============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 13 0.840 26.541 -14.198 -21.773 -99.200 -91.000 PHE 15 1.000 27.919 -15.066 -16.785 -99.200 -91.000 HIS 27 0.900 22.289 -19.200 0.678 -99.200 -91.000 TYR 30 0.840 31.396 -22.149 -1.327 -99.200 -91.000 HIS 35 0.900 25.708 -13.016 0.234 -99.200 -91.000 TYR 36 0.840 21.599 -16.359 -3.521 -99.200 -91.000 PHE 41 1.000 16.733 -4.761 -4.171 -99.200 -91.000 PHE 49 1.000 11.869 -4.851 -19.639 -99.200 -91.000 PHE 50 1.000 15.019 -9.453 -19.243 -99.200 -91.000 TYR 58 0.840 3.954 -13.560 -27.886 -99.200 -91.000 PHE 66 1.000 -6.239 -13.755 -18.864 -99.200 -91.000 TYR 73 0.840 2.439 -20.410 -12.795 -99.200 -91.000 PHE 79 1.000 6.993 -19.972 -15.604 -99.200 -91.000 PHE 80 1.000 11.301 -16.254 -11.512 -99.200 -91.000 HIS 90 0.900 19.552 -29.720 -9.667 -99.200 -91.000 PHE 92 1.000 25.903 -26.161 -13.619 -99.200 -91.000 PHE 109 1.000 15.379 -18.470 -13.812 -99.200 -91.000 TRP 113 1.040 17.974 -15.457 -16.373 -99.200 -91.000 TRP6 113 1.020 18.598 -15.413 -18.639 -99.200 -91.000 TYR 117 0.840 21.123 -5.193 -17.093 -99.200 -91.000 PHE 126 1.000 23.439 -11.172 -25.278 -99.200 -91.000 PHE 131 1.000 13.535 -14.749 -18.619 -99.200 -91.000 TYR 132 0.840 11.368 -12.123 -24.164 -99.200 -91.000 PHE 135 1.000 14.674 -19.654 -19.165 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i4sA1 MET 1 HA -0.01 0.03 0.13 -0.75 4.52 3.91 1i4sA1 MET 1 HB2 -0.00 0.05 0.08 -0.04 2.15 2.24 1i4sA1 MET 1 HB3 -0.02 -0.19 0.13 -0.04 2.03 1.91 1i4sA1 MET 1 HG2 -0.02 -0.18 0.15 -0.04 2.63 2.53 1i4sA1 MET 1 HG3 -0.01 0.08 0.07 -0.04 2.56 2.66 1i4sA1 MET 1 HE3 0.02 0.01 0.03 -0.04 2.10 2.12 1i4sA1 LYS 2 H -0.04 0.09 0.11 -0.55 8.42 8.02 1i4sA1 LYS 2 HA -0.09 0.11 0.57 -0.75 4.32 4.15 1i4sA1 LYS 2 HB2 -0.07 -0.06 0.16 -0.04 1.87 1.86 1i4sA1 LYS 2 HB3 -0.12 0.05 0.09 -0.04 1.79 1.77 1i4sA1 LYS 2 HG2 -0.22 0.09 0.04 -0.04 1.46 1.33 1i4sA1 LYS 2 HG3 -0.12 -0.02 0.11 -0.04 1.46 1.39 1i4sA1 LYS 2 HD2 -0.10 0.01 0.05 -0.04 1.69 1.61 1i4sA1 LYS 2 HD3 -0.13 0.00 0.05 -0.04 1.68 1.56 1i4sA1 LYS 2 HE2 -0.05 -0.02 0.03 -0.04 2.99 2.91 1i4sA1 LYS 2 HE3 -0.07 -0.01 0.03 -0.04 2.99 2.90 1i4sA1 MET 3 H -0.07 -0.03 -0.11 -0.55 8.47 7.71 1i4sA1 MET 3 HA -0.19 0.18 0.39 -0.75 4.52 4.14 1i4sA1 MET 3 HB2 0.05 -0.08 0.03 -0.04 2.15 2.11 1i4sA1 MET 3 HB3 0.00 0.14 0.11 -0.04 2.03 2.24 1i4sA1 MET 3 HG2 -0.02 0.06 0.05 -0.04 2.63 2.68 1i4sA1 MET 3 HG3 -0.04 -0.11 0.13 -0.04 2.56 2.49 1i4sA1 MET 3 HE3 0.00 0.00 0.01 -0.04 2.10 2.08 1i4sA1 LEU 4 H 0.02 0.14 -0.06 -0.55 8.37 7.91 1i4sA1 LEU 4 HA 0.02 0.06 0.24 -0.75 4.35 3.93 1i4sA1 LEU 4 HB2 0.01 0.22 -0.24 -0.04 1.64 1.59 1i4sA1 LEU 4 HB3 0.07 0.07 0.03 -0.04 1.64 1.77 1i4sA1 LEU 4 HG 0.04 -0.07 -0.04 -0.04 1.64 1.53 1i4sA1 LEU 4 HD13 0.01 0.01 0.06 -0.04 0.93 0.96 1i4sA1 LEU 4 HD23 0.02 0.01 -0.02 -0.04 0.89 0.85 1i4sA1 GLU 5 H 0.20 0.21 -0.81 -0.55 8.60 7.66 1i4sA1 GLU 5 HA 0.02 -0.02 0.29 -0.75 4.29 3.82 1i4sA1 GLU 5 HB2 -0.00 0.18 0.38 -0.04 2.09 2.61 1i4sA1 GLU 5 HB3 -0.06 -0.09 0.19 -0.04 1.99 2.00 1i4sA1 GLU 5 HG2 0.02 -0.08 -0.84 -0.04 2.34 1.39 1i4sA1 GLU 5 HG3 -0.02 0.02 -0.09 -0.04 2.34 2.21 1i4sA1 GLN 6 H 0.27 0.42 -0.02 -0.55 8.47 8.59 1i4sA1 GLN 6 HA 0.04 0.14 0.67 -0.75 4.36 4.46 1i4sA1 GLN 6 HB2 0.09 -0.01 0.16 -0.04 2.15 2.35 1i4sA1 GLN 6 HB3 0.09 0.06 0.03 -0.04 2.02 2.16 1i4sA1 GLN 6 HG2 0.36 0.15 0.10 -0.04 2.40 2.97 1i4sA1 GLN 6 HG3 0.33 -0.02 -0.12 -0.04 2.39 2.53 1i4sA1 GLN 6 HE21 0.03 -0.01 0.01 -0.04 6.97 6.96 1i4sA1 GLN 6 HE22 0.10 -0.03 0.00 -0.04 7.69 7.72 1i4sA1 LEU 7 H -0.18 0.02 -0.43 -0.55 8.37 7.23 1i4sA1 LEU 7 HA -0.41 0.23 0.56 -0.75 4.35 3.97 1i4sA1 LEU 7 HB2 -1.88 0.08 0.04 -0.04 1.64 -0.16 1i4sA1 LEU 7 HB3 -0.53 -0.06 -0.00 -0.04 1.64 1.01 1i4sA1 LEU 7 HG -0.29 -0.01 -0.28 -0.04 1.64 1.01 1i4sA1 LEU 7 HD13 -0.38 0.02 -0.00 -0.04 0.93 0.52 1i4sA1 LEU 7 HD23 -0.37 -0.01 -0.08 -0.04 0.89 0.40 1i4sA1 GLU 8 H -0.10 0.27 -0.27 -0.55 8.60 7.96 1i4sA1 GLU 8 HA 0.02 0.10 0.45 -0.75 4.29 4.10 1i4sA1 GLU 8 HB2 -0.00 0.05 0.05 -0.04 2.09 2.14 1i4sA1 GLU 8 HB3 0.04 0.30 0.20 -0.04 1.99 2.49 1i4sA1 GLU 8 HG2 0.10 -0.03 0.10 -0.04 2.34 2.47 1i4sA1 GLU 8 HG3 -0.07 -0.11 0.08 -0.04 2.34 2.19 1i4sA1 LYS 9 H -0.02 0.17 -0.58 -0.55 8.42 7.45 1i4sA1 LYS 9 HA 0.01 0.11 0.59 -0.75 4.32 4.28 1i4sA1 LYS 9 HB2 0.01 -0.02 0.03 -0.04 1.87 1.84 1i4sA1 LYS 9 HB3 0.02 0.09 0.10 -0.04 1.79 1.95 1i4sA1 LYS 9 HG2 0.03 0.02 -0.06 -0.04 1.46 1.40 1i4sA1 LYS 9 HG3 0.02 0.06 -0.38 -0.04 1.46 1.12 1i4sA1 LYS 9 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.63 1i4sA1 LYS 9 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.63 1i4sA1 LYS 9 HE2 0.01 -0.01 0.08 -0.04 2.99 3.04 1i4sA1 LYS 9 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 1i4sA1 LYS 10 H -0.02 0.15 -0.16 -0.55 8.42 7.84 1i4sA1 LYS 10 HA 0.02 0.09 0.57 -0.75 4.32 4.25 1i4sA1 LYS 10 HB2 -0.05 -0.00 0.22 -0.04 1.87 2.00 1i4sA1 LYS 10 HB3 0.03 0.11 0.17 -0.04 1.79 2.06 1i4sA1 LYS 10 HG2 0.05 -0.03 0.07 -0.04 1.46 1.51 1i4sA1 LYS 10 HG3 0.05 0.06 0.15 -0.04 1.46 1.68 1i4sA1 LYS 10 HD2 0.16 -0.00 0.06 -0.04 1.69 1.87 1i4sA1 LYS 10 HD3 0.10 0.12 0.07 -0.04 1.68 1.93 1i4sA1 LYS 10 HE2 0.10 -0.06 0.01 -0.04 2.99 2.99 1i4sA1 LYS 10 HE3 0.17 -0.05 -0.01 -0.04 2.99 3.06 1i4sA1 LEU 11 H -0.03 0.33 -0.28 -0.55 8.37 7.83 1i4sA1 LEU 11 HA -0.01 0.08 0.41 -0.75 4.35 4.07 1i4sA1 LEU 11 HB2 -0.09 0.05 0.02 -0.04 1.64 1.58 1i4sA1 LEU 11 HB3 0.01 -0.05 0.13 -0.04 1.64 1.68 1i4sA1 LEU 11 HG -0.06 0.00 -0.13 -0.04 1.64 1.41 1i4sA1 LEU 11 HD13 -0.39 -0.00 -0.03 -0.04 0.93 0.46 1i4sA1 LEU 11 HD23 -0.02 -0.02 -0.10 -0.04 0.89 0.71 1i4sA1 GLY 12 H 0.02 0.22 -0.43 -0.55 8.43 7.69 1i4sA1 GLY 12 HA2 0.03 0.01 0.26 -0.51 4.01 3.80 1i4sA1 GLY 12 HA3 0.03 0.07 0.48 -0.51 4.01 4.08 1i4sA1 TYR 13 H 0.12 0.32 -0.08 -0.55 8.29 8.09 1i4sA1 TYR 13 HA 0.06 0.11 0.74 -0.75 4.56 4.72 1i4sA1 TYR 13 HB2 0.04 0.12 -0.27 -0.04 3.06 2.90 1i4sA1 TYR 13 HB3 -0.01 -0.04 -0.16 -0.04 2.98 2.73 1i4sA1 TYR 13 HD2 0.17 -0.01 -0.20 -0.04 7.15 7.06 1i4sA1 TYR 13 HE2 -0.72 -0.07 -0.14 -0.04 6.85 5.87 1i4sA1 THR 14 H -0.51 0.22 0.07 -0.55 8.28 7.51 1i4sA1 