc3A1 ILE 96 HG12 -0.20 -0.04 -0.02 -0.04 1.49 1.18 1yc3A1 ILE 96 HG13 -0.23 0.03 0.12 -0.04 1.21 1.09 1yc3A1 ILE 96 HG23 0.01 0.04 -0.03 -0.04 0.93 0.91 1yc3A1 ILE 96 HD13 0.00 0.01 -0.09 -0.04 0.88 0.76 1yc3A1 GLY 97 H -0.05 -0.10 -0.40 -0.55 8.43 7.33 1yc3A1 GLY 97 HA2 -0.01 -0.02 0.03 -0.51 4.01 3.50 1yc3A1 GLY 97 HA3 0.01 0.32 0.32 -0.51 4.01 4.15 1yc3A1 MET 98 H 0.08 0.23 -0.09 -0.55 8.47 8.14 1yc3A1 MET 98 HA 0.07 0.16 0.72 -0.75 4.52 4.71 1yc3A1 MET 98 HB2 -0.05 -0.01 -0.10 -0.04 2.15 1.95 1yc3A1 MET 98 HB3 -0.08 -0.03 -0.12 -0.04 2.03 1.76 1yc3A1 MET 98 HG2 -0.06 0.05 -0.12 -0.04 2.63 2.45 1yc3A1 MET 98 HG3 -0.05 -0.05 -0.57 -0.04 2.56 1.85 1yc3A1 MET 98 HE3 -0.20 -0.00 -0.18 -0.04 2.10 1.67 1yc3A1 THR 99 H -0.18 0.11 0.06 -0.55 8.28 7.72 1yc3A1 THR 99 HA -0.01 0.24 0.56 -0.75 4.39 4.43 1yc3A1 THR 99 HB -0.12 -0.01 0.11 -0.04 4.32 4.27 1yc3A1 THR 99 HG23 -0.43 0.05 -0.06 -0.04 1.22 0.75 1yc3A1 LYS 100 H -0.20 0.22 0.13 -0.55 8.42 8.01 1yc3A1 LYS 100 HA -0.54 0.13 0.27 -0.75 4.32 3.43 1yc3A1 LYS 100 HB2 -1.28 0.08 0.11 -0.04 1.87 0.74 1yc3A1 LYS 100 HB3 -0.31 -0.04 0.12 -0.04 1.79 1.53 1yc3A1 LYS 100 HG2 -0.26 -0.02 -0.19 -0.04 1.46 0.95 1yc3A1 LYS 100 HG3 -0.71 0.02 -0.03 -0.04 1.46 0.70 1yc3A1 LYS 100 HD2 -0.14 0.03 -0.05 -0.04 1.69 1.50 1yc3A1 LYS 100 HD3 -0.10 -0.00 -0.03 -0.04 1.68 1.50 1yc3A1 LYS 100 HE2 0.03 -0.01 -0.09 -0.04 2.99 2.88 1yc3A1 LYS 100 HE3 0.08 0.01 -0.10 -0.04 2.99 2.93 1yc3A1 ALA 101 H -0.15 0.12 -0.11 -0.55 8.40 7.71 1yc3A1 ALA 101 HA -0.11 0.09 0.32 -0.75 4.34 3.88 1yc3A1 ALA 101 HB3 -0.08 0.03 0.01 -0.04 1.41 1.33 1yc3A1 ASP 102 H -0.13 0.01 -0.44 -0.55 8.40 7.29 1yc3A1 ASP 102 HA -0.10 0.06 0.33 -0.75 4.63 4.17 1yc3A1 ASP 102 HB2 -0.11 0.07 0.09 -0.04 2.71 2.71 1yc3A1 ASP 102 HB3 -0.10 0.07 -0.03 -0.04 2.70 2.60 1yc3A1 LEU 103 H -0.14 0.61 -0.27 -0.55 8.37 8.03 1yc3A1 LEU 103 HA -0.21 -0.00 0.25 -0.75 4.35 3.63 1yc3A1 LEU 103 HB2 -0.12 0.17 0.13 -0.04 1.64 1.77 1yc3A1 LEU 103 HB3 -0.01 0.00 -0.09 -0.04 1.64 1.51 1yc3A1 LEU 103 HG -0.06 0.00 -0.15 -0.04 1.64 1.39 1yc3A1 LEU 103 HD13 0.11 0.00 -0.17 -0.04 0.93 0.84 1yc3A1 LEU 103 HD23 -0.24 -0.01 -0.10 -0.04 0.89 0.50 1yc3A1 ILE 104 H -0.12 0.52 -0.07 -0.55 8.25 8.02 1yc3A1 ILE 104 HA 0.01 0.04 0.24 -0.75 4.18 3.71 1yc3A1 ILE 104 HB -0.19 0.03 0.07 -0.04 1.89 1.76 1yc3A1 ILE 104 HG12 -0.53 0.00 -0.07 -0.04 1.49 0.85 1yc3A1 ILE 104 HG13 -0.13 0.03 0.01 -0.04 1.21 1.08 1yc3A1 ILE 104 HG23 -0.52 -0.01 -0.13 -0.04 0.93 0.23 1yc3A1 ILE 104 HD13 -0.17 -0.03 -0.14 -0.04 0.88 0.50 1yc3A1 ASN 105 H -0.09 0.60 -0.21 -0.55 8.53 8.29 1yc3A1 ASN 105 HA -0.01 -0.03 0.42 -0.75 4.76 4.39 1yc3A1 ASN 105 HB2 -0.06 0.05 0.09 -0.04 2.88 2.92 1yc3A1 ASN 105 HB3 -0.02 -0.04 -0.01 -0.04 2.79 2.67 1yc3A1 ASN 105 HD21 -0.04 -0.06 -0.06 -0.04 7.03 6.83 1yc3A1 ASN 105 HD22 -0.05 -0.03 -0.12 -0.04 7.74 7.51 1yc3A1 ASN 106 H -0.12 0.82 0.01 -0.55 8.53 8.69 1yc3A1 ASN 106 HA -0.07 0.03 0.43 -0.75 4.76 4.40 1yc3A1 ASN 106 HB2 -0.24 0.07 0.03 -0.04 2.88 2.70 1yc3A1 ASN 106 HB3 -0.20 -0.08 0.02 -0.04 2.79 2.48 1yc3A1 ASN 106 HD21 -0.09 -0.08 -0.03 -0.04 7.03 6.80 1yc3A1 ASN 106 HD22 -0.15 -0.03 -0.15 -0.04 7.74 7.38 1yc3A1 LEU 107 H -0.21 0.64 -0.27 -0.55 8.37 7.98 1yc3A1 LEU 107 HA -0.29 0.20 1.02 -0.75 4.35 4.53 1yc3A1 LEU 107 HB2 -0.74 0.22 0.06 -0.04 1.64 1.14 1yc3A1 LEU 107 HB3 -0.91 -0.05 0.16 -0.04 1.64 0.79 1yc3A1 LEU 107 HG -2.03 -0.03 -0.07 -0.04 1.64 -0.54 1yc3A1 LEU 107 HD13 -0.96 0.01 -0.25 -0.04 0.93 -0.30 1yc3A1 LEU 107 HD23 -1.41 -0.02 -0.08 -0.04 0.89 -0.66 1yc3A1 GLY 108 H 0.16 0.24 -0.32 -0.55 8.43 7.97 1yc3A1 GLY 108 HA2 0.68 -0.07 0.26 -0.51 4.01 4.37 1yc3A1 GLY 108 HA3 0.50 0.31 1.04 -0.51 4.01 5.35 1yc3A1 THR 109 H 0.23 0.52 0.07 -0.55 8.28 8.55 1yc3A1 THR 109 HA 0.23 0.13 0.62 -0.75 4.39 4.62 1yc3A1 THR 109 HB 0.10 -0.05 0.05 -0.04 4.32 4.38 1yc3A1 THR 109 HG23 0.15 0.03 -0.05 -0.04 1.22 1.31 1yc3A1 ILE 110 H 0.12 0.22 -0.05 -0.55 8.25 7.98 1yc3A1 ILE 110 HA 0.07 0.17 1.07 -0.75 4.18 4.73 1yc3A1 ILE 110 HB 0.04 0.17 0.11 -0.04 1.89 2.17 1yc3A1 ILE 110 HG12 0.03 -0.05 -0.04 -0.04 1.49 1.40 1yc3A1 ILE 110 HG13 0.01 -0.02 -0.01 -0.04 1.21 1.16 1yc3A1 ILE 110 HG23 0.03 0.04 -0.08 -0.04 0.93 0.88 1yc3A1 ILE 110 HD13 0.04 0.04 -0.10 -0.04 0.88 0.82 1yc3A1 ALA 111 H 0.06 0.13 0.16 -0.55 8.40 8.19 1yc3A1 ALA 111 HA 0.06 -0.03 0.45 -0.75 4.34 4.06 1yc3A1 ALA 111 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 1yc3A1 LYS 112 H 0.06 0.08 0.22 -0.55 8.42 8.23 1yc3A1 LYS 112 HA 0.05 0.22 0.80 -0.75 4.32 4.63 1yc3A1 LYS 112 HB2 0.07 -0.16 0.13 -0.04 1.87 1.87 1yc3A1 LYS 112 HB3 0.07 0.03 0.09 -0.04 1.79 1.95 1yc3A1 LYS 112 HG2 0.09 0.10 -0.09 -0.04 1.46 1.52 1yc3A1 LYS 112 HG3 0.12 -0.00 0.02 -0.04 1.46 1.57 1yc3A1 LYS 112 HD2 0.07 0.09 0.03 -0.04 