============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 28 1.000 42.980 7.020 -5.185 -99.200 -91.000 TYR 29 0.840 37.615 0.316 -6.738 -99.200 -91.000 TYR 32 0.840 34.149 3.479 -3.312 -99.200 -91.000 HIS 36 0.900 40.266 18.590 -0.875 -99.200 -91.000 TRP 37 1.040 41.879 19.831 -9.445 -99.200 -91.000 TRP6 37 1.020 43.721 19.288 -10.820 -99.200 -91.000 TRP 48 1.040 40.986 23.524 -1.015 -99.200 -91.000 TRP6 48 1.020 38.912 24.585 -1.347 -99.200 -91.000 TYR 55 0.840 30.523 7.021 -0.467 -99.200 -91.000 TYR 60 0.840 31.890 21.459 -0.234 -99.200 -91.000 TYR 61 0.840 33.957 25.008 -7.649 -99.200 -91.000 PHE 69 1.000 39.783 28.314 -12.092 -99.200 -91.000 TYR 81 0.840 38.137 14.830 -16.620 -99.200 -91.000 TYR 95 0.840 46.140 25.965 -11.290 -99.200 -91.000 TYR 96 0.840 51.784 21.023 -6.641 -99.200 -91.000 TYR 102 0.840 41.033 5.355 1.804 -99.200 -91.000 PHE 110 1.000 43.938 18.367 1.012 -99.200 -91.000 TYR 112 0.840 49.137 8.056 -1.403 -99.200 -91.000 TRP 113 1.040 49.762 16.489 -1.578 -99.200 -91.000 TRP6 113 1.020 49.208 18.770 -1.753 -99.200 -91.000 PHE 132 1.000 70.904 44.191 -23.940 -99.200 -91.000 TYR 155 0.840 63.889 34.702 -20.438 -99.200 -91.000 PHE 156 1.000 55.623 33.984 -22.461 -99.200 -91.000 TRP 164 1.040 78.919 32.662 -16.370 -99.200 -91.000 TRP6 164 1.020 79.275 34.831 -17.219 -99.200 -91.000 HIS 174 0.900 76.452 33.342 -6.235 -99.200 -91.000 PHE 176 1.000 71.337 37.185 -8.703 -99.200 -91.000 TYR 186 0.840 58.948 34.731 -17.314 -99.200 -91.000 TYR 204 0.840 86.639 35.639 -16.861 -99.200 -91.000 HIS 210 0.900 63.867 31.128 -24.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ivkA1 SER 3 HA 0.06 -0.01 0.21 -0.75 4.49 3.99 3ivkA1 SER 3 HB2 0.04 0.02 0.02 -0.04 3.95 3.99 3ivkA1 SER 3 HB3 0.07 0.03 0.08 -0.04 3.93 4.07 3ivkA1 GLU 4 H 0.01 -0.01 0.16 -0.55 8.60 8.21 3ivkA1 GLU 4 HA -0.00 0.18 0.79 -0.75 4.29 4.51 3ivkA1 GLU 4 HB2 -0.00 0.00 0.09 -0.04 2.09 2.14 3ivkA1 GLU 4 HB3 -0.01 -0.05 0.10 -0.04 1.99 1.99 3ivkA1 GLU 4 HG2 0.00 0.07 -0.05 -0.04 2.34 2.32 3ivkA1 GLU 4 HG3 0.01 -0.04 -0.08 -0.04 2.34 2.19 3ivkA1 VAL 5 H -0.09 -0.04 