============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 33 0.840 27.935 21.157 57.516 -99.200 -91.000 TYR 35 0.840 22.996 19.400 46.754 -99.200 -91.000 TRP 36 1.040 30.456 20.676 44.060 -99.200 -91.000 TRP6 36 1.020 30.937 22.520 42.659 -99.200 -91.000 TYR 50 0.840 25.502 13.405 50.500 -99.200 -91.000 PHE 63 1.000 29.834 14.134 37.058 -99.200 -91.000 TYR 72 0.840 34.305 23.850 50.362 -99.200 -91.000 PHE 84 1.000 25.631 21.365 26.714 -99.200 -91.000 TYR 87 0.840 28.024 19.806 35.639 -99.200 -91.000 TYR 88 0.840 23.348 26.638 38.452 -99.200 -91.000 TYR 92 0.840 24.949 20.894 52.944 -99.200 -91.000 TYR 95 0.840 18.516 27.268 56.394 -99.200 -91.000 PHE 99 1.000 20.934 27.080 44.873 -99.200 -91.000 PHE 117 1.000 17.453 16.698 6.901 -99.200 -91.000 PHE 119 1.000 10.868 19.329 7.485 -99.200 -91.000 PHE 140 1.000 24.296 23.539 13.483 -99.200 -91.000 TYR 141 0.840 31.460 21.780 18.134 -99.200 -91.000 TRP 149 1.040 14.407 31.244 5.575 -99.200 -91.000 TRP6 149 1.020 13.313 29.306 4.779 -99.200 -91.000 TYR 174 0.840 26.137 23.718 19.455 -99.200 -91.000 TYR 187 0.840 3.677 28.520 0.503 -99.200 -91.000 HIS 190 0.900 6.450 36.044 -3.614 -99.200 -91.000 TYR 193 0.840 8.098 29.947 -0.905 -99.200 -91.000 HIS 199 0.900 28.770 24.302 10.483 -99.200 -91.000 PHE 210 1.000 9.086 24.785 -0.333 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1um4L1 LEU 2 HA 0.00 -0.04 0.13 -0.75 4.35 3.69 1um4L1 ASP 3 H 0.00 0.03 0.06 -0.55 8.40 7.94 1um4L1 ASP 3 HA -0.00 0.09 0.37 -0.75 4.63 4.34 1um4L1 ASP 3 HB2 0.01 -0.04 -0.01 -0.04 2.71 2.62 1um4L1 ASP 3 HB3 0.00 0.07 -0.04 -0.04 2.70 2.69 1um4L1 ILE 4 H -0.03 0.18 0.06 -0.55 8.25 7.91 1um4L1 ILE 4 HA -0.02 0.09 0.52 -0.75 4.18 4.02 1um4L1 ILE 4 HB -0.06 0.02 0.07 -0.04 1.89 1.88 1um4L1 ILE 4 HG12 -0.03 0.04 -0.13 -0.04 1.49 1.33 1um4L1 ILE 4 HG13 -0.04 0.09 -0.04 -0.04 1.21 1.18 1um4L1 ILE 4 HG23 -0.05 -0.04 -0.19 -0.04 0.93 0.61 1um4L1 ILE 4 HD13 -0.07 -0.02 -0.14 -0.04 0.88 0.62 1um4L1 GLN 5 H -0.01 0.13 0.18 -0.55 8.47 8.23 1um4L1 GLN 5 HA 0.00 0.16 0.68 -0.75 4.36 4.45 1um4L1 GLN 5 HB2 0.01 0.08 0.03 -0.04 2.15 2.24 1um4L1 GLN 5 HB3 0.01 -0.06 0.13 -0.04 2.02 2.06 1um4L1 GLN 5 HG2 0.02 -0.02 -0.31 -0.04 2.40 2.05 1um4L1 GLN 5 HG3 0.02 0.03 -0.01 -0.04 2.39 2.39 1um4L1 GLN 5 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 1um4L1 GLN 5 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 1um4L1 MET 6 H 0.01 0.29 0.09 -0.55 8.47 8.31 1um4L1 MET 6 HA -0.02 0.26 0.89 -0.75 4.52 4.90 1um4L1 MET 6 HB2 -0.03 0.09 -0.27 -0.04 2.15 1.91 1um4L1 MET 6 HB3 -0.01 -0.11 -0.23 -0.04 2.03 1.64 1um4L1 MET 6 HG2 -0.15 -0.03 -0.25 -0.04 2.63 2.15 1um4L1 MET 6 HG3 -0.11 -0.02 -0.24 -0.04 2.56 2.14 1um4L1 MET 6 HE3 -0.25 -0.01 -0.16 -0.04 2.10 1.64 1um4L1 THR 7 H 0.03 0.72 0.24 -0.55 8.28 8.72 1um4L1 THR 7 HA 0.05 0.10 0.88 -0.75 4.39 4.67 1um4L1 THR 7 HB 0.05 -0.02 0.21 -0.04 4.32 4.51 1um4L1 THR 7 HG23 0.05 0.01 -0.12 -0.04 1.22 1.11 1um4L1 GLN 8 H 0.07 0.10 0.27 -0.55 8.47 8.36 1um4L1 GLN 8 HA 0.12 0.38 1.11 -0.75 4.36 5.21 1um4L1 GLN 8 HB2 0.09 -0.19 0.10 -0.04 2.15 2.11 1um4L1 GLN 8 HB3 0.09 0.02 0.10 -0.04 2.02 2.19 1um4L1 GLN 8 HG2 0.17 0.19 -0.28 -0.04 2.40 2.43 1um4L1 GLN 8 HG3 0.27 0.09 -0.07 -0.04 2.39 2.65 1um4L1 GLN 8 HE21 0.22 0.46 -0.12 -0.04 6.97 7.48 1um4L1 GLN 8 HE22 0.25 0.09 -0.24 -0.04 7.69 7.74 1um4L1 SER 9 H 0.14 0.83 0.41 -0.55 8.46 9.29 1um4L1 SER 9 HA 0.06 0.03 0.68 -0.75 4.49 4.50 1um4L1 SER 9 HB2 0.06 0.02 -0.18 -0.04 3.95 3.80 1um4L1 SER 9 HB3 0.07 -0.01 0.01 -0.04 3.93 3.97 1um4L1 PRO 10 HA 0.04 0.05 0.42 -0.51 4.44 4.44 1um4L1 PRO 10 HB2 0.03 0.05 0.14 -0.04 2.28 2.45 1um4L1 PRO 10 HB3 0.03 0.02 0.15 -0.04 2.02 2.17 1um4L1 PRO 10 HG2 0.02 -0.02 -0.29 -0.04 2.03 1.70 1um4L1 PRO 10 HG3 0.01 0.04 0.05 -0.04 2.03 2.10 1um4L1 PRO 10 HD2 0.02 0.11 0.47 -0.04 3.68 4.23 1um4L1 PRO 10 HD3 0.02 0.11 0.14 -0.04 3.65 3.87 1um4L1 SER 11 H 0.03 0.09 0.21 -0.55 8.46 8.25 1um4L1 SER 11 HA 0.03 0.37 0.64 -0.75 4.49 4.77 1um4L1 SER 11 HB2 0.03 -0.06 0.15 -0.04 3.95 4.03 1um4L1 SER 11 HB3 0.03 0.03 0.10 -0.04 3.93 4.04 1um4L1 SER 12 H 0.03 0.12 0.07 -0.55 8.46 8.13 1um4L1 SER 12 HA 0.03 0.23 0.89 -0.75 4.49 4.89 1um4L1 SER 12 HB2 0.04 -0.06 0.09 -0.04 3.95 3.98 1um4L1 SER 12 HB3 0.05 0.01 0.01 -0.04 3.93 3.95 1um4L1 LEU 13 H 0.04 0.77 0.23 -0.55 8.37 8.86 1um4L1 LEU 13 HA 0.03 0.11 0.88 -0.75 4.35 4.62 1um4L1 LEU 13 HB2 0.01 0.02 -0.21 -0.04 1.64 1.41 1um4L1 LEU 13 HB3 0.00 -0.00 0.06 -0.04 1.64 1.66 1um4L1 LEU 13 HG -0.03 0.01 -0.09 -0.04 1.64 1.49 1um4L1 LEU 13 HD13 -0.01 0.00 -0.41 -0.04 0.93 0.47 1um4L1 LEU 13 HD23 -0.00 0.00 0.03 -0.04 0.89 0.88 1um4L1 SER 14 H 0.04 0.17 0.10 -0.55 8.46 8.24 1um4L1 SER 14 HA 0.09 0.27 0.83 -0.75 4.49 4.93 1um4L1 SER 14 HB2 0.10 0.01 -0.11 -0.04 3.95 3.92 1um4L1 SER 14 HB3 0.10 -0.04 -0.02 -0.04 3.93 3.93 1um4L1 ALA 15 H 0.06 0.64 0.30 -0.55 8.40 8.85 1um4L1 ALA 15 HA 0.02 0.10 0.80 -0.75 4.34 4.50 1um4L1 ALA 15 HB3 -0.01 0.02 -0.13 -0.04 1.41 1.25 1um4L1 SER 16 H -0.00 0.12 0.13 -0.55 8.46 8.16 1um4L1 SER 16 HA -0.02 0.14 0.52 -0.75 4.49 4.38 1um4L1 SER 16 HB2 -0.02 -0.01 0.04 -0.04 3.95 3.92 1um4L1 SER 16 HB3 -0.02 0.07 0.07 -0.04 3.93 4.01 1um4L1 LEU 17 H -0.04 0.19 0.20 -0.55 8.37 8.18 1um4L1 LEU 17 HA -0.03 0.07 0.39 -0.75 4.35 4.03 1um4L1 LEU 17 HB2 -0.04 -0.04 0.15 -0.04 1.64 1.67 1um4L1 LEU 17 HB3 -0.04 0.03 0.05 -0.04 1.64 1.64 1um4L1 LEU 17 HG -0.06 0.13 0.06 -0.04 1.64 1.72 1um4L1 LEU 17 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 1um4L1 LEU 17 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.67 1um4L1 GLY 18 H -0.04 0.76 0.28 -0.55 8.43 8.88 1um4L1 GLY 18 HA2 -0.05 -0.02 0.26 -0.51 4.01 3.70 1um4L1 GLY 18 HA3 -0.04 0.08 0.48 -0.51 4.01 4.02 1um4L1 GLU 19 H -0.04 0.38 -0.39 -0.55 8.60 8.00 1um4L1 GLU 19 HA -0.04 0.07 0.51 -0.75 4.29 4.07 1um4L1 GLU 19 HB2 -0.04 0.21 0.03 -0.04 2.09 2.25 1um4L1 GLU 19 HB3 -0.04 0.09 -0.12 -0.04 1.99 1.88 1um4L1 GLU 19 HG2 -0.03 0.03 -0.10 -0.04 2.34 2.21 1um4L1 GLU 19 HG3 -0.02 -0.24 0.06 -0.04 2.34 2.10 1um4L1 ARG 20 H -0.05 0.08 0.19 -0.55 8.46 8.13 1um4L1 ARG 20 HA -0.10 0.31 0.55 -0.75 4.34 4.35 1um4L1 ARG 20 HB2 -0.07 0.17 0.18 -0.04 1.90 2.14 1um4L1 ARG 20 HB3 -0.06 -0.11 0.18 -0.04 1.80 1.77 1um4L1 ARG 20 HG2 -0.08 -0.06 -0.38 -0.04 1.67 1.11 1um4L1 ARG 20 HG3 -0.09 0.04 -0.09 -0.04 1.67 1.49 1um4L1 ARG 20 HD2 -0.05 -0.04 -0.03 -0.04 3.22 3.06 1um4L1 ARG 20 HD3 -0.06 -0.05 -0.11 -0.04 3.22 2.96 1um4L1 VAL 21 H -0.14 0.56 0.24 -0.55 8.24 8.35 1um4L1 VAL 21 HA -0.08 0.17 0.90 -0.75 4.13 4.36 1um4L1 VAL 21 HB -0.10 0.02 -0.07 -0.04 2.12 1.92 1um4L1 VAL 21 HG13 -0.06 0.02 -0.38 -0.04 0.97 0.50 1um4L1 VAL 21 HG23 -0.17 0.01 -0.07 -0.04 0.95 0.68 1um4L1 SER 22 H -0.08 0.25 0.15 -0.55 8.46 8.22 1um4L1 SER 22 HA -0.18 0.36 1.12 -0.75 4.49 5.03 1um4L1 SER 22 HB2 -0.09 0.03 -0.11 -0.04 3.95 3.74 1um4L1 SER 22 HB3 -0.10 -0.02 -0.20 -0.04 3.93 3.57 1um4L1 LEU 23 H -0.26 0.72 0.40 -0.55 8.37 8.68 1um4L1 LEU 23 HA -0.02 0.24 0.96 -0.75 4.35 4.77 1um4L1 LEU 23 HB2 -0.40 -0.11 0.07 -0.04 1.64 1.16 1um4L1 LEU 23 HB3 0.09 0.04 -0.02 -0.04 1.64 1.71 1um4L1 LEU 23 HG -0.28 0.00 -0.14 -0.04 1.64 1.18 1um4L1 LEU 23 HD13 -0.16 -0.00 -0.11 -0.04 0.93 0.61 1um4L1 LEU 23 HD23 -0.06 0.04 -0.19 -0.04 0.89 0.65 1um4L1 THR 24 H 0.13 0.89 0.43 -0.55 8.28 9.19 1um4L1 THR 24 HA 0.27 0.34 1.27 -0.75 4.39 5.51 1um4L1 THR 24 HB 0.10 -0.02 0.08 -0.04 4.32 4.44 1um4L1 THR 24 HG23 0.12 -0.01 -0.15 -0.04 1.22 1.14 1um4L1 CYS 25 H 0.35 0.77 0.38 -0.55 8.50 9.46 1um4L1 CYS 25 HA 0.13 0.33 0.94 -0.75 4.58 5.22 1um4L1 CYS 25 HB2 0.06 0.03 0.01 -0.04 2.97 3.04 1um4L1 CYS 25 HB3 -0.08 -0.04 -0.14 -0.04 2.97 2.67 1um4L1 ARG 26 H 0.08 0.60 0.29 -0.55 8.46 8.87 1um4L1 ARG 26 HA 0.15 0.33 1.09 -0.75 4.34 5.16 1um4L1 ARG 26 HB2 0.08 -0.04 -0.00 -0.04 1.90 1.90 1um4L1 ARG 26 HB3 0.06 -0.04 0.12 -0.04 1.80 1.89 1um4L1 ARG 26 HG2 0.06 0.10 -0.16 -0.04 1.67 1.62 1um4L1 ARG 26 HG3 0.08 0.06 -0.05 -0.04 1.67 1.72 1um4L1 ARG 26 HD2 0.05 -0.03 -0.06 -0.04 