1.69 1.83 1yc3A1 LYS 112 HD3 0.06 0.04 0.07 -0.04 1.68 1.80 1yc3A1 LYS 112 HE2 0.03 -0.04 0.04 -0.04 2.99 2.98 1yc3A1 LYS 112 HE3 0.04 0.01 0.04 -0.04 2.99 3.05 1yc3A1 SER 113 H 0.04 0.26 0.15 -0.55 8.46 8.36 1yc3A1 SER 113 HA 0.05 0.11 0.44 -0.75 4.49 4.34 1yc3A1 SER 113 HB2 0.04 0.03 0.12 -0.04 3.95 4.09 1yc3A1 SER 113 HB3 0.03 0.04 0.07 -0.04 3.93 4.03 1yc3A1 GLY 114 H 0.09 0.07 -0.28 -0.55 8.43 7.76 1yc3A1 GLY 114 HA2 0.22 0.11 0.44 -0.51 4.01 4.27 1yc3A1 GLY 114 HA3 0.21 0.32 0.32 -0.51 4.01 4.34 1yc3A1 THR 115 H 0.11 0.18 -0.24 -0.55 8.28 7.78 1yc3A1 THR 115 HA 0.13 0.07 0.26 -0.75 4.39 4.10 1yc3A1 THR 115 HB 0.04 -0.03 0.04 -0.04 4.32 4.34 1yc3A1 THR 115 HG23 -0.01 -0.01 -0.23 -0.04 1.22 0.93 1yc3A1 LYS 116 H 0.07 0.20 -0.13 -0.55 8.42 8.01 1yc3A1 LYS 116 HA 0.01 0.06 0.37 -0.75 4.32 4.00 1yc3A1 LYS 116 HB2 0.06 0.04 0.09 -0.04 1.87 2.02 1yc3A1 LYS 116 HB3 0.03 0.05 -0.03 -0.04 1.79 1.80 1yc3A1 LYS 116 HG2 0.02 0.02 0.03 -0.04 1.46 1.48 1yc3A1 LYS 116 HG3 0.03 -0.06 0.05 -0.04 1.46 1.44 1yc3A1 LYS 116 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 1yc3A1 LYS 116 HD3 0.03 0.04 0.02 -0.04 1.68 1.73 1yc3A1 LYS 116 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 1yc3A1 LYS 116 HE3 0.02 0.02 -0.01 -0.04 2.99 2.99 1yc3A1 ALA 117 H 0.14 0.20 -0.18 -0.55 8.40 8.01 1yc3A1 ALA 117 HA 0.09 0.03 0.31 -0.75 4.34 4.01 1yc3A1 ALA 117 HB3 0.36 0.04 0.05 -0.04 1.41 1.82 1yc3A1 PHE 118 H 0.12 0.49 -0.33 -0.55 8.34 8.07 1yc3A1 PHE 118 HA -1.09 0.04 0.44 -0.75 4.62 3.26 1yc3A1 PHE 118 HB2 -0.57 0.01 -0.03 -0.04 3.15 2.52 1yc3A1 PHE 118 HB3 -0.23 0.06 0.06 -0.04 3.06 2.91 1yc3A1 PHE 118 HD2 -0.87 0.02 -0.14 -0.04 7.28 6.25 1yc3A1 PHE 118 HE2 -0.19 0.02 -0.19 -0.04 7.38 6.97 1yc3A1 PHE 118 HZ -0.19 0.01 -0.07 -0.04 7.32 7.02 1yc3A1 MET 119 H -0.08 0.78 0.07 -0.55 8.47 8.70 1yc3A1 MET 119 HA -0.34 0.00 0.31 -0.75 4.52 3.73 1yc3A1 MET 119 HB2 -0.07 0.05 0.13 -0.04 2.15 2.22 1yc3A1 MET 119 HB3 -0.09 -0.01 0.00 -0.04 2.03 1.88 1yc3A1 MET 119 HG2 -0.07 -0.03 0.01 -0.04 2.63 2.49 1yc3A1 MET 119 HG3 -0.02 0.17 0.00 -0.04 2.56 2.67 1yc3A1 MET 119 HE3 -0.02 -0.01 -0.08 -0.04 2.10 1.96 1yc3A1 GLU 120 H -0.10 0.67 -0.15 -0.55 8.60 8.48 1yc3A1 GLU 120 HA -0.07 0.01 0.38 -0.75 4.29 3.86 1yc3A1 GLU 120 HB2 -0.02 -0.03 0.06 -0.04 2.09 2.05 1yc3A1 GLU 120 HB3 -0.02 0.07 0.09 -0.04 1.99 2.09 1yc3A1 GLU 120 HG2 -0.02 0.02 -0.26 -0.04 2.34 2.05 1yc3A1 GLU 120 HG3 -0.02 -0.02 0.00 -0.04 2.34 2.26 1yc3A1 ALA 121 H -0.20 0.53 -0.24 -0.55 8.40 7.94 1yc3A1 ALA 121 HA -0.07 0.01 0.38 -0.75 4.34 3.91 1yc3A1 ALA 121 HB3 -0.17 0.01 0.10 -0.04 1.41 1.31 1yc3A1 LEU 122 H -0.48 0.56 -0.17 -0.55 8.37 7.72 1yc3A1 LEU 122 HA -0.18 0.08 0.42 -0.75 4.35 3.92 1yc3A1 LEU 122 HB2 -0.35 0.10 0.07 -0.04 1.64 1.42 1yc3A1 LEU 122 HB3 -0.09 0.00 -0.09 -0.04 1.64 1.42 1yc3A1 LEU 122 HG -1.63 0.08 -0.12 -0.04 1.64 -0.07 1yc3A1 LEU 122 HD13 -0.42 -0.01 -0.13 -0.04 0.93 0.32 1yc3A1 LEU 122 HD23 -0.27 -0.03 -0.25 -0.04 0.89 0.29 1yc3A1 GLN 123 H -0.14 0.57 -0.11 -0.55 8.47 8.24 1yc3A1 GLN 123 HA -0.04 0.01 0.38 -0.75 4.36 3.96 1yc3A1 GLN 123 HB2 -0.05 0.11 0.03 -0.04 2.15 2.20 1yc3A1 GLN 123 HB3 -0.03 -0.07 0.07 -0.04 2.02 1.95 1yc3A1 GLN 123 HG2 -0.09 0.63 0.17 -0.04 2.40 3.06 1yc3A1 GLN 123 HG3 -0.05 -0.12 -0.02 -0.04 2.39 2.16 1yc3A1 GLN 123 HE21 -0.03 -0.03 -0.05 -0.04 6.97 6.82 1yc3A1 GLN 123 HE22 -0.04 -0.06 -0.10 -0.04 7.69 7.45 1yc3A1 ALA 124 H -0.06 0.28 -0.58 -0.55 8.40 7.49 1yc3A1 ALA 124 HA -0.01 0.09 0.60 -0.75 4.34 4.26 1yc3A1 ALA 124 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.45 1yc3A1 GLY 125 H -0.02 0.66 -0.54 -0.55 8.43 7.99 1yc3A1 GLY 125 HA2 0.03 0.03 0.32 -0.51 4.01 3.88 1yc3A1 GLY 125 HA3 0.02 0.04 0.55 -0.51 4.01 4.11 1yc3A1 ALA 126 H -0.02 0.50 -0.05 -0.55 8.40 8.28 1yc3A1 ALA 126 HA 0.04 0.00 0.36 -0.75 4.34 3.99 1yc3A1 ALA 126 HB3 0.00 -0.03 -0.10 -0.04 1.41 1.24 1yc3A1 ASP 127 H 0.07 0.07 0.15 -0.55 8.40 8.14 1yc3A1 ASP 127 HA 0.07 0.15 0.50 -0.75 4.63 4.61 1yc3A1 ASP 127 HB2 0.06 0.13 0.16 -0.04 2.71 3.02 1yc3A1 ASP 127 HB3 0.07 -0.08 0.09 -0.04 2.70 2.74 1yc3A1 ILE 128 H 0.04 0.16 0.15 -0.55 8.25 8.05 1yc3A1 ILE 128 HA 0.09 0.15 0.30 -0.75 4.18 3.96 1yc3A1 ILE 128 HB -0.40 0.12 0.05 -0.04 1.89 1.61 1yc3A1 ILE 128 HG12 -0.22 0.07 -0.07 -0.04 1.49 1.24 1yc3A1 ILE 128 HG13 -0.07 -0.08 -0.08 -0.04 1.21 0.95 1yc3A1 ILE 128 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.70 1yc3A1 ILE 128 HD13 -0.17 0.02 -0.03 -0.04 0.88 0.66 1yc3A1 SER 129 H 0.04 0.04 -0.48 -0.55 8.46 7.51 1yc3A1 SER 129 HA -0.02 0.08 0.37 -0.75 4.49 4.16 1yc3A1 SER 129 HB2 0.03 -0.00 0.06 -0.04 3.95 3.99 1yc3A1 SER 129 HB3 0.06 0.02 -0.04 -0.04 3.93 3.92 1yc3A1 MET 130 H 0.13 0.49 -0.41 -0.55 8.47 8.14 1yc3A1 MET 130 HA 0.13 0.06 0.36 -0.75 4.52 4.31 1yc3A1 