============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 9 0.840 286.623 89.272 139.900 -99.200 -91.000 PHE 21 1.000 262.431 79.692 147.348 -99.200 -91.000 TYR 28 0.840 250.446 72.255 164.086 -99.200 -91.000 HIS 44 0.900 265.107 83.777 132.796 -99.200 -91.000 PHE 57 1.000 246.727 77.545 136.181 -99.200 -91.000 PHE 64 1.000 249.732 77.225 145.951 -99.200 -91.000 PHE 69 1.000 266.848 77.570 145.442 -99.200 -91.000 PHE 71 1.000 269.686 82.312 143.604 -99.200 -91.000 HIS 72 0.900 274.167 78.244 136.811 -99.200 -91.000 PHE 86 1.000 285.775 91.235 122.677 -99.200 -91.000 HIS 97 0.900 270.360 67.779 143.810 -99.200 -91.000 HIS 101 0.900 262.787 67.283 150.039 -99.200 -91.000 PHE 103 1.000 259.293 74.533 142.392 -99.200 -91.000 TRP 106 1.040 253.932 69.832 154.196 -99.200 -91.000 TRP6 106 1.020 253.388 69.879 156.490 -99.200 -91.000 PHE 115 1.000 242.221 68.290 143.593 -99.200 -91.000 TRP 117 1.040 252.951 72.371 144.450 -99.200 -91.000 TRP6 117 1.020 253.172 74.716 144.035 -99.200 -91.000 TYR 121 0.840 253.889 68.197 140.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yl3P1 SER 9 HA 0.04 -0.03 0.12 -0.75 4.49 3.86 1yl3P1 SER 9 HB2 0.04 -0.02 0.02 -0.04 3.95 3.95 1yl3P1 SER 9 HB3 0.06 -0.02 0.08 -0.04 3.93 4.01 1yl3P1 ILE 10 H 0.02 0.09 0.07 -0.55 8.25 7.89 1yl3P1 ILE 10 HA 0.02 -0.02 0.32 -0.75 4.18 3.75 1yl3P1 ILE 10 HB 0.01 0.01 0.10 -0.04 1.89 1.97 1yl3P1 ILE 10 HG12 0.01 -0.05 -0.06 -0.04 1.49 1.34 1yl3P1 ILE 10 HG13 0.00 0.06 -0.46 -0.04 1.21 0.76 1yl3P1 ILE 10 HG23 0.01 -0.00 0.10 -0.04 0.93 0.99 1yl3P1 ILE 10 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.81 1yl3P1 LYS 11 H 0.03 0.19 0.21 -0.55 8.42 8.29 1yl3P1 LYS 11 HA 0.01 0.15 0.79 -0.75 4.32 4.51 1yl3P1 LYS 11 HB2 0.09 -0.04 -0.01 -0.04 1.87 1.88 1yl3P1 LYS 11 HB3 0.21 -0.08 0.17 -0.04 1.79 2.05 1yl3P1 LYS 11 HG2 0.10 0.32 -0.45 -0.04 1.46 1.39 1yl3P1 LYS 11 HG3 0.21 -0.14 -0.05 -0.04 1.46 1.44 1yl3P1 LYS 11 HD2 0.19 -0.22 0.06 -0.04 1.69 1.68 1yl3P1 LYS 11 HD3 0.02 0.37 0.43 -0.04 1.68 2.46 1yl3P1 LYS 11 HE2 0.13 0.31 -0.05 -0.04 2.99 3.33 1yl3P1 LYS 11 HE3 0.33 -0.15 -0.03 -0.04 2.99 3.10 1yl3P1 PRO 12 HA 0.02 0.10 0.43 -0.51 4.44 4.48 1yl3P1 PRO 12 HB2 0.08 0.01 0.09 -0.04 2.28 2.42 1yl3P1 PRO 12 HB3 0.05 0.03 0.20 -0.04 2.02 2.25 1yl3P1 PRO 12 HG2 0.13 -0.05 0.35 -0.04 2.03 2.42 1yl3P1 PRO 12 HG3 -0.01 0.42 0.37 -0.04 2.03 2.76 1yl3P1 PRO 12 HD2 0.21 0.12 0.24 -0.04 3.68 4.21 1yl3P1 PRO 12 HD3 -0.07 0.22 0.26 -0.04 3.65 4.02 1yl3P1 THR 15 H 0.03 0.07 0.16 -0.55 8.28 7.99 1yl3P1 THR 15 HA 0.01 0.21 0.51 -0.75 4.39 4.37 1yl3P1 THR 15 HB 0.04 -0.15 0.20 -0.04 4.32 4.37 1yl3P1 THR 15 HG23 0.07 -0.00 -0.25 -0.04 1.22 1.00 1yl3P1 ARG 16 H 0.03 0.09 -0.16 -0.55 8.46 7.87 1yl3P1 ARG 16 HA -0.09 0.14 0.40 -0.75 4.34 4.05 1yl3P1 ARG 16 HB2 0.03 -0.11 -0.25 -0.04 1.90 1.52 1yl3P1 ARG 16 HB3 -0.32 0.00 0.04 -0.04 1.80 1.48 1yl3P1 ARG 16 HG2 -0.20 0.06 0.33 -0.04 1.67 1.82 1yl3P1 ARG 16 HG3 -0.18 0.11 0.12 -0.04 1.67 1.69 1yl3P1 ARG 16 HD2 -0.54 0.04 0.04 -0.04 3.22 2.72 1yl3P1 ARG 16 HD3 -1.94 -0.04 -0.00 -0.04 3.22 1.20 1yl3P1 ARG 17 H 0.00 0.28 0.08 -0.55 8.46 8.27 1yl3P1 ARG 17 HA 0.06 0.12 0.43 -0.75 4.34 4.19 1yl3P1 ARG 17 HB2 0.04 0.09 0.18 -0.04 1.90 2.17 1yl3P1 ARG 17 HB3 0.05 0.04 0.21 -0.04 1.80 2.05 1yl3P1 ARG 17 HG2 0.01 0.00 0.09 -0.04 1.67 1.73 1yl3P1 ARG 17 HG3 0.02 0.08 0.07 -0.04 1.67 1.80 1yl3P1 ARG 17 HD2 0.04 0.07 0.03 -0.04 3.22 3.33 1yl3P1 ARG 17 HD3 0.02 -0.26 0.02 -0.04 3.22 2.95 1yl3P1 GLU 18 H 0.21 -0.55 -0.42 -0.55 8.60 7.29 1yl3P1 GLU 18 HA 0.09 0.39 0.59 -0.75 4.29 4.60 1yl3P1 GLU 18 HB2 0.41 -0.03 -0.15 -0.04 2.09 2.29 1yl3P1 GLU 18 HB3 0.10 0.04 0.11 -0.04 1.99 2.20 1yl3P1 GLU 18 HG2 0.09 0.15 -0.12 -0.04 2.34 2.42 1yl3P1 GLU 18 HG3 0.12 -0.27 -0.81 -0.04 2.34 1.35 1yl3P1 TYR 19 H 0.31 -0.35 -0.04 -0.55 8.29 7.66 1yl3P1 TYR 19 HA 0.01 0.27 0.89 -0.75 4.56 4.97 1yl3P1 TYR 19 HB2 0.01 -0.06 0.02 -0.04 3.06 2.98 1yl3P1 TYR 19 HB3 0.01 0.06 -0.05 -0.04 2.98 2.96 1yl3P1 TYR 19 HD2 0.01 -0.14 -0.18 -0.04 7.15 6.79 1yl3P1 TYR 19 HE2 0.01 0.01 -0.07 -0.04 6.85 6.76 1yl3P1 ILE 20 H 0.11 0.25 0.13 -0.55 8.25 8.19 1yl3P1 ILE 20 HA 0.07 0.16 0.49 -0.75 4.18 4.14 1yl3P1 ILE 20 HB 0.03 0.13 -0.26 -0.04 1.89 1.75 1yl3P1 ILE 20 HG12 0.04 -0.15 0.25 -0.04 1.49 1.59 1yl3P1 ILE 20 HG13 0.05 -0.09 0.10 -0.04 1.21 1.24 1yl3P1 ILE 20 HG23 0.04 0.04 0.00 -0.04 0.93 0.97 1yl3P1 ILE 20 HD13 0.03 0.09 0.14 -0.04 0.88 1.10 1yl3P1 SER 21 H 0.05 0.08 -0.04 -0.55 8.46 8.01 1yl3P1 SER 21 HA 0.02 0.16 0.36 -0.75 4.49 4.27 1yl3P1 SER 21 HB2 0.00 0.00 -0.05 -0.04 3.95 3.86 1yl3P1 SER 21 HB3 0.01 0.13 -0.08 -0.04 3.93 3.95 1yl3P1 GLY 22 H 0.03 0.32 -0.23 -0.55 8.43 8.01 1yl3P1 GLY 22 HA2 0.04 0.10 0.72 -0.51 4.01 4.36 1yl3P1 GLY 22 HA3 0.06 -0.49 -0.05 -0.51 4.01 3.01 1yl3P1 ILE 23 H 0.02 0.07 0.09 -0.55 8.25 7.87 1yl3P1 ILE 23 HA 0.01 0.01 0.36 -0.75 4.18 3.81 1yl3P1 ILE 23 HB 0.01 0.09 0.59 -0.04 1.89 2.54 1yl3P1 ILE 23 HG12 0.03 -0.12 0.03 -0.04 1.49 1.39 1yl3P1 ILE 23 HG13 0.04 -0.08 -0.71 -0.04 1.21 0.42 1yl3P1 ILE 23 HG23 0.01 -0.01 0.06 -0.04 0.93 0.94 1yl3P1 ILE 23 HD13 0.04 -0.02 0.20 -0.04 0.88 1.06 1yl3P1 PRO 24 HA -0.04 0.32 0.86 -0.51 4.44 5.07 1yl3P1 PRO 24 HB2 -0.09 -0.31 0.26 -0.04 2.28 2.11 1yl3P1 PRO 24 HB3 -0.05 0.13 -0.02 -0.04 2.02 2.03 1yl3P1 PRO 24 HG2 -0.21 0.02 0.15 -0.04 2.03 1.95 1yl3P1 PRO 24 HG3 -0.12 0.16 0.08 -0.04 2.03 2.11 1yl3P1 PRO 24 HD2 -0.07 0.18 0.17 -0.04 3.68 3.92 1yl3P1 PRO 24 HD3 -0.03 -0.03 0.12 -0.04 3.65 3.67 1yl3P1 GLY 25 H -0.12 -0.74 0.36 -0.55 8.43 7.38 1yl3P1 GLY 25 HA2 -0.10 0.14 0.34 -0.51 4.01 3.88 1yl3P1 GLY 25 HA3 -0.06 0.08 0.41 -0.51 4.01 3.93 1yl3P1 LYS 26 H -0.16 -0.35 0.25 -0.55 8.42 7.60 1yl3P1 LYS 26 HA -0.12 0.01 0.32 -0.75 4.32 3.78 1yl3P1 LYS 26 HB2 -0.14 0.04 0.19 -0.04 1.87 1.93 1yl3P1 LYS 26 HB3 -0.46 0.03 0.09 -0.04 1.79 1.41 1yl3P1 LYS 26 HG2 -0.25 -0.03 -0.66 -0.04 1.46 0.49 1yl3P1 LYS 26 HG3 -0.06 -0.02 -0.26 -0.04 1.46 1.08 1yl3P1 LYS 26 HD2 0.08 -0.05 -0.00 -0.04 1.69 1.68 1yl3P1 LYS 26 HD3 -1.21 0.07 -0.17 -0.04 1.68 0.34 1yl3P1 LYS 26 HE2 0.00 -0.02 -0.15 -0.04 2.99 2.78 1yl3P1 LYS 26 HE3 0.14 -0.06 -0.09 -0.04 2.99 2.95 1yl3P1 GLY 27 H -0.05 -0.20 -1.05 -0.55 8.43 6.58 1yl3P1 GLY 27 HA2 -0.01 -0.03 0.37 -0.51 4.01 3.83 1yl3P1 GLY 27 HA3 -0.01 -0.04 0.29 -0.51 4.01 3.74 1yl3P1 ILE 28 H 0.02 0.02 0.04 -0.55 8.25 7.77 1yl3P1 ILE 28 HA 0.05 0.17 0.76 -0.75 4.18 4.41 1yl3P1 ILE 28 HB 0.07 -0.12 0.12 -0.04 1.89 1.93 1yl3P1 ILE 28 HG12 0.06 0.35 -0.13 -0.04 1.49 1.74 1yl3P1 ILE 28 HG13 0.01 -0.08 -0.65 -0.04 1.21 0.45 1yl3P1 ILE 28 HG23 0.07 0.01 0.05 -0.04 0.93 1.01 1yl3P1 ILE 28 HD13 0.11 -0.04 -0.01 -0.04 0.88 0.90 1yl3P1 ALA 29 H 0.07 0.17 0.07 -0.55 8.40 8.16 1yl3P1 ALA 29 HA 0.04 0.06 0.48 -0.75 4.34 4.18 1yl3P1 ALA 29 HB3 0.03 0.04 0.07 -0.04 1.41 1.52 1yl3P1 GLN 30 H 0.08 0.02 0.05 -0.55 8.47 8.08 1yl3P1 GLN 30 HA 0.17 0.02 0.30 -0.75 4.36 4.09 1yl3P1 GLN 30 HB2 0.08 0.10 -0.07 -0.04 2.15 2.23 1yl3P1 GLN 30 HB3 0.11 -0.21 0.24 -0.04 2.02 2.12 1yl3P1 GLN 30 HG2 0.06 -0.00 0.09 -0.04 2.40 2.51 1yl3P1 GLN 30 HG3 0.05 0.01 -0.00 -0.04 2.39 2.40 1yl3P1 GLN 30 HE21 0.02 0.01 0.03 -0.04 6.97 6.99 1yl3P1 GLN 30 HE22 0.02 -0.00 0.03 -0.04 7.69 7.70 1yl3P1 PHE 31 H 0.25 0.00 0.18 -0.55 8.34 8.22 1yl3P1 PHE 31 HA 0.03 0.39 1.33 -0.75 4.62 5.62 1yl3P1 PHE 31 HB2 0.07 -0.08 0.10 -0.04 3.15 3.20 1yl3P1 PHE 31 HB3 0.06 -0.03 -0.03 -0.04 3.06 3.02 1yl3P1 PHE 31 HD2 0.08 -0.05 -0.24 -0.04 7.28 7.02 1yl3P1 PHE 31 HE2 0.16 0.05 0.08 -0.04 7.38 7.63 1yl3P1 PHE 31 HZ -0.25 -0.09 0.05 -0.04 7.32 6.99 1yl3P1 LYS 32 H 0.15 0.05 0.15 -0.55 8.42 8.21 1yl3P1 LYS 32 HA 0.11 0.42 1.40 -0.75 4.32 5.49 1yl3P1 LYS 32 HB2 0.07 0.03 -0.00 -0.04 1.87 1.93 1yl3P1 LYS 32 HB3 0.11 -0.06 -0.05 -0.04 1.79 1.75 1yl3P1 LYS 32 HG2 0.06 -0.04 0.04 -0.04 1.46 1.48 1yl3P1 LYS 32 HG3 0.06 -0.03 0.22 -0.04 1.46 1.67 1yl3P1 LYS 32 HD2 0.04 0.05 -0.22 -0.04 1.69 1.52 1yl3P1 LYS 32 HD3 0.03 -0.04 -0.05 -0.04 1.68 1.58 1yl3P1 LYS 32 HE2 0.02 0.06 -0.13 -0.04 2.99 2.89 1yl3P1 LYS 32 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1yl3P1 MET 33 H 0.12 0.93 0.36 -0.55 8.47 9.33 1yl3P1 MET 33 HA -0.03 0.07 0.56 -0.75 4.52 4.36 1yl3P1 MET 33 HB2 -0.02 0.02 -0.06 -0.04 2.15 2.05 1yl3P1 MET 33 HB3 -0.01 0.05 -0.00 -0.04 2.03 2.03 1yl3P1 MET 33 HG2 -0.22 -0.01 -0.02 -0.04 2.63 2.34 1yl3P1 MET 33 HG3 -0.55 -0.00 -0.10 -0.04 2.56 1.86 1yl3P1 MET 33 HE3 -0.20 0.04 0.04 -0.04 2.10 1.94 1yl3P1 GLY 34 H -0.16 0.14 0.10 -0.55 8.43 7.97 1yl3P1 GLY 34 HA2 0.02 0.58 0.31 -0.51 4.01 4.41 1yl3P1 GLY 34 HA3 0.40 -0.03 0.58 -0.51 4.01 4.45 1yl3P1 ASN 35 H 0.08 -0.91 0.30 -0.55 8.53 7.45 1yl3P1 ASN 35 HA 0.04 0.25 0.53 -0.75 4.76 4.83 1yl3P1 ASN 35 HB2 0.01 0.10 -0.31 -0.04 2.88 2.63 1yl3P1 ASN 35 HB3 0.02 -0.05 0.02 -0.04 2.79 2.73 1yl3P1 ASN 35 HD21 -0.00 0.01 0.05 -0.04 7.03 7.04 1yl3P1 ASN 35 HD22 -0.00 0.15 0.04 -0.04 7.74 7.89 1yl3P1 ASN 36 H 0.02 0.11 0.14 -0.55 8.53 8.25 1yl3P1 ASN 36 HA 0.03 0.09 0.28 -0.75 4.76 4.40 1yl3P1 ASN 36 HB2 -0.01 0.01 0.17 -0.04 2.88 3.01 1yl3P1 ASN 36 HB3 -0.01 -0.05 0.19 -0.04 2.79 2.88 1yl3P1 ASN 36 HD21 -0.10 0.04 0.00 -0.04 7.03 6.93 1yl3P1 ASN 36 HD22 -0.04 0.00 0.06 -0.04 7.74 7.71 1yl3P1 THR 41 H -0.04 0.01 0.09 -0.55 8.28 7.78 1yl3P1 THR 41 HA 0.00 -0.06 0.36 -0.75 4.39 3.94 1yl3P1 THR 41 HB 0.16 0.53 0.04 -0.04 4.32 5.01 1yl3P1 THR 41 HG23 -0.11 -0.01 -0.32 -0.04 1.22 0.74 1yl3P1 TYR 42 H 0.27 0.03 0.12 -0.55 8.29 8.16 1yl3P1 TYR 42 HA 0.38 0.23 0.87 -0.75 4.56 5.29 1yl3P1 TYR 42 HB2 0.09 -0.01 0.09 -0.04 3.06 3.18 1yl3P1 TYR 42 HB3 0.13 0.03 0.03 -0.04 2.98 3.13 1yl3P1 TYR 42 HD2 0.07 0.01 0.03 -0.04 7.15 7.22 1yl3P1 TYR 42 HE2 0.04 0.00 -0.01 -0.04 6.85 6.84 1yl3P1 PRO 43 HA 0.06 0.28 0.86 -0.51 4.44 5.12 1yl3P1 PRO 43 HB2 -0.10 -0.02 0.15 -0.04 2.28 2.27 1yl3P1 PRO 43 HB3 0.00 0.04 0.06 -0.04 2.02 2.09 1yl3P1 PRO 43 HG2 -0.11 0.03 0.12 -0.04 2.03 2.02 1yl3P1 PRO 43 HG3 -0.01 0.05 0.09 -0.04 2.03 2.13 1yl3P1 PRO 43 HD2 0.14 -0.17 0.21 -0.04 3.68 3.81 1yl3P1 PRO 43 HD3 0.18 0.14 0.08 -0.04 3.65 4.01 1yl3P1 ALA 44 H -0.29 0.04 0.04 -0.55 8.40 7.63 1yl3P1 ALA 44 HA -0.33 -0.12 0.23 -0.75 4.34 3.37 1yl3P1 ALA 44 HB3 -0.30 0.19 0.17 -0.04 1.41 1.43 1yl3P1 GLN 45 H -0.24 0.21 0.06 -0.55 8.47 7.95 1yl3P1 GLN 45 HA -1.05 0.09 0.82 -0.75 4.36 3.46 1yl3P1 GLN 45 HB2 0.12 0.22 0.39 -0.04 2.15 2.83 1yl3P1 GLN 45 HB3 0.49 -0.10 -0.00 -0.04 2.02 2.36 1yl3P1 GLN 45 HG2 1.40 -0.01 -0.09 -0.04 2.40 3.67 1yl3P1 GLN 45 HG3 0.14 0.07 0.02 -0.04 2.39 2.58 1yl3P1 GLN 45 HE21 0.19 -0.18 0.07 -0.04 6.97 7.02 