3.22 3.14 1um4L1 ARG 26 HD3 0.04 -0.01 -0.06 -0.04 3.22 3.15 1um4L1 ALA 27 H 0.11 0.36 0.27 -0.55 8.40 8.59 1um4L1 ALA 27 HA -0.01 0.25 0.89 -0.75 4.34 4.71 1um4L1 ALA 27 HB3 -0.04 -0.01 0.11 -0.04 1.41 1.43 1um4L1 SER 28 H -0.00 0.47 0.29 -0.55 8.46 8.67 1um4L1 SER 28 HA 0.02 0.08 0.48 -0.75 4.49 4.32 1um4L1 SER 28 HB2 0.01 0.03 0.18 -0.04 3.95 4.13 1um4L1 SER 28 HB3 0.01 0.03 0.19 -0.04 3.93 4.11 1um4L1 GLN 29 H -0.00 0.06 -0.46 -0.55 8.47 7.52 1um4L1 GLN 29 HA 0.01 0.16 0.62 -0.75 4.36 4.40 1um4L1 GLN 29 HB2 -0.01 -0.06 -0.16 -0.04 2.15 1.87 1um4L1 GLN 29 HB3 -0.00 -0.00 0.02 -0.04 2.02 1.99 1um4L1 GLN 29 HG2 0.00 0.04 -0.01 -0.04 2.40 2.40 1um4L1 GLN 29 HG3 -0.00 -0.08 -0.58 -0.04 2.39 1.68 1um4L1 GLN 29 HE21 -0.00 0.49 -0.29 -0.04 6.97 7.12 1um4L1 GLN 29 HE22 -0.00 -0.07 -0.28 -0.04 7.69 7.30 1um4L1 GLU 30 H 0.01 0.18 0.09 -0.55 8.60 8.34 1um4L1 GLU 30 HA 0.04 0.03 0.50 -0.75 4.29 4.10 1um4L1 GLU 30 HB2 0.02 0.04 0.11 -0.04 2.09 2.23 1um4L1 GLU 30 HB3 0.02 0.06 0.17 -0.04 1.99 2.19 1um4L1 GLU 30 HG2 0.02 0.07 -0.00 -0.04 2.34 2.39 1um4L1 GLU 30 HG3 0.03 -0.04 -0.19 -0.04 2.34 2.10 1um4L1 ILE 31 H 0.05 0.15 0.21 -0.55 8.25 8.11 1um4L1 ILE 31 HA -0.01 0.29 0.90 -0.75 4.18 4.61 1um4L1 ILE 31 HB -0.16 -0.03 0.11 -0.04 1.89 1.77 1um4L1 ILE 31 HG12 -0.09 0.09 0.05 -0.04 1.49 1.50 1um4L1 ILE 31 HG13 -0.19 -0.22 -0.27 -0.04 1.21 0.49 1um4L1 ILE 31 HG23 -0.11 0.08 -0.14 -0.04 0.93 0.71 1um4L1 ILE 31 HD13 -0.83 0.03 -0.19 -0.04 0.88 -0.15 1um4L1 SER 32 H 0.04 0.06 -0.07 -0.55 8.46 7.94 1um4L1 SER 32 HA -0.00 0.04 0.29 -0.75 4.49 4.07 1um4L1 SER 32 HB2 0.05 0.12 -0.12 -0.04 3.95 3.96 1um4L1 SER 32 HB3 -0.07 0.04 0.14 -0.04 3.93 4.00 1um4L1 GLY 33 H 0.16 0.03 -0.30 -0.55 8.43 7.77 1um4L1 GLY 33 HA2 0.31 0.00 0.19 -0.51 4.01 4.00 1um4L1 GLY 33 HA3 -0.08 0.16 0.38 -0.51 4.01 3.96 1um4L1 TYR 34 H -0.22 0.68 -0.44 -0.55 8.29 7.77 1um4L1 TYR 34 HA -0.52 0.07 0.58 -0.75 4.56 3.93 1um4L1 TYR 34 HB2 -0.47 0.04 0.14 -0.04 3.06 2.73 1um4L1 TYR 34 HB3 -1.35 -0.08 -0.09 -0.04 2.98 1.42 1um4L1 TYR 34 HD2 -0.25 -0.01 -0.01 -0.04 7.15 6.84 1um4L1 TYR 34 HE2 -0.00 -0.04 0.00 -0.04 6.85 6.77 1um4L1 LEU 35 H -0.06 0.52 -0.33 -0.55 8.37 7.95 1um4L1 LEU 35 HA -0.17 0.24 0.97 -0.75 4.35 4.63 1um4L1 LEU 35 HB2 -0.78 -0.05 -0.21 -0.04 1.64 0.56 1um4L1 LEU 35 HB3 -0.07 0.01 -0.08 -0.04 1.64 1.45 1um4L1 LEU 35 HG -0.46 0.09 -0.29 -0.04 1.64 0.95 1um4L1 LEU 35 HD13 -0.49 0.00 -0.20 -0.04 0.93 0.21 1um4L1 LEU 35 HD23 -0.20 0.01 -0.19 -0.04 0.89 0.47 1um4L1 TYR 36 H 0.03 0.58 0.31 -0.55 8.29 8.66 1um4L1 TYR 36 HA 0.17 0.22 0.90 -0.75 4.56 5.10 1um4L1 TYR 36 HB2 0.09 -0.07 -0.03 -0.04 3.06 3.01 1um4L1 TYR 36 HB3 -0.04 0.05 0.16 -0.04 2.98 3.11 1um4L1 TYR 36 HD2 -0.03 -0.07 -0.20 -0.04 7.15 6.81 1um4L1 TYR 36 HE2 -0.01 -0.03 -0.14 -0.04 6.85 6.63 1um4L1 TRP 37 H -0.03 0.68 0.36 -0.55 7.97 8.43 1um4L1 TRP 37 HA 0.15 0.32 1.15 -0.75 4.62 5.48 1um4L1 TRP 37 HB2 -0.01 -0.13 0.11 -0.04 3.23 3.15 1um4L1 TRP 37 HB3 0.08 0.07 -0.04 -0.04 3.23 3.29 1um4L1 TRP 37 HD1 0.07 -0.00 -0.28 -0.04 7.22 6.96 1um4L1 TRP 37 HE1 0.13 0.06 -0.30 -0.04 10.20 10.05 1um4L1 TRP 37 HE3 0.17 0.08 -0.26 -0.04 7.59 7.54 1um4L1 TRP 37 HZ2 0.12 0.12 -0.42 -0.04 7.44 7.21 1um4L1 TRP 37 HZ3 0.10 0.00 -0.30 -0.04 7.13 6.89 1um4L1 TRP 37 HH2 0.07 0.01 -0.47 -0.04 7.19 6.76 1um4L1 LEU 38 H 0.42 0.69 0.38 -0.55 8.37 9.32 1um4L1 LEU 38 HA 0.08 0.15 1.09 -0.75 4.35 4.91 1um4L1 LEU 38 HB2 0.20 0.08 0.01 -0.04 1.64 1.89 1um4L1 LEU 38 HB3 0.44 -0.06 -0.17 -0.04 1.64 1.81 1um4L1 LEU 38 HG 0.40 0.07 -0.01 -0.04 1.64 2.06 1um4L1 LEU 38 HD13 0.22 -0.00 -0.39 -0.04 0.93 0.72 1um4L1 LEU 38 HD23 0.32 -0.01 -0.17 -0.04 0.89 0.99 1um4L1 GLN 39 H 0.02 0.57 0.33 -0.55 8.47 8.85 1um4L1 GLN 39 HA -0.32 0.24 1.03 -0.75 4.36 4.56 1um4L1 GLN 39 HB2 -0.13 -0.02 -0.09 -0.04 2.15 1.87 1um4L1 GLN 39 HB3 -0.12 -0.03 0.07 -0.04 2.02 1.90 1um4L1 GLN 39 HG2 -0.28 0.01 -0.35 -0.04 2.40 1.73 1um4L1 GLN 39 HG3 -0.78 0.04 -0.14 -0.04 2.39 1.47 1um4L1 GLN 39 HE21 0.13 -0.00 -0.07 -0.04 6.97 6.98 1um4L1 GLN 39 HE22 0.24 0.04 -0.12 -0.04 7.69 7.81 1um4L1 GLN 40 H -0.20 0.80 0.33 -0.55 8.47 8.85 1um4L1 GLN 40 HA -0.03 0.40 1.11 -0.75 4.36 5.09 1um4L1 GLN 40 HB2 0.06 -0.06 -0.10 -0.04 2.15 2.01 1um4L1 GLN 40 HB3 0.09 -0.05 0.13 -0.04 2.02 2.15 1um4L1 GLN 40 HG2 0.00 0.11 -0.30 -0.04 2.40 2.17 1um4L1 GLN 40 HG3 -0.01 0.08 -0.37 -0.04 2.39 2.05 1um4L1 GLN 40 HE21 -0.06 -0.06 -0.04 -0.04 6.97 6.77 1um4L1 GLN 40 HE22 -0.03 0.25 -0.05 -0.04 7.69 7.82 1um4L1 LYS 41 H -0.03 0.50 0.17 -0.55 8.42 8.51 1um4L1 LYS 41 HA -0.05 0.21 0.66 -0.75 4.32 4.39 1um4L1 LYS 41 HB2 0.00 -0.16 0.11 -0.04 1.87 1.78 1um4L1 LYS 41 HB3 0.03 0.01 0.17 -0.04 1.79 1.96 1um4L1 LYS 41 HG2 -0.04 0.02 -0.03 -0.04 1.46 1.37 1um4L1 LYS 41 HG3 0.00 -0.04 0.02 -0.04 1.46 1.40 1um4L1 LYS 41 HD2 -0.01 0.14 0.03 -0.04 1.69 1.81 1um4L1 LYS 41 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1um4L1 LYS 41 HE2 0.04 -0.10 0.05 -0.04 2.99 2.94 1um4L1 LYS 41 HE3 0.07 -0.06 0.10 -0.04 2.99 3.05 1um4L1 PRO 42 HA 0.06 0.11 0.42 -0.51 4.44 4.52 1um4L1 PRO 42 HB2 0.09 -0.02 0.09 -0.04 2.28 2.39 1um4L1 PRO 42 HB3 0.13 0.00 0.10 -0.04 2.02 2.22 1um4L1 PRO 42 HG2 0.30 0.11 0.06 -0.04 2.03 2.46 1um4L1 PRO 42 HG3 0.27 0.04 0.07 -0.04 2.03 2.37 1um4L1 PRO 42 HD2 0.10 0.06 0.24 -0.04 3.68 4.04 1um4L1 PRO 42 HD3 0.06 0.28 0.28 -0.04 3.65 4.23 1um4L1 ASP 43 H 0.03 0.08 -0.22 -0.55 8.40 7.75 1um4L1 ASP 43 HA 0.03 0.13 0.42 -0.75 4.63 4.45 1um4L1 ASP 43 HB2 0.01 0.04 0.13 -0.04 2.71 2.85 1um4L1 ASP 43 HB3 0.02 -0.01 0.08 -0.04 2.70 2.76 1um4L1 GLY 44 H 0.01 0.58 -0.60 -0.55 8.43 7.87 1um4L1 GLY 44 HA2 -0.00 0.06 0.22 -0.51 4.01 3.78 1um4L1 GLY 44 HA3 -0.00 0.14 0.70 -0.51 4.01 4.34 1um4L1 THR 45 H 0.00 -0.04 -0.26 -0.55 8.28 7.43 1um4L1 THR 45 HA -0.00 0.07 0.43 -0.75 4.39 4.14 1um4L1 THR 45 HB -0.00 -0.10 0.09 -0.04 4.32 4.27 1um4L1 THR 45 HG23 -0.00 0.02 -0.17 -0.04 1.22 1.03 1um4L1 ILE 46 H -0.00 0.15 0.26 -0.55 8.25 8.11 1um4L1 ILE 46 HA 0.00 0.37 1.09 -0.75 4.18 4.89 1um4L1 ILE 46 HB 0.01 -0.05 0.12 -0.04 1.89 1.93 1um4L1 ILE 46 HG12 -0.01 0.01 -0.11 -0.04 1.49 1.33 1um4L1 ILE 46 HG13 -0.02 0.18 -0.11 -0.04 1.21 1.21 1um4L1 ILE 46 HG23 0.07 -0.02 -0.20 -0.04 0.93 0.74 1um4L1 ILE 46 HD13 -0.07 -0.02 -0.04 -0.04 0.88 0.72 1um4L1 LYS 47 H 0.01 0.60 0.36 -0.55 8.42 8.83 1um4L1 LYS 47 HA 0.03 0.13 0.84 -0.75 4.32 4.57 1um4L1 LYS 47 HB2 -0.01 0.00 0.08 -0.04 1.87 1.90 1um4L1 LYS 47 HB3 -0.01 -0.01 -0.18 -0.04 1.79 1.56 1um4L1 LYS 47 HG2 -0.05 0.02 0.01 -0.04 1.46 1.40 1um4L1 LYS 47 HG3 -0.06 0.04 -0.31 -0.04 1.46 1.09 1um4L1 LYS 47 HD2 -0.03 0.02 -0.07 -0.04 1.69 1.56 1um4L1 LYS 47 HD3 -0.02 -0.03 -0.08 -0.04 1.68 1.50 1um4L1 LYS 47 HE2 -0.08 -0.02 -0.08 -0.04 2.99 2.78 1um4L1 LYS 47 HE3 -0.14 0.01 -0.10 -0.04 2.99 2.72 1um4L1 ARG 48 H 0.03 0.12 0.14 -0.55 8.46 8.20 1um4L1 ARG 48 HA -0.10 0.11 0.66 -0.75 4.34 4.26 1um4L1 ARG 48 HB2 0.14 0.00 0.06 -0.04 1.90 2.06 1um4L1 ARG 48 HB3 0.02 -0.04 0.08 -0.04 1.80 1.82 1um4L1 ARG 48 HG2 -0.07 0.00 -0.42 -0.04 1.67 1.14 1um4L1 ARG 48 HG3 -0.76 0.08 -0.02 -0.04 1.67 0.92 1um4L1 ARG 48 HD2 0.13 -0.00 -0.19 -0.04 3.22 3.11 1um4L1 ARG 48 HD3 0.20 -0.00 -0.07 -0.04 3.22 3.30 1um4L1 LEU 49 H -0.17 0.67 0.45 -0.55 8.37 8.77 1um4L1 LEU 49 HA -0.13 0.16 0.90 -0.75 4.35 4.52 1um4L1 LEU 49 HB2 0.05 -0.03 -0.02 -0.04 1.64 1.60 1um4L1 LEU 49 HB3 -0.18 0.00 -0.09 -0.04 1.64 1.34 1um4L1 LEU 49 HG -0.03 -0.05 -0.22 -0.04 1.64 1.30 1um4L1 LEU 49 HD13 0.13 -0.00 -0.27 -0.04 0.93 0.74 1um4L1 LEU 49 HD23 -0.44 0.03 -0.15 -0.04 0.89 0.29 1um4L1 ILE 50 H -0.02 0.35 0.36 -0.55 8.25 8.39 1um4L1 ILE 50 HA 0.01 0.43 1.00 -0.75 4.18 4.86 1um4L1 ILE 50 HB 0.44 -0.12 -0.06 -0.04 1.89 2.10 1um4L1 ILE 50 HG12 0.03 -0.13 -0.57 -0.04 1.49 0.78 1um4L1 ILE 50 HG13 0.02 0.03 -0.35 -0.04 1.21 0.87 1um4L1 ILE 50 HG23 0.17 0.06 -0.48 -0.04 0.93 0.64 1um4L1 ILE 50 HD13 0.01 0.04 -0.38 -0.04 0.88 0.51 1um4L1 TYR 51 H -0.13 0.73 0.30 -0.55 8.29 8.64 1um4L1 TYR 51 HA 0.23 0.14 0.73 -0.75 4.56 4.91 1um4L1 