MET 130 HB2 0.43 0.11 -0.12 -0.04 2.15 2.52 1yc3A1 MET 130 HB3 0.48 -0.04 -0.07 -0.04 2.03 2.37 1yc3A1 MET 130 HG2 0.16 0.10 0.04 -0.04 2.63 2.89 1yc3A1 MET 130 HG3 0.22 0.01 -0.04 -0.04 2.56 2.71 1yc3A1 MET 130 HE3 0.09 -0.04 -0.07 -0.04 2.10 2.04 1yc3A1 ILE 131 H -0.07 0.46 -0.50 -0.55 8.25 7.60 1yc3A1 ILE 131 HA -1.39 0.02 0.19 -0.75 4.18 2.25 1yc3A1 ILE 131 HB -0.35 0.14 0.04 -0.04 1.89 1.68 1yc3A1 ILE 131 HG12 -0.27 -0.18 -0.61 -0.04 1.49 0.39 1yc3A1 ILE 131 HG13 -0.96 -0.04 -0.15 -0.04 1.21 0.02 1yc3A1 ILE 131 HG23 -0.12 0.01 -0.09 -0.04 0.93 0.69 1yc3A1 ILE 131 HD13 0.00 0.03 -0.15 -0.04 0.88 0.73 1yc3A1 GLY 132 H -0.08 0.35 -0.37 -0.55 8.43 7.79 1yc3A1 GLY 132 HA2 -0.06 -0.11 0.42 -0.51 4.01 3.75 1yc3A1 GLY 132 HA3 -0.04 0.13 0.27 -0.51 4.01 3.86 1yc3A1 GLN 133 H 0.02 0.36 -0.17 -0.55 8.47 8.14 1yc3A1 GLN 133 HA -0.06 0.07 0.43 -0.75 4.36 4.05 1yc3A1 GLN 133 HB2 0.07 0.21 0.12 -0.04 2.15 2.50 1yc3A1 GLN 133 HB3 -0.17 -0.01 0.07 -0.04 2.02 1.87 1yc3A1 GLN 133 HG2 -0.00 -0.09 0.01 -0.04 2.40 2.28 1yc3A1 GLN 133 HG3 0.03 0.00 0.04 -0.04 2.39 2.42 1yc3A1 GLN 133 HE21 -0.04 0.01 0.00 -0.04 6.97 6.91 1yc3A1 GLN 133 HE22 -0.04 -0.02 -0.03 -0.04 7.69 7.57 1yc3A1 PHE 134 H 0.13 0.27 -0.62 -0.55 8.34 7.57 1yc3A1 PHE 134 HA -0.03 0.23 0.83 -0.75 4.62 4.90 1yc3A1 PHE 134 HB2 -0.33 0.04 -0.05 -0.04 3.15 2.77 1yc3A1 PHE 134 HB3 -0.00 -0.11 0.02 -0.04 3.06 2.93 1yc3A1 PHE 134 HD2 0.00 0.11 -0.11 -0.04 7.28 7.24 1yc3A1 PHE 134 HE2 0.13 -0.03 -0.19 -0.04 7.38 7.25 1yc3A1 PHE 134 HZ 0.12 0.02 -0.12 -0.04 7.32 7.30 1yc3A1 GLY 135 H -0.00 0.51 -0.32 -0.55 8.43 8.07 1yc3A1 GLY 135 HA2 0.00 0.08 0.33 -0.51 4.01 3.92 1yc3A1 GLY 135 HA3 0.03 0.06 0.39 -0.51 4.01 3.98 1yc3A1 VAL 136 H -0.01 0.28 -0.32 -0.55 8.24 7.63 1yc3A1 VAL 136 HA 0.18 0.25 0.90 -0.75 4.13 4.70 1yc3A1 VAL 136 HB 0.28 -0.03 0.12 -0.04 2.12 2.44 1yc3A1 VAL 136 HG13 0.12 0.03 -0.20 -0.04 0.97 0.88 1yc3A1 VAL 136 HG23 -0.08 0.01 -0.19 -0.04 0.95 0.65 1yc3A1 GLY 137 H -0.01 0.19 -0.15 -0.55 8.43 7.91 1yc3A1 GLY 137 HA2 -0.07 0.04 0.13 -0.51 4.01 3.60 1yc3A1 GLY 137 HA3 -0.04 0.09 0.16 -0.51 4.01 3.71 1yc3A1 PHE 138 H 0.06 0.15 -0.36 -0.55 8.34 7.64 1yc3A1 PHE 138 HA -0.17 0.07 0.28 -0.75 4.62 4.04 1yc3A1 PHE 138 HB2 -0.30 0.03 0.00 -0.04 3.15 2.85 1yc3A1 PHE 138 HB3 -0.54 0.02 -0.04 -0.04 3.06 2.46 1yc3A1 PHE 138 HD2 -0.97 -0.01 -0.14 -0.04 7.28 6.12 1yc3A1 PHE 138 HE2 -0.25 0.02 -0.13 -0.04 7.38 6.98 1yc3A1 PHE 138 HZ -0.64 0.02 -0.15 -0.04 7.32 6.52 1yc3A1 TYR 139 H 0.07 0.46 -0.39 -0.55 8.29 7.88 1yc3A1 TYR 139 HA -0.15 0.11 0.26 -0.75 4.56 4.02 1yc3A1 TYR 139 HB2 0.02 0.12 0.01 -0.04 3.06 3.17 1yc3A1 TYR 139 HB3 0.03 0.01 0.04 -0.04 2.98 3.01 1yc3A1 TYR 139 HD2 0.08 0.08 -0.00 -0.04 7.15 7.27 1yc3A1 TYR 139 HE2 0.15 0.04 -0.07 -0.04 6.85 6.93 1yc3A1 SER 140 H -0.05 0.52 -0.51 -0.55 8.46 7.87 1yc3A1 SER 140 HA -0.01 0.09 0.36 -0.75 4.49 4.17 1yc3A1 SER 140 HB2 -0.02 -0.08 -0.01 -0.04 3.95 3.81 1yc3A1 SER 140 HB3 -0.05 -0.03 0.03 -0.04 3.93 3.83 1yc3A1 ALA 141 H -0.31 0.54 -0.32 -0.55 8.40 7.77 1yc3A1 ALA 141 HA -0.26 -0.02 0.39 -0.75 4.34 3.69 1yc3A1 ALA 141 HB3 -0.58 0.01 0.01 -0.04 1.41 0.81 1yc3A1 TYR 142 H -0.02 0.48 -0.45 -0.55 8.29 7.75 1yc3A1 TYR 142 HA -0.06 0.17 0.39 -0.75 4.56 4.30 1yc3A1 TYR 142 HB2 -0.00 0.11 0.06 -0.04 3.06 3.18 1yc3A1 TYR 142 HB3 0.01 0.05 0.07 -0.04 2.98 3.06 1yc3A1 TYR 142 HD2 0.01 0.12 -0.06 -0.04 7.15 7.18 1yc3A1 TYR 142 HE2 0.15 0.03 -0.20 -0.04 6.85 6.80 1yc3A1 LEU 143 H -0.07 0.50 -0.52 -0.55 8.37 7.73 1yc3A1 LEU 143 HA 0.04 0.23 0.55 -0.75 4.35 4.42 1yc3A1 LEU 143 HB2 -0.08 0.08 0.10 -0.04 1.64 1.69 1yc3A1 LEU 143 HB3 -0.02 -0.11 0.07 -0.04 1.64 1.55 1yc3A1 LEU 143 HG -0.03 -0.03 0.07 -0.04 1.64 1.62 1yc3A1 LEU 143 HD13 -0.04 -0.06 -0.01 -0.04 0.93 0.78 1yc3A1 LEU 143 HD23 -0.01 0.03 0.04 -0.04 0.89 0.92 1yc3A1 VAL 144 H -0.27 0.32 -0.11 -0.55 8.24 7.63 1yc3A1 VAL 144 HA -0.10 0.24 1.06 -0.75 4.13 4.57 1yc3A1 VAL 144 HB -0.30 -0.05 0.10 -0.04 2.12 1.83 1yc3A1 VAL 144 HG13 -0.50 -0.01 -0.19 -0.04 0.97 0.23 1yc3A1 VAL 144 HG23 -1.13 0.01 -0.08 -0.04 0.95 -0.30 1yc3A1 ALA 145 H -0.22 0.37 0.14 -0.55 8.40 8.14 1yc3A1 ALA 145 HA -0.08 0.12 1.06 -0.75 4.34 4.69 1yc3A1 ALA 145 HB3 -0.23 0.01 -0.09 -0.04 1.41 1.06 1yc3A1 GLU 146 H 0.04 0.53 0.23 -0.55 8.60 8.85 1yc3A1 GLU 146 HA 0.12 0.17 0.71 -0.75 4.29 4.54 1yc3A1 GLU 146 HB2 0.07 -0.01 0.09 -0.04 2.09 2.20 1yc3A1 GLU 146 HB3 0.06 -0.07 0.05 -0.04 1.99 1.99 1yc3A1 GLU 146 HG2 0.08 0.19 0.04 -0.04 2.34 2.61 1yc3A1 GLU 146 HG3 0.05 -0.05 -0.18 -0.04 2.34 2.12 1yc3A1 LYS 147 H 0.08 0.28 0.14 -0.55 8.42 8.37 1yc3A1 LYS 147 HA 0.24 0.26 0.79 -0.75 4.32 4.86 1yc3A1 LYS 147 HB2 0.02 0.08 -0.10 -0.04 1.87 1.84 1yc3A1 LYS 147 HB3 -0.06 -0.05 0.00 -0.04 1.79 1.64 1yc3A1 LYS 147 HG2 -0.04 -0.04 -0.34 -0.04 1.46 0.99 1yc3A1 LYS 147 HG3 0.08 0.00 -0.16 -0.04 1.46 1.33 1yc3A1 LYS 147 HD2 -0.11 -0.03 -0.14 -0.04 1.69 1.38 1yc3A1 LYS 147 HD3 -0.09 0.01 -0.10 -0.04 1.68 1.47 1yc3A1 LYS 147 HE2 -0.54 0.01 -0.08 -0.04 2.99 2.34 1yc3A1 LYS 147 HE3 -0.99 -0.02 -0.12 -0.04 2.99 1.81 1yc3A1 VAL 148 H 0.31 0.61 0.30 -0.55 8.24 8.91 1yc3A1 VAL 148 HA 0.18 0.28 1.12 -0.75 4.13 4.97 1yc3A1 VAL 148 HB 0.41 -0.02 0.03 -0.04 2.12 2.50 1yc3A1 VAL 148 HG13 0.13 -0.01 -0.21 -0.04 0.97 0.84 1yc3A1 VAL 148 HG23 -0.63 -0.01 -0.30 -0.04 0.95 -0.03 1yc3A1 THR 149 H 0.26 0.64 0.36 -0.55 8.28 8.99 1yc3A1 THR 149 HA 0.41 0.25 1.17 -0.75 4.39 5.47 1yc3A1 THR 149 HB 0.23 -0.08 0.16 -0.04 4.32 4.60 1yc3A1 THR 149 HG23 0.19 0.00 -0.10 -0.04 1.22 1.28 1yc3A1 VAL 150 H 0.49 0.79 0.35 -0.55 8.24 9.32 1yc3A1 VAL 150 HA 0.10 0.27 1.18 -0.75 4.13 4.92 1yc3A1 VAL 150 HB -0.05 -0.05 0.14 -0.04 2.12 2.11 1yc3A1 VAL 150 HG13 -0.15 -0.00 -0.19 -0.04 0.97 0.58 1yc3A1 VAL 150 HG23 -0.17 -0.01 -0.16 -0.04 0.95 0.57 1yc3A1 ILE 151 H 0.07 0.68 0.41 -0.55 8.25 8.86 1yc3A1 ILE 151 HA 0.12 0.35 1.18 -0.75 4.18 5.07 1yc3A1 ILE 151 HB 0.06 -0.02 0.16 -0.04 1.89 2.04 1yc3A1 ILE 151 HG12 0.09 -0.02 -0.05 -0.04 1.49 1.47 1yc3A1 ILE 151 HG13 0.13 -0.02 -0.24 -0.04 1.21 1.04 1yc3A1 ILE 151 HG23 0.05 0.01 -0.14 -0.04 0.93 0.81 1yc3A1 ILE 151 HD13 0.08 0.00 -0.10 -0.04 0.88 0.83 1yc3A1 THR 152 H 0.11 0.61 0.43 -0.55 8.28 8.88 1yc3A1 THR 152 HA 0.03 0.28 1.14 -0.75 4.39 5.09 1yc3A1 THR 152 HB -0.00 -0.03 -0.33 -0.04 4.32 3.91 1yc3A1 THR 152 HG23 0.07 0.03 -0.08 -0.04 1.22 1.20 1yc3A1 LYS 153 H 0.03 0.76 0.37 -0.55 8.42 9.02 1yc3A1 LYS 153 HA 0.10 0.18 0.85 -0.75 4.32 4.69 1yc3A1 LYS 153 HB2 0.03 -0.06 -0.19 -0.04 1.87 1.60 1yc3A1 LYS 153 HB3 0.01 -0.11 -0.08 -0.04 1.79 1.57 1yc3A1 LYS 153 HG2 0.01 0.26 -0.18 -0.04 1.46 1.50 1yc3A1 LYS 153 HG3 0.02 0.03 -0.38 -0.04 1.46 1.08 1yc3A1 LYS 153 HD2 0.06 0.07 -0.15 -0.04 1.69 1.64 1yc3A1 LYS 153 HD3 0.02 -0.20 -0.07 -0.04 1.68 1.39 1yc3A1 LYS 153 HE2 0.01 -0.12 0.13 -0.04 2.99 2.98 1yc3A1 LYS 153 HE3 0.00 0.00 0.04 -0.04 2.99 3.00 1yc3A1 HIS 154 H 0.17 0.26 0.04 -0.55 8.41 8.34 1yc3A1 HIS 154 HA -0.00 0.39 0.80 -0.75 4.63 5.06 1yc3A1 HIS 154 HB2 0.01 -0.13 -0.54 -0.04 3.26 2.56 1yc3A1 HIS 154 HB3 0.03 -0.06 -0.17 -0.04 3.20 2.96 1yc3A1 HIS 154 HD2 -0.02 0.12 -0.56 -0.04 6.97 6.46 1yc3A1 HIS 154 HE1 -0.00 0.05 -0.02 -0.04 7.75 7.73 1yc3A1 ASN 155 H -0.35 0.26 0.18 -0.55 8.53 8.07 1yc3A1 ASN 155 HA -0.00 0.16 0.42 -0.75 4.76 4.59 1yc3A1 ASN 155 HB2 -0.08 -0.08 0.10 -0.04 2.88 2.79 1yc3A1 ASN 155 HB3 -0.00 -0.01 0.03 -0.04 2.79 2.77 1yc3A1 ASN 155 HD21 -0.08 0.41 0.19 -0.04 7.03 7.51 1yc3A1 ASN 155 HD22 -0.09 -0.11 0.09 -0.04 7.74 7.59 1yc3A1 ASP 156 H 0.71 -0.02 -0.37 -0.55 8.40 8.17 1yc3A1 ASP 156 HA 0.10 0.23 0.73 -0.75 4.63 4.93 1yc3A1 ASP 156 HB2 0.02 -0.09 0.01 -0.04 2.71 2.61 1yc3A1 ASP 156 HB3 0.04 -0.01 0.20 -0.04 2.70 2.89 1yc3A1 ASP 157 H 0.13 0.72 -0.22 -0.55 8.40 8.48 1yc3A1 ASP 157 HA 0.09 0.07 0.62 -0.75 4.63 4.66 1yc3A1 ASP 157 HB2 0.05 -0.06 -0.53 -0.04 2.71 2.13 1yc3A1 ASP 157 HB3 0.17 0.09 0.00 -0.04 2.70 2.92 1yc3A1 GLU 158 H 0.15 0.01 0.18 -0.55 8.60 8.39 1yc3A1 GLU 158 HA -0.02 0.18 0.64 -0.75 4.29 4.34 1yc3A1 GLU 158 HB2 -0.41 -0.07 0.00 -0.04 2.09 1.57 1yc3A1 GLU 158 HB3 -0.23 0.04 0.16 -0.04 1.99 1.92 1yc3A1 GLU 158 HG2 -0.05 0.07 0.07 -0.04 2.34 2.38 1yc3A1 GLU 158 HG3 -0.00 -0.06 0.08 -0.04 2.34 2.31 1yc3A1 GLN 159 H -0.11 0.15 0.23 -0.55 8.47 8.20 1yc3A1 GLN 159 HA 0.05 0.30 0.71 -0.75 4.36 4.67 1yc3A1 GLN 159 HB2 -0.01 0.04 0.12 -0.04 2.15 2.26 1yc3A1 GLN 159 HB3 -0.05 0.02 0.20 -0.04 2.02 2.14 1yc3A1 GLN 159 HG2 0.01 -0.10 -0.20 -0.04 2.40 2.08 1yc3A1 GLN 159 HG3 0.04 0.06 -0.11 -0.04 2.39 2.34 1yc3A1 GLN 159 HE21 0.01 0.50 -0.19 -0.04 6.97 7.24 1yc3A1 GLN 159 HE22 0.02 -0.15 -0.26 -0.04 7.69 7.26 1yc3A1 TYR 160 H 0.22 0.63 0.50 -0.55 8.29 9.09 1yc3A1 TYR 160 HA 0.06 0.14 1.32 -0.75 4.56 5.32 1yc3A1 TYR 160 HB2 0.06 -0.00 0.06 -0.04 3.06 3.14 1yc3A1 TYR 160 HB3 0.10 0.01 0.04 -0.04 2.98 3.09 1yc3A1 TYR 160 HD2 0.06 0.14 -0.20 -0.04 7.15 7.11 1yc3A1 TYR 160 HE2 0.04 -0.05 -0.02 -0.04 6.85 6.77 1yc3A1 ALA 161 H 0.24 0.73 0.38 -0.55 8.40 9.21 1yc3A1 ALA 161 HA 0.20 0.30 1.22 -0.75 4.34 5.31 1yc3A1 ALA 161 HB3 0.13 -0.02 -0.03 -0.04 1.41 1.46 1yc3A1 TRP 162 H 0.37 0.92 0.47 -0.55 7.97 9.18 1yc3A1 TRP 162 HA 0.14 0.35 1.01 -0.75 4.62 5.37 1yc3A1 TRP 162 HB2 -0.02 -0.06 0.05 -0.04 3.23 3.16 1yc3A1 TRP 162 HB3 0.01 -0.06 0.24 -0.04 3.23 3.37 1yc3A1 TRP 162 HD1 -0.29 -0.08 -0.15 -0.04 7.22 6.66 1yc3A1 TRP 162 HE1 -1.69 0.26 -0.02 -0.04 10.20 8.71 1yc3A1 TRP 162 HE3 0.15 -0.16 -0.47 -0.04 7.59 7.06 1yc3A1 TRP 162 HZ2 0.30 0.08 -0.07 -0.04 7.44 7.71 1yc3A1 TRP 162 HZ3 0.38 0.04 -0.11 -0.04 7.13 7.41 