1yl3P1 GLN 45 HE22 0.27 0.13 0.07 -0.04 7.69 8.12 1yl3P1 VAL 46 H -0.22 0.29 0.41 -0.55 8.24 8.17 1yl3P1 VAL 46 HA -0.04 0.04 0.85 -0.75 4.13 4.23 1yl3P1 VAL 46 HB -0.12 0.99 0.45 -0.04 2.12 3.40 1yl3P1 VAL 46 HG13 -0.07 -0.07 0.05 -0.04 0.97 0.84 1yl3P1 VAL 46 HG23 -0.21 -0.06 0.03 -0.04 0.95 0.66 1yl3P1 GLU 47 H 0.11 0.57 0.41 -0.55 8.60 9.15 1yl3P1 GLU 47 HA 0.41 0.04 0.70 -0.75 4.29 4.68 1yl3P1 GLU 47 HB2 0.16 -0.05 -0.05 -0.04 2.09 2.11 1yl3P1 GLU 47 HB3 0.23 0.06 -0.51 -0.04 1.99 1.74 1yl3P1 GLU 47 HG2 0.08 -0.02 -0.56 -0.04 2.34 1.80 1yl3P1 GLU 47 HG3 0.07 -0.03 -0.42 -0.04 2.34 1.91 1yl3P1 ASN 48 H 0.13 0.46 0.29 -0.55 8.53 8.87 1yl3P1 ASN 48 HA 0.25 0.18 1.05 -0.75 4.76 5.49 1yl3P1 ASN 48 HB2 -1.57 0.02 0.02 -0.04 2.88 1.31 1yl3P1 ASN 48 HB3 -0.83 0.09 0.12 -0.04 2.79 2.13 1yl3P1 ASN 48 HD21 -1.11 -0.11 -0.20 -0.04 7.03 5.57 1yl3P1 ASN 48 HD22 -0.62 0.22 -0.65 -0.04 7.74 6.64 1yl3P1 VAL 49 H 0.01 0.82 0.38 -0.55 8.24 8.90 1yl3P1 VAL 49 HA -0.26 0.12 1.25 -0.75 4.13 4.49 1yl3P1 VAL 49 HB -0.08 -0.02 -0.15 -0.04 2.12 1.83 1yl3P1 VAL 49 HG13 -0.06 -0.05 -0.15 -0.04 0.97 0.66 1yl3P1 VAL 49 HG23 -0.14 0.21 0.08 -0.04 0.95 1.06 1yl3P1 VAL 50 H -0.11 0.42 0.31 -0.55 8.24 8.31 1yl3P1 VAL 50 HA -0.05 0.17 1.44 -0.75 4.13 4.93 1yl3P1 VAL 50 HB -0.08 -0.02 0.06 -0.04 2.12 2.03 1yl3P1 VAL 50 HG13 -0.05 -0.21 0.22 -0.04 0.97 0.90 1yl3P1 VAL 50 HG23 -0.23 0.05 -0.24 -0.04 0.95 0.49 1yl3P1 GLU 51 H -0.03 0.17 0.13 -0.55 8.60 8.33 1yl3P1 GLU 51 HA -0.01 0.13 0.58 -0.75 4.29 4.23 1yl3P1 GLU 51 HB2 -0.01 0.06 0.10 -0.04 2.09 2.20 1yl3P1 GLU 51 HB3 -0.02 0.11 -0.14 -0.04 1.99 1.90 1yl3P1 GLU 51 HG2 -0.01 0.05 -0.00 -0.04 2.34 2.33 1yl3P1 GLU 51 HG3 -0.02 0.05 -0.13 -0.04 2.34 2.21 1yl3P1 LYS 52 H -0.00 0.06 0.21 -0.55 8.42 8.13 1yl3P1 LYS 52 HA 0.00 0.26 0.78 -0.75 4.32 4.61 1yl3P1 LYS 52 HB2 -0.01 -0.09 0.13 -0.04 1.87 1.85 1yl3P1 LYS 52 HB3 0.00 0.07 0.09 -0.04 1.79 1.91 1yl3P1 LYS 52 HG2 -0.01 0.00 -0.12 -0.04 1.46 1.29 1yl3P1 LYS 52 HG3 -0.01 0.04 -0.04 -0.04 1.46 1.42 1yl3P1 LYS 52 HD2 0.00 0.01 0.08 -0.04 1.69 1.74 1yl3P1 LYS 52 HD3 -0.00 0.05 0.16 -0.04 1.68 1.85 1yl3P1 LYS 52 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 1yl3P1 LYS 52 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.86 1yl3P1 PRO 53 HA 0.04 0.40 1.39 -0.51 4.44 5.76 1yl3P1 PRO 53 HB2 0.03 0.04 0.07 -0.04 2.28 2.37 1yl3P1 PRO 53 HB3 0.02 0.03 -0.04 -0.04 2.02 1.99 1yl3P1 PRO 53 HG2 0.02 0.02 0.26 -0.04 2.03 2.29 1yl3P1 PRO 53 HG3 0.01 0.05 0.07 -0.04 2.03 2.13 1yl3P1 PRO 53 HD2 0.01 0.09 0.23 -0.04 3.68 3.96 1yl3P1 PRO 53 HD3 0.01 0.14 0.05 -0.04 3.65 3.81 1yl3P1 VAL 54 H 0.05 0.40 0.25 -0.55 8.24 8.39 1yl3P1 VAL 54 HA 0.05 0.12 0.37 -0.75 4.13 3.92 1yl3P1 VAL 54 HB 0.03 0.11 -0.36 -0.04 2.12 1.86 1yl3P1 VAL 54 HG13 0.04 -0.03 -0.45 -0.04 0.97 0.49 1yl3P1 VAL 54 HG23 0.04 -0.01 0.05 -0.04 0.95 0.99 1yl3P1 GLN 55 H 0.07 0.23 0.05 -0.55 8.47 8.26 1yl3P1 GLN 55 HA 0.18 0.09 0.29 -0.75 4.36 4.17 1yl3P1 GLN 55 HB2 0.05 -0.01 0.13 -0.04 2.15 2.28 1yl3P1 GLN 55 HB3 0.07 -0.01 -0.05 -0.04 2.02 1.99 1yl3P1 GLN 55 HG2 0.00 0.08 -0.05 -0.04 2.40 2.39 1yl3P1 GLN 55 HG3 0.16 -0.01 -0.10 -0.04 2.39 2.41 1yl3P1 GLN 55 HE21 0.04 0.01 -0.02 -0.04 6.97 6.96 1yl3P1 GLN 55 HE22 0.05 0.13 -0.05 -0.04 7.69 7.78 1yl3P1 ILE 56 H 0.11 0.80 0.56 -0.55 8.25 9.17 1yl3P1 ILE 56 HA 0.06 -0.06 0.34 -0.75 4.18 3.76 1yl3P1 ILE 56 HB 0.11 -0.14 0.19 -0.04 1.89 2.01 1yl3P1 ILE 56 HG12 0.08 0.31 0.46 -0.04 1.49 2.29 1yl3P1 ILE 56 HG13 0.04 -0.04 0.10 -0.04 1.21 1.27 1yl3P1 ILE 56 HG23 0.05 0.00 -0.08 -0.04 0.93 0.87 1yl3P1 ILE 56 HD13 0.03 -0.06 0.03 -0.04 0.88 0.84 1yl3P1 ARG 57 H 0.04 0.10 0.16 -0.55 8.46 8.22 1yl3P1 ARG 57 HA 0.11 0.12 0.42 -0.75 4.34 4.23 1yl3P1 ARG 57 HB2 -0.00 -0.01 0.21 -0.04 1.90 2.05 1yl3P1 ARG 57 HB3 -0.06 -0.14 0.10 -0.04 1.80 1.66 1yl3P1 ARG 57 HG2 0.03 0.08 0.06 -0.04 1.67 1.80 1yl3P1 ARG 57 HG3 0.00 0.03 0.04 -0.04 1.67 1.70 1yl3P1 ARG 57 HD2 0.03 -0.08 -0.03 -0.04 3.22 3.10 1yl3P1 ARG 57 HD3 0.10 0.04 -0.01 -0.04 3.22 3.31 1yl3P1 HIS 58 H 0.25 0.48 0.41 -0.55 8.41 9.00 1yl3P1 HIS 58 HA 0.06 0.01 0.29 -0.75 4.63 4.24 1yl3P1 HIS 58 HB2 0.03 0.10 0.20 -0.04 3.26 3.55 1yl3P1 HIS 58 HB3 0.05 0.82 0.45 -0.04 3.20 4.46 1yl3P1 HIS 58 HD2 0.02 0.05 0.04 -0.04 6.97 7.04 1yl3P1 HIS 58 HE1 0.01 0.09 0.08 -0.04 7.75 7.89 1yl3P1 ASN 59 H -1.83 0.09 0.10 -0.55 8.53 6.35 1yl3P1 ASN 59 HA -0.12 0.08 0.38 -0.75 4.76 4.35 1yl3P1 ASN 59 HB2 -0.22 0.07 0.04 -0.04 2.88 2.73 1yl3P1 ASN 59 HB3 -0.32 0.05 0.14 -0.04 2.79 2.62 1yl3P1 ASN 59 HD21 -0.10 0.01 -0.00 -0.04 7.03 6.90 1yl3P1 ASN 59 HD22 -0.10 0.06 0.03 -0.04 7.74 7.69 1yl3P1 ALA 60 H -0.29 0.00 -0.16 -0.55 8.40 7.41 1yl3P1 ALA 60 HA -0.07 -0.01 0.29 -0.75 4.34 3.80 1yl3P1 ALA 60 HB3 -0.06 0.03 0.13 -0.04 1.41 1.47 1yl3P1 LEU 61 H -0.04 0.44 -0.12 -0.55 8.37 8.10 1yl3P1 LEU 61 HA -0.02 -0.10 0.25 -0.75 4.35 3.72 1yl3P1 LEU 61 HB2 -0.01 0.00 0.04 -0.04 1.64 1.64 1yl3P1 LEU 61 HB3 0.01 -0.11 -0.03 -0.04 1.64 1.47 1yl3P1 LEU 61 HG -0.02 0.94 -0.18 -0.04 1.64 2.33 1yl3P1 LEU 61 HD13 0.08 -0.08 -0.71 -0.04 0.93 0.18 1yl3P1 LEU 61 HD23 0.01 -0.16 0.04 -0.04 0.89 0.74 1yl3P1 GLU 62 H -0.02 0.49 0.04 -0.55 8.60 8.56 1yl3P1 GLU 62 HA -0.03 -0.08 0.26 -0.75 4.29 3.69 1yl3P1 GLU 62 HB2 -0.01 -0.02 0.12 -0.04 