============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 14 1.000 35.729 -9.310 -54.573 -99.200 -91.000 TRP 15 1.040 32.477 -19.096 -53.317 -99.200 -91.000 TRP6 15 1.020 30.504 -19.982 -54.273 -99.200 -91.000 PHE 18 1.000 37.843 -19.920 -55.430 -99.200 -91.000 TRP 24 1.040 40.487 -21.270 -68.511 -99.200 -91.000 TRP6 24 1.020 39.401 -21.156 -70.624 -99.200 -91.000 PHE 45 1.000 57.136 -26.682 -82.450 -99.200 -91.000 TYR 52 0.840 58.750 -17.442 -86.896 -99.200 -91.000 PHE 58 1.000 45.026 -19.707 -81.003 -99.200 -91.000 PHE 62 1.000 35.278 -13.439 -81.942 -99.200 -91.000 PHE 67 1.000 42.792 -20.995 -75.261 -99.200 -91.000 PHE 69 1.000 39.745 -10.850 -71.168 -99.200 -91.000 TRP 77 1.040 39.281 -11.642 -62.424 -99.200 -91.000 TRP6 77 1.020 39.191 -9.835 -60.890 -99.200 -91.000 HIS 81 0.900 38.368 -15.521 -53.418 -99.200 -91.000 HIS 84 0.900 41.926 -10.799 -49.250 -99.200 -91.000 HIS 85 0.900 39.348 -15.680 -48.713 -99.200 -91.000 HIS 88 0.900 41.547 -14.731 -41.777 -99.200 -91.000 HIS 93 0.900 48.197 -7.741 -38.333 -99.200 -91.000 TRP 99 1.040 40.124 -1.151 -51.632 -99.200 -91.000 TRP6 99 1.020 38.972 -0.189 -53.436 -99.200 -91.000 PHE 101 1.000 46.524 -10.392 -52.100 -99.200 -91.000 TYR 102 0.840 39.253 -9.686 -54.196 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kfyP1 MET 0 HA 0.00 -0.08 0.20 -0.75 4.52 3.89 1kfyP1 MET 0 HB2 0.00 -0.01 0.04 -0.04 2.15 2.14 1kfyP1 MET 0 HB3 0.00 -0.02 -0.08 -0.04 2.03 1.90 1kfyP1 MET 0 HG2 0.00 -0.01 0.02 -0.04 2.63 2.60 1kfyP1 MET 0 HG3 0.00 -0.01 -0.02 -0.04 2.56 2.49 1kfyP1 MET 0 HE3 0.00 -0.01 -0.22 -0.04 2.10 1.83 1kfyP1 ILE 1 H -0.00 0.14 0.06 -0.55 8.25 7.90 1kfyP1 ILE 1 HA 0.00 0.18 0.96 -0.75 4.18 4.57 1kfyP1 ILE 1 HB -0.00 -0.04 0.06 -0.04 1.89 1.86 1kfyP1 ILE 1 HG12 -0.00 -0.02 -0.07 -0.04 1.49 1.36 1kfyP1 ILE 1 HG13 0.00 0.13 -0.30 -0.04 1.21 1.00 1kfyP1 ILE 1 HG23 -0.00 0.02 -0.17 -0.04 0.93 0.73 1kfyP1 ILE 1 HD13 -0.00 -0.04 -0.07 -0.04 0.88 0.73 1kfyP1 ASN 2 H 0.00 0.11 0.09 -0.55 8.53 8.19 1kfyP1 ASN 2 HA -0.00 0.15 0.49 -0.75 4.76 4.65 1kfyP1 ASN 2 HB2 0.00 0.11 0.03 -0.04 2.88 2.98 1kfyP1 ASN 2 HB3 0.00 -0.03 0.04 -0.04 2.79 2.76 1kfyP1 ASN 2 HD21 0.00 -0.13 -0.12 -0.04 7.03 6.74 1kfyP1 ASN 2 HD22 -0.00 0.26 -0.33 -0.04 7.74 7.62 1kfyP1 PRO 3 HA -0.00 0.02 0.54 -0.51 4.44 4.48 1kfyP1 PRO 3 HB2 -0.00 0.01 -0.04 -0.04 2.28 2.21 1kfyP1 PRO 3 HB3 -0.00 0.01 0.12 -0.04 2.02 2.11 1kfyP1 PRO 3 HG2 -0.00 0.03 0.10 -0.04 2.03 2.11 1kfyP1 PRO 3 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 1kfyP1 PRO 3 HD2 -0.00 0.03 0.24 -0.04 3.68 3.90 1kfyP1 PRO 3 HD3 -0.00 0.21 0.21 -0.04 3.65 4.04 1kfyP1 ASN 4 H -0.01 0.06 0.14 -0.55 8.53 8.17 1kfyP1 ASN 4 HA -0.01 0.00 0.42 -0.75 4.76 4.42 1kfyP1 ASN 4 HB2 -0.01 -0.08 -0.06 -0.04 2.88 2.69 1kfyP1 ASN 4 HB3 -0.00 0.03 0.23 -0.04 2.79 3.00 1kfyP1 ASN 4 HD21 -0.01 -0.03 0.01 -0.04 7.03 6.97 1kfyP1 ASN 4 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.68 1kfyP1 PRO 5 HA -0.00 0.09 0.46 -0.51 4.44 4.47 1kfyP1 PRO 5 HB2 -0.01 0.04 -0.02 -0.04 2.28 2.26 1kfyP1 PRO 5 HB3 -0.00 0.05 0.03 -0.04 2.02 2.06 1kfyP1 PRO 5 HG2 -0.01 -0.02 -0.05 -0.04 2.03 1.91 1kfyP1 PRO 5 HG3 -0.01 0.05 0.01 -0.04 2.03 2.04 1kfyP1 PRO 5 HD2 -0.01 -0.05 0.19 -0.04 3.68 3.76 1kfyP1 PRO 5 HD3 -0.01 0.42 -0.14 -0.04 3.65 3.89 1kfyP1 LYS 6 H -0.00 0.00 0.11 -0.55 8.42 7.98 1kfyP1 LYS 6 HA -0.01 0.03 0.47 -0.75 4.32 4.06 1kfyP1 LYS 6 HB2 0.00 -0.01 0.09 -0.04 1.87 1.91 1kfyP1 LYS 6 HB3 0.00 0.02 0.09 -0.04 1.79 1.87 1kfyP1 LYS 6 HG2 0.00 0.06 0.06 -0.04 1.46 1.54 1kfyP1 LYS 6 HG3 0.00 0.00 0.20 -0.04 1.46 1.62 1kfyP1 LYS 6 HD2 0.01 -0.02 0.05 -0.04 1.69 1.69 1kfyP1 LYS 6 HD3 0.01 0.00 0.04 -0.04 1.68 1.69 1kfyP1 LYS 6 HE2 0.01 0.03 0.03 -0.04 2.99 3.01 1kfyP1 LYS 6 HE3 0.01 0.01 0.04 -0.04 2.99 3.00 1kfyP1 ARG 7 H -0.01 0.09 0.18 -0.55 8.46 8.17 1kfyP1 ARG 7 HA -0.03 0.05 0.46 -0.75 4.34 4.07 1kfyP1 ARG 7 HB2 -0.03 0.04 0.13 -0.04 1.90 2.01 1kfyP1 ARG 7 HB3 -0.02 -0.04 0.10 -0.04 1.80 1.80 1kfyP1 ARG 7 HG2 -0.04 0.18 -0.06 -0.04 1.67 1.71 1kfyP1 ARG 7 HG3 -0.04 -0.04 0.09 -0.04 1.67 1.64 1kfyP1 ARG 7 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.09 1kfyP1 ARG 7 HD3 -0.05 0.06 -0.03 -0.04 3.22 3.16 1kfyP1 SER 8 H -0.04 0.10 0.19 -0.55 8.46 8.16 1kfyP1 SER 8 HA -0.02 0.17 0.74 -0.75 4.49 4.63 1kfyP1 SER 8 HB2 -0.03 0.13 0.12 -0.04 3.95 4.13 1kfyP1 SER 8 HB3 -0.05 0.02 0.13 -0.04 3.93 3.98 1kfyP1 ASP 9 H -0.03 0.16 0.19 -0.55 8.40 8.18 1kfyP1 ASP 9 HA -0.12 0.23 0.75 -0.75 4.63 4.74 1kfyP1 ASP 9 HB2 -0.24 -0.04 0.12 -0.04 2.71 2.50 1kfyP1 ASP 9 HB3 -0.12 0.09 0.08 -0.04 2.70 2.71 1kfyP1 GLU 10 H -0.03 0.06 -0.05 -0.55 8.60 8.03 1kfyP1 GLU 10 HA 0.11 0.01 0.37 -0.75 4.29 4.02 1kfyP1 GLU 10 HB2 0.05 0.00 0.13 -0.04 2.09 2.23 1kfyP1 GLU 10 HB3 -0.04 0.10 -0.01 -0.04 1.99 1.99 1kfyP1 GLU 10 HG2 0.07 0.08 -0.01 -0.04 2.34 2.45 1kfyP1 GLU 10 HG3 0.22 -0.08 0.01 -0.04 2.34 2.45 1kfyP1 PRO 11 HA 0.10 0.05 0.36 -0.51 4.44 4.44 1kfyP1 PRO 11 HB2 -0.06 0.07 -0.09 -0.04 2.28 2.17 1kfyP1 PRO 11 HB3 -0.03 0.06 0.06 -0.04 2.02 2.06 1kfyP1 PRO 11 HG2 -0.09 0.14 -0.02 -0.04 2.03 2.01 1kfyP1 PRO 11 HG3 -0.16 0.04 -0.01 -0.04 2.03 1.85 1kfyP1 PRO 11 HD2 -0.09 0.12 -0.60 -0.04 3.68 3.07 1kfyP1 PRO 11 HD3 -0.09 -0.02 -0.13 -0.04 3.65 3.38 1kfyP1 VAL 12 H -0.21 0.48 -0.40 -0.55 8.24 7.56 1kfyP1 VAL 12 HA -0.13 0.16 0.74 -0.75 4.13 4.15 1kfyP1 VAL 12 HB -0.75 0.03 0.17 -0.04 2.12 1.52 1kfyP1 VAL 12 HG13 -0.33 -0.00 -0.02 -0.04 0.97 0.57 1kfyP1 VAL 12 HG23 -0.23 0.01 0.01 -0.04 0.95 0.70 1kfyP1 PHE 13 H -0.37 0.19 0.10 -0.55 8.34 7.71 1kfyP1 PHE 13 HA -0.08 0.09 0.50 -0.75 4.62 4.38 1kfyP1 PHE 13 HB2 0.12 0.04 0.15 -0.04 3.15 3.41 1kfyP1 PHE 13 HB3 0.26 0.04 0.11 -0.04 3.06 3.42 1kfyP1 PHE 13 HD2 -0.20 0.00 0.00 -0.04 7.28 7.05 1kfyP1 PHE 13 HE2 -0.36 0.01 -0.02 -0.04 7.38 6.97 1kfyP1 PHE 13 HZ -0.47 0.02 -0.02 -0.04 7.32 6.81 1kfyP1 TRP 14 H 0.28 0.63 -0.03 -0.55 7.97 8.31 1kfyP1 TRP 14 HA -0.14 0.06 0.41 -0.75 4.62 4.19 1kfyP1 TRP 14 HB2 0.03 0.02 0.01 -0.04 3.23 3.24 1kfyP1 TRP 14 HB3 0.01 -0.02 0.00 -0.04 3.23 3.18 1kfyP1 TRP 14 HD1 -0.01 -0.00 -0.02 -0.04 7.22 7.15 1kfyP1 TRP 14 HE1 0.12 0.02 -0.04 -0.04 10.20 10.26 1kfyP1 TRP 14 HE3 0.01 0.06 -0.15 -0.04 7.59 7.47 1kfyP1 TRP 14 HZ2 0.06 0.02 -0.04 -0.04 7.44 7.44 1kfyP1 TRP 14 HZ3 0.01 0.02 -0.04 -0.04 7.13 7.08 1kfyP1 TRP 14 HH2 0.03 0.01 -0.03 -0.04 7.19 7.15 1kfyP1 GLY 15 H 0.21 0.17 -0.59 -0.55 8.43 7.68 1kfyP1 GLY 15 HA2 -0.06 0.03 0.36 -0.51 4.01 3.83 1kfyP1 GLY 15 HA3 0.05 0.17 0.29 -0.51 4.01 4.01 1kfyP1 LEU 16 H -0.02 0.39 -0.17 -0.55 8.37 8.02 1kfyP1 LEU 16 HA -0.11 0.04 0.47 -0.75 4.35 3.99 1kfyP1 LEU 16 HB2 0.05 0.06 0.20 -0.04 1.64 1.91 1kfyP1 LEU 16 HB3 -0.12 -0.03 -0.00 -0.04 1.64 1.44 1kfyP1 LEU 16 HG -0.20 0.26 0.12 -0.04 1.64 1.78 1kfyP1 LEU 16 HD13 -0.76 -0.02 0.00 -0.04 0.93 0.11 1kfyP1 LEU 16 HD23 -0.37 -0.01 0.01 -0.04 0.89 0.47 1kfyP1 PHE 17 H 0.14 0.63 -0.02 -0.55 8.34 8.54 1kfyP1 PHE 17 HA 0.03 -0.03 0.25 -0.75 4.62 4.12 1kfyP1 PHE 17 HB2 -0.13 0.05 0.22 -0.04 3.15 3.25 1kfyP1 PHE 17 HB3 -0.34 0.16 0.26 -0.04 3.06 3.10 1kfyP1 PHE 17 HD2 -0.19 0.13 0.07 -0.04 7.28 7.25 1kfyP1 PHE 17 HE2 -0.03 -0.00 -0.03 -0.04 7.38 7.27 1kfyP1 PHE 17 HZ 0.04 0.00 -0.03 -0.04 7.32 7.29 1kfyP1 GLY 18 H -0.20 0.39 -0.62 -0.55 8.43 7.45 1kfyP1 GLY 18 HA2 -0.67 0.02 0.48 -0.51 4.01 3.33 1kfyP1 GLY 18 HA3 -0.48 0.09 0.30 -0.51 4.01 3.40 1kfyP1 ALA 19 H -0.17 0.49 0.07 -0.55 8.40 8.24 1kfyP1 ALA 19 HA -0.07 -0.01 0.40 -0.75 4.34 3.90 1kfyP1 ALA 19 HB3 -0.06 0.02 0.15 -0.04 1.41 1.48 1kfyP1 GLY 20 H -0.08 0.72 -0.32 -0.55 8.43 8.20 1kfyP1 GLY 20 HA2 0.01 -0.08 0.27 -0.51 4.01 3.71 1kfyP1 GLY 20 HA3 0.01 0.11 0.21 -0.51 4.01 3.83 1kfyP1 GLY 21 H -0.31 0.83 -0.00 -0.55 8.43 8.40 1kfyP1 GLY 21 HA2 -0.11 -0.04 0.32 -0.51 4.01 3.67 1kfyP1 GLY 21 HA3 -0.33 0.07 0.34 -0.51 4.01 3.57 1kfyP1 MET 22 H -0.13 0.62 -0.30 -0.55 8.47 8.11 1kfyP1 MET 22 HA -0.06 0.01 0.47 -0.75 4.52 4.18 1kfyP1 MET 22 HB2 -0.09 0.06 0.08 -0.04 2.15 2.16 1kfyP1 MET 22 HB3 0.00 0.10 0.14 -0.04 2.03 2.23 1kfyP1 MET 22 HG2 -0.02 -0.02 -0.01 -0.04 2.63 2.54 1kfyP1 MET 22 HG3 -0.00 -0.03 -0.10 -0.04 2.56 2.38 1kfyP1 MET 22 HE3 -0.07 0.00 -0.02 -0.04 2.10 1.97 1kfyP1 TRP 23 H 0.18 0.64 -0.03 -0.55 7.97 8.22 1kfyP1 TRP 23 HA -0.03 -0.03 0.47 -0.75 4.62 4.27 1kfyP1 TRP 23 HB2 -0.04 -0.01 0.12 -0.04 3.23 3.26 1kfyP1 TRP 23 HB3 -0.05 0.13 0.17 -0.04 3.23 3.44 1kfyP1 TRP 23 HD1 -0.06 0.03 -0.37 -0.04 7.22 6.78 1kfyP1 TRP 23 HE1 -0.13 0.04 -0.09 -0.04 10.20 9.99 1kfyP1 TRP 23 HE3 0.00 0.01 0.01 -0.04 7.59 7.57 1kfyP1 TRP 23 HZ2 -0.42 0.06 -0.02 -0.04 7.44 7.01 1kfyP1 TRP 23 HZ3 0.08 -0.01 -0.01 -0.04 7.13 7.15 1kfyP1 TRP 23 HH2 0.28 -0.01 0.01 -0.04 7.19 7.43 1kfyP1 SER 24 H 0.21 0.66 -0.05 -0.55 8.46 8.75 1kfyP1 SER 24 HA 0.10 -0.02 0.53 -0.75 4.49 4.35 1kfyP1 SER 24 HB2 0.07 -0.04 0.11 -0.04 3.95 4.05 1kfyP1 SER 24 HB3 0.16 -0.01 0.06 -0.04 3.93 4.10 1kfyP1 ALA 25 H -0.03 0.30 -0.66 -0.55 8.40 7.47 1kfyP1 ALA 25 HA -0.04 0.05 0.60 -0.75 4.34 4.20 1kfyP1 ALA 25 HB3 -0.05 0.04 0.14 -0.04 1.41 1.50 1kfyP1 ILE 26 H -0.13 0.39 0.06 -0.55 8.25 8.02 1kfyP1 ILE 26 HA -0.11 0.08 0.58 -0.75 4.18 3.97 1kfyP1 ILE 26 HB -0.24 0.04 0.24 -0.04 1.89 1.90 1kfyP1 ILE 26 HG12 -0.09 -0.04 0.03 -0.04 1.49 1.34 1kfyP1 ILE 26 HG13 -0.09 -0.02 0.04 -0.04 1.21 1.10 1kfyP1 ILE 26 HG23 -0.21 -0.01 -0.14 -0.04 0.93 0.53 1kfyP1 