1yc3A1 TRP 162 HH2 0.68 -0.03 -0.10 -0.04 7.19 7.70 1yc3A1 GLU 163 H -0.34 0.52 0.42 -0.55 8.60 8.65 1yc3A1 GLU 163 HA 0.26 0.27 0.87 -0.75 4.29 4.93 1yc3A1 GLU 163 HB2 0.11 0.01 -0.19 -0.04 2.09 1.98 1yc3A1 GLU 163 HB3 -0.02 -0.06 0.02 -0.04 1.99 1.89 1yc3A1 GLU 163 HG2 0.03 -0.05 -0.12 -0.04 2.34 2.15 1yc3A1 GLU 163 HG3 0.16 0.14 0.03 -0.04 2.34 2.63 1yc3A1 SER 164 H 0.13 0.63 0.37 -0.55 8.46 9.04 1yc3A1 SER 164 HA -0.05 0.12 0.69 -0.75 4.49 4.49 1yc3A1 SER 164 HB2 -0.47 0.06 0.04 -0.04 3.95 3.54 1yc3A1 SER 164 HB3 0.29 -0.02 0.07 -0.04 3.93 4.23 1yc3A1 SER 165 H 0.09 0.29 0.20 -0.55 8.46 8.49 1yc3A1 SER 165 HA 0.24 0.26 0.98 -0.75 4.49 5.22 1yc3A1 SER 165 HB2 0.06 0.01 0.07 -0.04 3.95 4.04 1yc3A1 SER 165 HB3 0.08 0.07 0.21 -0.04 3.93 4.25 1yc3A1 ALA 166 H 0.17 -0.04 -0.14 -0.55 8.40 7.85 1yc3A1 ALA 166 HA 0.02 -0.02 0.28 -0.75 4.34 3.86 1yc3A1 ALA 166 HB3 -0.19 0.09 0.19 -0.04 1.41 1.46 1yc3A1 GLY 167 H -0.00 0.17 0.17 -0.55 8.43 8.21 1yc3A1 GLY 167 HA2 0.03 0.04 0.37 -0.51 4.01 3.94 1yc3A1 GLY 167 HA3 0.04 0.16 0.52 -0.51 4.01 4.22 1yc3A1 GLY 168 H 0.14 -0.01 -0.27 -0.55 8.43 7.75 1yc3A1 GLY 168 HA2 0.25 -0.06 0.31 -0.51 4.01 3.99 1yc3A1 GLY 168 HA3 0.11 0.18 0.50 -0.51 4.01 4.29 1yc3A1 SER 169 H 0.17 0.35 -0.24 -0.55 8.46 8.20 1yc3A1 SER 169 HA -0.25 0.05 0.81 -0.75 4.49 4.35 1yc3A1 SER 169 HB2 -0.23 0.16 0.09 -0.04 3.95 3.93 1yc3A1 SER 169 HB3 -0.08 -0.02 -0.20 -0.04 3.93 3.59 1yc3A1 PHE 170 H -0.62 0.71 0.41 -0.55 8.34 8.29 1yc3A1 PHE 170 HA -0.40 0.19 0.96 -0.75 4.62 4.61 1yc3A1 PHE 170 HB2 -1.44 0.06 0.11 -0.04 3.15 1.84 1yc3A1 PHE 170 HB3 -0.81 -0.06 -0.15 -0.04 3.06 2.00 1yc3A1 PHE 170 HD2 -1.10 0.00 -0.30 -0.04 7.28 5.83 1yc3A1 PHE 170 HE2 -0.14 -0.09 -0.25 -0.04 7.38 6.86 1yc3A1 PHE 170 HZ -0.22 -0.03 -0.12 -0.04 7.32 6.92 1yc3A1 THR 171 H -0.21 0.53 0.47 -0.55 8.28 8.52 1yc3A1 THR 171 HA -0.07 0.35 1.38 -0.75 4.39 5.30 1yc3A1 THR 171 HB -0.01 0.01 0.06 -0.04 4.32 4.34 1yc3A1 THR 171 HG23 -0.09 -0.01 -0.13 -0.04 1.22 0.95 1yc3A1 VAL 172 H 0.14 0.60 0.47 -0.55 8.24 8.90 1yc3A1 VAL 172 HA 0.22 0.40 1.03 -0.75 4.13 5.02 1yc3A1 VAL 172 HB 0.33 -0.04 0.09 -0.04 2.12 2.45 1yc3A1 VAL 172 HG13 0.16 -0.01 -0.07 -0.04 0.97 1.00 1yc3A1 VAL 172 HG23 0.37 -0.02 -0.19 -0.04 0.95 1.08 1yc3A1 ARG 173 H 0.24 0.51 0.38 -0.55 8.46 9.04 1yc3A1 ARG 173 HA 0.16 0.09 0.63 -0.75 4.34 4.47 1yc3A1 ARG 173 HB2 0.07 0.16 0.20 -0.04 1.90 2.29 1yc3A1 ARG 173 HB3 0.08 -0.03 -0.13 -0.04 1.80 1.68 1yc3A1 ARG 173 HG2 0.12 0.01 -0.05 -0.04 1.67 1.70 1yc3A1 ARG 173 HG3 0.08 0.15 -0.33 -0.04 1.67 1.52 1yc3A1 ARG 173 HD2 0.06 -0.05 -0.11 -0.04 3.22 3.07 1yc3A1 ARG 173 HD3 0.04 0.04 -0.09 -0.04 3.22 3.17 1yc3A1 THR 174 H 0.07 0.15 0.21 -0.55 8.28 8.16 1yc3A1 THR 174 HA -0.35 0.12 0.69 -0.75 4.39 4.10 1yc3A1 THR 174 HB -0.20 0.10 0.11 -0.04 4.32 4.30 1yc3A1 THR 174 HG23 -0.15 -0.02 0.07 -0.04 1.22 1.09 1yc3A1 ASP 175 H -0.11 0.64 0.30 -0.55 8.40 8.68 1yc3A1 ASP 175 HA 0.03 0.04 0.58 -0.75 4.63 4.52 1yc3A1 ASP 175 HB2 0.06 -0.02 -0.30 -0.04 2.71 2.41 1yc3A1 ASP 175 HB3 -0.00 0.06 -0.12 -0.04 2.70 2.59 1yc3A1 THR 176 H 0.02 0.12 0.14 -0.55 8.28 8.01 1yc3A1 THR 176 HA -0.01 0.18 0.60 -0.75 4.39 4.41 1yc3A1 THR 176 HB 0.00 0.02 0.11 -0.04 4.32 4.41 1yc3A1 THR 176 HG23 0.00 0.02 -0.01 -0.04 1.22 1.19 1yc3A1 GLY 177 H 0.02 -0.09 -0.29 -0.55 8.43 7.52 1yc3A1 GLY 177 HA2 0.01 0.10 0.35 -0.51 4.01 3.97 1yc3A1 GLY 177 HA3 0.02 -0.03 0.23 -0.51 4.01 3.72 1yc3A1 GLU 178 H 0.01 0.03 0.05 -0.55 8.60 8.14 1yc3A1 GLU 178 HA -0.00 0.11 0.40 -0.75 4.29 4.05 1yc3A1 GLU 178 HB2 -0.00 -0.04 0.09 -0.04 2.09 2.10 1yc3A1 GLU 178 HB3 0.00 -0.08 0.08 -0.04 1.99 1.95 1yc3A1 GLU 178 HG2 -0.01 0.20 -0.21 -0.04 2.34 2.28 1yc3A1 GLU 178 HG3 -0.01 0.01 -0.00 -0.04 2.34 2.30 1yc3A1 PRO 179 HA -0.00 0.01 0.37 -0.51 4.44 4.30 1yc3A1 PRO 179 HB2 -0.01 -0.00 -0.09 -0.04 2.28 2.14 1yc3A1 PRO 179 HB3 -0.01 0.04 0.06 -0.04 2.02 2.07 1yc3A1 PRO 179 HG2 -0.01 -0.00 0.05 -0.04 2.03 2.03 1yc3A1 PRO 179 HG3 -0.01 0.11 0.08 -0.04 2.03 2.17 1yc3A1 PRO 179 HD2 -0.01 0.05 0.14 -0.04 3.68 3.82 1yc3A1 PRO 179 HD3 -0.00 0.11 0.22 -0.04 3.65 3.94 1yc3A1 MET 180 H -0.00 0.18 0.11 -0.55 8.47 8.22 1yc3A1 MET 180 HA -0.01 0.13 0.64 -0.75 4.52 4.54 1yc3A1 MET 180 HB2 0.00 0.00 -0.34 -0.04 2.15 1.78 1yc3A1 MET 180 HB3 -0.00 0.00 -0.16 -0.04 2.03 1.83 1yc3A1 MET 180 HG2 0.00 0.09 -0.25 -0.04 2.63 2.43 1yc3A1 MET 180 HG3 0.01 -0.02 -0.17 -0.04 2.56 2.34 1yc3A1 MET 180 HE3 0.02 0.02 -0.30 -0.04 2.10 1.80 1yc3A1 GLY 181 H -0.01 0.11 0.07 -0.55 8.43 8.06 1yc3A1 GLY 181 HA2 -0.01 0.04 0.41 -0.51 4.01 3.93 1yc3A1 GLY 181 HA3 -0.02 0.17 0.41 -0.51 4.01 4.06 1yc3A1 ARG 182 H -0.03 0.10 0.03 -0.55 8.46 8.02 1yc3A1 ARG 182 HA -0.03 0.12 0.52 -0.75 4.34 4.20 1yc3A1 ARG 182 HB2 -0.05 0.06 -0.29 -0.04 1.90 1.58 1yc3A1 