============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TRP 13 1.040 49.589 46.206 23.034 -99.200 -91.000 TRP6 13 1.020 47.674 47.293 22.244 -99.200 -91.000 TYR 14 0.840 44.324 51.275 26.362 -99.200 -91.000 TYR 24 0.840 43.854 54.708 21.421 -99.200 -91.000 TYR 25 0.840 50.208 59.904 18.356 -99.200 -91.000 TYR 28 0.840 41.631 60.244 18.066 -99.200 -91.000 HIS 63 0.900 38.539 50.780 37.632 -99.200 -91.000 TYR 74 0.840 33.153 48.393 34.928 -99.200 -91.000 TYR 76 0.840 37.141 47.460 44.963 -99.200 -91.000 TRP 78 1.040 33.668 53.146 36.012 -99.200 -91.000 TRP6 78 1.020 35.560 53.188 34.617 -99.200 -91.000 TRP 81 1.040 39.200 55.993 36.458 -99.200 -91.000 TRP6 81 1.020 41.370 56.890 36.618 -99.200 -91.000 PHE 96 1.000 39.475 64.114 14.702 -99.200 -91.000 TYR 99 0.840 41.817 69.818 10.913 -99.200 -91.000 TYR 108 0.840 26.818 66.904 19.038 -99.200 -91.000 TYR 109 0.840 33.696 65.233 23.557 -99.200 -91.000 HIS 137 0.900 28.486 70.421 21.503 -99.200 -91.000 HIS 159 0.900 24.762 68.800 14.776 -99.200 -91.000 PHE 164 1.000 28.705 57.435 13.723 -99.200 -91.000 PHE 165 1.000 37.038 59.944 15.047 -99.200 -91.000 PHE 172 1.000 32.880 52.173 15.370 -99.200 -91.000 PHE 175 1.000 29.335 46.706 13.857 -99.200 -91.000 PHE 194 1.000 34.594 48.360 11.028 -99.200 -91.000 PHE 198 1.000 30.639 52.412 11.202 -99.200 -91.000 PHE 201 1.000 40.759 55.717 17.978 -99.200 -91.000 TYR 206 0.840 36.927 48.685 28.996 -99.200 -91.000 TRP 209 1.040 36.904 42.607 24.045 -99.200 -91.000 TRP6 209 1.020 37.982 40.784 25.069 -99.200 -91.000 TYR 214 0.840 32.084 37.059 30.457 -99.200 -91.000 TYR 216 0.840 26.425 41.375 24.659 -99.200 -91.000 PHE 218 1.000 30.323 41.820 31.447 -99.200 -91.000 HIS 230 0.900 40.991 29.074 30.921 -99.200 -91.000 PHE 236 1.000 49.829 23.596 16.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i33A1 VAL 14 HA 0.01 -0.05 0.19 -0.75 4.13 3.53 2i33A1 VAL 14 HB 0.03 -0.00 -0.07 -0.04 2.12 2.03 2i33A1 VAL 14 HG13 -0.01 0.01 0.01 -0.04 0.97 0.95 2i33A1 VAL 14 HG23 0.01 -0.04 -0.18 -0.04 0.95 0.70 2i33A1 LYS 15 H 0.02 0.18 0.03 -0.55 8.42 8.10 2i33A1 LYS 15 HA 0.01 0.21 0.94 -0.75 4.32 4.72 2i33A1 LEU 16 H 0.02 0.30 0.02 -0.55 8.37 8.17 2i33A1 LEU 16 HA 0.05 0.09 0.29 -0.75 4.35 4.03 2i33A1 LEU 16 HB2 0.03 -0.01 0.08 -0.04 1.64 1.70 2i33A1 LEU 16 HB3 0.05 0.01 -0.04 -0.04 1.64 1.62 2i33A1 LEU 16 HG 0.01 0.03 0.05 -0.04 1.64 1.69 2i33A1 LEU 16 HD13 -0.00 0.01 0.03 -0.04 0.93 0.92 2i33A1 LEU 16 HD23 0.04 0.03 -0.03 -0.04 0.89 0.89 2i33A1 THR 17 H 0.02 0.16 -0.27 -0.55 8.28 7.65 2i33A1 THR 17 HA 0.05 0.04 0.20 -0.75 4.39 3.92 2i33A1 THR 17 HB 0.02 0.03 -0.20 -0.04 4.32 4.13 2i33A1 THR 17 HG23 0.03 -0.00 -0.29 -0.04 1.22 0.92 2i33A1 ASP 18 H 0.03 0.36 -0.34 -0.55 8.40 7.90 2i33A1 ASP 18 HA 0.03 0.08 0.42 -0.75 4.63 4.40 2i33A1 ASP 18 HB2 0.03 0.18 0.14 -0.04 2.71 3.02 2i33A1 ASP 18 HB3 0.03 -0.02 0.03 -0.04 2.70 2.71 2i33A1 GLN 19 H 0.05 0.41 -0.23 -0.55 8.47 8.15 2i33A1 GLN 19 HA 0.04 0.07 0.46 -0.75 4.36 4.18 2i33A1 GLN 19 HB2 0.06 0.19 0.13 -0.04 2.15 2.49 2i33A1 GLN 19 HB3 0.04 -0.02 0.10 -0.04 2.02 2.11 2i33A1 GLN 19 HG2 0.04 0.00 0.02 -0.04 2.40 2.43 2i33A1 GLN 19 HG3 0.05 0.01 0.05 -0.04 2.39 2.46 2i33A1 GLN 19 HE21 0.19 0.00 -0.01 -0.04 6.97 7.11 2i33A1 GLN 19 HE22 0.13 -0.00 -0.05 -0.04 7.69 7.73 2i33A1 GLN 20 H 0.06 0.38 -0.56 -0.55 8.47 7.81 2i33A1 GLN 20 HA 0.11 0.00 0.54 -0.75 4.36 4.26 2i33A1 GLN 20 HB2 0.07 0.14 -0.06 -0.04 2.15 2.26 2i33A1 GLN 20 HB3 0.10 0.00 0.09 -0.04 2.02 2.17 2i33A1 GLN 20 HG2 0.10 0.02 -0.00 -0.04 2.40 2.47 2i33A1 GLN 20 HG3 0.07 0.06 0.05 -0.04 2.39 2.53 2i33A1 GLN 20 HE21 0.07 -0.12 -0.03 -0.04 6.97 6.85 2i33A1 GLN 20 HE22 0.07 0.02 -0.09 -0.04 7.69 7.65 2i33A1 LEU 21 H 0.06 0.55 -0.25 -0.55 8.37 8.18 2i33A1 LEU 21 HA 0.07 0.03 0.17 -0.75 4.35 3.86 2i33A1 LEU 21 HB2 0.05 0.18 0.23 -0.04 1.64 2.05 2i33A1 LEU 21 HB3 0.05 -0.01 0.14 -0.04 1.64 1.78 2i33A1 LEU 21 HG 0.05 -0.04 0.05 -0.04 1.64 1.65 2i33A1 LEU 21 HD13 0.03 0.02 0.02 -0.04 0.93 0.95 2i33A1 LEU 21 HD23 0.05 -0.02 -0.16 -0.04 0.89 0.73 2i33A1 MET 22 H 0.06 0.21 -0.09 -0.55 8.47 8.10 2i33A1 MET 22 HA 0.09 0.07 0.37 -0.75 4.52 4.30 2i33A1 MET 22 HB2 0.04 0.04 0.08 -0.04 2.15 2.26 2i33A1 MET 22 HB3 0.05 0.03 -0.02 -0.04 2.03 2.05 2i33A1 MET 22 HG2 0.04 -0.02 0.05 -0.04 2.63 2.66 2i33A1 MET 22 HG3 0.03 0.06 0.02 -0.04 2.56 2.63 2i33A1 MET 22 HE3 0.05 0.01 -0.00 -0.04 2.10 2.11 2i33A1 ALA 23 H 0.08 0.16 -0.23 -0.55 8.40 7.86 2i33A1 ALA 23 HA 0.11 0.03 0.41 -0.75 4.34 4.15 2i33A1 ALA 23 HB3 0.10 0.01 -0.05 -0.04 1.41 1.44 2i33A1 ASP 24 H 0.14 0.66 -0.16 -0.55 8.40 8.49 2i33A1 ASP 24 HA 0.19 -0.04 0.37 -0.75 4.63 4.40 2i33A1 ASP 24 HB2 0.10 0.17 0.08 -0.04 2.71 3.03 2i33A1 ASP 24 HB3 0.10 -0.06 -0.08 -0.04 2.70 2.62 2i33A1 LEU 25 H 0.15 0.63 -0.05 -0.55 8.37 8.55 2i33A1 LEU 25 HA 0.10 0.02 0.35 -0.75 4.35 4.07 2i33A1 LEU 25 HB2 0.09 0.08 0.10 -0.04 1.64 1.86 2i33A1 LEU 25 HB3 0.13 0.04 0.17 -0.04 1.64 1.94 2i33A1 LEU 25 HG 0.08 -0.03 -0.12 -0.04 1.64 1.53 2i33A1 LEU 25 HD13 0.05 -0.00 0.01 -0.04 0.93 0.94 2i33A1 LEU 25 HD23 0.07 -0.00 -0.04 -0.04 0.89 0.87 2i33A1 TRP 26 H 0.33 0.72 -0.07 -0.55 7.97 8.40 2i33A1 TRP 26 HA 0.04 -0.03 0.48 -0.75 4.62 4.35 2i33A1 TRP 26 HB2 0.04 0.04 0.13 -0.04 3.23 3.39 2i33A1 TRP 26 HB3 0.08 0.14 0.16 -0.04 3.23 3.57 2i33A1 TRP 26 HD1 0.02 0.01 0.04 -0.04 7.22 7.24 2i33A1 TRP 26 HE1 0.01 -0.03 -0.02 -0.04 10.20 10.12 2i33A1 TRP 26 HE3 0.18 0.08 -0.09 -0.04 7.59 7.72 2i33A1 TRP 26 HZ2 0.01 0.01 -0.16 -0.04 7.44 7.26 2i33A1 TRP 26 HZ3 0.22 0.10 -0.07 -0.04 7.13 7.34 2i33A1 TRP 26 HH2 0.05 0.05 -0.01 -0.04 7.19 7.24 2i33A1 TYR 27 H 0.49 0.51 -0.18 -0.55 8.29 8.56 2i33A1 TYR 27 HA -0.20 0.02 0.38 -0.75 4.56 4.01 2i33A1 TYR 27 HB2 0.32 0.06 0.17 -0.04 3.06 3.57 2i33A1 TYR 27 HB3 0.13 0.05 0.16 -0.04 2.98 3.28 2i33A1 TYR 27 HD2 0.22 0.01 -0.03 -0.04 7.15 7.30 2i33A1 TYR 27 HE2 0.18 0.09 0.08 -0.04 6.85 7.15 2i33A1 GLN 28 H 0.14 0.53 -0.18 -0.55 8.47 8.41 2i33A1 GLN 28 HA -0.01 0.04 0.50 -0.75 4.36 4.14 2i33A1 GLN 28 HB2 0.06 0.08 0.09 -0.04 2.15 2.34 2i33A1 GLN 28 HB3 0.02 -0.02 -0.04 -0.04 2.02 1.94 2i33A1 GLN 28 HG2 0.13 -0.10 -0.04 -0.04 2.40 2.35 2i33A1 GLN 28 HG3 0.14 0.12 0.02 -0.04 2.39 2.62 2i33A1 GLN 28 HE21 0.00 0.00 -0.21 -0.04 6.97 6.72 2i33A1 GLN 28 HE22 0.05 -0.12 -0.26 -0.04 7.69 7.32 2i33A1 THR 29 H -0.09 0.33 -0.11 -0.55 8.28 7.86 2i33A1 THR 29 HA -0.08 0.25 1.09 -0.75 4.39 4.90 2i33A1 THR 29 HB -0.03 -0.05 0.07 -0.04 4.32 4.27 2i33A1 THR 29 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.08 2i33A1 ALA 30 H -0.34 0.57 0.18 -0.55 8.40 8.27 2i33A1 ALA 30 HA -0.15 0.05 0.48 -0.75 4.34 3.97 2i33A1 ALA 30 HB3 -0.66 -0.01 0.19 -0.04 1.41 0.89 2i33A1 GLY 31 H -0.09 0.21 0.27 -0.55 8.43 8.28 2i33A1 GLY 31 HA2 -0.09 0.12 0.49 -0.51 4.01 4.02 2i33A1 GLY 31 HA3 -0.04 0.09 0.36 -0.51 4.01 3.90 2i33A1 GLU 32 H -0.06 0.09 -0.15 -0.55 8.60 7.93 2i33A1 GLU 32 HA 0.05 0.08 0.48 -0.75 4.29 4.15 2i33A1 GLU 32 HB2 0.18 -0.04 0.06 -0.04 2.09 2.24 2i33A1 GLU 32 HB3 0.30 0.06 -0.03 -0.04 1.99 2.27 2i33A1 GLU 32 HG2 0.19 0.05 0.02 -0.04 2.34 2.56 2i33A1 GLU 32 HG3 0.10 0.04 0.05 -0.04 2.34 2.48 2i33A1 MET 33 H -0.62 0.18 -0.28 -0.55 8.47 7.21 2i33A1 MET 33 HA -0.36 0.03 0.44 -0.75 4.52 3.87 2i33A1 MET 33 HB2 -2.13 -0.06 0.09 -0.04 2.15 0.00 2i33A1 MET 33 HB3 -0.78 0.28 0.19 -0.04 2.03 1.68 2i33A1 MET 33 HG2 -0.28 -0.05 0.07 -0.04 2.63 2.32 2i33A1 MET 33 HG3 -0.97 -0.02 0.13 -0.04 2.56 1.66 2i33A1 MET 33 HE3 -1.21 -0.01 0.01 -0.04 2.10 0.84 2i33A1 LYS 34 H -0.23 0.35 -0.11 -0.55 8.42 7.87 2i33A1 LYS 34 HA -0.14 0.02 0.44 -0.75 4.32 3.88 2i33A1 LYS 34 HB2 -0.02 0.10 0.19 -0.04 1.87 2.10 2i33A1 LYS 34 HB3 -0.07 -0.06 0.09 -0.04 1.79 1.70 2i33A1 LYS 34 HG2 -0.21 -0.02 0.05 -0.04 1.46 1.24 2i33A1 LYS 34 HG3 -0.22 0.13 0.04 -0.04 1.46 1.37 2i33A1 LYS 34 HD2 -0.06 -0.04 -0.00 -0.04 1.69 1.54 2i33A1 LYS 34 HD3 -0.03 -0.04 0.02 -0.04 1.68 1.59 2i33A1 LYS 34 HE2 -0.07 -0.01 -0.03 -0.04 2.99 2.84 2i33A1 LYS 34 HE3 -0.09 -0.03 -0.00 -0.04 2.99 2.83 2i33A1 ALA 35 H 0.04 0.59 -0.15 -0.55 8.40 8.33 2i33A1 ALA 35 HA 0.29 -0.01 0.41 -0.75 4.34 4.27 2i33A1 ALA 35 HB3 0.10 0.03 0.11 -0.04 1.41 1.60 2i33A1 LEU 36 H 0.09 0.55 -0.15 -0.55 8.37 8.32 2i33A1 LEU 36 HA 0.07 0.01 0.56 -0.75 4.35 4.24 2i33A1 LEU 36 HB2 0.13 0.15 0.25 -0.04 1.64 2.14 2i33A1 LEU 36 HB3 0.03 -0.04 0.08 -0.04 1.64 1.68 2i33A1 LEU 36 HG 0.12 0.00 0.07 -0.04 1.64 1.79 2i33A1 LEU 36 HD13 0.36 -0.02 -0.06 -0.04 0.93 1.16 2i33A1 LEU 36 HD23 0.04 -0.01 0.04 -0.04 0.89 0.91 2i33A1 TYR 37 H 0.23 0.47 -0.10 -0.55 8.29 8.34 2i33A1 TYR 37 HA 0.43 0.02 0.63 -0.75 4.56 4.88 2i33A1 TYR 37 HB2 -0.16 0.06 0.26 -0.04 3.06 3.19 2i33A1 TYR 37 HB3 -0.05 0.24 0.09 -0.04 2.98 3.22 2i33A1 TYR 37 HD2 -0.23 0.19 0.03 -0.04 7.15 7.10 2i33A1 TYR 37 HE2 -0.16 0.03 -0.05 -0.04 6.85 6.63 2i33A1 TYR 38 H 0.12 0.58 0.01 -0.55 8.29 8.46 2i33A1 TYR 38 HA 0.24 -0.00 0.37 -0.75 4.56 4.41 2i33A1 TYR 