0.12 -0.55 8.24 7.68 3ivkA1 VAL 5 HA -0.02 0.11 0.62 -0.75 4.13 4.09 3ivkA1 VAL 5 HB -0.95 0.04 0.08 -0.04 2.12 1.24 3ivkA1 VAL 5 HG13 -0.82 -0.01 -0.22 -0.04 0.97 -0.12 3ivkA1 VAL 5 HG23 -0.18 -0.01 0.02 -0.04 0.95 0.73 3ivkA1 GLN 6 H 0.03 0.62 0.32 -0.55 8.47 8.90 3ivkA1 GLN 6 HA -0.00 0.09 0.66 -0.75 4.36 4.35 3ivkA1 GLN 6 HB2 -0.00 0.15 -0.49 -0.04 2.15 1.76 3ivkA1 GLN 6 HB3 -0.01 -0.08 -0.07 -0.04 2.02 1.82 3ivkA1 GLN 6 HG2 0.02 -0.03 -0.19 -0.04 2.40 2.16 3ivkA1 GLN 6 HG3 0.04 0.04 0.05 -0.04 2.39 2.47 3ivkA1 GLN 6 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.88 3ivkA1 GLN 6 HE22 0.03 0.00 -0.04 -0.04 7.69 7.64 3ivkA1 LEU 7 H 0.05 0.29 0.12 -0.55 8.37 8.29 3ivkA1 LEU 7 HA -0.02 0.32 0.96 -0.75 4.35 4.86 3ivkA1 LEU 7 HB2 0.04 0.05 -0.23 -0.04 1.64 1.45 3ivkA1 LEU 7 HB3 -0.06 -0.08 -0.16 -0.04 1.64 1.30 3ivkA1 LEU 7 HG 0.07 -0.03 -0.49 -0.04 1.64 1.15 3ivkA1 LEU 7 HD13 -0.08 -0.01 -0.37 -0.04 0.93 0.43 3ivkA1 LEU 7 HD23 -0.02 0.03 -0.15 -0.04 0.89 0.71 3ivkA1 VAL 8 H -0.03 0.55 0.17 -0.55 8.24 8.38 3ivkA1 VAL 8 HA 0.04 0.04 1.06 -0.75 4.13 4.52 3ivkA1 VAL 8 HB 0.02 0.06 0.07 -0.04 2.12 2.23 3ivkA1 VAL 8 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 3ivkA1 VAL 8 HG23 -0.01 0.01 0.13 -0.04 0.95 1.04 3ivkA1 GLU 9 H 0.07 0.00 0.21 -0.55 8.60 8.33 3ivkA1 GLU 9 HA 0.09 0.30 1.08 -0.75 4.29 5.01 3ivkA1 GLU 9 HB2 0.31 0.05 0.16 -0.04 2.09 2.57 3ivkA1 GLU 9 HB3 0.18 -0.06 0.13 -0.04 1.99 2.20 3ivkA1 GLU 9 HG2 0.12 0.03 0.01 -0.04 2.34 2.45 3ivkA1 GLU 9 HG3 0.20 0.04 0.01 -0.04 2.34 2.56 3ivkA1 SER 10 H 0.11 0.58 0.49 -0.55 8.46 9.09 3ivkA1 SER 10 HA 0.04 0.06 0.56 -0.75 4.49 4.40 3ivkA1 SER 10 HB2 0.02 -0.03 0.15 -0.04 3.95 4.05 3ivkA1 SER 10 HB3 0.03 0.16 -0.01 -0.04 3.93 4.07 3ivkA1 GLY 11 H 0.00 0.22 0.22 -0.55 8.43 8.32 3ivkA1 GLY 11 HA2 -0.02 0.04 0.36 -0.51 4.01 3.89 3ivkA1 GLY 11 HA3 -0.03 0.27 0.88 -0.51 4.01 4.61 3ivkA1 GLY 12 H -0.02 -0.06 -0.07 -0.55 8.43 7.74 3ivkA1 GLY 12 HA2 -0.10 0.07 0.44 -0.51 4.01 3.91 3ivkA1 GLY 12 HA3 -0.04 0.02 0.13 -0.51 4.01 3.60 3ivkA1 GLY 13 H -0.04 0.16 0.25 -0.55 8.43 8.26 3ivkA1 GLY 13 