THR 14 HA -0.06 0.08 0.83 -0.75 4.39 4.49 1i4sA1 THR 14 HB -0.20 -0.00 0.09 -0.04 4.32 4.17 1i4sA1 THR 14 HG23 -0.08 0.02 -0.17 -0.04 1.22 0.95 1i4sA1 PHE 15 H 0.23 0.11 0.07 -0.55 8.34 8.20 1i4sA1 PHE 15 HA -0.07 0.06 0.32 -0.75 4.62 4.17 1i4sA1 PHE 15 HB2 -0.03 0.01 0.02 -0.04 3.15 3.11 1i4sA1 PHE 15 HB3 0.00 -0.00 -0.40 -0.04 3.06 2.61 1i4sA1 PHE 15 HD2 0.07 0.07 -0.06 -0.04 7.28 7.32 1i4sA1 PHE 15 HE2 0.02 0.02 -0.17 -0.04 7.38 7.21 1i4sA1 PHE 15 HZ -0.09 0.05 -0.22 -0.04 7.32 7.02 1i4sA1 LYS 16 H -0.05 0.16 0.14 -0.55 8.42 8.11 1i4sA1 LYS 16 HA -0.02 0.16 0.69 -0.75 4.32 4.40 1i4sA1 LYS 16 HB2 -0.02 0.06 0.29 -0.04 1.87 2.15 1i4sA1 LYS 16 HB3 -0.01 -0.03 0.12 -0.04 1.79 1.83 1i4sA1 LYS 16 HG2 -0.04 0.00 0.08 -0.04 1.46 1.46 1i4sA1 LYS 16 HG3 -0.05 -0.00 0.08 -0.04 1.46 1.45 1i4sA1 LYS 16 HD2 -0.13 -0.03 0.06 -0.04 1.69 1.55 1i4sA1 LYS 16 HD3 -0.08 0.11 0.10 -0.04 1.68 1.76 1i4sA1 LYS 16 HE2 -0.09 -0.01 -0.01 -0.04 2.99 2.83 1i4sA1 LYS 16 HE3 -0.14 0.03 0.02 -0.04 2.99 2.86 1i4sA1 ASP 17 H 0.08 0.14 0.12 -0.55 8.40 8.18 1i4sA1 ASP 17 HA 0.05 0.19 0.75 -0.75 4.63 4.87 1i4sA1 ASP 17 HB2 0.04 0.12 0.10 -0.04 2.71 2.93 1i4sA1 ASP 17 HB3 0.08 0.02 0.22 -0.04 2.70 2.98 1i4sA1 LYS 18 H 0.05 0.32 0.13 -0.55 8.42 8.37 1i4sA1 LYS 18 HA 0.03 0.05 0.29 -0.75 4.32 3.94 1i4sA1 LYS 18 HB2 0.02 0.11 0.11 -0.04 1.87 2.06 1i4sA1 LYS 18 HB3 -0.00 0.02 -0.02 -0.04 1.79 1.74 1i4sA1 LYS 18 HG2 -0.02 0.05 0.02 -0.04 1.46 1.47 1i4sA1 LYS 18 HG3 -0.07 -0.09 0.07 -0.04 1.46 1.34 1i4sA1 LYS 18 HD2 0.03 -0.09 -0.02 -0.04 1.69 1.57 1i4sA1 LYS 18 HD3 0.04 0.12 -0.06 -0.04 1.68 1.73 1i4sA1 LYS 18 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 1i4sA1 LYS 18 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 1i4sA1 SER 19 H 0.04 0.06 -0.41 -0.55 8.46 7.60 1i4sA1 SER 19 HA 0.00 0.16 0.52 -0.75 4.49 4.42 1i4sA1 SER 19 HB2 0.02 0.07 0.04 -0.04 3.95 4.03 1i4sA1 SER 19 HB3 0.02 0.01 0.04 -0.04 3.93 3.97 1i4sA1 LEU 20 H 0.08 0.18 -0.14 -0.55 8.37 7.94 1i4sA1 LEU 20 HA 0.07 0.07 0.39 -0.75 4.35 4.12 1i4sA1 LEU 20 HB2 0.32 0.26 0.20 -0.04 1.64 2.37 1i4sA1 LEU 20 HB3 0.36 0.03 -0.02 -0.04 1.64 1.98 1i4sA1 LEU 20 HG 0.11 -0.03 0.08 -0.04 1.64 1.76 1i4sA1 LEU 20 HD13 0.12 0.03 0.06 -0.04 0.93 1.10 1i4sA1 LEU 20 HD23 0.08 -0.00 0.00 -0.04 0.89 0.93 1i4sA1 LEU 21 H -0.20 0.22 -0.12 -0.55 8.37 7.72 1i4sA1 LEU 21 HA -0.45 0.04 0.34 -0.75 4.35 3.52 1i4sA1 LEU 21 HB2 -1.14 -0.02 0.06 -0.04 1.64 0.50 1i4sA1 LEU 21 HB3 -0.42 0.12 -0.05 -0.04 1.64 1.25 1i4sA1 LEU 21 HG -1.68 0.01 -0.02 -0.04 1.64 -0.09 1i4sA1 LEU 21 HD13 -0.33 0.01 -0.05 -0.04 0.93 0.52 1i4sA1 LEU 21 HD23 -0.47 0.00 0.00 -0.04 0.89 0.39 1i4sA1 GLU 22 H -0.11 0.27 -0.52 -0.55 8.60 7.70 1i4sA1 GLU 22 HA -0.07 0.05 0.44 -0.75 4.29 3.96 1i4sA1 GLU 22 HB2 -0.03 0.10 0.16 -0.04 2.09 2.28 1i4sA1 GLU 22 HB3 -0.02 -0.02 -0.01 -0.04 1.99 1.89 1i4sA1 GLU 22 HG2 -0.05 -0.02 0.01 -0.04 2.34 2.23 1i4sA1 GLU 22 HG3 -0.06 0.10 0.04 -0.04 2.34 2.37 1i4sA1 LYS 23 H -0.01 0.53 -0.06 -0.55 8.42 8.33 1i4sA1 LYS 23 HA 0.04 0.12 0.37 -0.75 4.32 4.09 1i4sA1 LYS 23 HB2 0.02 0.01 0.03 -0.04 1.87 1.89 1i4sA1 LYS 23 HB3 0.03 0.05 0.08 -0.04 1.79 1.91 1i4sA1 LYS 23 HG2 0.03 -0.08 -0.34 -0.04 1.46 1.03 1i4sA1 LYS 23 HG3 0.01 -0.01 -0.31 -0.04 1.46 1.11 1i4sA1 LYS 23 HD2 0.00 0.00 -0.06 -0.04 1.69 1.59 1i4sA1 LYS 23 HD3 0.02 -0.05 -0.07 -0.04 1.68 1.53 1i4sA1 LYS 23 HE2 -0.07 0.10 0.02 -0.04 2.99 2.99 1i4sA1 LYS 23 HE3 -0.06 -0.02 0.02 -0.04 2.99 2.89 1i4sA1 ALA 24 H 0.00 0.48 -0.29 -0.55 8.40 8.04 1i4sA1 ALA 24 HA 0.12 -0.05 0.41 -0.75 4.34 4.07 1i4sA1 ALA 24 HB3 -0.02 0.02 -0.15 -0.04 1.41 1.22 1i4sA1 LEU 25 H 0.01 0.35 -0.33 -0.55 8.37 7.85 1i4sA1 LEU 25 HA 0.05 0.04 0.50 -0.75 4.35 4.19 1i4sA1 LEU 25 HB2 -0.02 0.08 0.12 -0.04 1.64 1.78 1i4sA1 LEU 25 HB3 0.03 0.04 0.11 -0.04 1.64 1.77 1i4sA1 LEU 25 HG -0.09 0.09 -0.00 -0.04 1.64 1.60 1i4sA1 LEU 25 HD13 -0.05 0.01 -0.06 -0.04 0.93 0.79 1i4sA1 LEU 25 HD23 -0.01 -0.03 -0.15 -0.04 0.89 0.65 1i4sA1 THR 26 H 0.14 0.27 -0.45 -0.55 8.28 7.69 1i4sA1 THR 26 HA 0.03 0.07 1.01 -0.75 4.39 4.75 1i4sA1 THR 26 HB 0.08 0.05 0.29 -0.04 4.32 4.70 1i4sA1 THR 26 HG23 0.02 0.00 0.02 -0.04 1.22 1.22 1i4sA1 HIS 27 H 0.21 0.70 0.42 -0.55 8.41 9.19 1i4sA1 HIS 27 HA -0.21 0.07 0.69 -0.75 4.63 4.43 1i4sA1 HIS 27 HB2 0.18 0.13 0.10 -0.04 3.26 3.64 1i4sA1 HIS 27 HB3 0.08 -0.15 0.22 -0.04 3.20 3.31 1i4sA1 HIS 27 HD2 0.00 -0.20 0.06 -0.04 6.97 6.79 1i4sA1 HIS 27 HE1 0.07 0.05 0.03 -0.04 7.75 7.86 1i4sA1 VAL 28 H -1.19 0.15 0.19 -0.55 8.24 6.84 1i4sA1 VAL 28 HA -0.52 0.45 0.34 -0.75 4.13 3.64 1i4sA1 VAL 28 HB -1.61 -0.01 0.12 -0.04 2.12 0.57 1i4sA1 VAL 28 HG13 -0.74 -0.00 0.01 -0.04 0.97 0.20 1i4sA1 VAL 28 HG23 -0.45 0.02 -0.06 -0.04 0.95 0.42 1i4sA1 SER 29 H -0.02 0.01 -0.27 -0.55 8.46 7.63 1i4sA1 SER 29 HA -0.01 0.17 0.40 -0.75 4.49 4.29 1i4sA1 SER 29 HB2 0.09 -0.05 0.12 -0.04 3.95 4.07 1i4sA1 SER 29 HB3 0.18 0.08 0.07 -0.04 3.93 4.22 1i4sA1 TYR 30 H 0.21 0.12 -0.31 -0.55 8.29 7.76 1i4sA1 TYR 30 HA 0.03 0.09 0.55 -0.75 4.56 4.48 1i4sA1 TYR 30 HB2 0.07 -0.12 -0.28 -0.04 3.06 2.69 1i4sA1 TYR 30 HB3 0.05 0.18 0.09 -0.04 2.98 3.26 1i4sA1 TYR 30 HD2 0.03 0.03 -0.29 -0.04 7.15 6.88 1i4sA1 TYR 30 HE2 0.02 0.00 -0.05 -0.04 6.85 6.78 1i4sA1 SER 31 H 0.15 0.50 -0.07 -0.55 8.46 8.49 1i4sA1 SER 31 HA 0.03 0.15 0.84 -0.75 4.49 4.76 1i4sA1 SER 31 HB2 0.27 0.07 -0.15 -0.04 3.95 4.10 1i4sA1 SER 31 HB3 0.18 0.19 -0.05 -0.04 3.93 4.21 1i4sA1 LYS 32 H 0.00 0.19 0.08 -0.55 8.42 8.14 1i4sA1 LYS 32 HA -0.08 0.11 0.57 -0.75 4.32 4.16 1i4sA1 LYS 32 HB2 -0.02 -0.01 0.10 -0.04 1.87 1.90 1i4sA1 LYS 32 HB3 -0.05 0.07 0.08 -0.04 1.79 1.86 1i4sA1 LYS 32 HG2 -0.01 0.00 0.06 -0.04 1.46 1.47 1i4sA1 LYS 32 HG3 0.01 0.01 -0.19 -0.04 1.46 1.25 1i4sA1 LYS 32 HD2 -0.00 -0.00 -0.04 -0.04 1.69 1.60 1i4sA1 LYS 32 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.63 1i4sA1 LYS 32 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.95 1i4sA1 LYS 32 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1i4sA1 LYS 33 H 0.06 -0.00 -0.20 -0.55 8.42 7.73 1i4sA1 LYS 33 HA 0.05 0.22 0.77 -0.75 4.32 4.61 1i4sA1 LYS 33 HB2 0.03 -0.02 0.04 -0.04 1.87 1.88 1i4sA1 LYS 33 HB3 0.02 0.03 0.00 -0.04 1.79 1.80 1i4sA1 LYS 33 HG2 0.01 0.04 -0.01 -0.04 1.46 1.46 1i4sA1 LYS 33 HG3 0.02 -0.06 -0.14 -0.04 1.46 1.24 1i4sA1 LYS 33 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.64 1i4sA1 LYS 33 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1i4sA1 LYS 33 HE2 0.00 0.01 -0.02 -0.04 2.99 2.95 1i4sA1 LYS 33 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1i4sA1 GLU 34 H 0.10 0.03 -0.29 -0.55 8.60 7.90 1i4sA1 GLU 34 HA -0.03 0.20 0.82 -0.75 4.29 4.53 1i4sA1 GLU 34 HB2 0.06 -0.05 0.06 -0.04 2.09 2.11 1i4sA1 GLU 34 HB3 0.03 0.02 0.07 -0.04 1.99 2.07 1i4sA1 GLU 34 HG2 0.02 -0.04 -0.40 -0.04 2.34 1.88 1i4sA1 GLU 34 HG3 0.02 -0.03 -0.07 -0.04 2.34 2.22 1i4sA1 HIS 35 H -0.35 0.13 -0.04 -0.55 8.41 7.60 1i4sA1 HIS 35 HA -0.01 0.35 0.94 -0.75 4.63 5.16 1i4sA1 HIS 35 HB2 -0.33 -0.07 0.10 -0.04 3.26 2.92 1i4sA1 HIS 35 HB3 -0.11 0.23 -0.36 -0.04 3.20 2.92 1i4sA1 HIS 35 HD2 -0.07 0.03 -0.28 -0.04 6.97 6.60 1i4sA1 HIS 35 HE1 -0.13 0.00 0.01 -0.04 7.75 7.59 1i4sA1 TYR 36 H -0.01 0.46 0.26 -0.55 8.29 8.44 1i4sA1 TYR 36 HA 0.03 0.09 0.24 -0.75 4.56 4.17 1i4sA1 TYR 36 HB2 0.08 -0.14 0.16 -0.04 3.06 3.12 1i4sA1 TYR 36 HB3 0.08 0.24 0.10 -0.04 2.98 3.36 1i4sA1 TYR 36 HD2 0.14 0.01 -0.44 -0.04 7.15 6.82 1i4sA1 TYR 36 HE2 0.25 -0.01 -0.09 -0.04 6.85 6.96 1i4sA1 GLU 37 H -0.10 0.16 -0.43 -0.55 8.60 7.68 1i4sA1 GLU 37 HA 0.24 0.04 0.23 -0.75 4.29 4.05 1i4sA1 GLU 37 HB2 0.18 -0.02 0.08 -0.04 2.09 2.29 1i4sA1 GLU 37 HB3 -0.13 0.04 0.06 -0.04 1.99 1.92 1i4sA1 GLU 37 HG2 0.04 0.01 -0.14 -0.04 2.34 2.21 1i4sA1 GLU 37 HG3 0.10 -0.01 0.03 -0.04 2.34 2.42 1i4sA1 THR 38 H -0.04 0.19 -0.12 -0.55 8.28 7.77 1i4sA1 THR 38 HA 0.08 0.14 0.64 -0.75 4.39 4.49 1i4sA1 THR 38 HB 0.01 0.03 0.02 -0.04 4.32 4.34 1i4sA1 THR 38 HG23 0.03 0.01 0.02 -0.04 1.22 1.24 1i4sA1 LEU 39 H 0.09 0.13 -0.14 -0.55 8.37 7.91 1i4sA1 LEU 39 HA 0.11 0.05 0.58 -0.75 4.35 4.33 1i4sA1 LEU 39 HB2 0.13 0.10 0.12 -0.04 1.64 1.96 1i4sA1 LEU 39 HB3 0.10 0.09 0.04 -0.04 1.64 1.83 1i4sA1 LEU 39 HG 0.07 -0.05 -0.04 -0.04 1.64 1.57 1i4sA1 LEU 39 HD13 0.08 0.02 -0.19 -0.04 0.93 0.79 1i4sA1 LEU 39 HD23 0.09 -0.00 -0.13 -0.04 0.89 0.81 1i4sA1 GLU 40 H 0.21 0.80 -0.05 -0.55 8.60 9.01 1i4sA1 GLU 40 HA 0.11 0.01 0.23 -0.75 4.29 3.89 1i4sA1 GLU 40 HB2 0.29 0.01 0.01 -0.04 2.09 2.36 1i4sA1 GLU 40 HB3 0.27 0.15 0.06 -0.04 1.99 2.44 1i4sA1 GLU 40 HG2 0.17 -0.02 -0.19 -0.04 2.34 2.26 1i4sA1 GLU 40 HG3 0.12 0.08 0.10 -0.04 2.34 2.61 1i4sA1 PHE 41 H 0.28 0.28 -0.40 -0.55 8.34 7.95 1i4sA1 PHE 41 HA 0.06 0.02 0.36 -0.75 4.62 4.31 1i4sA1 PHE 41 HB2 0.06 0.09 0.17 -0.04 3.15 3.43 1i4sA1 PHE 41 HB3 0.04 0.09 0.16 -0.04 3.06 3.31 1i4sA1 PHE 41 HD2 0.04 0.00 -0.03 -0.04 7.28 7.25 1i4sA1 PHE 41 HE2 0.02 -0.00 -0.01 -0.04 7.38 7.35 1i4sA1 PHE 41 HZ 0.02 0.00 -0.01 -0.04 7.32 7.29 1i4sA1 LEU 42 H 0.19 0.45 -0.05 -0.55 8.37 8.41 1i4sA1 LEU 42 HA -0.01 0.03 0.58 -0.75 4.35 4.20 1i4sA1 LEU 42 HB2 0.13 0.11 0.21 -0.04 1.64 2.05 1i4sA1 LEU 42 HB3 0.10 0.04 0.11 -0.04 1.64 1.84 1i4sA1 LEU 42 HG 0.13 0.01 0.05 -0.04 1.64 1.79 1i4sA1 LEU 42 HD13 0.25 -0.01 0.01 -0.04 0.93 1.15 1i4sA1 LEU 42 HD23 0.02 -0.02 0.04 -0.04 0.89 0.89 1i4sA1 GLY 43 H 0.06 0.80 -0.06 -0.55 8.43 8.68 1i4sA1 GLY 43 HA2 -0.04 -0.10 0.38 -0.51 4.01 3.74 1i4sA1 GLY 43 HA3 0.03 0.33 0.24 -0.51 4.01 4.10 1i4sA1 ASP 44 H -0.02 0.47 -0.33 -0.55 8.40 7.97 1i4sA1 ASP 44 HA 0.06 0.05 0.55 -0.75 4.63 4.54 1i4sA1 ASP 44 HB2 0.04 0.03 0.10 -0.04 2.71 2.83 1i4sA1 ASP 44 HB3 -0.12 0.13 0.14 -0.04 2.70 2.81 1i4sA1 ALA 45 H -0.15 0.35 -0.10 -0.55 8.40 7.95 1i4sA1 ALA 45 HA -0.11 0.07 0.52 -0.75 4.34 4.06 1i4sA1 ALA 45 HB3 -0.17 0.03 0.12 -0.04 1.41 1.35 1i4sA1 LEU 46 H -0.21 0.59 0.01 -0.55 8.37 8.22 1i4sA1 LEU 46 HA -0.43 0.01 0.42 -0.75 4.35 3.60 1i4sA1 LEU 46 HB2 -0.27 0.21 0.08 -0.04 1.64 1.61 1i4sA1 LEU 46 HB3 -0.40 0.02 0.05 -0.04 1.64 1.27 1i4sA1 LEU 46 HG -0.52 -0.02 -0.07 -0.04 1.64 0.99 1i4sA1 LEU 46 HD13 -0.25 -0.01 -0.23 -0.04 0.93 0.39 1i4sA1 LEU 46 HD23 -0.78 -0.02 -0.03 -0.04 0.89 0.02 1i4sA1 VAL 47 H -0.33 0.54 -0.14 -0.55 8.24 7.76 1i4sA1 VAL 47 HA -0.86 -0.01 0.35 -0.75 4.13 2.86 1i4sA1 VAL 47 HB -0.11 0.20 0.21 -0.04 2.12 2.38 1i4sA1 VAL 47 HG13 -0.08 -0.01 -0.10 -0.04 0.97 0.75 1i4sA1 VAL 47 HG23 -0.39 -0.02 0.07 -0.04 0.95 0.56 1i4sA1 ASN 48 H -0.11 0.45 -0.31 -0.55 8.53 8.01 1i4sA1 ASN 48 HA 0.02 0.00 0.40 -0.75 4.76 4.43 1i4sA1 ASN 48 HB2 -0.00 0.11 0.18 -0.04 2.88 3.12 1i4sA1 ASN 48 HB3 -0.05 0.10 0.21 -0.04 2.79 3.00 1i4sA1 ASN 48 HD21 -0.00 -0.06 -0.07 -0.04 7.03 6.86 1i4sA1 ASN 48 HD22 -0.02 0.04 -0.02 -0.04 7.74 7.70 1i4sA1 PHE 49 H -0.07 0.54 -0.28 -0.55 8.34 7.97 1i4sA1 PHE 49 HA -0.05 -0.03 0.46 -0.75 4.62 4.25 1i4sA1 PHE 49 HB2 -0.13 -0.03 0.11 -0.04 3.15 3.05 1i4sA1 PHE 49 HB3 -0.34 0.20 0.24 -0.04 3.06 3.13 1i4sA1 PHE 49 HD2 -0.07 0.00 0.00 -0.04 7.28 7.18 1i4sA1 PHE 49 HE2 0.11 -0.03 -0.06 -0.04 7.38 7.36 1i4sA1 PHE 49 HZ 0.06 -0.02 -0.06 -0.04 7.32 7.25 1i4sA1 PHE 50 H -0.48 0.55 -0.02 -0.55 8.34 7.84 1i4sA1 PHE 50 HA -0.65 -0.04 0.34 -0.75 4.62 3.51 1i4sA1 PHE 50 HB2 -0.90 0.12 0.17 -0.04 3.15 2.50 1i4sA1 PHE 50 HB3 -0.64 -0.03 0.03 -0.04 3.06 2.38 1i4sA1 PHE 50 HD2 -1.17 -0.03 -0.05 -0.04 7.28 5.98 1i4sA1 PHE 50 HE2 -0.12 -0.03 -0.11 -0.04 7.38 7.07 1i4sA1 PHE 50 HZ -0.16 -0.08 -0.12 -0.04 7.32 6.93 1i4sA1 ILE 51 H -0.03 0.66 -0.21 -0.55 8.25 8.12 1i4sA1 ILE 51 HA 0.19 0.02 0.48 -0.75 4.18 4.12 1i4sA1 ILE 51 HB 0.10 0.12 0.10 -0.04 1.89 2.17 1i4sA1 ILE 51 HG12 0.31 0.06 -0.01 -0.04 1.49 1.81 1i4sA1 ILE 51 HG13 0.42 -0.08 -0.05 -0.04 1.21 1.46 1i4sA1 ILE 51 HG23 0.06 -0.01 -0.22 -0.04 0.93 0.72 1i4sA1 ILE 51 HD13 0.42 0.02 -0.04 -0.04 0.88 1.23 1i4sA1 VAL 52 H 0.03 0.77 0.05 -0.55 8.24 8.54 1i4sA1 VAL 52 HA 0.04 -0.01 0.43 -0.75 4.13 3.84 1i4sA1 VAL 52 HB 0.08 0.11 0.15 -0.04 2.12 2.42 1i4sA1 VAL 52 HG13 0.07 -0.03 -0.13 -0.04 0.97 0.84 1i4sA1 VAL 52 HG23 0.03 0.00 0.02 -0.04 0.95 0.96 1i4sA1 ASP 53 H -0.04 0.64 -0.26 -0.55 8.40 8.18 1i4sA1 ASP 53 HA 0.05 -0.00 0.39 -0.75 4.63 4.31 1i4sA1 ASP 53 HB2 -0.35 0.07 0.06 -0.04 2.71 2.45 1i4sA1 ASP 53 HB3 -0.07 0.10 0.07 -0.04 2.70 2.75 1i4sA1 LEU 54 H 0.08 0.44 -0.15 -0.55 8.37 8.19 1i4sA1 LEU 54 HA 0.03 0.03 0.42 -0.75 4.35 4.08 1i4sA1 LEU 54 HB2 -0.02 0.13 0.16 -0.04 1.64 1.87 1i4sA1 LEU 54 HB3 0.05 0.06 0.11 -0.04 1.64 1.82 1i4sA1 LEU 54 HG -0.03 -0.02 -0.08 -0.04 1.64 1.47 1i4sA1 LEU 54 HD13 -0.72 -0.01 0.00 -0.04 0.93 0.16 1i4sA1 LEU 54 HD23 -0.15 -0.01 -0.03 -0.04 0.89 0.67 1i4sA1 LEU 55 H 0.06 0.68 -0.08 -0.55 8.37 8.48 1i4sA1 LEU 55 HA 0.08 0.01 0.30 -0.75 4.35 3.99 1i4sA1 LEU 55 HB2 0.05 0.19 0.10 -0.04 1.64 1.94 1i4sA1 LEU 55 HB3 0.05 0.04 0.06 -0.04 1.64 1.75 1i4sA1 LEU 55 HG 0.02 -0.00 -0.09 -0.04 1.64 1.53 1i4sA1 LEU 55 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.83 1i4sA1 LEU 55 HD23 0.08 -0.01 0.02 -0.04 0.89 0.93 1i4sA1 VAL 56 H 0.05 0.47 -0.34 -0.55 8.24 7.87 1i4sA1 VAL 56 HA 0.04 0.01 0.37 -0.75 4.13 3.79 1i4sA1 VAL 56 HB 0.03 0.16 0.12 -0.04 2.12 2.39 1i4sA1 VAL 56 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 1i4sA1 VAL 56 HG23 0.04 -0.03 0.01 -0.04 0.95 0.93 1i4sA1 GLN 57 H 0.01 0.34 -0.47 -0.55 8.47 7.81 1i4sA1 GLN 57 HA -0.14 0.08 0.71 -0.75 4.36 4.26 1i4sA1 GLN 57 HB2 -0.08 0.15 0.15 -0.04 2.15 2.33 1i4sA1 GLN 57 HB3 -0.48 -0.08 0.01 -0.04 2.02 1.42 1i4sA1 GLN 57 HG2 -0.10 -0.06 0.00 -0.04 2.40 2.20 1i4sA1 GLN 57 HG3 -0.03 0.09 -0.01 -0.04 2.39 2.40 1i4sA1 GLN 57 HE21 0.07 -0.11 -0.10 -0.04 6.97 6.78 1i4sA1 GLN 57 HE22 0.03 0.36 -0.18 -0.04 7.69 7.87 1i4sA1 TYR 58 H 0.09 0.29 -0.06 -0.55 8.29 8.05 1i4sA1 TYR 58 HA -0.02 0.19 0.84 -0.75 4.56 4.82 1i4sA1 TYR 58 HB2 -0.03 0.05 -0.02 -0.04 3.06 3.02 1i4sA1 TYR 58 HB3 -0.02 -0.04 0.05 -0.04 2.98 2.94 1i4sA1 TYR 58 HD2 -0.06 0.08 -0.00 -0.04 7.15 7.12 1i4sA1 TYR 58 HE2 -0.09 -0.04 -0.04 -0.04 6.85 6.64 1i4sA1 SER 59 H 0.06 0.27 -0.10 -0.55 8.46 8.14 1i4sA1 SER 59 HA 0.13 0.10 0.50 -0.75 4.49 4.46 1i4sA1 SER 59 HB2 0.15 -0.01 0.11 -0.04 3.95 4.17 1i4sA1 SER 59 HB3 0.08 0.01 0.04 -0.04 3.93 4.02 1i4sA1 PRO 60 HA -0.06 0.08 0.32 -0.51 4.44 4.26 1i4sA1 PRO 60 HB2 -0.23 -0.05 -0.01 -0.04 2.28 1.95 1i4sA1 PRO 60 HB3 -0.07 0.03 0.12 -0.04 2.02 2.07 1i4sA1 PRO 60 HG2 -0.32 -0.05 0.11 -0.04 2.03 1.73 1i4sA1 PRO 60 HG3 0.03 0.13 0.11 -0.04 2.03 2.26 1i4sA1 PRO 60 HD2 0.20 0.06 0.25 -0.04 3.68 4.14 1i4sA1 PRO 60 HD3 0.08 0.26 0.23 -0.04 3.65 4.17 1i4sA1 ASN 61 H -0.36 0.18 -0.30 -0.55 8.53 7.51 1i4sA1 ASN 61 HA -0.16 0.15 0.80 -0.75 4.76 4.79 1i4sA1 ASN 61 HB2 -0.25 0.05 0.04 -0.04 2.88 2.68 1i4sA1 ASN 61 HB3 -0.67 0.02 -0.13 -0.04 2.79 1.97 1i4sA1 ASN 61 HD21 -0.04 -0.06 -0.03 -0.04 7.03 6.86 1i4sA1 ASN 61 HD22 -0.71 0.08 -0.03 -0.04 7.74 7.05 1i4sA1 LYS 62 H -0.06 0.16 0.08 -0.55 8.42 8.04 1i4sA1 LYS 62 HA 0.02 0.20 0.39 -0.75 4.32 4.18 1i4sA1 LYS 62 HB2 -0.03 -0.03 0.11 -0.04 1.87 1.88 1i4sA1 LYS 62 HB3 -0.00 -0.05 0.20 -0.04 1.79 1.89 1i4sA1 LYS 62 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 1i4sA1 LYS 62 HG3 -0.01 0.08 0.04 -0.04 1.46 1.53 1i4sA1 LYS 62 HD2 -0.03 -0.02 -0.42 -0.04 1.69 1.17 1i4sA1 LYS 62 HD3 -0.05 -0.06 -0.08 -0.04 1.68 1.46 1i4sA1 LYS 62 HE2 -0.05 -0.08 -0.07 -0.04 2.99 2.75 1i4sA1 LYS 62 HE3 -0.04 0.04 0.00 -0.04 2.99 2.95 1i4sA1 ARG 63 H 0.03 0.14 -0.33 -0.55 8.46 7.74 1i4sA1 ARG 63 HA 0.03 0.22 0.85 -0.75 4.34 4.68 1i4sA1 ARG 63 HB2 0.05 0.01 0.07 -0.04 1.90 2.00 1i4sA1 ARG 63 HB3 0.04 -0.11 0.07 -0.04 1.80 1.76 1i4sA1 ARG 63 HG2 0.01 0.04 0.02 -0.04 1.67 1.70 1i4sA1 ARG 63 HG3 -0.00 0.02 -0.16 -0.04 1.67 1.49 1i4sA1 ARG 63 HD2 -0.03 -0.00 -0.02 -0.04 3.22 3.13 1i4sA1 ARG 63 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 1i4sA1 GLU 64 H 0.03 0.24 0.19 -0.55 8.60 8.51 1i4sA1 GLU 64 HA 0.04 0.11 0.44 -0.75 4.29 4.12 1i4sA1 GLU 64 HB2 0.02 0.06 0.12 -0.04 2.09 2.25 1i4sA1 GLU 64 HB3 0.02 0.04 0.18 -0.04 1.99 2.19 1i4sA1 GLU 64 HG2 0.02 0.04 -0.01 -0.04 2.34 2.34 1i4sA1 GLU 64 HG3 0.02 0.01 -0.33 -0.04 2.34 2.00 1i4sA1 GLY 65 H 0.05 0.06 -0.24 -0.55 8.43 7.75 1i4sA1 GLY 65 HA2 0.02 0.09 0.36 -0.51 4.01 3.97 1i4sA1 GLY 65 HA3 0.05 0.05 0.24 -0.51 4.01 3.84 1i4sA1 PHE 66 H 0.18 0.19 -0.32 -0.55 8.34 7.84 1i4sA1 PHE 66 HA -0.01 0.13 0.72 -0.75 4.62 4.71 1i4sA1 PHE 66 HB2 -0.01 -0.08 0.02 -0.04 3.15 3.04 1i4sA1 PHE 66 HB3 -0.01 0.08 0.03 -0.04 3.06 3.13 1i4sA1 PHE 66 HD2 -0.01 0.05 -0.07 -0.04 7.28 7.21 1i4sA1 PHE 66 HE2 -0.01 0.03 0.05 -0.04 7.38 7.41 1i4sA1 PHE 66 HZ -0.01 0.13 0.07 -0.04 7.32 7.47 1i4sA1 LEU 67 H 0.13 0.38 -0.04 -0.55 8.37 8.28 1i4sA1 LEU 67 HA 0.05 0.11 0.43 -0.75 4.35 4.19 1i4sA1 LEU 67 HB2 0.05 -0.06 0.12 -0.04 1.64 1.71 1i4sA1 LEU 67 HB3 0.05 -0.02 -0.05 -0.04 1.64 1.58 1i4sA1 LEU 67 HG 0.14 0.22 -0.09 -0.04 1.64 1.87 1i4sA1 LEU 67 HD13 0.05 -0.03 -0.26 -0.04 0.93 0.64 1i4sA1 LEU 67 HD23 0.14 0.01 -0.06 -0.04 0.89 0.95 1i4sA1 SER 68 H 0.00 0.62 0.06 -0.55 8.46 8.59 1i4sA1 SER 68 HA -0.01 -0.00 0.30 -0.75 4.49 4.02 1i4sA1 SER 68 HB2 -0.01 0.15 0.12 -0.04 3.95 4.17 1i4sA1 SER 68 HB3 -0.01 -0.04 -0.03 -0.04 3.93 3.80 1i4sA1 PRO 69 HA -0.05 0.03 0.51 -0.51 4.44 4.42 1i4sA1 PRO 69 HB2 -0.12 0.02 -0.06 -0.04 2.28 2.07 1i4sA1 PRO 69 HB3 -0.07 -0.00 0.08 -0.04 2.02 1.99 1i4sA1 PRO 69 HG2 -0.20 0.14 -0.00 -0.04 2.03 1.93 1i4sA1 PRO 69 HG3 -0.08 0.10 0.08 -0.04 2.03 2.08 1i4sA1 PRO 69 HD2 -0.07 0.01 -0.59 -0.04 3.68 2.99 1i4sA1 PRO 69 HD3 -0.04 0.09 0.03 -0.04 3.65 3.69 1i4sA1 LEU 70 H -0.18 0.34 -0.28 -0.55 8.37 7.71 1i4sA1 LEU 70 HA -0.11 0.01 0.45 -0.75 4.35 3.95 1i4sA1 LEU 70 HB2 -0.32 0.24 0.20 -0.04 1.64 1.72 1i4sA1 LEU 70 HB3 -0.10 0.03 0.02 -0.04 1.64 1.55 1i4sA1 LEU 70 HG -0.24 -0.09 -0.06 -0.04 1.64 1.21 1i4sA1 LEU 70 HD13 -0.18 0.03 0.04 -0.04 0.93 0.78 1i4sA1 LEU 70 HD23 -0.05 0.00 -0.11 -0.04 0.89 0.69 1i4sA1 LYS 71 H -0.05 1.03 0.06 -0.55 8.42 8.90 1i4sA1 LYS 71 HA -0.04 0.01 0.36 -0.75 4.32 3.91 1i4sA1 LYS 71 HB2 -0.01 0.02 -0.02 -0.04 1.87 1.82 1i4sA1 LYS 71 HB3 -0.02 0.09 0.10 -0.04 1.79 1.91 1i4sA1 LYS 71 HG2 -0.02 -0.02 -0.26 -0.04 1.46 1.11 1i4sA1 LYS 71 HG3 -0.00 -0.01 -0.06 -0.04 1.46 1.35 1i4sA1 LYS 71 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 1i4sA1 LYS 71 HD3 -0.00 -0.02 -0.06 -0.04 1.68 1.56 1i4sA1 LYS 71 HE2 -0.00 0.00 -0.06 -0.04 2.99 2.89 1i4sA1 LYS 71 