2.09 2.14 1yl3P1 GLU 62 HB3 0.02 -0.10 0.01 -0.04 1.99 1.88 1yl3P1 GLU 62 HG2 0.04 -0.11 -0.01 -0.04 2.34 2.21 1yl3P1 GLU 62 HG3 -0.01 0.73 -0.19 -0.04 2.34 2.84 1yl3P1 ALA 63 H -0.03 0.57 -0.36 -0.55 8.40 8.03 1yl3P1 ALA 63 HA 0.02 -0.08 0.29 -0.75 4.34 3.82 1yl3P1 ALA 63 HB3 0.00 -0.00 0.10 -0.04 1.41 1.47 1yl3P1 ALA 64 H -0.01 0.35 0.12 -0.55 8.40 8.32 1yl3P1 ALA 64 HA 0.02 -0.04 0.34 -0.75 4.34 3.90 1yl3P1 ALA 64 HB3 -0.04 -0.01 0.11 -0.04 1.41 1.44 1yl3P1 ARG 65 H -0.06 0.54 -0.35 -0.55 8.46 8.04 1yl3P1 ARG 65 HA -0.08 -0.09 0.33 -0.75 4.34 3.74 1yl3P1 ARG 65 HB2 -0.12 0.22 -0.00 -0.04 1.90 1.96 1yl3P1 ARG 65 HB3 -0.10 -0.00 0.01 -0.04 1.80 1.67 1yl3P1 ARG 65 HG2 -0.68 -0.05 -0.06 -0.04 1.67 0.84 1yl3P1 ARG 65 HG3 -0.41 -0.06 -0.12 -0.04 1.67 1.04 1yl3P1 ARG 65 HD2 -0.44 -0.03 -0.14 -0.04 3.22 2.57 1yl3P1 ARG 65 HD3 -0.50 0.09 -0.06 -0.04 3.22 2.70 1yl3P1 ASN 66 H 0.03 0.77 0.30 -0.55 8.53 9.08 1yl3P1 ASN 66 HA 0.11 -0.08 0.28 -0.75 4.76 4.32 1yl3P1 ASN 66 HB2 0.05 0.06 0.11 -0.04 2.88 3.06 1yl3P1 ASN 66 HB3 0.06 -0.10 0.08 -0.04 2.79 2.79 1yl3P1 ASN 66 HD21 0.04 0.12 0.08 -0.04 7.03 7.23 1yl3P1 ASN 66 HD22 0.06 -0.08 0.05 -0.04 7.74 7.72 1yl3P1 ALA 67 H 0.12 0.62 -0.95 -0.55 8.40 7.65 1yl3P1 ALA 67 HA 0.28 -0.11 0.30 -0.75 4.34 4.07 1yl3P1 ALA 67 HB3 0.25 0.07 0.06 -0.04 1.41 1.75 1yl3P1 ALA 68 H 0.20 0.51 0.16 -0.55 8.40 8.73 1yl3P1 ALA 68 HA 0.22 -0.06 0.30 -0.75 4.34 4.05 1yl3P1 ALA 68 HB3 0.61 -0.01 0.09 -0.04 1.41 2.06 1yl3P1 ASN 69 H 0.39 0.47 -0.28 -0.55 8.53 8.56 1yl3P1 ASN 69 HA -0.05 -0.12 0.20 -0.75 4.76 4.03 1yl3P1 ASN 69 HB2 -0.03 -0.10 0.04 -0.04 2.88 2.75 1yl3P1 ASN 69 HB3 0.16 0.01 0.07 -0.04 2.79 2.99 1yl3P1 ASN 69 HD21 0.01 -0.09 -0.11 -0.04 7.03 6.81 1yl3P1 ASN 69 HD22 -0.01 -0.11 -0.76 -0.04 7.74 6.82 1yl3P1 ARG 70 H 0.19 0.72 -0.12 -0.55 8.46 8.69 1yl3P1 ARG 70 HA 0.02 -0.12 0.35 -0.75 4.34 3.83 1yl3P1 ARG 70 HB2 0.13 0.18 0.27 -0.04 1.90 2.44 1yl3P1 ARG 70 HB3 -0.10 -0.17 0.06 -0.04 1.80 1.56 1yl3P1 ARG 70 HG2 0.03 -0.19 0.03 -0.04 1.67 1.50 1yl3P1 ARG 70 HG3 0.12 0.65 0.30 -0.04 1.67 2.71 1yl3P1 ARG 70 HD2 0.22 -0.16 0.10 -0.04 3.22 3.34 1yl3P1 ARG 70 HD3 0.06 -0.12 -0.09 -0.04 3.22 3.03 1yl3P1 PHE 71 H 0.84 0.44 0.03 -0.55 8.34 9.09 1yl3P1 PHE 71 HA 0.07 -0.07 0.29 -0.75 4.62 4.16 1yl3P1 PHE 71 HB2 0.17 0.05 0.06 -0.04 3.15 3.38 1yl3P1 PHE 71 HB3 0.11 -0.10 0.10 -0.04 3.06 3.13 1yl3P1 PHE 71 HD2 0.10 0.30 -0.03 -0.04 7.28 7.61 1yl3P1 PHE 71 HE2 0.07 -0.06 -0.09 -0.04 7.38 7.25 1yl3P1 PHE 71 HZ 0.05 -0.03 -0.07 -0.04 7.32 7.23 1yl3P1 VAL 72 H 0.22 0.60 -0.50 -0.55 8.24 8.02 1yl3P1 VAL 72 HA 0.12 0.25 1.43 -0.75 4.13 5.18 1yl3P1 VAL 72 HB -0.05 -0.14 0.04 -0.04 2.12 1.94 1yl3P1 VAL 72 HG13 0.19 -0.04 -0.11 -0.04 0.97 0.97 1yl3P1 VAL 72 HG23 0.49 0.10 -0.21 -0.04 0.95 1.29 1yl3P1 GLN 73 H -0.20 0.31 0.13 -0.55 8.47 8.16 1yl3P1 GLN 73 HA -0.16 0.03 0.37 -0.75 4.36 3.84 1yl3P1 GLN 73 HB2 -0.04 0.14 0.48 -0.04 2.15 2.68 1yl3P1 GLN 73 HB3 -0.06 -0.12 0.12 -0.04 2.02 1.92 1yl3P1 GLN 73 HG2 -0.04 -0.09 -0.03 -0.04 2.40 2.20 1yl3P1 GLN 73 HG3 -0.03 0.10 -0.76 -0.04 2.39 1.67 1yl3P1 GLN 73 HE21 -0.00 -0.14 -0.00 -0.04 6.97 6.78 1yl3P1 GLN 73 HE22 0.00 0.18 -0.12 -0.04 7.69 7.71 1yl3P1 ASN 74 H -0.14 0.12 -0.21 -0.55 8.53 7.75 1yl3P1 ASN 74 HA -0.14 0.20 0.81 -0.75 4.76 4.87 1yl3P1 ASN 74 HB2 -0.04 -0.06 0.10 -0.04 2.88 2.84 1yl3P1 ASN 74 HB3 -0.05 0.12 -0.14 -0.04 2.79 2.68 1yl3P1 ASN 74 HD21 -0.01 0.04 -0.03 -0.04 7.03 6.99 1yl3P1 ASN 74 HD22 -0.04 0.03 -0.15 -0.04 7.74 7.54 1yl3P1 SER 75 H -0.02 0.13 0.05 -0.55 8.46 8.08 1yl3P1 SER 75 HA 0.02 0.03 0.31 -0.75 4.49 4.09 1yl3P1 SER 75 HB2 0.00 -0.00 0.02 -0.04 3.95 3.93 1yl3P1 SER 75 HB3 -0.00 0.02 0.10 -0.04 3.93 4.00 1yl3P1 GLY 76 H 0.06 -0.87 0.40 -0.55 8.43 7.47 1yl3P1 GLY 76 HA2 -0.04 0.16 0.22 -0.51 4.01 3.84 1yl3P1 GLY 76 HA3 -0.05 0.18 0.80 -0.51 4.01 4.43 1yl3P1 LYS 82 H 0.08 0.65 0.40 -0.55 8.42 8.99 1yl3P1 LYS 82 HA 0.09 -0.02 0.28 -0.75 4.32 3.92 1yl3P1 LYS 82 HB2 0.26 -0.13 0.34 -0.04 1.87 2.30 1yl3P1 LYS 82 HB3 0.12 0.02 -0.04 -0.04 1.79 1.85 1yl3P1 LYS 82 HG2 0.07 -0.07 -0.10 -0.04 1.46 1.31 1yl3P1 LYS 82 HG3 0.20 0.37 -0.04 -0.04 1.46 1.96 1yl3P1 LYS 82 HD2 -0.07 0.06 -0.03 -0.04 1.69 1.61 1yl3P1 LYS 82 HD3 -0.02 -0.07 -0.05 -0.04 1.68 1.50 1yl3P1 LYS 82 HE2 -0.05 -0.05 -0.08 -0.04 2.99 2.77 1yl3P1 LYS 82 HE3 -0.13 0.05 -0.09 -0.04 2.99 2.77 1yl3P1 PHE 83 H 0.19 0.45 0.24 -0.55 8.34 8.67 1yl3P1 PHE 83 HA -0.96 0.14 0.68 -0.75 4.62 3.73 1yl3P1 PHE 83 HB2 -0.12 0.41 -0.12 -0.04 3.15 3.28 1yl3P1 PHE 83 HB3 -0.02 -0.08 0.08 -0.04 3.06 3.00 1yl3P1 PHE 83 HD2 -0.14 -0.12 -0.18 -0.04 7.28 6.80 1yl3P1 PHE 83 HE2 -0.10 -0.04 -0.35 -0.04 7.38 6.85 1yl3P1 PHE 83 HZ -0.14 -0.04 -0.14 -0.04 7.32 6.96 1yl3P1 ARG 84 H 0.16 0.49 -0.10 -0.55 8.46 8.46 1yl3P1 ARG 84 HA 0.09 0.17 0.88 -0.75 4.34 4.74 1yl3P1 ARG 84 HB2 0.11 -0.04 0.07 -0.04 1.90 2.00 1yl3P1 ARG 84 HB3 0.07 -0.00 -0.01 -0.04 1.80 1.82 1yl3P1 ARG 84 HG2 0.07 0.02 0.02 -0.04 1.67 1.73 1yl3P1 ARG 84 HG3 0.04 -0.06 -0.06 -0.04 1.67 1.56 1yl3P1 ARG 84 HD2 0.03 0.01 -0.05 -0.04 3.22 3.18 1yl3P1 ARG 84 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.09 1yl3P1 ILE 85 H -0.27 0.53 0.25 -0.55 8.25 8.21 1yl3P1 ILE 85 HA 0.07 -0.03 0.88 -0.75 4.18 4.36 1yl3P1 ILE 85 HB -1.19 -0.05 -0.01 -0.04 1.89 0.59 1yl3P1 ILE 85 HG12 -0.20 0.00 -0.05 -0.04 1.49 1.19 1yl3P1 ILE 85 HG13 -0.07 0.16 -0.13 -0.04 1.21 1.12 1yl3P1 ILE 85 HG23 0.19 -0.03 -0.44 -0.04 0.93 0.61 1yl3P1 ILE 85 HD13 -0.67 -0.06 0.41 -0.04 0.88 0.52 1yl3P1 ARG 86 H 0.17 0.38 0.20 -0.55 8.46 8.67 1yl3P1 ARG 86 HA -0.09 -0.00 0.44 -0.75 4.34 3.93 1yl3P1 ARG 86 HB2 0.08 0.77 0.29 -0.04 1.90 2.99 1yl3P1 ARG 86 HB3 0.11 -0.08 0.19 -0.04 1.80 1.97 1yl3P1 ARG 86 HG2 0.13 -0.06 -0.03 -0.04 1.67 1.67 1yl3P1 ARG 86 HG3 0.08 -0.13 -0.05 -0.04 1.67 1.53 1yl3P1 ARG 86 HD2 0.15 -0.01 -0.23 -0.04 3.22 3.09 1yl3P1 ARG 86 HD3 0.11 -0.03 -0.06 -0.04 3.22 3.20 1yl3P1 LYS 87 H -0.66 0.53 0.13 -0.55 8.42 7.87 1yl3P1 LYS 87 HA -1.03 0.11 0.57 -0.75 4.32 3.22 1yl3P1 LYS 87 HB2 0.05 -0.01 -0.26 -0.04 1.87 1.60 1yl3P1 LYS 87 HB3 -0.11 -0.05 -0.16 -0.04 1.79 1.43 1yl3P1 LYS 87 HG2 0.04 0.20 -0.11 -0.04 1.46 1.56 1yl3P1 LYS 87 HG3 0.19 -0.07 -0.11 -0.04 1.46 1.43 1yl3P1 LYS 87 HD2 0.01 -0.10 -0.04 -0.04 1.69 1.51 1yl3P1 LYS 87 HD3 -0.16 0.08 0.08 -0.04 1.68 1.64 1yl3P1 LYS 87 HE2 -0.05 0.10 -0.03 -0.04 2.99 2.97 1yl3P1 LYS 87 HE3 -0.00 -0.07 -0.02 -0.04 2.99 2.85 1yl3P1 PHE 88 H -0.08 0.13 -0.03 -0.55 8.34 7.81 1yl3P1 PHE 88 HA 0.36 0.11 0.45 -0.75 4.62 4.78 1yl3P1 PHE 88 HB2 0.18 -0.03 -0.21 -0.04 3.15 3.05 1yl3P1 PHE 88 HB3 0.35 0.10 0.02 -0.04 3.06 3.50 1yl3P1 PHE 88 HD2 -0.07 0.01 -0.06 -0.04 7.28 7.12 1yl3P1 PHE 88 HE2 0.12 0.01 -0.10 -0.04 7.38 7.37 1yl3P1 PHE 88 HZ 0.04 0.06 -0.16 -0.04 7.32 7.22 1yl3P1 PRO 89 HA 0.38 -0.00 -0.04 -0.51 4.44 4.27 1yl3P1 PRO 89 HB2 0.18 0.01 -0.48 -0.04 2.28 1.95 1yl3P1 PRO 89 HB3 0.22 0.01 -0.02 -0.04 2.02 2.19 1yl3P1 PRO 89 HG2 0.05 0.01 0.18 -0.04 2.03 2.23 1yl3P1 PRO 89 HG3 0.15 0.07 0.06 -0.04 2.03 2.27 1yl3P1 PRO 89 HD2 0.37 0.12 0.08 -0.04 3.68 4.22 1yl3P1 PRO 89 HD3 0.26 0.12 0.08 -0.04 3.65 4.07 1yl3P1 PHE 90 H 0.44 0.29 0.25 -0.55 8.34 8.77 1yl3P1 PHE 90 HA 0.08 0.15 0.98 -0.75 4.62 5.07 1yl3P1 PHE 90 HB2 -0.00 0.02 0.03 -0.04 3.15 3.16 1yl3P1 PHE 90 HB3 -0.00 -0.04 0.16 -0.04 3.06 3.13 1yl3P1 PHE 90 HD2 0.06 -0.19 -0.86 -0.04 7.28 6.24 1yl3P1 PHE 90 HE2 0.11 -0.06 -0.19 -0.04 7.38 7.20 1yl3P1 PHE 90 HZ -0.01 0.00 -0.13 -0.04 7.32 7.14 1yl3P1 HIS 91 H 0.51 0.46 0.36 -0.55 8.41 9.20 1yl3P1 HIS 91 HA 0.05 0.18 0.71 -0.75 4.63 4.82 1yl3P1 HIS 91 HB2 0.04 -0.05 0.28 -0.04 3.26 3.50 1yl3P1 HIS 91 HB3 0.07 0.05 0.06 -0.04 3.20 3.34 1yl3P1 HIS 91 HD2 0.04 0.05 0.05 -0.04 6.97 7.07 1yl3P1 HIS 91 HE1 0.08 -0.15 -0.36 -0.04 7.75 7.28 1yl3P1 VAL 92 H -0.02 0.14 0.24 -0.55 8.24 8.05 1yl3P1 VAL 92 HA -0.11 0.36 1.21 -0.75 4.13 4.84 1yl3P1 VAL 92 HB -0.04 0.12 -0.22 -0.04 2.12 1.94 1yl3P1 VAL 92 HG13 -0.03 -0.04 -0.47 -0.04 0.97 0.39 1yl3P1 VAL 92 HG23 0.01 -0.05 0.01 -0.04 0.95 0.88 1yl3P1 ILE 93 H -0.07 0.55 0.42 -0.55 8.25 8.60 1yl3P1 ILE 93 HA -0.05 0.06 0.62 -0.75 4.18 4.05 1yl3P1 ILE 93 HB -0.02 0.00 -0.09 -0.04 1.89 1.75 1yl3P1 ILE 93 HG12 -0.06 -0.06 0.10 -0.04 1.49 1.43 1yl3P1 ILE 93 HG13 -0.03 0.12 0.48 -0.04 1.21 1.74 1yl3P1 ILE 93 HG23 -0.02 -0.04 0.08 -0.04 0.93 0.91 1yl3P1 ILE 93 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.79 1yl3P1 ARG 94 H -0.01 0.23 0.24 -0.55 8.46 8.36 1yl3P1 ARG 94 HA -0.00 0.18 0.93 -0.75 4.34 4.70 1yl3P1 ARG 94 HB2 -0.00 -0.01 -0.40 -0.04 1.90 1.46 1yl3P1 ARG 94 HB3 0.00 -0.07 -0.12 -0.04 1.80 1.56 1yl3P1 ARG 94 HG2 0.02 0.38 0.13 -0.04 1.67 2.15 1yl3P1 ARG 94 HG3 0.02 -0.08 -0.54 -0.04 1.67 1.03 1yl3P1 ARG 94 HD2 0.01 -0.02 -0.37 -0.04 3.22 2.80 1yl3P1 ARG 94 HD3 0.03 -0.17 -0.14 -0.04 3.22 2.90 1yl3P1 GLU 95 H 0.01 0.56 0.28 -0.55 8.60 8.91 1yl3P1 GLU 95 HA 0.01 0.08 0.35 -0.75 4.29 3.98 1yl3P1 GLU 95 HB2 0.01 -0.25 0.19 -0.04 2.09 2.00 1yl3P1 GLU 95 HB3 0.01 0.17 0.08 -0.04 1.99 2.21 1yl3P1 GLU 95 HG2 0.01 0.05 -0.19 -0.04 2.34 2.17 1yl3P1 GLU 95 HG3 0.01 0.00 -0.13 -0.04 2.34 2.18 1yl3P1 GLN 96 H 0.02 0.13 0.08 -0.55 8.47 8.16 1yl3P1 GLN 96 HA 0.03 -0.12 0.34 -0.75 4.36 3.86 1yl3P1 GLN 96 HB2 0.02 0.04 0.13 -0.04 2.15 2.29 1yl3P1 GLN 96 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1yl3P1 GLN 96 HG2 0.01 0.02 -0.19 -0.04 2.40 2.20 1yl3P1 GLN 96 HG3 0.02 -0.08 -0.04 -0.04 2.39 2.24 1yl3P1 GLN 96 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 1yl3P1 GLN 96 HE22 0.01 0.00 -0.03 -0.04 7.69 7.63 1yl3P1 ASP 97 H 0.04 -0.02 0.02 -0.55 8.40 7.90 1yl3P1 ASP 97 HA 0.02 0.05 0.37 -0.75 4.63 4.32 1yl3P1 ASP 97 HB2 0.02 0.23 0.22 -0.04 2.71 3.14 1yl3P1 ASP 97 HB3 0.04 -0.06 -0.12 -0.04 2.70 2.52 1yl3P1 GLY 98 H 0.03 0.11 0.04 -0.55 8.43 8.06 1yl3P1 GLY 98 HA2 0.02 0.11 0.40 -0.51 4.01 4.03 1yl3P1 GLY 98 HA3 0.10 0.10 0.52 -0.51 4.01 4.22 1yl3P1 ASP 99 H 0.08 -0.04 0.10 -0.55 8.40 8.00 1yl3P1 ASP 99 HA 0.04 0.31 1.00 -0.75 4.63 5.23 1yl3P1 ASP 99 HB2 0.06 -0.08 0.04 -0.04 2.71 2.69 1yl3P1 ASP 99 HB3 0.04 0.03 0.07 -0.04 2.70 2.80 1yl3P1 GLY 100 H 0.04 -0.03 0.03 -0.55 8.43 7.92 1yl3P1 GLY 100 HA2 0.02 0.11 0.32 -0.51 4.01 3.95 1yl3P1 GLY 100 HA3 0.02 0.10 0.55 -0.51 4.01 4.16 1yl3P1 MET 101 H 0.01 -0.09 0.12 -0.55 8.47 7.96 1yl3P1 MET 101 HA 0.01 0.13 0.47 -0.75 4.52 4.37 1yl3P1 MET 101 HB2 0.01 0.08 -0.26 -0.04 2.15 1.93 1yl3P1 MET 101 HB3 0.00 -0.01 -0.05 -0.04 2.03 1.93 1yl3P1 MET 101 HG2 0.00 0.02 0.11 -0.04 2.63 2.72 1yl3P1 MET 101 HG3 0.00 0.00 -0.01 -0.04 2.56 