HA2 0.01 0.06 0.43 -0.51 4.01 3.99 3ivkA1 GLY 13 HA3 -0.01 0.05 0.45 -0.51 4.01 3.99 3ivkA1 LEU 14 H 0.00 0.17 0.22 -0.55 8.37 8.21 3ivkA1 LEU 14 HA 0.06 0.32 1.01 -0.75 4.35 4.99 3ivkA1 LEU 14 HB2 0.02 -0.05 0.09 -0.04 1.64 1.66 3ivkA1 LEU 14 HB3 0.01 -0.00 0.12 -0.04 1.64 1.72 3ivkA1 LEU 14 HG 0.17 -0.05 0.04 -0.04 1.64 1.76 3ivkA1 LEU 14 HD13 -0.12 0.00 -0.03 -0.04 0.93 0.74 3ivkA1 LEU 14 HD23 0.10 -0.02 -0.06 -0.04 0.89 0.87 3ivkA1 VAL 15 H 0.05 0.47 0.37 -0.55 8.24 8.58 3ivkA1 VAL 15 HA 0.01 0.07 0.73 -0.75 4.13 4.19 3ivkA1 VAL 15 HB -0.01 -0.02 -0.00 -0.04 2.12 2.05 3ivkA1 VAL 15 HG13 -0.02 0.05 -0.51 -0.04 0.97 0.44 3ivkA1 VAL 15 HG23 0.00 0.04 -0.40 -0.04 0.95 0.56 3ivkA1 GLN 16 H 0.01 0.05 0.14 -0.55 8.47 8.13 3ivkA1 GLN 16 HA 0.03 0.28 0.44 -0.75 4.36 4.36 3ivkA1 GLN 16 HB2 0.01 -0.08 0.15 -0.04 2.15 2.18 3ivkA1 GLN 16 HB3 0.01 0.11 0.08 -0.04 2.02 2.17 3ivkA1 GLN 16 HG2 0.01 -0.01 0.08 -0.04 2.40 2.44 3ivkA1 GLN 16 HG3 0.03 0.04 0.16 -0.04 2.39 2.58 3ivkA1 GLN 16 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.89 3ivkA1 GLN 16 HE22 0.04 0.07 -0.03 -0.04 7.69 7.72 3ivkA1 PRO 17 HA 0.01 0.13 0.27 -0.51 4.44 4.35 3ivkA1 PRO 17 HB2 0.00 0.03 -0.01 -0.04 2.28 2.26 3ivkA1 PRO 17 HB3 0.00 -0.05 0.17 -0.04 2.02 2.10 3ivkA1 PRO 17 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 3ivkA1 PRO 17 HG3 0.00 0.04 0.02 -0.04 2.03 2.05 3ivkA1 PRO 17 HD2 0.01 0.09 0.12 -0.04 3.68 3.87 3ivkA1 PRO 17 HD3 0.02 0.15 -0.28 -0.04 3.65 3.50 3ivkA1 GLY 18 H 0.01 1.15 0.23 -0.55 8.43 9.28 3ivkA1 GLY 18 HA2 0.00 -0.05 0.35 -0.51 4.01 3.81 3ivkA1 GLY 18 HA3 0.00 0.00 0.40 -0.51 4.01 3.91 3ivkA1 GLY 19 H 0.01 0.44 -1.42 -0.55 8.43 6.91 3ivkA1 GLY 19 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.84 3ivkA1 GLY 19 HA3 -0.00 0.07 0.27 -0.51 4.01 3.83 3ivkA1 SER 20 H -0.01 0.21 0.20 -0.55 8.46 8.31 3ivkA1 SER 20 HA -0.01 0.26 0.92 -0.75 4.49 4.91 3ivkA1 SER 20 HB2 -0.01 -0.03 -0.19 -0.04 3.95 3.68 3ivkA1 SER 20 HB3 -0.02 -0.05 -0.02 -0.04 3.93 3.80 3ivkA1 LEU 21 H -0.08 0.66 0.34 -0.55 8.37 8.75 3ivkA1 LEU 21 HA -0.08 0.09 0.71 -0.75 4.35 4.31 3ivkA1 