============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 2 1.000 -143.484 10.760 -39.001 -99.200 -91.000 PHE 6 1.000 -145.653 5.307 -35.050 -99.200 -91.000 PHE 7 1.000 -142.737 6.190 -31.009 -99.200 -91.000 PHE 8 1.000 -146.248 9.763 -26.877 -99.200 -91.000 TYR 11 0.840 -146.440 1.640 -30.605 -99.200 -91.000 TYR 13 0.840 -156.617 4.897 -30.938 -99.200 -91.000 PHE 19 1.000 -154.622 -6.444 -24.558 -99.200 -91.000 TRP 24 1.040 -161.893 -13.991 -30.662 -99.200 -91.000 TRP6 24 1.020 -163.469 -12.528 -31.646 -99.200 -91.000 TYR 27 0.840 -159.975 -18.441 -24.519 -99.200 -91.000 TYR 29 0.840 -158.461 -20.283 -34.921 -99.200 -91.000 TYR 32 0.840 -150.372 -28.623 -25.202 -99.200 -91.000 TRP 34 1.040 -154.744 -18.338 -22.187 -99.200 -91.000 TRP6 34 1.020 -155.173 -16.671 -23.836 -99.200 -91.000 PHE 54 1.000 -143.165 -9.305 -12.011 -99.200 -91.000 HIS 55 0.900 -146.664 -12.810 -10.418 -99.200 -91.000 PHE 62 1.000 -154.693 -4.049 -13.759 -99.200 -91.000 HIS 65 0.900 -149.437 2.553 -13.884 -99.200 -91.000 PHE 66 1.000 -159.376 -0.589 -14.115 -99.200 -91.000 PHE 67 1.000 -160.051 1.324 -9.494 -99.200 -91.000 PHE 83 1.000 -145.074 10.129 -0.388 -99.200 -91.000 PHE 105 1.000 -126.714 -14.356 -15.070 -99.200 -91.000 PHE 137 1.000 -137.473 13.569 -14.557 -99.200 -91.000 HIS 141 0.900 -143.780 20.052 -12.886 -99.200 -91.000 TRP 153 1.040 -151.645 10.037 -24.716 -99.200 -91.000 TRP6 153 1.020 -151.123 7.916 -23.798 -99.200 -91.000 PHE 160 1.000 -161.736 3.737 -29.465 -99.200 -91.000 HIS 161 0.900 -163.459 12.465 -27.248 -99.200 -91.000 HIS 167 0.900 -155.771 16.042 -23.435 -99.200 -91.000 PHE 173 1.000 -137.611 11.537 -24.509 -99.200 -91.000 PHE 175 1.000 -143.898 12.092 -15.973 -99.200 -91.000 HIS 178 0.900 -144.114 4.138 -17.082 -99.200 -91.000 PHE 186 1.000 -151.782 -2.777 -22.338 -99.200 -91.000 PHE 189 1.000 -151.551 -9.603 -22.344 -99.200 -91.000 PHE 191 1.000 -148.505 -11.413 -31.300 -99.200 -91.000 HIS 196 0.900 -149.188 -14.622 -16.436 -99.200 -91.000 TRP 198 1.040 -156.354 -11.623 -22.065 -99.200 -91.000 TRP6 198 1.020 -158.116 -10.043 -22.147 -99.200 -91.000 TYR 204 0.840 -160.386 -22.540 -6.167 -99.200 -91.000 TYR 209 0.840 -163.696 -26.950 -2.094 -99.200 -91.000 HIS 216 0.900 -171.233 -30.993 -24.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y5iC1 GLN 2 HA 0.12 0.00 0.18 -0.75 4.36 3.91 1y5iC1 GLN 2 HB2 0.09 0.06 0.04 -0.04 2.15 2.29 1y5iC1 GLN 2 HB3 0.11 -0.00 0.01 -0.04 2.02 2.10 1y5iC1 GLN 2 HG2 0.08 0.06 -0.04 -0.04 2.40 2.46 1y5iC1 GLN 2 HG3 0.10 -0.01 -0.21 -0.04 2.39 2.23 1y5iC1 GLN 2 HE21 0.07 0.02 -0.06 -0.04 6.97 6.96 1y5iC1 GLN 2 HE22 0.07 0.03 -0.04 -0.04 7.69 7.72 1y5iC1 PHE 3 H 0.26 0.26 0.12 -0.55 8.34 8.43 1y5iC1 PHE 3 HA 0.08 0.10 0.50 -0.75 4.62 4.55 1y5iC1 PHE 3 HB2 0.04 0.06 0.12 -0.04 3.15 3.33 1y5iC1 PHE 3 HB3 0.05 -0.01 0.18 -0.04 3.06 3.24 1y5iC1 PHE 3 HD2 0.02 -0.01 -0.04 -0.04 7.28 7.21 1y5iC1 PHE 3 HE2 -0.08 0.03 -0.03 -0.04 7.38 7.25 1y5iC1 PHE 3 HZ -0.14 0.03 -0.03 -0.04 7.32 7.14 1y5iC1 LEU 4 H 0.29 0.20 0.01 -0.55 8.37 8.32 1y5iC1 LEU 4 HA -0.02 0.07 0.39 -0.75 4.35 4.05 1y5iC1 LEU 4 HB2 0.26 0.04 0.04 -0.04 1.64 1.93 1y5iC1 LEU 4 HB3 0.41 0.04 0.01 -0.04 1.64 2.06 1y5iC1 LEU 4 HG 0.34 -0.03 0.07 -0.04 1.64 1.97 1y5iC1 LEU 4 HD13 0.22 0.02 0.01 -0.04 0.93 1.14 1y5iC1 LEU 4 HD23 0.22 0.01 -0.00 -0.04 0.89 1.08 1y5iC1 ASN 5 H 0.18 0.11 -0.52 -0.55 8.53 7.76 1y5iC1 ASN 5 HA 0.40 0.06 0.35 -0.75 4.76 4.82 1y5iC1 ASN 5 HB2 0.18 0.00 0.02 -0.04 2.88 3.05 1y5iC1 ASN 5 HB3 0.15 0.19 0.04 -0.04 2.79 3.13 1y5iC1 ASN 5 HD21 0.07 0.08 -0.16 -0.04 7.03 6.98 1y5iC1 ASN 5 HD22 0.10 0.02 -0.09 -0.04 7.74 7.72 1y5iC1 MET 6 H 0.08 0.51 -0.17 -0.55 8.47 8.34 1y5iC1 MET 6 HA 0.13 0.01 0.42 -0.75 4.52 4.32 1y5iC1 MET 6 HB2 -0.00 0.11 0.14 -0.04 2.15 2.36 1y5iC1 MET 6 HB3 0.04 -0.04 0.01 -0.04 2.03 2.01 1y5iC1 MET 6 HG2 0.09 -0.08 -0.02 -0.04 2.63 2.59 1y5iC1 MET 6 HG3 0.09 0.18 0.06 -0.04 2.56 2.84 1y5iC1 MET 6 HE3 0.09 0.04 -0.05 -0.04 2.10 2.14 1y5iC1 PHE 7 H -0.09 0.53 -0.15 -0.55 8.34 8.08 1y5iC1 PHE 7 HA -0.21 0.03 0.52 -0.75 4.62 4.21 1y5iC1 PHE 7 HB2 -0.67 0.03 0.11 -0.04 3.15 2.58 1y5iC1 PHE 7 HB3 -0.55 0.04 0.21 -0.04 3.06 2.72 1y5iC1 PHE 7 HD2 -0.93 0.02 0.01 -0.04 7.28 6.33 1y5iC1 PHE 7 HE2 -0.57 0.03 -0.04 -0.04 7.38 6.76 1y5iC1 PHE 7 HZ -0.13 0.04 -0.03 -0.04 7.32 7.16 1y5iC1 PHE 8 H -0.12 0.73 0.02 -0.55 8.34 8.42 1y5iC1 PHE 8 HA -0.69 -0.01 0.35 -0.75 4.62 3.51 1y5iC1 PHE 8 HB2 -0.64 0.11 0.13 -0.04 3.15 2.71 1y5iC1 PHE 8 HB3 -1.23 0.01 -0.00 -0.04 3.06 1.80 1y5iC1 PHE 8 HD2 -0.31 0.04 0.03 -0.04 7.28 7.00 1y5iC1 PHE 8 HE2 -0.17 -0.01 -0.01 -0.04 7.38 7.15 1y5iC1 PHE 8 HZ -0.02 0.01 -0.02 -0.04 7.32 7.25 1y5iC1 PHE 9 H -0.01 0.38 -0.26 -0.55 8.34 7.90 1y5iC1 PHE 9 HA 0.35 0.23 0.89 -0.75 4.62 5.33 1y5iC1 PHE 9 HB2 0.11 0.10 0.07 -0.04 3.15 3.39 1y5iC1 PHE 9 HB3 0.23 -0.03 0.05 -0.04 3.06 3.27 1y5iC1 PHE 9 HD2 -0.29 0.09 0.01 -0.04 7.28 7.04 1y5iC1 PHE 9 HE2 -0.25 -0.02 -0.06 -0.04 7.38 7.01 1y5iC1 PHE 9 HZ -0.30 -0.00 -0.02 -0.04 7.32 6.95 1y5iC1 ASP 10 H 0.07 0.30 -0.05 -0.55 8.40 8.18 1y5iC1 ASP 10 HA 0.19 0.19 1.04 -0.75 4.63 5.30 1y5iC1 ASP 10 HB2 0.10 0.31 0.20 -0.04 2.71 3.27 1y5iC1 ASP 10 HB3 0.13 -0.04 0.09 -0.04 2.70 2.84 1y5iC1 ILE 11 H -0.10 0.32 0.21 -0.55 8.25 8.13 1y5iC1 ILE 11 HA 0.12 0.19 0.96 -0.75 4.18 4.70 1y5iC1 ILE 11 HB -0.19 0.04 0.32 -0.04 1.89 2.02 1y5iC1 ILE 11 HG12 0.08 0.03 -0.03 -0.04 1.49 1.52 1y5iC1 ILE 11 HG13 0.04 -0.01 -0.18 -0.04 1.21 1.02 1y5iC1 ILE 11 HG23 0.12 -0.01 -0.11 -0.04 0.93 0.89 1y5iC1 ILE 11 HD13 0.09 -0.02 -0.05 -0.04 0.88 0.86 1y5iC1 TYR 12 H -0.50 0.71 0.27 -0.55 8.29 8.22 1y5iC1 TYR 12 HA -0.26 -0.04 0.39 -0.75 4.56 3.89 1y5iC1 TYR 12 HB2 -1.29 -0.04 0.05 -0.04 3.06 1.74 1y5iC1 TYR 12 HB3 -0.40 0.29 0.15 -0.04 2.98 2.98 1y5iC1 TYR 12 HD2 -0.02 0.06 0.01 -0.04 7.15 7.15 1y5iC1 TYR 12 HE2 0.11 0.05 -0.02 -0.04 6.85 6.95 1y5iC1 PRO 13 HA -0.31 0.04 0.40 -0.51 4.44 4.05 1y5iC1 PRO 13 HB2 -0.69 0.07 -0.13 -0.04 2.28 1.48 1y5iC1 PRO 13 HB3 -0.17 0.04 0.02 -0.04 2.02 1.87 1y5iC1 PRO 13 HG2 -0.30 0.09 -0.40 -0.04 2.03 1.38 1y5iC1 PRO 13 HG3 0.08 0.17 -0.26 -0.04 2.03 1.98 1y5iC1 PRO 13 HD2 -0.07 -0.16 -0.59 -0.04 3.68 2.82 1y5iC1 PRO 13 HD3 0.03 0.51 -0.10 -0.04 3.65 4.06 1y5iC1 TYR 14 H -0.14 0.46 -0.38 -0.55 8.29 7.68 1y5iC1 TYR 14 HA -0.08 0.10 0.58 -0.75 4.56 4.41 1y5iC1 TYR 14 HB2 -0.02 0.12 0.11 -0.04 3.06 3.23 1y5iC1 TYR 14 HB3 0.03 -0.04 0.04 -0.04 2.98 2.97 1y5iC1 TYR 14 HD2 -0.04 0.06 0.04 -0.04 7.15 7.16 1y5iC1 TYR 14 HE2 -0.54 0.05 0.02 -0.04 6.85 6.34 1y5iC1 ILE 15 H -0.01 0.32 -0.06 -0.55 8.25 7.94 1y5iC1 ILE 15 HA 0.09 0.06 0.52 -0.75 4.18 4.09 1y5iC1 ILE 15 HB -0.01 0.06 0.18 -0.04 1.89 2.07 1y5iC1 ILE 15 HG12 0.12 -0.00 0.01 -0.04 1.49 1.57 1y5iC1 ILE 15 HG13 0.10 0.10 -0.03 -0.04 1.21 1.34 1y5iC1 ILE 15 HG23 0.13 -0.01 -0.10 -0.04 0.93 0.91 1y5iC1 ILE 15 HD13 0.23 -0.02 -0.06 -0.04 0.88 0.99 1y5iC1 ALA 16 H -0.29 0.64 -0.04 -0.55 8.40 8.17 1y5iC1 ALA 16 HA -0.03 0.00 0.33 -0.75 4.34 3.88 1y5iC1 ALA 16 HB3 -0.35 0.03 0.03 -0.04 1.41 1.08 1y5iC1 GLY 17 H -0.12 0.46 -0.22 -0.55 8.43 8.01 1y5iC1 GLY 17 HA2 0.05 0.03 0.43 -0.51 4.01 4.02 1y5iC1 GLY 17 HA3 -0.03 0.12 0.29 -0.51 4.01 3.88 1y5iC1 ALA 18 H 0.10 0.50 -0.28 -0.55 8.40 8.18 1y5iC1 ALA 18 HA 0.16 0.02 0.50 -0.75 4.34 4.26 1y5iC1 ALA 18 HB3 0.13 0.02 0.14 -0.04 1.41 1.66 1y5iC1 VAL 19 H 0.14 0.58 -0.09 -0.55 8.24 8.33 1y5iC1 VAL 19 HA 0.18 -0.05 0.42 -0.75 4.13 3.94 1y5iC1 VAL 19 HB 0.19 0.11 0.18 -0.04 2.12 2.56 1y5iC1 VAL 19 HG13 0.36 0.00 -0.03 -0.04 0.97 1.26 1y5iC1 VAL 19 HG23 0.17 0.01 0.05 -0.04 0.95 1.14 1y5iC1 PHE 20 H 0.29 0.57 -0.15 -0.55 8.34 8.49 1y5iC1 PHE 20 HA 0.09 0.07 0.41 -0.75 4.62 4.43 1y5iC1 PHE 20 HB2 0.14 0.13 0.06 -0.04 3.15 3.44 1y5iC1 PHE 20 HB3 0.08 0.05 0.21 -0.04 3.06 3.36 1y5iC1 PHE 20 HD2 -0.08 0.08 0.04 -0.04 7.28 7.28 1y5iC1 PHE 20 HE2 -1.20 -0.03 -0.05 -0.04 7.38 6.06 1y5iC1 PHE 20 HZ -0.84 -0.02 -0.05 -0.04 7.32 6.37 1y5iC1 LEU 21 H 0.21 0.50 -0.22 -0.55 8.37 8.32 1y5iC1 LEU 21 HA -0.16 0.07 0.50 -0.75 4.35 4.01 1y5iC1 LEU 21 HB2 0.17 0.08 0.20 -0.04 1.64 2.05 1y5iC1 LEU 21 HB3 0.14 -0.07 -0.00 -0.04 1.64 1.67 1y5iC1 LEU 21 HG 0.38 0.08 0.07 -0.04 1.64 2.13 1y5iC1 LEU 21 HD13 0.20 -0.01 0.00 -0.04 0.93 1.08 1y5iC1 LEU 21 HD23 0.21 -0.01 -0.01 -0.04 0.89 1.04 1y5iC1 ILE 22 H 0.14 0.74 0.13 -0.55 8.25 8.71 1y5iC1 ILE 22 HA 0.22 0.01 0.52 -0.75 4.18 4.17 1y5iC1 ILE 22 HB 0.12 0.03 0.15 -0.04 1.89 2.14 1y5iC1 ILE 22 HG12 0.01 -0.01 0.02 -0.04 1.49 1.48 