ILE 26 HD13 -0.07 0.03 0.02 -0.04 0.88 0.82 1kfyP1 ILE 27 H -0.46 0.56 0.18 -0.55 8.25 7.98 1kfyP1 ILE 27 HA -0.23 0.10 0.66 -0.75 4.18 3.96 1kfyP1 ILE 27 HB -1.27 0.15 0.11 -0.04 1.89 0.85 1kfyP1 ILE 27 HG12 -0.63 -0.02 0.01 -0.04 1.49 0.81 1kfyP1 ILE 27 HG13 -0.46 -0.03 -0.11 -0.04 1.21 0.57 1kfyP1 ILE 27 HG23 -0.11 -0.02 -0.04 -0.04 0.93 0.72 1kfyP1 ILE 27 HD13 -1.59 0.00 0.07 -0.04 0.88 -0.67 1kfyP1 ALA 28 H -0.13 0.24 -0.18 -0.55 8.40 7.77 1kfyP1 ALA 28 HA 0.01 -0.00 0.29 -0.75 4.34 3.88 1kfyP1 ALA 28 HB3 0.02 0.07 0.16 -0.04 1.41 1.61 1kfyP1 PRO 29 HA -0.01 0.04 0.49 -0.51 4.44 4.45 1kfyP1 PRO 29 HB2 -0.02 0.01 0.01 -0.04 2.28 2.23 1kfyP1 PRO 29 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 1kfyP1 PRO 29 HG2 -0.05 -0.06 -0.00 -0.04 2.03 1.88 1kfyP1 PRO 29 HG3 -0.04 0.16 0.04 -0.04 2.03 2.14 1kfyP1 PRO 29 HD2 -0.08 -0.00 -0.48 -0.04 3.68 3.08 1kfyP1 PRO 29 HD3 -0.04 0.24 0.05 -0.04 3.65 3.87 1kfyP1 VAL 30 H -0.04 0.27 -0.16 -0.55 8.24 7.76 1kfyP1 VAL 30 HA -0.02 0.03 0.37 -0.75 4.13 3.75 1kfyP1 VAL 30 HB -0.04 0.03 0.11 -0.04 2.12 2.18 1kfyP1 VAL 30 HG13 -0.04 0.05 0.02 -0.04 0.97 0.96 1kfyP1 VAL 30 HG23 -0.03 -0.02 0.00 -0.04 0.95 0.86 1kfyP1 MET 31 H 0.01 0.42 -0.25 -0.55 8.47 8.10 1kfyP1 MET 31 HA 0.05 -0.03 0.42 -0.75 4.52 4.21 1kfyP1 MET 31 HB2 0.05 0.17 0.14 -0.04 2.15 2.47 1kfyP1 MET 31 HB3 0.08 -0.05 -0.04 -0.04 2.03 1.98 1kfyP1 MET 31 HG2 0.09 0.26 0.06 -0.04 2.63 3.00 1kfyP1 MET 31 HG3 0.17 -0.01 -0.02 -0.04 2.56 2.66 1kfyP1 MET 31 HE3 0.27 0.00 -0.02 -0.04 2.10 2.31 1kfyP1 ILE 32 H 0.02 0.59 -0.02 -0.55 8.25 8.29 1kfyP1 ILE 32 HA 0.02 -0.03 0.42 -0.75 4.18 3.84 1kfyP1 ILE 32 HB 0.01 0.10 0.09 -0.04 1.89 2.05 1kfyP1 ILE 32 HG12 0.02 -0.06 0.04 -0.04 1.49 1.45 1kfyP1 ILE 32 HG13 0.02 0.30 0.11 -0.04 1.21 1.60 1kfyP1 ILE 32 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.79 1kfyP1 ILE 32 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 1kfyP1 LEU 33 H 0.00 0.50 -0.31 -0.55 8.37 8.02 1kfyP1 LEU 33 HA 0.00 -0.00 0.38 -0.75 4.35 3.98 1kfyP1 LEU 33 HB2 -0.00 0.04 0.12 -0.04 1.64 1.76 1kfyP1 LEU 33 HB3 -0.00 0.27 0.28 -0.04 1.64 2.15 1kfyP1 LEU 33 HG 0.00 -0.04 -0.13 -0.04 1.64 1.43 1kfyP1 LEU 33 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 1kfyP1 LEU 33 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 1kfyP1 LEU 34 H -0.00 0.55 0.06 -0.55 8.37 8.43 1kfyP1 LEU 34 HA -0.01 -0.05 0.37 -0.75 4.35 3.91 1kfyP1 LEU 34 HB2 0.00 0.10 0.24 -0.04 1.64 1.94 1kfyP1 LEU 34 HB3 -0.03 -0.00 0.01 -0.04 1.64 1.57 1kfyP1 LEU 34 HG -0.03 0.03 0.07 -0.04 1.64 1.67 1kfyP1 LEU 34 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.81 1kfyP1 LEU 34 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.76 1kfyP1 VAL 35 H 0.01 0.48 0.04 -0.55 8.24 8.22 1kfyP1 VAL 35 HA -0.01 -0.02 0.39 -0.75 4.13 3.73 1kfyP1 VAL 35 HB 0.02 0.11 0.13 -0.04 2.12 2.34 1kfyP1 VAL 35 HG13 0.02 -0.00 -0.18 -0.04 0.97 0.76 1kfyP1 VAL 35 HG23 0.03 -0.02 0.03 -0.04 0.95 0.95 1kfyP1 GLY 36 H 0.01 0.35 -0.02 -0.55 8.43 8.22 1kfyP1 GLY 36 HA2 0.01 0.02 0.43 -0.51 4.01 3.97 1kfyP1 GLY 36 HA3 0.01 -0.03 0.37 -0.51 4.01 3.85 1kfyP1 ILE 37 H 0.01 0.42 -0.25 -0.55 8.25 7.88 1kfyP1 ILE 37 HA 0.02 0.19 1.04 -0.75 4.18 4.67 1kfyP1 ILE 37 HB 0.01 0.08 0.19 -0.04 1.89 2.14 1kfyP1 ILE 37 HG12 0.01 0.04 -0.11 -0.04 1.49 1.39 1kfyP1 ILE 37 HG13 0.01 0.05 -0.31 -0.04 1.21 0.92 1kfyP1 ILE 37 HG23 0.02 -0.03 -0.20 -0.04 0.93 0.68 1kfyP1 ILE 37 HD13 0.01 -0.04 -0.05 -0.04 0.88 0.76 1kfyP1 LEU 38 H 0.02 0.49 0.17 -0.55 8.37 8.50 1kfyP1 LEU 38 HA 0.06 0.01 0.43 -0.75 4.35 4.10 1kfyP1 LEU 38 HB2 0.02 0.03 0.13 -0.04 1.64 1.78 1kfyP1 LEU 38 HB3 0.09 0.10 -0.07 -0.04 1.64 1.72 1kfyP1 LEU 38 HG 0.02 0.01 -0.18 -0.04 1.64 1.44 1kfyP1 LEU 38 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.89 1kfyP1 LEU 38 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 1kfyP1 LEU 39 H -0.00 0.84 0.10 -0.55 8.37 8.76 1kfyP1 LEU 39 HA -0.07 -0.06 0.31 -0.75 4.35 3.77 1kfyP1 LEU 39 HB2 -0.11 -0.09 0.04 -0.04 1.64 1.43 1kfyP1 LEU 39 HB3 -0.03 0.33 0.23 -0.04 1.64 2.13 1kfyP1 LEU 39 HG -0.02 0.02 -0.21 -0.04 1.64 1.39 1kfyP1 LEU 39 HD13 -0.17 -0.04 0.04 -0.04 0.93 0.72 1kfyP1 LEU 39 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.75 1kfyP1 PRO 40 HA 0.05 0.01 0.40 -0.51 4.44 4.39 1kfyP1 PRO 40 HB2 0.03 -0.01 -0.00 -0.04 2.28 2.25 1kfyP1 PRO 40 HB3 0.02 -0.03 0.06 -0.04 2.02 2.04 1kfyP1 PRO 40 HG2 0.03 0.25 -0.24 -0.04 2.03 2.03 1kfyP1 PRO 40 HG3 0.02 0.16 -0.39 -0.04 2.03 1.78 1kfyP1 PRO 40 HD2 0.02 -0.14 -0.68 -0.04 3.68 2.84 1kfyP1 PRO 40 HD3 0.01 0.52 0.10 -0.04 3.65 4.24 1kfyP1 LEU 41 H 0.08 0.34 -0.79 -0.55 8.37 7.45 1kfyP1 LEU 41 HA 0.04 0.17 0.96 -0.75 4.35 4.77 1kfyP1 