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.86 1i4sA1 ALA 72 H -0.04 0.70 -0.19 -0.55 8.40 8.32 1i4sA1 ALA 72 HA -0.05 -0.04 0.33 -0.75 4.34 3.82 1i4sA1 ALA 72 HB3 -0.03 0.06 0.13 -0.04 1.41 1.53 1i4sA1 TYR 73 H 0.03 0.49 -0.23 -0.55 8.29 8.02 1i4sA1 TYR 73 HA -0.11 -0.06 0.60 -0.75 4.56 4.23 1i4sA1 TYR 73 HB2 -0.12 -0.09 0.10 -0.04 3.06 2.91 1i4sA1 TYR 73 HB3 -0.17 0.18 0.16 -0.04 2.98 3.11 1i4sA1 TYR 73 HD2 -0.19 0.00 -0.03 -0.04 7.15 6.88 1i4sA1 TYR 73 HE2 -0.17 -0.04 -0.04 -0.04 6.85 6.56 1i4sA1 LEU 74 H -0.15 0.61 -0.07 -0.55 8.37 8.21 1i4sA1 LEU 74 HA -0.95 -0.01 0.31 -0.75 4.35 2.95 1i4sA1 LEU 74 HB2 -0.13 0.08 0.08 -0.04 1.64 1.63 1i4sA1 LEU 74 HB3 -0.15 -0.07 0.09 -0.04 1.64 1.46 1i4sA1 LEU 74 HG -0.15 0.08 -0.01 -0.04 1.64 1.52 1i4sA1 LEU 74 HD13 -0.06 -0.01 -0.11 -0.04 0.93 0.71 1i4sA1 LEU 74 HD23 -0.69 -0.02 0.00 -0.04 0.89 0.15 1i4sA1 ILE 75 H -0.23 0.30 -0.57 -0.55 8.25 7.20 1i4sA1 ILE 75 HA -0.39 0.20 0.95 -0.75 4.18 4.19 1i4sA1 ILE 75 HB -0.13 -0.08 0.15 -0.04 1.89 1.78 1i4sA1 ILE 75 HG12 -0.10 0.25 -0.06 -0.04 1.49 1.53 1i4sA1 ILE 75 HG13 -0.15 -0.04 -0.19 -0.04 1.21 0.78 1i4sA1 ILE 75 HG23 0.03 0.01 -0.14 -0.04 0.93 0.79 1i4sA1 ILE 75 HD13 -0.04 -0.04 -0.06 -0.04 0.88 0.70 1i4sA1 SER 76 H -0.40 0.48 -0.16 -0.55 8.46 7.84 1i4sA1 SER 76 HA -0.26 0.11 0.53 -0.75 4.49 4.12 1i4sA1 SER 76 HB2 -0.12 -0.14 0.22 -0.04 3.95 3.88 1i4sA1 SER 76 HB3 -0.18 0.31 0.30 -0.04 3.93 4.32 1i4sA1 GLU 77 H -0.13 0.17 0.20 -0.55 8.60 8.29 1i4sA1 GLU 77 HA -0.06 0.12 0.47 -0.75 4.29 4.07 1i4sA1 GLU 77 HB2 -0.02 0.06 0.14 -0.04 2.09 2.22 1i4sA1 GLU 77 HB3 -0.03 -0.02 0.10 -0.04 1.99 2.00 1i4sA1 GLU 77 HG2 -0.01 0.01 -0.28 -0.04 2.34 2.02 1i4sA1 GLU 77 HG3 0.02 0.05 -0.01 -0.04 2.34 2.36 1i4sA1 GLU 78 H -0.07 0.10 -0.09 -0.55 8.60 8.00 1i4sA1 GLU 78 HA -0.02 0.07 0.39 -0.75 4.29 3.98 1i4sA1 GLU 78 HB2 0.05 0.04 0.07 -0.04 2.09 2.21 1i4sA1 GLU 78 HB3 0.07 0.08 -0.00 -0.04 1.99 2.10 1i4sA1 GLU 78 HG2 0.05 0.08 0.02 -0.04 2.34 2.45 1i4sA1 GLU 78 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 1i4sA1 PHE 79 H -0.14 0.12 -0.25 -0.55 8.34 7.52 1i4sA1 PHE 79 HA -0.18 0.09 0.46 -0.75 4.62 4.23 1i4sA1 PHE 79 HB2 -0.98 0.09 0.07 -0.04 3.15 2.29 1i4sA1 PHE 79 HB3 -0.47 0.10 0.00 -0.04 3.06 2.64 1i4sA1 PHE 79 HD2 -0.06 0.11 -0.03 -0.04 7.28 7.25 1i4sA1 PHE 79 HE2 0.05 0.04 -0.04 -0.04 7.38 7.38 1i4sA1 PHE 79 HZ 0.01 -0.02 -0.28 -0.04 7.32 6.98 1i4sA1 PHE 80 H -0.14 0.65 -0.15 -0.55 8.34 8.15 1i4sA1 PHE 80 HA -0.70 0.06 0.31 -0.75 4.62 3.53 1i4sA1 PHE 80 HB2 -0.16 0.02 0.10 -0.04 3.15 3.07 1i4sA1 PHE 80 HB3 -0.35 -0.08 -0.03 -0.04 3.06 2.55 1i4sA1 PHE 80 HD2 -0.05 -0.08 -0.09 -0.04 7.28 7.02 1i4sA1 PHE 80 HE2 0.16 0.04 0.00 -0.04 7.38 7.54 1i4sA1 PHE 80 HZ 0.09 -0.04 -0.01 -0.04 7.32 7.32 1i4sA1 ASN 81 H -0.11 0.37 -0.61 -0.55 8.53 7.62 1i4sA1 ASN 81 HA -0.16 -0.03 0.43 -0.75 4.76 4.24 1i4sA1 ASN 81 HB2 -0.07 0.16 0.19 -0.04 2.88 3.12 1i4sA1 ASN 81 HB3 -0.08 -0.04 -0.03 -0.04 2.79 2.60 1i4sA1 ASN 81 HD21 -0.01 0.20 0.01 -0.04 7.03 7.19 1i4sA1 ASN 81 HD22 -0.03 0.66 0.01 -0.04 7.74 8.34 1i4sA1 LEU 82 H -0.22 0.42 -0.16 -0.55 8.37 7.86 1i4sA1 LEU 82 HA -0.13 -0.01 0.49 -0.75 4.35 3.94 1i4sA1 LEU 82 HB2 -0.10 0.09 0.22 -0.04 1.64 1.81 1i4sA1 LEU 82 HB3 -0.42 0.13 0.15 -0.04 1.64 1.47 1i4sA1 LEU 82 HG 0.06 -0.00 0.03 -0.04 1.64 1.68 1i4sA1 LEU 82 HD13 -0.07 -0.00 -0.07 -0.04 0.93 0.74 1i4sA1 LEU 82 HD23 -0.02 -0.02 0.06 -0.04 0.89 0.87 1i4sA1 LEU 83 H -0.62 0.49 -0.16 -0.55 8.37 7.54 1i4sA1 LEU 83 HA -0.37 0.09 0.52 -0.75 4.35 3.84 1i4sA1 LEU 83 HB2 -1.13 0.05 0.09 -0.04 1.64 0.61 1i4sA1 LEU 83 HB3 -1.38 -0.02 -0.00 -0.04 1.64 0.20 1i4sA1 LEU 83 HG -1.35 0.11 -0.04 -0.04 1.64 0.32 1i4sA1 LEU 83 HD13 -0.49 -0.01 -0.07 -0.04 0.93 0.32 1i4sA1 LEU 83 HD23 -0.39 -0.00 -0.04 -0.04 0.89 0.42 1i4sA1 ALA 84 H -0.53 0.60 -0.12 -0.55 8.40 7.80 1i4sA1 ALA 84 HA 0.07 0.04 0.45 -0.75 4.34 4.16 1i4sA1 ALA 84 HB3 -0.12 -0.01 0.10 -0.04 1.41 1.34 1i4sA1 GLN 85 H -0.12 0.45 -0.36 -0.55 8.47 7.89 1i4sA1 GLN 85 HA -0.01 -0.08 0.39 -0.75 4.36 3.90 1i4sA1 GLN 85 HB2 -0.05 0.25 0.14 -0.04 2.15 2.45 1i4sA1 GLN 85 HB3 -0.01 -0.01 -0.03 -0.04 2.02 1.93 1i4sA1 GLN 85 HG2 -0.08 -0.10 0.06 -0.04 2.40 2.24 1i4sA1 GLN 85 HG3 -0.10 0.27 0.15 -0.04 2.39 2.67 1i4sA1 GLN 85 HE21 -0.03 -0.01 0.01 -0.04 6.97 6.89 1i4sA1 GLN 85 HE22 -0.05 -0.05 0.00 -0.04 7.69 7.55 1i4sA1 LYS 86 H 0.03 0.30 -0.22 -0.55 8.42 7.98 1i4sA1 LYS 86 HA 0.07 0.01 0.37 -0.75 4.32 4.01 1i4sA1 LYS 86 HB2 0.24 0.07 0.00 -0.04 1.87 2.14 1i4sA1 LYS 86 HB3 0.11 -0.01 0.12 -0.04 1.79 1.97 1i4sA1 LYS 86 HG2 0.04 0.17 0.15 -0.04 1.46 1.78 1i4sA1 LYS 86 HG3 0.15 -0.01 0.12 -0.04 1.46 1.68 1i4sA1 LYS 86 HD2 0.04 -0.02 0.06 -0.04 1.69 1.74 1i4sA1 LYS 86 HD3 0.02 -0.15 0.03 -0.04 1.68 1.54 1i4sA1 LYS 86 HE2 -0.07 0.63 0.20 -0.04 2.99 3.71 1i4sA1 LYS 86 HE3 -0.00 -0.08 0.04 -0.04 2.99 2.91 1i4sA1 LEU 87 H 0.14 0.28 -0.44 -0.55 8.37 7.81 1i4sA1 LEU 87 HA 0.09 0.14 0.74 -0.75 4.35 4.57 1i4sA1 LEU 87 HB2 0.16 -0.05 0.08 -0.04 1.64 1.79 1i4sA1 LEU 87 HB3 0.03 -0.09 0.01 -0.04 1.64 1.54 1i4sA1 LEU 87 HG 0.35 0.06 -0.08 -0.04 1.64 1.93 1i4sA1 LEU 87 HD13 0.41 -0.04 -0.04 -0.04 0.93 1.23 1i4sA1 LEU 87 HD23 0.11 0.02 -0.18 -0.04 0.89 0.80 1i4sA1 GLU 88 H 0.14 0.44 0.09 -0.55 8.60 8.72 1i4sA1 GLU 88 HA 0.23 -0.07 0.34 -0.75 4.29 4.04 1i4sA1 GLU 88 HB2 0.45 -0.14 0.17 -0.04 2.09 2.53 1i4sA1 GLU 88 HB3 0.21 0.23 0.02 -0.04 1.99 2.40 1i4sA1 GLU 88 HG2 0.27 0.38 -0.13 -0.04 2.34 2.81 1i4sA1 GLU 88 HG3 0.31 -0.19 0.21 -0.04 2.34 2.64 1i4sA1 LEU 89 H 0.19 0.26 -0.08 -0.55 8.37 8.19 1i4sA1 LEU 89 HA 0.24 0.10 0.22 -0.75 4.35 4.16 1i4sA1 LEU 89 HB2 0.14 -0.02 0.04 -0.04 1.64 1.76 1i4sA1 LEU 89 HB3 0.13 -0.03 -0.06 -0.04 1.64 1.63 1i4sA1 LEU 89 HG 0.15 0.06 0.01 -0.04 1.64 1.82 1i4sA1 LEU 89 HD13 0.18 -0.00 -0.08 -0.04 0.93 0.98 1i4sA1 LEU 89 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 1i4sA1 HIS 90 H 0.52 0.10 -0.55 -0.55 8.41 7.94 1i4sA1 HIS 90 HA 0.05 0.01 0.30 -0.75 4.63 4.24 1i4sA1 HIS 90 HB2 0.01 -0.00 0.09 -0.04 3.26 3.32 1i4sA1 HIS 90 HB3 0.03 -0.05 0.03 -0.04 3.20 3.16 1i4sA1 HIS 90 HD2 0.00 -0.03 -0.06 -0.04 6.97 