38 HB2 0.09 0.09 0.15 -0.04 3.06 3.35 2i33A1 TYR 38 HB3 0.09 -0.03 -0.02 -0.04 2.98 2.98 2i33A1 TYR 38 HD2 0.09 -0.01 -0.09 -0.04 7.15 7.09 2i33A1 TYR 38 HE2 0.03 -0.05 -0.01 -0.04 6.85 6.77 2i33A1 GLN 39 H 0.20 0.66 -0.17 -0.55 8.47 8.61 2i33A1 GLN 39 HA 0.10 -0.01 0.42 -0.75 4.36 4.12 2i33A1 GLN 39 HB2 0.07 0.02 0.15 -0.04 2.15 2.35 2i33A1 GLN 39 HB3 0.04 0.11 0.23 -0.04 2.02 2.35 2i33A1 GLN 39 HG2 -0.03 0.02 -0.17 -0.04 2.40 2.18 2i33A1 GLN 39 HG3 0.01 -0.05 0.06 -0.04 2.39 2.37 2i33A1 GLN 39 HE21 -0.01 -0.04 -0.00 -0.04 6.97 6.88 2i33A1 GLN 39 HE22 -0.04 0.03 0.00 -0.04 7.69 7.65 2i33A1 GLY 40 H 0.06 0.57 -0.17 -0.55 8.43 8.35 2i33A1 GLY 40 HA2 -0.23 -0.01 0.42 -0.51 4.01 3.68 2i33A1 GLY 40 HA3 -0.41 0.10 0.32 -0.51 4.01 3.51 2i33A1 TYR 41 H 0.29 0.65 -0.07 -0.55 8.29 8.61 2i33A1 TYR 41 HA 0.01 0.01 0.42 -0.75 4.56 4.25 2i33A1 TYR 41 HB2 0.19 0.08 0.11 -0.04 3.06 3.41 2i33A1 TYR 41 HB3 0.10 -0.03 0.01 -0.04 2.98 3.02 2i33A1 TYR 41 HD2 -0.31 0.12 -0.02 -0.04 7.15 6.89 2i33A1 TYR 41 HE2 -0.29 0.02 -0.08 -0.04 6.85 6.46 2i33A1 ASN 42 H 0.20 0.81 -0.10 -0.55 8.53 8.89 2i33A1 ASN 42 HA 0.12 0.00 0.53 -0.75 4.76 4.66 2i33A1 ASN 42 HB2 0.09 0.10 0.17 -0.04 2.88 3.20 2i33A1 ASN 42 HB3 0.06 -0.06 0.00 -0.04 2.79 2.75 2i33A1 ASN 42 HD21 0.05 -0.09 -0.05 -0.04 7.03 6.90 2i33A1 ASN 42 HD22 0.07 -0.02 -0.07 -0.04 7.74 7.69 2i33A1 THR 43 H 0.04 0.62 -0.12 -0.55 8.28 8.27 2i33A1 THR 43 HA 0.01 -0.00 0.51 -0.75 4.39 4.16 2i33A1 THR 43 HB -0.06 0.07 0.21 -0.04 4.32 4.49 2i33A1 THR 43 HG23 -0.05 -0.03 0.03 -0.04 1.22 1.13 2i33A1 GLY 44 H 0.01 0.68 -0.09 -0.55 8.43 8.48 2i33A1 GLY 44 HA2 0.02 0.04 0.35 -0.51 4.01 3.90 2i33A1 GLY 44 HA3 0.13 0.03 0.26 -0.51 4.01 3.92 2i33A1 GLN 45 H 0.11 0.55 -0.24 -0.55 8.47 8.35 2i33A1 GLN 45 HA 0.52 0.01 0.47 -0.75 4.36 4.61 2i33A1 GLN 45 HB2 0.32 0.04 0.15 -0.04 2.15 2.62 2i33A1 GLN 45 HB3 0.08 0.09 0.16 -0.04 2.02 2.32 2i33A1 GLN 45 HG2 -0.18 -0.01 -0.11 -0.04 2.40 2.06 2i33A1 GLN 45 HG3 -0.08 -0.03 0.07 -0.04 2.39 2.31 2i33A1 GLN 45 HE21 -0.64 -0.03 -0.02 -0.04 6.97 6.24 2i33A1 GLN 45 HE22 -0.79 0.00 -0.03 -0.04 7.69 6.83 2i33A1 LEU 46 H 0.08 0.52 -0.10 -0.55 8.37 8.33 2i33A1 LEU 46 HA 0.06 -0.02 0.45 -0.75 4.35 4.08 2i33A1 LEU 46 HB2 0.03 -0.01 0.17 -0.04 1.64 1.80 2i33A1 LEU 46 HB3 0.04 0.19 0.25 -0.04 1.64 2.07 2i33A1 LEU 46 HG 0.03 -0.01 -0.16 -0.04 1.64 1.46 2i33A1 LEU 46 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 2i33A1 LEU 46 HD23 0.01 0.00 0.03 -0.04 0.89 0.89 2i33A1 LYS 47 H 0.07 0.62 -0.11 -0.55 8.42 8.44 2i33A1 LYS 47 HA 0.04 -0.02 0.48 -0.75 4.32 4.07 2i33A1 LYS 47 HB2 0.04 0.02 0.13 -0.04 1.87 2.01 2i33A1 LYS 47 HB3 0.01 0.08 0.13 -0.04 1.79 1.97 2i33A1 LYS 47 HG2 0.00 0.03 0.12 -0.04 1.46 1.57 2i33A1 LYS 47 HG3 -0.04 0.08 0.02 -0.04 1.46 1.49 2i33A1 LYS 47 HD2 -0.02 0.01 0.14 -0.04 1.69 1.77 2i33A1 LYS 47 HD3 0.00 -0.10 0.02 -0.04 1.68 1.56 2i33A1 LYS 47 HE2 -0.02 -0.07 0.07 -0.04 2.99 2.93 2i33A1 LYS 47 HE3 -0.04 0.25 0.19 -0.04 2.99 3.35 2i33A1 LEU 48 H 0.21 0.60 -0.19 -0.55 8.37 8.45 2i33A1 LEU 48 HA 0.18 0.01 0.47 -0.75 4.35 4.26 2i33A1 LEU 48 HB2 0.44 0.03 0.09 -0.04 1.64 2.16 2i33A1 LEU 48 HB3 0.37 0.10 0.20 -0.04 1.64 2.26 2i33A1 LEU 48 HG 0.19 -0.00 -0.22 -0.04 1.64 1.57 2i33A1 LEU 48 HD13 0.16 -0.02 -0.02 -0.04 0.93 1.01 2i33A1 LEU 48 HD23 0.20 -0.01 -0.06 -0.04 0.89 0.98 2i33A1 ASP 49 H 0.18 0.63 -0.05 -0.55 8.40 8.61 2i33A1 ASP 49 HA 0.14 0.00 0.40 -0.75 4.63 4.41 2i33A1 ASP 49 HB2 0.10 0.16 0.20 -0.04 2.71 3.13 2i33A1 ASP 49 HB3 0.10 -0.06 0.01 -0.04 2.70 2.70 2i33A1 ALA 50 H 0.08 0.49 -0.20 -0.55 8.40 8.22 2i33A1 ALA 50 HA 0.04 -0.02 0.43 -0.75 4.34 4.03 2i33A1 ALA 50 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 2i33A1 ALA 51 H 0.07 0.61 -0.12 -0.55 8.40 8.40 2i33A1 ALA 51 HA 0.03 0.01 0.48 -0.75 4.34 4.11 2i33A1 ALA 51 HB3 0.06 0.03 0.15 -0.04 1.41 1.60 2i33A1 LEU 52 H 0.07 0.59 -0.08 -0.55 8.37 8.40 2i33A1 LEU 52 HA 0.04 0.01 0.48 -0.75 4.35 4.12 2i33A1 LEU 52 HB2 0.06 0.07 0.14 -0.04 1.64 1.86 2i33A1 LEU 52 HB3 0.03 -0.04 0.04 -0.04 1.64 1.63 2i33A1 LEU 52 HG 0.07 0.15 0.05 -0.04 1.64 1.88 2i33A1 LEU 52 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 2i33A1 LEU 52 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.87 2i33A1 ALA 53 H 0.04 0.54 -0.15 -0.55 8.40 8.28 2i33A1 ALA 53 HA 0.03 0.01 0.47 -0.75 4.34 4.09 2i33A1 ALA 53 HB3 0.03 -0.01 0.10 -0.04 1.41 1.49 2i33A1 LYS 54 H 0.03 0.42 -0.20 -0.55 8.42 8.12 2i33A1 LYS 54 HA 0.01 -0.07 0.51 -0.75 4.32 4.02 2i33A1 LYS 54 HB2 0.02 -0.04 0.16 -0.04 1.87 1.96 2i33A1 LYS 54 HB3 0.02 0.18 0.22 -0.04 1.79 2.16 2i33A1 GLY 55 H 0.02 0.36 -0.24 -0.55 8.43 8.03 2i33A1 GLY 55 HA2 0.02 0.04 0.36 -0.51 4.01 3.92 2i33A1 GLY 55 HA3 0.01 0.09 0.70 -0.51 4.01 4.30 2i33A1 THR 56 H 0.02 0.24 0.19 -0.55 8.28 8.17 2i33A1 THR 56 HA 0.02 0.13 0.81 -0.75 4.39 4.60 2i33A1 THR 56 HB 0.03 -0.17 0.11 -0.04 4.32 4.25 2i33A1 THR 56 HG23 0.04 0.00 -0.19 -0.04 1.22 1.03 2i33A1 GLU 57 H 0.02 0.07 0.14 -0.55 8.60 8.28 2i33A1 LYS 58 H 0.01 -0.01 0.03 -0.55 8.42 7.89 2i33A1 LYS 58 HA -0.02 0.20 0.80 -0.75 4.32 4.54 2i33A1 LYS 58 HB2 0.00 -0.10 -0.26 -0.04 1.87 1.47 2i33A1 LYS 58 HB3 -0.06 0.19 -0.06 -0.04 1.79 1.81 2i33A1 LYS 58 HG2 -0.02 0.03 -0.15 -0.04 1.46 1.27 2i33A1 LYS 58 HG3 0.00 -0.15 -0.18 -0.04 1.46 1.09 2i33A1 LYS 58 HD2 0.01 0.05 -0.41 -0.04 1.69 1.31 2i33A1 LYS 58 HD3 -0.02 0.04 -0.48 -0.04 1.68 1.18 2i33A1 LYS 58 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.88 2i33A1 LYS 58 HE3 0.01 -0.14 -0.08 -0.04 2.99 2.74 2i33A1 LYS 59 H -0.09 0.17 0.17 -0.55 8.42 8.11 2i33A1 LYS 59 HA -0.00 0.10 0.45 -0.75 4.32 4.11 2i33A1 LYS 59 HB2 -0.09 -0.03 0.19 -0.04 1.87 1.90 2i33A1 LYS 59 HB3 -0.32 0.10 0.25 -0.04 1.79 1.78 2i33A1 LYS 59 HG2 -0.04 -0.08 0.03 -0.04 1.46 1.33 2i33A1 LYS 59 HG3 0.17 0.12 -0.15 -0.04 1.46 1.56 2i33A1 LYS 59 HD2 0.05 0.10 0.15 -0.04 1.69 1.94 2i33A1 LYS 59 HD3 0.01 -0.08 0.10 -0.04 1.68 1.67 2i33A1 LYS 59 HE2 0.12 -0.01 0.14 -0.04 2.99 3.19 2i33A1 LYS 59 HE3 0.05 0.08 0.12 -0.04 2.99 3.20 2i33A1 PRO 60 HA 0.10 0.18 0.72 -0.51 4.44 4.93 2i33A1 PRO 60 HB2 0.07 -0.02 -0.03 -0.04 2.28 2.26 2i33A1 PRO 60 HB3 0.06 0.04 0.11 -0.04 2.02 2.19 2i33A1 PRO 60 HG2 0.05 0.02 0.07 -0.04 2.03 2.13 2i33A1 PRO 60 HG3 0.04 0.06 0.08 -0.04 2.03 2.16 2i33A1 PRO 60 HD2 0.04 0.07 0.26 -0.04 3.68 4.01 2i33A1 PRO 60 HD3 0.03 0.17 0.21 -0.04 3.65 4.01 2i33A1 ALA 61 H 0.12 0.54 0.31 -0.55 8.40 8.82 2i33A1 ALA 61 HA 0.11 0.28 0.68 -0.75 4.34 4.66 2i33A1 ALA 61 HB3 0.13 -0.01 -0.12 -0.04 1.41 1.36 2i33A1 ILE 62 H 0.05 0.66 0.33 -0.55 8.25 8.74 2i33A1 ILE 62 HA 0.04 0.14 0.76 -0.75 4.18 4.36 2i33A1 ILE 62 HB 0.40 0.01 0.06 -0.04 1.89 2.33 2i33A1 ILE 62 HG12 0.02 0.12 -0.02 -0.04 1.49 1.57 2i33A1 ILE 62 HG13 0.05 -0.10 -0.22 -0.04 1.21 0.89 2i33A1 ILE 62 HG23 0.25 -0.01 -0.11 -0.04 0.93 1.03 2i33A1 ILE 62 HD13 0.14 -0.01 -0.14 -0.04 0.88 0.83 2i33A1 VAL 63 H 0.06 0.61 0.37 -0.55 8.24 8.73 2i33A1 VAL 63 HA 0.13 0.34 1.11 -0.75 4.13 4.95 2i33A1 VAL 63 HB -0.12 0.02 0.23 -0.04 2.12 2.21 2i33A1 VAL 63 HG13 0.30 -0.04 -0.11 -0.04 0.97 1.09 2i33A1 VAL 63 HG23 0.05 -0.01 -0.12 -0.04 0.95 0.82 2i33A1 LEU 64 H 0.15 0.69 0.46 -0.55 8.37 9.12 2i33A1 LEU 64 HA 0.40 0.16 1.05 -0.75 4.35 5.19 2i33A1 LEU 64 HB2 0.25 -0.05 0.01 -0.04 1.64 1.81 2i33A1 LEU 64 HB3 0.31 0.06 0.05 -0.04 1.64 2.02 2i33A1 LEU 64 HG 0.27 0.07 -0.37 -0.04 1.64 1.57 2i33A1 LEU 64 HD13 -0.05 0.01 -0.22 -0.04 0.93 0.63 2i33A1 LEU 64 HD23 0.08 -0.01 -0.12 -0.04 0.89 0.81 2i33A1 ASP 65 H 0.27 0.56 0.32 -0.55 8.40 9.00 2i33A1 ASP 65 HA 0.18 0.35 0.75 -0.75 4.63 5.16 2i33A1 ASP 65 HB2 0.10 0.06 0.25 -0.04 2.71 3.09 2i33A1 ASP 65 HB3 0.19 0.01 0.13 -0.04 2.70 2.99 2i33A1 LEU 66 H 0.17 -0.01 0.09 -0.55 8.37 8.07 2i33A1 LEU 66 HA 0.17 0.28 0.87 -0.75 4.35 4.91 2i33A1 LEU 66 HB2 0.13 -0.14 0.11 -0.04 1.64 1.70 2i33A1 LEU 66 HB3 0.09 0.01 -0.05 -0.04 1.64 1.64 2i33A1 LEU 66 HG 0.18 0.05 -0.30 -0.04 1.64 1.53 2i33A1 LEU 66 HD13 0.01 0.01 -0.12 -0.04 0.93 0.79 2i33A1 LEU 66 HD23 -0.08 0.05 -0.12 -0.04 0.89 0.70 2i33A1 ASP 67 H 0.18 0.03 0.14 -0.55 8.40 8.21 2i33A1 ASP 67 HA 0.23 0.18 0.35 -0.75 4.63 4.64 2i33A1 ASP 67 HB2 0.25 -0.04 0.13 -0.04 2.71 3.00 2i33A1 ASP 67 HB3 0.37 0.04 -0.00 -0.04 2.70 3.06 2i33A1 GLU 68 H 0.22 0.76 0.36 -0.55 8.60 9.40 2i33A1 GLU 68 HA 0.27 0.05 0.24 -0.75 4.29 4.10 2i33A1 GLU 68 HB2 0.13 0.12 -0.08 -0.04 2.09 2.22 2i33A1 GLU 68 HB3 0.17 0.07 0.17 -0.04 1.99 2.35 2i33A1 GLU 68 HG2 -0.16 -0.03 -0.04 -0.04 2.34 2.07 2i33A1 GLU 68 HG3 -0.24 0.08 0.05 -0.04 2.34 2.19 2i33A1 THR 69 H 0.19 0.22 -0.48 -0.55 8.28 7.66 2i33A1 THR 69 HA 0.13 0.21 0.66 -0.75 4.39 4.64 2i33A1 THR 69 HB 0.21 0.05 -0.47 -0.04 4.32 4.07 2i33A1 THR 69 HG23 0.27 0.03 -0.27 -0.04 1.22 1.21 2i33A1 VAL 70 H 0.15 0.42 0.21 -0.55 8.24 8.46 2i33A1 VAL 70 HA 0.07 0.18 0.84 -0.75 4.13 4.47 2i33A1 VAL 70 HB 0.09 -0.08 0.13 -0.04 2.12 2.22 2i33A1 VAL 70 HG13 0.00 -0.00 -0.14 -0.04 0.97 