1y5iC1 ILE 22 HG13 0.01 -0.03 0.02 -0.04 1.21 1.17 1y5iC1 ILE 22 HG23 0.12 0.05 -0.03 -0.04 0.93 1.02 1y5iC1 ILE 22 HD13 -0.03 -0.01 0.07 -0.04 0.88 0.87 1y5iC1 GLY 23 H 0.11 0.59 -0.18 -0.55 8.43 8.40 1y5iC1 GLY 23 HA2 0.16 -0.04 0.41 -0.51 4.01 4.02 1y5iC1 GLY 23 HA3 0.01 0.18 0.30 -0.51 4.01 3.99 1y5iC1 SER 24 H 0.05 0.46 -0.24 -0.55 8.46 8.19 1y5iC1 SER 24 HA 0.30 0.03 0.48 -0.75 4.49 4.55 1y5iC1 SER 24 HB2 -0.05 0.13 0.24 -0.04 3.95 4.23 1y5iC1 SER 24 HB3 -0.10 -0.08 0.01 -0.04 3.93 3.72 1y5iC1 TRP 25 H 0.24 0.51 -0.11 -0.55 7.97 8.06 1y5iC1 TRP 25 HA -0.13 0.02 0.43 -0.75 4.62 4.19 1y5iC1 TRP 25 HB2 -0.10 0.08 0.15 -0.04 3.23 3.32 1y5iC1 TRP 25 HB3 0.00 0.06 0.19 -0.04 3.23 3.44 1y5iC1 TRP 25 HD1 -0.04 -0.09 0.05 -0.04 7.22 7.11 1y5iC1 TRP 25 HE1 -0.05 -0.01 -0.02 -0.04 10.20 10.08 1y5iC1 TRP 25 HE3 -0.02 0.03 0.00 -0.04 7.59 7.56 1y5iC1 TRP 25 HZ2 -0.03 -0.01 -0.01 -0.04 7.44 7.35 1y5iC1 TRP 25 HZ3 -0.01 -0.01 -0.00 -0.04 7.13 7.07 1y5iC1 TRP 25 HH2 -0.01 -0.02 -0.00 -0.04 7.19 7.11 1y5iC1 LEU 26 H 0.20 0.64 -0.06 -0.55 8.37 8.61 1y5iC1 LEU 26 HA 0.16 -0.02 0.40 -0.75 4.35 4.14 1y5iC1 LEU 26 HB2 0.15 0.14 0.18 -0.04 1.64 2.07 1y5iC1 LEU 26 HB3 0.15 -0.05 0.00 -0.04 1.64 1.70 1y5iC1 LEU 26 HG -0.11 0.02 0.09 -0.04 1.64 1.60 1y5iC1 LEU 26 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.85 1y5iC1 LEU 26 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.82 1y5iC1 ARG 27 H 0.29 0.65 -0.20 -0.55 8.46 8.65 1y5iC1 ARG 27 HA 0.29 -0.02 0.42 -0.75 4.34 4.28 1y5iC1 ARG 27 HB2 0.26 0.04 0.13 -0.04 1.90 2.29 1y5iC1 ARG 27 HB3 0.48 0.10 0.13 -0.04 1.80 2.47 1y5iC1 ARG 27 HG2 0.61 -0.02 -0.17 -0.04 1.67 2.04 1y5iC1 ARG 27 HG3 0.30 -0.12 0.06 -0.04 1.67 1.86 1y5iC1 ARG 27 HD2 0.16 -0.02 0.07 -0.04 3.22 3.38 1y5iC1 ARG 27 HD3 0.04 0.13 0.07 -0.04 3.22 3.42 1y5iC1 TYR 28 H 0.38 0.49 -0.30 -0.55 8.29 8.31 1y5iC1 TYR 28 HA -0.38 0.03 0.39 -0.75 4.56 3.85 1y5iC1 TYR 28 HB2 -0.56 0.11 0.13 -0.04 3.06 2.70 1y5iC1 TYR 28 HB3 -0.16 0.05 0.17 -0.04 2.98 3.00 1y5iC1 TYR 28 HD2 -1.38 0.02 -0.11 -0.04 7.15 5.64 1y5iC1 TYR 28 HE2 -0.53 -0.02 -0.03 -0.04 6.85 6.23 1y5iC1 ASP 29 H 0.20 0.59 -0.06 -0.55 8.40 8.58 1y5iC1 ASP 29 HA -0.13 0.07 0.55 -0.75 4.63 4.36 1y5iC1 ASP 29 HB2 -0.05 0.09 0.14 -0.04 2.71 2.85 1y5iC1 ASP 29 HB3 -0.62 -0.06 -0.00 -0.04 2.70 1.98 1y5iC1 TYR 30 H 0.13 0.52 -0.12 -0.55 8.29 8.27 1y5iC1 TYR 30 HA 0.02 0.17 0.99 -0.75 4.56 5.00 1y5iC1 TYR 30 HB2 0.06 0.17 0.08 -0.04 3.06 3.32 1y5iC1 TYR 30 HB3 0.04 -0.07 0.15 -0.04 2.98 3.06 1y5iC1 TYR 30 HD2 0.01 0.08 0.07 -0.04 7.15 7.26 1y5iC1 TYR 30 HE2 -0.06 -0.03 -0.01 -0.04 6.85 6.71 1y5iC1 GLY 31 H 0.09 0.39 -0.23 -0.55 8.43 8.14 1y5iC1 GLY 31 HA2 0.15 0.10 0.89 -0.51 4.01 4.64 1y5iC1 GLY 31 HA3 0.20 0.05 0.36 -0.51 4.01 4.11 1y5iC1 GLN 32 H -0.03 0.20 -0.07 -0.55 8.47 8.04 1y5iC1 GLN 32 HA -0.09 0.13 0.44 -0.75 4.36 4.09 1y5iC1 GLN 32 HB2 -0.05 -0.06 0.08 -0.04 2.15 2.07 1y5iC1 GLN 32 HB3 -0.09 -0.01 -0.01 -0.04 2.02 1.87 1y5iC1 GLN 32 HG2 -0.35 0.23 0.12 -0.04 2.40 2.36 1y5iC1 GLN 32 HG3 -0.26 -0.05 0.06 -0.04 2.39 2.10 1y5iC1 GLN 32 HE21 -2.46 -0.09 0.06 -0.04 6.97 4.44 1y5iC1 GLN 32 HE22 -1.33 0.57 0.22 -0.04 7.69 7.11 1y5iC1 TYR 33 H 0.19 0.09 -0.26 -0.55 8.29 7.76 1y5iC1 TYR 33 HA 0.03 0.09 0.37 -0.75 4.56 4.30 1y5iC1 TYR 33 HB2 0.02 -0.02 0.06 -0.04 3.06 3.07 1y5iC1 TYR 33 HB3 0.04 0.02 -0.04 -0.04 2.98 2.96 1y5iC1 TYR 33 HD2 0.02 0.01 -0.03 -0.04 7.15 7.11 1y5iC1 TYR 33 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 1y5iC1 THR 34 H 0.16 0.37 -0.41 -0.55 8.28 7.85 1y5iC1 THR 34 HA -0.04 0.07 0.62 -0.75 4.39 4.29 1y5iC1 THR 34 HB 0.06 -0.06 0.11 -0.04 4.32 4.38 1y5iC1 THR 34 HG23 0.13 -0.04 -0.01 -0.04 1.22 1.26 1y5iC1 TRP 35 H 0.24 0.43 -0.40 -0.55 7.97 7.69 1y5iC1 TRP 35 HA 0.02 0.07 0.60 -0.75 4.62 4.55 1y5iC1 TRP 35 HB2 -0.01 0.06 0.04 -0.04 3.23 3.28 1y5iC1 TRP 35 HB3 -0.03 0.04 0.25 -0.04 3.23 3.45 1y5iC1 TRP 35 HD1 0.08 -0.06 -0.19 -0.04 7.22 7.01 1y5iC1 TRP 35 HE1 0.22 -0.04 -0.12 -0.04 10.20 10.23 1y5iC1 TRP 35 HE3 0.08 0.09 -0.29 -0.04 7.59 7.43 1y5iC1 TRP 35 HZ2 0.18 -0.04 -0.02 -0.04 7.44 7.52 1y5iC1 TRP 35 HZ3 0.14 0.03 -0.08 -0.04 7.13 7.18 1y5iC1 TRP 35 HH2 -0.15 -0.03 0.01 -0.04 7.19 6.99 1y5iC1 ARG 36 H -0.08 0.42 0.17 -0.55 8.46 8.41 1y5iC1 ARG 36 HA 0.08 0.14 0.70 -0.75 4.34 4.51 1y5iC1 ARG 36 HB2 -0.03 -0.14 0.09 -0.04 1.90 1.78 1y5iC1 ARG 36 HB3 -0.03 0.18 -0.37 -0.04 1.80 1.54 1y5iC1 ARG 36 HG2 -0.09 -0.18 -0.33 -0.04 1.67 1.02 1y5iC1 ARG 36 HG3 -0.10 0.01 -0.07 -0.04 1.67 1.46 1y5iC1 ARG 36 HD2 -0.11 0.10 -0.26 -0.04 3.22 2.90 1y5iC1 ARG 36 HD3 -0.08 0.12 -0.04 -0.04 3.22 3.18 1y5iC1 ALA 37 H -0.02 0.15 0.15 -0.55 8.40 8.13 1y5iC1 ALA 37 HA -0.26 0.15 0.44 -0.75 4.34 3.91 1y5iC1 ALA 37 HB3 -0.09 -0.00 0.06 -0.04 1.41 1.33 1y5iC1 ALA 38 H -0.09 0.02 -0.22 -0.55 8.40 7.57 1y5iC1 ALA 38 HA -0.08 0.04 0.26 -0.75 4.34 3.80 1y5iC1 ALA 38 HB3 -0.11 0.07 -0.00 -0.04 1.41 1.32 1y5iC1 SER 39 H -0.07 -0.01 -0.07 -0.55 8.46 7.76 1y5iC1 SER 39 HA -0.07 0.08 0.34 -0.75 4.49 4.08 1y5iC1 SER 39 HB2 -0.05 0.06 0.07 -0.04 3.95 3.99 1y5iC1 SER 39 HB3 -0.04 0.04 0.07 -0.04 3.93 3.95 1y5iC1 SER 40 H -0.05 0.12 0.20 -0.55 8.46 8.18 1y5iC1 SER 40 HA -0.04 0.21 0.71 -0.75 4.49 4.62 1y5iC1 SER 40 HB2 -0.04 0.00 0.10 -0.04 3.95 3.97 1y5iC1 SER 40 HB3 -0.05 0.16 -0.02 -0.04 3.93 3.98 1y5iC1 GLN 41 H -0.03 0.03 0.00 -0.55 8.47 7.92 1y5iC1 GLN 41 HA -0.02 0.19 0.20 -0.75 4.36 3.97 1y5iC1 GLN 41 HB2 -0.02 -0.01 0.09 -0.04 2.15 2.17 1y5iC1 GLN 41 HB3 -0.02 0.01 0.01 -0.04 2.02 1.98 1y5iC1 GLN 41 HG2 -0.01 -0.00 -0.14 -0.04 2.40 2.21 1y5iC1 GLN 41 HG3 -0.01 0.00 0.00 -0.04 2.39 2.35 1y5iC1 GLN 41 HE21 -0.00 0.03 -0.04 -0.04 6.97 6.92 1y5iC1 GLN 41 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.60 1y5iC1 MET 42 H -0.02 0.09 -0.24 -0.55 8.47 7.76 1y5iC1 MET 42 HA -0.01 0.05 0.31 -0.75 4.52 4.12 1y5iC1 MET 42 HB2 -0.01 -0.01 0.02 -0.04 2.15 2.11 1y5iC1 MET 42 HB3 -0.01 0.01 -0.03 -0.04 2.03 1.95 1y5iC1 MET 42 HG2 -0.01 0.05 -0.37 -0.04 2.63 2.26 1y5iC1 MET 42 HG3 -0.01 -0.01 -0.01 -0.04 2.56 2.49 1y5iC1 MET 42 HE3 -0.01 0.01 -0.10 -0.04 2.10 1.96 1y5iC1 LEU 43 H -0.02 0.13 -0.39 -0.55 8.37 7.55 1y5iC1 LEU 43 HA -0.01 0.07 0.44 -0.75 4.35 4.10 1y5iC1 LEU 43 HB2 -0.02 0.14 -0.04 -0.04 1.64 1.68 1y5iC1 LEU 43 HB3 -0.01 -0.05 -0.04 -0.04 1.64 1.49 1y5iC1 LEU 43 HG -0.02 -0.10 -0.05 -0.04 1.64 1.43 1y5iC1 LEU 43 HD13 -0.02 0.03 -0.02 -0.04 0.93 0.88 1y5iC1 LEU 43 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 1y5iC1 ASP 44 H -0.01 0.34 -0.52 -0.55 8.40 7.67 1y5iC1 ASP 44 HA -0.00 0.02 0.48 -0.75 4.63 4.37 1y5iC1 ASP 44 HB2 -0.00 0.06 -0.12 -0.04 2.71 2.60 1y5iC1 ASP 44 HB3 -0.01 0.02 0.04 -0.04 2.70 2.71 1y5iC1 ARG 45 H -0.00 0.16 0.08 -0.55 8.46 8.14 1y5iC1 ARG 45 HA -0.00 0.12 0.49 -0.75 4.34 4.19 1y5iC1 ARG 45 HB2 0.00 0.00 0.11 -0.04 1.90 1.97 1y5iC1 ARG 45 HB3 0.00 -0.09 0.03 -0.04 1.80 1.71 1y5iC1 ARG 45 HG2 -0.00 -0.07 -0.03 -0.04 1.67 1.53 1y5iC1 ARG 45 HG3 -0.00 0.17 0.01 -0.04 1.67 1.80 1y5iC1 ARG 45 HD2 0.00 -0.04 -0.00 -0.04 3.22 3.13 1y5iC1 ARG 45 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.16 1y5iC1 LYS 46 H 0.00 0.07 -0.22 -0.55 8.42 7.72 1y5iC1 LYS 46 HA 0.01 -0.04 0.38 -0.75 4.32 3.91 1y5iC1 LYS 46 HB2 0.01 0.00 0.11 -0.04 1.87 1.94 1y5iC1 LYS 46 HB3 0.01 0.06 0.07 -0.04 1.79 1.89 1y5iC1 LYS 46 HG2 0.01 0.04 -0.00 -0.04 1.46 1.47 1y5iC1 LYS 46 HG3 0.01 0.02 -0.14 -0.04 1.46 1.31 1y5iC1 LYS 46 HD2 0.01 -0.10 0.09 -0.04 1.69 1.64 1y5iC1 LYS 46 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 1y5iC1 LYS 46 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 1y5iC1 LYS 46 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 1y5iC1 GLY 47 H 0.01 0.11 0.22 -0.55 8.43 8.22 1y5iC1 GLY 47 HA2 0.01 -0.04 0.40 -0.51 4.01 3.88 1y5iC1 GLY 47 HA3 0.01 0.17 0.39 -0.51 4.01 4.07 1y5iC1 MET 48 H 0.01 0.52 -0.43 -0.55 8.47 8.03 1y5iC1 MET 48 HA 0.01 0.07 0.43 -0.75 4.52 4.28 1y5iC1 MET 48 HB2 0.00 0.20 0.11 -0.04 2.15 2.42 1y5iC1 MET 48 HB3 0.01 -0.06 -0.06 -0.04 2.03 1.87 1y5iC1 MET 48 HG2 -0.00 0.22 -0.04 -0.04 2.63 2.76 1y5iC1 MET 48 HG3 -0.01 -0.06 -0.01 -0.04 2.56 2.44 1y5iC1 MET 48 HE3 -0.02 -0.01 -0.03 -0.04 2.10 2.00 1y5iC1 ASN 49 H 0.02 0.14 -0.06 -0.55 8.53 8.08 1y5iC1 ASN 49 HA 0.03 0.10 0.40 -0.75 4.76 4.53 1y5iC1 ASN 49 HB2 0.01 0.03 0.12 -0.04 2.88 3.00 1y5iC1 ASN 49 HB3 0.02 -0.04 0.07 -0.04 2.79 2.79 1y5iC1 ASN 49 HD21 0.01 0.04 -0.00 -0.04 7.03 7.04 1y5iC1 ASN 49 HD22 0.01 -0.00 0.02 -0.04 7.74 7.72 1y5iC1 LEU 50 H 0.02 0.05 -0.22 -0.55 