2.51 1yl3P1 MET 101 HE3 -0.00 -0.00 -0.35 -0.04 2.10 1.70 1yl3P1 ARG 102 H 0.00 -0.11 0.11 -0.55 8.46 7.90 1yl3P1 ARG 102 HA -0.01 0.17 0.49 -0.75 4.34 4.23 1yl3P1 ARG 102 HB2 -0.01 -0.14 0.18 -0.04 1.90 1.89 1yl3P1 ARG 102 HB3 -0.01 0.09 0.04 -0.04 1.80 1.87 1yl3P1 ARG 102 HG2 -0.00 0.06 0.02 -0.04 1.67 1.71 1yl3P1 ARG 102 HG3 0.00 -0.12 0.09 -0.04 1.67 1.60 1yl3P1 ARG 102 HD2 -0.00 -0.01 0.03 -0.04 3.22 3.20 1yl3P1 ARG 102 HD3 -0.00 0.04 0.01 -0.04 3.22 3.23 1yl3P1 ALA 103 H -0.03 0.01 0.04 -0.55 8.40 7.88 1yl3P1 ALA 103 HA -0.09 0.24 0.62 -0.75 4.34 4.35 1yl3P1 ALA 103 HB3 -0.12 -0.00 0.08 -0.04 1.41 1.32 1yl3P1 PRO 104 HA -0.02 -0.06 0.54 -0.51 4.44 4.39 1yl3P1 PRO 104 HB2 -0.02 0.09 -0.02 -0.04 2.28 2.30 1yl3P1 PRO 104 HB3 -0.02 0.00 -0.08 -0.04 2.02 1.88 1yl3P1 PRO 104 HG2 -0.07 0.05 0.16 -0.04 2.03 2.13 1yl3P1 PRO 104 HG3 -0.03 0.04 0.08 -0.04 2.03 2.08 1yl3P1 PRO 104 HD2 -0.08 0.04 0.28 -0.04 3.68 3.88 1yl3P1 PRO 104 HD3 -0.05 0.47 0.10 -0.04 3.65 4.14 1yl3P1 PHE 105 H 0.07 0.09 0.05 -0.55 8.34 7.99 1yl3P1 PHE 105 HA 0.00 0.07 0.31 -0.75 4.62 4.25 1yl3P1 PHE 105 HB2 0.00 -0.01 0.18 -0.04 3.15 3.28 1yl3P1 PHE 105 HB3 0.00 0.03 0.16 -0.04 3.06 3.21 1yl3P1 PHE 105 HD2 0.00 -0.00 0.03 -0.04 7.28 7.27 1yl3P1 PHE 105 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 1yl3P1 PHE 105 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 1yl3P1 GLY 106 H 0.19 0.10 -0.02 -0.55 8.43 8.15 1yl3P1 GLY 106 HA2 0.06 0.04 0.24 -0.51 4.01 3.84 1yl3P1 GLY 106 HA3 0.07 0.11 0.35 -0.51 4.01 4.03 1yl3P1 LYS 107 H 0.04 0.40 0.14 -0.55 8.42 8.44 1yl3P1 LYS 107 HA 0.02 0.12 0.84 -0.75 4.32 4.55 1yl3P1 LYS 107 HB2 0.03 0.04 -0.01 -0.04 1.87 1.89 1yl3P1 LYS 107 HB3 0.01 -0.10 -0.04 -0.04 1.79 1.62 1yl3P1 LYS 107 HG2 0.01 0.01 0.03 -0.04 1.46 1.46 1yl3P1 LYS 107 HG3 0.01 -0.06 0.04 -0.04 1.46 1.42 1yl3P1 LYS 107 HD2 0.01 0.09 0.23 -0.04 1.69 1.98 1yl3P1 LYS 107 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 1yl3P1 LYS 107 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1yl3P1 LYS 107 HE3 0.00 -0.05 0.04 -0.04 2.99 2.94 1yl3P1 SER 108 H 0.00 0.14 0.19 -0.55 8.46 8.25 1yl3P1 SER 108 HA -0.01 0.33 1.03 -0.75 4.49 5.09 1yl3P1 SER 108 HB2 -0.02 -0.00 -0.08 -0.04 3.95 3.81 1yl3P1 SER 108 HB3 0.00 0.02 -0.06 -0.04 3.93 3.85 1yl3P1 VAL 109 H -0.02 1.09 0.38 -0.55 8.24 9.14 1yl3P1 VAL 109 HA -0.05 0.03 0.41 -0.75 4.13 3.76 1yl3P1 VAL 109 HB -0.01 -0.03 -0.12 -0.04 2.12 1.92 1yl3P1 VAL 109 HG13 -0.01 0.01 0.09 -0.04 0.97 1.02 1yl3P1 VAL 109 HG23 -0.00 0.04 -0.46 -0.04 0.95 0.48 1yl3P1 GLY 110 H -0.14 0.09 0.10 -0.55 8.43 7.93 1yl3P1 GLY 110 HA2 -0.05 -0.00 0.40 -0.51 4.01 3.84 1yl3P1 GLY 110 HA3 -0.01 0.12 0.52 -0.51 4.01 4.12 1yl3P1 THR 111 H -0.40 0.08 0.19 -0.55 8.28 7.60 1yl3P1 THR 111 HA -0.02 0.49 0.93 -0.75 4.39 5.04 1yl3P1 THR 111 HB -0.13 -0.05 0.18 -0.04 4.32 4.28 1yl3P1 THR 111 HG23 0.02 -0.03 -0.19 -0.04 1.22 0.97 1yl3P1 ALA 112 H 0.16 0.53 0.31 -0.55 8.40 8.86 1yl3P1 ALA 112 HA 0.21 0.14 0.91 -0.75 4.34 4.84 1yl3P1 ALA 112 HB3 0.13 -0.01 -0.33 -0.04 1.41 1.16 1yl3P1 ALA 113 H 0.20 0.43 0.23 -0.55 8.40 8.72 1yl3P1 ALA 113 HA 0.17 0.12 0.90 -0.75 4.34 4.77 1yl3P1 ALA 113 HB3 0.24 0.06 0.06 -0.04 1.41 1.73 1yl3P1 ARG 114 H -0.01 0.17 0.10 -0.55 8.46 8.17 1yl3P1 ARG 114 HA 0.11 0.11 0.43 -0.75 4.34 4.24 1yl3P1 ARG 114 HB2 0.05 0.01 0.03 -0.04 1.90 1.95 1yl3P1 ARG 114 HB3 0.03 0.00 0.13 -0.04 1.80 1.92 1yl3P1 ARG 114 HG2 0.09 -0.02 -0.37 -0.04 1.67 1.33 1yl3P1 ARG 114 HG3 0.08 -0.01 -0.21 -0.04 1.67 1.49 1yl3P1 ARG 114 HD2 0.07 0.03 -0.05 -0.04 3.22 3.23 1yl3P1 ARG 114 HD3 0.06 -0.00 -0.05 -0.04 3.22 3.19 1yl3P1 SER 115 H 0.08 0.69 0.45 -0.55 8.46 9.14 1yl3P1 SER 115 HA 0.04 0.07 0.46 -0.75 4.49 4.30 1yl3P1 SER 115 HB2 0.02 -0.03 0.08 -0.04 3.95 3.98 1yl3P1 SER 115 HB3 0.03 0.02 0.19 -0.04 3.93 4.13 1yl3P1 HIS 116 H 0.12 0.20 0.17 -0.55 8.41 8.35 1yl3P1 HIS 116 HA 0.02 0.04 0.52 -0.75 4.63 4.45 1yl3P1 HIS 116 HB2 0.02 -0.03 0.10 -0.04 3.26 3.31 1yl3P1 HIS 116 HB3 0.02 0.07 0.12 -0.04 3.20 3.37 1yl3P1 HIS 116 HD2 0.01 -0.04 0.06 -0.04 6.97 6.95 1yl3P1 HIS 116 HE1 0.04 -0.09 0.11 -0.04 7.75 7.76 1yl3P1 GLY 117 H 0.07 0.44 -0.02 -0.55 8.43 8.37 1yl3P1 GLY 117 HA2 0.02 0.05 0.18 -0.51 4.01 3.74 1yl3P1 GLY 117 HA3 -0.01 -0.02 0.22 -0.51 4.01 3.70 1yl3P1 ALA 118 H 0.03 -0.18 -0.18 -0.55 8.40 7.52 1yl3P1 ALA 118 HA 0.00 1.21 0.73 -0.75 4.34 5.53 1yl3P1 ALA 118 HB3 -0.01 0.05 0.22 -0.04 1.41 1.63 1yl3P1 ASN 119 H 0.00 0.30 0.27 -0.55 8.53 8.56 1yl3P1 ASN 119 HA 0.11 0.02 0.24 -0.75 4.76 4.38 1yl3P1 ASN 119 HB2 0.22 -0.09 0.21 -0.04 2.88 3.18 1yl3P1 ASN 119 HB3 0.42 0.50 0.57 -0.04 2.79 4.24 1yl3P1 ASN 119 HD21 -0.03 0.01 -0.09 -0.04 7.03 6.88 1yl3P1 ASN 119 HD22 0.05 0.04 -0.04 -0.04 7.74 7.74 1yl3P1 HIS 120 H 0.25 0.15 0.12 -0.55 8.41 8.38 1yl3P1 HIS 120 HA -0.02 -0.00 0.35 -0.75 4.63 4.21 1yl3P1 HIS 120 HB2 0.03 -0.01 0.19 -0.04 3.26 3.43 1yl3P1 HIS 120 HB3 0.02 0.07 0.02 -0.04 3.20 3.27 1yl3P1 HIS 120 HD2 0.05 -0.02 0.06 -0.04 6.97 7.01 1yl3P1 HIS 120 HE1 0.05 -0.00 -0.04 -0.04 7.75 7.71 1yl3P1 ASP 121 H -0.16 0.23 0.40 -0.55 8.40 8.33 1yl3P1 ASP 121 HA -0.31 0.20 0.75 -0.75 4.63 4.51 1yl3P1 ASP 121 HB2 -0.45 -0.18 0.23 -0.04 2.71 2.28 1yl3P1 ASP 121 HB3 -0.77 0.32 0.22 -0.04 2.70 2.44 1yl3P1 PHE 122 H -0.83 0.30 0.27 -0.55 8.34 7.52 1yl3P1 PHE 122 HA -0.04 -0.04 0.99 -0.75 4.62 4.78 1yl3P1 PHE 122 HB2 -0.83 -0.01 0.01 -0.04 3.15 2.28 1yl3P1 PHE 122 HB3 0.01 0.24 0.29 -0.04 3.06 3.56 1yl3P1 PHE 122 HD2 -0.61 0.04 -0.37 -0.04 7.28 6.30 1yl3P1 PHE 122 HE2 -0.35 0.04 -0.35 -0.04 7.38 6.68 1yl3P1 PHE 122 HZ -0.24 -0.06 -0.17 -0.04 7.32 6.82 1yl3P1 ILE 123 H 0.43 0.40 0.26 -0.55 8.25 8.79 1yl3P1 ILE 123 HA 0.49 0.01 0.86 -0.75 4.18 4.79 1yl3P1 ILE 123 HB 0.20 -0.09 -0.04 -0.04 1.89 1.92 1yl3P1 ILE 123 HG12 0.23 -0.01 -0.21 -0.04 1.49 1.47 1yl3P1 ILE 123 HG13 0.19 -0.04 -0.15 -0.04 1.21 1.17 1yl3P1 ILE 123 HG23 0.40 0.03 -0.18 -0.04 0.93 1.13 1yl3P1 ILE 123 HD13 0.09 0.00 -0.10 -0.04 0.88 0.83 1yl3P1 ALA 124 H 0.16 0.60 0.25 -0.55 8.40 8.87 1yl3P1 ALA 124 HA -0.73 0.53 0.56 -0.75 4.34 3.96 1yl3P1 ALA 124 HB3 -0.65 -0.08 -0.07 -0.04 1.41 0.58 1yl3P1 TRP 125 H 0.11 0.20 0.03 -0.55 7.97 7.77 1yl3P1 TRP 125 HA -0.05 0.05 1.15 -0.75 4.62 5.02 1yl3P1 TRP 125 HB2 -0.02 -0.10 0.07 -0.04 3.23 3.14 1yl3P1 TRP 125 HB3 -0.03 0.09 0.07 -0.04 3.23 3.32 1yl3P1 TRP 125 HD1 0.03 -0.05 -0.04 -0.04 7.22 7.11 1yl3P1 TRP 125 HE1 0.04 -0.06 -0.06 -0.04 10.20 10.07 1yl3P1 TRP 125 HE3 -0.03 0.26 -0.17 -0.04 7.59 7.61 1yl3P1 TRP 125 HZ2 0.04 -0.07 -0.06 -0.04 7.44 7.31 1yl3P1 TRP 125 HZ3 -0.02 0.29 -0.95 -0.04 7.13 6.41 1yl3P1 TRP 125 HH2 0.05 0.51 -0.13 -0.04 7.19 7.58 1yl3P1 VAL 126 H -0.58 0.70 0.30 -0.55 8.24 8.12 1yl3P1 VAL 126 HA -0.06 0.11 0.45 -0.75 4.13 3.88 1yl3P1 VAL 126 HB -0.11 -0.06 -0.42 -0.04 2.12 1.49 1yl3P1 VAL 126 HG13 -0.07 -0.08 -0.27 -0.04 0.97 0.51 1yl3P1 VAL 126 HG23 0.02 0.13 0.06 -0.04 0.95 1.11 1yl3P1 ASN 127 H -0.08 0.07 0.06 -0.55 8.53 8.03 1yl3P1 ASN 127 HA -0.15 -0.02 0.51 -0.75 4.76 4.34 1yl3P1 ASN 127 HB2 -0.03 0.06 0.20 -0.04 2.88 3.06 1yl3P1 ASN 127 HB3 -0.04 0.01 0.09 -0.04 2.79 2.81 1yl3P1 ASN 127 HD21 0.07 -0.06 0.08 -0.04 7.03 7.08 1yl3P1 ASN 127 HD22 0.01 0.06 0.07 -0.04 7.74 7.85 1yl3P1 PRO 128 HA -0.09 0.20 0.71 -0.51 4.44 4.75 1yl3P1 PRO 128 HB2 -0.04 0.02 0.12 -0.04 2.28 2.34 1yl3P1 PRO 128 HB3 -0.05 0.07 -0.07 -0.04 2.02 1.94 1yl3P1 PRO 128 HG2 -0.02 0.04 0.16 -0.04 2.03 2.17 1yl3P1 PRO 128 HG3 -0.03 0.04 0.02 -0.04 2.03 2.02 1yl3P1 PRO 128 HD2 -0.04 0.10 0.06 -0.04 3.68 3.76 1yl3P1 PRO 128 HD3 -0.04 0.02 0.14 -0.04 3.65 3.74 1yl3P1 ASP 129 H -0.12 0.22 -0.16 -0.55 8.40 7.79 1yl3P1 ASP 129 HA -0.07 0.20 0.74 -0.75 4.63 4.74 1yl3P1 ASP 129 HB2 -0.06 0.07 -0.15 -0.04 2.71 2.53 1yl3P1 ASP 129 HB3 -0.10 0.03 -0.00 -0.04 2.70 2.58 1yl3P1 PRO 130 HA -0.52 0.02 0.32 -0.51 4.44 3.76 1yl3P1 PRO 130 HB2 -0.01 0.07 -0.01 -0.04 2.28 2.29 1yl3P1 PRO 130 HB3 -0.07 0.05 0.07 -0.04 2.02 2.03 1yl3P1 PRO 130 HG2 0.09 0.05 -0.04 -0.04 2.03 2.09 1yl3P1 PRO 130 HG3 0.10 0.08 0.00 -0.04 2.03 2.17 1yl3P1 PRO 130 HD2 -0.05 0.17 -0.00 -0.04 3.68 3.76 1yl3P1 PRO 130 HD3 -0.06 0.12 -0.04 -0.04 3.65 3.63 1yl3P1 ALA 131 H -0.21 0.06 -0.60 -0.55 8.40 7.10 1yl3P1 ALA 131 HA 0.13 0.06 0.34 -0.75 4.34 4.12 1yl3P1 ALA 131 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1yl3P1 VAL 132 H -0.18 0.30 -0.07 -0.55 8.24 7.74 1yl3P1 VAL 132 HA -0.03 0.04 0.30 -0.75 4.13 3.68 1yl3P1 VAL 132 HB -0.20 0.05 0.17 -0.04 2.12 2.10 1yl3P1 VAL 132 HG13 -0.52 -0.01 -0.17 -0.04 0.97 0.22 1yl3P1 VAL 132 HG23 0.06 -0.02 0.13 -0.04 0.95 1.08 1yl3P1 GLU 133 H -0.36 0.13 -0.16 -0.55 8.60 7.66 1yl3P1 GLU 133 HA -0.11 0.02 0.27 -0.75 4.29 3.71 1yl3P1 GLU 133 HB2 -0.12 0.00 0.07 -0.04 2.09 2.00 1yl3P1 GLU 133 HB3 -0.38 -0.11 0.11 -0.04 1.99 1.57 1yl3P1 GLU 133 HG2 0.00 -0.07 -0.02 -0.04 2.34 2.22 1yl3P1 GLU 133 HG3 -0.42 0.01 0.03 -0.04 2.34 1.92 1yl3P1 PHE 134 H -0.91 0.60 -0.18 -0.55 8.34 7.30 1yl3P1 PHE 134 HA 0.03 -0.05 0.36 -0.75 4.62 4.20 1yl3P1 PHE 134 HB2 0.05 0.09 0.13 -0.04 3.15 3.38 1yl3P1 PHE 134 HB3 0.03 -0.07 0.06 -0.04 3.06 3.04 1yl3P1 PHE 134 HD2 0.02 -0.04 0.03 -0.04 7.28 7.25 1yl3P1 PHE 134 HE2 0.00 -0.07 -0.14 -0.04 7.38 7.13 1yl3P1 PHE 134 HZ -0.00 -0.07 -0.11 -0.04 7.32 7.09 1yl3P1 ALA 135 H 0.13 0.58 -0.01 -0.55 8.40 8.54 1yl3P1 ALA 135 HA 0.17 -0.07 0.29 -0.75 4.34 3.97 1yl3P1 ALA 135 HB3 0.17 0.02 0.06 -0.04 1.41 1.62 1yl3P1 TRP 136 H 0.10 0.46 -0.15 -0.55 7.97 7.84 1yl3P1 TRP 136 HA -0.10 -0.06 0.27 -0.75 4.62 3.97 1yl3P1 TRP 136 HB2 -0.07 0.06 0.04 -0.04 3.23 3.22 1yl3P1 TRP 136 HB3 0.18 -0.01 -0.07 -0.04 3.23 3.29 1yl3P1 TRP 136 HD1 -0.03 -0.11 -0.15 -0.04 7.22 6.90 1yl3P1 TRP 136 HE1 -0.06 -0.23 -0.82 -0.04 10.20 9.05 1yl3P1 TRP 136 HE3 -0.14 -0.07 -0.07 -0.04 7.59 7.27 1yl3P1 TRP 136 HZ2 -0.01 0.25 0.00 -0.04 7.44 7.64 1yl3P1 TRP 136 HZ3 0.17 -0.04 -0.05 -0.04 7.13 7.17 1yl3P1 TRP 136 HH2 0.04 0.01 -0.13 -0.04 7.19 7.07 1yl3P1 ARG 137 H 0.31 0.63 -0.07 -0.55 8.46 8.77 1yl3P1 ARG 137 HA 0.19 -0.13 0.28 -0.75 4.34 3.94 1yl3P1 ARG 137 HB2 0.07 -0.15 0.13 -0.04 1.90 1.90 1yl3P1 ARG 137 HB3 0.17 0.67 0.42 -0.04 1.80 3.02 1yl3P1 ARG 137 HG2 0.04 -0.09 -0.42 -0.04 1.67 1.16 1yl3P1 ARG 137 HG3 0.03 -0.11 -0.04 -0.04 1.67 1.52 1yl3P1 ARG 137 HD2 0.11 -0.04 -0.06 -0.04 3.22 3.19 1yl3P1 ARG 137 HD3 0.04 0.03 -0.11 -0.04 3.22 3.14 1yl3P1 ARG 138 H 0.10 0.51 -0.25 -0.55 8.46 8.27 1yl3P1 ARG 138 HA -0.10 -0.11 0.42 -0.75 4.34 3.80 1yl3P1 ARG 138 HB2 -0.25 0.10 0.26 -0.04 1.90 1.97 1yl3P1 ARG 138 HB3 -0.74 -0.12 0.07 -0.04 1.80 0.96 1yl3P1 ARG 138 