ARG 182 HB3 -0.07 0.03 -0.09 -0.04 1.80 1.63 1yc3A1 ARG 182 HG2 -0.09 0.13 -0.19 -0.04 1.67 1.48 1yc3A1 ARG 182 HG3 -0.11 -0.16 0.05 -0.04 1.67 1.41 1yc3A1 ARG 182 HD2 -0.15 -0.14 0.01 -0.04 3.22 2.90 1yc3A1 ARG 182 HD3 -0.10 -0.00 -0.02 -0.04 3.22 3.06 1yc3A1 GLY 183 H -0.02 0.59 0.30 -0.55 8.43 8.75 1yc3A1 GLY 183 HA2 -0.05 0.01 0.10 -0.51 4.01 3.56 1yc3A1 GLY 183 HA3 -0.03 0.39 1.09 -0.51 4.01 4.94 1yc3A1 THR 184 H -0.03 0.38 0.32 -0.55 8.28 8.40 1yc3A1 THR 184 HA -0.01 0.30 1.09 -0.75 4.39 5.02 1yc3A1 THR 184 HB -0.04 -0.07 0.06 -0.04 4.32 4.22 1yc3A1 THR 184 HG23 -0.06 0.01 -0.17 -0.04 1.22 0.96 1yc3A1 LYS 185 H 0.01 0.83 0.42 -0.55 8.42 9.13 1yc3A1 LYS 185 HA 0.01 0.28 1.17 -0.75 4.32 5.03 1yc3A1 LYS 185 HB2 0.01 0.01 -0.02 -0.04 1.87 1.82 1yc3A1 LYS 185 HB3 0.02 -0.01 0.18 -0.04 1.79 1.94 1yc3A1 LYS 185 HG2 0.02 -0.06 -0.25 -0.04 1.46 1.13 1yc3A1 LYS 185 HG3 0.01 0.04 -0.14 -0.04 1.46 1.32 1yc3A1 LYS 185 HD2 0.00 -0.02 -0.12 -0.04 1.69 1.51 1yc3A1 LYS 185 HD3 -0.00 0.01 -0.10 -0.04 1.68 1.55 1yc3A1 LYS 185 HE2 0.01 0.03 -0.10 -0.04 2.99 2.89 1yc3A1 LYS 185 HE3 0.03 -0.06 -0.08 -0.04 2.99 2.84 1yc3A1 VAL 186 H 0.02 0.79 0.40 -0.55 8.24 8.90 1yc3A1 VAL 186 HA 0.05 0.24 1.15 -0.75 4.13 4.82 1yc3A1 VAL 186 HB 0.02 -0.05 0.22 -0.04 2.12 2.27 1yc3A1 VAL 186 HG13 0.05 -0.00 -0.13 -0.04 0.97 0.84 1yc3A1 VAL 186 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.83 1yc3A1 ILE 187 H 0.07 0.85 0.39 -0.55 8.25 9.01 1yc3A1 ILE 187 HA -0.05 0.16 0.96 -0.75 4.18 4.50 1yc3A1 ILE 187 HB 0.05 -0.05 0.21 -0.04 1.89 2.06 1yc3A1 ILE 187 HG12 -0.01 0.00 -0.14 -0.04 1.49 1.30 1yc3A1 ILE 187 HG13 0.03 -0.01 -0.22 -0.04 1.21 0.97 1yc3A1 ILE 187 HG23 -0.30 -0.01 -0.23 -0.04 0.93 0.35 1yc3A1 ILE 187 HD13 0.05 -0.00 -0.08 -0.04 0.88 0.81 1yc3A1 LEU 188 H -0.09 0.70 0.31 -0.55 8.37 8.74 1yc3A1 LEU 188 HA -0.06 0.18 0.92 -0.75 4.35 4.64 1yc3A1 LEU 188 HB2 -0.10 -0.06 0.25 -0.04 1.64 1.69 1yc3A1 LEU 188 HB3 -0.19 0.03 -0.04 -0.04 1.64 1.40 1yc3A1 LEU 188 HG -0.05 0.05 -0.08 -0.04 1.64 1.52 1yc3A1 LEU 188 HD13 -0.07 -0.02 -0.05 -0.04 0.93 0.75 1yc3A1 LEU 188 HD23 -0.20 0.01 -0.10 -0.04 0.89 0.57 1yc3A1 HIS 189 H 0.14 0.62 0.29 -0.55 8.41 8.92 1yc3A1 HIS 189 HA 0.00 0.18 0.69 -0.75 4.63 4.75 1yc3A1 HIS 189 HB2 0.02 -0.12 0.26 -0.04 3.26 3.37 1yc3A1 HIS 189 HB3 0.02 0.09 0.07 -0.04 3.20 3.34 1yc3A1 HIS 189 HD2 0.05 0.18 -0.21 -0.04 6.97 6.94 1yc3A1 HIS 189 HE1 0.04 -0.02 -0.10 -0.04 7.75 7.63 1yc3A1 LEU 190 H -0.00 0.54 0.32 -0.55 8.37 8.68 1yc3A1 LEU 190 HA -0.05 0.07 0.48 -0.75 4.35 4.10 1yc3A1 LEU 190 HB2 0.01 0.03 0.03 -0.04 1.64 1.68 1yc3A1 LEU 190 HB3 0.01 0.05 -0.03 -0.04 1.64 1.63 1yc3A1 LEU 190 HG -0.03 0.07 -0.04 -0.04 1.64 1.59 1yc3A1 LEU 190 HD13 0.06 0.02 -0.21 -0.04 0.93 0.77 1yc3A1 LEU 190 HD23 -0.15 -0.03 -0.15 -0.04 0.89 0.52 1yc3A1 LYS 191 H -0.01 0.71 0.37 -0.55 8.42 8.93 1yc3A1 LYS 191 HA 0.03 0.07 0.51 -0.75 4.32 4.19 1yc3A1 LYS 191 HB2 0.03 -0.04 0.03 -0.04 1.87 1.85 1yc3A1 LYS 191 HB3 0.04 -0.09 0.08 -0.04 1.79 1.77 1yc3A1 LYS 191 HG2 0.04 0.00 -0.12 -0.04 1.46 1.34 1yc3A1 LYS 191 HG3 0.01 0.02 -0.43 -0.04 1.46 1.01 1yc3A1 LYS 191 HD2 0.03 -0.06 -0.09 -0.04 1.69 1.53 1yc3A1 LYS 191 HD3 0.05 -0.02 -0.07 -0.04 1.68 1.59 1yc3A1 LYS 191 HE2 0.05 0.09 -0.30 -0.04 2.99 2.79 1yc3A1 LYS 191 HE3 -0.01 -0.21 -0.78 -0.04 2.99 1.96 1yc3A1 GLU 192 H 0.03 0.16 0.17 -0.55 8.60 8.41 1yc3A1 GLU 192 HA 0.03 0.16 0.40 -0.75 4.29 4.13 1yc3A1 GLU 192 HB2 0.02 0.00 0.01 -0.04 2.09 2.09 1yc3A1 GLU 192 HB3 0.02 0.07 0.12 -0.04 1.99 2.16 1yc3A1 GLU 192 HG2 0.02 0.05 0.07 -0.04 2.34 2.44 1yc3A1 GLU 192 HG3 0.03 -0.05 0.19 -0.04 2.34 2.47 1yc3A1 ASP 193 H 0.04 0.12 -0.18 -0.55 8.40 7.83 1yc3A1 ASP 193 HA 0.03 0.17 0.75 -0.75 4.63 4.82 1yc3A1 ASP 193 HB2 0.05 0.00 0.19 -0.04 2.71 2.91 1yc3A1 ASP 193 HB3 0.04 0.00 0.08 -0.04 2.70 2.77 1yc3A1 GLN 194 H 0.04 0.52 -0.61 -0.55 8.47 7.88 1yc3A1 GLN 194 HA 0.07 0.17 0.96 -0.75 4.36 4.81 1yc3A1 GLN 194 HB2 0.05 0.16 0.17 -0.04 2.15 2.48 1yc3A1 GLN 194 HB3 0.20 -0.09 0.22 -0.04 2.02 2.30 1yc3A1 GLN 194 HG2 0.06 -0.16 -0.26 -0.04 2.40 2.00 1yc3A1 GLN 194 HG3 0.03 0.12 0.11 -0.04 2.39 2.61 1yc3A1 GLN 194 HE21 0.12 -0.03 0.01 -0.04 6.97 7.03 1yc3A1 GLN 194 HE22 0.09 -0.02 -0.07 -0.04 7.69 7.65 1yc3A1 THR 195 H 0.01 0.28 -0.21 -0.55 8.28 7.82 1yc3A1 THR 195 HA 0.03 0.13 0.35 -0.75 4.39 4.15 1yc3A1 THR 195 HB 0.01 -0.03 0.09 -0.04 4.32 4.34 1yc3A1 THR 195 HG23 0.02 0.08 0.05 -0.04 1.22 1.32 1yc3A1 GLU 196 H -0.11 0.17 -0.40 -0.55 8.60 7.72 1yc3A1 GLU 196 HA -0.11 0.05 0.47 -0.75 4.29 3.94 1yc3A1 GLU 196 HB2 -0.24 -0.03 0.08 -0.04 2.09 1.85 1yc3A1 GLU 196 HB3 -0.18 0.05 0.08 -0.04 1.99 1.91 1yc3A1 GLU 196 HG2 -0.66 0.02 -0.05 -0.04 2.34 1.61 1yc3A1 GLU 196 HG3 -1.40 -0.01 -0.25 -0.04 2.34 0.63 1yc3A1 TYR 