8.37 7.67 1y5iC1 LEU 50 HA 0.03 0.09 0.42 -0.75 4.35 4.14 1y5iC1 LEU 50 HB2 0.02 -0.04 0.10 -0.04 1.64 1.68 1y5iC1 LEU 50 HB3 0.03 0.07 0.13 -0.04 1.64 1.82 1y5iC1 LEU 50 HG 0.02 0.01 0.01 -0.04 1.64 1.64 1y5iC1 LEU 50 HD13 0.03 0.01 -0.15 -0.04 0.93 0.77 1y5iC1 LEU 50 HD23 0.03 -0.01 0.04 -0.04 0.89 0.91 1y5iC1 ALA 51 H 0.03 0.50 -0.02 -0.55 8.40 8.37 1y5iC1 ALA 51 HA 0.06 0.01 0.39 -0.75 4.34 4.03 1y5iC1 ALA 51 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 1y5iC1 SER 52 H 0.06 0.61 0.00 -0.55 8.46 8.59 1y5iC1 SER 52 HA 0.18 0.03 0.44 -0.75 4.49 4.39 1y5iC1 SER 52 HB2 0.08 -0.03 0.12 -0.04 3.95 4.09 1y5iC1 SER 52 HB3 0.09 0.09 0.08 -0.04 3.93 4.16 1y5iC1 ASN 53 H 0.09 0.44 -0.21 -0.55 8.53 8.30 1y5iC1 ASN 53 HA 0.12 0.01 0.53 -0.75 4.76 4.67 1y5iC1 ASN 53 HB2 0.06 0.28 0.23 -0.04 2.88 3.40 1y5iC1 ASN 53 HB3 0.05 -0.05 0.02 -0.04 2.79 2.77 1y5iC1 ASN 53 HD21 0.03 -0.08 0.04 -0.04 7.03 6.97 1y5iC1 ASN 53 HD22 0.04 0.39 0.17 -0.04 7.74 8.30 1y5iC1 LEU 54 H 0.08 0.64 -0.03 -0.55 8.37 8.52 1y5iC1 LEU 54 HA 0.05 -0.01 0.40 -0.75 4.35 4.04 1y5iC1 LEU 54 HB2 0.08 0.06 0.23 -0.04 1.64 1.96 1y5iC1 LEU 54 HB3 0.06 0.11 0.06 -0.04 1.64 1.83 1y5iC1 LEU 54 HG 0.04 0.07 0.10 -0.04 1.64 1.81 1y5iC1 LEU 54 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.83 1y5iC1 LEU 54 HD23 0.03 -0.02 0.05 -0.04 0.89 0.91 1y5iC1 PHE 55 H 0.20 0.62 -0.05 -0.55 8.34 8.55 1y5iC1 PHE 55 HA -0.04 0.05 0.52 -0.75 4.62 4.39 1y5iC1 PHE 55 HB2 -0.06 -0.09 -0.05 -0.04 3.15 2.91 1y5iC1 PHE 55 HB3 -0.09 0.07 0.15 -0.04 3.06 3.15 1y5iC1 PHE 55 HD2 -0.47 0.04 -0.03 -0.04 7.28 6.78 1y5iC1 PHE 55 HE2 -0.24 0.00 -0.07 -0.04 7.38 7.03 1y5iC1 PHE 55 HZ -0.12 0.01 -0.05 -0.04 7.32 7.12 1y5iC1 HIS 56 H 0.22 0.70 -0.05 -0.55 8.41 8.73 1y5iC1 HIS 56 HA -0.22 0.01 0.41 -0.75 4.63 4.08 1y5iC1 HIS 56 HB2 0.06 0.12 0.16 -0.04 3.26 3.56 1y5iC1 HIS 56 HB3 0.01 -0.03 -0.03 -0.04 3.20 3.10 1y5iC1 HIS 56 HD2 0.07 -0.00 -0.02 -0.04 6.97 6.97 1y5iC1 HIS 56 HE1 0.11 -0.03 -0.01 -0.04 7.75 7.77 1y5iC1 ILE 57 H 0.07 0.74 -0.01 -0.55 8.25 8.50 1y5iC1 ILE 57 HA 0.02 0.01 0.49 -0.75 4.18 3.94 1y5iC1 ILE 57 HB 0.03 0.11 0.15 -0.04 1.89 2.14 1y5iC1 ILE 57 HG12 0.03 -0.04 0.05 -0.04 1.49 1.49 1y5iC1 ILE 57 HG13 0.06 0.00 0.13 -0.04 1.21 1.35 1y5iC1 ILE 57 HG23 0.02 -0.02 -0.05 -0.04 0.93 0.84 1y5iC1 ILE 57 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.84 1y5iC1 GLY 58 H -0.05 0.61 -0.22 -0.55 8.43 8.22 1y5iC1 GLY 58 HA2 -0.04 -0.04 0.49 -0.51 4.01 3.91 1y5iC1 GLY 58 HA3 -0.08 0.09 0.38 -0.51 4.01 3.89 1y5iC1 ILE 59 H -0.35 0.75 0.05 -0.55 8.25 8.14 1y5iC1 ILE 59 HA -0.18 -0.00 0.43 -0.75 4.18 3.67 1y5iC1 ILE 59 HB -0.80 0.08 0.14 -0.04 1.89 1.27 1y5iC1 ILE 59 HG12 -0.16 -0.01 -0.00 -0.04 1.49 1.28 1y5iC1 ILE 59 HG13 -0.18 -0.05 0.10 -0.04 1.21 1.03 1y5iC1 ILE 59 HG23 -0.35 0.01 -0.09 -0.04 0.93 0.46 1y5iC1 ILE 59 HD13 -0.19 -0.00 -0.02 -0.04 0.88 0.64 1y5iC1 LEU 60 H -0.09 0.59 -0.26 -0.55 8.37 8.07 1y5iC1 LEU 60 HA -0.00 0.04 0.60 -0.75 4.35 4.23 1y5iC1 LEU 60 HB2 -0.01 0.12 0.15 -0.04 1.64 1.87 1y5iC1 LEU 60 HB3 -0.01 -0.06 0.05 -0.04 1.64 1.58 1y5iC1 LEU 60 HG -0.05 0.04 0.04 -0.04 1.64 1.62 1y5iC1 LEU 60 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1y5iC1 LEU 60 HD23 -0.19 -0.01 0.01 -0.04 0.89 0.65 1y5iC1 GLY 61 H -0.01 0.50 -0.15 -0.55 8.43 8.23 1y5iC1 GLY 61 HA2 0.06 0.00 0.43 -0.51 4.01 4.00 1y5iC1 GLY 61 HA3 0.03 0.08 0.36 -0.51 4.01 3.96 1y5iC1 ILE 62 H -0.02 0.50 -0.10 -0.55 8.25 8.08 1y5iC1 ILE 62 HA 0.01 -0.02 0.37 -0.75 4.18 3.79 1y5iC1 ILE 62 HB -0.12 0.13 0.12 -0.04 1.89 1.97 1y5iC1 ILE 62 HG12 -0.02 -0.00 0.03 -0.04 1.49 1.45 1y5iC1 ILE 62 HG13 -0.04 0.09 -0.01 -0.04 1.21 1.21 1y5iC1 ILE 62 HG23 -0.46 -0.02 -0.11 -0.04 0.93 0.30 1y5iC1 ILE 62 HD13 -0.07 -0.03 -0.06 -0.04 0.88 0.68 1y5iC1 PHE 63 H 0.09 0.49 -0.31 -0.55 8.34 8.06 1y5iC1 PHE 63 HA -0.07 -0.02 0.37 -0.75 4.62 4.15 1y5iC1 PHE 63 HB2 -0.10 0.05 0.14 -0.04 3.15 3.20 1y5iC1 PHE 63 HB3 -0.07 0.10 0.22 -0.04 3.06 3.27 1y5iC1 PHE 63 HD2 -0.10 0.01 -0.12 -0.04 7.28 7.04 1y5iC1 PHE 63 HE2 -0.29 0.00 -0.06 -0.04 7.38 6.99 1y5iC1 PHE 63 HZ -0.29 0.02 -0.04 -0.04 7.32 6.96 1y5iC1 VAL 64 H 0.22 0.64 -0.08 -0.55 8.24 8.47 1y5iC1 VAL 64 HA 0.12 0.00 0.39 -0.75 4.13 3.88 1y5iC1 VAL 64 HB 0.17 0.10 0.16 -0.04 2.12 2.52 1y5iC1 VAL 64 HG13 0.37 -0.02 -0.08 -0.04 0.97 1.20 1y5iC1 VAL 64 HG23 0.20 0.05 0.06 -0.04 0.95 1.22 1y5iC1 GLY 65 H 0.13 0.54 -0.15 -0.55 8.43 8.40 1y5iC1 GLY 65 HA2 0.18 -0.01 0.37 -0.51 4.01 4.04 1y5iC1 GLY 65 HA3 0.17 0.03 0.29 -0.51 4.01 3.98 1y5iC1 HIS 66 H 0.24 0.82 0.03 -0.55 8.41 8.95 1y5iC1 HIS 66 HA -0.01 -0.05 0.40 -0.75 4.63 4.21 1y5iC1 HIS 66 HB2 -0.09 0.13 0.14 -0.04 3.26 3.39 1y5iC1 HIS 66 HB3 -0.06 -0.03 -0.06 -0.04 3.20 3.00 1y5iC1 HIS 66 HD2 0.04 -0.06 0.04 -0.04 6.97 6.93 1y5iC1 HIS 66 HE1 0.30 -0.03 -0.05 -0.04 7.75 7.93 1y5iC1 PHE 67 H -0.10 0.78 -0.16 -0.55 8.34 8.30 1y5iC1 PHE 67 HA -0.35 0.00 0.39 -0.75 4.62 3.91 1y5iC1 PHE 67 HB2 -1.04 0.04 0.09 -0.04 3.15 2.20 1y5iC1 PHE 67 HB3 -0.61 0.08 0.19 -0.04 3.06 2.67 1y5iC1 PHE 67 HD2 -1.17 -0.00 -0.07 -0.04 7.28 6.01 1y5iC1 PHE 67 HE2 -0.31 -0.01 -0.05 -0.04 7.38 6.97 1y5iC1 PHE 67 HZ -0.11 -0.01 -0.04 -0.04 7.32 7.12 1y5iC1 PHE 68 H 0.06 0.57 -0.01 -0.55 8.34 8.42 1y5iC1 PHE 68 HA -0.19 0.05 0.53 -0.75 4.62 4.25 1y5iC1 PHE 68 HB2 0.05 0.10 0.11 -0.04 3.15 3.37 1y5iC1 PHE 68 HB3 0.01 -0.03 -0.01 -0.04 3.06 2.99 1y5iC1 PHE 68 HD2 0.08 0.06 0.01 -0.04 7.28 7.38 1y5iC1 PHE 68 HE2 0.16 -0.02 -0.02 -0.04 7.38 7.46 1y5iC1 PHE 68 HZ 0.16 -0.02 -0.02 -0.04 7.32 7.40 1y5iC1 GLY 69 H 0.07 0.67 -0.08 -0.55 8.43 8.55 1y5iC1 GLY 69 HA2 0.02 0.00 0.42 -0.51 4.01 3.94 1y5iC1 GLY 69 HA3 -0.00 0.02 0.31 -0.51 4.01 3.83 1y5iC1 MET 70 H -0.11 0.55 -0.14 -0.55 8.47 8.22 1y5iC1 MET 70 HA -0.10 0.14 0.79 -0.75 4.52 4.59 1y5iC1 MET 70 HB2 -0.13 0.18 0.07 -0.04 2.15 2.23 1y5iC1 MET 70 HB3 -0.12 -0.06 0.06 -0.04 2.03 1.86 1y5iC1 MET 70 HG2 -0.07 -0.04 -0.10 -0.04 2.63 2.37 1y5iC1 MET 70 HG3 -0.12 -0.02 -0.04 -0.04 2.56 2.34 1y5iC1 MET 70 HE3 -0.02 0.00 -0.03 -0.04 2.10 2.01 1y5iC1 LEU 71 H -0.25 0.29 -0.19 -0.55 8.37 7.68 1y5iC1 LEU 71 HA -0.21 0.22 1.02 -0.75 4.35 4.63 1y5iC1 LEU 71 HB2 -0.64 0.15 0.10 -0.04 1.64 1.21 1y5iC1 LEU 71 HB3 -0.34 -0.07 0.11 -0.04 1.64 1.30 1y5iC1 LEU 71 HG -0.41 0.06 -0.03 -0.04 1.64 1.22 1y5iC1 LEU 71 HD13 -0.44 -0.03 -0.01 -0.04 0.93 0.42 1y5iC1 LEU 71 HD23 -0.24 0.05 -0.30 -0.04 0.89 0.36 1y5iC1 THR 72 H -0.10 0.34 -0.22 -0.55 8.28 7.74 1y5iC1 THR 72 HA -0.05 0.17 0.61 -0.75 4.39 4.37 1y5iC1 THR 72 HB 0.02 0.19 0.14 -0.04 4.32 4.64 1y5iC1 THR 72 HG23 0.01 -0.03 0.06 -0.04 1.22 1.23 1y5iC1 LEU 81 HA -0.01 -0.05 0.24 -0.75 4.35 3.78 1y5iC1 LEU 81 HB2 -0.02 -0.01 0.03 -0.04 1.64 1.60 1y5iC1 LEU 81 HB3 -0.02 0.02 -0.01 -0.04 1.64 1.59 1y5iC1 LEU 81 HG -0.01 0.04 -0.33 -0.04 1.64 1.31 1y5iC1 LEU 81 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1y5iC1 LEU 81 HD23 -0.01 0.00 -0.14 -0.04 0.89 0.70 1y5iC1 PRO 82 HA -0.01 0.13 0.52 -0.51 4.44 4.57 1y5iC1 PRO 82 HB2 -0.00 -0.13 0.08 -0.04 2.28 2.19 1y5iC1 PRO 82 HB3 -0.00 0.11 0.15 -0.04 2.02 2.23 1y5iC1 PRO 82 HG2 -0.00 -0.14 0.12 -0.04 2.03 1.97 1y5iC1 PRO 82 HG3 -0.00 0.09 0.10 -0.04 2.03 2.17 1y5iC1 PRO 82 HD2 -0.01 0.09 0.20 -0.04 3.68 3.92 1y5iC1 PRO 82 HD3 -0.01 0.18 0.16 -0.04 3.65 3.95 1y5iC1 ILE 83 H -0.01 0.20 0.22 -0.55 8.25 8.12 1y5iC1 ILE 83 HA -0.01 0.16 0.41 -0.75 4.18 3.99 1y5iC1 ILE 83 HB -0.02 0.10 0.18 -0.04 1.89 2.11 1y5iC1 ILE 83 HG12 -0.03 0.05 -0.01 -0.04 1.49 1.46 1y5iC1 ILE 83 HG13 -0.01 -0.12 -0.06 -0.04 1.21 0.97 1y5iC1 ILE 83 HG23 -0.01 0.00 0.04 -0.04 0.93 0.92 1y5iC1 ILE 83 HD13 -0.03 0.02 0.02 -0.04 0.88 0.85 1y5iC1 GLU 84 H 0.00 0.12 -0.19 -0.55 8.60 7.99 1y5iC1 GLU 84 HA 0.02 0.05 0.38 -0.75 4.29 3.98 1y5iC1 GLU 84 HB2 0.02 0.27 0.10 -0.04 2.09 2.44 1y5iC1 GLU 84 HB3 0.01 0.12 -0.14 -0.04 1.99 1.94 1y5iC1 GLU 84 HG2 0.01 -0.06 0.02 -0.04 2.34 2.26 1y5iC1 GLU 84 HG3 0.01 0.01 -0.16 -0.04 2.34 2.16 1y5iC1 VAL 85 H 0.01 0.25 -0.33 -0.55 8.24 7.62 1y5iC1 VAL 85 HA 0.02 0.06 0.54 -0.75 4.13 3.99 1y5iC1 VAL 85 HB 0.00 0.23 0.09 -0.04 2.12 2.40 1y5iC1 VAL 85 HG13 -0.00 -0.00 -0.08 -0.04 0.97 0.84 1y5iC1 VAL 85 HG23 -0.00 -0.02 0.03 -0.04 0.95 0.92 1y5iC1 ALA 86 H 0.01 0.48 -0.12 -0.55 8.40 8.22 1y5iC1 ALA 86 HA 0.02 0.02 0.35 -0.75 4.34 3.98 1y5iC1 ALA 86 HB3 0.01 0.07 0.08 -0.04 1.41 1.52 1y5iC1 GLN 87 H 0.02 0.62 -0.14 -0.55 8.47 8.43 1y5iC1 GLN 87 HA 0.03 0.01 0.37 -0.75 4.36 4.01 1y5iC1 GLN 87 HB2 0.02 0.00 0.12 -0.04 2.15 2.25 1y5iC1 GLN 87 HB3 