0.79 2i33A1 VAL 70 HG23 0.24 0.05 -0.10 -0.04 0.95 1.11 2i33A1 LEU 71 H 0.10 0.42 0.19 -0.55 8.37 8.54 2i33A1 LEU 71 HA 0.04 0.40 0.80 -0.75 4.35 4.84 2i33A1 LEU 71 HB2 0.11 -0.18 -0.13 -0.04 1.64 1.39 2i33A1 LEU 71 HB3 0.08 0.02 -0.22 -0.04 1.64 1.49 2i33A1 LEU 71 HG -0.01 -0.07 -0.23 -0.04 1.64 1.29 2i33A1 LEU 71 HD13 -0.05 -0.01 -0.15 -0.04 0.93 0.68 2i33A1 LEU 71 HD23 -0.05 0.08 -0.32 -0.04 0.89 0.56 2i33A1 ASP 72 H 0.10 0.84 0.16 -0.55 8.40 8.95 2i33A1 ASP 72 HA 0.22 -0.01 0.61 -0.75 4.63 4.70 2i33A1 ASP 72 HB2 0.02 0.12 -0.07 -0.04 2.71 2.75 2i33A1 ASP 72 HB3 0.11 0.01 0.21 -0.04 2.70 2.99 2i33A1 ASN 73 H 0.27 0.18 0.18 -0.55 8.53 8.61 2i33A1 ASN 73 HA 0.44 0.25 0.80 -0.75 4.76 5.49 2i33A1 ASN 73 HB2 0.41 0.01 0.04 -0.04 2.88 3.30 2i33A1 ASN 73 HB3 0.48 -0.03 0.14 -0.04 2.79 3.34 2i33A1 ASN 73 HD21 0.37 -0.02 -0.08 -0.04 7.03 7.26 2i33A1 ASN 73 HD22 0.41 -0.01 0.01 -0.04 7.74 8.10 2i33A1 SER 74 H 0.17 0.16 -0.24 -0.55 8.46 8.01 2i33A1 SER 74 HA 0.05 -0.02 0.30 -0.75 4.49 4.06 2i33A1 SER 74 HB2 0.16 0.03 0.05 -0.04 3.95 4.15 2i33A1 SER 74 HB3 0.28 0.01 0.04 -0.04 3.93 4.22 2i33A1 PRO 75 HA -0.13 0.08 0.45 -0.51 4.44 4.33 2i33A1 PRO 75 HB2 -0.83 0.03 -0.09 -0.04 2.28 1.35 2i33A1 PRO 75 HB3 -0.13 0.08 0.04 -0.04 2.02 1.97 2i33A1 PRO 75 HG2 0.16 0.12 0.01 -0.04 2.03 2.29 2i33A1 PRO 75 HG3 0.02 0.09 0.01 -0.04 2.03 2.10 2i33A1 PRO 75 HD2 -0.10 0.07 -0.22 -0.04 3.68 3.39 2i33A1 PRO 75 HD3 0.06 0.07 -0.06 -0.04 3.65 3.67 2i33A1 HIS 76 H -0.72 0.40 -0.31 -0.55 8.41 7.22 2i33A1 HIS 76 HA -0.39 0.12 0.58 -0.75 4.63 4.19 2i33A1 HIS 76 HB2 -1.37 -0.01 0.07 -0.04 3.26 1.92 2i33A1 HIS 76 HB3 -0.24 0.09 0.11 -0.04 3.20 3.12 2i33A1 HIS 76 HD2 0.09 0.07 -0.09 -0.04 6.97 7.00 2i33A1 HIS 76 HE1 0.26 -0.14 -0.14 -0.04 7.75 7.68 2i33A1 GLN 77 H -0.02 0.28 -0.06 -0.55 8.47 8.12 2i33A1 GLN 77 HA 0.02 0.00 0.43 -0.75 4.36 4.07 2i33A1 GLN 77 HB2 0.05 0.12 0.13 -0.04 2.15 2.41 2i33A1 GLN 77 HB3 0.07 -0.01 0.03 -0.04 2.02 2.08 2i33A1 GLN 77 HG2 0.12 0.05 -0.02 -0.04 2.40 2.50 2i33A1 GLN 77 HG3 0.13 -0.02 -0.05 -0.04 2.39 2.42 2i33A1 GLN 77 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.89 2i33A1 GLN 77 HE22 0.14 0.06 -0.05 -0.04 7.69 7.79 2i33A1 ALA 78 H -0.06 0.63 -0.12 -0.55 8.40 8.30 2i33A1 ALA 78 HA -0.00 0.00 0.42 -0.75 4.34 4.01 2i33A1 ALA 78 HB3 -0.03 0.04 0.04 -0.04 1.41 1.43 2i33A1 MET 79 H -0.15 0.45 -0.27 -0.55 8.47 7.95 2i33A1 MET 79 HA -0.05 0.02 0.43 -0.75 4.52 4.17 2i33A1 MET 79 HB2 -0.13 0.06 0.15 -0.04 2.15 2.18 2i33A1 MET 79 HB3 -0.30 0.18 0.17 -0.04 2.03 2.03 2i33A1 MET 79 HG2 -0.01 -0.04 0.03 -0.04 2.63 2.58 2i33A1 MET 79 HG3 -0.04 -0.02 -0.02 -0.04 2.56 2.45 2i33A1 MET 79 HE3 -0.27 0.06 -0.10 -0.04 2.10 1.75 2i33A1 SER 80 H -0.15 0.42 -0.27 -0.55 8.46 7.92 2i33A1 SER 80 HA -0.00 0.11 0.38 -0.75 4.49 4.22 2i33A1 SER 80 HB2 -0.01 0.15 0.14 -0.04 3.95 4.19 2i33A1 SER 80 HB3 0.02 -0.18 -0.18 -0.04 3.93 3.55 2i33A1 VAL 81 H -0.01 0.50 -0.14 -0.55 8.24 8.04 2i33A1 VAL 81 HA 0.02 -0.06 0.42 -0.75 4.13 3.75 2i33A1 VAL 81 HB 0.01 0.16 0.14 -0.04 2.12 2.39 2i33A1 VAL 81 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.81 2i33A1 VAL 81 HG23 0.04 0.06 -0.02 -0.04 0.95 0.99 2i33A1 LYS 82 H -0.01 0.53 -0.18 -0.55 8.42 8.21 2i33A1 LYS 82 HA 0.01 0.05 0.38 -0.75 4.32 4.00 2i33A1 LYS 82 HB2 -0.00 0.06 0.15 -0.04 1.87 2.03 2i33A1 LYS 82 HB3 0.01 -0.03 0.03 -0.04 1.79 1.75 2i33A1 LYS 82 HG2 0.01 -0.04 -0.02 -0.04 1.46 1.37 2i33A1 LYS 82 HG3 -0.00 0.15 0.03 -0.04 1.46 1.60 2i33A1 LYS 82 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.58 2i33A1 LYS 82 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 2i33A1 LYS 82 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2i33A1 LYS 82 HE3 0.00 -0.03 -0.08 -0.04 2.99 2.84 2i33A1 THR 83 H 0.00 0.45 -0.14 -0.55 8.28 8.05 2i33A1 THR 83 HA 0.00 0.16 0.59 -0.75 4.39 4.39 2i33A1 THR 83 HB 0.00 -0.05 0.08 -0.04 4.32 4.31 2i33A1 THR 83 HG23 0.08 0.02 -0.01 -0.04 1.22 1.28 2i33A1 GLY 84 H -0.01 0.37 -0.30 -0.55 8.43 7.95 2i33A1 GLY 84 HA2 -0.01 -0.04 0.30 -0.51 4.01 3.75 2i33A1 GLY 84 HA3 -0.03 0.09 0.52 -0.51 4.01 4.09 2i33A1 LYS 85 H -0.05 0.16 -0.24 -0.55 8.42 7.74 2i33A1 LYS 85 HA -0.11 0.00 0.90 -0.75 4.32 4.36 2i33A1 LYS 85 HB2 -0.48 0.00 0.04 -0.04 1.87 1.39 2i33A1 LYS 85 HB3 -0.60 0.00 0.01 -0.04 1.79 1.16 2i33A1 LYS 85 HG2 -0.27 0.02 -0.10 -0.04 1.46 1.07 2i33A1 LYS 85 HG3 -0.22 0.00 -0.39 -0.04 1.46 0.81 2i33A1 LYS 85 HD2 -0.57 0.00 -0.04 -0.04 1.69 1.05 2i33A1 LYS 85 HD3 -0.95 -0.07 -0.03 -0.04 1.68 0.60 2i33A1 LYS 85 HE2 -0.18 -0.04 -0.01 -0.04 2.99 2.73 2i33A1 LYS 85 HE3 -0.19 -0.02 -0.02 -0.04 2.99 2.72 2i33A1 GLY 86 H -0.00 0.18 0.09 -0.55 8.43 8.15 2i33A1 GLY 86 HA2 0.08 0.06 0.37 -0.51 4.01 4.01 2i33A1 GLY 86 HA3 0.07 0.07 0.28 -0.51 4.01 3.92 2i33A1 TYR 87 H 0.20 0.09 0.13 -0.55 8.29 8.16 2i33A1 TYR 87 HA 0.19 0.03 0.40 -0.75 4.56 4.42 2i33A1 TYR 87 HB2 -0.10 0.02 0.08 -0.04 3.06 3.02 2i33A1 TYR 87 HB3 -0.15 0.00 0.08 -0.04 2.98 2.87 2i33A1 TYR 87 HD2 -0.55 0.02 -0.18 -0.04 7.15 6.40 2i33A1 TYR 87 HE2 -1.56 -0.00 -0.06 -0.04 6.85 5.19 2i33A1 PRO 88 HA -0.84 0.02 0.29 -0.51 4.44 3.39 2i33A1 PRO 88 HB2 -0.41 -0.07 0.17 -0.04 2.28 1.92 2i33A1 PRO 88 HB3 -1.64 0.03 0.07 -0.04 2.02 0.43 2i33A1 PRO 88 HG2 -0.18 0.02 -0.03 -0.04 2.03 1.80 2i33A1 PRO 88 HG3 -0.32 0.05 0.05 -0.04 2.03 1.77 2i33A1 PRO 88 HD2 -0.12 0.13 0.15 -0.04 3.68 3.80 2i33A1 PRO 88 HD3 -0.24 0.14 0.31 -0.04 3.65 3.82 2i33A1 TYR 89 H 0.15 0.64 0.10 -0.55 8.29 8.63 2i33A1 TYR 89 HA 0.03 -0.02 0.45 -0.75 4.56 4.26 2i33A1 TYR 89 HB2 0.02 0.05 0.02 -0.04 3.06 3.11 2i33A1 TYR 89 HB3 0.05 0.12 -0.11 -0.04 2.98 3.00 2i33A1 TYR 89 HD2 0.01 0.02 -0.06 -0.04 7.15 7.08 2i33A1 TYR 89 HE2 0.01 0.03 -0.04 -0.04 6.85 6.81 2i33A1 LYS 90 H -0.21 0.14 0.23 -0.55 8.42 8.03 2i33A1 LYS 90 HA -0.11 -0.06 0.33 -0.75 4.32 3.72 2i33A1 LYS 90 HB2 -0.25 0.19 -0.23 -0.04 1.87 1.54 2i33A1 LYS 90 HB3 -0.07 -0.02 0.14 -0.04 1.79 1.80 2i33A1 LYS 90 HG2 -0.36 -0.02 0.06 -0.04 1.46 1.10 2i33A1 LYS 90 HG3 -1.49 -0.03 -0.08 -0.04 1.46 -0.18 2i33A1 LYS 90 HD2 -0.29 0.05 -0.07 -0.04 1.69 1.34 2i33A1 LYS 90 HD3 -0.14 0.00 -0.02 -0.04 1.68 1.49 2i33A1 LYS 90 HE2 -0.13 -0.01 -0.00 -0.04 2.99 2.80 2i33A1 LYS 90 HE3 -0.21 -0.00 -0.02 -0.04 2.99 2.72 2i33A1 TRP 91 H 0.23 0.62 -0.45 -0.55 7.97 7.83 2i33A1 TRP 91 HA -0.27 0.09 0.45 -0.75 4.62 4.14 2i33A1 TRP 91 HB2 -0.32 -0.02 -0.01 -0.04 3.23 2.84 2i33A1 TRP 91 HB3 -0.21 0.06 0.13 -0.04 3.23 3.16 2i33A1 TRP 91 HD1 -0.03 0.02 -0.10 -0.04 7.22 7.07 2i33A1 TRP 91 HE1 0.07 -0.02 -0.05 -0.04 10.20 10.16 2i33A1 TRP 91 HE3 -1.37 0.06 -0.03 -0.04 7.59 6.21 2i33A1 TRP 91 HZ2 0.07 -0.03 -0.05 -0.04 7.44 7.39 2i33A1 TRP 91 HZ3 -0.21 0.02 -0.01 -0.04 7.13 6.89 2i33A1 TRP 91 HH2 0.11 -0.04 -0.04 -0.04 7.19 7.18 2i33A1 ASP 92 H 0.09 0.17 -0.03 -0.55 8.40 8.08 2i33A1 ASP 92 HA -0.18 0.05 0.41 -0.75 4.63 4.16 2i33A1 ASP 92 HB2 -0.01 -0.01 0.07 -0.04 2.71 2.72 2i33A1 ASP 92 HB3 -0.04 0.08 -0.02 -0.04 2.70 2.68 2i33A1 ASP 93 H -0.03 0.00 -0.37 -0.55 8.40 7.46 2i33A1 ASP 93 HA -0.06 0.09 0.40 -0.75 4.63 4.30 2i33A1 ASP 93 HB2 0.01 0.09 0.10 -0.04 2.71 2.87 2i33A1 ASP 93 HB3 0.00 0.07 -0.03 -0.04 2.70 2.70 2i33A1 TRP 94 H 0.12 0.48 -0.19 -0.55 7.97 7.84 2i33A1 TRP 94 HA -0.13 0.05 0.41 -0.75 4.62 4.20 2i33A1 TRP 94 HB2 0.04 0.03 0.11 -0.04 3.23 3.38 2i33A1 TRP 94 HB3 -0.46 0.14 0.25 -0.04 3.23 3.12 2i33A1 TRP 94 HD1 -1.60 -0.01 -0.04 -0.04 7.22 5.52 2i33A1 TRP 94 HE1 -0.20 -0.08 -0.05 -0.04 10.20 9.84 2i33A1 TRP 94 HE3 -0.03 0.06 -0.03 -0.04 7.59 7.55 2i33A1 TRP 94 HZ2 0.00 0.14 0.06 -0.04 7.44 7.60 2i33A1 TRP 94 HZ3 -0.01 0.09 -0.10 -0.04 7.13 7.07 2i33A1 TRP 94 HH2 -0.00 0.12 -0.13 -0.04 7.19 7.14 2i33A1 ILE 95 H -0.52 0.62 -0.02 -0.55 8.25 7.78 2i33A1 ILE 95 HA -0.78 -0.04 0.40 -0.75 4.18 3.02 2i33A1 ILE 95 HB -0.38 0.07 0.16 -0.04 1.89 1.70 2i33A1 ILE 95 HG12 -1.36 0.15 0.06 -0.04 1.49 0.29 2i33A1 ILE 95 HG13 -0.56 -0.09 -0.02 -0.04 1.21 0.49 2i33A1 ILE 95 HG23 -0.22 -0.02 -0.13 -0.04 0.93 0.52 2i33A1 ILE 95 HD13 -0.43 -0.02 -0.03 -0.04 0.88 0.36 2i33A1 ASN 96 H -0.25 0.59 -0.21 -0.55 8.53 8.11 2i33A1 ASN 96 HA -0.19 -0.03 0.40 -0.75 4.76 4.19 2i33A1 ASN 96 HB2 -0.13 0.12 0.14 -0.04 2.88 2.97 2i33A1 ASN 96 HB3 -0.11 -0.01 -0.00 -0.04 2.79 2.63 2i33A1 ASN 96 HD21 -0.06 -0.08 -0.05 -0.04 7.03 6.79 2i33A1 ASN 96 HD22 -0.07 -0.03 -0.08 -0.04 7.74 7.52 2i33A1 LYS 97 H -0.31 0.34 -0.31 -0.55 8.42 7.59 2i33A1 LYS 97 HA -0.16 0.05 0.49 -0.75 4.32 3.94 2i33A1 LYS 97 HB2 -0.42 0.07 0.11 -0.04 1.87 1.59 2i33A1 LYS 97 HB3 -0.19 -0.03 -0.00 -0.04 1.79 1.52 2i33A1 LYS 97 HG2 -0.08 -0.02 0.01 -0.04 1.46 1.33 2i33A1 LYS 97 HG3 -0.07 0.23 0.04 -0.04 1.46 1.61 2i33A1 LYS 97 HD2 0.07 -0.05 -0.06 -0.04 1.69 1.60 2i33A1 LYS 97 HD3 0.10 -0.04 -0.03 -0.04 1.68 1.67 2i33A1 LYS 97 HE2 -0.04 0.04 -0.00 -0.04 2.99 2.95 2i33A1 LYS 97 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 2i33A1 ALA 98 H -0.53 0.28 -0.25 -0.55 8.40 7.36 2i33A1 