197 H -0.10 0.44 -0.40 -0.55 8.29 7.69 1yc3A1 TYR 197 HA 0.09 0.06 0.36 -0.75 4.56 4.32 1yc3A1 TYR 197 HB2 0.05 0.15 0.03 -0.04 3.06 3.26 1yc3A1 TYR 197 HB3 0.26 -0.03 0.10 -0.04 2.98 3.26 1yc3A1 TYR 197 HD2 0.09 0.13 -0.01 -0.04 7.15 7.32 1yc3A1 TYR 197 HE2 0.09 0.02 -0.04 -0.04 6.85 6.88 1yc3A1 LEU 198 H 0.03 0.52 -0.67 -0.55 8.37 7.70 1yc3A1 LEU 198 HA 0.08 0.18 0.90 -0.75 4.35 4.74 1yc3A1 LEU 198 HB2 0.02 0.08 -0.01 -0.04 1.64 1.70 1yc3A1 LEU 198 HB3 0.03 -0.13 0.01 -0.04 1.64 1.51 1yc3A1 LEU 198 HG 0.05 0.00 -0.16 -0.04 1.64 1.49 1yc3A1 LEU 198 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.82 1yc3A1 LEU 198 HD23 0.05 0.01 -0.31 -0.04 0.89 0.60 1yc3A1 GLU 199 H 0.00 0.47 -0.03 -0.55 8.60 8.50 1yc3A1 GLU 199 HA 0.01 0.09 0.65 -0.75 4.29 4.28 1yc3A1 GLU 199 HB2 -0.02 0.02 0.23 -0.04 2.09 2.28 1yc3A1 GLU 199 HB3 -0.01 -0.09 0.11 -0.04 1.99 1.96 1yc3A1 GLU 199 HG2 -0.02 0.08 0.11 -0.04 2.34 2.46 1yc3A1 GLU 199 HG3 -0.03 -0.01 0.09 -0.04 2.34 2.35 1yc3A1 GLU 200 H 0.01 0.20 0.19 -0.55 8.60 8.46 1yc3A1 GLU 200 HA 0.02 0.12 0.34 -0.75 4.29 4.01 1yc3A1 GLU 200 HB2 -0.00 0.05 -0.00 -0.04 2.09 2.09 1yc3A1 GLU 200 HB3 0.01 0.07 0.10 -0.04 1.99 2.13 1yc3A1 GLU 200 HG2 -0.00 -0.29 0.16 -0.04 2.34 2.18 1yc3A1 GLU 200 HG3 -0.00 0.08 0.02 -0.04 2.34 2.40 1yc3A1 ARG 201 H -0.00 0.10 -0.10 -0.55 8.46 7.91 1yc3A1 ARG 201 HA -0.01 0.11 0.44 -0.75 4.34 4.13 1yc3A1 ARG 201 HB2 -0.01 0.02 0.10 -0.04 1.90 1.98 1yc3A1 ARG 201 HB3 -0.01 -0.02 0.03 -0.04 1.80 1.76 1yc3A1 ARG 201 HG2 -0.01 -0.01 -0.11 -0.04 1.67 1.49 1yc3A1 ARG 201 HG3 -0.01 0.03 0.03 -0.04 1.67 1.68 1yc3A1 ARG 201 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.10 1yc3A1 ARG 201 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.17 1yc3A1 ARG 202 H -0.00 0.12 -0.23 -0.55 8.46 7.79 1yc3A1 ARG 202 HA 0.01 0.05 0.43 -0.75 4.34 4.08 1yc3A1 ARG 202 HB2 -0.04 -0.05 0.11 -0.04 1.90 1.87 1yc3A1 ARG 202 HB3 -0.01 0.24 0.13 -0.04 1.80 2.12 1yc3A1 ARG 202 HG2 -0.25 0.01 -0.21 -0.04 1.67 1.19 1yc3A1 ARG 202 HG3 0.07 -0.04 -0.20 -0.04 1.67 1.46 1yc3A1 ARG 202 HD2 0.01 -0.02 0.04 -0.04 3.22 3.20 1yc3A1 ARG 202 HD3 -0.07 0.01 0.00 -0.04 3.22 3.12 1yc3A1 ILE 203 H 0.04 0.52 -0.17 -0.55 8.25 8.09 1yc3A1 ILE 203 HA 0.08 0.01 0.35 -0.75 4.18 3.87 1yc3A1 ILE 203 HB 0.03 0.07 0.04 -0.04 1.89 1.99 1yc3A1 ILE 203 HG12 0.14 -0.02 -0.06 -0.04 1.49 1.51 1yc3A1 ILE 203 HG13 0.09 0.19 -0.17 -0.04 1.21 1.28 1yc3A1 ILE 203 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.72 1yc3A1 ILE 203 HD13 0.07 0.01 -0.18 -0.04 0.88 0.74 1yc3A1 LYS 204 H 0.01 0.58 -0.12 -0.55 8.42 8.34 1yc3A1 LYS 204 HA -0.02 0.02 0.46 -0.75 4.32 4.04 1yc3A1 LYS 204 HB2 -0.01 0.09 0.18 -0.04 1.87 2.09 1yc3A1 LYS 204 HB3 -0.02 -0.02 -0.00 -0.04 1.79 1.71 1yc3A1 LYS 204 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.41 1yc3A1 LYS 204 HG3 -0.01 0.10 0.07 -0.04 1.46 1.57 1yc3A1 LYS 204 HD2 -0.03 0.01 0.00 -0.04 1.69 1.63 1yc3A1 LYS 204 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.60 1yc3A1 LYS 204 HE2 -0.01 -0.05 -0.23 -0.04 2.99 2.66 1yc3A1 LYS 204 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.89 1yc3A1 GLU 205 H 0.01 0.58 -0.20 -0.55 8.60 8.44 1yc3A1 GLU 205 HA -0.01 0.01 0.38 -0.75 4.29 3.92 1yc3A1 GLU 205 HB2 0.00 0.04 0.13 -0.04 2.09 2.23 1yc3A1 GLU 205 HB3 0.02 0.18 0.24 -0.04 1.99 2.39 1yc3A1 GLU 205 HG2 0.02 -0.03 -0.25 -0.04 2.34 2.04 1yc3A1 GLU 205 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.30 1yc3A1 ILE 206 H 0.04 0.54 -0.14 -0.55 8.25 8.14 1yc3A1 ILE 206 HA 0.09 0.05 0.47 -0.75 4.18 4.04 1yc3A1 ILE 206 HB 0.08 -0.06 0.02 -0.04 1.89 1.89 1yc3A1 ILE 206 HG12 0.05 0.17 0.24 -0.04 1.49 1.91 1yc3A1 ILE 206 HG13 -0.04 -0.02 -0.06 -0.04 1.21 1.05 1yc3A1 ILE 206 HG23 0.16 0.04 0.01 -0.04 0.93 1.10 1yc3A1 ILE 206 HD13 0.09 -0.01 -0.03 -0.04 0.88 0.89 1yc3A1 VAL 207 H -0.00 0.68 -0.07 -0.55 8.24 8.30 1yc3A1 VAL 207 HA -0.02 -0.03 0.40 -0.75 4.13 3.72 1yc3A1 VAL 207 HB -0.03 0.09 0.13 -0.04 2.12 2.28 1yc3A1 VAL 207 HG13 -0.04 -0.00 -0.15 -0.04 0.97 0.74 1yc3A1 VAL 207 HG23 -0.03 0.01 -0.02 -0.04 0.95 0.88 1yc3A1 LYS 208 H -0.04 0.65 -0.19 -0.55 8.42 8.29 1yc3A1 LYS 208 HA -0.10 0.02 0.30 -0.75 4.32 3.79 1yc3A1 LYS 208 HB2 -0.06 0.03 0.10 -0.04 1.87 1.90 1yc3A1 LYS 208 HB3 -0.06 0.09 0.11 -0.04 1.79 1.89 1yc3A1 LYS 208 HG2 -0.06 -0.04 -0.03 -0.04 1.46 1.29 1yc3A1 LYS 208 HG3 -0.09 -0.00 -0.18 -0.04 1.46 1.15 1yc3A1 LYS 208 HD2 -0.14 -0.01 0.10 -0.04 1.69 1.60 1yc3A1 LYS 208 HD3 -0.08 -0.00 0.03 -0.04 1.68 1.58 1yc3A1 LYS 208 HE2 -0.06 -0.02 -0.00 -0.04 2.99 2.86 1yc3A1 LYS 208 HE3 -0.10 -0.01 0.01 -0.04 2.99 2.85 1yc3A1 LYS 209 H -0.07 0.48 -0.17 -0.55 8.42 8.11 1yc3A1 LYS 209 HA -0.17 0.05 0.49 -0.75 4.32 3.94 1yc3A1 LYS 209 HB2 -0.13 0.04 0.12 -0.04 1.87 1.86 1yc3A1 LYS 209 