TYR 51 HB2 0.21 -0.03 0.10 -0.04 3.06 3.30 1um4L1 TYR 51 HB3 0.08 0.03 -0.11 -0.04 2.98 2.94 1um4L1 TYR 51 HD2 0.09 -0.02 -0.23 -0.04 7.15 6.95 1um4L1 TYR 51 HE2 0.05 -0.01 -0.13 -0.04 6.85 6.72 1um4L1 ALA 52 H 0.63 0.16 0.14 -0.55 8.40 8.79 1um4L1 ALA 52 HA 0.18 0.12 0.45 -0.75 4.34 4.33 1um4L1 ALA 52 HB3 0.11 0.04 0.12 -0.04 1.41 1.63 1um4L1 GLY 53 H 0.22 0.46 -0.28 -0.55 8.43 8.28 1um4L1 GLY 53 HA2 0.28 -0.02 0.22 -0.51 4.01 3.98 1um4L1 GLY 53 HA3 0.21 0.04 0.28 -0.51 4.01 4.03 1um4L1 SER 54 H 0.03 0.33 -0.39 -0.55 8.46 7.89 1um4L1 SER 54 HA 0.05 0.10 0.81 -0.75 4.49 4.70 1um4L1 SER 54 HB2 -0.00 0.01 0.25 -0.04 3.95 4.16 1um4L1 SER 54 HB3 0.03 -0.02 -0.16 -0.04 3.93 3.74 1um4L1 THR 55 H -0.13 0.39 0.11 -0.55 8.28 8.10 1um4L1 THR 55 HA -0.16 0.10 0.75 -0.75 4.39 4.33 1um4L1 THR 55 HB -1.07 0.01 0.13 -0.04 4.32 3.35 1um4L1 THR 55 HG23 -0.39 0.01 -0.11 -0.04 1.22 0.69 1um4L1 LEU 56 H -0.09 0.16 0.21 -0.55 8.37 8.10 1um4L1 LEU 56 HA -0.04 0.17 0.68 -0.75 4.35 4.42 1um4L1 LEU 56 HB2 -0.00 0.02 0.08 -0.04 1.64 1.70 1um4L1 LEU 56 HB3 -0.01 -0.09 0.12 -0.04 1.64 1.62 1um4L1 LEU 56 HG 0.02 0.24 -0.18 -0.04 1.64 1.68 1um4L1 LEU 56 HD13 0.03 0.03 -0.05 -0.04 0.93 0.90 1um4L1 LEU 56 HD23 0.04 0.04 -0.10 -0.04 0.89 0.84 1um4L1 ASP 57 H 0.01 0.79 0.27 -0.55 8.40 8.93 1um4L1 ASP 57 HA 0.17 -0.03 0.39 -0.75 4.63 4.41 1um4L1 ASP 57 HB2 0.05 -0.01 -0.20 -0.04 2.71 2.51 1um4L1 ASP 57 HB3 0.00 0.04 0.10 -0.04 2.70 2.80 1um4L1 SER 58 H 0.08 0.10 0.17 -0.55 8.46 8.27 1um4L1 SER 58 HA 0.04 0.15 0.35 -0.75 4.49 4.28 1um4L1 SER 58 HB2 0.03 0.01 0.10 -0.04 3.95 4.05 1um4L1 SER 58 HB3 0.05 0.02 0.14 -0.04 3.93 4.10 1um4L1 GLY 59 H 0.03 0.00 -0.41 -0.55 8.43 7.50 1um4L1 GLY 59 HA2 0.02 0.15 0.64 -0.51 4.01 4.31 1um4L1 GLY 59 HA3 0.01 -0.05 0.26 -0.51 4.01 3.73 1um4L1 VAL 60 H 0.01 0.52 -0.31 -0.55 8.24 7.91 1um4L1 VAL 60 HA -0.01 0.14 0.85 -0.75 4.13 4.36 1um4L1 VAL 60 HB -0.02 0.12 0.12 -0.04 2.12 2.30 1um4L1 VAL 60 HG13 -0.21 0.02 -0.05 -0.04 0.97 0.69 1um4L1 VAL 60 HG23 -0.09 -0.07 0.03 -0.04 0.95 0.77 1um4L1 PRO 61 HA 0.08 0.06 0.44 -0.51 4.44 4.51 1um4L1 PRO 61 HB2 0.12 -0.12 0.03 -0.04 2.28 2.27 1um4L1 PRO 61 HB3 0.10 0.06 0.12 -0.04 2.02 2.25 1um4L1 PRO 61 HG2 0.60 -0.01 0.06 -0.04 2.03 2.64 1um4L1 PRO 61 HG3 0.26 0.05 0.05 -0.04 2.03 2.35 1um4L1 PRO 61 HD2 0.06 0.09 0.23 -0.04 3.68 4.02 1um4L1 PRO 61 HD3 0.09 0.18 0.18 -0.04 3.65 4.06 1um4L1 LYS 62 H 0.05 0.11 0.18 -0.55 8.42 8.20 1um4L1 LYS 62 HA 0.05 0.22 0.41 -0.75 4.32 4.25 1um4L1 LYS 62 HB2 0.01 -0.06 0.09 -0.04 1.87 1.86 1um4L1 LYS 62 HB3 0.00 0.03 0.07 -0.04 1.79 1.86 1um4L1 LYS 62 HG2 0.02 -0.03 0.13 -0.04 1.46 1.54 1um4L1 LYS 62 HG3 0.01 -0.02 0.06 -0.04 1.46 1.47 1um4L1 LYS 62 HD2 0.01 -0.01 0.06 -0.04 1.69 1.72 1um4L1 LYS 62 HD3 0.03 0.11 0.04 -0.04 1.68 1.81 1um4L1 LYS 62 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 1um4L1 LYS 62 HE3 0.01 -0.04 0.03 -0.04 2.99 2.94 1um4L1 ARG 63 H 0.01 0.00 -0.34 -0.55 8.46 7.58 1um4L1 ARG 63 HA -0.09 0.04 0.35 -0.75 4.34 3.89 1um4L1 ARG 63 HB2 -0.23 -0.17 0.09 -0.04 1.90 1.55 1um4L1 ARG 63 HB3 -0.10 0.01 0.07 -0.04 1.80 1.73 1um4L1 ARG 63 HG2 -0.06 -0.06 -0.05 -0.04 1.67 1.46 1um4L1 ARG 63 HG3 -0.61 0.08 -0.21 -0.04 1.67 0.89 1um4L1 ARG 63 HD2 -0.29 0.05 -0.05 -0.04 3.22 2.89 1um4L1 ARG 63 HD3 -0.11 0.02 0.01 -0.04 3.22 3.09 1um4L1 PHE 64 H 0.16 0.40 -0.47 -0.55 8.34 7.87 1um4L1 PHE 64 HA -0.11 0.24 0.82 -0.75 4.62 4.82 1um4L1 PHE 64 HB2 -0.03 0.19 0.04 -0.04 3.15 3.31 1um4L1 PHE 64 HB3 -0.07 -0.05 -0.12 -0.04 3.06 2.79 1um4L1 PHE 64 HD2 -0.08 0.05 -0.08 -0.04 7.28 7.14 1um4L1 PHE 64 HE2 -0.06 -0.01 -0.10 -0.04 7.38 7.17 1um4L1 PHE 64 HZ 0.15 0.02 -0.08 -0.04 7.32 7.37 1um4L1 SER 65 H -0.04 0.49 0.38 -0.55 8.46 8.75 1um4L1 SER 65 HA 0.00 0.14 0.70 -0.75 4.49 4.57 1um4L1 SER 65 HB2 -0.03 -0.00 0.07 -0.04 3.95 3.95 1um4L1 SER 65 HB3 -0.03 0.11 -0.18 -0.04 3.93 3.78 1um4L1 GLY 66 H -0.01 0.27 0.22 -0.55 8.43 8.37 1um4L1 GLY 66 HA2 -0.08 0.32 1.18 -0.51 4.01 4.92 1um4L1 GLY 66 HA3 0.07 0.07 0.39 -0.51 4.01 4.03 1um4L1 SER 67 H 0.07 0.55 0.40 -0.55 8.46 8.94 1um4L1 SER 67 HA 0.01 0.16 0.83 -0.75 4.49 4.74 1um4L1 SER 67 HB2 -0.03 -0.01 0.05 -0.04 3.95 3.92 1um4L1 SER 67 HB3 -0.02 0.05 -0.19 -0.04 3.93 3.73 1um4L1 ARG 68 H -0.06 0.23 0.18 -0.55 8.46 8.25 1um4L1 ARG 68 HA -0.34 0.28 1.10 -0.75 4.34 4.62 1um4L1 ARG 68 HB2 -0.25 0.01 -0.09 -0.04 1.90 1.52 1um4L1 ARG 68 HB3 -0.15 -0.02 0.08 -0.04 1.80 1.68 1um4L1 ARG 68 HG2 -0.33 -0.13 -0.31 -0.04 1.67 0.85 1um4L1 ARG 68 HG3 -1.19 0.07 -0.14 -0.04 1.67 0.37 1um4L1 ARG 68 HD2 -0.07 -0.09 -0.06 -0.04 3.22 2.95 1um4L1 ARG 68 HD3 -0.11 -0.01 -0.05 -0.04 3.22 3.01 1um4L1 SER 69 H -0.26 1.04 0.12 -0.55 8.46 8.82 1um4L1 SER 69 HA -0.09 0.13 0.82 -0.75 4.49 4.60 1um4L1 SER 69 HB2 -0.06 0.03 -0.11 -0.04 3.95 3.78 1um4L1 SER 69 HB3 -0.06 -0.00 0.14 -0.04 3.93 3.97 1um4L1 GLY 70 H -0.12 0.20 -0.06 -0.55 8.43 7.91 1um4L1 GLY 70 HA2 -0.06 0.05 0.33 -0.51 4.01 3.82 1um4L1 GLY 70 HA3 -0.05 0.05 0.51 -0.51 4.01 4.01 1um4L1 SER 71 H -0.01 0.19 0.27 -0.55 8.46 8.36 1um4L1 SER 71 HA 0.12 0.08 0.66 -0.75 4.49 4.60 1um4L1 SER 71 HB2 0.08 0.08 0.17 -0.04 3.95 4.24 1um4L1 SER 71 HB3 0.04 -0.03 0.07 -0.04 3.93 3.97 1um4L1 ASP 72 H -0.06 0.49 -0.16 -0.55 8.40 8.13 1um4L1 ASP 72 HA 0.13 0.19 0.87 -0.75 4.63 5.08 1um4L1 ASP 72 HB2 -0.02 0.06 0.15 -0.04 2.71 2.86 1um4L1 ASP 72 HB3 0.05 0.02 -0.06 -0.04 2.70 2.67 1um4L1 TYR 73 H 0.34 0.68 0.36 -0.55 8.29 9.12 1um4L1 TYR 73 HA 0.14 0.25 1.09 -0.75 4.56 5.29 1um4L1 TYR 73 HB2 0.14 0.03 0.14 -0.04 3.06 3.33 1um4L1 TYR 73 HB3 0.29 0.04 -0.01 -0.04 2.98 3.26 1um4L1 TYR 73 HD2 0.07 0.16 -0.13 -0.04 7.15 7.21 1um4L1 TYR 73 HE2 -0.01 -0.02 -0.08 -0.04 6.85 6.69 1um4L1 SER 74 H 0.22 0.71 0.36 -0.55 8.46 9.20 1um4L1 SER 74 HA 0.22 0.36 1.27 -0.75 4.49 5.59 1um4L1 SER 74 HB2 0.01 -0.07 -0.04 -0.04 3.95 3.80 1um4L1 SER 74 HB3 -0.05 0.03 -0.11 -0.04 3.93 3.75 1um4L1 LEU 75 H -0.49 0.61 0.34 -0.55 8.37 8.28 1um4L1 LEU 75 HA -0.65 0.28 1.00 -0.75 4.35 4.22 1um4L1 LEU 75 HB2 -3.18 -0.04 -0.05 -0.04 1.64 -1.66 1um4L1 LEU 75 HB3 -1.34 -0.07 0.13 -0.04 1.64 0.32 1um4L1 LEU 75 HG -0.40 0.03 -0.31 -0.04 1.64 0.93 1um4L1 LEU 75 HD13 -0.32 0.04 -0.09 -0.04 0.93 0.52 1um4L1 LEU 75 HD23 -0.28 -0.02 -0.14 -0.04 0.89 0.41 1um4L1 THR 76 H -0.22 0.79 0.34 -0.55 8.28 8.63 1um4L1 THR 76 HA -0.22 0.31 1.28 -0.75 4.39 5.01 1um4L1 THR 76 HB -0.12 -0.02 -0.00 -0.04 4.32 4.14 1um4L1 THR 76 HG23 -0.12 0.00 -0.31 -0.04 1.22 0.75 1um4L1 ILE 77 H -0.23 0.75 0.28 -0.55 8.25 8.50 1um4L1 ILE 77 HA -0.47 0.30 0.80 -0.75 4.18 4.05 1um4L1 ILE 77 HB -0.29 -0.04 0.11 -0.04 1.89 1.64 1um4L1 ILE 77 HG12 -1.01 0.03 -0.18 -0.04 1.49 0.28 1um4L1 ILE 77 HG13 -0.39 -0.01 -0.26 -0.04 1.21 0.51 1um4L1 ILE 77 HG23 -0.46 -0.06 -0.29 -0.04 0.93 0.08 1um4L1 ILE 77 HD13 -0.33 -0.01 -0.11 -0.04 0.88 0.39 1um4L1 SER 78 H -0.20 0.74 0.19 -0.55 8.46 8.64 1um4L1 SER 78 HA -0.11 -0.00 0.33 -0.75 4.49 3.95 1um4L1 SER 78 HB2 -0.08 -0.03 0.02 -0.04 3.95 3.82 1um4L1 SER 78 HB3 -0.10 0.08 0.09 -0.04 3.93 3.97 1um4L1 SER 79 H -0.17 0.09 -0.34 -0.55 8.46 7.50 1um4L1 SER 79 HA -0.09 0.26 0.21 -0.75 4.49 4.13 1um4L1 SER 79 HB2 -0.07 0.05 -0.25 -0.04 3.95 3.64 1um4L1 SER 79 HB3 -0.08 -0.11 -0.00 -0.04 3.93 3.70 1um4L1 LEU 80 H -0.09 0.62 -0.10 -0.55 8.37 8.26 1um4L1 LEU 80 HA -0.13 0.00 0.38 -0.75 4.35 3.86 1um4L1 LEU 80 HB2 -0.08 0.19 0.04 -0.04 1.64 1.75 1um4L1 LEU 80 HB3 -0.05 -0.13 0.13 -0.04 1.64 1.55 1um4L1 LEU 80 HG -0.01 -0.02 -0.36 -0.04 1.64 1.21 1um4L1 LEU 80 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.72 1um4L1 LEU 80 HD23 -0.01 0.04 -0.25 -0.04 0.89 0.62 1um4L1 GLU 81 H -0.05 0.18 0.20 -0.55 8.60 8.38 1um4L1 GLU 81 HA -0.02 0.18 0.90 -0.75 4.29 4.60 1um4L1 GLU 81 HB2 0.01 -0.03 0.05 -0.04 2.09 2.09 1um4L1 GLU 81 HB3 0.00 -0.03 0.12 -0.04 1.99 2.04 1um4L1 GLU 81 HG2 -0.04 0.08 -0.20 -0.04 2.34 2.14 1um4L1 GLU 81 HG3 -0.06 0.09 -0.00 -0.04 2.34 2.33 1um4L1 SER 82 H -0.01 0.19 0.14 -0.55 8.46 8.24 1um4L1 SER 82 HA 0.01 0.07 0.33 -0.75 