6.83 1i4sA1 HIS 90 HE1 0.04 0.07 0.02 -0.04 7.75 7.84 1i4sA1 LYS 91 H -0.02 0.49 -0.38 -0.55 8.42 7.96 1i4sA1 LYS 91 HA -0.34 0.09 0.67 -0.75 4.32 3.98 1i4sA1 LYS 91 HB2 -0.31 0.22 0.14 -0.04 1.87 1.88 1i4sA1 LYS 91 HB3 -1.04 0.02 -0.04 -0.04 1.79 0.69 1i4sA1 LYS 91 HG2 -0.37 0.03 0.05 -0.04 1.46 1.13 1i4sA1 LYS 91 HG3 -0.36 -0.04 0.07 -0.04 1.46 1.09 1i4sA1 LYS 91 HD2 -0.28 0.09 0.04 -0.04 1.69 1.50 1i4sA1 LYS 91 HD3 -0.19 -0.01 0.01 -0.04 1.68 1.45 1i4sA1 LYS 91 HE2 -0.69 0.01 -0.15 -0.04 2.99 2.12 1i4sA1 LYS 91 HE3 -1.40 -0.05 -0.07 -0.04 2.99 1.44 1i4sA1 PHE 92 H 0.22 0.47 -0.04 -0.55 8.34 8.44 1i4sA1 PHE 92 HA -0.05 0.20 0.98 -0.75 4.62 4.99 1i4sA1 PHE 92 HB2 -0.04 0.03 0.02 -0.04 3.15 3.12 1i4sA1 PHE 92 HB3 -0.06 -0.10 0.10 -0.04 3.06 2.96 1i4sA1 PHE 92 HD2 -0.03 -0.10 -0.02 -0.04 7.28 7.09 1i4sA1 PHE 92 HE2 -0.02 0.05 0.02 -0.04 7.38 7.39 1i4sA1 PHE 92 HZ -0.01 0.06 -0.12 -0.04 7.32 7.20 1i4sA1 ILE 93 H 0.09 0.16 -0.02 -0.55 8.25 7.93 1i4sA1 ILE 93 HA 0.06 0.18 0.65 -0.75 4.18 4.32 1i4sA1 ILE 93 HB 0.07 -0.02 0.07 -0.04 1.89 1.97 1i4sA1 ILE 93 HG12 0.08 -0.02 -0.03 -0.04 1.49 1.48 1i4sA1 ILE 93 HG13 0.08 -0.00 -0.01 -0.04 1.21 1.24 1i4sA1 ILE 93 HG23 0.10 -0.01 -0.25 -0.04 0.93 0.72 1i4sA1 ILE 93 HD13 0.09 -0.00 -0.24 -0.04 0.88 0.69 1i4sA1 ARG 94 H -0.02 0.62 0.34 -0.55 8.46 8.84 1i4sA1 ARG 94 HA -0.09 0.19 0.97 -0.75 4.34 4.66 1i4sA1 ARG 94 HB2 -0.78 -0.10 0.17 -0.04 1.90 1.15 1i4sA1 ARG 94 HB3 -0.90 0.02 0.06 -0.04 1.80 0.94 1i4sA1 ARG 94 HG2 -0.17 0.12 -0.29 -0.04 1.67 1.29 1i4sA1 ARG 94 HG3 -0.18 0.05 -0.02 -0.04 1.67 1.48 1i4sA1 ARG 94 HD2 -0.57 -0.02 -0.01 -0.04 3.22 2.57 1i4sA1 ARG 94 HD3 -0.17 -0.01 -0.03 -0.04 3.22 2.97 1i4sA1 ILE 95 H 0.09 0.35 0.13 -0.55 8.25 8.27 1i4sA1 ILE 95 HA 0.24 -0.01 0.80 -0.75 4.18 4.46 1i4sA1 ILE 95 HB 0.11 0.01 -0.13 -0.04 1.89 1.83 1i4sA1 ILE 95 HG12 0.02 0.08 -0.42 -0.04 1.49 1.13 1i4sA1 ILE 95 HG13 0.10 -0.29 -0.01 -0.04 1.21 0.97 1i4sA1 ILE 95 HG23 0.04 0.03 -0.19 -0.04 0.93 0.76 1i4sA1 ILE 95 HD13 -0.35 0.01 -0.12 -0.04 0.88 0.37 1i4sA1 LYS 96 H 0.16 -0.05 -0.14 -0.55 8.42 7.83 1i4sA1 LYS 96 HA 0.09 0.27 0.78 -0.75 4.32 4.70 1i4sA1 LYS 96 HB2 0.05 0.21 -0.30 -0.04 1.87 1.78 1i4sA1 LYS 96 HB3 0.06 -0.25 0.09 -0.04 1.79 1.65 1i4sA1 LYS 96 HG2 0.02 -0.04 -0.12 -0.04 1.46 1.28 1i4sA1 LYS 96 HG3 -0.01 0.03 0.00 -0.04 1.46 1.44 1i4sA1 LYS 96 HD2 0.00 -0.02 0.09 -0.04 1.69 1.72 1i4sA1 LYS 96 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60 1i4sA1 LYS 96 HE2 -0.06 -0.03 0.04 -0.04 2.99 2.90 1i4sA1 LYS 96 HE3 -0.05 0.23 0.11 -0.04 2.99 3.24 1i4sA1 ARG 97 H 0.05 0.09 0.08 -0.55 8.46 8.12 1i4sA1 ARG 97 HA 0.02 0.05 0.24 -0.75 4.34 3.89 1i4sA1 ARG 97 HB2 0.04 -0.04 0.10 -0.04 1.90 1.95 1i4sA1 ARG 97 HB3 0.02 0.07 -0.06 -0.04 1.80 1.79 1i4sA1 ARG 97 HG2 0.01 0.05 0.02 -0.04 1.67 1.72 1i4sA1 ARG 97 HG3 0.02 0.02 0.05 -0.04 1.67 1.71 1i4sA1 ARG 97 HD2 0.04 -0.09 0.12 -0.04 3.22 3.24 1i4sA1 ARG 97 HD3 0.03 -0.01 0.05 -0.04 3.22 3.25 1i4sA1 GLY 98 H 0.02 0.14 0.17 -0.55 8.43 8.21 1i4sA1 GLY 98 HA2 0.01 0.05 0.24 -0.51 4.01 3.80 1i4sA1 GLY 98 HA3 0.01 0.03 0.41 -0.51 4.01 3.96 1i4sA1 LYS 99 H -0.00 0.22 0.05 -0.55 8.42 8.13 1i4sA1 LYS 99 HA -0.00 0.05 0.60 -0.75 4.32 4.21 1i4sA1 LYS 99 HB2 0.01 0.08 -0.09 -0.04 1.87 1.82 1i4sA1 LYS 99 HB3 -0.01 0.09 0.08 -0.04 1.79 1.92 1i4sA1 LYS 99 HG2 -0.01 -0.04 0.06 -0.04 1.46 1.43 1i4sA1 LYS 99 HG3 -0.00 -0.08 -0.04 -0.04 1.46 1.29 1i4sA1 LYS 99 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 1i4sA1 LYS 99 HD3 0.01 0.05 -0.00 -0.04 1.68 1.70 1i4sA1 LYS 99 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 1i4sA1 LYS 99 HE3 0.04 -0.04 -0.01 -0.04 2.99 2.95 1i4sA1 ILE 100 H -0.00 0.15 0.01 -0.55 8.25 7.86 1i4sA1 ILE 100 HA -0.05 0.09 0.45 -0.75 4.18 3.92 1i4sA1 ILE 100 HB 0.01 0.00 0.07 -0.04 1.89 1.93 1i4sA1 ILE 100 HG12 0.02 -0.03 0.01 -0.04 1.49 1.45 1i4sA1 ILE 100 HG13 0.04 0.10 0.01 -0.04 1.21 1.32 1i4sA1 ILE 100 HG23 0.02 0.01 0.02 -0.04 0.93 0.94 1i4sA1 ILE 100 HD13 0.05 0.00 -0.05 -0.04 0.88 0.84 1i4sA1 ASN 101 H 0.00 0.06 -0.04 -0.55 8.53 8.00 1i4sA1 ASN 101 HA 0.00 0.05 0.37 -0.75 4.76 4.43 1i4sA1 ASN 101 HB2 0.00 0.31 -0.11 -0.04 2.88 3.04 1i4sA1 ASN 101 HB3 0.02 -0.25 0.07 -0.04 2.79 2.59 1i4sA1 ASN 101 HD21 0.02 0.07 -0.05 -0.04 7.03 7.02 1i4sA1 ASN 101 HD22 0.02 -0.05 -0.04 -0.04 7.74 7.63 1i4sA1 GLU 102 H 0.01 0.13 0.18 -0.55 8.60 8.37 1i4sA1 GLU 102 HA -0.00 0.19 0.48 -0.75 4.29 4.20 1i4sA1 GLU 102 HB2 -0.00 -0.00 0.03 -0.04 2.09 2.08 1i4sA1 GLU 102 HB3 -0.01 0.08 0.04 -0.04 1.99 2.05 1i4sA1 GLU 102 HG2 -0.02 0.06 -0.07 -0.04 2.34 2.27 1i4sA1 GLU 102 HG3 -0.01 -0.08 0.02 -0.04 2.34 2.23 1i4sA1 THR 103 H 0.02 0.04 0.06 -0.55 8.28 7.86 1i4sA1 THR 103 HA 0.04 0.12 0.61 -0.75 4.39 4.41 1i4sA1 THR 103 HB 0.04 0.05 0.11 -0.04 4.32 4.48 1i4sA1 THR 103 HG23 0.03 -0.00 0.08 -0.04 1.22 1.29 1i4sA1 ILE 104 H 0.04 0.16 -0.33 -0.55 8.25 7.57 1i4sA1 ILE 104 HA 0.11 0.03 0.51 -0.75 4.18 4.07 1i4sA1 ILE 104 HB 0.01 0.58 0.29 -0.04 1.89 2.73 1i4sA1 ILE 104 HG12 0.04 -0.11 0.05 -0.04 1.49 1.43 1i4sA1 ILE 104 HG13 0.10 -0.12 -0.01 -0.04 1.21 1.13 1i4sA1 ILE 104 HG23 0.06 -0.04 -0.11 -0.04 0.93 0.79 1i4sA1 ILE 104 HD13 -0.17 -0.07 0.03 -0.04 0.88 0.63 1i4sA1 ILE 105 H 0.03 0.33 -0.14 -0.55 8.25 7.92 1i4sA1 ILE 105 HA 0.04 0.02 0.33 -0.75 4.18 3.81 1i4sA1 ILE 105 HB 0.01 0.11 0.10 -0.04 1.89 2.07 1i4sA1 ILE 105 HG12 0.06 -0.06 -0.03 -0.04 1.49 1.42 1i4sA1 ILE 105 HG13 0.03 0.15 0.06 -0.04 1.21 1.41 1i4sA1 ILE 105 HG23 0.00 -0.00 -0.16 -0.04 0.93 0.73 1i4sA1 ILE 105 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.76 1i4sA1 GLY 106 H 0.05 0.35 -0.41 -0.55 8.43 7.87 1i4sA1 GLY 106 HA2 0.16 0.06 0.46 -0.51 4.01 4.18 1i4sA1 GLY 106 HA3 0.16 0.05 0.26 -0.51 4.01 3.96 1i4sA1 ASP 107 H 0.03 0.45 -0.13 -0.55 8.40 8.21 1i4sA1 ASP 107 HA 0.06 0.02 0.42 -0.75 4.63 4.37 1i4sA1 ASP 107 HB2 -0.22 0.17 0.28 -0.04 2.71 2.90 1i4sA1 ASP 107 HB3 -0.29 -0.08 0.01 -0.04 2.70 2.29 1i4sA1 VAL 108 H -0.22 0.63 -0.05 -0.55 8.24 8.05 1i4sA1 VAL 108 HA -0.33 0.11 0.39 -0.75 4.13 3.54 1i4sA1 VAL 108 HB -0.04 0.05 0.06 -0.04 2.12 2.15 1i4sA1 VAL 108 HG13 -0.01 0.02 -0.24 -0.04 0.97 0.70 1i4sA1 VAL 108 HG23 -0.16 0.04 -0.04 -0.04 0.95 0.75 1i4sA1 PHE 109 H 0.13 0.55 -0.23 -0.55 8.34 8.24 1i4sA1 PHE 109 HA -0.01 0.00 0.46 -0.75 4.62 4.31 1i4sA1 PHE 109 HB2 -0.04 0.06 0.13 -0.04 3.15 3.26 1i4sA1 PHE 109 HB3 -0.07 0.07 0.16 -0.04 3.06 3.18 1i4sA1 PHE 109 HD2 -0.39 -0.01 -0.09 -0.04 7.28 6.75 1i4sA1 PHE 109 HE2 -0.37 0.04 -0.12 -0.04 7.38 6.90 1i4sA1 PHE 109 HZ -0.87 0.03 -0.07 -0.04 7.32 6.37 1i4sA1 GLU 110 H 0.12 0.58 -0.26 -0.55 8.60 8.49 1i4sA1 GLU 110 HA -0.01 0.05 0.47 -0.75 4.29 4.05 1i4sA1 GLU 110 HB2 0.09 0.14 0.16 -0.04 2.09 2.44 1i4sA1 GLU 110 HB3 0.07 -0.12 -0.21 -0.04 1.99 1.69 1i4sA1 GLU 110 HG2 0.20 -0.00 -0.05 -0.04 2.34 2.45 1i4sA1 GLU 110 HG3 0.21 0.07 0.04 -0.04 2.34 2.62 1i4sA1 ALA 111 H -0.02 0.59 -0.06 -0.55 8.40 8.37 1i4sA1 ALA 111 HA 0.07 -0.03 0.00 -0.75 4.34 3.63 1i4sA1 ALA 111 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 1i4sA1 LEU 112 H -0.09 0.88 -0.15 -0.55 8.37 8.47 1i4sA1 LEU 112 HA -0.11 -0.06 0.37 -0.75 4.35 3.80 1i4sA1 LEU 112 HB2 -0.18 0.09 0.07 -0.04 1.64 1.57 1i4sA1 LEU 112 HB3 -0.41 0.19 0.13 -0.04 1.64 1.51 1i4sA1 LEU 112 HG -0.73 -0.02 -0.23 -0.04 1.64 0.62 1i4sA1 LEU 112 HD13 -0.21 -0.03 -0.02 -0.04 0.93 0.63 1i4sA1 LEU 112 HD23 -0.31 0.01 -0.06 -0.04 0.89 0.49 1i4sA1 TRP 113 H -0.02 0.48 -0.26 -0.55 7.97 7.62 1i4sA1 TRP 113 HA -0.01 0.04 0.45 -0.75 4.62 4.34 1i4sA1 TRP 113 HB2 -0.20 0.14 0.16 -0.04 3.23 3.28 1i4sA1 TRP 113 HB3 -0.06 -0.06 0.00 -0.04 3.23 3.07 1i4sA1 TRP 113 HD1 -1.06 0.27 0.05 -0.04 7.22 6.44 1i4sA1 TRP 113 HE1 -0.54 0.01 -0.04 -0.04 10.20 9.59 1i4sA1 TRP 113 HE3 0.09 -0.11 0.02 -0.04 7.59 7.55 1i4sA1 TRP 113 HZ2 0.16 0.06 -0.05 -0.04 7.44 7.58 1i4sA1 TRP 113 HZ3 -0.09 -0.01 -0.04 -0.04 7.13 6.94 1i4sA1 TRP 113 HH2 -0.12 0.14 -0.28 -0.04 7.19 6.88 1i4sA1 ALA 114 H 0.12 0.51 -0.11 -0.55 8.40 8.37 1i4sA1 ALA 114 HA 0.18 -0.00 0.52 -0.75 4.34 4.29 1i4sA1 ALA 114 HB3 0.10 0.01 0.13 -0.04 1.41 1.61 1i4sA1 ALA 115 H 0.09 0.48 -0.41 -0.55 8.40 8.01 1i4sA1 ALA 115 HA 0.15 -0.02 0.47 -0.75 4.34 4.18 1i4sA1 ALA 115 HB3 0.22 0.03 -0.04 -0.04 1.41 1.58 1i4sA1 VAL 116 H 0.04 0.58 -0.05 -0.55 8.24 8.25 1i4sA1 VAL 116 HA -0.52 -0.00 0.40 -0.75 4.13 3.26 1i4sA1 VAL 116 HB -0.04 0.09 0.12 -0.04 2.12 2.24 1i4sA1 VAL 116 HG13 -0.55 -0.00 -0.16 -0.04 0.97 0.21 1i4sA1 VAL 116 HG23 -0.38 0.08 -0.02 -0.04 0.95 0.59 1i4sA1 TYR 117 H 0.24 0.60 -0.22 -0.55 8.29 8.35 1i4sA1 TYR 117 HA 0.09 0.02 0.33 -0.75 4.56 4.25 1i4sA1 TYR 117 HB2 0.14 0.09 0.07 -0.04 3.06 3.32 1i4sA1 TYR 117 HB3 0.07 0.13 0.14 -0.04 2.98 3.28 1i4sA1 TYR 117 HD2 0.08 0.04 -0.18 -0.04 7.15 7.05 1i4sA1 TYR 117 HE2 0.04 0.01 -0.26 -0.04 6.85 6.60 1i4sA1 ILE 118 H 0.07 0.54 -0.18 -0.55 8.25 8.13 1i4sA1 ILE 118 HA -0.29 -0.00 0.41 -0.75 4.18 3.53 1i4sA1 ILE 118 HB 0.02 0.04 0.16 -0.04 1.89 2.06 1i4sA1 ILE 118 HG12 -0.03 -0.06 0.04 -0.04 1.49 1.40 1i4sA1 ILE 118 HG13 0.10 0.48 0.18 -0.04 1.21 1.93 1i4sA1 ILE 118 HG23 -0.04 -0.01 -0.04 -0.04 0.93 0.80 1i4sA1 ILE 118 HD13 0.06 -0.03 -0.01 -0.04 0.88 0.86 1i4sA1 ASP 119 H -0.04 0.68 -0.04 -0.55 8.40 8.45 1i4sA1 ASP 119 HA -0.03 -0.01 0.48 -0.75 4.63 4.32 1i4sA1 ASP 119 HB2 -0.02 -0.04 0.17 -0.04 2.71 2.78 1i4sA1 ASP 119 HB3 -0.40 0.17 0.09 -0.04 2.70 2.53 1i4sA1 SER 120 H -0.09 0.26 -0.78 -0.55 8.46 7.31 1i4sA1 SER 120 HA -0.06 0.11 0.67 -0.75 4.49 4.46 1i4sA1 SER 120 HB2 -0.12 -0.07 0.11 -0.04 3.95 3.83 1i4sA1 SER 120 HB3 0.01 0.33 0.10 -0.04 3.93 4.32 1i4sA1 GLY 121 H -0.11 0.45 -0.22 -0.55 8.43 8.01 1i4sA1 GLY 121 HA2 -0.09 0.03 0.32 -0.51 4.01 3.75 1i4sA1 GLY 121 HA3 -0.08 0.11 0.69 -0.51 4.01 4.22 1i4sA1 ARG 122 H -0.27 0.29 0.25 -0.55 8.46 8.17 1i4sA1 ARG 122 HA -1.19 -0.00 0.12 -0.75 4.34 2.50 1i4sA1 ARG 122 HB2 -0.19 0.15 -0.24 -0.04 1.90 1.58 1i4sA1 ARG 122 HB3 -0.27 -0.05 0.19 -0.04 1.80 1.63 1i4sA1 ARG 122 HG2 -0.81 -0.03 -0.05 -0.04 1.67 0.74 1i4sA1 ARG 122 HG3 -0.29 -0.00 -0.04 -0.04 1.67 1.30 1i4sA1 ARG 122 HD2 -0.10 0.01 -0.03 -0.04 3.22 3.06 1i4sA1 ARG 122 HD3 -0.10 0.01 0.00 -0.04 3.22 3.09 1i4sA1 ASP 123 H 0.01 0.20 -0.38 -0.55 8.40 7.67 1i4sA1 ASP 123 HA 0.13 0.13 0.75 -0.75 4.63 4.88 1i4sA1 ASP 123 HB2 0.01 0.20 -0.05 -0.04 2.71 2.83 1i4sA1 ASP 123 HB3 0.07 0.04 0.08 -0.04 2.70 2.86 1i4sA1 ALA 124 H 0.25 0.27 0.13 -0.55 8.40 8.51 1i4sA1 ALA 124 HA 0.33 0.10 0.34 -0.75 4.34 4.36 1i4sA1 ALA 124 HB3 0.22 0.04 0.04 -0.04 1.41 1.66 1i4sA1 ASN 125 H 0.14 0.11 -0.05 -0.55 8.53 8.18 1i4sA1 ASN 125 HA 0.01 0.12 0.43 -0.75 4.76 4.57 1i4sA1 ASN 125 HB2 0.09 -0.03 0.09 -0.04 2.88 2.99 1i4sA1 ASN 125 HB3 0.05 0.08 0.01 -0.04 2.79 2.88 1i4sA1 ASN 125 HD21 0.06 0.05 0.03 -0.04 7.03 7.13 1i4sA1 ASN 125 HD22 0.07 0.02 0.04 -0.04 7.74 7.82 1i4sA1 PHE 126 H 0.21 0.09 -0.20 -0.55 8.34 7.90 1i4sA1 PHE 126 HA -0.02 0.08 0.33 -0.75 4.62 4.25 1i4sA1 PHE 126 HB2 0.02 0.01 0.07 -0.04 3.15 3.21 1i4sA1 PHE 126 HB3 0.03 0.03 0.06 -0.04 3.06 3.14 1i4sA1 PHE 126 HD2 -0.00 -0.01 -0.08 -0.04 7.28 7.14 1i4sA1 PHE 126 HE2 -0.16 0.02 -0.06 -0.04 7.38 7.13 1i4sA1 PHE 126 HZ 0.34 0.03 -0.04 -0.04 7.32 7.61 1i4sA1 THR 127 H 0.22 0.37 -0.26 -0.55 8.28 8.06 1i4sA1 THR 127 HA -0.10 0.05 0.36 -0.75 4.39 3.95 1i4sA1 THR 127 HB 0.30 0.04 0.08 -0.04 4.32 4.69 1i4sA1 THR 127 HG23 0.46 -0.02 -0.09 -0.04 1.22 1.53 1i4sA1 ARG 128 H -0.31 0.73 -0.18 -0.55 8.46 8.14 1i4sA1 ARG 128 HA -2.32 -0.01 0.44 -0.75 4.34 1.69 1i4sA1 ARG 128 HB2 -0.65 0.01 0.11 -0.04 1.90 1.33 1i4sA1 ARG 128 HB3 -0.43 0.07 0.25 -0.04 1.80 1.65 1i4sA1 ARG 128 HG2 -1.29 -0.01 -0.32 -0.04 1.67 0.01 1i4sA1 ARG 128 HG3 -1.29 -0.04 0.02 -0.04 1.67 0.32 1i4sA1 ARG 128 HD2 -0.18 0.02 -0.06 -0.04 3.22 2.96 1i4sA1 ARG 128 HD3 -0.22 -0.03 -0.05 -0.04 3.22 2.88 1i4sA1 GLU 129 H -0.36 0.77 -0.02 -0.55 8.60 8.44 1i4sA1 GLU 129 HA -0.24 -0.02 0.44 -0.75 4.29 3.71 1i4sA1 GLU 129 HB2 -0.17 0.09 0.12 -0.04 2.09 2.09 1i4sA1 GLU 129 HB3 -0.09 -0.03 0.05 -0.04 1.99 1.87 1i4sA1 GLU 129 HG2 -0.11 0.17 0.07 -0.04 2.34 2.43 1i4sA1 GLU 129 HG3 -0.02 -0.05 -0.01 -0.04 2.34 2.21 1i4sA1 LEU 130 H -0.40 0.48 -0.29 -0.55 8.37 7.61 1i4sA1 LEU 130 HA -0.19 0.06 0.58 -0.75 4.35 4.04 1i4sA1 LEU 130 HB2 -0.61 