ALA 98 HA -0.38 -0.07 0.32 -0.75 4.34 3.46 2i33A1 ALA 98 HB3 -0.19 0.03 -0.10 -0.04 1.41 1.11 2i33A1 GLU 99 H -0.65 -0.01 -0.14 -0.55 8.60 7.25 2i33A1 GLU 99 HA -0.17 0.31 0.86 -0.75 4.29 4.54 2i33A1 GLU 99 HB2 -0.08 -0.01 0.08 -0.04 2.09 2.04 2i33A1 GLU 99 HB3 -0.16 0.19 -0.21 -0.04 1.99 1.76 2i33A1 GLU 99 HG2 -0.52 -0.06 -0.18 -0.04 2.34 1.54 2i33A1 GLU 99 HG3 -0.14 -0.06 -0.23 -0.04 2.34 1.86 2i33A1 ALA 100 H -0.38 -0.01 -0.05 -0.55 8.40 7.41 2i33A1 ALA 100 HA 0.27 0.06 0.50 -0.75 4.34 4.42 2i33A1 ALA 100 HB3 0.09 -0.04 -0.07 -0.04 1.41 1.35 2i33A1 GLU 101 H 0.13 0.10 0.25 -0.55 8.60 8.53 2i33A1 GLU 101 HA -0.00 0.19 0.73 -0.75 4.29 4.46 2i33A1 GLU 101 HB2 0.03 -0.11 0.10 -0.04 2.09 2.08 2i33A1 GLU 101 HB3 -0.01 0.13 0.06 -0.04 1.99 2.12 2i33A1 GLU 101 HG2 0.02 0.08 0.05 -0.04 2.34 2.45 2i33A1 GLU 101 HG3 0.07 -0.01 0.11 -0.04 2.34 2.46 2i33A1 ALA 102 H -0.03 0.16 0.17 -0.55 8.40 8.15 2i33A1 ALA 102 HA -0.04 0.25 0.70 -0.75 4.34 4.50 2i33A1 ALA 102 HB3 -0.06 -0.01 0.11 -0.04 1.41 1.41 2i33A1 LEU 103 H -0.08 0.58 0.23 -0.55 8.37 8.55 2i33A1 LEU 103 HA -0.24 0.10 0.44 -0.75 4.35 3.89 2i33A1 LEU 103 HB2 -0.13 0.10 -0.13 -0.04 1.64 1.44 2i33A1 LEU 103 HB3 -0.62 0.08 -0.07 -0.04 1.64 0.99 2i33A1 LEU 103 HG -0.10 -0.04 -0.44 -0.04 1.64 1.02 2i33A1 LEU 103 HD13 0.01 -0.04 -0.72 -0.04 0.93 0.14 2i33A1 LEU 103 HD23 -0.51 -0.01 -0.11 -0.04 0.89 0.22 2i33A1 PRO 104 HA -0.23 -0.01 0.35 -0.51 4.44 4.04 2i33A1 PRO 104 HB2 -0.60 0.03 0.16 -0.04 2.28 1.84 2i33A1 PRO 104 HB3 -1.02 0.03 0.11 -0.04 2.02 1.11 2i33A1 PRO 104 HG2 -0.33 0.00 0.15 -0.04 2.03 1.81 2i33A1 PRO 104 HG3 -0.27 0.07 0.12 -0.04 2.03 1.91 2i33A1 PRO 104 HD2 -0.63 0.11 0.16 -0.04 3.68 3.28 2i33A1 PRO 104 HD3 -0.40 0.13 0.20 -0.04 3.65 3.54 2i33A1 GLY 105 H -0.01 0.13 0.16 -0.55 8.43 8.16 2i33A1 GLY 105 HA2 0.20 -0.01 0.34 -0.51 4.01 4.03 2i33A1 GLY 105 HA3 0.20 0.17 0.32 -0.51 4.01 4.20 2i33A1 SER 106 H -0.26 0.55 -0.44 -0.55 8.46 7.77 2i33A1 SER 106 HA -1.44 0.09 0.18 -0.75 4.49 2.56 2i33A1 SER 106 HB2 -0.23 -0.04 0.03 -0.04 3.95 3.67 2i33A1 SER 106 HB3 -0.31 0.13 0.05 -0.04 3.93 3.76 2i33A1 ILE 107 H -0.12 0.15 -0.05 -0.55 8.25 7.68 2i33A1 ILE 107 HA -0.05 0.10 0.31 -0.75 4.18 3.78 2i33A1 ILE 107 HB -0.03 -0.07 0.08 -0.04 1.89 1.82 2i33A1 ILE 107 HG12 -0.06 -0.11 0.05 -0.04 1.49 1.32 2i33A1 ILE 107 HG13 -0.04 0.24 0.05 -0.04 1.21 1.41 2i33A1 ILE 107 HG23 -0.03 0.05 -0.09 -0.04 0.93 0.82 2i33A1 ILE 107 HD13 -0.05 -0.01 -0.21 -0.04 0.88 0.58 2i33A1 ASP 108 H -0.01 0.04 -0.26 -0.55 8.40 7.62 2i33A1 ASP 108 HA 0.02 0.09 0.30 -0.75 4.63 4.29 2i33A1 ASP 108 HB2 0.07 0.00 0.06 -0.04 2.71 2.80 2i33A1 ASP 108 HB3 0.06 0.05 -0.01 -0.04 2.70 2.76 2i33A1 PHE 109 H 0.06 0.44 -0.26 -0.55 8.34 8.03 2i33A1 PHE 109 HA 0.06 0.03 0.43 -0.75 4.62 4.38 2i33A1 PHE 109 HB2 0.06 -0.01 0.09 -0.04 3.15 3.25 2i33A1 PHE 109 HB3 -0.27 0.12 0.16 -0.04 3.06 3.03 2i33A1 PHE 109 HD2 -0.01 0.01 -0.05 -0.04 7.28 7.19 2i33A1 PHE 109 HE2 -0.10 0.01 -0.22 -0.04 7.38 7.03 2i33A1 PHE 109 HZ 0.29 0.03 -0.15 -0.04 7.32 7.46 2i33A1 LEU 110 H -0.06 0.61 -0.08 -0.55 8.37 8.30 2i33A1 LEU 110 HA -0.38 0.02 0.37 -0.75 4.35 3.61 2i33A1 LEU 110 HB2 -0.05 0.08 0.16 -0.04 1.64 1.79 2i33A1 LEU 110 HB3 -0.05 -0.03 0.02 -0.04 1.64 1.54 2i33A1 LEU 110 HG 0.01 0.18 0.05 -0.04 1.64 1.84 2i33A1 LEU 110 HD13 0.13 -0.03 -0.12 -0.04 0.93 0.86 2i33A1 LEU 110 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 2i33A1 LYS 111 H -0.06 0.70 -0.04 -0.55 8.42 8.47 2i33A1 LYS 111 HA -0.07 0.01 0.54 -0.75 4.32 4.05 2i33A1 LYS 111 HB2 -0.00 0.04 0.12 -0.04 1.87 1.98 2i33A1 LYS 111 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.71 2i33A1 LYS 111 HG2 -0.03 0.17 0.09 -0.04 1.46 1.64 2i33A1 LYS 111 HG3 -0.02 -0.06 -0.00 -0.04 1.46 1.34 2i33A1 LYS 111 HD2 -0.05 -0.07 0.03 -0.04 1.69 1.56 2i33A1 LYS 111 HD3 -0.03 0.20 0.04 -0.04 1.68 1.85 2i33A1 LYS 111 HE2 -0.03 -0.00 0.01 -0.04 2.99 2.93 2i33A1 LYS 111 HE3 -0.03 -0.03 0.02 -0.04 2.99 2.92 2i33A1 TYR 112 H 0.03 0.54 -0.22 -0.55 8.29 8.09 2i33A1 TYR 112 HA -0.06 0.01 0.50 -0.75 4.56 4.25 2i33A1 TYR 112 HB2 -0.02 0.00 0.13 -0.04 3.06 3.14 2i33A1 TYR 112 HB3 -0.15 0.13 0.21 -0.04 2.98 3.13 2i33A1 TYR 112 HD2 -0.03 0.00 -0.06 -0.04 7.15 7.02 2i33A1 TYR 112 HE2 0.05 0.00 -0.04 -0.04 6.85 6.82 2i33A1 THR 113 H -0.28 0.68 -0.04 -0.55 8.28 8.10 2i33A1 THR 113 HA -0.22 -0.00 0.37 -0.75 4.39 3.78 2i33A1 THR 113 HB -0.37 0.10 0.15 -0.04 4.32 4.17 2i33A1 THR 113 HG23 -0.14 0.02 -0.20 -0.04 1.22 0.86 2i33A1 GLU 114 H -0.18 0.60 -0.17 -0.55 8.60 8.30 2i33A1 GLU 114 HA -0.13 0.11 0.40 -0.75 4.29 3.91 2i33A1 GLU 114 HB2 -0.13 -0.01 0.11 -0.04 2.09 2.02 2i33A1 GLU 114 HB3 -0.11 0.13 0.16 -0.04 1.99 2.13 2i33A1 GLU 114 HG2 -0.09 0.02 -0.17 -0.04 2.34 2.06 2i33A1 GLU 114 HG3 -0.11 -0.03 0.04 -0.04 2.34 2.20 2i33A1 SER 115 H -0.18 0.45 -0.30 -0.55 8.46 7.89 2i33A1 SER 115 HA -0.10 -0.01 0.43 -0.75 4.49 4.05 2i33A1 SER 115 HB2 -0.10 -0.10 0.12 -0.04 3.95 3.82 2i33A1 SER 115 HB3 -0.11 0.07 0.17 -0.04 3.93 4.02 2i33A1 LYS 116 H -0.26 0.42 -0.37 -0.55 8.42 7.65 2i33A1 LYS 116 HA -0.16 0.08 0.68 -0.75 4.32 4.17 2i33A1 LYS 116 HB2 -0.20 0.10 0.10 -0.04 1.87 1.83 2i33A1 LYS 116 HB3 -0.12 -0.05 0.13 -0.04 1.79 1.71 2i33A1 LYS 116 HG2 -0.86 0.18 -0.04 -0.04 1.46 0.71 2i33A1 LYS 116 HG3 -0.37 -0.07 -0.04 -0.04 1.46 0.94 2i33A1 LYS 116 HD2 -0.15 0.02 0.04 -0.04 1.69 1.56 2i33A1 LYS 116 HD3 -0.32 -0.01 -0.12 -0.04 1.68 1.19 2i33A1 LYS 116 HE2 -0.05 -0.04 -0.03 -0.04 2.99 2.82 2i33A1 LYS 116 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2i33A1 GLY 117 H -0.11 0.40 -0.44 -0.55 8.43 7.75 2i33A1 GLY 117 HA2 -0.05 0.01 0.27 -0.51 4.01 3.73 2i33A1 GLY 117 HA3 -0.04 0.04 0.49 -0.51 4.01 4.00 2i33A1 VAL 118 H -0.08 0.36 -0.13 -0.55 8.24 7.84 2i33A1 VAL 118 HA 0.03 0.17 0.57 -0.75 4.13 4.14 2i33A1 VAL 118 HB -0.06 0.02 -0.02 -0.04 2.12 2.02 2i33A1 VAL 118 HG13 0.03 0.01 -0.38 -0.04 0.97 0.59 2i33A1 VAL 118 HG23 -0.00 0.00 -0.15 -0.04 0.95 0.76 2i33A1 ASP 119 H 0.10 0.43 0.23 -0.55 8.40 8.61 2i33A1 ASP 119 HA -0.10 0.03 0.52 -0.75 4.63 4.33 2i33A1 ASP 119 HB2 0.18 0.10 0.13 -0.04 2.71 3.07 2i33A1 ASP 119 HB3 -0.12 -0.01 -0.06 -0.04 2.70 2.47 2i33A1 ILE 120 H -0.36 0.16 0.17 -0.55 8.25 7.67 2i33A1 ILE 120 HA -0.21 0.17 0.90 -0.75 4.18 4.28 2i33A1 ILE 120 HB -0.40 -0.01 0.04 -0.04 1.89 1.47 2i33A1 ILE 120 HG12 -0.20 -0.02 -0.15 -0.04 1.49 1.08 2i33A1 ILE 120 HG13 -0.21 0.10 -0.35 -0.04 1.21 0.72 2i33A1 ILE 120 HG23 -0.72 -0.02 -0.26 -0.04 0.93 -0.11 2i33A1 ILE 120 HD13 -0.18 -0.01 -0.06 -0.04 0.88 0.59 2i33A1 TYR 121 H -0.08 0.67 0.35 -0.55 8.29 8.67 2i33A1 TYR 121 HA -0.04 0.33 1.04 -0.75 4.56 5.14 2i33A1 TYR 121 HB2 -0.05 -0.04 0.17 -0.04 3.06 3.11 2i33A1 TYR 121 HB3 -0.01 -0.05 0.01 -0.04 2.98 2.89 2i33A1 TYR 121 HD2 -0.13 0.05 -0.04 -0.04 7.15 6.99 2i33A1 TYR 121 HE2 -0.61 0.10 -0.07 -0.04 6.85 6.22 2i33A1 TYR 122 H 0.13 0.76 0.27 -0.55 8.29 8.90 2i33A1 TYR 122 HA 0.13 0.25 0.90 -0.75 4.56 5.09 2i33A1 TYR 122 HB2 0.08 -0.08 0.20 -0.04 3.06 3.21 2i33A1 TYR 122 HB3 0.09 -0.11 -0.07 -0.04 2.98 2.84 2i33A1 TYR 122 HD2 0.06 0.01 -0.17 -0.04 7.15 7.01 2i33A1 TYR 122 HE2 -0.03 0.12 -0.16 -0.04 6.85 6.74 2i33A1 ILE 123 H 0.21 0.49 0.13 -0.55 8.25 8.53 2i33A1 ILE 123 HA 0.15 0.29 0.86 -0.75 4.18 4.73 2i33A1 ILE 123 HB 0.17 -0.02 0.07 -0.04 1.89 2.06 2i33A1 ILE 123 HG12 0.13 0.05 -0.15 -0.04 1.49 1.48 2i33A1 ILE 123 HG13 0.18 0.01 -0.28 -0.04 1.21 1.08 2i33A1 ILE 123 HG23 0.10 -0.01 -0.12 -0.04 0.93 0.86 2i33A1 ILE 123 HD13 0.13 -0.01 -0.18 -0.04 0.88 0.78 2i33A1 SER 124 H 0.12 0.68 0.23 -0.55 8.46 8.95 2i33A1 SER 124 HA 0.12 0.01 0.88 -0.75 4.49 4.75 2i33A1 SER 124 HB2 0.15 -0.02 -0.16 -0.04 3.95 3.87 2i33A1 SER 124 HB3 0.12 0.17 -0.08 -0.04 3.93 4.10 2i33A1 ASN 125 H 0.09 0.06 0.15 -0.55 8.53 8.29 2i33A1 ASN 125 HA 0.07 0.28 0.86 -0.75 4.76 5.21 2i33A1 ASN 125 HB2 0.05 -0.07 0.10 -0.04 2.88 2.91 2i33A1 ASN 125 HB3 0.04 0.04 0.16 -0.04 2.79 2.98 2i33A1 ASN 125 HD21 0.02 -0.04 -0.12 -0.04 7.03 6.85 2i33A1 ASN 125 HD22 0.02 -0.05 -0.02 -0.04 7.74 7.65 2i33A1 ARG 126 H 0.13 -0.05 -0.25 -0.55 8.46 7.73 2i33A1 ARG 126 HA 0.20 0.03 0.60 -0.75 4.34 4.42 2i33A1 ARG 126 HB2 0.09 0.03 -0.10 -0.04 1.90 1.88 2i33A1 ARG 126 HB3 0.09 0.08 -0.05 -0.04 1.80 1.87 2i33A1 ARG 126 HG2 0.22 0.02 0.02 -0.04 1.67 1.88 2i33A1 ARG 126 HG3 0.21 -0.14 0.01 -0.04 1.67 1.71 2i33A1 ARG 126 HD2 0.08 -0.01 -0.07 -0.04 3.22 3.18 2i33A1 ARG 126 HD3 0.02 0.10 -0.06 -0.04 3.22 3.24 2i33A1 LYS 127 H 0.11 0.05 0.11 -0.55 8.42 8.14 2i33A1 LYS 127 HA 0.06 0.36 0.52 -0.75 4.32 4.50 2i33A1 LYS 127 HB2 0.06 -0.08 0.06 -0.04 1.87 1.86 2i33A1 LYS 127 HB3 0.04 -0.00 0.08 -0.04 1.79 1.87 2i33A1 LYS 127 HG2 0.06 0.12 0.01 -0.04 1.46 1.62 2i33A1 LYS 127 HG3 0.12 -0.05 0.08 -0.04 1.46 1.56 2i33A1 LYS 127 HD2 0.05 0.01 0.01 -0.04 1.69 1.72 2i33A1 LYS 127 HD3 0.06 0.04 0.01 -0.04 1.68 1.75 2i33A1 LYS 127 HE2 0.15 -0.03 0.01 -0.04 2.99 3.08 2i33A1 LYS 127 HE3 0.06 -0.03 -0.02 -0.04 2.99 2.96 2i33A1 THR 128 H 0.04 0.50 0.13 -0.55 8.28 8.40 2i33A1 THR 128 HA 0.03 0.07 0.30 -0.75 4.39 4.05 2i33A1 THR 128 HB 0.02 0.03 0.02 -0.04 4.32 4.35 2i33A1 THR 128 HG23 0.03 0.04 -0.28 -0.04 1.22 0.97 2i33A1 ASN 129 H 0.02 0.08 -0.33 -0.55 8.53 7.76 2i33A1 ASN 129 HA 0.00 0.17 0.56 -0.75 4.76 4.74 2i33A1 ASN 129 HB2 -0.00 0.05 0.15 -0.04 2.88 3.04 2i33A1 ASN 129 HB3 0.01 0.03 0.07 -0.04 2.79 2.85 2i33A1 ASN 129 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 2i33A1 ASN 129 HD22 0.01 0.05 0.01 -0.04 7.74 7.77 2i33A1 GLN 130 H 0.01 0.61 -0.52 -0.55 8.47 8.03 2i33A1 GLN 130 HA -0.04 0.16 0.76 -0.75 4.36 4.48 2i33A1 GLN 130 HB2 0.02 0.13 0.03 -0.04 2.15 2.29 2i33A1 GLN 130 HB3 -0.05 -0.03 0.10 -0.04 2.02 2.00 2i33A1 GLN 130 HG2 -0.04 0.08 -0.06 -0.04 2.40 2.35 2i33A1 GLN 130 HG3 0.01 -0.08 -0.22 -0.04 2.39 2.07 2i33A1 GLN 130 HE21 0.11 -0.03 -0.03 -0.04 6.97 6.98 2i33A1 GLN 130 HE22 -0.03 0.06 -0.00 -0.04 7.69 7.68 2i33A1 LEU 131 H -0.00 0.43 -0.26 -0.55 8.37 7.99 2i33A1 LEU 131 HA -0.01 0.05 0.32 -0.75 4.35 3.96 2i33A1 LEU 131 HB2 0.01 0.10 0.15 -0.04 1.64 1.87 2i33A1 LEU 131 HB3 0.00 0.00 0.13 -0.04 1.64 1.74 2i33A1 LEU 131 HG 0.00 -0.05 -0.23 -0.04 1.64 1.32 2i33A1 LEU 131 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.89 2i33A1 LEU 131 HD23 0.02 -0.00 0.03 -0.04 0.89 0.89 2i33A1 ASP 132 H -0.03 0.17 -0.17 -0.55 8.40 7.82 2i33A1 ASP 132 HA -0.03 0.09 0.33 -0.75 4.63 4.26 2i33A1 ASP 132 HB2 -0.04 0.00 0.08 -0.04 2.71 2.71 2i33A1 ASP 132 HB3 -0.04 0.08 0.01 -0.04 2.70 2.70 2i33A1 ALA 133 H -0.07 0.07 -0.30 -0.55 8.40 7.56 2i33A1 ALA 133 HA -0.11 0.13 0.33 -0.75 4.34 3.94 2i33A1 ALA 133 HB3 -0.14 0.07 -0.00 -0.04 1.41 1.30 2i33A1 THR 134 H -0.07 0.41 -0.32 -0.55 8.28 7.74 2i33A1 THR 134 HA -0.12 -0.01 0.43 -0.75 4.39 3.95 2i33A1 THR 134 HB -0.04 0.10 0.11 -0.04 4.32 4.45 2i33A1 THR 134 HG23 -0.06 -0.02 -0.15 -0.04 1.22 0.95 2i33A1 ILE 135 H -0.06 0.78 0.01 -0.55 8.25 8.43 2i33A1 ILE 135 HA -0.08 0.00 0.39 -0.75 4.18 3.74 2i33A1 ILE 135 HB -0.04 0.08 0.15 -0.04 1.89 2.04 2i33A1 ILE 135 HG12 -0.02 0.05 -0.22 -0.04 1.49 1.26 2i33A1 ILE 135 HG13 -0.02 0.02 -0.04 -0.04 1.21 1.13 2i33A1 ILE 135 HG23 -0.04 0.03 -0.10 -0.04 0.93 0.78 2i33A1 ILE 135 HD13 -0.00 -0.04 -0.07 -0.04 0.88 0.73 2i33A1 LYS 136 H -0.08 0.52 -0.22 -0.55 8.42 8.09 2i33A1 LYS 136 HA -0.07 -0.01 0.34 -0.75 4.32 3.83 2i33A1 LYS 136 HB2 -0.08 0.02 0.13 -0.04 1.87 1.89 2i33A1 LYS 136 HB3 -0.11 0.15 0.18 -0.04 1.79 1.96 2i33A1 ASN 137 H -0.13 0.47 -0.14 -0.55 8.53 8.18 2i33A1 ASN 137 HA -0.13 0.23 0.43 -0.75 4.76 4.53 2i33A1 ASN 137 HB2 -0.20 0.10 0.16 -0.04 2.88 2.90 2i33A1 ASN 137 HB3 -0.15 -0.02 0.05 -0.04 2.79 2.63 2i33A1 ASN 137 HD21 -0.11 0.51 -0.08 -0.04 7.03 7.31 2i33A1 ASN 137 HD22 -0.11 -0.04 0.05 -0.04 7.74 7.60 2i33A1 LEU 138 H -0.12 0.62 -0.13 -0.55 8.37 8.19 2i33A1 LEU 138 HA -0.13 -0.04 0.39 -0.75 4.35 3.81 2i33A1 LEU 138 HB2 -0.15 0.10 0.13 -0.04 1.64 1.67 2i33A1 LEU 138 HB3 -0.20 0.01 -0.04 -0.04 1.64 1.37 2i33A1 LEU 138 HG -0.19 0.02 -0.03 -0.04 1.64 1.40 2i33A1 LEU 138 HD13 -0.42 -0.01 -0.16 -0.04 0.93 0.30 2i33A1 LEU 138 HD23 -0.34 -0.02 -0.11 -0.04 0.89 0.39 2i33A1 GLU 139 H -0.09 0.76 -0.05 -0.55 8.60 8.68 2i33A1 GLU 139 HA -0.06 0.03 0.51 -0.75 4.29 4.02 2i33A1 GLU 139 HB2 -0.06 0.13 0.16 -0.04 2.09 2.27 2i33A1 GLU 139 HB3 -0.05 -0.05 0.03 -0.04 1.99 1.87 2i33A1 GLU 139 HG2 -0.05 -0.06 0.05 -0.04 2.34 2.24 2i33A1 GLU 139 HG3 -0.06 0.15 0.09 -0.04 2.34 2.48 2i33A1 ARG 140 H -0.08 0.52 -0.16 -0.55 8.46 8.19 2i33A1 ARG 140 HA -0.05 -0.02 0.38 -0.75 4.34 3.90 2i33A1 ARG 140 HB2 -0.08 0.05 0.19 -0.04 1.90 2.01 2i33A1 ARG 140 HB3 -0.09 0.15 0.22 -0.04 1.80 2.04 2i33A1 ARG 140 HG2 -0.05 -0.05 -0.15 -0.04 1.67 1.38 2i33A1 ARG 140 HG3 -0.06 -0.08 0.07 -0.04 1.67 1.57 2i33A1 ARG 140 HD2 -0.09 0.13 0.14 -0.04 3.22 3.35 2i33A1 ARG 140 HD3 -0.10 0.02 0.05 -0.04 3.22 3.15 2i33A1 VAL 141 H -0.07 0.34 -0.31 -0.55 8.24 7.65 2i33A1 VAL 141 HA -0.04 0.09 0.57 -0.75 4.13 4.00 2i33A1 VAL 141 HB -0.05 -0.15 0.14 -0.04 2.12 2.02 2i33A1 VAL 141 HG13 -0.05 0.02 -0.02 -0.04 0.97 0.88 2i33A1 VAL 141 HG23 -0.08 0.01 -0.04 -0.04 0.95 0.80 2i33A1 GLY 142 H -0.05 0.34 -0.38 -0.55 8.43 7.79 2i33A1 GLY 142 HA2 -0.04 0.05 0.25 -0.51 4.01 3.76 2i33A1 GLY 142 HA3 -0.04 0.01 0.45 -0.51 4.01 3.93 2i33A1 ALA 143 H -0.07 0.44 -0.01 -0.55 8.40 8.22 2i33A1 ALA 143 HA -0.01 0.06 0.42 -0.75 4.34 4.05 2i33A1 ALA 143 HB3 -0.09 -0.03 -0.02 -0.04 1.41 1.24 2i33A1 PRO 144 HA -0.04 0.06 0.50 -0.51 4.44 4.46 2i33A1 PRO 144 HB2 -0.10 0.03 -0.07 -0.04 2.28 2.11 2i33A1 PRO 144 HB3 -0.06 0.05 0.06 -0.04 2.02 2.02 2i33A1 PRO 144 HG2 -0.05 0.02 -0.08 -0.04 2.03 1.88 2i33A1 PRO 144 HG3 -0.07 0.10 -0.27 -0.04 2.03 1.75 2i33A1 PRO 144 HD2 0.05 0.00 0.12 -0.04 3.68 3.82 2i33A1 PRO 144 HD3 -0.02 0.23 0.16 -0.04 3.65 3.97 2i33A1 GLN 145 H -0.08 0.13 0.10 -0.55 8.47 8.07 2i33A1 GLN 145 HA -0.15 -0.01 0.28 -0.75 4.36 3.73 2i33A1 GLN 145 HB2 -0.24 0.16 -0.28 -0.04 2.15 1.74 2i33A1 GLN 145 HB3 -0.75 -0.01 0.19 -0.04 2.02 1.41 2i33A1 GLN 145 HG2 -0.53 -0.00 0.03 -0.04 2.40 1.85 2i33A1 GLN 145 HG3 -0.24 -0.04 -0.02 -0.04 2.39 2.05 2i33A1 GLN 145 HE21 -0.19 0.28 -0.01 -0.04 6.97 7.01 2i33A1 GLN 145 HE22 -0.18 -0.03 -0.02 -0.04 7.69 7.42 2i33A1 ALA 146 H -0.02 0.13 -0.29 -0.55 8.40 7.67 2i33A1 ALA 146 HA 0.00 0.12 0.44 -0.75 4.34 4.15 2i33A1 ALA 146 HB3 -0.07 0.04 -0.01 -0.04 1.41 1.33 2i33A1 THR 147 H 0.11 0.53 -0.08 -0.55 8.28 8.29 2i33A1 THR 147 HA 0.04 0.24 0.92 -0.75 4.39 4.83 2i33A1 THR 147 HB 0.07 -0.06 0.06 -0.04 4.32 4.36 2i33A1 THR 147 HG23 0.03 0.02 -0.28 -0.04 1.22 0.95 2i33A1 LYS 148 H 0.05 0.19 0.15 -0.55 8.42 8.25 2i33A1 LYS 148 HA 0.06 0.12 0.38 -0.75 4.32 4.12 2i33A1 GLU 149 H 0.09 0.01 -0.34 -0.55 8.60 7.81 2i33A1 GLU 149 HA 0.02 0.09 0.30 -0.75 4.29 3.94 2i33A1 GLU 149 HB2 0.13 -0.04 -0.00 -0.04 2.09 2.14 2i33A1 GLU 149 HB3 -0.07 0.08 0.01 -0.04 1.99 1.96 2i33A1 GLU 149 HG2 0.05 0.05 -0.00 -0.04 2.34 2.39 2i33A1 GLU 149 HG3 0.03 0.03 -0.01 -0.04 2.34 2.35 2i33A1 HIS 150 H 0.19 0.27 -0.29 -0.55 8.41 8.03 2i33A1 HIS 150 HA 0.13 0.20 0.95 -0.75 4.63 5.16 2i33A1 HIS 150 HB2 0.03 0.08 0.21 -0.04 3.26 3.54 2i33A1 HIS 150 HB3 -0.17 0.11 0.26 -0.04 3.20 3.36 2i33A1 HIS 150 HD2 -0.01 -0.17 -0.11 -0.04 6.97 6.64 2i33A1 HIS 150 HE1 -0.23 -0.02 -0.01 -0.04 7.75 7.45 2i33A1 ILE 151 H 0.17 0.32 -0.02 -0.55 8.25 8.17 2i33A1 ILE 151 HA 0.28 0.15 0.87 -0.75 4.18 4.72 2i33A1 ILE 151 HB 0.09 -0.04 0.07 -0.04 1.89 1.97 2i33A1 ILE 151 HG12 0.03 -0.00 -0.10 -0.04 1.49 1.37 2i33A1 ILE 151 HG13 0.21 0.06 -0.10 -0.04 1.21 1.33 2i33A1 ILE 151 HG23 0.06 -0.04 -0.18 -0.04 0.93 0.73 2i33A1 ILE 151 HD13 -0.01 -0.05 -0.29 -0.04 0.88 0.48 2i33A1 LEU 152 H 0.18 0.76 0.21 -0.55 8.37 8.97 2i33A1 LEU 152 HA 0.08 0.13 0.73 -0.75 4.35 4.53 2i33A1 LEU 152 HB2 0.11 -0.11 0.14 -0.04 1.64 1.74 2i33A1 LEU 152 HB3 0.07 -0.02 0.03 -0.04 1.64 1.67 2i33A1 LEU 152 HG 0.20 0.07 -0.27 -0.04 1.64 1.60 2i33A1 LEU 152 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.79 2i33A1 LEU 152 HD23 0.09 0.06 -0.38 -0.04 0.89 0.62 2i33A1 LEU 153 H 0.07 0.17 0.09 -0.55 8.37 8.15 2i33A1 LEU 153 HA 0.08 0.30 0.68 -0.75 4.35 4.66 2i33A1 LEU 153 HB2 0.05 -0.08 -0.16 -0.04 1.64 1.41 2i33A1 LEU 153 HB3 0.06 0.15 -0.33 -0.04 1.64 1.48 2i33A1 LEU 153 HG 0.06 0.10 -0.24 -0.04 1.64 1.52 2i33A1 LEU 153 HD13 0.03 -0.01 -0.30 -0.04 0.93 0.60 2i33A1 LEU 153 HD23 0.08 -0.02 -0.28 -0.04 0.89 0.62 2i33A1 GLN 154 H 0.06 0.66 0.22 -0.55 8.47 8.86 2i33A1 GLN 154 HA 0.04 0.07 0.58 -0.75 4.36 4.30 2i33A1 GLN 154 HB2 0.05 -0.05 0.11 -0.04 2.15 2.22 2i33A1 GLN 154 HB3 0.05 -0.02 0.03 -0.04 2.02 2.04 2i33A1 GLN 154 HG2 0.03 0.21 -0.09 -0.04 2.40 2.51 2i33A1 GLN 154 HG3 0.03 -0.01 -0.01 -0.04 2.39 2.36 2i33A1 GLN 154 HE21 0.01 -0.26 0.02 -0.04 6.97 6.70 2i33A1 GLN 154 HE22 0.02 0.27 -0.16 -0.04 7.69 7.78 2i33A1 ASP 155 H 0.03 0.15 0.19 -0.55 8.40 8.22 2i33A1 ASP 155 HA 0.03 0.04 0.63 -0.75 4.63 4.57 2i33A1 ASP 155 HB2 0.02 -0.07 0.09 -0.04 2.71 2.71 2i33A1 ASP 155 HB3 0.02 0.14 0.06 -0.04 2.70 2.88 2i33A1 PRO 156 HA 0.02 0.04 0.59 -0.51 4.44 4.57 2i33A1 PRO 156 HB2 0.01 0.07 0.05 -0.04 2.28 2.37 2i33A1 PRO 156 HB3 0.02 0.02 0.13 -0.04 2.02 2.15 2i33A1 PRO 156 HG2 0.02 0.08 0.12 -0.04 2.03 2.20 2i33A1 PRO 156 HG3 0.02 -0.00 0.13 -0.04 2.03 2.13 2i33A1 PRO 156 HD2 0.02 0.13 0.25 -0.04 3.68 4.04 2i33A1 PRO 156 HD3 0.02 0.07 0.27 -0.04 3.65 3.97 2i33A1 LYS 157 H 0.02 0.13 0.14 -0.55 8.42 8.15 2i33A1 LYS 157 HA 0.01 -0.01 0.31 -0.75 4.32 3.88 2i33A1 GLU 158 H 0.02 0.34 -0.70 -0.55 8.60 7.71 2i33A1 GLU 158 HA 0.01 0.02 0.52 -0.75 4.29 4.09 2i33A1 GLU 158 HB2 0.02 -0.04 0.04 -0.04 2.09 2.07 2i33A1 GLU 158 HB3 0.02 0.06 0.09 -0.04 1.99 2.11 2i33A1 GLU 158 HG2 0.02 0.14 -0.43 -0.04 2.34 2.03 2i33A1 GLU 158 HG3 0.01 -0.04 -0.04 -0.04 2.34 2.23 2i33A1 LYS 159 H 0.00 0.15 0.17 -0.55 8.42 8.18 2i33A1 GLY 160 H -0.01 0.15 0.11 -0.55 8.43 8.13 2i33A1 GLY 160 