LEU 41 HB2 0.05 0.09 0.12 -0.04 1.64 1.86 1kfyP1 LEU 41 HB3 0.03 -0.11 0.20 -0.04 1.64 1.72 1kfyP1 LEU 41 HG 0.03 0.16 -0.10 -0.04 1.64 1.69 1kfyP1 LEU 41 HD13 0.02 -0.04 -0.01 -0.04 0.93 0.85 1kfyP1 LEU 41 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 1kfyP1 GLY 42 H 0.16 0.48 -0.08 -0.55 8.43 8.45 1kfyP1 GLY 42 HA2 0.30 0.02 0.35 -0.51 4.01 4.17 1kfyP1 GLY 42 HA3 0.02 -0.02 0.34 -0.51 4.01 3.84 1kfyP1 LEU 43 H 0.12 0.20 -0.72 -0.55 8.37 7.42 1kfyP1 LEU 43 HA -0.01 0.06 0.43 -0.75 4.35 4.08 1kfyP1 LEU 43 HB2 0.07 -0.06 0.16 -0.04 1.64 1.78 1kfyP1 LEU 43 HB3 0.03 -0.07 0.13 -0.04 1.64 1.69 1kfyP1 LEU 43 HG 0.04 0.11 -0.01 -0.04 1.64 1.73 1kfyP1 LEU 43 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 1kfyP1 LEU 43 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.82 1kfyP1 PHE 44 H -0.30 0.89 0.07 -0.55 8.34 8.45 1kfyP1 PHE 44 HA -0.02 0.11 0.63 -0.75 4.62 4.59 1kfyP1 PHE 44 HB2 -0.03 -0.04 -0.03 -0.04 3.15 3.01 1kfyP1 PHE 44 HB3 -0.02 0.04 -0.44 -0.04 3.06 2.60 1kfyP1 PHE 44 HD2 -0.03 0.04 -0.40 -0.04 7.28 6.85 1kfyP1 PHE 44 HE2 -0.04 -0.06 -0.15 -0.04 7.38 7.10 1kfyP1 PHE 44 HZ -0.05 -0.00 -0.13 -0.04 7.32 7.10 1kfyP1 PRO 45 HA -0.11 0.04 0.56 -0.51 4.44 4.43 1kfyP1 PRO 45 HB2 0.01 -0.01 -0.00 -0.04 2.28 2.24 1kfyP1 PRO 45 HB3 -0.00 0.05 0.10 -0.04 2.02 2.12 1kfyP1 PRO 45 HG2 0.11 -0.06 0.13 -0.04 2.03 2.17 1kfyP1 PRO 45 HG3 0.04 0.06 0.08 -0.04 2.03 2.17 1kfyP1 PRO 45 HD2 0.20 0.10 0.19 -0.04 3.68 4.13 1kfyP1 PRO 45 HD3 0.06 0.17 0.13 -0.04 3.65 3.97 1kfyP1 GLY 46 H -0.14 0.15 0.22 -0.55 8.43 8.12 1kfyP1 GLY 46 HA2 -0.10 0.07 0.39 -0.51 4.01 3.86 1kfyP1 GLY 46 HA3 -0.03 -0.06 0.39 -0.51 4.01 3.80 1kfyP1 ASP 47 H 0.04 0.11 0.16 -0.55 8.40 8.17 1kfyP1 ASP 47 HA 0.19 0.22 0.78 -0.75 4.63 5.07 1kfyP1 ASP 47 HB2 -0.03 -0.08 0.18 -0.04 2.71 2.74 1kfyP1 ASP 47 HB3 0.01 0.03 0.03 -0.04 2.70 2.74 1kfyP1 ALA 48 H 0.31 0.65 -0.12 -0.55 8.40 8.69 1kfyP1 ALA 48 HA 0.02 0.02 0.39 -0.75 4.34 4.01 1kfyP1 ALA 48 HB3 0.14 0.01 0.04 -0.04 1.41 1.56 1kfyP1 LEU 49 H -0.33 0.16 -0.40 -0.55 8.37 7.26 1kfyP1 LEU 49 HA -0.33 0.20 0.74 -0.75 4.35 4.20 1kfyP1 LEU 49 HB2 -2.29 0.05 0.00 -0.04 1.64 -0.64 1kfyP1 LEU 49 HB3 -0.62 0.02 0.09 -0.04 1.64 1.09 1kfyP1 LEU 49 HG -1.08 -0.04 -0.22 -0.04 1.64 0.27 1kfyP1 LEU 49 HD13 -0.39 0.02 -0.16 -0.04 0.93 0.36 1kfyP1 LEU 49 HD23 -0.27 0.04 -0.29 -0.04 0.89 0.34 1kfyP1 SER 50 H -0.15 0.37 -0.42 -0.55 8.46 7.72 1kfyP1 SER 50 HA -0.30 0.19 0.61 -0.75 4.49 4.24 1kfyP1 SER 50 HB2 -0.80 -0.02 0.09 -0.04 3.95 3.19 1kfyP1 SER 50 HB3 -0.18 0.11 0.11 -0.04 3.93 3.93 1kfyP1 TYR 51 H -0.59 0.22 0.16 -0.55 8.29 7.53 1kfyP1 TYR 51 HA 0.02 0.11 0.36 -0.75 4.56 4.30 1kfyP1 TYR 51 HB2 0.03 0.06 0.00 -0.04 3.06 3.10 1kfyP1 TYR 51 HB3 0.02 0.09 0.13 -0.04 2.98 3.19 1kfyP1 TYR 51 HD2 0.03 0.09 0.10 -0.04 7.15 7.32 1kfyP1 TYR 51 HE2 0.04 0.06 0.04 -0.04 6.85 6.95 1kfyP1 GLU 52 H 0.14 0.10 -0.13 -0.55 8.60 8.16 1kfyP1 GLU 52 HA 0.17 0.08 0.35 -0.75 4.29 4.13 1kfyP1 GLU 52 HB2 0.08 -0.03 0.06 -0.04 2.09 2.16 1kfyP1 GLU 52 HB3 0.11 0.06 -0.03 -0.04 1.99 2.08 1kfyP1 GLU 52 HG2 0.20 0.04 0.03 -0.04 2.34 2.57 1kfyP1 GLU 52 HG3 0.64 -0.05 0.05 -0.04 2.34 2.94 1kfyP1 ARG 53 H -0.08 0.11 -0.24 -0.55 8.46 7.70 1kfyP1 ARG 53 HA 0.03 0.04 0.49 -0.75 4.34 4.15 1kfyP1 ARG 53 HB2 -0.04 -0.04 0.13 -0.04 1.90 1.90 1kfyP1 ARG 53 HB3 -0.06 0.11 0.08 -0.04 1.80 1.89 1kfyP1 ARG 53 HG2 -0.03 0.09 0.02 -0.04 1.67 1.70 1kfyP1 ARG 53 HG3 0.01 -0.08 0.09 -0.04 1.67 1.66 1kfyP1 ARG 53 HD2 -0.00 -0.07 -0.02 -0.04 3.22 3.09 1kfyP1 ARG 53 HD3 -0.01 0.02 0.04 -0.04 3.22 3.23 1kfyP1 VAL 54 H -0.01 0.72 -0.07 -0.55 8.24 8.33 1kfyP1 VAL 54 HA 0.11 0.04 0.40 -0.75 4.13 3.93 1kfyP1 VAL 54 HB 0.04 0.08 0.07 -0.04 2.12 2.28 1kfyP1 VAL 54 HG13 0.09 -0.01 -0.13 -0.04 0.97 0.88 1kfyP1 VAL 54 HG23 -0.06 0.05 -0.18 -0.04 0.95 0.72 1kfyP1 LEU 55 H 0.08 0.68 -0.04 -0.55 8.37 8.55 1kfyP1 LEU 55 HA 0.06 0.03 0.40 -0.75 4.35 4.08 1kfyP1 LEU 55 HB2 0.09 0.04 0.08 -0.04 1.64 1.81 1kfyP1 LEU 55 HB3 0.08 0.05 0.09 -0.04 1.64 1.83 1kfyP1 LEU 55 HG 0.05 0.01 -0.13 -0.04 1.64 1.52 1kfyP1 LEU 55 HD13 0.04 -0.00 -0.00 -0.04 0.93 0.92 1kfyP1 LEU 55 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 1kfyP1 ALA 56 H 0.08 0.55 -0.20 -0.55 8.40 8.28 1kfyP1 ALA 56 HA 0.06 0.01 0.38 -0.75 4.34 4.03 1kfyP1 ALA 56 HB3 0.07 0.02 0.13 -0.04 1.41 1.59 1kfyP1 PHE 57 H 0.20 0.36 -0.48 -0.55 8.34 7.86 1kfyP1 PHE 57 HA 0.02 -0.01 0.56 -0.75 4.62 4.44 1kfyP1 PHE 57 HB2 -0.00 -0.02 0.09 -0.04 3.15 3.18 1kfyP1 PHE 57 HB3 0.01 0.17 0.23 -0.04 3.06 3.43 1kfyP1 PHE 57 HD2 0.02 0.01 0.01 -0.04 7.28 7.28 1kfyP1 PHE 57 HE2 0.07 -0.03 -0.06 -0.04 7.38 7.32 1kfyP1 PHE 57 HZ -0.10 -0.01 -0.06 -0.04 