0.04 0.14 0.12 -0.04 2.02 2.28 1y5iC1 GLN 87 HG2 0.06 0.02 -0.24 -0.04 2.40 2.21 1y5iC1 GLN 87 HG3 0.04 -0.05 0.04 -0.04 2.39 2.38 1y5iC1 GLN 87 HE21 0.09 0.26 -0.07 -0.04 6.97 7.20 1y5iC1 GLN 87 HE22 0.07 -0.01 -0.16 -0.04 7.69 7.55 1y5iC1 LYS 88 H 0.07 0.42 -0.33 -0.55 8.42 8.02 1y5iC1 LYS 88 HA 0.24 -0.00 0.47 -0.75 4.32 4.27 1y5iC1 LYS 88 HB2 0.06 0.16 0.20 -0.04 1.87 2.25 1y5iC1 LYS 88 HB3 0.10 -0.07 0.04 -0.04 1.79 1.82 1y5iC1 LYS 88 HG2 0.15 -0.06 0.07 -0.04 1.46 1.57 1y5iC1 LYS 88 HG3 0.07 0.28 0.15 -0.04 1.46 1.92 1y5iC1 LYS 88 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 1y5iC1 LYS 88 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 1y5iC1 LYS 88 HE2 0.01 -0.03 0.01 -0.04 2.99 2.95 1y5iC1 LYS 88 HE3 0.07 -0.01 0.03 -0.04 2.99 3.04 1y5iC1 MET 89 H 0.08 0.57 -0.13 -0.55 8.47 8.44 1y5iC1 MET 89 HA 0.11 -0.04 0.45 -0.75 4.52 4.28 1y5iC1 MET 89 HB2 0.06 0.22 0.21 -0.04 2.15 2.59 1y5iC1 MET 89 HB3 0.06 -0.07 0.05 -0.04 2.03 2.03 1y5iC1 MET 89 HG2 0.03 -0.07 0.03 -0.04 2.63 2.58 1y5iC1 MET 89 HG3 0.03 0.21 0.08 -0.04 2.56 2.85 1y5iC1 MET 89 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 1y5iC1 ALA 90 H 0.08 0.65 -0.10 -0.55 8.40 8.48 1y5iC1 ALA 90 HA 0.08 -0.06 0.37 -0.75 4.34 3.98 1y5iC1 ALA 90 HB3 0.05 0.03 0.05 -0.04 1.41 1.50 1y5iC1 MET 91 H 0.08 0.60 -0.15 -0.55 8.47 8.46 1y5iC1 MET 91 HA -0.04 0.03 0.47 -0.75 4.52 4.23 1y5iC1 MET 91 HB2 -0.04 0.06 0.15 -0.04 2.15 2.28 1y5iC1 MET 91 HB3 -0.26 -0.05 0.01 -0.04 2.03 1.70 1y5iC1 MET 91 HG2 -0.00 -0.07 0.01 -0.04 2.63 2.52 1y5iC1 MET 91 HG3 0.04 0.22 0.07 -0.04 2.56 2.85 1y5iC1 MET 91 HE3 -0.08 0.01 -0.04 -0.04 2.10 1.94 1y5iC1 PHE 92 H 0.25 0.64 -0.02 -0.55 8.34 8.67 1y5iC1 PHE 92 HA 0.02 0.10 0.71 -0.75 4.62 4.70 1y5iC1 PHE 92 HB2 0.02 0.10 0.19 -0.04 3.15 3.41 1y5iC1 PHE 92 HB3 0.01 -0.04 0.03 -0.04 3.06 3.03 1y5iC1 PHE 92 HD2 0.01 0.15 0.08 -0.04 7.28 7.48 1y5iC1 PHE 92 HE2 0.01 -0.01 0.01 -0.04 7.38 7.34 1y5iC1 PHE 92 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 1y5iC1 ALA 93 H 0.17 0.57 0.20 -0.55 8.40 8.79 1y5iC1 ALA 93 HA 0.09 0.04 0.53 -0.75 4.34 4.24 1y5iC1 ALA 93 HB3 0.08 0.02 0.10 -0.04 1.41 1.57 1y5iC1 GLY 94 H 0.08 0.36 -0.02 -0.55 8.43 8.31 1y5iC1 GLY 94 HA2 0.06 -0.02 0.39 -0.51 4.01 3.93 1y5iC1 GLY 94 HA3 0.08 0.19 0.35 -0.51 4.01 4.11 1y5iC1 GLY 95 H 0.01 0.26 -0.55 -0.55 8.43 7.60 1y5iC1 GLY 95 HA2 -0.01 -0.02 0.42 -0.51 4.01 3.89 1y5iC1 GLY 95 HA3 -0.05 0.28 0.35 -0.51 4.01 4.07 1y5iC1 ALA 96 H 0.03 0.53 -0.22 -0.55 8.40 8.20 1y5iC1 ALA 96 HA 0.02 -0.01 0.47 -0.75 4.34 4.06 1y5iC1 ALA 96 HB3 0.05 0.03 0.16 -0.04 1.41 1.60 1y5iC1 SER 97 H 0.03 0.62 -0.13 -0.55 8.46 8.43 1y5iC1 SER 97 HA 0.01 -0.03 0.45 -0.75 4.49 4.17 1y5iC1 SER 97 HB2 0.02 0.10 0.16 -0.04 3.95 4.20 1y5iC1 SER 97 HB3 -0.01 0.13 0.15 -0.04 3.93 4.17 1y5iC1 GLY 98 H 0.01 0.72 -0.15 -0.55 8.43 8.46 1y5iC1 GLY 98 HA2 -0.02 -0.04 0.45 -0.51 4.01 3.89 1y5iC1 GLY 98 HA3 -0.00 0.10 0.32 -0.51 4.01 3.92 1y5iC1 VAL 99 H 0.00 0.54 -0.25 -0.55 8.24 7.98 1y5iC1 VAL 99 HA 0.01 0.01 0.51 -0.75 4.13 3.90 1y5iC1 VAL 99 HB 0.01 0.14 0.22 -0.04 2.12 2.45 1y5iC1 VAL 99 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.82 1y5iC1 VAL 99 HG23 -0.00 0.03 0.04 -0.04 0.95 0.98 1y5iC1 LEU 100 H 0.01 0.55 -0.04 -0.55 8.37 8.34 1y5iC1 LEU 100 HA 0.02 -0.03 0.43 -0.75 4.35 4.02 1y5iC1 LEU 100 HB2 0.00 0.15 0.28 -0.04 1.64 2.03 1y5iC1 LEU 100 HB3 0.00 0.06 0.05 -0.04 1.64 1.72 1y5iC1 LEU 100 HG 0.02 -0.06 0.06 -0.04 1.64 1.62 1y5iC1 LEU 100 HD13 0.02 0.03 0.03 -0.04 0.93 0.96 1y5iC1 LEU 100 HD23 0.02 0.00 -0.03 -0.04 0.89 0.83 1y5iC1 CYS 101 H -0.02 0.70 -0.06 -0.55 8.50 8.57 1y5iC1 CYS 101 HA -0.08 0.06 0.43 -0.75 4.58 4.24 1y5iC1 CYS 101 HB2 -0.14 -0.04 -0.05 -0.04 2.97 2.70 1y5iC1 CYS 101 HB3 -0.05 0.09 0.17 -0.04 2.97 3.14 1y5iC1 LEU 102 H 0.02 0.73 -0.13 -0.55 8.37 8.44 1y5iC1 LEU 102 HA 0.08 -0.03 0.39 -0.75 4.35 4.03 1y5iC1 LEU 102 HB2 0.03 0.05 0.09 -0.04 1.64 1.77 1y5iC1 LEU 102 HB3 0.03 0.10 0.14 -0.04 1.64 1.86 1y5iC1 LEU 102 HG 0.03 -0.05 -0.13 -0.04 1.64 1.46 1y5iC1 LEU 102 HD13 0.04 -0.03 0.07 -0.04 0.93 0.97 1y5iC1 LEU 102 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 1y5iC1 ILE 103 H 0.04 0.59 -0.21 -0.55 8.25 8.12 1y5iC1 ILE 103 HA 0.04 0.01 0.48 -0.75 4.18 3.95 1y5iC1 ILE 103 HB 0.04 0.10 0.17 -0.04 1.89 2.16 1y5iC1 ILE 103 HG12 0.02 -0.07 0.04 -0.04 1.49 1.44 1y5iC1 ILE 103 HG13 0.02 0.15 0.09 -0.04 1.21 1.43 1y5iC1 ILE 103 HG23 0.03 -0.03 -0.09 -0.04 0.93 0.80 1y5iC1 ILE 103 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.81 1y5iC1 GLY 104 H 0.08 0.63 -0.10 -0.55 8.43 8.50 1y5iC1 GLY 104 HA2 0.07 -0.06 0.49 -0.51 4.01 4.00 1y5iC1 GLY 104 HA3 0.15 0.04 0.38 -0.51 4.01 4.08 1y5iC1 GLY 105 H 0.23 0.83 -0.01 -0.55 8.43 8.94 1y5iC1 GLY 105 HA2 -0.16 -0.03 0.38 -0.51 4.01 3.70 1y5iC1 GLY 105 HA3 0.14 0.09 0.30 -0.51 4.01 4.03 1y5iC1 VAL 106 H 0.05 0.67 -0.13 -0.55 8.24 8.28 1y5iC1 VAL 106 HA 0.01 0.00 0.46 -0.75 4.13 3.85 1y5iC1 VAL 106 HB 0.03 0.12 0.17 -0.04 2.12 2.40 1y5iC1 VAL 106 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.86 1y5iC1 VAL 106 HG23 0.03 0.03 0.07 -0.04 0.95 1.04 1y5iC1 LEU 107 H 0.02 0.58 -0.16 -0.55 8.37 8.26 1y5iC1 LEU 107 HA 0.02 0.00 0.47 -0.75 4.35 4.09 1y5iC1 LEU 107 HB2 0.02 0.14 0.23 -0.04 1.64 1.99 1y5iC1 LEU 107 HB3 0.02 -0.08 0.05 -0.04 1.64 1.59 1y5iC1 LEU 107 HG 0.03 0.20 0.11 -0.04 1.64 1.94 1y5iC1 LEU 107 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.85 1y5iC1 LEU 107 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 1y5iC1 LEU 108 H -0.04 0.66 -0.08 -0.55 8.37 8.37 1y5iC1 LEU 108 HA -0.06 -0.01 0.45 -0.75 4.35 3.98 1y5iC1 LEU 108 HB2 -0.21 0.17 0.17 -0.04 1.64 1.73 1y5iC1 LEU 108 HB3 -0.19 -0.05 -0.00 -0.04 1.64 1.36 1y5iC1 LEU 108 HG -0.07 0.13 -0.06 -0.04 1.64 1.60 1y5iC1 LEU 108 HD13 -0.44 -0.02 -0.11 -0.04 0.93 0.32 1y5iC1 LEU 108 HD23 -0.06 -0.03 -0.05 -0.04 0.89 0.71 1y5iC1 LEU 109 H -0.06 0.57 -0.16 -0.55 8.37 8.17 1y5iC1 LEU 109 HA -0.09 0.02 0.42 -0.75 4.35 3.95 1y5iC1 LEU 109 HB2 -0.07 0.04 0.06 -0.04 1.64 1.63 1y5iC1 LEU 109 HB3 -0.02 0.09 0.15 -0.04 1.64 1.81 1y5iC1 LEU 109 HG -0.05 -0.01 -0.15 -0.04 1.64 1.39 1y5iC1 LEU 109 HD13 -0.09 -0.02 0.02 -0.04 0.93 0.80 1y5iC1 LEU 109 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.79 1y5iC1 LYS 110 H 0.01 0.59 -0.12 -0.55 8.42 8.35 1y5iC1 LYS 110 HA 0.18 0.01 0.40 -0.75 4.32 4.16 1y5iC1 LYS 110 HB2 0.09 0.07 0.15 -0.04 1.87 2.14 1y5iC1 LYS 110 HB3 0.07 0.12 0.17 -0.04 1.79 2.10 1y5iC1 LYS 110 HG2 0.18 -0.02 -0.17 -0.04 1.46 1.41 1y5iC1 LYS 110 HG3 0.23 -0.03 0.03 -0.04 1.46 1.65 1y5iC1 LYS 110 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.67 1y5iC1 LYS 110 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 1y5iC1 LYS 110 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1y5iC1 LYS 110 HE3 0.04 -0.00 -0.05 -0.04 2.99 2.93 1y5iC1 ARG 111 H 0.01 0.50 -0.27 -0.55 8.46 8.15 1y5iC1 ARG 111 HA 0.04 -0.03 0.42 -0.75 4.34 4.02 1y5iC1 ARG 111 HB2 0.01 0.02 0.11 -0.04 1.90 1.99 1y5iC1 ARG 111 HB3 -0.03 0.14 0.20 -0.04 1.80 2.06 1y5iC1 ARG 111 HG2 -0.03 -0.01 -0.23 -0.04 1.67 1.37 1y5iC1 ARG 111 HG3 -0.00 -0.08 0.03 -0.04 1.67 1.58 1y5iC1 ARG 111 HD2 -0.00 0.04 -0.04 -0.04 3.22 3.18 1y5iC1 ARG 111 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1y5iC1 ARG 112 H -0.07 0.65 -0.06 -0.55 8.46 8.42 1y5iC1 ARG 112 HA -0.08 -0.02 0.26 -0.75 4.34 3.75 1y5iC1 ARG 112 HB2 -0.09 -0.01 0.07 -0.04 1.90 1.82 1y5iC1 ARG 112 HB3 -0.11 0.04 0.11 -0.04 1.80 1.80 1y5iC1 ARG 112 HG2 -0.11 0.00 -0.18 -0.04 1.67 1.34 1y5iC1 ARG 112 HG3 -0.09 0.02 -0.03 -0.04 1.67 1.53 1y5iC1 ARG 112 HD2 -0.10 0.03 -0.17 -0.04 3.22 2.94 1y5iC1 ARG 112 HD3 -0.08 -0.11 -0.20 -0.04 3.22 2.78 1y5iC1 LEU 113 H -0.22 0.47 -0.31 -0.55 8.37 7.76 1y5iC1 LEU 113 HA -0.30 0.12 0.63 -0.75 4.35 4.05 1y5iC1 LEU 113 HB2 -0.98 0.06 0.09 -0.04 1.64 0.77 1y5iC1 LEU 113 HB3 -1.05 -0.06 -0.00 -0.04 1.64 0.48 1y5iC1 LEU 113 HG -0.23 0.08 0.02 -0.04 1.64 1.47 1y5iC1 LEU 113 HD13 -0.19 -0.03 -0.04 -0.04 0.93 0.63 1y5iC1 LEU 113 HD23 -0.20 -0.01 -0.03 -0.04 0.89 0.60 1y5iC1 PHE 114 H -0.14 0.49 -0.04 -0.55 8.34 8.09 1y5iC1 PHE 114 HA -0.01 0.20 0.99 -0.75 4.62 5.05 1y5iC1 PHE 114 HB2 -0.01 0.09 0.04 -0.04 3.15 3.23 1y5iC1 PHE 114 HB3 -0.01 -0.08 0.11 -0.04 3.06 3.04 1y5iC1 PHE 114 HD2 -0.01 0.05 0.03 -0.04 7.28 7.30 1y5iC1 PHE 114 HE2 -0.01 -0.03 -0.03 -0.04 7.38 7.28 1y5iC1 PHE 114 HZ -0.01 -0.03 -0.04 -0.04 7.32 7.21 1y5iC1 SER 115 H 0.02 0.64 0.07 -0.55 8.46 8.65 1y5iC1 SER 115 HA 0.05 0.11 0.75 -0.75 4.49 4.65 1y5iC1 SER 115 HB2 0.03 -0.01 0.16 -0.04 3.95 4.08 1y5iC1 SER 115 HB3 -0.00 0.15 0.23 -0.04 3.93 4.27 1y5iC1 PRO 116 HA 0.01 0.09 0.29 -0.51 4.44 4.32 1y5iC1 PRO 116 HB2 0.01 0.03 0.01 -0.04 2.28 2.29 1y5iC1 PRO 116 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 1y5iC1 PRO 116 HG2 0.01 -0.04 0.12 -0.04 2.03 2.09 1y5iC1 PRO 116 HG3 0.02 0.06 0.11 -0.04 2.03 2.18 1y5iC1 PRO 116 HD2 0.03 0.03 0.31 -0.04 3.68 4.00 1y5iC1 PRO 116 HD3 0.05 0.35 0.28 -0.04 3.65 4.29 1y5iC1 ARG 117 H 0.00 0.12 -0.13 -0.55 8.46 7.89 1y5iC1 ARG 117 HA -0.01 0.09 0.45 -0.75 4.34 4.12 1y5iC1 ARG 117 HB2 -0.01 0.04 0.01 -0.04 1.90 1.91 1y5iC1 ARG 117 HB3 -0.01 0.00 0.03 -0.04 1.80 1.78 1y5iC1 ARG 117 HG2 -0.00 -0.00 0.04 -0.04 1.67 1.66 1y5iC1 ARG 117 HG3 0.00 -0.09 0.06 -0.04 1.67 1.60 1y5iC1 ARG 117 HD2 -0.00 0.17 0.15 -0.04 3.22 3.50 1y5iC1 ARG 117 HD3 -0.00 -0.01 0.10 -0.04 3.22 3.27 1y5iC1 VAL 118 H -0.01 0.16 -0.22 -0.55 8.24 7.63 1y5iC1 VAL 118 HA -0.03 0.05 0.49 -0.75 4.13 3.89 1y5iC1 VAL 118 HB -0.03 0.20 0.07 -0.04 2.12 2.31 1y5iC1 VAL 118 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.78 1y5iC1 VAL 118 HG23 -0.02 -0.03 -0.07 -0.04 0.95 0.79 1y5iC1 ARG 119 H -0.03 0.60 -0.07 -0.55 8.46 8.41 1y5iC1 ARG 119 HA -0.07 0.12 0.45 -0.75 4.34 4.08 1y5iC1 ARG 119 HB2 -0.07 0.07 -0.20 -0.04 1.90 1.65 1y5iC1 ARG 119 HB3 -0.03 -0.06 -0.09 -0.04 1.80 1.58 1y5iC1 ARG 119 HG2 -0.06 0.02 -0.02 -0.04 1.67 1.57 1y5iC1 ARG 119 HG3 -0.04 -0.07 -0.20 -0.04 1.67 1.32 1y5iC1 ARG 119 HD2 -0.08 -0.06 0.13 -0.04 3.22 3.17 1y5iC1 ARG 119 HD3 -0.15 0.09 0.18 -0.04 3.22 3.30 1y5iC1 ALA 120 H -0.02 0.50 -0.25 -0.55 8.40 8.08 1y5iC1 ALA 120 HA -0.02 0.02 0.41 -0.75 4.34 4.00 1y5iC1 ALA 120 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 1y5iC1 THR 121 H -0.03 0.30 -0.44 -0.55 8.28 7.56 1y5iC1 THR 121 HA -0.02 0.15 0.86 -0.75 4.39 4.63 1y5iC1 THR 121 HB -0.02 -0.09 0.15 -0.04 4.32 4.32 1y5iC1 THR 121 HG23 -0.01 -0.03 -0.06 -0.04 1.22 1.08 1y5iC1 THR 122 H -0.04 0.30 -0.21 -0.55 8.28 7.79 1y5iC1 THR 122 HA -0.05 0.02 0.57 -0.75 4.39 4.17 1y5iC1 THR 122 HB -0.06 0.19 0.12 -0.04 4.32 4.54 1y5iC1 THR 122 HG23 -0.05 0.05 -0.13 -0.04 1.22 1.05 1y5iC1 THR 123 H -0.05 0.05 0.23 -0.55 8.28 7.96 1y5iC1 THR 123 HA -0.02 0.29 0.86 -0.75 4.39 4.76 1y5iC1 THR 123 HB -0.02 -0.05 0.19 -0.04 4.32 4.40 1y5iC1 THR 123 HG23 -0.02 0.06 0.01 -0.04 1.22 1.23 1y5iC1 GLY 124 H -0.02 0.23 0.16 -0.55 8.43 8.26 1y5iC1 GLY 124 HA2 -0.03 0.14 0.50 -0.51 4.01 4.11 1y5iC1 GLY 124 HA3 -0.01 0.11 0.35 -0.51 4.01 3.94 1y5iC1 ALA 125 H -0.01 0.14 -0.08 -0.55 8.40 7.90 1y5iC1 ALA 125 HA 0.00 0.08 0.41 -0.75 4.34 4.08 1y5iC1 ALA 125 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 1y5iC1 ASP 126 H -0.04 0.16 -0.35 -0.55 8.40 7.62 1y5iC1 ASP 126 HA -0.07 0.02 0.45 -0.75 4.63 4.28 1y5iC1 ASP 126 HB2 -0.07 0.15 0.13 -0.04 2.71 2.88 1y5iC1 ASP 126 HB3 -0.08 0.04 0.05 -0.04 2.70 2.67 1y5iC1 ILE 127 H -0.05 0.31 -0.18 -0.55 8.25 7.78 1y5iC1 ILE 127 HA -0.08 0.06 0.47 -0.75 4.18 3.88 1y5iC1 ILE 127 HB -0.05 0.08 0.18 -0.04 1.89 2.07 1y5iC1 ILE 127 HG12 -0.09 -0.00 -0.04 -0.04 1.49 1.31 1y5iC1 ILE 127 HG13 -0.07 0.02 0.02 -0.04 1.21 1.14 1y5iC1 ILE 127 HG23 -0.06 -0.01 -0.11 -0.04 0.93 0.71 1y5iC1 ILE 127 HD13 -0.07 0.02 -0.03 -0.04 0.88 0.75 1y5iC1 LEU 128 H -0.03 0.59 -0.01 -0.55 8.37 8.37 1y5iC1 LEU 128 HA -0.01 0.02 0.38 -0.75 4.35 3.98 1y5iC1 LEU 128 HB2 -0.00 0.02 0.09 -0.04 1.64 1.70 1y5iC1 LEU 128 HB3 0.00 0.04 0.17 -0.04 1.64 1.81 1y5iC1 LEU 128 HG 0.02 0.00 -0.29 -0.04 1.64 1.33 1y5iC1 LEU 128 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 1y5iC1 LEU 128 HD23 0.03 0.00 -0.04 -0.04 0.89 0.85 1y5iC1 ILE 129 H -0.02 0.70 -0.04 -0.55 8.25 8.34 1y5iC1 ILE 129 HA -0.00 0.03 0.37 -0.75 4.18 3.83 1y5iC1 ILE 129 HB -0.02 0.10 0.15 -0.04 1.89 2.07 1y5iC1 ILE 129 HG12 -0.06 -0.07 -0.02 -0.04 1.49 1.29 1y5iC1 ILE 129 HG13 -0.02 -0.03 0.00 -0.04 1.21 1.12 1y5iC1 ILE 129 HG23 -0.07 -0.01 -0.02 -0.04 0.93 0.79 1y5iC1 ILE 129 HD13 0.01 0.03 -0.06 -0.04 0.88 0.81 1y5iC1 LEU 130 H -0.06 0.46 -0.26 -0.55 8.37 7.95 1y5iC1 LEU 130 HA -0.09 0.02 0.43 -0.75 4.35 3.96 1y5iC1 LEU 130 HB2 -0.15 0.02 0.11 -0.04 1.64 1.58 1y5iC1 LEU 130 HB3 -0.10 0.14 0.14 -0.04 1.64 1.77 1y5iC1 LEU 130 HG -0.12 -0.03 -0.19 -0.04 1.64 1.26 1y5iC1 LEU 130 HD13 -0.36 -0.02 0.05 -0.04 0.93 0.57 1y5iC1 LEU 130 HD23 -0.17 -0.01 -0.14 -0.04 0.89 0.53 1y5iC1 SER 131 H -0.04 0.62 -0.13 -0.55 8.46 8.36 1y5iC1 SER 131 HA -0.02 -0.01 0.46 -0.75 4.49 4.17 1y5iC1 SER 131 HB2 -0.02 0.14 0.19 -0.04 3.95 4.22 1y5iC1 SER 131 HB3 -0.01 -0.08 0.02 -0.04 3.93 3.81 1y5iC1 LEU 132 H -0.00 0.65 -0.12 -0.55 8.37 8.35 1y5iC1 LEU 132 HA 0.01 -0.01 0.43 -0.75 4.35 4.02 1y5iC1 LEU 132 HB2 0.01 0.13 0.08 -0.04 1.64 1.82 1y5iC1 LEU 132 HB3 0.02 -0.05 0.02 -0.04 1.64 1.59 1y5iC1 LEU 132 HG 0.01 0.27 0.06 -0.04 1.64 1.95 1y5iC1 LEU 132 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.83 1y5iC1 LEU 132 HD23 0.02 -0.03 -0.04 -0.04 0.89 0.81 1y5iC1 LEU 133 H 0.01 0.44 -0.27 -0.55 8.37 8.00 1y5iC1 LEU 133 HA 0.04 0.03 0.51 -0.75 4.35 4.18 1y5iC1 LEU 133 HB2 0.05 0.11 0.18 -0.04 1.64 1.94 1y5iC1 LEU 133 HB3 0.19 -0.06 0.00 -0.04 1.64 1.73 1y5iC1 LEU 133 HG 0.03 0.10 0.04 -0.04 1.64 1.76 1y5iC1 LEU 133 HD13 0.10 -0.02 -0.08 -0.04 0.93 0.89 1y5iC1 LEU 133 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.87 1y5iC1 VAL 134 H 0.02 0.61 -0.09 -0.55 8.24 8.23 1y5iC1 VAL 134 HA 0.07 0.00 0.42 -0.75 4.13 3.87 1y5iC1 VAL 134 HB 0.01 0.14 0.20 -0.04 2.12 2.43 1y5iC1 VAL 134 HG13 0.03 -0.02 -0.13 -0.04 0.97 0.81 1y5iC1 VAL 134 HG23 0.01 0.01 -0.08 -0.04 0.95 0.85 1y5iC1 ILE 135 H 0.02 0.63 -0.09 -0.55 8.25 8.27 1y5iC1 ILE 135 HA 0.02 0.01 0.45 -0.75 4.18 3.91 1y5iC1 ILE 135 HB 0.02 0.11 0.15 -0.04 1.89 2.13 1y5iC1 ILE 135 HG12 0.02 -0.06 0.02 -0.04 1.49 1.43 1y5iC1 ILE 135 HG13 0.01 0.05 0.06 -0.04 1.21 1.30 1y5iC1 ILE 135 HG23 0.01 -0.02 -0.16 -0.04 0.93 0.72 1y5iC1 ILE 135 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 1y5iC1 GLN 136 H 0.03 0.66 -0.18 -0.55 8.47 8.44 1y5iC1 GLN 136 HA 0.06 -0.04 0.37 -0.75 4.36 4.00 1y5iC1 GLN 136 HB2 -0.00 0.06 0.09 -0.04 2.15 2.25 1y5iC1 GLN 136 HB3 0.03 0.10 0.16 -0.04 2.02 2.27 1y5iC1 GLN 136 HG2 -0.05 0.02 -0.06 -0.04 2.40 2.26 1y5iC1 GLN 136 HG3 0.06 -0.03 -0.21 -0.04 2.39 2.17 1y5iC1 GLN 136 HE21 -0.80 0.42 0.11 -0.04 6.97 6.66 1y5iC1 GLN 136 HE22 -0.43 -0.01 -0.02 -0.04 7.69 7.20 1y5iC1 CYS 137 H 0.06 0.58 -0.24 -0.55 8.50 8.36 1y5iC1 CYS 137 HA 0.08 0.02 0.45 -0.75 4.58 4.38 1y5iC1 CYS 137 HB2 0.06 0.11 0.11 -0.04 2.97 3.21 1y5iC1 CYS 137 HB3 0.05 0.08 0.11 -0.04 2.97 3.17 1y5iC1 ALA 138 H 0.04 0.55 -0.14 -0.55 8.40 8.30 1y5iC1 ALA 138 HA 0.01 0.01 0.51 -0.75 4.34 4.12 1y5iC1 ALA 138 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 1y5iC1 LEU 139 H 0.05 0.72 -0.05 -0.55 8.37 8.54 1y5iC1 LEU 139 HA -0.03 -0.02 0.40 -0.75 4.35 3.95 1y5iC1 LEU 139 HB2 0.19 0.15 0.15 -0.04 1.64 2.09 1y5iC1 LEU 139 HB3 0.08 -0.08 -0.05 -0.04 1.64 1.56 1y5iC1 LEU 139 HG 0.03 0.15 -0.02 -0.04 1.64 1.75 1y5iC1 LEU 139 HD13 0.00 -0.03 -0.15 -0.04 0.93 0.71 1y5iC1 LEU 139 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.78 1y5iC1 GLY 140 H 0.07 0.57 -0.31 -0.55 8.43 8.22 1y5iC1 GLY 140 HA2 -0.65 -0.04 0.36 -0.51 4.01 3.17 1y5iC1 GLY 140 HA3 -0.11 0.11 0.30 -0.51 4.01 3.80 1y5iC1 LEU 141 H -0.03 0.54 -0.07 -0.55 8.37 8.27 1y5iC1 LEU 141 HA -0.04 0.01 0.43 -0.75 4.35 4.00 1y5iC1 LEU 141 HB2 -0.01 0.10 0.18 -0.04 1.64 1.86 1y5iC1 LEU 141 HB3 -0.02 -0.06 0.03 -0.04 1.64 1.56 1y5iC1 LEU 141 HG -0.00 0.16 0.07 -0.04 1.64 1.83 1y5iC1 LEU 141 HD13 0.00 -0.00 -0.14 -0.04 0.93 0.74 1y5iC1 LEU 141 HD23 -0.02 -0.03 0.03 -0.04 0.89 0.84 1y5iC1 LEU 142 H -0.05 0.59 -0.26 -0.55 8.37 8.10 1y5iC1 LEU 142 HA 0.01 -0.00 0.43 -0.75 4.35 4.03 1y5iC1 LEU 142 HB2 -0.04 0.22 0.21 -0.04 1.64 1.99 1y5iC1 LEU 142 HB3 -0.06 -0.08 -0.01 -0.04 1.64 1.45 1y5iC1 LEU 142 HG 0.05 -0.07 0.06 -0.04 1.64 1.63 1y5iC1 LEU 142 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 1y5iC1 LEU 142 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 1y5iC1 THR 143 H -0.17 0.52 -0.44 -0.55 8.28 7.64 1y5iC1 THR 143 HA -0.34 -0.04 0.50 -0.75 4.39 3.76 1y5iC1 THR 143 HB -0.77 -0.16 0.04 -0.04 4.32 3.38 1y5iC1 THR 143 HG23 -0.53 0.05 -0.08 -0.04 1.22 0.63 1y5iC1 ILE 144 H -0.04 0.51 -0.27 -0.55 8.25 7.91 1y5iC1 ILE 144 HA 0.02 -0.04 0.38 -0.75 4.18 3.78 1y5iC1 ILE 144 HB -0.04 0.23 0.20 -0.04 1.89 2.23 1y5iC1 ILE 144 HG12 -0.03 -0.09 0.06 -0.04 1.49 1.39 1y5iC1 ILE 