HA2 -0.00 0.01 0.32 -0.51 4.01 3.82 2i33A1 GLY 160 HA3 -0.01 -0.02 0.31 -0.51 4.01 3.78 2i33A1 LYS 161 H 0.01 0.11 0.18 -0.55 8.42 8.17 2i33A1 LYS 161 HA 0.03 0.24 0.79 -0.75 4.32 4.63 2i33A1 LYS 161 HB2 0.02 0.15 -0.01 -0.04 1.87 1.99 2i33A1 LYS 161 HB3 0.06 0.01 0.00 -0.04 1.79 1.83 2i33A1 LYS 161 HG2 0.06 0.07 -0.26 -0.04 1.46 1.29 2i33A1 LYS 161 HG3 0.03 -0.14 -0.41 -0.04 1.46 0.90 2i33A1 LYS 161 HD2 0.01 0.08 -0.12 -0.04 1.69 1.63 2i33A1 LYS 161 HD3 0.07 0.11 -0.10 -0.04 1.68 1.72 2i33A1 LYS 161 HE2 0.08 -0.02 -0.36 -0.04 2.99 2.65 2i33A1 LYS 161 HE3 0.05 -0.12 -0.13 -0.04 2.99 2.74 2i33A1 GLU 162 H 0.01 0.13 0.09 -0.55 8.60 8.28 2i33A1 GLU 162 HA 0.03 0.09 0.26 -0.75 4.29 3.92 2i33A1 GLU 162 HB2 0.00 -0.04 0.12 -0.04 2.09 2.13 2i33A1 GLU 162 HB3 0.01 0.06 0.06 -0.04 1.99 2.07 2i33A1 GLU 162 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 2i33A1 GLU 162 HG3 0.01 0.04 -0.12 -0.04 2.34 2.23 2i33A1 LYS 163 H 0.02 0.12 -0.33 -0.55 8.42 7.67 2i33A1 LYS 163 HA 0.02 0.10 0.39 -0.75 4.32 4.07 2i33A1 LYS 163 HB2 0.01 0.02 0.03 -0.04 1.87 1.89 2i33A1 LYS 163 HB3 0.02 -0.01 -0.01 -0.04 1.79 1.75 2i33A1 LYS 163 HG2 0.01 0.04 -0.26 -0.04 1.46 1.21 2i33A1 LYS 163 HG3 0.01 0.02 -0.00 -0.04 1.46 1.45 2i33A1 LYS 163 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2i33A1 LYS 163 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 2i33A1 LYS 163 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 2i33A1 LYS 163 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 2i33A1 ARG 164 H 0.03 0.16 -0.22 -0.55 8.46 7.88 2i33A1 ARG 164 HA 0.01 0.10 0.51 -0.75 4.34 4.21 2i33A1 ARG 164 HB2 0.06 0.04 0.08 -0.04 1.90 2.03 2i33A1 ARG 164 HB3 0.05 0.04 -0.03 -0.04 1.80 1.82 2i33A1 ARG 164 HG2 0.03 0.04 -0.03 -0.04 1.67 1.67 2i33A1 ARG 164 HG3 0.03 -0.12 -0.06 -0.04 1.67 1.48 2i33A1 ARG 164 HD2 0.07 0.09 -0.09 -0.04 3.22 3.25 2i33A1 ARG 164 HD3 0.05 0.17 -0.24 -0.04 3.22 3.16 2i33A1 ARG 165 H 0.07 0.44 -0.12 -0.55 8.46 8.30 2i33A1 ARG 165 HA 0.12 0.06 0.39 -0.75 4.34 4.16 2i33A1 ARG 165 HB2 0.09 0.03 0.10 -0.04 1.90 2.07 2i33A1 ARG 165 HB3 0.20 0.01 -0.07 -0.04 1.80 1.90 2i33A1 ARG 165 HG2 0.33 0.03 -0.04 -0.04 1.67 1.95 2i33A1 ARG 165 HG3 0.13 0.03 -0.10 -0.04 1.67 1.69 2i33A1 ARG 165 HD2 0.05 0.01 -0.11 -0.04 3.22 3.13 2i33A1 ARG 165 HD3 0.06 0.11 -0.20 -0.04 3.22 3.14 2i33A1 GLU 166 H 0.04 0.61 -0.15 -0.55 8.60 8.55 2i33A1 GLU 166 HA 0.05 0.02 0.32 -0.75 4.29 3.93 2i33A1 GLU 166 HB2 0.03 0.02 0.10 -0.04 2.09 2.20 2i33A1 GLU 166 HB3 0.02 0.07 0.09 -0.04 1.99 2.14 2i33A1 GLU 166 HG2 0.03 -0.01 0.02 -0.04 2.34 2.34 2i33A1 GLU 166 HG3 0.02 -0.04 -0.02 -0.04 2.34 2.26 2i33A1 LEU 167 H 0.01 0.40 -0.26 -0.55 8.37 7.98 2i33A1 LEU 167 HA -0.01 0.02 0.42 -0.75 4.35 4.03 2i33A1 VAL 168 H -0.06 0.53 -0.14 -0.55 8.24 8.02 2i33A1 VAL 168 HA -0.25 0.06 0.44 -0.75 4.13 3.63 2i33A1 VAL 168 HB -0.09 0.06 0.12 -0.04 2.12 2.17 2i33A1 VAL 168 HG13 -0.34 -0.00 -0.23 -0.04 0.97 0.36 2i33A1 VAL 168 HG23 -0.50 0.03 0.00 -0.04 0.95 0.44 2i33A1 SER 169 H 0.02 0.56 -0.15 -0.55 8.46 8.35 2i33A1 SER 169 HA 0.07 0.00 0.41 -0.75 4.49 4.21 2i33A1 SER 169 HB2 0.08 0.00 0.13 -0.04 3.95 4.12 2i33A1 SER 169 HB3 0.10 0.00 0.10 -0.04 3.93 4.08 2i33A1 GLN 170 H 0.01 0.31 -0.65 -0.55 8.47 7.60 2i33A1 GLN 170 HA 0.02 0.00 0.47 -0.75 4.36 4.10 2i33A1 GLN 170 HB2 0.01 0.21 0.14 -0.04 2.15 2.47 2i33A1 GLN 170 HB3 0.01 -0.09 0.04 -0.04 2.02 1.94 2i33A1 GLN 170 HG2 0.01 -0.08 0.03 -0.04 2.40 2.32 2i33A1 GLN 170 HG3 0.01 0.24 0.16 -0.04 2.39 2.76 2i33A1 GLN 170 HE21 0.00 -0.06 -0.02 -0.04 6.97 6.85 2i33A1 GLN 170 HE22 0.01 -0.02 -0.14 -0.04 7.69 7.50 2i33A1 THR 171 H 0.06 0.41 -0.13 -0.55 8.28 8.07 2i33A1 THR 171 HA -0.05 0.12 0.75 -0.75 4.39 4.46 2i33A1 THR 171 HB -0.11 -0.05 0.05 -0.04 4.32 4.17 2i33A1 THR 171 HG23 0.01 -0.03 -0.09 -0.04 1.22 1.07 2i33A1 HIS 172 H 0.12 0.35 0.08 -0.55 8.41 8.41 2i33A1 HIS 172 HA 0.03 0.28 0.88 -0.75 4.63 5.06 2i33A1 HIS 172 HB2 -0.02 -0.05 -0.16 -0.04 3.26 2.99 2i33A1 HIS 172 HB3 0.06 0.01 -0.26 -0.04 3.20 2.96 2i33A1 HIS 172 HD2 0.13 0.20 -0.38 -0.04 6.97 6.87 2i33A1 HIS 172 HE1 0.09 -0.05 -0.08 -0.04 7.75 7.67 2i33A1 ASP 173 H 0.09 0.58 -0.07 -0.55 8.40 8.44 2i33A1 ASP 173 HA 0.07 0.12 0.87 -0.75 4.63 4.93 2i33A1 ASP 173 HB2 0.05 0.13 0.08 -0.04 2.71 2.93 2i33A1 ASP 173 HB3 0.05 0.05 -0.02 -0.04 2.70 2.75 2i33A1 ILE 174 H 0.07 0.15 -0.01 -0.55 8.25 7.92 2i33A1 ILE 174 HA -0.00 0.16 0.45 -0.75 4.18 4.04 2i33A1 ILE 174 HB -0.01 -0.04 0.08 -0.04 1.89 1.88 2i33A1 ILE 174 HG12 -0.03 0.03 -0.24 -0.04 1.49 1.21 2i33A1 ILE 174 HG13 0.05 0.05 -0.19 -0.04 1.21 1.07 2i33A1 ILE 174 HG23 -0.68 -0.04 -0.20 -0.04 0.93 -0.03 2i33A1 ILE 174 HD13 0.11 -0.02 -0.05 -0.04 0.88 0.87 2i33A1 VAL 175 H 0.02 0.67 0.46 -0.55 8.24 8.84 2i33A1 VAL 175 HA 0.04 0.14 0.70 -0.75 4.13 4.25 2i33A1 VAL 175 HB 0.06 -0.00 0.13 -0.04 2.12 2.26 2i33A1 VAL 175 HG13 0.05 0.04 -0.04 -0.04 0.97 0.99 2i33A1 VAL 175 HG23 0.10 0.05 0.02 -0.04 0.95 1.07 2i33A1 LEU 176 H -0.07 0.18 0.16 -0.55 8.37 8.09 2i33A1 LEU 176 HA 0.04 0.28 0.78 -0.75 4.35 4.69 2i33A1 LEU 176 HB2 0.29 -0.11 0.03 -0.04 1.64 1.81 2i33A1 LEU 176 HB3 -0.11 -0.02 -0.05 -0.04 1.64 1.41 2i33A1 LEU 176 HG 0.10 0.07 -0.48 -0.04 1.64 1.29 2i33A1 LEU 176 HD13 0.33 -0.04 -0.08 -0.04 0.93 1.09 2i33A1 LEU 176 HD23 -0.07 -0.01 0.05 -0.04 0.89 0.82 2i33A1 PHE 177 H 0.28 0.74 0.41 -0.55 8.34 9.21 2i33A1 PHE 177 HA 0.31 0.25 1.02 -0.75 4.62 5.45 2i33A1 PHE 177 HB2 0.45 -0.07 0.17 -0.04 3.15 3.66 2i33A1 PHE 177 HB3 0.39 0.08 0.02 -0.04 3.06 3.52 2i33A1 PHE 177 HD2 0.27 0.11 -0.03 -0.04 7.28 7.59 2i33A1 PHE 177 HE2 0.16 0.02 -0.08 -0.04 7.38 7.43 2i33A1 PHE 177 HZ 0.14 -0.00 -0.06 -0.04 7.32 7.35 2i33A1 PHE 178 H 0.58 0.54 0.40 -0.55 8.34 9.31 2i33A1 PHE 178 HA 0.36 0.31 1.06 -0.75 4.62 5.60 2i33A1 PHE 178 HB2 0.33 -0.06 0.21 -0.04 3.15 3.58 2i33A1 PHE 178 HB3 0.45 -0.00 -0.02 -0.04 3.06 3.45 2i33A1 PHE 178 HD2 0.17 0.08 -0.14 -0.04 7.28 7.35 2i33A1 PHE 178 HE2 -0.03 0.02 -0.13 -0.04 7.38 7.19 2i33A1 PHE 178 HZ -0.19 0.03 -0.11 -0.04 7.32 7.00 2i33A1 GLY 179 H 0.45 0.76 0.38 -0.55 8.43 9.47 2i33A1 GLY 179 HA2 0.25 0.01 0.47 -0.51 4.01 4.23 2i33A1 GLY 179 HA3 -0.08 -0.01 0.36 -0.51 4.01 3.77 2i33A1 ASP 180 H 0.09 0.07 0.13 -0.55 8.40 8.14 2i33A1 ASP 180 HA 0.15 0.28 1.02 -0.75 4.63 5.34 2i33A1 ASP 180 HB2 0.12 -0.01 0.06 -0.04 2.71 2.84 2i33A1 ASP 180 HB3 0.25 0.28 -0.09 -0.04 2.70 3.09 2i33A1 ASN 181 H -0.11 0.16 0.05 -0.55 8.53 8.08 2i33A1 ASN 181 HA -0.00 0.18 0.90 -0.75 4.76 5.08 2i33A1 ASN 181 HB2 0.01 0.11 -0.05 -0.04 2.88 2.91 2i33A1 ASN 181 HB3 -0.05 0.01 0.09 -0.04 2.79 2.80 2i33A1 ASN 181 HD21 0.05 -0.01 0.10 -0.04 7.03 7.13 2i33A1 ASN 181 HD22 0.04 0.13 0.06 -0.04 7.74 7.93 2i33A1 LEU 182 H -0.05 0.18 0.11 -0.55 8.37 8.06 2i33A1 LEU 182 HA -0.15 0.16 0.24 -0.75 4.35 3.85 2i33A1 LEU 182 HB2 -0.07 -0.06 0.07 -0.04 1.64 1.54 2i33A1 LEU 182 HB3 -0.73 0.10 -0.04 -0.04 1.64 0.92 2i33A1 LEU 182 HG -0.13 -0.06 0.02 -0.04 1.64 1.42 2i33A1 LEU 182 HD13 -0.12 0.02 -0.06 -0.04 0.93 0.73 2i33A1 LEU 182 HD23 -0.39 0.03 -0.09 -0.04 0.89 0.40 2i33A1 SER 183 H -0.04 -0.05 -0.34 -0.55 8.46 7.48 2i33A1 SER 183 HA 0.05 0.17 0.32 -0.75 4.49 4.27 2i33A1 SER 183 HB2 -0.00 -0.04 0.09 -0.04 3.95 3.95 2i33A1 SER 183 HB3 0.04 0.07 -0.00 -0.04 3.93 3.99 2i33A1 ASP 184 H -0.36 0.55 -0.51 -0.55 8.40 7.53 2i33A1 ASP 184 HA -0.13 0.07 0.64 -0.75 4.63 4.45 2i33A1 ASP 184 HB2 -0.82 0.11 -0.06 -0.04 2.71 1.90 2i33A1 ASP 184 HB3 -0.22 0.10 0.05 -0.04 2.70 2.59 2i33A1 PHE 185 H -0.43 0.46 -0.28 -0.55 8.34 7.53 2i33A1 PHE 185 HA -0.63 0.17 0.69 -0.75 4.62 4.09 2i33A1 PHE 185 HB2 -0.47 0.09 -0.15 -0.04 3.15 2.57 2i33A1 PHE 185 HB3 -2.04 -0.00 0.01 -0.04 3.06 0.98 2i33A1 PHE 185 HD2 -0.32 0.05 -0.14 -0.04 7.28 6.83 2i33A1 PHE 185 HE2 0.03 0.04 -0.39 -0.04 7.38 7.01 2i33A1 PHE 185 HZ 0.02 0.14 -0.37 -0.04 7.32 7.07 2i33A1 THR 186 H -0.44 0.18 0.05 -0.55 8.28 7.52 2i33A1 THR 186 HA -0.07 -0.04 0.39 -0.75 4.39 3.92 2i33A1 THR 186 HB -0.03 0.02 -0.02 -0.04 4.32 4.25 2i33A1 THR 186 HG23 -0.16 0.01 -0.04 -0.04 1.22 0.99 2i33A1 GLY 187 H -0.05 0.03 0.17 -0.55 8.43 8.03 2i33A1 GLY 187 HA2 -0.17 0.01 0.27 -0.51 4.01 3.60 2i33A1 GLY 187 HA3 -0.37 0.23 0.46 -0.51 4.01 3.83 2i33A1 PHE 188 H 0.08 0.10 -0.07 -0.55 8.34 7.90 2i33A1 PHE 188 HA 0.04 0.26 0.79 -0.75 4.62 4.96 2i33A1 PHE 188 HB2 0.02 0.06 -0.41 -0.04 3.15 2.78 2i33A1 PHE 188 HB3 0.06 -0.12 -0.00 -0.04 3.06 2.95 2i33A1 PHE 188 HD2 0.05 0.03 -0.30 -0.04 7.28 7.01 2i33A1 PHE 188 HE2 0.07 0.00 -0.31 -0.04 7.38 7.10 2i33A1 PHE 188 HZ 0.30 0.06 -0.15 -0.04 7.32 7.48 2i33A1 ASP 189 H 0.01 0.14 -0.05 -0.55 8.40 7.96 2i33A1 ASP 189 HA 0.00 0.02 0.66 -0.75 4.63 4.57 2i33A1 ASP 189 HB2 -0.03 0.06 0.09 -0.04 2.71 2.79 2i33A1 ASP 189 HB3 -0.06 0.06 -0.06 -0.04 2.70 2.60 2i33A1 GLY 190 H -0.16 0.11 0.17 -0.55 8.43 8.01 2i33A1 GLY 190 HA2 -0.83 0.01 0.26 -0.51 4.01 2.93 2i33A1 GLY 190 HA3 -0.23 0.07 0.12 -0.51 4.01 3.47 2i33A1 