7.32 7.11 1kfyP1 ALA 58 H 0.06 0.87 0.18 -0.55 8.40 8.97 1kfyP1 ALA 58 HA -0.36 -0.01 0.32 -0.75 4.34 3.54 1kfyP1 ALA 58 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 1kfyP1 GLN 59 H -0.03 0.45 -0.48 -0.55 8.47 7.87 1kfyP1 GLN 59 HA -0.02 0.12 0.51 -0.75 4.36 4.21 1kfyP1 GLN 59 HB2 0.02 0.07 0.01 -0.04 2.15 2.20 1kfyP1 GLN 59 HB3 0.01 -0.08 0.05 -0.04 2.02 1.96 1kfyP1 GLN 59 HG2 0.01 -0.03 -0.04 -0.04 2.40 2.30 1kfyP1 GLN 59 HG3 0.01 0.07 0.01 -0.04 2.39 2.44 1kfyP1 GLN 59 HE21 0.03 -0.08 -0.07 -0.04 6.97 6.81 1kfyP1 GLN 59 HE22 0.03 0.04 -0.05 -0.04 7.69 7.67 1kfyP1 SER 60 H -0.10 0.36 -0.35 -0.55 8.46 7.83 1kfyP1 SER 60 HA 0.04 0.07 0.62 -0.75 4.49 4.47 1kfyP1 SER 60 HB2 0.07 -0.16 0.15 -0.04 3.95 3.96 1kfyP1 SER 60 HB3 0.05 0.16 0.19 -0.04 3.93 4.29 1kfyP1 PHE 61 H 0.19 0.13 0.19 -0.55 8.34 8.31 1kfyP1 PHE 61 HA -0.03 0.17 0.38 -0.75 4.62 4.40 1kfyP1 PHE 61 HB2 -0.01 0.08 0.18 -0.04 3.15 3.36 1kfyP1 PHE 61 HB3 0.01 -0.10 0.20 -0.04 3.06 3.13 1kfyP1 PHE 61 HD2 -0.00 0.02 0.03 -0.04 7.28 7.29 1kfyP1 PHE 61 HE2 0.00 0.01 -0.00 -0.04 7.38 7.35 1kfyP1 PHE 61 HZ 0.00 0.00 -0.01 -0.04 7.32 7.28 1kfyP1 ILE 62 H 0.06 0.09 -0.03 -0.55 8.25 7.83 1kfyP1 ILE 62 HA -0.26 0.05 0.42 -0.75 4.18 3.64 1kfyP1 ILE 62 HB 0.05 0.01 0.11 -0.04 1.89 2.02 1kfyP1 ILE 62 HG12 0.11 0.03 -0.29 -0.04 1.49 1.31 1kfyP1 ILE 62 HG13 0.04 -0.02 0.03 -0.04 1.21 1.22 1kfyP1 ILE 62 HG23 0.08 0.01 0.02 -0.04 0.93 1.00 1kfyP1 ILE 62 HD13 0.07 0.01 -0.02 -0.04 0.88 0.90 1kfyP1 GLY 63 H -0.19 0.11 -0.31 -0.55 8.43 7.50 1kfyP1 GLY 63 HA2 -0.37 -0.06 0.35 -0.51 4.01 3.42 1kfyP1 GLY 63 HA3 -1.03 0.33 0.24 -0.51 4.01 3.04 1kfyP1 ARG 64 H -0.17 0.51 -0.23 -0.55 8.46 8.02 1kfyP1 ARG 64 HA -0.08 0.08 0.56 -0.75 4.34 4.15 1kfyP1 ARG 64 HB2 -0.10 -0.01 0.19 -0.04 1.90 1.95 1kfyP1 ARG 64 HB3 -0.06 0.01 0.09 -0.04 1.80 1.80 1kfyP1 ARG 64 HG2 -0.05 0.11 0.12 -0.04 1.67 1.80 1kfyP1 ARG 64 HG3 -0.08 0.34 -0.09 -0.04 1.67 1.79 1kfyP1 ARG 64 HD2 0.03 0.05 -0.34 -0.04 3.22 2.93 1kfyP1 ARG 64 HD3 0.06 -0.17 -0.04 -0.04 3.22 3.03 1kfyP1 VAL 65 H -0.21 0.49 0.01 -0.55 8.24 7.99 1kfyP1 VAL 65 HA -0.04 0.02 0.42 -0.75 4.13 3.78 1kfyP1 VAL 65 HB -0.09 -0.07 0.09 -0.04 2.12 2.01 1kfyP1 VAL 65 HG13 -0.50 0.08 0.08 -0.04 0.97 0.59 1kfyP1 VAL 65 HG23 -0.12 0.04 0.08 -0.04 0.95 0.92 1kfyP1 PHE 66 H 0.14 0.66 -0.10 -0.55 8.34 8.49 1kfyP1 PHE 66 HA 0.13 -0.03 0.43 -0.75 4.62 4.40 1kfyP1 PHE 66 HB2 0.17 -0.01 0.08 -0.04 3.15 3.34 1kfyP1 PHE 66 HB3 0.12 0.09 0.13 -0.04 3.06 3.36 1kfyP1 PHE 66 HD2 0.42 0.03 -0.06 -0.04 7.28 7.63 1kfyP1 PHE 66 HE2 0.17 -0.01 -0.05 -0.04 7.38 7.45 1kfyP1 PHE 66 HZ 0.12 0.00 -0.04 -0.04 7.32 7.36 1kfyP1 LEU 67 H 0.09 0.70 -0.15 -0.55 8.37 8.47 1kfyP1 LEU 67 HA -0.16 -0.01 0.47 -0.75 4.35 3.90 1kfyP1 LEU 67 HB2 0.01 0.23 0.23 -0.04 1.64 2.07 1kfyP1 LEU 67 HB3 0.02 -0.07 0.02 -0.04 1.64 1.57 1kfyP1 LEU 67 HG 0.26 -0.01 0.07 -0.04 1.64 1.92 1kfyP1 LEU 67 HD13 0.02 0.01 -0.00 -0.04 0.93 0.91 1kfyP1 LEU 67 HD23 0.13 -0.03 0.00 -0.04 0.89 0.95 1kfyP1 PHE 68 H 0.07 0.45 -0.30 -0.55 8.34 8.01 1kfyP1 PHE 68 HA -0.11 0.03 0.42 -0.75 4.62 4.21 1kfyP1 PHE 68 HB2 -0.08 0.15 0.12 -0.04 3.15 3.30 1kfyP1 PHE 68 HB3 -0.13 0.09 0.24 -0.04 3.06 3.22 1kfyP1 PHE 68 HD2 -0.08 0.02 -0.05 -0.04 7.28 7.13 1kfyP1 PHE 68 HE2 -0.01 0.08 -0.00 -0.04 7.38 7.40 1kfyP1 PHE 68 HZ 0.04 -0.02 -0.03 -0.04 7.32 7.26 1kfyP1 LEU 69 H -0.16 0.63 0.07 -0.55 8.37 8.36 1kfyP1 LEU 69 HA -0.65 -0.09 0.40 -0.75 4.35 3.24 1kfyP1 LEU 69 HB2 -0.92 0.11 0.15 -0.04 1.64 0.93 1kfyP1 LEU 69 HB3 -1.41 -0.07 0.05 -0.04 1.64 0.17 1kfyP1 LEU 69 HG -0.11 0.22 0.19 -0.04 1.64 1.90 1kfyP1 LEU 69 HD13 -0.10 -0.02 -0.04 -0.04 0.93 0.73 1kfyP1 LEU 69 HD23 -0.22 -0.03 0.03 -0.04 0.89 0.63 1kfyP1 MET 70 H -0.49 0.66 -0.26 -0.55 8.47 7.82 1kfyP1 MET 70 HA -0.03 -0.05 0.29 -0.75 4.52 3.98 1kfyP1 MET 70 HB2 -0.47 0.03 0.08 -0.04 2.15 1.75 1kfyP1 MET 70 HB3 -0.27 0.09 0.06 -0.04 2.03 1.87 1kfyP1 MET 70 HG2 -0.02 -0.04 -0.04 -0.04 2.63 2.49 1kfyP1 MET 70 HG3 0.01 0.01 -0.15 -0.04 2.56 2.38 1kfyP1 MET 70 HE3 0.13 -0.01 0.03 -0.04 2.10 2.21 1kfyP1 ILE 71 H -0.28 0.40 -0.46 -0.55 8.25 7.36 1kfyP1 ILE 71 HA -0.11 0.12 0.86 -0.75 4.18 4.31 1kfyP1 ILE 71 HB -0.16 0.06 0.19 -0.04 1.89 1.95 1kfyP1 ILE 71 HG12 -0.05 -0.07 -0.04 -0.04 1.49 1.28 1kfyP1 ILE 71 HG13 -0.09 0.26 0.05 -0.04 1.21 1.39 1kfyP1 ILE 71 HG23 -0.09 -0.04 -0.07 -0.04 0.93 0.69 1kfyP1 ILE 71 HD13 -0.02 -0.04 -0.01 -0.04 0.88 0.78 1kfyP1 VAL 72 H -0.43 0.74 0.18 -0.55 8.24 8.19 1kfyP1 VAL 72 HA -0.26 0.04 0.50 -0.75 4.13 3.66 1kfyP1 VAL 72 HB -0.66 -0.01 0.09 -0.04 2.12 1.50 1kfyP1 VAL 72 HG13 0.05 -0.02 -0.10 -0.04 0.97 0.86 1kfyP1 VAL 72 HG23 -0.66 0.05 0.06 -0.04 0.95 0.36 