4.49 4.15 1um4L1 SER 82 HB2 -0.04 -0.03 -0.23 -0.04 3.95 3.62 1um4L1 SER 82 HB3 -0.04 -0.00 -0.00 -0.04 3.93 3.85 1um4L1 GLU 83 H 0.04 0.01 -0.17 -0.55 8.60 7.93 1um4L1 GLU 83 HA 0.09 0.12 0.57 -0.75 4.29 4.31 1um4L1 GLU 83 HB2 0.08 -0.00 0.15 -0.04 2.09 2.28 1um4L1 GLU 83 HB3 0.05 0.04 0.12 -0.04 1.99 2.16 1um4L1 GLU 83 HG2 0.09 -0.00 -0.17 -0.04 2.34 2.21 1um4L1 GLU 83 HG3 0.08 0.02 -0.05 -0.04 2.34 2.35 1um4L1 ASP 84 H 0.11 0.44 -0.62 -0.55 8.40 7.78 1um4L1 ASP 84 HA 0.29 0.10 0.53 -0.75 4.63 4.80 1um4L1 ASP 84 HB2 0.08 0.15 0.03 -0.04 2.71 2.93 1um4L1 ASP 84 HB3 0.18 -0.02 0.05 -0.04 2.70 2.87 1um4L1 PHE 85 H 0.25 0.31 -0.32 -0.55 8.34 8.03 1um4L1 PHE 85 HA 0.10 0.18 0.49 -0.75 4.62 4.64 1um4L1 PHE 85 HB2 0.01 -0.02 0.12 -0.04 3.15 3.22 1um4L1 PHE 85 HB3 0.01 -0.02 0.11 -0.04 3.06 3.13 1um4L1 PHE 85 HD2 0.02 -0.04 0.06 -0.04 7.28 7.28 1um4L1 PHE 85 HE2 0.04 -0.08 -0.01 -0.04 7.38 7.29 1um4L1 PHE 85 HZ 0.06 -0.05 0.02 -0.04 7.32 7.31 1um4L1 ALA 86 H -0.35 0.38 0.42 -0.55 8.40 8.31 1um4L1 ALA 86 HA -0.40 -0.02 0.42 -0.75 4.34 3.60 1um4L1 ALA 86 HB3 -0.30 0.08 -0.16 -0.04 1.41 0.99 1um4L1 ASP 87 H -0.25 0.66 0.34 -0.55 8.40 8.61 1um4L1 ASP 87 HA -0.14 0.26 1.05 -0.75 4.63 5.05 1um4L1 ASP 87 HB2 0.00 0.02 0.17 -0.04 2.71 2.86 1um4L1 ASP 87 HB3 -0.18 0.01 -0.02 -0.04 2.70 2.47 1um4L1 TYR 88 H 0.05 0.65 0.40 -0.55 8.29 8.83 1um4L1 TYR 88 HA 0.13 0.30 1.18 -0.75 4.56 5.42 1um4L1 TYR 88 HB2 0.07 -0.02 0.09 -0.04 3.06 3.15 1um4L1 TYR 88 HB3 0.23 -0.02 -0.01 -0.04 2.98 3.15 1um4L1 TYR 88 HD2 0.03 0.05 -0.12 -0.04 7.15 7.07 1um4L1 TYR 88 HE2 0.02 0.07 -0.09 -0.04 6.85 6.81 1um4L1 TYR 89 H 0.47 0.60 0.33 -0.55 8.29 9.13 1um4L1 TYR 89 HA 0.23 0.06 0.94 -0.75 4.56 5.04 1um4L1 TYR 89 HB2 0.21 -0.04 -0.01 -0.04 3.06 3.18 1um4L1 TYR 89 HB3 0.24 0.10 0.00 -0.04 2.98 3.28 1um4L1 TYR 89 HD2 0.06 0.12 -0.22 -0.04 7.15 7.07 1um4L1 TYR 89 HE2 -0.02 0.07 -0.18 -0.04 6.85 6.67 1um4L1 CYS 90 H 0.04 0.04 0.21 -0.55 8.50 8.24 1um4L1 CYS 90 HA -0.62 0.36 1.09 -0.75 4.58 4.66 1um4L1 CYS 90 HB2 -1.08 0.01 0.02 -0.04 2.97 1.88 1um4L1 CYS 90 HB3 -2.26 0.02 -0.05 -0.04 2.97 0.64 1um4L1 LEU 91 H -0.26 0.51 0.32 -0.55 8.37 8.39 1um4L1 LEU 91 HA -0.32 0.23 0.95 -0.75 4.35 4.46 1um4L1 LEU 91 HB2 -0.32 0.04 -0.26 -0.04 1.64 1.06 1um4L1 LEU 91 HB3 -0.03 -0.06 -0.02 -0.04 1.64 1.49 1um4L1 LEU 91 HG -0.39 -0.01 -0.35 -0.04 1.64 0.84 1um4L1 LEU 91 HD13 -1.33 0.05 -0.16 -0.04 0.93 -0.56 1um4L1 LEU 91 HD23 -0.62 -0.02 -0.14 -0.04 0.89 0.07 1um4L1 GLN 92 H -0.25 0.59 0.31 -0.55 8.47 8.58 1um4L1 GLN 92 HA -0.19 0.17 0.84 -0.75 4.36 4.43 1um4L1 GLN 92 HB2 -0.20 -0.04 0.06 -0.04 2.15 1.92 1um4L1 GLN 92 HB3 -0.17 0.10 0.22 -0.04 2.02 2.13 1um4L1 GLN 92 HG2 -0.19 -0.04 0.11 -0.04 2.40 2.24 1um4L1 GLN 92 HG3 -0.14 0.01 -0.02 -0.04 2.39 2.20 1um4L1 GLN 92 HE21 -0.15 0.39 0.12 -0.04 6.97 7.28 1um4L1 GLN 92 HE22 -0.14 0.00 0.13 -0.04 7.69 7.64 1um4L1 TYR 93 H -0.28 0.60 0.29 -0.55 8.29 8.36 1um4L1 TYR 93 HA -0.33 0.22 0.76 -0.75 4.56 4.45 1um4L1 TYR 93 HB2 -0.28 -0.01 0.14 -0.04 3.06 2.87 1um4L1 TYR 93 HB3 -0.28 0.03 -0.15 -0.04 2.98 2.54 1um4L1 TYR 93 HD2 -0.13 0.08 -0.06 -0.04 7.15 7.00 1um4L1 TYR 93 HE2 0.19 -0.02 -0.26 -0.04 6.85 6.72 1um4L1 ALA 94 H -0.22 0.06 0.09 -0.55 8.40 7.78 1um4L1 ALA 94 HA -0.47 0.13 0.66 -0.75 4.34 3.90 1um4L1 ALA 94 HB3 -0.05 0.02 0.13 -0.04 1.41 1.47 1um4L1 SER 95 H -0.21 0.11 -0.01 -0.55 8.46 7.80 1um4L1 SER 95 HA -0.16 0.15 0.56 -0.75 4.49 4.28 1um4L1 SER 95 HB2 -0.03 0.01 0.09 -0.04 3.95 3.98 1um4L1 SER 95 HB3 -0.07 0.03 -0.25 -0.04 3.93 3.60 1um4L1 TYR 96 H 0.07 0.16 0.09 -0.55 8.29 8.07 1um4L1 TYR 96 HA -0.05 0.06 0.55 -0.75 4.56 4.37 1um4L1 TYR 96 HB2 -0.04 0.01 0.06 -0.04 3.06 3.05 1um4L1 TYR 96 HB3 -0.03 0.01 0.00 -0.04 2.98 2.92 1um4L1 TYR 96 HD2 -0.05 -0.06 -0.00 -0.04 7.15 7.00 1um4L1 TYR 96 HE2 -0.06 0.01 -0.04 -0.04 6.85 6.71 1um4L1 PRO 97 HA 0.23 -0.02 0.39 -0.51 4.44 4.53 1um4L1 PRO 97 HB2 0.05 0.17 0.02 -0.04 2.28 2.47 1um4L1 PRO 97 HB3 0.06 -0.01 0.10 -0.04 2.02 2.14 1um4L1 PRO 97 HG2 0.01 0.02 -0.01 -0.04 2.03 2.01 1um4L1 PRO 97 HG3 0.03 0.02 0.05 -0.04 2.03 2.08 1um4L1 PRO 97 HD2 0.02 0.09 0.27 -0.04 3.68 4.03 1um4L1 PRO 97 HD3 0.04 0.07 0.18 -0.04 3.65 3.89 1um4L1 ARG 98 H 0.08 0.05 0.17 -0.55 8.46 8.21 1um4L1 ARG 98 HA -0.22 0.24 0.69 -0.75 4.34 4.30 1um4L1 ARG 98 HB2 -0.08 -0.07 0.14 -0.04 1.90 1.84 1um4L1 ARG 98 HB3 -0.32 0.06 0.05 -0.04 1.80 1.55 1um4L1 ARG 98 HG2 -0.11 -0.10 0.07 -0.04 1.67 1.49 1um4L1 ARG 98 HG3 -0.13 -0.02 0.03 -0.04 1.67 1.50 1um4L1 ARG 98 HD2 -0.26 0.12 0.15 -0.04 3.22 3.19 1um4L1 ARG 98 HD3 -0.44 0.16 0.03 -0.04 3.22 2.93 1um4L1 THR 99 H -0.21 0.28 0.33 -0.55 8.28 8.13 1um4L1 THR 99 HA 0.01 0.16 0.97 -0.75 4.39 4.77 1um4L1 THR 99 HB -0.00 0.00 0.09 -0.04 4.32 4.37 1um4L1 THR 99 HG23 -0.00 0.03 -0.19 -0.04 1.22 1.02 1um4L1 PHE 100 H 0.28 0.17 0.20 -0.55 8.34 8.43 1um4L1 PHE 100 HA -0.04 0.19 1.09 -0.75 4.62 5.11 1um4L1 PHE 100 HB2 -0.01 -0.01 0.07 -0.04 3.15 3.15 1um4L1 PHE 100 HB3 0.05 0.10 0.16 -0.04 3.06 3.32 1um4L1 PHE 100 HD2 -0.04 0.01 -0.07 -0.04 7.28 7.14 1um4L1 PHE 100 HE2 -0.08 -0.01 -0.12 -0.04 7.38 7.13 1um4L1 PHE 100 HZ -0.12 -0.02 -0.10 -0.04 7.32 7.05 1um4L1 GLY 101 H 0.17 0.42 0.31 -0.55 8.43 8.79 1um4L1 GLY 101 HA2 0.08 0.38 0.70 -0.51 4.01 4.66 1um4L1 GLY 101 HA3 0.08 -0.10 0.35 -0.51 4.01 3.83 1um4L1 GLY 102 H 0.10 0.08 0.29 -0.55 8.43 8.35 1um4L1 GLY 102 HA2 0.15 0.08 0.44 -0.51 4.01 4.18 1um4L1 GLY 102 HA3 0.09 0.02 0.43 -0.51 4.01 4.04 1um4L1 GLY 103 H 0.10 -0.19 -0.44 -0.55 8.43 7.36 1um4L1 GLY 103 HA2 -0.32 0.16 0.49 -0.51 4.01 3.82 1um4L1 GLY 103 HA3 -0.72 0.12 0.56 -0.51 4.01 3.45 1um4L1 THR 104 H -0.19 0.48 0.34 -0.55 8.28 8.36 1um4L1 THR 104 HA -0.01 0.36 0.95 -0.75 4.39 4.94 1um4L1 THR 104 HB 0.11 -0.13 0.05 -0.04 4.32 4.31 1um4L1 THR 104 HG23 0.03 -0.02 -0.44 -0.04 1.22 0.74 1um4L1 LYS 105 H -0.01 0.69 0.31 -0.55 8.42 8.85 1um4L1 LYS 105 HA -0.08 0.12 0.78 -0.75 4.32 4.39 1um4L1 LYS 105 HB2 0.02 -0.11 0.27 -0.04 1.87 2.01 1um4L1 LYS 105 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.75 1um4L1 LYS 105 HG2 -0.03 0.07 0.03 -0.04 1.46 1.50 1um4L1 LYS 105 HG3 0.02 -0.04 0.05 -0.04 1.46 1.45 1um4L1 LYS 105 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1um4L1 LYS 105 HD3 -0.05 0.01 -0.03 -0.04 1.68 1.57 1um4L1 LYS 105 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 1um4L1 LYS 105 HE3 0.01 0.05 -0.03 -0.04 2.99 2.98 1um4L1 VAL 106 H -0.04 0.75 0.37 -0.55 8.24 8.76 1um4L1 VAL 106 HA 0.04 0.19 0.94 -0.75 4.13 4.55 1um4L1 VAL 106 HB 0.17 0.03 0.28 -0.04 2.12 2.57 1um4L1 VAL 106 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.78 1um4L1 VAL 106 HG23 0.01 0.00 -0.11 -0.04 0.95 0.81 1um4L1 GLU 107 H 0.11 0.49 0.21 -0.55 8.60 8.87 1um4L1 GLU 107 HA 0.51 0.12 0.82 -0.75 4.29 4.99 1um4L1 GLU 107 HB2 0.17 -0.07 -0.02 -0.04 2.09 2.12 1um4L1 GLU 107 HB3 0.27 0.02 0.00 -0.04 1.99 2.24 1um4L1 GLU 107 HG2 0.37 0.02 -0.13 -0.04 2.34 2.55 1um4L1 GLU 107 HG3 0.15 0.03 -0.25 -0.04 2.34 2.24 1um4L1 ILE 108 H 0.21 0.15 0.16 -0.55 8.25 8.23 1um4L1 ILE 108 HA 0.07 0.30 0.95 -0.75 4.18 4.75 1um4L1 ILE 108 HB -0.05 -0.02 0.10 -0.04 1.89 1.88 1um4L1 ILE 108 HG12 0.25 -0.05 -0.11 -0.04 1.49 1.54 1um4L1 ILE 108 HG13 0.07 0.04 -0.01 -0.04 1.21 1.27 1um4L1 ILE 108 HG23 -0.06 0.01 -0.25 -0.04 0.93 0.58 1um4L1 ILE 108 HD13 0.07 0.02 -0.29 -0.04 0.88 0.64 1um4L1 LYS 109 H 0.02 0.67 0.12 -0.55 8.42 8.68 1um4L1 LYS 109 HA 0.11 0.09 0.64 -0.75 4.32 4.40 1um4L1 LYS 109 HB2 0.01 -0.08 -0.19 -0.04 1.87 1.57 1um4L1 LYS 109 HB3 0.05 0.04 -0.06 -0.04 1.79 1.78 1um4L1 LYS 109 HG2 0.13 0.02 -0.16 -0.04 1.46 1.40 1um4L1 LYS 109 HG3 0.07 -0.05 -0.36 -0.04 1.46 1.08 1um4L1 LYS 109 HD2 0.03 -0.10 -0.20 -0.04 1.69 1.39 1um4L1 LYS 109 HD3 0.06 0.02 -0.11 -0.04 1.68 1.61 1um4L1 LYS 109 HE2 0.06 -0.03 -0.13 -0.04 2.99 2.86 1um4L1 LYS 109 HE3 0.05 0.17 -0.48 -0.04 2.99 2.69 1um4L1 ARG 110 H -0.50 0.27 0.17 -0.55 8.46 7.84 1um4L1 ARG 110 HA -0.17 0.06 0.59 -0.75 4.34 4.07 1um4L1 ARG 110 HB2 -0.26 -0.08 0.11 -0.04 1.90 1.63 1um4L1 ARG 110 HB3 -0.30 0.02 -0.18 -0.04 1.80 1.30 1um4L1 ARG 110 HG2 -0.96 0.06 -0.15 -0.04 1.67 0.58 1um4L1 ARG 110 HG3 -1.56 0.00 -0.21 -0.04 1.67 -0.13 1um4L1 ARG 110 HD2 -0.26 0.08 -0.09 -0.04 3.22 2.92 1um4L1 ARG 110 HD3 -0.29 -0.01 -0.27 -0.04 3.22 2.61 1um4L1 THR 111 H -0.11 0.10 0.10 -0.55 8.28 7.82 1um4L1 THR 111 HA 0.03 0.03 0.45 -0.75 4.39 4.15 1um4L1 THR 111 HB 0.03 0.03 0.12 -0.04 4.32 4.46 1um4L1 THR 111 HG23 -0.01 -0.01 0.05 -0.04 1.22 1.20 1um4L1 VAL 112 H 0.11 0.03 0.15 -0.55 8.24 7.98 1um4L1 VAL 112 HA 0.33 0.18 0.37 -0.75 4.13 4.25 1um4L1 VAL 112 HB 0.10 -0.05 0.10 -0.04 2.12 2.23 1um4L1 VAL 112 HG13 0.18 0.04 -0.14 -0.04 0.97 1.01 1um4L1 VAL 112 HG23 0.12 -0.01 0.05 -0.04 0.95 1.06 1um4L1 ALA 113 H 0.31 0.75 0.36 -0.55 8.40 9.28 1um4L1 ALA 113 HA 0.09 0.07 0.77 -0.75 4.34 4.52 1um4L1 ALA 113 HB3 0.11 0.01 -0.01 -0.04 1.41 1.48 1um4L1 ALA 114 H 0.05 0.14 0.13 -0.55 8.40 8.17 1um4L1 ALA 114 HA -0.11 -0.03 0.49 -0.75 4.34 3.94 1um4L1 ALA 114 HB3 -0.00 0.05 -0.02 -0.04 1.41 1.40 1um4L1 PRO 115 HA 0.04 0.37 0.37 -0.51 4.44 4.71 1um4L1 PRO 115 HB2 -0.15 -0.01 -0.13 -0.04 2.28 1.95 1um4L1 PRO 115 HB3 -0.24 -0.00 -0.14 -0.04 2.02 1.60 1um4L1 PRO 115 HG2 -0.23 0.01 -0.11 -0.04 2.03 1.67 1um4L1 PRO 115 HG3 -0.43 0.01 -0.10 -0.04 2.03 1.47 1um4L1 PRO 115 HD2 -0.22 0.03 0.10 -0.04 3.68 3.55 1um4L1 PRO 115 HD3 -0.85 0.12 0.12 -0.04 3.65 3.00 1um4L1 SER 116 H -0.04 0.44 0.30 -0.55 8.46 8.62 1um4L1 SER 116 HA -0.23 0.11 0.71 -0.75 4.49 4.33 1um4L1 SER 116 HB2 -0.04 -0.05 0.17 -0.04 3.95 3.98 1um4L1 SER 116 HB3 -0.54 0.00 0.00 -0.04 3.93 3.35 1um4L1 VAL 117 H -0.45 0.19 0.13 -0.55 8.24 7.56 1um4L1 VAL 117 HA -0.34 0.44 1.19 -0.75 4.13 4.67 1um4L1 VAL 117 HB -0.23 -0.04 0.05 -0.04 2.12 1.87 1um4L1 VAL 117 HG13 -0.17 0.00 -0.16 -0.04 0.97 0.60 1um4L1 VAL 117 HG23 -0.20 0.02 -0.20 -0.04 0.95 0.52 1um4L1 PHE 118 H -0.09 0.65 0.38 -0.55 8.34 8.73 1um4L1 PHE 118 HA -0.14 0.18 0.95 -0.75 4.62 4.86 1um4L1 PHE 118 HB2 -0.05 -0.07 0.03 -0.04 3.15 3.01 1um4L1 PHE 118 HB3 -0.36 0.05 0.03 -0.04 3.06 2.73 1um4L1 PHE 118 HD2 0.00 0.01 -0.07 -0.04 7.28 7.18 1um4L1 PHE 118 HE2 0.02 -0.01 -0.08 -0.04 7.38 7.27 1um4L1 PHE 118 HZ 0.02 0.00 -0.07 -0.04 7.32 7.23 1um4L1 ILE 119 H -0.13 0.25 0.20 -0.55 8.25 8.03 1um4L1 ILE 119 HA 0.07 0.30 1.17 -0.75 4.18 4.98 1um4L1 ILE 119 HB 0.06 -0.03 -0.18 -0.04 1.89 1.70 1um4L1 ILE 119 HG12 0.51 -0.00 -0.29 -0.04 1.49 1.66 1um4L1 ILE 119 HG13 0.44 0.09 -0.06 -0.04 1.21 1.63 1um4L1 ILE 119 HG23 0.15 -0.01 -0.17 -0.04 0.93 0.86 1um4L1 ILE 119 HD13 0.43 -0.03 -0.21 -0.04 0.88 1.03 1um4L1 PHE 120 H 0.29 0.70 0.31 -0.55 8.34 9.09 1um4L1 PHE 120 HA -0.06 0.23 1.01 -0.75 4.62 5.05 1um4L1 PHE 120 HB2 0.04 -0.13 0.18 -0.04 3.15 3.20 1um4L1 PHE 120 HB3 -0.04 0.09 0.04 -0.04 3.06 3.11 1um4L1 PHE 120 HD2 0.04 0.05 -0.09 -0.04 7.28 7.24 1um4L1 PHE 120 HE2 0.02 -0.03 -0.11 -0.04 7.38 7.22 1um4L1 PHE 120 HZ -0.09 -0.02 -0.10 -0.04 7.32 7.07 1um4L1 PRO 121 HA -0.30 0.05 0.56 -0.51 4.44 4.24 1um4L1 PRO 121 HB2 -0.29 0.06 0.01 -0.04 2.28 2.02 1um4L1 PRO 121 HB3 -0.64 0.07 0.15 -0.04 2.02 1.56 1um4L1 PRO 121 HG2 -0.58 -0.03 0.18 -0.04 2.03 1.56 1um4L1 PRO 121 HG3 -2.27 -0.02 0.00 -0.04 2.03 -0.31 1um4L1 PRO 121 HD2 -0.17 0.07 0.21 -0.04 3.68 3.74 1um4L1 PRO 121 HD3 -0.31 0.22 0.15 -0.04 3.65 3.67 1um4L1 PRO 122 HA -0.15 0.11 0.58 -0.51 4.44 4.47 1um4L1 PRO 122 HB2 -0.41 0.04 -0.01 -0.04 2.28 1.85 1um4L1 PRO 122 HB3 -0.30 -0.19 0.19 -0.04 2.02 1.68 1um4L1 PRO 122 HG2 -1.35 0.00 -0.06 -0.04 2.03 0.58 1um4L1 PRO 122 HG3 -0.42 0.11 -0.35 -0.04 2.03 1.32 1um4L1 PRO 122 HD2 -0.44 0.12 0.16 -0.04 3.68 3.48 1um4L1 PRO 122 HD3 -0.18 0.08 0.19 -0.04 3.65 3.69 1um4L1 SER 123 H -0.09 0.05 0.22 -0.55 8.46 8.10 1um4L1 SER 123 HA -0.05 0.20 0.54 -0.75 4.49 4.43 1um4L1 SER 123 HB2 -0.04 -0.04 0.15 -0.04 3.95 3.98 1um4L1 SER 123 HB3 -0.05 0.15 0.15 -0.04 3.93 4.14 1um4L1 ASP 124 H -0.02 0.21 0.18 -0.55 8.40 8.22 1um4L1 ASP 124 HA -0.00 0.15 0.43 -0.75 4.63 4.45 1um4L1 ASP 124 HB2 -0.00 -0.03 0.11 -0.04 2.71 2.75 1um4L1 ASP 124 HB3 0.01 0.04 0.04 -0.04 2.70 2.74 1um4L1 GLU 125 H -0.02 0.05 -0.15 -0.55 8.60 7.93 1um4L1 GLU 125 HA -0.01 0.11 0.35 -0.75 4.29 3.99 1um4L1 GLU 125 HB2 -0.02 0.02 0.08 -0.04 2.09 2.14 1um4L1 GLU 125 HB3 -0.03 -0.07 0.06 -0.04 1.99 1.91 1um4L1 GLU 125 HG2 -0.02 0.03 -0.29 -0.04 2.34 2.02 1um4L1 GLU 125 HG3 -0.02 0.03 0.00 -0.04 2.34 2.31 1um4L1 GLN 126 H -0.04 0.04 -0.26 -0.55 8.47 7.66 1um4L1 GLN 126 HA -0.04 0.08 0.44 -0.75 4.36 4.09 1um4L1 GLN 126 HB2 -0.06 -0.04 0.11 -0.04 2.15 2.13 1um4L1 GLN 126 HB3 -0.08 0.03 0.17 -0.04 2.02 2.10 1um4L1 GLN 126 HG2 -0.07 0.48 -0.13 -0.04 2.40 2.64 1um4L1 GLN 126 HG3 -0.05 -0.06 0.04 -0.04 2.39 2.28 1um4L1 GLN 126 HE21 -0.07 0.00 -0.15 -0.04 6.97 6.70 1um4L1 GLN 126 HE22 -0.06 0.01 -0.16 -0.04 7.69 7.45 1um4L1 LEU 127 H -0.05 0.40 -0.21 -0.55 8.37 7.97 1um4L1 LEU 127 HA -0.03 0.05 0.34 -0.75 4.35 3.95 1um4L1 LEU 127 HB2 0.00 0.11 0.15 -0.04 1.64 1.87 1um4L1 LEU 127 HB3 0.03 -0.04 -0.02 -0.04 1.64 1.57 1um4L1 LEU 127 HG -0.08 0.21 -0.07 -0.04 1.64 1.66 1um4L1 LEU 127 HD13 0.11 -0.01 -0.08 -0.04 0.93 0.92 1um4L1 LEU 127 HD23 -0.14 0.00 -0.08 -0.04 0.89 0.63 1um4L1 LYS 128 H -0.01 0.47 -0.25 -0.55 8.42 8.08 1um4L1 LYS 128 HA 0.01 -0.00 0.35 -0.75 4.32 3.92 1um4L1 LYS 128 HB2 -0.00 -0.02 0.11 -0.04 1.87 1.92 1um4L1 LYS 128 HB3 -0.01 0.16 0.07 -0.04 1.79 1.97 1um4L1 LYS 128 HG2 -0.00 0.01 0.02 -0.04 1.46 1.45 1um4L1 LYS 128 HG3 0.00 -0.04 0.08 -0.04 1.46 1.47 1um4L1 LYS 128 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.62 1um4L1 LYS 128 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 1um4L1 LYS 128 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1um4L1 LYS 128 HE3 -0.00 -0.03 -0.00 -0.04 2.99 2.92 1um4L1 SER 129 H -0.01 0.44 -0.69 -0.55 8.46 7.65 1um4L1 SER 129 HA -0.01 0.06 0.58 -0.75 4.49 4.37 1um4L1 SER 129 HB2 -0.02 0.13 0.21 -0.04 3.95 4.22 1um4L1 SER 129 HB3 -0.02 -0.09 0.09 -0.04 3.93 3.87 1um4L1 GLY 130 H -0.01 0.40 0.03 -0.55 8.43 8.31 1um4L1 GLY 130 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 1um4L1 GLY 130 HA3 0.00 0.21 0.96 -0.51 4.01 4.67 1um4L1 THR 131 H -0.02 0.28 0.07 -0.55 8.28 8.06 1um4L1 THR 131 HA -0.02 0.10 1.04 -0.75 4.39 4.76 1um4L1 THR 131 HB -0.03 -0.02 -0.04 -0.04 4.32 4.19 1um4L1 THR 131 HG23 -0.04 0.02 -0.15 -0.04 1.22 1.00 1um4L1 ALA 132 H -0.06 0.91 0.25 -0.55 8.40 8.95 1um4L1 ALA 132 HA -0.19 0.10 0.90 -0.75 4.34 4.39 1um4L1 ALA 132 HB3 -0.33 0.01 -0.11 -0.04 1.41 0.94 1um4L1 SER 133 H -0.17 0.14 0.13 -0.55 8.46 8.01 1um4L1 SER 133 HA -0.13 0.34 1.02 -0.75 4.49 4.96 1um4L1 SER 133 HB2 -0.08 -0.07 0.10 -0.04 3.95 3.86 1um4L1 SER 133 HB3 -0.06 0.03 -0.09 -0.04 3.93 3.76 1um4L1 VAL 134 H -0.21 0.81 0.32 -0.55 8.24 8.61 1um4L1 VAL 134 HA 0.02 0.27 0.91 -0.75 4.13 4.58 1um4L1 VAL 134 HB -0.53 -0.10 0.15 -0.04 2.12 1.60 1um4L1 VAL 134 HG13 0.53 0.00 -0.11 -0.04 0.97 1.35 1um4L1 VAL 134 HG23 -0.18 0.02 -0.12 -0.04 0.95 0.63 1um4L1 VAL 135 H 0.24 0.52 0.22 -0.55 8.24 8.68 1um4L1 VAL 135 HA 0.33 0.28 1.20 -0.75 4.13 5.19 1um4L1 VAL 135 HB 0.28 -0.00 0.08 -0.04 2.12 2.44 1um4L1 VAL 135 HG13 0.24 -0.02 -0.24 -0.04 0.97 0.91 1um4L1 VAL 135 HG23 0.05 -0.00 -0.21 -0.04 0.95 0.75 1um4L1 CYS 136 H 0.51 0.78 0.43 -0.55 8.50 9.67 1um4L1 CYS 136 HA 0.21 0.26 1.12 -0.75 4.58 5.42 1um4L1 CYS 136 HB2 -0.27 -0.02 -0.01 -0.04 2.97 2.63 1um4L1 CYS 136 HB3 0.07 -0.07 0.15 -0.04 2.97 3.09 1um4L1 LEU 137 H 0.18 0.87 0.37 -0.55 8.37 9.25 1um4L1 LEU 137 HA 0.20 0.28 1.19 -0.75 4.35 5.26 1um4L1 LEU 137 HB2 0.39 -0.02 -0.09 -0.04 1.64 1.87 1um4L1 LEU 137 HB3 0.48 -0.02 0.10 -0.04 1.64 2.16 1um4L1 LEU 137 HG 0.38 -0.01 -0.42 -0.04 1.64 1.55 1um4L1 LEU 137 HD13 0.21 0.03 -0.10 -0.04 0.93 1.03 1um4L1 LEU 137 HD23 0.35 -0.01 -0.11 -0.04 0.89 1.08 1um4L1 LEU 138 H 0.14 0.83 0.37 -0.55 8.37 9.16 1um4L1 LEU 138 HA -0.06 0.24 0.83 -0.75 4.35 4.60 1um4L1 LEU 138 HB2 0.03 -0.03 0.19 -0.04 1.64 1.79 1um4L1 LEU 138 HB3 -0.31 0.01 -0.04 -0.04 1.64 1.26 1um4L1 