LYS 191 H 0.13 0.04 -0.37 -0.55 8.42 7.66 2i33A1 LYS 191 HA 0.10 0.15 0.56 -0.75 4.32 4.37 2i33A1 LYS 191 HB2 0.15 -0.04 -0.12 -0.04 1.87 1.82 2i33A1 LYS 191 HB3 0.10 -0.09 -0.08 -0.04 1.79 1.67 2i33A1 LYS 191 HG2 0.04 0.04 -0.16 -0.04 1.46 1.35 2i33A1 LYS 191 HG3 0.05 0.05 -0.42 -0.04 1.46 1.10 2i33A1 LYS 191 HD2 0.11 -0.05 -0.12 -0.04 1.69 1.59 2i33A1 LYS 191 HD3 0.06 -0.02 -0.35 -0.04 1.68 1.33 2i33A1 SER 192 H 0.09 0.13 0.14 -0.55 8.46 8.28 2i33A1 SER 192 HA 0.06 0.22 0.56 -0.75 4.49 4.57 2i33A1 SER 192 HB2 0.03 0.03 0.17 -0.04 3.95 4.14 2i33A1 SER 192 HB3 0.05 0.15 0.16 -0.04 3.93 4.25 2i33A1 VAL 193 H -0.00 0.27 0.11 -0.55 8.24 8.07 2i33A1 VAL 193 HA 0.04 0.08 0.43 -0.75 4.13 3.93 2i33A1 VAL 193 HB 0.00 -0.01 0.13 -0.04 2.12 2.19 2i33A1 VAL 193 HG13 0.02 0.03 -0.11 -0.04 0.97 0.86 2i33A1 VAL 193 HG23 -0.03 0.04 -0.03 -0.04 0.95 0.89 2i33A1 LYS 194 H 0.02 0.12 -0.10 -0.55 8.42 7.91 2i33A1 LYS 194 HA 0.02 0.12 0.36 -0.75 4.32 4.07 2i33A1 ASP 195 H 0.05 0.01 -0.33 -0.55 8.40 7.58 2i33A1 ASP 195 HA 0.04 0.11 0.35 -0.75 4.63 4.38 2i33A1 ASP 195 HB2 0.06 -0.11 0.10 -0.04 2.71 2.72 2i33A1 ASP 195 HB3 0.05 0.07 -0.04 -0.04 2.70 2.74 2i33A1 ARG 196 H 0.10 0.76 -0.13 -0.55 8.46 8.64 2i33A1 ARG 196 HA 0.22 0.08 0.48 -0.75 4.34 4.36 2i33A1 ARG 196 HB2 0.24 -0.06 0.00 -0.04 1.90 2.04 2i33A1 ARG 196 HB3 0.19 -0.04 -0.04 -0.04 1.80 1.86 2i33A1 ARG 196 HG2 0.10 0.16 0.11 -0.04 1.67 2.00 2i33A1 ARG 196 HG3 0.10 -0.03 -0.15 -0.04 1.67 1.55 2i33A1 ARG 196 HD2 0.15 0.22 -0.31 -0.04 3.22 3.24 2i33A1 ARG 196 HD3 0.10 -0.05 -0.12 -0.04 3.22 3.11 2i33A1 ASN 197 H 0.08 0.52 -0.27 -0.55 8.53 8.31 2i33A1 ASN 197 HA 0.06 0.01 0.45 -0.75 4.76 4.52 2i33A1 ASN 197 HB2 0.03 0.13 0.16 -0.04 2.88 3.16 2i33A1 ASN 197 HB3 0.02 -0.03 0.02 -0.04 2.79 2.76 2i33A1 ASN 197 HD21 -0.00 -0.05 -0.03 -0.04 7.03 6.92 2i33A1 ASN 197 HD22 0.00 0.00 -0.05 -0.04 7.74 7.65 2i33A1 GLN 198 H 0.06 0.53 -0.07 -0.55 8.47 8.44 2i33A1 GLN 198 HA 0.05 0.02 0.47 -0.75 4.36 4.14 2i33A1 GLN 198 HB2 0.03 0.04 0.14 -0.04 2.15 2.32 2i33A1 GLN 198 HB3 0.04 0.07 0.13 -0.04 2.02 2.23 2i33A1 GLN 198 HG2 0.02 -0.01 -0.01 -0.04 2.40 2.36 2i33A1 GLN 198 HG3 0.03 -0.01 -0.13 -0.04 2.39 2.24 2i33A1 GLN 198 HE21 0.02 0.03 0.00 -0.04 6.97 6.98 2i33A1 GLN 198 HE22 0.03 -0.01 0.01 -0.04 7.69 7.67 2i33A1 ALA 199 H 0.12 0.46 -0.33 -0.55 8.40 8.10 2i33A1 ALA 199 HA 0.06 -0.00 0.37 -0.75 4.34 4.02 2i33A1 ALA 199 HB3 0.04 0.04 0.10 -0.04 1.41 1.55 2i33A1 VAL 200 H 0.28 0.46 -0.22 -0.55 8.24 8.21 2i33A1 VAL 200 HA 0.56 0.02 0.44 -0.75 4.13 4.39 2i33A1 VAL 200 HB 0.07 0.19 0.17 -0.04 2.12 2.51 2i33A1 VAL 200 HG13 -0.16 -0.01 -0.14 -0.04 0.97 0.61 2i33A1 VAL 200 HG23 -0.00 0.03 0.01 -0.04 0.95 0.95 2i33A1 THR 201 H 0.11 0.42 -0.16 -0.55 8.28 8.10 2i33A1 THR 201 HA 0.07 -0.00 0.37 -0.75 4.39 4.07 2i33A1 THR 201 HB 0.05 0.13 0.18 -0.04 4.32 4.64 2i33A1 THR 201 HG23 0.03 -0.02 -0.05 -0.04 1.22 1.14 2i33A1 ASP 202 H 0.09 0.57 -0.12 -0.55 8.40 8.40 2i33A1 ASP 202 HA 0.04 0.01 0.45 -0.75 4.63 4.37 2i33A1 ASP 202 HB2 0.04 0.09 0.13 -0.04 2.71 2.93 2i33A1 ASP 202 HB3 0.02 -0.05 0.04 -0.04 2.70 2.67 2i33A1 SER 203 H 0.18 0.51 -0.33 -0.55 8.46 8.28 2i33A1 SER 203 HA 0.00 0.09 0.72 -0.75 4.49 4.55 2i33A1 SER 203 HB2 0.35 0.16 0.12 -0.04 3.95 4.54 2i33A1 SER 203 HB3 0.02 -0.16 0.18 -0.04 3.93 3.94 2i33A1 LYS 204 H 0.10 0.43 -0.49 -0.55 8.42 7.90 2i33A1 LYS 204 HA 0.34 0.03 0.27 -0.75 4.32 4.20 2i33A1 LYS 204 HB2 0.08 -0.07 0.07 -0.04 1.87 1.90 2i33A1 LYS 204 HB3 0.09 0.08 0.19 -0.04 1.79 2.11 2i33A1 LYS 204 HG2 0.04 0.12 0.10 -0.04 1.46 1.68 2i33A1 LYS 204 HG3 0.03 -0.05 -0.07 -0.04 1.46 1.32 2i33A1 LYS 204 HD2 0.02 -0.06 0.01 -0.04 1.69 1.62 2i33A1 LYS 204 HD3 0.03 0.05 0.08 -0.04 1.68 1.79 2i33A1 LYS 204 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 2i33A1 LYS 204 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 2i33A1 ALA 205 H -0.01 0.14 -0.24 -0.55 8.40 7.75 2i33A1 ALA 205 HA -0.03 0.13 0.43 -0.75 4.34 4.11 2i33A1 ALA 205 HB3 -0.06 0.01 0.05 -0.04 1.41 1.37 2i33A1 GLN 206 H -0.24 0.58 -0.33 -0.55 8.47 7.94 2i33A1 GLN 206 HA -0.39 0.00 0.47 -0.75 4.36 3.69 2i33A1 GLN 206 HB2 -0.89 0.00 0.10 -0.04 2.15 1.32 2i33A1 GLN 206 HB3 -1.30 0.00 0.12 -0.04 2.02 0.80 2i33A1 GLN 206 HG2 -0.28 0.01 0.05 -0.04 2.40 2.13 2i33A1 GLN 206 HG3 -0.45 0.00 0.04 -0.04 2.39 1.94 2i33A1 GLN 206 HE21 -0.16 0.03 -0.05 -0.04 6.97 6.75 2i33A1 GLN 206 HE22 -0.15 -0.00 -0.04 -0.04 7.69 7.45 2i33A1 PHE 207 H -0.12 0.43 -0.15 -0.55 8.34 7.95 2i33A1 PHE 207 HA -0.17 0.20 0.66 -0.75 4.62 4.56 2i33A1 PHE 207 HB2 -0.09 0.13 0.18 -0.04 3.15 3.33 2i33A1 PHE 207 HB3 -0.13 -0.04 0.07 -0.04 3.06 2.93 2i33A1 PHE 207 HD2 -0.14 0.08 -0.02 -0.04 7.28 7.17 2i33A1 PHE 207 HE2 -0.14 0.02 -0.12 -0.04 7.38 7.09 2i33A1 PHE 207 HZ -0.12 -0.04 -0.09 -0.04 7.32 7.03 2i33A1 GLY 208 H -0.07 0.57 0.39 -0.55 8.43 8.77 2i33A1 GLY 208 HA2 -0.11 -0.04 0.34 -0.51 4.01 3.70 2i33A1 GLY 208 HA3 -0.06 0.11 0.70 -0.51 4.01 4.25 2i33A1 GLU 209 H -0.19 0.29 -0.25 -0.55 8.60 7.91 2i33A1 GLU 209 HA -0.09 0.19 0.88 -0.75 4.29 4.51 2i33A1 GLU 209 HB2 -0.11 0.07 -0.09 -0.04 2.09 1.92 2i33A1 GLU 209 HB3 -0.21 -0.09 0.15 -0.04 1.99 1.79 2i33A1 GLU 209 HG2 -0.12 -0.03 -0.02 -0.04 2.34 2.13 2i33A1 GLU 209 HG3 -0.14 0.00 -0.19 -0.04 2.34 1.97 2i33A1 LYS 210 H -0.35 0.29 0.34 -0.55 8.42 8.15 2i33A1 LYS 210 HA -0.08 0.37 1.00 -0.75 4.32 4.85 2i33A1 LYS 210 HB2 -0.24 0.03 0.05 -0.04 1.87 1.67 2i33A1 LYS 210 HB3 -0.69 -0.09 0.09 -0.04 1.79 1.06 2i33A1 PHE 211 H -0.40 0.41 0.27 -0.55 8.34 8.08 2i33A1 PHE 211 HA -0.31 0.21 0.90 -0.75 4.62 4.67 2i33A1 PHE 211 HB2 -0.91 -0.04 0.00 -0.04 3.15 2.16 2i33A1 PHE 211 HB3 -1.85 -0.01 -0.12 -0.04 3.06 1.04 2i33A1 PHE 211 HD2 -0.66 0.09 -0.20 -0.04 7.28 6.47 2i33A1 PHE 211 HE2 -0.18 0.05 -0.04 -0.04 7.38 7.17 2i33A1 PHE 211 HZ -0.12 0.04 0.00 -0.04 7.32 7.20 2i33A1 ILE 212 H -0.11 0.89 0.33 -0.55 8.25 8.82 2i33A1 ILE 212 HA -0.25 0.03 0.87 -0.75 4.18 4.08 2i33A1 ILE 212 HB -0.83 -0.04 0.17 -0.04 1.89 1.15 2i33A1 ILE 212 HG12 -0.55 0.06 -0.24 -0.04 1.49 0.72 2i33A1 ILE 212 HG13 -0.78 0.00 -0.10 -0.04 1.21 0.28 2i33A1 ILE 212 HG23 -0.46 0.03 -0.06 -0.04 0.93 0.40 2i33A1 ILE 212 HD13 -0.21 0.02 -0.36 -0.04 0.88 0.29 2i33A1 ILE 213 H -0.22 0.17 0.18 -0.55 8.25 7.83 2i33A1 ILE 213 HA 0.13 0.33 0.93 -0.75 4.18 4.82 2i33A1 ILE 213 HB 0.15 -0.05 -0.14 -0.04 1.89 1.81 2i33A1 ILE 213 HG12 -0.07 0.01 -0.21 -0.04 1.49 1.19 2i33A1 ILE 213 HG13 0.09 0.04 0.07 -0.04 1.21 1.37 2i33A1 ILE 213 HG23 -0.16 -0.00 -0.01 -0.04 0.93 0.72 2i33A1 ILE 213 HD13 -0.02 -0.03 -0.17 -0.04 0.88 0.61 2i33A1 PHE 214 H 0.09 0.48 0.42 -0.55 8.34 8.78 2i33A1 PHE 214 HA -0.26 0.19 0.80 -0.75 4.62 4.60 2i33A1 PHE 214 HB2 -0.02 -0.08 -0.07 -0.04 3.15 2.95 2i33A1 PHE 214 HB3 -0.66 0.07 0.02 -0.04 3.06 2.45 2i33A1 PHE 214 HD2 -0.45 -0.05 -0.08 -0.04 7.28 6.66 2i33A1 PHE 214 HE2 -0.10 0.02 0.03 -0.04 7.38 7.29 2i33A1 PHE 214 HZ -1.21 -0.01 -0.20 -0.04 7.32 5.86 2i33A1 PRO 215 HA 0.06 0.05 0.58 -0.51 4.44 4.62 2i33A1 PRO 215 HB2 0.44 -0.02 -0.01 -0.04 2.28 2.64 2i33A1 PRO 215 HB3 0.15 0.04 0.05 -0.04 2.02 2.21 2i33A1 PRO 215 HG2 0.47 0.02 0.21 -0.04 2.03 2.69 2i33A1 PRO 215 HG3 0.36 0.04 0.11 -0.04 2.03 2.50 2i33A1 PRO 215 HD2 -0.38 0.13 0.16 -0.04 3.68 3.55 2i33A1 PRO 215 HD3 -0.04 0.18 0.14 -0.04 3.65 3.89 2i33A1 ASN 216 H 0.03 0.21 0.16 -0.55 8.53 8.39 2i33A1 ASN 216 HA 0.21 0.18 0.91 -0.75 4.76 5.31 2i33A1 ASN 216 HB2 0.07 0.12 -0.06 -0.04 2.88 2.97 2i33A1 ASN 216 HB3 -0.03 0.10 0.27 -0.04 2.79 3.08 2i33A1 ASN 216 HD21 -2.09 -0.12 -0.06 -0.04 7.03 4.72 2i33A1 ASN 216 HD22 -0.48 0.01 -0.00 -0.04 7.74 7.23 2i33A1 PRO 217 HA -0.36 0.15 0.66 -0.51 4.44 4.37 2i33A1 PRO 217 HB2 -0.16 0.00 0.10 -0.04 2.28 2.18 2i33A1 PRO 217 HB3 -0.36 0.05 0.07 -0.04 2.02 1.74 2i33A1 PRO 217 HG2 0.19 0.06 -0.05 -0.04 2.03 2.19 2i33A1 PRO 217 HG3 -0.19 0.06 0.02 -0.04 2.03 1.88 2i33A1 PRO 217 HD2 0.44 0.14 0.12 -0.04 3.68 4.35 2i33A1 PRO 217 HD3 0.22 0.13 -0.16 -0.04 3.65 3.81 2i33A1 MET 218 H 0.04 0.07 -0.38 -0.55 8.47 7.65 2i33A1 MET 218 HA 0.20 0.12 0.52 -0.75 4.52 4.61 2i33A1 MET 218 HB2 0.02 -0.01 -0.01 -0.04 2.15 2.10 2i33A1 MET 218 HB3 0.19 -0.03 -0.05 -0.04 2.03 2.10 2i33A1 MET 218 HG2 0.13 0.00 -0.28 -0.04 2.63 2.44 2i33A1 MET 218 HG3 0.00 0.03 -0.06 -0.04 2.56 2.49 2i33A1 MET 218 HE3 -0.72 -0.00 -0.01 -0.04 2.10 1.33 2i33A1 TYR 219 H 0.07 0.33 -0.04 -0.55 8.29 8.10 2i33A1 TYR 219 HA -0.17 0.12 0.49 -0.75 4.56 4.24 2i33A1 TYR 219 HB2 -0.24 -0.05 0.08 -0.04 3.06 2.82 2i33A1 TYR 219 HB3 -0.10 0.16 -0.36 -0.04 2.98 2.65 2i33A1 TYR 219 HD2 -0.16 -0.03 -0.27 -0.04 7.15 6.64 2i33A1 TYR 219 HE2 -0.13 -0.03 -0.12 -0.04 6.85 6.53 2i33A1 GLY 220 H -0.12 0.24 0.19 -0.55 8.43 8.20 2i33A1 GLY 220 HA2 0.08 0.08 0.29 -0.51 4.01 3.94 2i33A1 GLY 220 HA3 0.00 0.27 0.94 -0.51 4.01 4.71 2i33A1 ASP 221 H 0.06 0.20 0.20 -0.55 8.40 8.31 2i33A1 ASP 221 HA 0.11 0.08 0.54 -0.75 4.63 4.61 2i33A1 ASP 221 HB2 0.12 -0.05 