144 HG13 -0.04 0.10 0.15 -0.04 1.21 1.38 1y5iC1 ILE 144 HG23 -0.10 -0.03 -0.07 -0.04 0.93 0.69 1y5iC1 ILE 144 HD13 -0.06 0.01 0.11 -0.04 0.88 0.90 1y5iC1 PRO 145 HA -0.07 0.05 0.48 -0.51 4.44 4.39 1y5iC1 PRO 145 HB2 -0.26 0.01 -0.00 -0.04 2.28 1.98 1y5iC1 PRO 145 HB3 -0.10 0.02 0.09 -0.04 2.02 1.99 1y5iC1 PRO 145 HG2 0.04 0.15 0.06 -0.04 2.03 2.24 1y5iC1 PRO 145 HG3 -0.03 0.01 0.07 -0.04 2.03 2.04 1y5iC1 PRO 145 HD2 0.02 0.18 -0.10 -0.04 3.68 3.74 1y5iC1 PRO 145 HD3 -0.03 0.10 0.08 -0.04 3.65 3.76 1y5iC1 PHE 146 H 0.24 0.34 -0.41 -0.55 8.34 7.96 1y5iC1 PHE 146 HA 0.06 0.08 0.57 -0.75 4.62 4.58 1y5iC1 PHE 146 HB2 -0.20 0.18 0.16 -0.04 3.15 3.25 1y5iC1 PHE 146 HB3 0.14 -0.10 0.06 -0.04 3.06 3.13 1y5iC1 PHE 146 HD2 -0.05 0.11 0.10 -0.04 7.28 7.40 1y5iC1 PHE 146 HE2 -0.03 0.04 0.03 -0.04 7.38 7.38 1y5iC1 PHE 146 HZ -0.02 0.01 0.01 -0.04 7.32 7.27 1y5iC1 SER 147 H 0.24 0.60 0.03 -0.55 8.46 8.78 1y5iC1 SER 147 HA 0.29 -0.04 0.48 -0.75 4.49 4.46 1y5iC1 SER 147 HB2 0.13 0.17 0.13 -0.04 3.95 4.34 1y5iC1 SER 147 HB3 0.12 -0.05 -0.01 -0.04 3.93 3.95 1y5iC1 ALA 148 H 0.06 0.44 -0.34 -0.55 8.40 8.01 1y5iC1 ALA 148 HA 0.04 0.01 0.32 -0.75 4.34 3.95 1y5iC1 ALA 148 HB3 -0.02 0.05 0.08 -0.04 1.41 1.48 1y5iC1 GLN 149 H 0.06 0.31 -0.58 -0.55 8.47 7.72 1y5iC1 GLN 149 HA -0.11 0.06 0.51 -0.75 4.36 4.06 1y5iC1 GLN 149 HB2 0.10 0.21 0.15 -0.04 2.15 2.57 1y5iC1 GLN 149 HB3 -0.24 -0.07 0.14 -0.04 2.02 1.82 1y5iC1 GLN 149 HG2 -0.11 -0.04 0.06 -0.04 2.40 2.27 1y5iC1 GLN 149 HG3 -0.10 0.19 0.10 -0.04 2.39 2.54 1y5iC1 GLN 149 HE21 -0.19 -0.05 0.01 -0.04 6.97 6.70 1y5iC1 GLN 149 HE22 -0.17 0.01 0.01 -0.04 7.69 7.50 1y5iC1 HIS 150 H 0.13 0.57 -0.59 -0.55 8.41 7.97 1y5iC1 HIS 150 HA 0.02 0.16 0.85 -0.75 4.63 4.90 1y5iC1 HIS 150 HB2 0.03 0.01 0.21 -0.04 3.26 3.46 1y5iC1 HIS 150 HB3 0.01 -0.23 0.20 -0.04 3.20 3.13 1y5iC1 HIS 150 HD2 0.01 -0.04 0.03 -0.04 6.97 6.92 1y5iC1 HIS 150 HE1 0.09 -0.01 -0.01 -0.04 7.75 7.78 1y5iC1 MET 151 H 0.02 0.30 -0.04 -0.55 8.47 8.20 1y5iC1 MET 151 HA 0.06 0.13 0.43 -0.75 4.52 4.39 1y5iC1 MET 151 HB2 0.02 0.00 0.08 -0.04 2.15 2.22 1y5iC1 MET 151 HB3 0.04 0.00 0.14 -0.04 2.03 2.17 1y5iC1 MET 151 HG2 0.02 0.26 0.11 -0.04 2.63 2.98 1y5iC1 MET 151 HG3 0.04 -0.01 0.07 -0.04 2.56 2.62 1y5iC1 MET 151 HE3 0.13 -0.00 0.02 -0.04 2.10 2.20 1y5iC1 ASP 152 H 0.06 0.05 -0.50 -0.55 8.40 7.47 1y5iC1 ASP 152 HA 0.03 0.16 0.61 -0.75 4.63 4.68 1y5iC1 ASP 152 HB2 0.02 0.04 0.14 -0.04 2.71 2.87 1y5iC1 ASP 152 HB3 0.03 0.04 0.06 -0.04 2.70 2.79 1y5iC1 GLY 153 H 0.05 0.48 -0.27 -0.55 8.43 8.14 1y5iC1 GLY 153 HA2 0.01 0.04 0.28 -0.51 4.01 3.83 1y5iC1 GLY 153 HA3 0.01 0.08 0.33 -0.51 4.01 3.92 1y5iC1 SER 154 H 0.03 0.09 -0.23 -0.55 8.46 7.81 1y5iC1 SER 154 HA -0.03 0.13 0.35 -0.75 4.49 4.18 1y5iC1 SER 154 HB2 -0.03 0.08 0.02 -0.04 3.95 3.98 1y5iC1 SER 154 HB3 0.02 0.03 0.04 -0.04 3.93 3.98 1y5iC1 GLU 155 H -0.11 0.13 -0.07 -0.55 8.60 8.01 1y5iC1 GLU 155 HA -0.28 0.15 0.47 -0.75 4.29 3.88 1y5iC1 GLU 155 HB2 -0.22 -0.00 0.09 -0.04 2.09 1.92 1y5iC1 GLU 155 HB3 -0.64 -0.01 0.01 -0.04 1.99 1.31 1y5iC1 GLU 155 HG2 -0.53 -0.03 0.05 -0.04 2.34 1.79 1y5iC1 GLU 155 HG3 -0.08 0.08 0.00 -0.04 2.34 2.31 1y5iC1 MET 156 H -0.12 0.06 -0.22 -0.55 8.47 7.65 1y5iC1 MET 156 HA -0.18 0.03 0.38 -0.75 4.52 4.00 1y5iC1 MET 156 HB2 -0.06 -0.04 0.08 -0.04 2.15 2.09 1y5iC1 MET 156 HB3 -0.05 0.11 0.10 -0.04 2.03 2.15 1y5iC1 MET 156 HG2 -0.06 0.06 -0.19 -0.04 2.63 2.40 1y5iC1 MET 156 HG3 -0.07 -0.02 0.02 -0.04 2.56 2.45 1y5iC1 MET 156 HE3 -0.02 0.01 -0.09 -0.04 2.10 1.96 1y5iC1 MET 157 H -0.08 0.46 -0.24 -0.55 8.47 8.07 1y5iC1 MET 157 HA -0.06 0.04 0.39 -0.75 4.52 4.14 1y5iC1 MET 157 HB2 -0.04 0.05 0.11 -0.04 2.15 2.23 1y5iC1 MET 157 HB3 -0.04 0.11 0.08 -0.04 2.03 2.14 1y5iC1 MET 157 HG2 -0.01 -0.02 -0.00 -0.04 2.63 2.55 1y5iC1 MET 157 HG3 -0.02 0.00 0.00 -0.04 2.56 2.50 1y5iC1 MET 157 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.05 1y5iC1 LYS 158 H -0.11 0.32 -0.26 -0.55 8.42 7.82 1y5iC1 LYS 158 HA 0.01 0.07 0.51 -0.75 4.32 4.16 1y5iC1 LYS 158 HB2 -0.18 0.04 0.22 -0.04 1.87 1.90 1y5iC1 LYS 158 HB3 -0.10 0.07 0.03 -0.04 1.79 1.75 1y5iC1 LYS 158 HG2 -0.04 0.07 0.12 -0.04 1.46 1.57 1y5iC1 LYS 158 HG3 -0.09 0.08 0.13 -0.04 1.46 1.55 1y5iC1 LYS 158 HD2 -0.18 -0.18 -0.02 -0.04 1.69 1.27 1y5iC1 LYS 158 HD3 -0.12 0.03 -0.12 -0.04 1.68 1.44 1y5iC1 LYS 158 HE2 -0.06 0.08 -0.00 -0.04 2.99 2.96 1y5iC1 LYS 158 HE3 -0.08 -0.10 -0.05 -0.04 2.99 2.71 1y5iC1 LEU 159 H -0.18 0.49 0.01 -0.55 8.37 8.15 1y5iC1 LEU 159 HA -0.05 -0.00 0.38 -0.75 4.35 3.92 1y5iC1 LEU 159 HB2 -0.17 0.08 0.14 -0.04 1.64 1.65 1y5iC1 LEU 159 HB3 -0.07 -0.00 -0.02 -0.04 1.64 1.51 1y5iC1 LEU 159 HG -0.28 -0.03 -0.03 -0.04 1.64 1.27 1y5iC1 LEU 159 HD13 -0.28 -0.02 -0.05 -0.04 0.93 0.55 1y5iC1 LEU 159 HD23 -0.66 -0.04 -0.06 -0.04 0.89 0.09 1y5iC1 VAL 160 H -0.07 0.64 -0.16 -0.55 8.24 8.10 1y5iC1 VAL 160 HA -0.05 0.03 0.47 -0.75 4.13 3.83 1y5iC1 VAL 160 HB -0.07 0.05 0.12 -0.04 2.12 2.17 1y5iC1 VAL 160 HG13 -0.09 0.01 -0.05 -0.04 0.97 0.79 1y5iC1 VAL 160 HG23 -0.07 -0.00 0.00 -0.04 0.95 0.84 1y5iC1 GLY 161 H -0.09 0.40 -0.30 -0.55 8.43 7.90 1y5iC1 GLY 161 HA2 -0.33 0.02 0.44 -0.51 4.01 3.63 1y5iC1 GLY 161 HA3 -0.40 0.07 0.36 -0.51 4.01 3.52 1y5iC1 TRP 162 H 0.09 0.57 -0.11 -0.55 7.97 7.97 1y5iC1 TRP 162 HA -0.09 0.03 0.51 -0.75 4.62 4.32 1y5iC1 TRP 162 HB2 -0.05 -0.03 0.04 -0.04 3.23 3.14 1y5iC1 TRP 162 HB3 -0.12 0.13 0.17 -0.04 3.23 3.37 1y5iC1 TRP 162 HD1 0.04 0.01 -0.47 -0.04 7.22 6.77 1y5iC1 TRP 162 HE1 0.18 0.29 0.09 -0.04 10.20 10.72 1y5iC1 TRP 162 HE3 -0.10 0.13 0.03 -0.04 7.59 7.61 1y5iC1 TRP 162 HZ2 0.07 0.02 -0.00 -0.04 7.44 7.49 1y5iC1 TRP 162 HZ3 -0.07 -0.00 -0.01 -0.04 7.13 7.01 1y5iC1 TRP 162 HH2 -0.04 0.00 -0.02 -0.04 7.19 7.09 1y5iC1 ALA 163 H 0.16 0.62 -0.02 -0.55 8.40 8.60 1y5iC1 ALA 163 HA -0.91 -0.05 0.38 -0.75 4.34 3.00 1y5iC1 ALA 163 HB3 -0.08 0.03 0.12 -0.04 1.41 1.44 1y5iC1 GLN 164 H -0.23 0.63 -0.13 -0.55 8.47 8.19 1y5iC1 GLN 164 HA -0.23 0.03 0.46 -0.75 4.36 3.87 1y5iC1 GLN 164 HB2 -0.24 0.05 0.15 -0.04 2.15 2.07 1y5iC1 GLN 164 HB3 -0.18 -0.09 0.03 -0.04 2.02 1.74 1y5iC1 GLN 164 HG2 -0.17 0.13 0.17 -0.04 2.40 2.48 1y5iC1 GLN 164 HG3 -0.16 0.02 0.03 -0.04 2.39 2.25 1y5iC1 GLN 164 HE21 -0.10 -0.17 -0.29 -0.04 6.97 6.37 1y5iC1 GLN 164 HE22 -0.11 0.06 -0.19 -0.04 7.69 7.40 1y5iC1 SER 165 H -0.32 0.52 -0.19 -0.55 8.46 7.92 1y5iC1 SER 165 HA -0.12 -0.02 0.43 -0.75 4.49 4.03 1y5iC1 SER 165 HB2 -0.18 0.06 0.23 -0.04 3.95 4.02 1y5iC1 SER 165 HB3 0.03 0.07 0.05 -0.04 3.93 4.03 1y5iC1 VAL 166 H -0.56 0.60 -0.06 -0.55 8.24 7.67 1y5iC1 VAL 166 HA -0.31 -0.03 0.44 -0.75 4.13 3.48 1y5iC1 VAL 166 HB -0.92 0.16 0.21 -0.04 2.12 1.53 1y5iC1 VAL 166 HG13 -0.81 -0.03 -0.15 -0.04 0.97 -0.06 1y5iC1 VAL 166 HG23 -1.14 0.01 0.04 -0.04 0.95 -0.18 1y5iC1 VAL 167 H -0.39 0.64 -0.02 -0.55 8.24 7.92 1y5iC1 VAL 167 HA -0.42 0.04 0.35 -0.75 4.13 3.34 1y5iC1 VAL 167 HB -0.16 -0.06 0.13 -0.04 2.12 1.99 1y5iC1 VAL 167 HG13 -0.33 0.02 0.03 -0.04 0.97 0.65 1y5iC1 VAL 167 HG23 -0.18 0.03 -0.02 -0.04 0.95 0.74 1y5iC1 THR 168 H -0.12 0.37 -0.41 -0.55 8.28 7.57 1y5iC1 THR 168 HA 0.20 0.16 0.94 -0.75 4.39 4.93 1y5iC1 THR 168 HB 0.21 -0.09 0.17 -0.04 4.32 4.57 1y5iC1 THR 168 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.15 1y5iC1 PHE 169 H -0.28 0.43 -0.27 -0.55 8.34 7.66 1y5iC1 PHE 169 HA 0.09 0.06 0.33 -0.75 4.62 4.35 1y5iC1 PHE 169 HB2 -0.05 0.12 0.01 -0.04 3.15 3.19 1y5iC1 PHE 169 HB3 -0.13 -0.11 0.19 -0.04 3.06 2.97 1y5iC1 PHE 169 HD2 -0.13 -0.05 -0.24 -0.04 7.28 6.81 1y5iC1 PHE 169 HE2 0.03 -0.00 -0.00 -0.04 7.38 7.37 1y5iC1 PHE 169 HZ 0.07 -0.05 -0.01 -0.04 7.32 7.29 1y5iC1 HIS 170 H 0.17 0.61 -0.02 -0.55 8.41 8.62 1y5iC1 HIS 170 HA 0.05 0.07 0.76 -0.75 4.63 4.74 1y5iC1 HIS 170 HB2 0.00 0.02 0.17 -0.04 3.26 3.41 1y5iC1 HIS 170 HB3 0.04 0.03 -0.05 -0.04 3.20 3.19 1y5iC1 HIS 170 HD2 0.03 -0.04 0.00 -0.04 6.97 6.92 1y5iC1 HIS 170 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.71 1y5iC1 GLY 171 H 0.03 0.12 0.14 -0.55 8.43 8.17 1y5iC1 GLY 171 HA2 0.08 0.04 0.32 -0.51 4.01 3.94 1y5iC1 GLY 171 HA3 0.05 0.02 0.34 -0.51 4.01 3.91 1y5iC1 GLY 172 H 0.10 0.10 0.19 -0.55 8.43 8.27 1y5iC1 GLY 172 HA2 0.09 -0.04 0.33 -0.51 4.01 3.88 1y5iC1 GLY 172 HA3 0.07 0.18 0.51 -0.51 4.01 4.27 1y5iC1 ALA 173 H 0.14 0.19 -0.09 -0.55 8.40 8.09 1y5iC1 ALA 173 HA 0.30 0.12 0.35 -0.75 4.34 4.36 1y5iC1 ALA 173 HB3 -0.02 0.08 0.09 -0.04 1.41 1.52 1y5iC1 SER 174 H 0.26 0.06 -0.29 -0.55 8.46 7.95 1y5iC1 SER 174 HA 0.29 0.09 0.29 -0.75 4.49 4.41 1y5iC1 SER 174 