0.12 0.12 -0.04 1.64 1.22 1i4sA1 LEU 130 HB3 0.08 -0.00 0.02 -0.04 1.64 1.69 1i4sA1 LEU 130 HG -0.37 -0.03 -0.03 -0.04 1.64 1.17 1i4sA1 LEU 130 HD13 -0.05 -0.01 -0.15 -0.04 0.93 0.68 1i4sA1 LEU 130 HD23 -0.05 0.01 0.07 -0.04 0.89 0.88 1i4sA1 PHE 131 H -0.33 0.59 -0.07 -0.55 8.34 7.98 1i4sA1 PHE 131 HA -0.66 0.02 0.49 -0.75 4.62 3.71 1i4sA1 PHE 131 HB2 -1.20 0.03 0.15 -0.04 3.15 2.09 1i4sA1 PHE 131 HB3 -0.87 0.18 0.19 -0.04 3.06 2.53 1i4sA1 PHE 131 HD2 -1.41 0.02 -0.10 -0.04 7.28 5.74 1i4sA1 PHE 131 HE2 -0.25 0.00 -0.08 -0.04 7.38 7.01 1i4sA1 PHE 131 HZ 0.05 0.03 -0.04 -0.04 7.32 7.31 1i4sA1 TYR 132 H -0.21 0.40 -0.32 -0.55 8.29 7.61 1i4sA1 TYR 132 HA -0.08 -0.04 0.36 -0.75 4.56 4.04 1i4sA1 TYR 132 HB2 -0.12 0.10 0.15 -0.04 3.06 3.15 1i4sA1 TYR 132 HB3 -0.08 -0.04 -0.00 -0.04 2.98 2.81 1i4sA1 TYR 132 HD2 0.01 -0.05 -0.13 -0.04 7.15 6.94 1i4sA1 TYR 132 HE2 -0.01 0.01 -0.08 -0.04 6.85 6.73 1i4sA1 LYS 133 H -0.08 0.50 -0.13 -0.55 8.42 8.17 1i4sA1 LYS 133 HA -0.05 -0.01 0.47 -0.75 4.32 3.97 1i4sA1 LYS 133 HB2 -0.05 -0.06 0.13 -0.04 1.87 1.85 1i4sA1 LYS 133 HB3 -0.10 0.14 0.21 -0.04 1.79 2.01 1i4sA1 LYS 133 HG2 -0.09 0.08 -0.24 -0.04 1.46 1.17 1i4sA1 LYS 133 HG3 -0.06 -0.06 0.03 -0.04 1.46 1.33 1i4sA1 LYS 133 HD2 -0.04 -0.04 0.03 -0.04 1.69 1.60 1i4sA1 LYS 133 HD3 -0.04 0.05 0.01 -0.04 1.68 1.66 1i4sA1 LYS 133 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.93 1i4sA1 LYS 133 HE3 -0.02 -0.05 0.02 -0.04 2.99 2.90 1i4sA1 LEU 134 H -0.35 0.33 -0.34 -0.55 8.37 7.46 1i4sA1 LEU 134 HA -0.27 0.16 0.78 -0.75 4.35 4.27 1i4sA1 LEU 134 HB2 -1.44 0.03 0.11 -0.04 1.64 0.29 1i4sA1 LEU 134 HB3 -1.04 -0.05 0.02 -0.04 1.64 0.52 1i4sA1 LEU 134 HG -0.21 -0.03 -0.04 -0.04 1.64 1.32 1i4sA1 LEU 134 HD13 0.02 0.06 0.01 -0.04 0.93 0.97 1i4sA1 LEU 134 HD23 -0.10 0.00 -0.03 -0.04 0.89 0.72 1i4sA1 PHE 135 H -0.34 0.40 0.02 -0.55 8.34 7.87 1i4sA1 PHE 135 HA -0.10 0.18 1.00 -0.75 4.62 4.95 1i4sA1 PHE 135 HB2 -0.56 0.08 -0.01 -0.04 3.15 2.62 1i4sA1 PHE 135 HB3 -0.22 -0.08 0.06 -0.04 3.06 2.78 1i4sA1 PHE 135 HD2 -1.07 0.04 -0.07 -0.04 7.28 6.13 1i4sA1 PHE 135 HE2 0.12 0.02 -0.04 -0.04 7.38 7.44 1i4sA1 PHE 135 HZ 0.45 -0.02 -0.08 -0.04 7.32 7.62 1i4sA1 LYS 136 H -0.04 0.57 0.14 -0.55 8.42 8.54 1i4sA1 LYS 136 HA -0.05 0.02 0.41 -0.75 4.32 3.95 1i4sA1 LYS 136 HB2 -0.12 -0.00 0.23 -0.04 1.87 1.94 1i4sA1 LYS 136 HB3 -0.11 0.06 0.13 -0.04 1.79 1.83 1i4sA1 LYS 136 HG2 -0.29 -0.03 -0.15 -0.04 1.46 0.95 1i4sA1 LYS 136 HG3 -0.38 -0.03 0.04 -0.04 1.46 1.05 1i4sA1 LYS 136 HD2 -0.36 -0.02 -0.01 -0.04 1.69 1.25 1i4sA1 LYS 136 HD3 -0.16 0.04 -0.03 -0.04 1.68 1.49 1i4sA1 LYS 136 HE2 -0.24 -0.00 -0.05 -0.04 2.99 2.66 1i4sA1 LYS 136 HE3 -0.69 -0.00 -0.05 -0.04 2.99 2.20 1i4sA1 GLU 137 H -0.04 0.23 -0.23 -0.55 8.60 8.01 1i4sA1 GLU 137 HA -0.05 0.05 0.38 -0.75 4.29 3.91 1i4sA1 GLU 137 HB2 -0.01 0.09 0.04 -0.04 2.09 2.16 1i4sA1 GLU 137 HB3 0.01 0.03 -0.02 -0.04 1.99 1.97 1i4sA1 GLU 137 HG2 -0.03 -0.02 0.04 -0.04 2.34 2.28 1i4sA1 GLU 137 HG3 -0.03 0.04 0.02 -0.04 2.34 2.33 1i4sA1 ASP 138 H 0.07 0.19 -0.19 -0.55 8.40 7.92 1i4sA1 ASP 138 HA 0.09 0.02 0.36 -0.75 4.63 4.35 1i4sA1 ASP 138 HB2 0.12 0.13 0.10 -0.04 2.71 3.01 1i4sA1 ASP 138 HB3 0.12 -0.03 0.02 -0.04 2.70 2.76 1i4sA1 ILE 139 H 0.12 0.47 -0.30 -0.55 8.25 8.00 1i4sA1 ILE 139 HA 0.17 0.04 0.55 -0.75 4.18 4.19 1i4sA1 ILE 139 HB 0.05 0.10 0.14 -0.04 1.89 2.14 1i4sA1 ILE 139 HG12 0.46 -0.03 -0.03 -0.04 1.49 1.85 1i4sA1 ILE 139 HG13 0.26 0.28 -0.00 -0.04 1.21 1.70 1i4sA1 ILE 139 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.79 1i4sA1 ILE 139 HD13 0.30 -0.03 -0.13 -0.04 0.88 0.97 1i4sA1 LEU 140 H -0.03 0.69 0.03 -0.55 8.37 8.52 1i4sA1 LEU 140 HA -0.05 0.05 0.42 -0.75 4.35 4.02 1i4sA1 LEU 140 HB2 -0.10 0.10 0.17 -0.04 1.64 1.77 1i4sA1 LEU 140 HB3 -0.11 -0.03 0.02 -0.04 1.64 1.48 1i4sA1 LEU 140 HG -0.29 0.17 0.05 -0.04 1.64 1.52 1i4sA1 LEU 140 HD13 -0.49 -0.02 -0.05 -0.04 0.93 0.33 1i4sA1 LEU 140 HD23 -0.43 -0.01 -0.05 -0.04 0.89 0.37 1i4sA1 SER 141 H 0.02 0.44 -0.22 -0.55 8.46 8.16 1i4sA1 SER 141 HA 0.01 0.02 0.44 -0.75 4.49 4.20 1i4sA1 SER 141 HB2 0.02 0.01 0.08 -0.04 3.95 4.02 1i4sA1 SER 141 HB3 0.07 0.13 0.13 -0.04 3.93 4.22 1i4sA1 ALA 142 H 0.07 0.41 -0.16 -0.55 8.40 8.18 1i4sA1 ALA 142 HA 0.02 0.02 0.43 -0.75 4.34 4.05 1i4sA1 ALA 142 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1i4sA1 ILE 143 H 0.00 0.49 -0.30 -0.55 8.25 7.89 1i4sA1 ILE 143 HA 0.02 -0.03 0.42 -0.75 4.18 3.83 1i4sA1 ILE 143 HB 0.03 0.18 0.19 -0.04 1.89 2.25 1i4sA1 ILE 143 HG12 0.02 -0.10 -0.02 -0.04 1.49 1.35 1i4sA1 ILE 143 HG13 -0.00 0.40 0.08 -0.04 1.21 1.64 1i4sA1 ILE 143 HG23 0.11 -0.02 -0.14 -0.04 0.93 0.83 1i4sA1 ILE 143 HD13 0.05 -0.05 -0.17 -0.04 0.88 0.67 1i4sA1 LYS 144 H 0.02 0.56 -0.11 -0.55 8.42 8.34 1i4sA1 LYS 144 HA 0.04 -0.03 0.50 -0.75 4.32 4.07 1i4sA1 LYS 144 HB2 0.01 0.05 0.33 -0.04 1.87 2.22 1i4sA1 LYS 144 HB3 0.01 -0.05 0.03 -0.04 1.79 1.74 1i4sA1 LYS 144 HG2 0.02 0.00 0.07 -0.04 1.46 1.51 1i4sA1 LYS 144 HG3 0.01 -0.06 0.01 -0.04 1.46 1.37 1i4sA1 LYS 144 HD2 0.01 -0.06 -0.00 -0.04 1.69 1.60 1i4sA1 LYS 144 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1i4sA1 LYS 144 HE2 0.01 -0.01 0.01 -0.04 2.99 2.97 1i4sA1 LYS 144 HE3 0.01 -0.05 0.00 -0.04 2.99 2.91 1i4sA1 GLU 145 H -0.00 0.53 -0.09 -0.55 8.60 8.50 1i4sA1 GLU 145 HA -0.01 -0.09 0.36 -0.75 4.29 3.80 1i4sA1 GLU 145 HB2 -0.07 0.31 0.09 -0.04 2.09 2.39 1i4sA1 GLU 145 HB3 -0.05 -0.15 0.05 -0.04 1.99 1.80 1i4sA1 GLU 145 HG2 -0.01 -0.12 0.02 -0.04 2.34 2.19 1i4sA1 GLU 145 HG3 -0.00 0.29 0.10 -0.04 2.34 2.69 1i4sA1 GLY 146 H -0.00 0.24 -0.64 -0.55 8.43 7.49 1i4sA1 GLY 146 HA2 -0.06 -0.02 0.32 -0.51 4.01 3.74 1i4sA1 GLY 146 HA3 -0.03 -0.06 0.62 -0.51 4.01 4.03 1i4sA1 ARG 147 H -0.16 0.01 0.06 -0.55 8.46 7.82 1i4sA1 ARG 147 HA -0.17 -0.01 0.15 -0.75 4.34 3.55 1i4sA1 ARG 147 HB2 -0.11 0.00 0.01 -0.04 1.90 1.76 1i4sA1 ARG 147 HB3 -0.16 0.15 -0.21 -0.04 1.80 1.55 1i4sA1 ARG 147 HG2 -0.21 -0.01 0.03 -0.04 1.67 1.44 1i4sA1 ARG 147 HG3 -0.12 -0.04 0.02 -0.04 1.67 1.49 1i4sA1 ARG 147 HD2 -0.10 -0.05 -0.00 -0.04 3.22 3.03 1i4sA1 ARG 147 HD3 -0.08 -0.01 -0.00 -0.04 3.22 3.08