0.17 -0.04 2.71 2.90 2i33A1 ASP 221 HB3 0.24 0.12 0.07 -0.04 2.70 3.08 2i33A1 TRP 222 H 0.20 0.12 -0.21 -0.55 7.97 7.53 2i33A1 TRP 222 HA -0.06 0.11 0.38 -0.75 4.62 4.29 2i33A1 TRP 222 HB2 -0.09 0.10 0.01 -0.04 3.23 3.22 2i33A1 TRP 222 HB3 -0.07 0.00 0.07 -0.04 3.23 3.19 2i33A1 TRP 222 HD1 -0.09 -0.04 -0.02 -0.04 7.22 7.03 2i33A1 TRP 222 HE1 -0.13 0.17 -0.22 -0.04 10.20 9.97 2i33A1 TRP 222 HE3 -0.11 0.00 -0.32 -0.04 7.59 7.12 2i33A1 TRP 222 HZ2 -0.04 0.15 -0.45 -0.04 7.44 7.06 2i33A1 TRP 222 HZ3 -0.09 0.05 -0.10 -0.04 7.13 6.95 2i33A1 TRP 222 HH2 -0.05 0.05 -0.08 -0.04 7.19 7.07 2i33A1 GLU 223 H -1.25 0.12 -0.42 -0.55 8.60 6.51 2i33A1 GLU 223 HA -0.86 0.19 0.53 -0.75 4.29 3.39 2i33A1 GLU 223 HB2 -1.92 0.03 -0.03 -0.04 2.09 0.13 2i33A1 GLU 223 HB3 -0.73 0.01 0.10 -0.04 1.99 1.33 2i33A1 GLU 223 HG2 -0.88 -0.02 -0.30 -0.04 2.34 1.10 2i33A1 GLU 223 HG3 -0.68 0.06 -0.03 -0.04 2.34 1.64 2i33A1 GLY 224 H -0.27 0.41 0.08 -0.55 8.43 8.10 2i33A1 GLY 224 HA2 -0.59 0.05 0.32 -0.51 4.01 3.28 2i33A1 GLY 224 HA3 0.02 0.02 0.29 -0.51 4.01 3.84 2i33A1 ALA 225 H -0.42 0.71 -0.29 -0.55 8.40 7.85 2i33A1 ALA 225 HA -1.17 0.01 0.30 -0.75 4.34 2.73 2i33A1 ALA 225 HB3 -0.12 0.00 0.02 -0.04 1.41 1.28 2i33A1 LEU 226 H -0.47 0.35 -0.35 -0.55 8.37 7.36 2i33A1 LEU 226 HA -0.17 0.02 0.53 -0.75 4.35 3.97 2i33A1 LEU 226 HB2 -0.68 0.14 0.09 -0.04 1.64 1.15 2i33A1 LEU 226 HB3 -0.19 0.00 0.00 -0.04 1.64 1.41 2i33A1 LEU 226 HG -0.15 0.08 0.13 -0.04 1.64 1.66 2i33A1 LEU 226 HD13 -0.10 -0.02 0.01 -0.04 0.93 0.78 2i33A1 LEU 226 HD23 -0.03 -0.00 0.04 -0.04 0.89 0.84 2i33A1 TYR 227 H -0.58 0.33 -0.35 -0.55 8.29 7.14 2i33A1 TYR 227 HA -0.20 0.19 0.69 -0.75 4.56 4.48 2i33A1 TYR 227 HB2 -0.59 -0.12 -0.05 -0.04 3.06 2.26 2i33A1 TYR 227 HB3 -0.34 0.17 0.12 -0.04 2.98 2.88 2i33A1 TYR 227 HD2 -0.95 -0.01 -0.23 -0.04 7.15 5.92 2i33A1 TYR 227 HE2 -0.22 0.00 -0.08 -0.04 6.85 6.51 2i33A1 ASP 228 H -0.21 0.39 -0.50 -0.55 8.40 7.54 2i33A1 ASP 228 HA -0.09 0.05 0.28 -0.75 4.63 4.12 2i33A1 ASP 228 HB2 0.01 0.13 0.15 -0.04 2.71 2.96 2i33A1 ASP 228 HB3 0.05 -0.03 0.19 -0.04 2.70 2.87 2i33A1 TYR 229 H -0.48 0.74 -0.23 -0.55 8.29 7.77 2i33A1 TYR 229 HA 0.05 -0.11 0.17 -0.75 4.56 3.92 2i33A1 TYR 229 HB2 0.04 0.24 -0.18 -0.04 3.06 3.12 2i33A1 TYR 229 HB3 0.10 -0.07 0.12 -0.04 2.98 3.08 2i33A1 TYR 229 HD2 0.06 0.04 -0.24 -0.04 7.15 6.97 2i33A1 TYR 229 HE2 0.02 0.02 -0.25 -0.04 6.85 6.60 2i33A1 ASN 230 H -0.03 0.51 -0.57 -0.55 8.53 7.90 2i33A1 ASN 230 HA 0.11 0.09 0.90 -0.75 4.76 5.11 2i33A1 ASN 230 HB2 0.04 0.10 -0.01 -0.04 2.88 2.97 2i33A1 ASN 230 HB3 -0.02 0.21 0.20 -0.04 2.79 3.14 2i33A1 ASN 230 HD21 -0.01 -0.01 -0.09 -0.04 7.03 6.88 2i33A1 ASN 230 HD22 -0.01 0.08 -0.00 -0.04 7.74 7.77 2i33A1 PHE 231 H 0.34 0.25 0.02 -0.55 8.34 8.40 2i33A1 PHE 231 HA -0.08 0.16 0.61 -0.75 4.62 4.56 2i33A1 PHE 231 HB2 0.04 0.01 0.05 -0.04 3.15 3.21 2i33A1 PHE 231 HB3 0.02 0.06 0.10 -0.04 3.06 3.19 2i33A1 PHE 231 HD2 0.09 0.08 -0.08 -0.04 7.28 7.33 2i33A1 PHE 231 HE2 0.06 -0.02 -0.06 -0.04 7.38 7.31 2i33A1 PHE 231 HZ -0.14 -0.10 -0.05 -0.04 7.32 6.98 2i33A1 LYS 232 H 0.07 0.04 -0.24 -0.55 8.42 7.74 2i33A1 LYS 232 HA 0.03 0.12 0.52 -0.75 4.32 4.24 2i33A1 LYS 232 HB2 0.02 0.01 -0.02 -0.04 1.87 1.83 2i33A1 LYS 232 HB3 0.01 0.02 0.09 -0.04 1.79 1.87 2i33A1 LYS 233 H -0.10 0.15 -0.55 -0.55 8.42 7.37 2i33A1 LYS 233 HA -0.08 -0.01 0.52 -0.75 4.32 3.99 2i33A1 LYS 233 HB2 -0.35 0.05 0.06 -0.04 1.87 1.59 2i33A1 LYS 233 HB3 -0.21 -0.07 -0.01 -0.04 1.79 1.45 2i33A1 LYS 233 HG2 -0.09 -0.06 0.05 -0.04 1.46 1.32 2i33A1 LYS 233 HG3 -0.11 0.04 0.07 -0.04 1.46 1.41 2i33A1 LYS 233 HD2 -0.29 0.01 0.07 -0.04 1.69 1.44 2i33A1 LYS 233 HD3 -0.14 -0.07 -0.03 -0.04 1.68 1.39 2i33A1 LYS 233 HE2 -0.05 0.11 0.11 -0.04 2.99 3.11 2i33A1 LYS 233 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.91 2i33A1 SER 234 H -0.07 0.07 0.17 -0.55 8.46 8.08 2i33A1 SER 234 HA -0.05 0.19 0.49 -0.75 4.49 4.36 2i33A1 SER 234 HB2 -0.04 -0.03 0.18 -0.04 3.95 4.02 2i33A1 SER 234 HB3 -0.04 0.14 0.18 -0.04 3.93 4.17 2i33A1 ASP 235 H -0.04 0.21 0.20 -0.55 8.40 8.22 2i33A1 ASP 235 HA -0.06 0.10 0.48 -0.75 4.63 4.40 2i33A1 ASP 235 HB2 -0.03 0.01 0.20 -0.04 2.71 2.86 2i33A1 ASP 235 HB3 -0.02 0.06 0.04 -0.04 2.70 2.74 2i33A1 ALA 236 H -0.03 0.11 -0.09 -0.55 8.40 7.83 2i33A1 ALA 236 HA -0.02 0.12 0.43 -0.75 4.34 4.12 2i33A1 ALA 236 HB3 -0.03 0.03 0.06 -0.04 1.41 1.44 2i33A1 GLU 237 H -0.06 0.06 -0.34 -0.55 8.60 7.71 2i33A1 GLU 237 HA -0.04 0.08 0.39 -0.75 4.29 3.97 2i33A1 LYS 238 H -0.14 0.52 -0.17 -0.55 8.42 8.07 2i33A1 LYS 238 HA -0.21 0.04 0.31 -0.75 4.32 3.71 2i33A1 LYS 238 HB2 -0.14 0.07 0.11 -0.04 1.87 1.88 2i33A1 LYS 238 HB3 -0.15 -0.06 -0.03 -0.04 1.79 1.52 2i33A1 LYS 238 HG2 -1.42 -0.03 -0.02 -0.04 1.46 -0.06 2i33A1 LYS 238 HG3 -0.42 0.15 -0.10 -0.04 1.46 1.05 2i33A1 LYS 238 HD2 -0.16 -0.06 -0.05 -0.04 1.69 1.38 2i33A1 LYS 238 HD3 -0.31 -0.08 -0.04 -0.04 1.68 1.21 2i33A1 LYS 238 HE2 -0.51 -0.13 0.03 -0.04 2.99 2.34 2i33A1 LYS 238 HE3 -0.26 0.30 -0.09 -0.04 2.99 2.89 2i33A1 ASP 239 H -0.01 0.52 -0.25 -0.55 8.40 8.11 2i33A1 ASP 239 HA 0.12 -0.02 0.37 -0.75 4.63 4.35 2i33A1 ASP 239 HB2 0.04 0.01 0.08 -0.04 2.71 2.80 2i33A1 ASP 239 HB3 0.02 0.14 0.15 -0.04 2.70 2.97 2i33A1 LYS 240 H 0.02 0.48 -0.14 -0.55 8.42 8.23 2i33A1 LYS 240 HA 0.05 0.02 0.47 -0.75 4.32 4.10 2i33A1 LYS 240 HB2 -0.01 0.00 0.13 -0.04 1.87 1.95 2i33A1 LYS 240 HB3 0.00 0.10 0.16 -0.04 1.79 2.02 2i33A1 LYS 240 HG2 0.02 0.01 -0.22 -0.04 1.46 1.23 2i33A1 LYS 240 HG3 0.00 -0.03 0.05 -0.04 1.46 1.45 2i33A1 LYS 240 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.63 2i33A1 LYS 240 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 2i33A1 LYS 240 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 2i33A1 LYS 240 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2i33A1 ILE 241 H 0.05 0.51 -0.12 -0.55 8.25 8.13 2i33A1 ILE 241 HA 0.05 0.03 0.43 -0.75 4.18 3.93 2i33A1 ILE 241 HB 0.15 0.06 0.12 -0.04 1.89 2.18 2i33A1 ILE 241 HG12 0.03 -0.02 0.04 -0.04 1.49 1.50 2i33A1 ILE 241 HG13 0.02 0.09 0.07 -0.04 1.21 1.34 2i33A1 ILE 241 HG23 0.08 0.00 -0.18 -0.04 0.93 0.79 2i33A1 ILE 241 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.80 2i33A1 ARG 242 H 0.12 0.65 -0.11 -0.55 8.46 8.57 2i33A1 ARG 242 HA 0.04 -0.01 0.39 -0.75 4.34 4.01 2i33A1 ARG 242 HB2 0.08 0.11 0.18 -0.04 1.90 2.22 2i33A1 ARG 242 HB3 -0.01 -0.05 0.01 -0.04 1.80 1.70 2i33A1 ARG 242 HG2 0.07 -0.07 0.00 -0.04 1.67 1.64 2i33A1 ARG 242 HG3 0.17 0.21 0.05 -0.04 1.67 2.07 2i33A1 ARG 242 HD2 0.09 -0.03 -0.13 -0.04 3.22 3.12 2i33A1 ARG 242 HD3 0.06 -0.02 -0.03 -0.04 3.22 3.20 2i33A1 HIS 243 H 0.22 0.52 -0.12 -0.55 8.41 8.48 2i33A1 HIS 243 HA 0.02 -0.01 0.44 -0.75 4.63 4.33 2i33A1 HIS 243 HB2 0.01 0.10 0.20 -0.04 3.26 3.53 2i33A1 HIS 243 HB3 0.01 -0.03 0.01 -0.04 3.20 3.15 2i33A1 HIS 243 HD2 0.01 -0.01 0.02 -0.04 6.97 6.94 2i33A1 HIS 243 HE1 0.02 -0.07 -0.00 -0.04 7.75 7.65 2i33A1 ASP 244 H 0.10 0.66 -0.08 -0.55 8.40 8.53 2i33A1 ASP 244 HA 0.05 0.01 0.44 -0.75 4.63 4.37 2i33A1 ASP 244 HB2 0.04 0.06 0.16 -0.04 2.71 2.93 2i33A1 ASP 244 HB3 0.03 -0.07 0.08 -0.04 2.70 2.69 2i33A1 ASN 245 H 0.03 0.36 -0.45 -0.55 8.53 7.93 2i33A1 ASN 245 HA 0.01 0.14 0.85 -0.75 4.76 5.00 2i33A1 ASN 245 HB2 0.02 0.14 0.11 -0.04 2.88 3.11 2i33A1 ASN 245 HB3 0.01 -0.12 0.12 -0.04 2.79 2.76 2i33A1 ASN 245 HD21 0.00 -0.08 -0.00 -0.04 7.03 6.91 2i33A1 ASN 245 HD22 0.02 0.49 0.07 -0.04 7.74 8.28 2i33A1 LEU 246 H 0.02 0.34 -0.18 -0.55 8.37 8.01 2i33A1 LEU 246 HA -0.01 0.00 0.70 -0.75 4.35 4.29 2i33A1 LEU 246 HB2 0.01 0.15 0.11 -0.04 1.64 1.88 2i33A1 LEU 246 HB3 -0.00 -0.10 -0.04 -0.04 1.64 1.45 2i33A1 LEU 246 HG -0.04 0.20 0.09 -0.04 1.64 1.84 2i33A1 LEU 246 HD13 -0.08 -0.02 0.03 -0.04 0.93 0.82 2i33A1 LEU 246 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 2i33A1 LYS 247 H -0.00 0.15 0.07 -0.55 8.42 8.09 2i33A1 LYS 247 HA 0.01 0.18 0.74 -0.75 4.32 4.50 2i33A1 LYS 247 HB2 -0.00 -0.05 0.19 -0.04 1.87 1.97 2i33A1 LYS 247 HB3 0.01 0.01 0.04 -0.04 1.79 1.81 2i33A1 SER 248 H 0.03 0.23 0.00 -0.55 8.46 8.18 2i33A1 SER 248 HA 0.06 0.00 0.61 -0.75 4.49 4.40 2i33A1 SER 248 HB2 0.03 0.00 -0.07 -0.04 3.95 3.87 2i33A1 SER 248 HB3 0.03 0.00 -0.08 -0.04 3.93 3.84 2i33A1 PHE 249 H 0.20 0.15 0.14 -0.55 8.34 8.28 2i33A1 PHE 249 HA -0.01 0.09 0.56 -0.75 4.62 4.51 2i33A1 PHE 249 HB2 -0.01 0.04 0.10 -0.04 3.15 3.24 2i33A1 PHE 249 HB3 -0.01 -0.03 0.17 -0.04 3.06 3.16 2i33A1 PHE 249 HD2 -0.01 0.01 -0.04 -0.04 7.28 7.20 2i33A1 PHE 249 HE2 -0.00 0.03 -0.08 -0.04 7.38 7.28 2i33A1 PHE 249 HZ -0.00 -0.00 -0.06 -0.04 7.32 7.21 2i33A1 ASP 250 H 0.01 0.21 0.11 -0.55 8.40 8.19 2i33A1 ASP 250 HA -0.24 0.12 0.80 -0.75 4.63 4.55 2i33A1 ASP 250 HB2 -0.06 0.03 0.05 -0.04 2.71 2.68 2i33A1 ASP 250 HB3 -0.06 -0.02 0.20 -0.04 2.70 2.78 2i33A1 ALA 251 H -0.57 0.17 -0.09 -0.55 8.40 7.37 2i33A1 ALA 251 HA -0.72 0.11 0.12 -0.75 4.34 3.10 2i33A1 ALA 251 HB3 -0.38 0.02 0.03 -0.04 1.41 1.04