HB2 0.18 -0.01 -0.10 -0.04 3.95 3.99 1y5iC1 SER 174 HB3 0.32 0.01 -0.12 -0.04 3.93 4.10 1y5iC1 GLN 175 H 0.10 0.48 -0.47 -0.55 8.47 8.03 1y5iC1 GLN 175 HA 0.00 -0.01 0.40 -0.75 4.36 4.00 1y5iC1 GLN 175 HB2 -0.10 0.24 0.12 -0.04 2.15 2.37 1y5iC1 GLN 175 HB3 -0.09 -0.03 0.03 -0.04 2.02 1.90 1y5iC1 GLN 175 HG2 0.01 -0.05 0.01 -0.04 2.40 2.33 1y5iC1 GLN 175 HG3 0.04 -0.11 0.01 -0.04 2.39 2.28 1y5iC1 GLN 175 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 1y5iC1 GLN 175 HE22 0.03 -0.05 -0.00 -0.04 7.69 7.62 1y5iC1 HIS 176 H 0.12 0.48 -0.17 -0.55 8.41 8.29 1y5iC1 HIS 176 HA 0.00 0.03 0.39 -0.75 4.63 4.30 1y5iC1 HIS 176 HB2 0.16 0.13 0.07 -0.04 3.26 3.58 1y5iC1 HIS 176 HB3 0.04 0.07 0.10 -0.04 3.20 3.37 1y5iC1 HIS 176 HD2 0.06 0.02 0.04 -0.04 6.97 7.04 1y5iC1 HIS 176 HE1 -0.03 -0.03 -0.01 -0.04 7.75 7.64 1y5iC1 LEU 177 H 0.02 0.30 -0.50 -0.55 8.37 7.65 1y5iC1 LEU 177 HA -0.14 0.09 0.47 -0.75 4.35 4.01 1y5iC1 LEU 177 HB2 -0.29 0.16 0.02 -0.04 1.64 1.49 1y5iC1 LEU 177 HB3 -0.42 -0.12 0.06 -0.04 1.64 1.13 1y5iC1 LEU 177 HG -0.29 0.06 -0.04 -0.04 1.64 1.32 1y5iC1 LEU 177 HD13 -1.49 -0.02 -0.04 -0.04 0.93 -0.65 1y5iC1 LEU 177 HD23 -0.47 0.00 -0.16 -0.04 0.89 0.22 1y5iC1 ASP 178 H -0.05 0.46 -0.38 -0.55 8.40 7.88 1y5iC1 ASP 178 HA -0.04 -0.09 0.39 -0.75 4.63 4.13 1y5iC1 ASP 178 HB2 -0.04 0.12 0.13 -0.04 2.71 2.89 1y5iC1 ASP 178 HB3 -0.02 -0.05 -0.02 -0.04 2.70 2.57 1y5iC1 GLY 179 H -0.03 0.07 0.20 -0.55 8.43 8.12 1y5iC1 GLY 179 HA2 -0.01 -0.05 0.34 -0.51 4.01 3.79 1y5iC1 GLY 179 HA3 -0.03 0.08 0.44 -0.51 4.01 3.99 1y5iC1 VAL 180 H -0.10 0.56 -0.22 -0.55 8.24 7.94 1y5iC1 VAL 180 HA -0.12 0.01 0.45 -0.75 4.13 3.71 1y5iC1 VAL 180 HB -0.21 0.12 0.05 -0.04 2.12 2.04 1y5iC1 VAL 180 HG13 -0.19 0.03 -0.16 -0.04 0.97 0.62 1y5iC1 VAL 180 HG23 -0.37 -0.04 0.05 -0.04 0.95 0.55 1y5iC1 ALA 181 H 0.19 0.08 0.15 -0.55 8.40 8.28 1y5iC1 ALA 181 HA 0.11 0.12 0.44 -0.75 4.34 4.26 1y5iC1 ALA 181 HB3 0.12 0.01 0.13 -0.04 1.41 1.62 1y5iC1 PHE 182 H 0.13 0.19 0.18 -0.55 8.34 8.29 1y5iC1 PHE 182 HA -0.08 0.12 0.33 -0.75 4.62 4.24 1y5iC1 PHE 182 HB2 -0.05 0.07 0.15 -0.04 3.15 3.27 1y5iC1 PHE 182 HB3 -0.12 0.00 0.07 -0.04 3.06 2.97 1y5iC1 PHE 182 HD2 -0.06 0.03 -0.05 -0.04 7.28 7.16 1y5iC1 PHE 182 HE2 -0.02 0.02 -0.04 -0.04 7.38 7.30 1y5iC1 PHE 182 HZ -0.04 0.02 -0.04 -0.04 7.32 7.23 1y5iC1 ILE 183 H -0.37 0.10 -0.24 -0.55 8.25 7.18 1y5iC1 ILE 183 HA -0.33 0.06 0.34 -0.75 4.18 3.50 1y5iC1 ILE 183 HB -0.82 0.02 0.05 -0.04 1.89 1.10 1y5iC1 ILE 183 HG12 -0.47 0.11 -0.25 -0.04 1.49 0.84 1y5iC1 ILE 183 HG13 -0.48 0.01 -0.21 -0.04 1.21 0.50 1y5iC1 ILE 183 HG23 -1.32 0.01 -0.06 -0.04 0.93 -0.49 1y5iC1 ILE 183 HD13 -0.20 -0.01 0.03 -0.04 0.88 0.66 1y5iC1 PHE 184 H -0.31 0.30 -0.30 -0.55 8.34 7.48 1y5iC1 PHE 184 HA -0.16 0.06 0.34 -0.75 4.62 4.10 1y5iC1 PHE 184 HB2 -0.24 0.18 0.00 -0.04 3.15 3.06 1y5iC1 PHE 184 HB3 -0.22 0.01 -0.03 -0.04 3.06 2.79 1y5iC1 PHE 184 HD2 -0.15 0.03 0.03 -0.04 7.28 7.16 1y5iC1 PHE 184 HE2 -0.03 0.01 -0.04 -0.04 7.38 7.28 1y5iC1 PHE 184 HZ 0.03 0.01 -0.09 -0.04 7.32 7.23 1y5iC1 ARG 185 H -0.26 0.30 -0.28 -0.55 8.46 7.68 1y5iC1 ARG 185 HA -0.28 0.08 0.47 -0.75 4.34 3.85 1y5iC1 ARG 185 HB2 -0.56 0.12 0.15 -0.04 1.90 1.57 1y5iC1 ARG 185 HB3 -0.15 -0.04 -0.03 -0.04 1.80 1.54 1y5iC1 ARG 185 HG2 -0.78 -0.00 -0.03 -0.04 1.67 0.82 1y5iC1 ARG 185 HG3 -0.34 0.03 -0.09 -0.04 1.67 1.23 1y5iC1 ARG 185 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.11 1y5iC1 ARG 185 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.10 1y5iC1 LEU 186 H -0.49 0.46 -0.10 -0.55 8.37 7.69 1y5iC1 LEU 186 HA -0.30 0.01 0.38 -0.75 4.35 3.69 1y5iC1 LEU 186 HB2 -0.24 0.14 0.14 -0.04 1.64 1.64 1y5iC1 LEU 186 HB3 -0.15 -0.02 -0.04 -0.04 1.64 1.38 1y5iC1 LEU 186 HG -0.91 0.05 -0.00 -0.04 1.64 0.74 1y5iC1 LEU 186 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 1y5iC1 LEU 186 HD23 -0.10 -0.01 -0.02 -0.04 0.89 0.72 1y5iC1 HIS 187 H -0.07 0.54 -0.11 -0.55 8.41 8.23 1y5iC1 HIS 187 HA -0.06 -0.00 0.36 -0.75 4.63 4.18 1y5iC1 HIS 187 HB2 -0.12 0.06 0.01 -0.04 3.26 3.18 1y5iC1 HIS 187 HB3 -0.06 0.08 0.08 -0.04 3.20 3.26 1y5iC1 HIS 187 HD2 -0.02 -0.05 -0.02 -0.04 6.97 6.83 1y5iC1 HIS 187 HE1 0.30 0.01 -0.05 -0.04 7.75 7.96 1y5iC1 LEU 188 H -0.03 0.54 -0.25 -0.55 8.37 8.09 1y5iC1 LEU 188 HA -0.02 0.02 0.38 -0.75 4.35 3.97 1y5iC1 LEU 188 HB2 -0.05 0.11 0.15 -0.04 1.64 1.80 1y5iC1 LEU 188 HB3 -0.21 -0.03 -0.01 -0.04 1.64 1.34 1y5iC1 LEU 188 HG -0.17 0.29 0.08 -0.04 1.64 1.79 1y5iC1 LEU 188 HD13 -1.24 -0.02 -0.04 -0.04 0.93 -0.41 1y5iC1 LEU 188 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.81 1y5iC1 VAL 189 H -0.08 0.51 -0.17 -0.55 8.24 7.95 1y5iC1 VAL 189 HA 0.02 0.05 0.49 -0.75 4.13 3.94 1y5iC1 VAL 189 HB -0.26 0.09 0.17 -0.04 2.12 2.09 1y5iC1 VAL 189 HG13 -0.31 -0.02 -0.12 -0.04 0.97 0.47 1y5iC1 VAL 189 HG23 -0.58 0.01 0.01 -0.04 0.95 0.35 1y5iC1 LEU 190 H -0.08 0.65 -0.02 -0.55 8.37 8.37 1y5iC1 LEU 190 HA 0.03 0.01 0.47 -0.75 4.35 4.11 1y5iC1 LEU 190 HB2 -0.04 -0.01 0.08 -0.04 1.64 1.63 1y5iC1 LEU 190 HB3 -0.07 0.09 0.12 -0.04 1.64 1.74 1y5iC1 LEU 190 HG -0.01 0.02 -0.13 -0.04 1.64 1.47 1y5iC1 LEU 190 HD13 0.03 -0.02 0.05 -0.04 0.93 0.94 1y5iC1 LEU 190 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 1y5iC1 GLY 191 H -0.09 0.59 -0.19 -0.55 8.43 8.19 1y5iC1 GLY 191 HA2 -0.01 -0.00 0.35 -0.51 4.01 3.84 1y5iC1 GLY 191 HA3 -0.01 0.11 0.29 -0.51 4.01 3.88 1y5iC1 MET 192 H 0.11 0.51 -0.17 -0.55 8.47 8.38 1y5iC1 MET 192 HA 0.15 0.06 0.50 -0.75 4.52 4.47 1y5iC1 MET 192 HB2 0.19 0.09 0.13 -0.04 2.15 2.52 1y5iC1 MET 192 HB3 -0.12 -0.08 -0.01 -0.04 2.03 1.78 1y5iC1 MET 192 HG2 -0.00 -0.03 0.03 -0.04 2.63 2.58 1y5iC1 MET 192 HG3 0.19 0.21 0.09 -0.04 2.56 3.01 1y5iC1 MET 192 HE3 0.18 0.04 -0.11 -0.04 2.10 2.17 1y5iC1 THR 193 H 0.19 0.51 -0.23 -0.55 8.28 8.20 1y5iC1 THR 193 HA 0.25 -0.02 0.42 -0.75 4.39 4.29 1y5iC1 THR 193 HB 0.13 0.17 0.15 -0.04 4.32 4.72 1y5iC1 THR 193 HG23 0.17 -0.03 -0.06 -0.04 1.22 1.26 1y5iC1 LEU 194 H 0.10 0.47 -0.36 -0.55 8.37 8.03 1y5iC1 LEU 194 HA 0.06 -0.02 0.43 -0.75 4.35 4.06 1y5iC1 LEU 194 HB2 -0.02 0.26 0.15 -0.04 1.64 1.99 1y5iC1 LEU 194 HB3 -0.08 -0.06 -0.03 -0.04 1.64 1.43 1y5iC1 LEU 194 HG 0.03 0.10 -0.01 -0.04 1.64 1.72 1y5iC1 LEU 194 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 1y5iC1 LEU 194 HD23 0.01 -0.04 -0.06 -0.04 0.89 0.77 1y5iC1 PHE 195 H 0.21 0.34 -0.26 -0.55 8.34 8.08 1y5iC1 PHE 195 HA -0.09 0.03 0.48 -0.75 4.62 4.28 1y5iC1 PHE 195 HB2 -0.17 0.14 0.13 -0.04 3.15 3.21 1y5iC1 PHE 195 HB3 -0.29 -0.00 -0.09 -0.04 3.06 2.63 1y5iC1 PHE 195 HD2 -1.06 0.11 0.04 -0.04 7.28 6.34 1y5iC1 PHE 195 HE2 -0.50 -0.01 -0.05 -0.04 7.38 6.78 1y5iC1 PHE 195 HZ -0.21 -0.01 -0.05 -0.04 7.32 7.01 1y5iC1 LEU 196 H 0.16 0.36 -0.22 -0.55 8.37 8.13 1y5iC1 LEU 196 HA 0.20 0.08 0.47 -0.75 4.35 4.35 1y5iC1 LEU 196 HB2 0.05 -0.05 0.12 -0.04 1.64 1.71 1y5iC1 LEU 196 HB3 0.18 0.14 0.19 -0.04 1.64 2.12 1y5iC1 LEU 196 HG 0.27 0.02 -0.21 -0.04 1.64 1.68 1y5iC1 LEU 196 HD13 0.14 -0.02 -0.05 -0.04 0.93 0.97 1y5iC1 LEU 196 HD23 0.27 -0.02 -0.04 -0.04 0.89 1.06 1y5iC1 LEU 197 H 0.19 0.49 -0.15 -0.55 8.37 8.35 1y5iC1 LEU 197 HA 0.37 0.07 0.46 -0.75 4.35 4.50 1y5iC1 LEU 197 HB2 0.13 0.08 0.03 -0.04 1.64 1.83 1y5iC1 LEU 197 HB3 0.15 -0.09 -0.02 -0.04 1.64 1.64 1y5iC1 LEU 197 HG 0.18 0.11 0.02 -0.04 1.64 1.90 1y5iC1 LEU 197 HD13 0.10 -0.03 -0.08 -0.04 0.93 0.88 1y5iC1 LEU 197 HD23 0.19 -0.01 -0.06 -0.04 0.89 0.97 1y5iC1 PHE 198 H 0.27 0.31 -0.46 -0.55 8.34 7.91 1y5iC1 PHE 198 HA -0.02 -0.13 0.31 -0.75 4.62 4.03 1y5iC1 PHE 198 HB2 -0.05 0.13 0.18 -0.04 3.15 3.37 1y5iC1 PHE 198 HB3 0.28 0.22 0.11 -0.04 3.06 3.62 1y5iC1 PHE 198 HD2 -0.07 0.05 -0.27 -0.04 7.28 6.95 1y5iC1 PHE 198 HE2 0.03 -0.02 -0.09 -0.04 7.38 7.26 1y5iC1 PHE 198 HZ -0.42 -0.08 -0.07 -0.04 7.32 6.71 1y5iC1 PRO 199 HA 0.02 0.05 0.39 -0.51 4.44 4.39 1y5iC1 PRO 199 HB2 -0.38 0.01 -0.18 -0.04 2.28 1.69 1y5iC1 PRO 199 HB3 0.02 0.04 -0.08 -0.04 2.02 1.95 1y5iC1 PRO 199 HG2 -1.57 0.02 -0.15 -0.04 2.03 0.29 1y5iC1 PRO 199 HG3 -0.23 0.16 -0.11 -0.04 2.03 1.80 1y5iC1 PRO 199 HD2 0.07 0.18 -0.49 -0.04 3.68 3.41 1y5iC1 PRO 199 HD3 0.33 0.14 0.05 -0.04 3.65 4.13 1y5iC1 PHE 200 H -0.17 0.45 -0.56 -0.55 8.34 7.50 1y5iC1 PHE 200 HA 0.05 0.16 0.81 -0.75 4.62 4.88 1y5iC1 PHE 200 HB2 0.06 0.05 0.08 -0.04 3.15 3.30 1y5iC1 PHE 200 HB3 0.05 -0.09 0.16 -0.04 3.06 3.15 1y5iC1 PHE 200 HD2 0.10 0.03 -0.05 -0.04 7.28 7.32 1y5iC1 PHE 200 HE2 0.11 0.02 -0.04 -0.04 7.38 7.43 1y5iC1 PHE 200 HZ 0.11 -0.04 -0.03 -0.04 7.32 7.32 1y5iC1 SER 201 