1kfyP1 LEU 73 H -0.40 0.40 0.11 -0.55 8.37 7.93 1kfyP1 LEU 73 HA 0.04 -0.06 0.33 -0.75 4.35 3.90 1kfyP1 LEU 73 HB2 -0.58 0.21 0.11 -0.04 1.64 1.34 1kfyP1 LEU 73 HB3 -0.15 -0.06 0.01 -0.04 1.64 1.40 1kfyP1 LEU 73 HG -0.54 0.03 0.17 -0.04 1.64 1.26 1kfyP1 LEU 73 HD13 -0.57 0.00 -0.02 -0.04 0.93 0.30 1kfyP1 LEU 73 HD23 -0.12 -0.03 -0.03 -0.04 0.89 0.67 1kfyP1 PRO 74 HA 0.05 -0.01 0.31 -0.51 4.44 4.28 1kfyP1 PRO 74 HB2 -0.02 0.10 -0.01 -0.04 2.28 2.31 1kfyP1 PRO 74 HB3 0.05 -0.03 0.06 -0.04 2.02 2.06 1kfyP1 PRO 74 HG2 0.04 0.45 0.05 -0.04 2.03 2.52 1kfyP1 PRO 74 HG3 0.19 -0.09 -0.01 -0.04 2.03 2.08 1kfyP1 PRO 74 HD2 -0.17 0.16 -0.95 -0.04 3.68 2.67 1kfyP1 PRO 74 HD3 -0.32 0.25 -0.08 -0.04 3.65 3.46 1kfyP1 LEU 75 H -0.11 0.46 -0.34 -0.55 8.37 7.84 1kfyP1 LEU 75 HA -0.09 -0.03 0.45 -0.75 4.35 3.92 1kfyP1 LEU 75 HB2 -0.28 0.27 0.29 -0.04 1.64 1.88 1kfyP1 LEU 75 HB3 -0.42 -0.10 0.04 -0.04 1.64 1.12 1kfyP1 LEU 75 HG -0.13 0.12 0.08 -0.04 1.64 1.67 1kfyP1 LEU 75 HD13 -0.19 -0.01 -0.03 -0.04 0.93 0.65 1kfyP1 LEU 75 HD23 -0.12 -0.04 0.02 -0.04 0.89 0.71 1kfyP1 TRP 76 H -0.04 0.59 -0.00 -0.55 7.97 7.97 1kfyP1 TRP 76 HA 0.08 -0.02 0.36 -0.75 4.62 4.28 1kfyP1 TRP 76 HB2 -0.02 0.16 0.03 -0.04 3.23 3.36 1kfyP1 TRP 76 HB3 0.07 -0.11 -0.07 -0.04 3.23 3.09 1kfyP1 TRP 76 HD1 -0.12 0.02 -0.22 -0.04 7.22 6.86 1kfyP1 TRP 76 HE1 -0.05 0.01 -0.07 -0.04 10.20 10.05 1kfyP1 TRP 76 HE3 0.21 -0.04 0.07 -0.04 7.59 7.79 1kfyP1 TRP 76 HZ2 0.05 0.02 -0.09 -0.04 7.44 7.37 1kfyP1 TRP 76 HZ3 0.24 -0.07 0.08 -0.04 7.13 7.34 1kfyP1 TRP 76 HH2 0.09 0.04 0.04 -0.04 7.19 7.33 1kfyP1 CYS 77 H 0.16 0.39 -0.56 -0.55 8.50 7.94 1kfyP1 CYS 77 HA 0.45 0.01 0.72 -0.75 4.58 5.01 1kfyP1 CYS 77 HB2 0.01 -0.07 0.10 -0.04 2.97 2.97 1kfyP1 CYS 77 HB3 0.08 0.17 0.11 -0.04 2.97 3.29 1kfyP1 GLY 78 H 0.09 0.84 0.20 -0.55 8.43 9.01 1kfyP1 GLY 78 HA2 0.10 0.01 0.34 -0.51 4.01 3.94 1kfyP1 GLY 78 HA3 0.04 0.09 0.37 -0.51 4.01 4.00 1kfyP1 LEU 79 H 0.02 0.87 0.01 -0.55 8.37 8.72 1kfyP1 LEU 79 HA -0.04 0.03 0.43 -0.75 4.35 4.01 1kfyP1 LEU 79 HB2 -0.09 0.08 0.04 -0.04 1.64 1.62 1kfyP1 LEU 79 HB3 -0.06 -0.08 -0.04 -0.04 1.64 1.42 1kfyP1 LEU 79 HG -0.09 0.06 0.07 -0.04 1.64 1.64 1kfyP1 LEU 79 HD13 -0.24 0.03 -0.02 -0.04 0.93 0.66 1kfyP1 LEU 79 HD23 0.08 -0.02 -0.00 -0.04 0.89 0.91 1kfyP1 HIS 80 H 0.20 0.31 -0.43 -0.55 8.41 7.96 1kfyP1 HIS 80 HA -0.08 -0.06 0.36 -0.75 4.63 4.10 1kfyP1 HIS 80 HB2 0.32 0.19 0.23 -0.04 3.26 3.96 1kfyP1 HIS 80 HB3 0.22 0.23 0.22 -0.04 3.20 3.83 1kfyP1 HIS 80 HD2 -1.22 0.05 -0.08 -0.04 6.97 5.67 1kfyP1 HIS 80 HE1 0.48 -0.08 -0.05 -0.04 7.75 8.05 1kfyP1 ARG 81 H 0.13 0.53 -0.18 -0.55 8.46 8.39 1kfyP1 ARG 81 HA -0.10 -0.02 0.43 -0.75 4.34 3.90 1kfyP1 ARG 81 HB2 0.05 0.11 0.06 -0.04 1.90 2.08 1kfyP1 ARG 81 HB3 0.05 -0.05 0.05 -0.04 1.80 1.81 1kfyP1 ARG 81 HG2 0.28 -0.10 0.03 -0.04 1.67 1.85 1kfyP1 ARG 81 HG3 0.30 0.58 0.17 -0.04 1.67 2.68 1kfyP1 ARG 81 HD2 0.39 -0.02 -0.07 -0.04 3.22 3.47 1kfyP1 ARG 81 HD3 0.16 -0.01 -0.05 -0.04 3.22 3.29 1kfyP1 MET 82 H -0.16 0.52 -0.15 -0.55 8.47 8.14 1kfyP1 MET 82 HA -0.16 0.03 0.47 -0.75 4.52 4.11 1kfyP1 MET 82 HB2 -0.30 0.10 0.20 -0.04 2.15 2.11 1kfyP1 MET 82 HB3 -0.31 -0.05 0.00 -0.04 2.03 1.63 1kfyP1 MET 82 HG2 -0.04 -0.03 0.04 -0.04 2.63 2.55 1kfyP1 MET 82 HG3 -0.04 0.12 0.04 -0.04 2.56 2.64 1kfyP1 MET 82 HE3 0.02 0.01 -0.15 -0.04 2.10 1.94 1kfyP1 HIS 83 H -0.59 0.59 -0.20 -0.55 8.41 7.67 1kfyP1 HIS 83 HA -1.15 0.01 0.42 -0.75 4.63 3.15 1kfyP1 HIS 83 HB2 -0.83 -0.01 0.12 -0.04 3.26 2.51 1kfyP1 HIS 83 HB3 -0.61 0.28 0.23 -0.04 3.20 3.05 1kfyP1 HIS 83 HD2 -0.26 0.01 -0.02 -0.04 6.97 6.67 1kfyP1 HIS 83 HE1 0.04 -0.07 -0.02 -0.04 7.75 7.66 1kfyP1 HIS 84 H -0.32 0.45 -0.08 -0.55 8.41 7.92 1kfyP1 HIS 84 HA -0.38 -0.01 0.45 -0.75 4.63 3.94 1kfyP1 HIS 84 HB2 -0.28 0.14 0.14 -0.04 3.26 3.21 1kfyP1 HIS 84 HB3 -0.21 -0.03 0.04 -0.04 3.20 2.96 1kfyP1 HIS 84 HD2 -1.00 0.23 -0.02 -0.04 6.97 6.14 1kfyP1 HIS 84 HE1 -0.08 -0.04 0.00 -0.04 7.75 7.58 1kfyP1 ALA 85 H -0.15 0.40 -0.42 -0.55 8.40 7.69 1kfyP1 ALA 85 HA -0.02 -0.01 0.39 -0.75 4.34 3.95 1kfyP1 ALA 85 HB3 -0.06 0.07 0.12 -0.04 1.41 1.50 1kfyP1 MET 86 H -0.11 0.49 -0.23 -0.55 8.47 8.07 1kfyP1 MET 86 HA 0.02 0.02 0.34 -0.75 4.52 4.15 1kfyP1 MET 86 HB2 0.03 0.10 0.18 -0.04 2.15 2.43 1kfyP1 MET 86 HB3 0.10 0.07 0.09 -0.04 2.03 2.24 1kfyP1 MET 86 HG2 -0.07 0.22 0.19 -0.04 2.63 2.92 1kfyP1 MET 86 HG3 0.33 -0.10 0.05 -0.04 2.56 2.80 1kfyP1 MET 86 HE3 0.09 -0.01 -0.02 -0.04 2.10 2.12 1kfyP1 HIS 87 H 0.01 0.27 -0.30 -0.55 8.41 7.85 1kfyP1 HIS 87 HA -0.01 -0.00 0.45 -0.75 4.63 4.31 1kfyP1 HIS 87 HB2 -0.15 -0.04 0.15 -0.04 3.26 3.18 1kfyP1 HIS 87 HB3 -0.08 0.21 0.22 -0.04 3.20 3.51 1kfyP1 HIS 87 HD2 -0.03 -0.05 0.02 -0.04 6.97 6.87 1kfyP1 HIS 87 HE1 0.00 0.01 -0.04 -0.04 7.75 7.67 1kfyP1 ASP 88 H 0.11 0.53 0.04 -0.55 8.40 8.52 1kfyP1 ASP 88 HA 0.12 0.00 0.39 -0.75 4.63 4.39 1kfyP1 ASP 88 HB2 0.03 0.07 0.08 -0.04 2.71 2.85 1kfyP1 ASP 88 HB3 0.04 -0.03 0.06 -0.04 2.70 2.72 1kfyP1 LEU 89 H 0.01 0.42 -0.47 -0.55 8.37 7.78 1kfyP1 LEU 89 HA -0.00 0.06 0.64 -0.75 4.35 4.30 1kfyP1 LEU 89 HB2 0.00 0.14 0.07 -0.04 1.64 1.81 1kfyP1 LEU 89 HB3 -0.00 -0.07 -0.02 -0.04 1.64 1.51 1kfyP1 LEU 89 HG 0.00 -0.03 -0.09 -0.04 1.64 1.48 1kfyP1 LEU 89 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.79 1kfyP1 LEU 89 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.87 1kfyP1 LYS 90 H -0.04 0.29 -0.33 -0.55 8.42 7.79 1kfyP1 LYS 90 HA -0.08 -0.00 0.36 -0.75 4.32 3.85 1kfyP1 LYS 90 HB2 -0.05 0.21 0.20 -0.04 1.87 2.19 1kfyP1 LYS 90 HB3 -0.06 -0.12 0.18 -0.04 1.79 1.75 1kfyP1 LYS 90 HG2 -0.09 0.08 -0.01 -0.04 1.46 1.40 1kfyP1 LYS 90 HG3 -0.04 0.06 -0.39 -0.04 1.46 1.05 1kfyP1 LYS 90 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.57 1kfyP1 LYS 90 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 1kfyP1 LYS 90 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.92 1kfyP1 LYS 90 HE3 -0.06 0.00 0.01 -0.04 2.99 2.90 1kfyP1 ILE 91 H 0.00 0.65 0.10 -0.55 8.25 8.45 1kfyP1 ILE 91 HA -0.05 0.14 0.87 -0.75 4.18 4.39 1kfyP1 ILE 91 HB 0.04 -0.06 0.13 -0.04 1.89 1.96 1kfyP1 ILE 91 HG12 -0.02 0.04 -0.12 -0.04 1.49 1.36 1kfyP1 ILE 91 HG13 -0.01 0.03 -0.50 -0.04 1.21 0.70 1kfyP1 ILE 91 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.75 1kfyP1 ILE 91 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.78 1kfyP1 HIS 92 H -0.05 0.18 0.05 -0.55 8.41 8.06 1kfyP1 HIS 92 HA 0.02 0.02 0.47 -0.75 4.63 4.38 1kfyP1 HIS 92 HB2 0.01 0.01 0.17 -0.04 3.26 3.41 1kfyP1 HIS 92 HB3 0.02 -0.03 -0.00 -0.04 3.20 3.14 1kfyP1 HIS 92 HD2 -0.02 -0.01 -0.23 -0.04 6.97 6.67 1kfyP1 HIS 92 HE1 -0.00 -0.00 0.00 -0.04 7.75 7.70 1kfyP1 VAL 93 H 0.13 0.14 0.14 -0.55 8.24 8.10 1kfyP1 VAL 93 HA 0.08 0.30 1.00 -0.75 4.13 4.76 1kfyP1 VAL 93 HB 0.19 -0.08 0.16 -0.04 2.12 2.36 1kfyP1 VAL 93 HG13 0.05 0.00 -0.10 -0.04 0.97 0.88 1kfyP1 VAL 93 HG23 0.13 0.06 -0.30 -0.04 0.95 0.79 1kfyP1 PRO 94 HA 0.05 -0.06 0.41 -0.51 4.44 4.34 1kfyP1 PRO 94 HB2 0.02 0.04 -0.00 -0.04 2.28 2.29 1kfyP1 PRO 94 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 1kfyP1 PRO 94 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 1kfyP1 PRO 94 HG3 0.02 0.08 0.06 -0.04 2.03 2.14 1kfyP1 PRO 94 HD2 0.05 0.19 0.20 -0.04 3.68 4.08 1kfyP1 PRO 94 HD3 0.05 0.15 0.03 -0.04 3.65 3.84 1kfyP1 ALA 95 H 0.09 0.14 0.21 -0.55 8.40 8.30 1kfyP1 ALA 95 HA 0.25 -0.01 0.38 -0.75 4.34 4.21 1kfyP1 ALA 95 HB3 0.13 0.06 -0.01 -0.04 1.41 1.54 1kfyP1 GLY 96 H 0.13 0.39 -0.19 -0.55 8.43 8.22 1kfyP1 GLY 96 HA2 0.08 0.07 0.29 -0.51 4.01 3.95 1kfyP1 GLY 96 HA3 0.22 0.07 0.34 -0.51 4.01 4.13 1kfyP1 LYS 97 H 0.08 0.07 -0.20 -0.55 8.42 7.81 1kfyP1 LYS 97 HA -0.27 0.02 0.32 -0.75 4.32 3.63 1kfyP1 LYS 97 HB2 -0.01 -0.05 0.07 -0.04 1.87 1.83 1kfyP1 LYS 97 HB3 -0.19 0.04 -0.06 -0.04 1.79 1.53 1kfyP1 LYS 97 HG2 0.15 -0.00 0.05 -0.04 1.46 1.61 1kfyP1 LYS 97 HG3 0.12 0.02 0.03 -0.04 1.46 1.59 1kfyP1 LYS 97 HD2 0.06 0.02 -0.01 -0.04 1.69 1.72 1kfyP1 LYS 97 HD3 0.21 -0.01 0.02 -0.04 1.68 1.86 1kfyP1 LYS 97 HE2 0.30 -0.04 -0.01 -0.04 2.99 3.19 1kfyP1 LYS 97 HE3 0.25 0.02 0.01 -0.04 2.99 3.23 1kfyP1 TRP 98 H 0.22 0.12 -0.15 -0.55 7.97 7.62 1kfyP1 TRP 98 HA 0.07 -0.00 0.41 -0.75 4.62 4.34 1kfyP1 TRP 98 HB2 -0.01 0.12 0.19 -0.04 3.23 3.49 1kfyP1 TRP 98 HB3 0.00 0.01 0.02 -0.04 3.23 3.22 1kfyP1 TRP 98 HD1 0.04 -0.08 0.07 -0.04 7.22 7.21 1kfyP1 TRP 98 HE1 0.05 0.00 0.01 -0.04 10.20 10.23 1kfyP1 TRP 98 HE3 0.05 0.01 0.02 -0.04 7.59 7.62 1kfyP1 TRP 98 HZ2 0.05 0.01 -0.01 -0.04 7.44 7.45 1kfyP1 TRP 98 HZ3 0.06 0.02 -0.01 -0.04 7.13 7.16 1kfyP1 TRP 98 HH2 0.05 0.02 -0.01 -0.04 7.19 7.21 1kfyP1 VAL 99 H 0.08 0.58 -0.07 -0.55 8.24 8.28 1kfyP1 VAL 99 HA -0.08 -0.01 0.34 -0.75 4.13 3.63 1kfyP1 VAL 99 HB -0.39 0.08 0.20 -0.04 2.12 1.96 1kfyP1 VAL 99 HG13 -0.58 -0.01 -0.09 -0.04 0.97 0.25 1kfyP1 VAL 99 HG23 -0.08 0.03 -0.05 -0.04 0.95 0.80 1kfyP1 PHE 100 H -0.33 0.48 0.04 -0.55 8.34 7.98 1kfyP1 PHE 100 HA -0.22 0.02 0.33 -0.75 4.62 3.99 1kfyP1 PHE 100 HB2 -0.73 0.02 0.11 -0.04 3.15 2.50 1kfyP1 PHE 100 HB3 -0.50 -0.01 -0.07 -0.04 3.06 2.44 1kfyP1 PHE 100 HD2 -0.24 0.01 0.03 -0.04 7.28 7.04 1kfyP1 PHE 100 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 1kfyP1 PHE 100 HZ -0.01 0.04 -0.06 -0.04 7.32 7.24 1kfyP1 TYR 101 H -0.32 0.50 0.03 -0.55 8.29 7.95 1kfyP1 TYR 101 HA -0.03 0.01 0.50 -0.75 4.56 4.28 1kfyP1 TYR 101 HB2 -0.24 0.15 0.10 -0.04 3.06 3.04 1kfyP1 TYR 101 