LEU 138 HG -0.22 0.04 -0.12 -0.04 1.64 1.29 1um4L1 LEU 138 HD13 -0.09 -0.02 -0.39 -0.04 0.93 0.40 1um4L1 LEU 138 HD23 -0.37 0.00 -0.16 -0.04 0.89 0.32 1um4L1 ASN 139 H 0.05 0.76 0.28 -0.55 8.53 9.07 1um4L1 ASN 139 HA 0.22 0.09 1.19 -0.75 4.76 5.50 1um4L1 ASN 139 HB2 0.37 0.01 -0.08 -0.04 2.88 3.14 1um4L1 ASN 139 HB3 0.27 0.00 0.06 -0.04 2.79 3.08 1um4L1 ASN 139 HD21 0.12 -0.02 -0.05 -0.04 7.03 7.03 1um4L1 ASN 139 HD22 0.23 0.02 -0.07 -0.04 7.74 7.88 1um4L1 ASN 140 H 0.08 0.09 0.19 -0.55 8.53 8.34 1um4L1 ASN 140 HA -0.05 0.02 0.31 -0.75 4.76 4.29 1um4L1 ASN 140 HB2 0.06 0.13 -0.04 -0.04 2.88 3.00 1um4L1 ASN 140 HB3 0.02 -0.01 0.09 -0.04 2.79 2.85 1um4L1 ASN 140 HD21 0.05 -0.02 -0.06 -0.04 7.03 6.96 1um4L1 ASN 140 HD22 0.06 0.06 -0.08 -0.04 7.74 7.74 1um4L1 PHE 141 H -0.37 0.51 0.13 -0.55 8.34 8.06 1um4L1 PHE 141 HA -0.02 0.33 0.79 -0.75 4.62 4.97 1um4L1 PHE 141 HB2 -0.54 0.09 0.03 -0.04 3.15 2.69 1um4L1 PHE 141 HB3 -0.23 -0.08 -0.30 -0.04 3.06 2.40 1um4L1 PHE 141 HD2 0.05 0.10 -0.40 -0.04 7.28 7.00 1um4L1 PHE 141 HE2 -0.00 0.08 -0.13 -0.04 7.38 7.29 1um4L1 PHE 141 HZ 0.02 -0.02 -0.22 -0.04 7.32 7.06 1um4L1 TYR 142 H 0.34 0.68 0.33 -0.55 8.29 9.08 1um4L1 TYR 142 HA 0.32 -0.04 0.44 -0.75 4.56 4.53 1um4L1 TYR 142 HB2 0.06 0.04 -0.21 -0.04 3.06 2.91 1um4L1 TYR 142 HB3 0.11 0.10 0.01 -0.04 2.98 3.15 1um4L1 TYR 142 HD2 0.08 0.05 -0.20 -0.04 7.15 7.05 1um4L1 TYR 142 HE2 0.10 0.04 0.05 -0.04 6.85 7.00 1um4L1 PRO 143 HA -1.40 0.14 0.34 -0.51 4.44 3.01 1um4L1 PRO 143 HB2 -0.33 -0.11 0.13 -0.04 2.28 1.93 1um4L1 PRO 143 HB3 -0.52 0.09 0.12 -0.04 2.02 1.67 1um4L1 PRO 143 HG2 -0.20 0.04 -0.01 -0.04 2.03 1.82 1um4L1 PRO 143 HG3 -0.14 0.05 0.08 -0.04 2.03 1.98 1um4L1 PRO 143 HD2 -0.06 0.05 0.36 -0.04 3.68 3.99 1um4L1 PRO 143 HD3 0.03 0.11 0.19 -0.04 3.65 3.94 1um4L1 ARG 144 H -0.46 0.12 0.11 -0.55 8.46 7.67 1um4L1 ARG 144 HA -0.40 0.12 0.30 -0.75 4.34 3.60 1um4L1 ARG 144 HB2 -1.74 0.02 0.08 -0.04 1.90 0.22 1um4L1 ARG 144 HB3 -0.43 -0.04 0.07 -0.04 1.80 1.36 1um4L1 ARG 144 HG2 -0.37 0.02 0.01 -0.04 1.67 1.28 1um4L1 ARG 144 HG3 -0.48 0.03 -0.02 -0.04 1.67 1.16 1um4L1 ARG 144 HD2 -0.14 -0.02 -0.12 -0.04 3.22 2.90 1um4L1 ARG 144 HD3 -0.11 0.00 -0.64 -0.04 3.22 2.43 1um4L1 GLU 145 H -0.15 -0.03 -0.18 -0.55 8.60 7.70 1um4L1 GLU 145 HA -0.06 0.02 0.36 -0.75 4.29 3.86 1um4L1 GLU 145 HB2 -0.14 -0.04 0.06 -0.04 2.09 1.93 1um4L1 GLU 145 HB3 -0.10 0.04 -0.04 -0.04 1.99 1.84 1um4L1 GLU 145 HG2 -0.08 0.02 0.01 -0.04 2.34 2.25 1um4L1 GLU 145 HG3 -0.07 0.04 0.01 -0.04 2.34 2.29 1um4L1 ALA 146 H -0.03 0.23 0.26 -0.55 8.40 8.31 1um4L1 ALA 146 HA -0.07 0.16 0.73 -0.75 4.34 4.40 1um4L1 ALA 146 HB3 -0.21 0.02 -0.10 -0.04 1.41 1.09 1um4L1 LYS 147 H -0.08 0.72 0.34 -0.55 8.42 8.84 1um4L1 LYS 147 HA -0.04 0.16 1.00 -0.75 4.32 4.68 1um4L1 LYS 147 HB2 -0.05 -0.00 -0.06 -0.04 1.87 1.73 1um4L1 LYS 147 HB3 -0.06 -0.05 0.13 -0.04 1.79 1.77 1um4L1 LYS 147 HG2 -0.05 -0.01 -0.26 -0.04 1.46 1.10 1um4L1 LYS 147 HG3 -0.03 0.02 -0.01 -0.04 1.46 1.40 1um4L1 LYS 147 HD2 -0.03 0.00 -0.05 -0.04 1.69 1.57 1um4L1 LYS 147 HD3 -0.04 -0.02 -0.07 -0.04 1.68 1.51 1um4L1 LYS 147 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 1um4L1 LYS 147 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 1um4L1 VAL 148 H -0.04 0.23 0.13 -0.55 8.24 8.01 1um4L1 VAL 148 HA -0.15 0.38 1.07 -0.75 4.13 4.68 1um4L1 VAL 148 HB -0.02 -0.04 0.03 -0.04 2.12 2.05 1um4L1 VAL 148 HG13 -0.26 -0.01 -0.24 -0.04 0.97 0.43 1um4L1 VAL 148 HG23 -0.11 -0.00 -0.31 -0.04 0.95 0.49 1um4L1 GLN 149 H -0.18 0.73 0.33 -0.55 8.47 8.80 1um4L1 GLN 149 HA 0.02 0.18 0.99 -0.75 4.36 4.80 1um4L1 GLN 149 HB2 -0.07 -0.02 0.04 -0.04 2.15 2.06 1um4L1 GLN 149 HB3 -0.00 0.03 -0.01 -0.04 2.02 2.00 1um4L1 GLN 149 HG2 0.00 0.06 -0.07 -0.04 2.40 2.36 1um4L1 GLN 149 HG3 -0.04 -0.04 -0.28 -0.04 2.39 1.99 1um4L1 GLN 149 HE21 -0.02 0.00 -0.08 -0.04 6.97 6.83 1um4L1 GLN 149 HE22 -0.04 -0.01 -0.11 -0.04 7.69 7.49 1um4L1 TRP 150 H 0.24 0.21 0.20 -0.55 7.97 8.07 1um4L1 TRP 150 HA 0.01 0.40 1.19 -0.75 4.62 5.47 1um4L1 TRP 150 HB2 0.01 -0.08 0.07 -0.04 3.23 3.19 1um4L1 TRP 150 HB3 0.03 0.03 -0.07 -0.04 3.23 3.18 1um4L1 TRP 150 HD1 0.03 -0.01 -0.21 -0.04 7.22 6.98 1um4L1 TRP 150 HE1 0.05 -0.05 -0.31 -0.04 10.20 9.84 1um4L1 TRP 150 HE3 0.09 0.04 -0.10 -0.04 7.59 7.59 1um4L1 TRP 150 HZ2 0.10 0.19 -0.04 -0.04 7.44 7.65 1um4L1 TRP 150 HZ3 0.21 -0.02 -0.27 -0.04 7.13 7.00 1um4L1 TRP 150 HH2 0.18 -0.01 -0.49 -0.04 7.19 6.82 1um4L1 LYS 151 H 0.19 0.70 0.32 -0.55 8.42 9.08 1um4L1 LYS 151 HA 0.04 0.40 0.71 -0.75 4.32 4.72 1um4L1 LYS 151 HB2 -0.01 -0.02 -0.07 -0.04 1.87 1.73 1um4L1 LYS 151 HB3 -0.02 -0.14 -0.30 -0.04 1.79 1.28 1um4L1 LYS 151 HG2 0.01 0.05 -0.42 -0.04 1.46 1.05 1um4L1 LYS 151 HG3 -0.00 -0.03 -0.48 -0.04 1.46 0.91 1um4L1 LYS 151 HD2 -0.03 -0.03 -0.20 -0.04 1.69 1.39 1um4L1 LYS 151 HD3 -0.02 0.03 -0.24 -0.04 1.68 1.41 1um4L1 LYS 151 HE2 -0.01 0.00 -0.13 -0.04 2.99 2.81 1um4L1 LYS 151 HE3 -0.02 -0.02 -0.16 -0.04 2.99 2.74 1um4L1 VAL 152 H -0.07 0.67 0.14 -0.55 8.24 8.42 1um4L1 VAL 152 HA -0.37 0.35 1.04 -0.75 4.13 4.39 1um4L1 VAL 152 HB -0.28 0.03 0.12 -0.04 2.12 1.95 1um4L1 VAL 152 HG13 -0.66 0.00 -0.12 -0.04 0.97 0.16 1um4L1 VAL 152 HG23 -0.09 -0.01 -0.17 -0.04 0.95 0.64 1um4L1 ASP 153 H -0.25 0.74 0.30 -0.55 8.40 8.64 1um4L1 ASP 153 HA -0.09 -0.03 0.39 -0.75 4.63 4.15 1um4L1 ASP 153 HB2 0.01 0.18 -0.05 -0.04 2.71 2.81 1um4L1 ASP 153 HB3 -0.01 0.06 0.26 -0.04 2.70 2.97 1um4L1 ASN 154 H -0.08 0.08 -0.35 -0.55 8.53 7.64 1um4L1 ASN 154 HA -0.04 -0.02 0.12 -0.75 4.76 4.07 1um4L1 ASN 154 HB2 -0.03 -0.08 -0.36 -0.04 2.88 2.37 1um4L1 ASN 154 HB3 -0.03 0.15 0.07 -0.04 2.79 2.94 1um4L1 ASN 154 HD21 -0.02 -0.01 -0.00 -0.04 7.03 6.96 1um4L1 ASN 154 HD22 -0.02 0.03 -0.00 -0.04 7.74 7.71 1um4L1 ALA 155 H -0.06 0.46 -0.65 -0.55 8.40 7.60 1um4L1 ALA 155 HA -0.02 0.11 0.79 -0.75 4.34 4.47 1um4L1 ALA 155 HB3 -0.04 0.04 0.06 -0.04 1.41 1.43 1um4L1 LEU 156 H -0.01 0.14 0.15 -0.55 8.37 8.11 1um4L1 LEU 156 HA 0.03 0.14 0.53 -0.75 4.35 4.30 1um4L1 LEU 156 HB2 0.00 -0.02 0.15 -0.04 1.64 1.73 1um4L1 LEU 156 HB3 0.01 -0.01 0.05 -0.04 1.64 1.65 1um4L1 LEU 156 HG 0.01 -0.04 -0.01 -0.04 1.64 1.55 1um4L1 LEU 156 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1um4L1 LEU 156 HD23 0.05 0.07 0.09 -0.04 0.89 1.06 1um4L1 GLN 157 H 0.10 0.74 0.42 -0.55 8.47 9.18 1um4L1 GLN 157 HA 0.02 0.14 0.68 -0.75 4.36 4.44 1um4L1 GLN 157 HB2 0.17 -0.08 0.04 -0.04 2.15 2.24 1um4L1 GLN 157 HB3 0.02 -0.07 0.00 -0.04 2.02 1.93 1um4L1 GLN 157 HG2 0.08 0.08 -0.22 -0.04 2.40 2.31 1um4L1 GLN 157 HG3 0.06 -0.04 -0.17 -0.04 2.39 2.19 1um4L1 GLN 157 HE21 -0.11 -0.01 -0.09 -0.04 6.97 6.72 1um4L1 GLN 157 HE22 -0.04 0.32 -0.23 -0.04 7.69 7.70 1um4L1 SER 158 H 0.01 0.27 0.18 -0.55 8.46 8.38 1um4L1 SER 158 HA 0.04 0.08 0.72 -0.75 4.49 4.58 1um4L1 SER 158 HB2 0.02 0.12 -0.19 -0.04 3.95 3.86 1um4L1 SER 158 HB3 0.01 0.01 0.03 -0.04 3.93 3.95 1um4L1 GLY 159 H 0.03 0.19 0.16 -0.55 8.43 8.26 1um4L1 GLY 159 HA2 0.01 0.06 0.42 -0.51 4.01 3.99 1um4L1 GLY 159 HA3 0.01 0.14 0.49 -0.51 4.01 4.14 1um4L1 ASN 160 H -0.01 0.02 -0.43 -0.55 8.53 7.57 1um4L1 ASN 160 HA -0.03 0.28 1.01 -0.75 4.76 5.27 1um4L1 ASN 160 HB2 -0.07 0.18 0.29 -0.04 2.88 3.24 1um4L1 ASN 160 HB3 -0.03 0.03 0.04 -0.04 2.79 2.79 1um4L1 ASN 160 HD21 -0.05 -0.04 -0.03 -0.04 7.03 6.87 1um4L1 ASN 160 HD22 -0.04 0.04 0.01 -0.04 7.74 7.71 1um4L1 SER 161 H 0.00 0.14 -0.12 -0.55 8.46 7.94 1um4L1 SER 161 HA -0.08 0.44 1.07 -0.75 4.49 5.17 1um4L1 SER 161 HB2 0.12 0.03 -0.14 -0.04 3.95 3.93 1um4L1 SER 161 HB3 -0.15 -0.05 -0.22 -0.04 3.93 3.46 1um4L1 GLN 162 H 0.04 0.53 0.35 -0.55 8.47 8.85 1um4L1 GLN 162 HA 0.06 0.16 0.87 -0.75 4.36 4.69 1um4L1 GLN 162 HB2 0.03 -0.04 0.04 -0.04 2.15 2.15 1um4L1 GLN 162 HB3 0.04 0.05 0.06 -0.04 2.02 2.13 1um4L1 GLN 162 HG2 0.02 0.10 -0.07 -0.04 2.40 2.40 1um4L1 GLN 162 HG3 0.01 -0.04 -0.30 -0.04 2.39 2.02 1um4L1 GLN 162 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.88 1um4L1 GLN 162 HE22 0.00 -0.02 -0.08 -0.04 7.69 7.56 