HG2 -0.00 -0.11 -0.02 -0.04 1.67 1.49 1yl3P1 ARG 138 HG3 0.08 0.18 -0.13 -0.04 1.67 1.76 1yl3P1 ARG 138 HD2 0.11 0.00 0.03 -0.04 3.22 3.33 1yl3P1 ARG 138 HD3 0.11 -0.04 0.01 -0.04 3.22 3.25 1yl3P1 ALA 139 H 0.02 0.39 0.14 -0.55 8.40 8.41 1yl3P1 ALA 139 HA -0.09 -0.07 0.27 -0.75 4.34 3.70 1yl3P1 ALA 139 HB3 -0.07 -0.04 0.09 -0.04 1.41 1.34 1yl3P1 TYR 140 H 0.10 0.55 -0.75 -0.55 8.29 7.64 1yl3P1 TYR 140 HA -0.16 -0.14 0.23 -0.75 4.56 3.74 1yl3P1 TYR 140 HB2 -0.06 0.65 0.27 -0.04 3.06 3.88 1yl3P1 TYR 140 HB3 -0.07 -0.04 -0.00 -0.04 2.98 2.82 1yl3P1 TYR 140 HD2 -0.06 0.05 -0.51 -0.04 7.15 6.58 1yl3P1 TYR 140 HE2 -0.05 0.12 -0.41 -0.04 6.85 6.47 1yl3P1 MET 141 H 0.10 0.46 0.19 -0.55 8.47 8.67 1yl3P1 MET 141 HA 0.02 -0.08 0.28 -0.75 4.52 3.99 1yl3P1 MET 141 HB2 -0.01 0.01 0.05 -0.04 2.15 2.16 1yl3P1 MET 141 HB3 0.01 -0.10 0.08 -0.04 2.03 1.97 1yl3P1 MET 141 HG2 0.03 0.39 0.16 -0.04 2.63 3.17 1yl3P1 MET 141 HG3 -0.00 -0.11 0.02 -0.04 2.56 2.43 1yl3P1 MET 141 HE3 -0.00 -0.03 -0.00 -0.04 2.10 2.03 1yl3P1 LYS 142 H -0.03 0.45 -0.90 -0.55 8.42 7.39 1yl3P1 LYS 142 HA -0.00 -0.15 0.34 -0.75 4.32 3.76 1yl3P1 LYS 142 HB2 -0.04 -0.17 -0.01 -0.04 1.87 1.61 1yl3P1 LYS 142 HB3 -0.07 0.47 0.04 -0.04 1.79 2.19 1yl3P1 LYS 142 HG2 -0.01 -0.09 0.18 -0.04 1.46 1.50 1yl3P1 LYS 142 HG3 -0.05 -0.23 0.25 -0.04 1.46 1.40 1yl3P1 LYS 142 HD2 0.01 0.05 -0.03 -0.04 1.69 1.67 1yl3P1 LYS 142 HD3 0.02 -0.14 0.01 -0.04 1.68 1.53 1yl3P1 LYS 142 HE2 -0.01 -0.16 -0.11 -0.04 2.99 2.66 1yl3P1 LYS 142 HE3 -0.02 0.16 -0.67 -0.04 2.99 2.42 1yl3P1 VAL 143 H -0.07 0.41 0.22 -0.55 8.24 8.25 1yl3P1 VAL 143 HA -0.04 -0.16 0.23 -0.75 4.13 3.41 1yl3P1 VAL 143 HB -0.07 -0.31 0.11 -0.04 2.12 1.80 1yl3P1 VAL 143 HG13 -0.17 0.09 0.04 -0.04 0.97 0.89 1yl3P1 VAL 143 HG23 -0.06 0.13 -0.44 -0.04 0.95 0.55 1yl3P1 THR 144 H -0.03 -0.04 0.10 -0.55 8.28 7.76 1yl3P1 THR 144 HA -0.01 0.61 1.63 -0.75 4.39 5.87 1yl3P1 THR 144 HB -0.00 0.02 0.07 -0.04 4.32 4.36 1yl3P1 THR 144 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.05 1yl3P1 PRO 145 HA -0.01 0.27 0.93 -0.51 4.44 5.12 1yl3P1 PRO 145 HB2 -0.01 -0.00 0.14 -0.04 2.28 2.37 1yl3P1 PRO 145 HB3 -0.00 0.05 0.00 -0.04 2.02 2.03 1yl3P1 PRO 145 HG2 -0.03 -0.05 0.16 -0.04 2.03 2.07 1yl3P1 PRO 145 HG3 -0.01 -0.00 0.05 -0.04 2.03 2.02 1yl3P1 PRO 145 HD2 -0.04 0.06 0.10 -0.04 3.68 3.77 1yl3P1 PRO 145 HD3 -0.01 0.05 0.15 -0.04 3.65 3.80 1yl3P1 THR 146 H -0.00 0.37 -0.11 -0.55 8.28 7.98 1yl3P1 THR 146 HA -0.00 0.10 0.32 -0.75 4.39 4.06 1yl3P1 THR 146 HB -0.01 0.05 -0.09 -0.04 4.32 4.23 1yl3P1 THR 146 HG23 -0.01 0.00 0.01 -0.04 1.22 1.18 1yl3P1 VAL 147 H -0.02 0.60 0.42 -0.55 8.24 8.70 1yl3P1 VAL 147 HA -0.02 -0.22 0.47 -0.75 4.13 3.60 1yl3P1 VAL 147 HB 0.06 0.18 -0.42 -0.04 2.12 1.91 1yl3P1 VAL 147 HG13 -0.06 -0.01 -0.24 -0.04 0.97 0.62 1yl3P1 VAL 147 HG23 -0.10 -0.05 -0.28 -0.04 0.95 0.48 1yl3P1 ASN 148 H 0.02 0.42 0.42 -0.55 8.53 8.83 1yl3P1 ASN 148 HA -0.01 0.17 0.95 -0.75 4.76 5.12 1yl3P1 ASN 148 HB2 -0.01 -0.07 -0.06 -0.04 2.88 2.69 1yl3P1 ASN 148 HB3 -0.01 0.04 0.03 -0.04 2.79 2.81 1yl3P1 ASN 148 HD21 -0.02 0.01 -0.09 -0.04 7.03 6.88 1yl3P1 ASN 148 HD22 -0.02 -0.05 -0.13 -0.04 7.74 7.49 1yl3P1 ILE 149 H -0.14 0.16 0.22 -0.55 8.25 7.95 1yl3P1 ILE 149 HA -0.59 0.11 0.65 -0.75 4.18 3.59 1yl3P1 ILE 149 HB -0.26 -0.04 0.15 -0.04 1.89 1.69 1yl3P1 ILE 149 HG12 -0.54 0.01 0.03 -0.04 1.49 0.95 1yl3P1 ILE 149 HG13 -0.75 0.02 -0.08 -0.04 1.21 0.36 1yl3P1 ILE 149 HG23 -0.65 0.00 0.03 -0.04 0.93 0.27 1yl3P1 ILE 149 HD13 -0.14 -0.00 0.13 -0.04 0.88 0.83 1yl3P1 ASP 150 H 0.06 0.62 0.39 -0.55 8.40 8.93 1yl3P1 ASP 150 HA -0.02 0.07 0.74 -0.75 4.63 4.66 1yl3P1 ASP 150 HB2 0.00 0.02 -0.08 -0.04 2.71 2.61 1yl3P1 ASP 150 HB3 -0.01 0.07 -0.27 -0.04 2.70 2.45 1yl3P1 SER 151 H 0.00 0.17 0.20 -0.55 8.46 8.28 1yl3P1 SER 151 HA 0.02 0.20 1.00 -0.75 4.49 4.95 1yl3P1 SER 151 HB2 -0.01 -0.12 0.09 -0.04 3.95 3.87 1yl3P1 SER 151 HB3 -0.01 0.60 0.21 -0.04 3.93 4.68 1yl3P1 SER 152 H 0.03 0.87 0.36 -0.55 8.46 9.18 1yl3P1 SER 152 HA 0.05 0.14 0.84 -0.75 4.49 4.77 1yl3P1 SER 152 HB2 0.13 -0.03 -0.23 -0.04 3.95 3.78 1yl3P1 SER 152 HB3 0.24 -0.01 -0.09 -0.04 3.93 4.04 1yl3P1 PRO 153 HA 0.06 -0.02 0.33 -0.51 4.44 4.30 1yl3P1 PRO 153 HB2 0.16 0.09 0.07 -0.04 2.28 2.56 1yl3P1 PRO 153 HB3 0.10 0.04 0.10 -0.04 2.02 2.21 1yl3P1 PRO 153 HG2 0.12 0.06 0.02 -0.04 2.03 2.20 1yl3P1 PRO 153 HG3 0.08 0.04 0.09 -0.04 2.03 2.19 1yl3P1 PRO 153 HD2 0.13 0.13 0.04 -0.04 3.68 3.94 1yl3P1 PRO 153 HD3 0.07 0.18 0.21 -0.04 3.65 4.06 1yl3P1 ALA 154 H 0.03 0.14 -0.15 -0.55 8.40 7.87 1yl3P1 ALA 154 HA 0.01 0.03 0.30 -0.75 4.34 3.92 1yl3P1 ALA 154 HB3 -0.00 0.04 0.16 -0.04 1.41 1.56 1yl3P1 GLY 155 H -0.01 0.38 -0.43 -0.55 8.43 7.82 1yl3P1 GLY 155 HA2 -0.01 0.04 0.24 -0.51 4.01 3.76 1yl3P1 GLY 155 HA3 -0.03 0.11 0.70 -0.51 4.01 4.29 1yl3P1 ASN 156 H -0.06 -0.12 0.07 -0.55 8.53 7.86 1yl3P1 ASN 156 HA -0.15 0.10 0.17 -0.75 4.76 4.12 1yl3P1 ASN 156 HB2 -0.07 0.21 0.15 -0.04 2.88 3.14 1yl3P1 ASN 156 HB3 -0.05 -0.07 -0.17 -0.04 2.79 2.46 1yl3P1 ASN 156 HD21 -0.09 -0.06 -0.16 -0.04 7.03 6.68 1yl3P1 ASN 156 HD22 -0.07 -0.11 -0.71 -0.04 7.74 6.81 1yl3P1 ALA 157 H -0.06 -0.03 0.07 -0.55 8.40 7.83 1yl3P1 ALA 157 HA -0.06 0.05 0.19 -0.75 4.34 3.76 1yl3P1 ALA 157 HB3 -0.08 0.08 0.29 -0.04 1.41 1.66