HB3 -0.19 -0.01 0.16 -0.04 1.79 1.70 1yc3A1 LYS 209 HG2 -0.94 -0.01 -0.21 -0.04 1.46 0.26 1yc3A1 LYS 209 HG3 -0.27 -0.01 0.05 -0.04 1.46 1.19 1yc3A1 LYS 209 HD2 -0.10 0.01 -0.02 -0.04 1.69 1.54 1yc3A1 LYS 209 HD3 -0.17 -0.05 -0.05 -0.04 1.68 1.37 1yc3A1 LYS 209 HE2 -0.21 -0.01 -0.03 -0.04 2.99 2.70 1yc3A1 LYS 209 HE3 -0.09 0.02 -0.01 -0.04 2.99 2.86 1yc3A1 HIS 210 H 0.00 0.56 -0.10 -0.55 8.41 8.33 1yc3A1 HIS 210 HA -0.03 0.24 1.04 -0.75 4.63 5.12 1yc3A1 HIS 210 HB2 -0.08 0.07 0.04 -0.04 3.26 3.26 1yc3A1 HIS 210 HB3 -0.05 -0.08 0.08 -0.04 3.20 3.11 1yc3A1 HIS 210 HD2 -0.05 0.07 0.01 -0.04 6.97 6.96 1yc3A1 HIS 210 HE1 -0.00 -0.03 -0.05 -0.04 7.75 7.63 1yc3A1 SER 211 H -0.03 0.67 0.03 -0.55 8.46 8.59 1yc3A1 SER 211 HA 0.01 0.11 0.87 -0.75 4.49 4.72 1yc3A1 SER 211 HB2 -0.03 0.08 0.13 -0.04 3.95 4.09 1yc3A1 SER 211 HB3 -0.01 -0.06 0.16 -0.04 3.93 3.99 1yc3A1 GLN 212 H -0.21 0.21 -0.14 -0.55 8.47 7.78 1yc3A1 GLN 212 HA -0.21 0.07 0.39 -0.75 4.36 3.86 1yc3A1 GLN 212 HB2 -0.39 0.29 0.16 -0.04 2.15 2.17 1yc3A1 GLN 212 HB3 -1.12 -0.05 -0.00 -0.04 2.02 0.81 1yc3A1 GLN 212 HG2 -0.28 -0.01 0.15 -0.04 2.40 2.21 1yc3A1 GLN 212 HG3 -0.23 -0.00 0.11 -0.04 2.39 2.23 1yc3A1 GLN 212 HE21 -0.25 -0.04 -0.02 -0.04 6.97 6.62 1yc3A1 GLN 212 HE22 -1.20 0.01 -0.05 -0.04 7.69 6.41 1yc3A1 PHE 213 H -0.11 0.00 -0.42 -0.55 8.34 7.25 1yc3A1 PHE 213 HA -0.01 0.31 0.81 -0.75 4.62 4.97 1yc3A1 PHE 213 HB2 -0.00 -0.02 -0.02 -0.04 3.15 3.06 1yc3A1 PHE 213 HB3 -0.01 -0.00 0.09 -0.04 3.06 3.09 1yc3A1 PHE 213 HD2 -0.01 0.04 -0.07 -0.04 7.28 7.20 1yc3A1 PHE 213 HE2 -0.01 0.01 -0.05 -0.04 7.38 7.29 1yc3A1 PHE 213 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.22 1yc3A1 ILE 214 H 0.04 0.31 -0.22 -0.55 8.25 7.83 1yc3A1 ILE 214 HA 0.09 -0.04 0.40 -0.75 4.18 3.88 1yc3A1 ILE 214 HB 0.06 0.12 0.08 -0.04 1.89 2.11 1yc3A1 ILE 214 HG12 0.04 0.08 0.08 -0.04 1.49 1.65 1yc3A1 ILE 214 HG13 0.05 -0.04 -0.03 -0.04 1.21 1.15 1yc3A1 ILE 214 HG23 0.16 -0.06 -0.09 -0.04 0.93 0.91 1yc3A1 ILE 214 HD13 0.07 -0.01 -0.06 -0.04 0.88 0.84 1yc3A1 GLY 215 H -0.00 0.05 0.14 -0.55 8.43 8.07 1yc3A1 GLY 215 HA2 -0.08 0.18 0.46 -0.51 4.01 4.05 1yc3A1 GLY 215 HA3 -0.23 -0.03 0.38 -0.51 4.01 3.62 1yc3A1 TYR 216 H 0.08 0.28 -0.45 -0.55 8.29 7.64 1yc3A1 TYR 216 HA 0.02 0.20 0.75 -0.75 4.56 4.78 1yc3A1 TYR 216 HB2 0.03 -0.11 -0.11 -0.04 3.06 2.83 1yc3A1 TYR 216 HB3 0.04 0.10 -0.05 -0.04 2.98 3.04 1yc3A1 TYR 216 HD2 0.01 0.04 -0.05 -0.04 7.15 7.11 1yc3A1 TYR 216 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 1yc3A1 PRO 217 HA 0.05 0.10 0.59 -0.51 4.44 4.67 1yc3A1 PRO 217 HB2 0.04 0.01 -0.02 -0.04 2.28 2.27 1yc3A1 PRO 217 HB3 0.04 0.03 0.10 -0.04 2.02 2.16 1yc3A1 PRO 217 HG2 0.21 -0.06 0.14 -0.04 2.03 2.28 1yc3A1 PRO 217 HG3 0.12 0.02 0.09 -0.04 2.03 2.21 1yc3A1 PRO 217 HD2 0.24 0.37 0.40 -0.04 3.68 4.64 1yc3A1 PRO 217 HD3 0.10 0.12 0.17 -0.04 3.65 4.00 1yc3A1 ILE 218 H 0.01 0.24 0.26 -0.55 8.25 8.21 1yc3A1 ILE 218 HA 0.03 0.28 1.02 -0.75 4.18 4.75 1yc3A1 ILE 218 HB -0.01 -0.01 0.12 -0.04 1.89 1.95 1yc3A1 ILE 218 HG12 0.05 -0.04 -0.09 -0.04 1.49 1.37 1yc3A1 ILE 218 HG13 0.05 0.17 -0.20 -0.04 1.21 1.18 1yc3A1 ILE 218 HG23 0.00 -0.03 -0.13 -0.04 0.93 0.73 1yc3A1 ILE 218 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 1yc3A1 THR 219 H -0.01 0.55 0.33 -0.55 8.28 8.60 1yc3A1 THR 219 HA -0.15 0.15 0.97 -0.75 4.39 4.61 1yc3A1 THR 219 HB -0.09 -0.03 0.08 -0.04 4.32 4.25 1yc3A1 THR 219 HG23 -0.76 0.01 -0.13 -0.04 1.22 0.30 1yc3A1 LEU 220 H -0.19 0.20 0.17 -0.55 8.37 7.99 1yc3A1 LEU 220 HA 0.01 0.20 1.00 -0.75 4.35 4.81 1yc3A1 LEU 220 HB2 -0.03 -0.01 0.00 -0.04 1.64 1.56 1yc3A1 LEU 220 HB3 -0.08 -0.02 0.14 -0.04 1.64 1.65 1yc3A1 LEU 220 HG -0.01 -0.01 -0.37 -0.04 1.64 1.21 1yc3A1 LEU 220 HD13 0.05 0.05 -0.05 -0.04 0.93 0.94 1yc3A1 LEU 220 HD23 -0.01 -0.03 -0.03 -0.04 0.89 0.77 1yc3A1 PHE 221 H 0.23 0.75 0.38 -0.55 8.34 9.15 1yc3A1 PHE 221 HA -0.01 0.12 0.92 -0.75 4.62 4.89 1yc3A1 PHE 221 HB2 -0.01 0.05 0.22 -0.04 3.15 3.36 1yc3A1 PHE 221 HB3 -0.01 -0.02 -0.01 -0.04 3.06 2.98 1yc3A1 PHE 221 HD2 -0.03 0.07 -0.04 -0.04 7.28 7.24 1yc3A1 PHE 221 HE2 -0.06 -0.00 -0.05 -0.04 7.38 7.22 1yc3A1 PHE 221 HZ -0.09 0.00 -0.08 -0.04 7.32 7.11 1yc3A1 VAL 222 H 0.04 0.22 0.16 -0.55 8.24 8.12 1yc3A1 VAL 222 HA 0.05 0.13 0.92 -0.75 4.13 4.49 1yc3A1 VAL 222 HB 0.01 0.04 0.17 -0.04 2.12 2.29 1yc3A1 VAL 222 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.87 1yc3A1 VAL 222 HG23 0.00 0.01 -0.15 -0.04 0.95 0.77 1yc3A1 GLU 223 H 0.04 0.20 0.13 -0.55 8.60 8.43 1yc3A1 GLU 223 HA 0.03 0.00 0.21 -0.75 4.29 3.78 1yc3A1 GLU 223 HB2 0.03 0.43 0.65 -0.04 2.09 3.16 1yc3A1 GLU 223 HB3 0.02 -0.01 0.15 -0.04 1.99 2.11 1yc3A1 GLU 223 HG2 0.02 -0.06 -0.03 -0.04 2.34 2.23 1yc3A1 GLU 223 HG3 0.02 0.03 -0.17 -0.04 2.34 2.17