1um4L1 GLU 163 H 0.07 0.20 0.22 -0.55 8.60 8.55 1um4L1 GLU 163 HA 0.11 0.31 1.24 -0.75 4.29 5.19 1um4L1 GLU 163 HB2 0.10 0.17 0.18 -0.04 2.09 2.50 1um4L1 GLU 163 HB3 0.12 -0.09 -0.03 -0.04 1.99 1.95 1um4L1 GLU 163 HG2 0.07 -0.07 0.07 -0.04 2.34 2.37 1um4L1 GLU 163 HG3 0.07 0.00 -0.18 -0.04 2.34 2.19 1um4L1 SER 164 H 0.10 0.52 0.42 -0.55 8.46 8.95 1um4L1 SER 164 HA 0.07 0.16 0.86 -0.75 4.49 4.82 1um4L1 SER 164 HB2 0.06 0.03 -0.09 -0.04 3.95 3.90 1um4L1 SER 164 HB3 0.07 -0.06 0.06 -0.04 3.93 3.96 1um4L1 VAL 165 H 0.08 0.26 0.22 -0.55 8.24 8.24 1um4L1 VAL 165 HA 0.13 0.26 1.21 -0.75 4.13 4.97 1um4L1 VAL 165 HB 0.09 -0.03 0.07 -0.04 2.12 2.21 1um4L1 VAL 165 HG13 0.12 0.11 0.02 -0.04 0.97 1.19 1um4L1 VAL 165 HG23 0.11 -0.02 -0.17 -0.04 0.95 0.82 1um4L1 THR 166 H 0.10 0.46 0.35 -0.55 8.28 8.64 1um4L1 THR 166 HA 0.07 0.08 0.62 -0.75 4.39 4.41 1um4L1 THR 166 HB 0.02 0.04 0.16 -0.04 4.32 4.49 1um4L1 THR 166 HG23 0.05 0.00 -0.00 -0.04 1.22 1.23 1um4L1 GLU 167 H 0.06 0.06 0.16 -0.55 8.60 8.33 1um4L1 GLU 167 HA 0.15 0.10 0.59 -0.75 4.29 4.38 1um4L1 GLU 167 HB2 0.17 -0.02 0.07 -0.04 2.09 2.27 1um4L1 GLU 167 HB3 0.45 0.01 0.11 -0.04 1.99 2.52 1um4L1 GLU 167 HG2 0.13 -0.03 0.05 -0.04 2.34 2.45 1um4L1 GLU 167 HG3 0.20 0.02 0.05 -0.04 2.34 2.56 1um4L1 GLN 168 H -0.67 0.06 0.08 -0.55 8.47 7.40 1um4L1 GLN 168 HA -0.84 0.22 0.19 -0.75 4.36 3.17 1um4L1 GLN 168 HB2 -2.27 -0.04 0.09 -0.04 2.15 -0.11 1um4L1 GLN 168 HB3 -0.78 0.04 -0.04 -0.04 2.02 1.20 1um4L1 GLN 168 HG2 -1.39 0.07 -0.06 -0.04 2.40 0.98 1um4L1 GLN 168 HG3 -0.55 -0.09 0.07 -0.04 2.39 1.78 1um4L1 GLN 168 HE21 -0.03 0.37 0.23 -0.04 6.97 7.50 1um4L1 GLN 168 HE22 -0.29 0.52 0.19 -0.04 7.69 8.07 1um4L1 ASP 169 H -0.38 0.57 0.19 -0.55 8.40 8.23 1um4L1 ASP 169 HA -0.13 0.09 0.48 -0.75 4.63 4.32 1um4L1 ASP 169 HB2 -0.14 0.21 0.12 -0.04 2.71 2.85 1um4L1 ASP 169 HB3 -0.15 -0.31 0.14 -0.04 2.70 2.33 1um4L1 SER 170 H -0.04 0.15 0.20 -0.55 8.46 8.23 1um4L1 SER 170 HA 0.02 0.28 0.37 -0.75 4.49 4.41 1um4L1 SER 170 HB2 0.05 0.03 0.12 -0.04 3.95 4.10 1um4L1 SER 170 HB3 0.05 0.08 0.16 -0.04 3.93 4.18 1um4L1 LYS 171 H -0.04 -0.07 -0.26 -0.55 8.42 7.50 1um4L1 LYS 171 HA -0.02 0.23 0.89 -0.75 4.32 4.67 1um4L1 LYS 171 HB2 -0.02 -0.05 0.05 -0.04 1.87 1.80 1um4L1 LYS 171 HB3 -0.02 0.06 -0.01 -0.04 1.79 1.78 1um4L1 LYS 171 HG2 -0.00 0.06 -0.07 -0.04 1.46 1.41 1um4L1 LYS 171 HG3 -0.01 -0.10 -0.11 -0.04 1.46 1.21 1um4L1 LYS 171 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1um4L1 LYS 171 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.65 1um4L1 LYS 171 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1um4L1 LYS 171 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1um4L1 ASP 172 H -0.08 -0.06 -0.03 -0.55 8.40 7.69 1um4L1 ASP 172 HA -0.07 0.32 0.99 -0.75 4.63 5.11 1um4L1 ASP 172 HB2 -0.05 0.09 0.12 -0.04 2.71 2.82 1um4L1 ASP 172 HB3 -0.04 0.02 -0.08 -0.04 2.70 2.56 1um4L1 SER 173 H -0.14 0.27 -0.11 -0.55 8.46 7.93 1um4L1 SER 173 HA -0.30 0.20 0.30 -0.75 4.49 3.94 1um4L1 SER 173 HB2 -0.23 0.16 -0.19 -0.04 3.95 3.65 1um4L1 SER 173 HB3 -0.24 0.00 0.09 -0.04 3.93 3.75 1um4L1 THR 174 H -0.19 -0.14 -0.40 -0.55 8.28 7.01 1um4L1 THR 174 HA -0.10 0.29 0.71 -0.75 4.39 4.53 1um4L1 THR 174 HB -0.10 0.08 -0.13 -0.04 4.32 4.13 1um4L1 THR 174 HG23 -0.03 0.07 -0.25 -0.04 1.22 0.97 1um4L1 TYR 175 H -0.28 0.80 0.30 -0.55 8.29 8.56 1um4L1 TYR 175 HA -0.25 0.21 0.79 -0.75 4.56 4.56 1um4L1 TYR 175 HB2 -1.20 0.03 -0.08 -0.04 3.06 1.78 1um4L1 TYR 175 HB3 -0.33 0.05 0.04 -0.04 2.98 2.71 1um4L1 TYR 175 HD2 -0.17 0.28 -0.05 -0.04 7.15 7.16 1um4L1 TYR 175 HE2 -0.09 -0.04 0.01 -0.04 6.85 6.68 1um4L1 SER 176 H -0.01 0.28 0.27 -0.55 8.46 8.45 1um4L1 SER 176 HA 0.19 0.27 0.93 -0.75 4.49 5.12 1um4L1 SER 176 HB2 0.05 -0.04 0.08 -0.04 3.95 4.00 1um4L1 SER 176 HB3 0.13 0.08 0.07 -0.04 3.93 4.16 1um4L1 LEU 177 H 0.35 0.73 0.42 -0.55 8.37 9.32 1um4L1 LEU 177 HA 0.18 0.28 1.14 -0.75 4.35 5.19 1um4L1 LEU 177 HB2 0.39 0.01 -0.14 -0.04 1.64 1.85 1um4L1 LEU 177 HB3 0.25 -0.05 0.05 -0.04 1.64 1.84 1um4L1 LEU 177 HG 0.13 0.11 -0.01 -0.04 1.64 1.84 1um4L1 LEU 177 HD13 0.10 -0.01 -0.10 -0.04 0.93 0.87 1um4L1 LEU 177 HD23 0.07 -0.03 -0.45 -0.04 0.89 0.44 1um4L1 SER 178 H 0.13 0.61 0.43 -0.55 8.46 9.09 1um4L1 SER 178 HA 0.17 0.33 1.14 -0.75 4.49 5.37 1um4L1 SER 178 HB2 0.14 0.02 0.02 -0.04 3.95 4.09 1um4L1 SER 178 HB3 0.12 -0.03 -0.02 -0.04 3.93 3.96 1um4L1 SER 179 H 0.24 0.74 0.37 -0.55 8.46 9.26 1um4L1 SER 179 HA 0.22 0.21 0.92 -0.75 4.49 5.08 1um4L1 SER 179 HB2 0.17 0.00 -0.09 -0.04 3.95 3.99 1um4L1 SER 179 HB3 0.30 -0.04 0.11 -0.04 3.93 4.26 1um4L1 THR 180 H 0.16 0.77 0.31 -0.55 8.28 8.97 1um4L1 THR 180 HA 0.13 0.32 1.15 -0.75 4.39 5.23 1um4L1 THR 180 HB 0.03 -0.01 0.13 -0.04 4.32 4.42 1um4L1 THR 180 HG23 -0.03 -0.00 -0.24 -0.04 1.22 0.90 1um4L1 LEU 181 H -0.38 0.83 0.36 -0.55 8.37 8.64 1um4L1 LEU 181 HA -0.45 0.23 0.90 -0.75 4.35 4.28 1um4L1 LEU 181 HB2 -2.39 -0.03 -0.00 -0.04 1.64 -0.83 1um4L1 LEU 181 HB3 -1.07 -0.04 0.21 -0.04 1.64 0.69 1um4L1 LEU 181 HG -0.34 0.03 -0.29 -0.04 1.64 1.00 1um4L1 LEU 181 HD13 -0.40 0.05 -0.12 -0.04 0.93 0.42 1um4L1 LEU 181 HD23 -0.34 -0.02 -0.12 -0.04 0.89 0.37 1um4L1 THR 182 H -0.16 0.69 0.34 -0.55 8.28 8.59 1um4L1 THR 182 HA -0.12 0.31 1.22 -0.75 4.39 5.04 1um4L1 THR 182 HB -0.06 0.00 0.11 -0.04 4.32 4.33 1um4L1 THR 182 HG23 -0.05 -0.01 -0.12 -0.04 1.22 0.99 1um4L1 LEU 183 H -0.07 0.75 0.39 -0.55 8.37 8.89 1um4L1 LEU 183 HA -0.01 0.14 0.84 -0.75 4.35 4.58 1um4L1 LEU 183 HB2 0.08 0.02 -0.04 -0.04 1.64 1.66 1um4L1 LEU 183 HB3 0.08 -0.09 0.07 -0.04 1.64 1.66 1um4L1 LEU 183 HG -0.05 -0.01 -0.43 -0.04 1.64 1.10 1um4L1 LEU 183 HD13 0.29 -0.00 -0.17 -0.04 0.93 1.01 1um4L1 LEU 183 HD23 -0.02 0.05 -0.13 -0.04 0.89 0.75 1um4L1 SER 184 H 0.04 0.09 0.19 -0.55 8.46 8.23 1um4L1 SER 184 HA 0.01 0.23 0.71 -0.75 4.49 4.70 1um4L1 SER 184 HB2 0.03 0.07 0.22 -0.04 3.95 4.23 1um4L1 SER 184 HB3 0.02 0.09 0.17 -0.04 3.93 4.18 1um4L1 LYS 185 H 0.03 0.75 0.18 -0.55 8.42 8.83 1um4L1 LYS 185 HA 0.10 0.07 0.24 -0.75 4.32 3.98 1um4L1 LYS 185 HB2 0.03 0.01 -0.11 -0.04 1.87 1.76 1um4L1 LYS 185 HB3 0.04 -0.02 0.10 -0.04 1.79 1.88 1um4L1 LYS 185 HG2 0.08 -0.03 -0.28 -0.04 1.46 1.18 1um4L1 LYS 185 HG3 0.10 -0.03 -0.04 -0.04 1.46 1.44 1um4L1 LYS 185 HD2 0.03 0.48 0.02 -0.04 1.69 2.17 1um4L1 LYS 185 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.59 1um4L1 LYS 185 HE2 0.05 -0.03 -0.09 -0.04 2.99 2.87 1um4L1 LYS 185 HE3 0.06 -0.05 -0.11 -0.04 2.99 2.85 1um4L1 ALA 186 H 0.05 0.13 -0.09 -0.55 8.40 7.95 1um4L1 ALA 186 HA 0.05 0.11 0.32 -0.75 4.34 4.06 1um4L1 ALA 186 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 1um4L1 ASP 187 H 0.09 0.02 -0.28 -0.55 8.40 7.68 1um4L1 ASP 187 HA 0.15 0.07 0.34 -0.75 4.63 4.43 1um4L1 ASP 187 HB2 0.09 -0.05 0.11 -0.04 2.71 2.82 1um4L1 ASP 187 HB3 0.13 0.03 0.08 -0.04 2.70 2.90 1um4L1 TYR 188 H 0.23 0.50 -0.26 -0.55 8.29 8.21 1um4L1 TYR 188 HA 0.25 -0.01 0.33 -0.75 4.56 4.37 1um4L1 TYR 188 HB2 0.01 -0.05 -0.01 -0.04 3.06 2.97 1um4L1 TYR 188 HB3 0.03 0.10 0.09 -0.04 2.98 3.16 1um4L1 TYR 188 HD2 -0.17 -0.02 -0.09 -0.04 7.15 6.82 1um4L1 TYR 188 HE2 -0.40 -0.01 -0.05 -0.04 6.85 6.35 1um4L1 GLU 189 H 0.13 0.57 -0.16 -0.55 8.60 8.59 1um4L1 GLU 189 HA -0.12 0.06 0.45 -0.75 4.29 3.94 1um4L1 GLU 189 HB2 0.04 0.06 0.07 -0.04 2.09 2.22 1um4L1 GLU 189 HB3 0.01 -0.06 0.04 -0.04 1.99 1.94 1um4L1 GLU 189 HG2 0.16 0.18 0.02 -0.04 2.34 2.65 1um4L1 GLU 189 HG3 0.07 -0.08 -0.07 -0.04 2.34 2.22 1um4L1 LYS 190 H 0.02 0.33 -0.28 -0.55 8.42 7.94 1um4L1 LYS 190 HA -0.10 0.07 0.60 -0.75 4.32 4.14 1um4L1 LYS 190 HB2 -0.22 -0.08 0.11 -0.04 1.87 1.65 1um4L1 LYS 190 HB3 -0.07 -0.03 0.05 -0.04 1.79 1.70 1um4L1 LYS 190 HG2 0.06 0.17 0.21 -0.04 1.46 1.86 1um4L1 LYS 190 HG3 -0.52 -0.02 -0.14 -0.04 1.46 0.73 1um4L1 LYS 190 HD2 0.01 -0.05 -0.12 -0.04 1.69 1.49 1um4L1 LYS 190 HD3 0.12 -0.08 -0.02 -0.04 1.68 1.65 1um4L1 LYS 190 HE2 -0.14 0.00 -0.03 -0.04 2.99 2.78 1um4L1 LYS 190 HE3 -0.11 0.01 -0.01 -0.04 2.99 2.84 1um4L1 HIS 191 H 0.04 0.36 -0.35 -0.55 8.41 7.91 1um4L1 HIS 191 HA -0.07 0.14 0.90 -0.75 4.63 4.85 1um4L1 HIS 191 HB2 -0.03 0.11 -0.01 -0.04 3.26 3.30 1um4L1 HIS 191 HB3 -0.27 -0.20 0.01 -0.04 3.20 2.70 1um4L1 HIS 191 HD2 -0.09 -0.03 -0.04 -0.04 6.97 6.77 1um4L1 HIS 191 HE1 0.00 -0.06 -0.05 -0.04 7.75 7.60 1um4L1 LYS 192 H -0.06 -0.00 0.14 -0.55 8.42 7.94 1um4L1 LYS 192 HA 0.04 0.30 1.19 -0.75 4.32 5.10 1um4L1 LYS 192 HB2 -0.02 0.13 -0.10 -0.04 1.87 1.84 1um4L1 LYS 192 HB3 -0.04 -0.05 0.15 -0.04 1.79 1.82 1um4L1 LYS 192 HG2 0.00 -0.02 -0.21 -0.04 1.46 1.19 1um4L1 LYS 192 HG3 0.03 -0.17 0.05 -0.04 1.46 1.32 1um4L1 LYS 192 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1um4L1 LYS 192 HD3 -0.00 0.08 -0.02 -0.04 1.68 1.69 1um4L1 LYS 192 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1um4L1 LYS 192 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.88 1um4L1 VAL 193 H -0.16 0.05 0.23 -0.55 8.24 7.81 1um4L1 VAL 193 HA -0.12 0.34 0.96 -0.75 4.13 4.56 1um4L1 VAL 193 HB -0.12 -0.19 0.20 -0.04 2.12 1.97 1um4L1 VAL 193 HG13 -0.08 0.03 -0.22 -0.04 0.97 0.67 1um4L1 VAL 193 HG23 -0.04 0.01 -0.01 -0.04 0.95 0.86 1um4L1 TYR 194 H -0.30 0.69 0.40 -0.55 8.29 8.53 1um4L1 TYR 194 HA -0.04 0.20 1.02 -0.75 4.56 4.99 1um4L1 TYR 194 HB2 -1.51 0.00 0.16 -0.04 3.06 1.68 1um4L1 TYR 194 HB3 -0.00 0.02 -0.01 -0.04 2.98 2.95 1um4L1 TYR 194 HD2 -0.18 0.05 -0.08 -0.04 7.15 6.90 1um4L1 TYR 194 HE2 -0.07 0.07 -0.20 -0.04 6.85 6.61 1um4L1 ALA 195 H 0.11 0.75 0.37 -0.55 8.40 9.09 1um4L1 ALA 195 HA -0.01 0.32 1.17 -0.75 4.34 5.06 1um4L1 ALA 195 HB3 -0.05 -0.03 -0.14 -0.04 1.41 1.16 1um4L1 CYS 196 H -0.18 0.86 0.34 -0.55 8.50 8.97 1um4L1 CYS 196 HA -0.89 0.22 0.95 -0.75 4.58 4.10 1um4L1 CYS 196 HB2 -1.00 -0.02 -0.03 -0.04 2.97 1.88 1um4L1 CYS 196 HB3 -0.35 -0.01 0.19 -0.04 2.97 2.76 1um4L1 GLU 197 H -0.32 0.87 0.30 -0.55 8.60 8.90 1um4L1 GLU 197 HA -0.15 0.23 0.95 -0.75 4.29 4.55 1um4L1 GLU 197 HB2 -0.11 -0.03 -0.13 -0.04 2.09 1.78 1um4L1 GLU 197 HB3 -0.12 -0.07 0.07 -0.04 1.99 1.84 1um4L1 GLU 197 HG2 -0.08 -0.04 -0.31 -0.04 2.34 1.86 1um4L1 GLU 197 HG3 -0.09 0.05 -0.24 -0.04 2.34 2.02 1um4L1 VAL 198 H -0.14 0.86 0.33 -0.55 8.24 8.74 1um4L1 VAL 198 HA -0.15 0.36 1.23 -0.75 4.13 4.83 1um4L1 VAL 198 HB -0.16 0.02 0.15 -0.04 2.12 2.09 1um4L1 VAL 198 HG13 -0.19 -0.02 -0.25 -0.04 0.97 0.47 1um4L1 VAL 198 HG23 -0.21 -0.01 -0.22 -0.04 0.95 0.48 1um4L1 THR 199 H -0.10 0.79 0.38 -0.55 8.28 8.81 1um4L1 THR 199 HA -0.05 0.15 0.90 -0.75 4.39 4.63 1um4L1 THR 199 HB -0.06 -0.06 0.13 -0.04 4.32 4.28 1um4L1 THR 199 HG23 -0.05 0.01 -0.16 -0.04 1.22 0.98 1um4L1 HIS 200 H 0.00 0.36 0.12 -0.55 8.41 8.35 1um4L1 HIS 200 HA -0.10 0.16 0.65 -0.75 4.63 4.58 1um4L1 HIS 200 HB2 -0.23 0.09 -0.19 -0.04 3.26 2.89 1um4L1 HIS 200 HB3 -0.12 -0.03 -0.04 -0.04 3.20 2.97 1um4L1 HIS 200 HD2 -0.24 0.10 -0.05 -0.04 6.97 6.74 1um4L1 HIS 200 HE1 0.11 0.23 -0.16 -0.04 7.75 7.89 1um4L1 GLN 201 H -0.68 0.27 0.11 -0.55 8.47 7.61 1um4L1 GLN 201 HA -0.11 0.10 0.33 -0.75 4.36 3.92 1um4L1 GLN 201 HB2 -0.24 -0.01 0.12 -0.04 2.15 1.98 1um4L1 GLN 201 HB3 -0.33 0.04 0.09 -0.04 2.02 1.78 1um4L1 GLN 201 HG2 -0.02 0.02 -0.12 -0.04 2.40 2.24 1um4L1 GLN 201 HG3 -0.06 0.01 0.07 -0.04 2.39 2.37 1um4L1 GLN 201 HE21 -0.03 -0.02 0.01 -0.04 6.97 6.90 1um4L1 GLN 201 HE22 -0.04 0.01 0.02 -0.04 7.69 7.64 1um4L1 GLY 202 H 0.69 0.04 -0.49 -0.55 8.43 8.13 1um4L1 GLY 202 HA2 0.12 0.09 0.40 -0.51 4.01 4.11 1um4L1 GLY 202 HA3 0.24 -0.03 0.10 -0.51 4.01 3.82 1um4L1 LEU 203 H 0.10 0.72 -0.24 -0.55 8.37 8.41 1um4L1 LEU 203 HA 0.01 0.08 0.85 -0.75 4.35 4.54 1um4L1 LEU 203 HB2 0.00 -0.08 0.06 -0.04 1.64 1.59 1um4L1 LEU 203 HB3 -0.02 0.16 0.02 -0.04 1.64 1.76 1um4L1 LEU 203 HG 0.03 -0.15 -0.12 -0.04 1.64 1.36 1um4L1 LEU 203 HD13 -0.07 -0.03 -0.07 -0.04 0.93 0.72 1um4L1 LEU 203 HD23 -0.04 0.06 -0.06 -0.04 0.89 0.80 1um4L1 SER 204 H -0.00 0.12 0.14 -0.55 8.46 8.17 1um4L1 SER 204 HA -0.01 0.10 0.44 -0.75 4.49 4.28 1um4L1 SER 204 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.94 1um4L1 SER 204 HB3 -0.00 0.01 0.10 -0.04 3.93 4.00 1um4L1 SER 205 H -0.02 0.14 -0.03 -0.55 8.46 8.00 1um4L1 SER 205 HA -0.02 0.19 0.73 -0.75 4.49 4.63 1um4L1 SER 205 HB2 -0.02 0.04 0.04 -0.04 3.95 3.97 1um4L1 SER 205 HB3 -0.02 0.00 -0.09 -0.04 3.93 3.79 1um4L1 PRO 206 HA -0.05 0.22 0.52 -0.51 4.44 4.61 1um4L1 PRO 206 HB2 -0.05 -0.03 -0.06 -0.04 2.28 2.10 1um4L1 PRO 206 HB3 -0.06 0.01 -0.14 -0.04 2.02 1.79 1um4L1 PRO 206 HG2 -0.04 0.01 -0.01 -0.04 2.03 1.96 1um4L1 PRO 206 HG3 -0.04 0.02 -0.00 -0.04 2.03 1.96 1um4L1 PRO 206 HD2 -0.03 0.08 0.14 -0.04 3.68 3.83 1um4L1 PRO 206 HD3 -0.03 0.17 0.17 -0.04 3.65 3.91 1um4L1 VAL 207 H -0.08 0.69 0.39 -0.55 8.24 8.69 1um4L1 VAL 207 HA -0.07 0.15 0.92 -0.75 4.13 4.38 1um4L1 VAL 207 HB -0.11 -0.04 0.20 -0.04 2.12 2.13 1um4L1 VAL 207 HG13 -0.11 -0.01 -0.14 -0.04 0.97 0.67 1um4L1 VAL 207 HG23 -0.07 0.03 0.02 -0.04 0.95 0.89 1um4L1 THR 208 H -0.07 0.22 0.14 -0.55 8.28 8.02 1um4L1 THR 208 HA -0.12 0.39 1.15 -0.75 4.39 5.06 1um4L1 THR 208 HB -0.05 -0.01 0.07 -0.04 4.32 4.29 1um4L1 THR 208 HG23 -0.07 -0.02 -0.34 -0.04 1.22 0.75 1um4L1 LYS 209 H -0.13 0.62 0.31 -0.55 8.42 8.67 1um4L1 LYS 209 HA -0.03 0.16 0.88 -0.75 4.32 4.57 1um4L1 LYS 209 HB2 -0.10 -0.03 0.04 -0.04 1.87 1.74 1um4L1 LYS 209 HB3 -0.03 0.01 -0.04 -0.04 1.79 1.69 1um4L1 LYS 209 HG2 -0.12 -0.06 -0.26 -0.04 1.46 0.98 1um4L1 LYS 209 HG3 -0.14 0.05 -0.27 -0.04 1.46 1.06 1um4L1 LYS 209 HD2 -0.05 0.07 0.04 -0.04 1.69 1.71 1um4L1 LYS 209 HD3 -0.09 -0.02 -0.01 -0.04 1.68 1.51 1um4L1 LYS 209 HE2 -0.02 -0.03 0.09 -0.04 2.99 2.98 1um4L1 LYS 209 HE3 -0.05 0.21 0.13 -0.04 2.99 3.23 1um4L1 SER 210 H 0.04 0.29 0.21 -0.55 8.46 8.45 1um4L1 SER 210 HA 0.08 0.27 0.96 -0.75 4.49 5.04 1um4L1 SER 210 HB2 -0.03 0.05 -0.06 -0.04 3.95 3.86 1um4L1 SER 210 HB3 -0.02 -0.10 -0.28 -0.04 3.93 3.48 1um4L1 PHE 211 H -0.17 0.53 0.38 -0.55 8.34 8.53 1um4L1 PHE 211 HA 0.07 0.15 0.67 -0.75 4.62 4.75 1um4L1 PHE 211 HB2 0.09 -0.00 -0.01 -0.04 3.15 3.18 1um4L1 PHE 211 HB3 0.08 0.09 -0.19 -0.04 3.06 2.99 1um4L1 PHE 211 HD2 0.16 0.01 -0.47 -0.04 7.28 6.94 1um4L1 PHE 211 HE2 0.21 0.02 -0.13 -0.04 7.38 7.44 1um4L1 PHE 211 HZ -0.07 -0.01 -0.02 -0.04 7.32 7.18 1um4L1 ASN 212 H 0.26 0.25 0.05 -0.55 8.53 8.54 1um4L1 ASN 212 HA 0.07 0.24 0.84 -0.75 4.76 5.15 1um4L1 ASN 212 HB2 0.11 0.08 0.13 -0.04 2.88 3.15 1um4L1 ASN 212 HB3 0.09 -0.17 0.01 -0.04 2.79 2.68 1um4L1 ASN 212 HD21 0.01 0.02 -0.05 -0.04 7.03 6.98 1um4L1 ASN 212 HD22 0.03 -0.03 -0.03 -0.04 7.74 7.68 1um4L1 ARG 213 H 0.20 0.79 0.29 -0.55 8.46 9.19 1um4L1 ARG 213 HA 0.40 0.21 0.32 -0.75 4.34 4.52 1um4L1 ARG 213 HB2 0.07 0.04 0.15 -0.04 1.90 2.12 1um4L1 ARG 213 HB3 0.05 -0.01 0.23 -0.04 1.80 2.03 1um4L1 ARG 213 HG2 0.02 -0.07 -0.16 -0.04 1.67 1.42 1um4L1 ARG 213 HG3 0.03 -0.02 0.06 -0.04 1.67 1.70 1um4L1 ARG 213 HD2 -0.24 -0.13 -0.05 -0.04 3.22 2.76 1um4L1 ARG 213 HD3 -1.19 0.06 -0.06 -0.04 3.22 2.00 1um4L1 GLY 214 H 0.09 0.04 -0.28 -0.55 8.43 7.73 1um4L1 GLY 214 HA2 0.05 0.11 0.38 -0.51 4.01 4.04 1um4L1 GLY 214 HA3 0.05 0.01 0.25 -0.51 4.01 3.81 1um4L1 GLU 215 H 0.10 0.16 -0.26 -0.55 8.60 8.05 1um4L1 GLU 215 HA 0.06 0.06 0.43 -0.75 4.29 4.09 1um4L1 GLU 215 HB2 0.11 0.03 0.06 -0.04 2.09 2.25 1um4L1 GLU 215 HB3 0.07 -0.01 0.11 -0.04 1.99 2.11 1um4L1 GLU 215 HG2 0.05 0.12 -0.03 -0.04 2.34 2.44 1um4L1 GLU 215 HG3 0.07 -0.15 0.02 -0.04 2.34 2.24 1um4L1 CYS 216 H 0.10 0.40 -1.29 -0.55 8.50 7.17 1um4L1 GLY 217 H 0.04 -0.24 0.20 -0.55 8.43 7.89 1um4L1 GLY 217 HA2 -0.03 -0.01 0.22 -0.51 4.01 3.69 1um4L1 GLY 217 HA3 -0.19 0.06 0.39 -0.51 4.01 3.76 1um4L1 ALA 218 H 0.04 0.05 0.18 -0.55 8.40 8.13 1um4L1 ALA 218 HA 0.02 0.22 0.81 -0.75 4.34 4.64 1um4L1 ALA 218 HB3 0.01 0.01 0.13 -0.04 1.41 1.53 1um4L1 GLY 219 H 0.02 0.11 0.13 -0.55 8.43 8.15 1um4L1 GLY 219 HA2 0.04 0.27 0.99 -0.51 4.01 4.80 1um4L1 GLY 219 HA3 0.03 -0.01 0.41 -0.51 4.01 3.93 1um4L1 ALA 220 H 0.04 0.22 -0.10 -0.55 8.40 8.01 1um4L1 ALA 220 HA 0.02 0.15 0.45 -0.75 4.34 4.21 1um4L1 ALA 220 HB3 0.03 0.02 0.05 -0.04 1.41 1.47