H -0.09 0.46 -0.14 -0.55 8.46 8.15 1y5iC1 SER 201 HA -0.02 0.11 0.80 -0.75 4.49 4.63 1y5iC1 SER 201 HB2 -0.06 -0.15 0.13 -0.04 3.95 3.83 1y5iC1 SER 201 HB3 0.01 0.11 -0.16 -0.04 3.93 3.85 1y5iC1 ARG 202 H -0.12 0.11 0.11 -0.55 8.46 8.02 1y5iC1 ARG 202 HA -0.19 0.21 0.46 -0.75 4.34 4.07 1y5iC1 ARG 202 HB2 -0.22 0.12 0.11 -0.04 1.90 1.87 1y5iC1 ARG 202 HB3 -0.14 -0.01 0.10 -0.04 1.80 1.72 1y5iC1 ARG 202 HG2 -0.11 -0.10 0.05 -0.04 1.67 1.47 1y5iC1 ARG 202 HG3 -0.12 0.00 -0.19 -0.04 1.67 1.32 1y5iC1 ARG 202 HD2 -0.12 -0.07 0.05 -0.04 3.22 3.04 1y5iC1 ARG 202 HD3 -0.12 -0.01 0.01 -0.04 3.22 3.05 1y5iC1 LEU 203 H -0.28 0.09 -0.36 -0.55 8.37 7.28 1y5iC1 LEU 203 HA -0.12 0.02 0.30 -0.75 4.35 3.80 1y5iC1 LEU 203 HB2 -1.00 0.15 0.03 -0.04 1.64 0.78 1y5iC1 LEU 203 HB3 -0.86 -0.00 0.07 -0.04 1.64 0.80 1y5iC1 LEU 203 HG -0.18 -0.06 0.00 -0.04 1.64 1.36 1y5iC1 LEU 203 HD13 -0.06 0.03 -0.03 -0.04 0.93 0.83 1y5iC1 LEU 203 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 1y5iC1 ILE 204 H -0.53 0.35 -0.56 -0.55 8.25 6.96 1y5iC1 ILE 204 HA -0.20 0.03 0.33 -0.75 4.18 3.58 1y5iC1 ILE 204 HB -2.24 -0.03 0.01 -0.04 1.89 -0.41 1y5iC1 ILE 204 HG12 -0.76 0.06 -0.03 -0.04 1.49 0.72 1y5iC1 ILE 204 HG13 -0.51 0.17 0.07 -0.04 1.21 0.90 1y5iC1 ILE 204 HG23 -0.30 0.04 -0.01 -0.04 0.93 0.63 1y5iC1 ILE 204 HD13 -0.85 -0.01 -0.13 -0.04 0.88 -0.15 1y5iC1 HIS 205 H -0.04 0.59 -0.36 -0.55 8.41 8.05 1y5iC1 HIS 205 HA -0.04 0.05 0.24 -0.75 4.63 4.13 1y5iC1 HIS 205 HB2 -0.02 -0.09 -0.04 -0.04 3.26 3.08 1y5iC1 HIS 205 HB3 -0.12 0.12 -0.08 -0.04 3.20 3.08 1y5iC1 HIS 205 HD2 -0.01 -0.05 -0.13 -0.04 6.97 6.74 1y5iC1 HIS 205 HE1 -0.03 -0.06 -0.10 -0.04 7.75 7.51 1y5iC1 ILE 206 H -0.36 0.54 -0.35 -0.55 8.25 7.54 1y5iC1 ILE 206 HA -0.28 -0.01 0.29 -0.75 4.18 3.42 1y5iC1 ILE 206 HB -0.05 0.10 0.07 -0.04 1.89 1.97 1y5iC1 ILE 206 HG12 -0.39 -0.06 0.00 -0.04 1.49 1.00 1y5iC1 ILE 206 HG13 -0.73 -0.03 0.06 -0.04 1.21 0.47 1y5iC1 ILE 206 HG23 -0.25 -0.01 -0.06 -0.04 0.93 0.56 1y5iC1 ILE 206 HD13 -0.10 -0.00 0.02 -0.04 0.88 0.75 1y5iC1 TRP 207 H 0.37 0.31 -0.25 -0.55 7.97 7.86 1y5iC1 TRP 207 HA 0.14 0.01 0.32 -0.75 4.62 4.35 1y5iC1 TRP 207 HB2 0.63 0.20 0.05 -0.04 3.23 4.07 1y5iC1 TRP 207 HB3 0.31 -0.03 -0.04 -0.04 3.23 3.42 1y5iC1 TRP 207 HD1 0.42 0.03 0.06 -0.04 7.22 7.69 1y5iC1 TRP 207 HE1 0.02 0.02 -0.01 -0.04 10.20 10.20 1y5iC1 TRP 207 HE3 0.07 0.01 0.05 -0.04 7.59 7.67 1y5iC1 TRP 207 HZ2 -0.62 0.03 -0.03 -0.04 7.44 6.78 1y5iC1 TRP 207 HZ3 0.02 -0.02 -0.00 -0.04 7.13 7.09 1y5iC1 TRP 207 HH2 0.01 -0.01 -0.02 -0.04 7.19 7.13 1y5iC1 SER 208 H 0.39 0.34 -0.58 -0.55 8.46 8.06 1y5iC1 SER 208 HA 0.26 0.14 0.61 -0.75 4.49 4.74 1y5iC1 SER 208 HB2 0.35 0.09 0.03 -0.04 3.95 4.38 1y5iC1 SER 208 HB3 0.26 -0.08 0.10 -0.04 3.93 4.16 1y5iC1 VAL 209 H 0.10 0.41 -0.35 -0.55 8.24 7.85 1y5iC1 VAL 209 HA 0.03 0.00 0.37 -0.75 4.13 3.77 1y5iC1 VAL 209 HB -0.05 0.06 0.12 -0.04 2.12 2.21 1y5iC1 VAL 209 HG13 0.00 0.01 0.06 -0.04 0.97 1.00 1y5iC1 VAL 209 HG23 -0.03 -0.04 -0.09 -0.04 0.95 0.76 1y5iC1 PRO 210 HA 0.06 0.08 0.49 -0.51 4.44 4.57 1y5iC1 PRO 210 HB2 0.03 -0.07 0.23 -0.04 2.28 2.42 1y5iC1 PRO 210 HB3 0.01 0.09 0.17 -0.04 2.02 2.25 1y5iC1 PRO 210 HG2 0.03 -0.01 0.06 -0.04 2.03 2.07 1y5iC1 PRO 210 HG3 -0.01 0.01 0.09 -0.04 2.03 2.08 1y5iC1 PRO 210 HD2 0.02 0.03 0.17 -0.04 3.68 3.86 1y5iC1 PRO 210 HD3 0.04 0.21 0.19 -0.04 3.65 4.05 1y5iC1 VAL 211 H 0.05 0.67 0.16 -0.55 8.24 8.57 1y5iC1 VAL 211 HA 0.05 0.05 0.31 -0.75 4.13 3.79 1y5iC1 VAL 211 HB 0.03 -0.01 0.01 -0.04 2.12 2.10 1y5iC1 VAL 211 HG13 0.02 0.05 -0.02 -0.04 0.97 0.97 1y5iC1 VAL 211 HG23 0.04 0.05 0.08 -0.04 0.95 1.07 1y5iC1 GLU 212 H 0.05 0.17 -0.06 -0.55 8.60 8.21 1y5iC1 GLU 212 HA 0.03 0.06 0.27 -0.75 4.29 3.89 1y5iC1 GLU 212 HB2 0.03 0.02 0.05 -0.04 2.09 2.14 1y5iC1 GLU 212 HB3 0.03 0.02 0.08 -0.04 1.99 2.09 1y5iC1 GLU 212 HG2 0.06 0.02 -0.06 -0.04 2.34 2.32 1y5iC1 GLU 212 HG3 0.10 0.07 -0.37 -0.04 2.34 2.10 1y5iC1 TYR 213 H 0.18 0.28 -0.56 -0.55 8.29 7.63 1y5iC1 TYR 213 HA 0.00 0.03 0.33 -0.75 4.56 4.17 1y5iC1 TYR 213 HB2 0.02 -0.03 0.09 -0.04 3.06 3.10 1y5iC1 TYR 213 HB3 0.01 0.12 0.08 -0.04 2.98 3.15 1y5iC1 TYR 213 HD2 0.03 0.00 -0.02 -0.04 7.15 7.12 1y5iC1 TYR 213 HE2 0.10 -0.00 -0.03 -0.04 6.85 6.88 1y5iC1 LEU 214 H 0.05 0.39 -0.12 -0.55 8.37 8.14 1y5iC1 LEU 214 HA -0.19 0.02 0.38 -0.75 4.35 3.82 1y5iC1 LEU 214 HB2 -0.01 0.09 0.07 -0.04 1.64 1.75 1y5iC1 LEU 214 HB3 -0.04 -0.04 0.06 -0.04 1.64 1.58 1y5iC1 LEU 214 HG 0.06 0.05 0.10 -0.04 1.64 1.80 1y5iC1 LEU 214 HD13 0.02 -0.01 0.02 -0.04 0.93 0.91 1y5iC1 LEU 214 HD23 0.01 -0.01 0.02 -0.04 0.89 0.86 1y5iC1 THR 215 H -0.06 0.33 -0.43 -0.55 8.28 7.57 1y5iC1 THR 215 HA -0.11 0.21 0.97 -0.75 4.39 4.70 1y5iC1 THR 215 HB -0.05 -0.05 0.13 -0.04 4.32 4.31 1y5iC1 THR 215 HG23 -0.04 -0.02 -0.15 -0.04 1.22 0.97 1y5iC1 ARG 216 H -0.15 0.36 -0.09 -0.55 8.46 8.03 1y5iC1 ARG 216 HA -0.06 0.00 0.55 -0.75 4.34 4.09 1y5iC1 ARG 216 HB2 0.02 0.05 0.04 -0.04 1.90 1.96 1y5iC1 ARG 216 HB3 -0.02 0.04 0.03 -0.04 1.80 1.80 1y5iC1 ARG 216 HG2 0.01 0.13 0.01 -0.04 1.67 1.78 1y5iC1 ARG 216 HG3 0.02 -0.09 -0.00 -0.04 1.67 1.56 1y5iC1 ARG 216 HD2 0.07 -0.08 -0.06 -0.04 3.22 3.11 1y5iC1 ARG 216 HD3 0.15 -0.09 -0.07 -0.04 3.22 3.16 1y5iC1 LYS 217 H -0.05 0.06 0.15 -0.55 8.42 8.03 1y5iC1 LYS 217 HA -0.13 0.04 0.46 -0.75 4.32 3.94 1y5iC1 LYS 217 HB2 0.00 0.08 -0.01 -0.04 1.87 1.90 1y5iC1 LYS 217 HB3 -0.01 -0.08 0.09 -0.04 1.79 1.76 1y5iC1 LYS 217 HG2 -0.03 0.01 0.12 -0.04 1.46 1.52 1y5iC1 LYS 217 HG3 -0.01 -0.00 0.06 -0.04 1.46 1.47 1y5iC1 LYS 217 HD2 -0.03 -0.04 0.05 -0.04 1.69 1.64 1y5iC1 LYS 217 HD3 -0.05 0.06 0.01 -0.04 1.68 1.66 1y5iC1 LYS 217 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 1y5iC1 LYS 217 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 1y5iC1 TYR 218 H 0.00 0.05 0.14 -0.55 8.29 7.94 1y5iC1 TYR 218 HA 0.03 0.15 0.36 -0.75 4.56 4.35 1y5iC1 TYR 218 HB2 0.00 -0.07 0.17 -0.04 3.06 3.13 1y5iC1 TYR 218 HB3 0.02 -0.01 -0.03 -0.04 2.98 2.92 1y5iC1 TYR 218 HD2 0.03 -0.00 0.03 -0.04 7.15 7.17 1y5iC1 TYR 218 HE2 0.00 -0.01 -0.00 -0.04 6.85 6.79 1y5iC1 GLN 219 H 0.13 0.03 -0.02 -0.55 8.47 8.06 1y5iC1 GLN 219 HA 0.08 0.13 0.72 -0.75 4.36 4.54 1y5iC1 GLN 219 HB2 0.06 -0.04 0.08 -0.04 2.15 2.21 1y5iC1 GLN 219 HB3 0.04 0.04 -0.08 -0.04 2.02 1.98 1y5iC1 GLN 219 HG2 0.07 -0.06 -0.03 -0.04 2.40 2.34 1y5iC1 GLN 219 HG3 0.03 0.00 -0.01 -0.04 2.39 2.37 1y5iC1 GLN 219 HE21 -0.00 0.02 -0.04 -0.04 6.97 6.90 1y5iC1 GLN 219 HE22 -0.00 -0.03 -0.05 -0.04 7.69 7.56 1y5iC1 LEU 220 H 0.05 0.21 0.19 -0.55 8.37 8.26 1y5iC1 LEU 220 HA 0.03 0.17 0.88 -0.75 4.35 4.67 1y5iC1 LEU 220 HB2 0.03 -0.03 0.07 -0.04 1.64 1.68 1y5iC1 LEU 220 HB3 0.02 -0.00 -0.06 -0.04 1.64 1.56 1y5iC1 LEU 220 HG 0.07 0.12 -0.18 -0.04 1.64 1.61 1y5iC1 LEU 220 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.88 1y5iC1 LEU 220 HD23 0.04 0.03 -0.13 -0.04 0.89 0.79 1y5iC1 VAL 221 H 0.02 0.29 0.13 -0.55 8.24 8.13 1y5iC1 VAL 221 HA 0.01 0.16 0.83 -0.75 4.13 4.38 1y5iC1 VAL 221 HB 0.01 -0.01 0.01 -0.04 2.12 2.09 1y5iC1 VAL 221 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.75 1y5iC1 VAL 221 HG23 0.02 -0.00 -0.22 -0.04 0.95 0.70 1y5iC1 ARG 222 H 0.01 0.19 0.09 -0.55 8.46 8.20 1y5iC1 ARG 222 HA -0.00 0.16 0.99 -0.75 4.34 4.73 1y5iC1 ARG 222 HB2 -0.00 -0.04 0.10 -0.04 1.90 1.92 1y5iC1 ARG 222 HB3 -0.02 0.11 0.00 -0.04 1.80 1.86 1y5iC1 ARG 222 HG2 -0.02 0.05 -0.06 -0.04 1.67 1.59 1y5iC1 ARG 222 HG3 -0.01 -0.04 -0.16 -0.04 1.67 1.42 1y5iC1 ARG 222 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.12 1y5iC1 ARG 222 HD3 -0.06 0.02 -0.02 -0.04 3.22 3.12 1y5iC1 ALA 223 H 0.02 0.13 0.09 -0.55 8.40 8.09 1y5iC1 ALA 223 HA 0.02 0.04 0.48 -0.75 4.34 4.13 1y5iC1 ALA 223 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 1y5iC1 ARG 224 H 0.03 0.06 0.14 -0.55 8.46 8.14 1y5iC1 ARG 224 HA 0.04 0.02 0.40 -0.75 4.34 4.05 1y5iC1 ARG 224 HB2 0.02 -0.00 0.09 -0.04 1.90 1.97 1y5iC1 ARG 224 HB3 0.02 0.01 0.01 -0.04 1.80 1.80 1y5iC1 ARG 224 HG2 0.01 0.02 0.06 -0.04 1.67 1.73 1y5iC1 ARG 224 HG3 0.02 -0.03 0.11 -0.04 1.67 1.73 1y5iC1 ARG 224 HD2 0.01 -0.00 0.03 -0.04 3.22 3.22 1y5iC1 ARG 224 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 1y5iC1 HIS 225 H 0.09 0.05 0.08 -0.55 8.41 8.08 1y5iC1 HIS 225 HA -0.00 0.16 0.43 -0.75 4.63 4.46 1y5iC1 HIS 225 HB2 -0.00 0.18 -0.42 -0.04 3.26 2.97 1y5iC1 HIS 225 HB3 -0.01 -0.01 -0.00 -0.04 3.20 3.14 1y5iC1 HIS 225 HD2 -0.01 -0.01 0.02 -0.04 6.97 6.92 1y5iC1 HIS 225 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.69