HB3 0.04 -0.05 0.07 -0.04 2.98 2.99 1kfyP1 TYR 101 HD2 -0.18 0.10 0.09 -0.04 7.15 7.12 1kfyP1 TYR 101 HE2 -0.18 -0.01 0.04 -0.04 6.85 6.66 1kfyP1 GLY 102 H 0.03 0.57 -0.28 -0.55 8.43 8.20 1kfyP1 GLY 102 HA2 0.14 -0.06 0.45 -0.51 4.01 4.02 1kfyP1 GLY 102 HA3 0.11 0.18 0.39 -0.51 4.01 4.18 1kfyP1 LEU 103 H -0.08 0.94 0.14 -0.55 8.37 8.83 1kfyP1 LEU 103 HA -0.07 -0.05 0.37 -0.75 4.35 3.85 1kfyP1 LEU 103 HB2 -0.14 0.07 0.15 -0.04 1.64 1.68 1kfyP1 LEU 103 HB3 -0.14 0.10 0.17 -0.04 1.64 1.73 1kfyP1 LEU 103 HG -0.11 -0.02 -0.08 -0.04 1.64 1.38 1kfyP1 LEU 103 HD13 -0.08 -0.02 0.05 -0.04 0.93 0.84 1kfyP1 LEU 103 HD23 -0.10 -0.00 -0.02 -0.04 0.89 0.73 1kfyP1 ALA 104 H -0.25 0.54 -0.35 -0.55 8.40 7.80 1kfyP1 ALA 104 HA -0.54 -0.03 0.28 -0.75 4.34 3.29 1kfyP1 ALA 104 HB3 -1.37 0.04 0.09 -0.04 1.41 0.12 1kfyP1 ALA 105 H -0.09 0.74 0.03 -0.55 8.40 8.53 1kfyP1 ALA 105 HA 0.31 -0.04 0.42 -0.75 4.34 4.27 1kfyP1 ALA 105 HB3 0.29 0.00 0.14 -0.04 1.41 1.80 1kfyP1 ILE 106 H -0.01 0.75 -0.12 -0.55 8.25 8.32 1kfyP1 ILE 106 HA 0.04 -0.01 0.43 -0.75 4.18 3.88 1kfyP1 ILE 106 HB -0.04 0.18 0.22 -0.04 1.89 2.21 1kfyP1 ILE 106 HG12 0.03 -0.06 0.02 -0.04 1.49 1.45 1kfyP1 ILE 106 HG13 0.04 0.14 -0.00 -0.04 1.21 1.34 1kfyP1 ILE 106 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 1kfyP1 ILE 106 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 1kfyP1 LEU 107 H -0.10 0.75 0.07 -0.55 8.37 8.54 1kfyP1 LEU 107 HA -0.04 -0.04 0.42 -0.75 4.35 3.94 1kfyP1 LEU 107 HB2 -0.19 0.12 0.12 -0.04 1.64 1.65 1kfyP1 LEU 107 HB3 -0.11 -0.04 0.03 -0.04 1.64 1.48 1kfyP1 LEU 107 HG -0.09 0.06 0.11 -0.04 1.64 1.68 1kfyP1 LEU 107 HD13 -0.12 -0.01 -0.06 -0.04 0.93 0.69 1kfyP1 LEU 107 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.80 1kfyP1 THR 108 H -0.08 0.60 -0.31 -0.55 8.28 7.94 1kfyP1 THR 108 HA -0.00 -0.03 0.37 -0.75 4.39 3.98 1kfyP1 THR 108 HB 0.21 0.16 0.16 -0.04 4.32 4.81 1kfyP1 THR 108 HG23 0.32 -0.04 -0.05 -0.04 1.22 1.41 1kfyP1 VAL 109 H 0.09 0.64 -0.10 -0.55 8.24 8.31 1kfyP1 VAL 109 HA 0.11 -0.02 0.43 -0.75 4.13 3.89 1kfyP1 VAL 109 HB 0.05 0.15 0.28 -0.04 2.12 2.56 1kfyP1 VAL 109 HG13 0.05 -0.03 -0.07 -0.04 0.97 0.88 1kfyP1 VAL 109 HG23 0.09 0.14 0.11 -0.04 0.95 1.25 1kfyP1 VAL 110 H 0.04 0.77 0.08 -0.55 8.24 8.57 1kfyP1 VAL 110 HA 0.03 -0.04 0.35 -0.75 4.13 3.71 1kfyP1 VAL 110 HB 0.00 0.13 0.24 -0.04 2.12 2.45 1kfyP1 VAL 110 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.78 1kfyP1 VAL 110 HG23 0.00 0.03 0.01 -0.04 0.95 0.95 1kfyP1 THR 111 H 0.04 0.76 -0.04 -0.55 8.28 8.50 1kfyP1 THR 111 HA 0.06 -0.06 0.42 -0.75 4.39 4.06 1kfyP1 THR 111 HB 0.16 0.13 0.13 -0.04 4.32 4.70 1kfyP1 THR 111 HG23 0.13 -0.02 -0.01 -0.04 1.22 1.27 1kfyP1 LEU 112 H 0.17 0.54 -0.31 -0.55 8.37 8.23 1kfyP1 LEU 112 HA -0.10 -0.06 0.37 -0.75 4.35 3.80 1kfyP1 LEU 112 HB2 0.11 -0.00 0.16 -0.04 1.64 1.87 1kfyP1 LEU 112 HB3 0.06 0.18 0.30 -0.04 1.64 2.14 1kfyP1 LEU 112 HG -0.06 -0.01 -0.23 -0.04 1.64 1.31 1kfyP1 LEU 112 HD13 -0.35 -0.02 0.05 -0.04 0.93 0.56 1kfyP1 LEU 112 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.80 1kfyP1 ILE 113 H 0.03 0.59 -0.02 -0.55 8.25 8.31 1kfyP1 ILE 113 HA -0.01 0.00 0.40 -0.75 4.18 3.82 1kfyP1 ILE 113 HB 0.02 0.15 0.20 -0.04 1.89 2.21 1kfyP1 ILE 113 HG12 0.01 -0.04 0.01 -0.04 1.49 1.43 1kfyP1 ILE 113 HG13 0.02 0.09 0.02 -0.04 1.21 1.29 1kfyP1 ILE 113 HG23 0.01 -0.02 -0.16 -0.04 0.93 0.71 1kfyP1 ILE 113 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.80 1kfyP1 GLY 114 H 0.02 0.60 0.01 -0.55 8.43 8.52 1kfyP1 GLY 114 HA2 0.01 -0.09 0.43 -0.51 4.01 3.85 1kfyP1 GLY 114 HA3 0.02 0.06 0.34 -0.51 4.01 3.92 1kfyP1 VAL 115 H 0.02 0.74 -0.14 -0.55 8.24 8.31 1kfyP1 VAL 115 HA -0.01 0.07 0.50 -0.75 4.13 3.93 1kfyP1 VAL 115 HB 0.04 -0.04 0.07 -0.04 2.12 2.16 1kfyP1 VAL 115 HG13 -0.14 0.02 -0.02 -0.04 0.97 0.80 1kfyP1 VAL 115 HG23 -0.03 0.06 0.12 -0.04 0.95 1.06 1kfyP1 VAL 116 H -0.03 0.38 -0.20 -0.55 8.24 7.84 1kfyP1 VAL 116 HA -0.02 0.10 0.83 -0.75 4.13 4.28 1kfyP1 VAL 116 HB -0.02 -0.10 0.10 -0.04 2.12 2.06 1kfyP1 VAL 116 HG13 -0.07 0.00 0.00 -0.04 0.97 0.86 1kfyP1 VAL 116 HG23 -0.02 0.04 0.10 -0.04 0.95 1.02 1kfyP1 THR 117 H -0.01 0.32 -0.12 -0.55 8.28 7.92 1kfyP1 THR 117 HA -0.00 0.12 0.42 -0.75 4.39 4.17 1kfyP1 THR 117 HB 0.00 -0.10 0.11 -0.04 4.32 4.28 1kfyP1 THR 117 HG23 0.00 -0.01 -0.47 -0.04 1.22 0.70 1kfyP1 ILE 118 H 0.00 0.21 0.15 -0.55 8.25 8.06 1kfyP1 ILE 118 HA 0.01 -0.04 0.21 -0.75 4.18 3.60 1kfyP1 ILE 118 HB 0.01 -0.00 0.03 -0.04 1.89 1.89 1kfyP1 ILE 118 HG12 0.00 0.05 -0.14 -0.04 1.49 1.36 1kfyP1 ILE 118 HG13 0.01 -0.01 -0.05 -0.04 1.21 1.13 1kfyP1 ILE 118 HG23 -0.00 0.08 -0.34 -0.04 0.93 0.63 1kfyP1 ILE 118 HD13 0.02 -0.03 -0.03 -0.04 0.88 0.80