LEU 21 HB2 -0.08 0.05 -0.40 -0.04 1.64 1.17 3ivkA1 LEU 21 HB3 -0.17 -0.04 -0.12 -0.04 1.64 1.27 3ivkA1 LEU 21 HG -0.13 -0.00 -0.06 -0.04 1.64 1.40 3ivkA1 LEU 21 HD13 -0.06 0.03 -0.00 -0.04 0.93 0.86 3ivkA1 LEU 21 HD23 -0.16 -0.02 -0.10 -0.04 0.89 0.58 3ivkA1 ARG 22 H -0.10 0.24 0.15 -0.55 8.46 8.20 3ivkA1 ARG 22 HA -0.21 0.30 1.24 -0.75 4.34 4.92 3ivkA1 ARG 22 HB2 -0.08 -0.04 -0.08 -0.04 1.90 1.65 3ivkA1 ARG 22 HB3 -0.05 -0.03 0.11 -0.04 1.80 1.79 3ivkA1 ARG 22 HG2 0.04 0.08 -0.39 -0.04 1.67 1.37 3ivkA1 ARG 22 HG3 -0.05 0.00 -0.22 -0.04 1.67 1.37 3ivkA1 ARG 22 HD2 -0.07 -0.02 -0.09 -0.04 3.22 2.99 3ivkA1 ARG 22 HD3 -0.03 -0.02 -0.08 -0.04 3.22 3.05 3ivkA1 LEU 23 H -0.36 0.38 0.25 -0.55 8.37 8.08 3ivkA1 LEU 23 HA -0.12 0.21 0.79 -0.75 4.35 4.48 3ivkA1 LEU 23 HB2 -0.93 -0.07 0.05 -0.04 1.64 0.66 3ivkA1 LEU 23 HB3 -0.32 0.01 0.02 -0.04 1.64 1.31 3ivkA1 LEU 23 HG -0.58 0.04 -0.11 -0.04 1.64 0.95 3ivkA1 LEU 23 HD13 -0.60 -0.00 -0.12 -0.04 0.93 0.16 3ivkA1 LEU 23 HD23 -0.20 0.00 -0.43 -0.04 0.89 0.22 3ivkA1 SER 24 H 0.06 0.65 0.48 -0.55 8.46 9.10 3ivkA1 SER 24 HA -0.02 0.27 0.97 -0.75 4.49 4.97 3ivkA1 SER 24 HB2 -0.21 -0.04 -0.01 -0.04 3.95 3.64 3ivkA1 SER 24 HB3 0.04 0.02 -0.06 -0.04 3.93 3.90 3ivkA1 CYS 25 H -0.13 0.59 0.26 -0.55 8.50 8.67 3ivkA1 CYS 25 HA -0.00 0.13 0.82 -0.75 4.58 4.78 3ivkA1 CYS 25 HB2 -0.28 -0.01 -0.16 -0.04 2.97 2.47 3ivkA1 CYS 25 HB3 -0.14 -0.00 0.13 -0.04 2.97 2.92 3ivkA1 ALA 26 H -0.05 0.56 0.20 -0.55 8.40 8.56 3ivkA1 ALA 26 HA -0.13 0.09 0.70 -0.75 4.34 4.25 3ivkA1 ALA 26 HB3 -0.06 0.02 0.12 -0.04 1.41 1.44 3ivkA1 ALA 27 H -0.17 0.59 0.45 -0.55 8.40 8.72 3ivkA1 ALA 27 HA -0.13 0.24 1.09 -0.75 4.34 4.78 3ivkA1 ALA 27 HB3 -0.39 -0.00 0.07 -0.04 1.41 1.05 3ivkA1 SER 28 H -0.09 0.56 0.37 -0.55 8.46 8.75 3ivkA1 SER 28 HA -0.18 0.15 0.99 -0.75 4.49 4.70 3ivkA1 SER 28 HB2 -0.07 -0.06 0.14 -0.04 3.95 3.92 3ivkA1 SER 28 HB3 -0.08 0.01 -0.01 -0.04 3.93 3.81 3ivkA1 GLY 29 H -0.10 0.13 0.14 -0.55 8.43 8.05 3ivkA1 GLY 29 HA2 -0.01 -0.01 0.23 -0.51 4.01 3.71 3ivkA1 GLY 29 HA3 0.05 0.18 0.37 -0.51 4.01 4.10 3ivkA1 PHE 30 H -0.23 0.25 -0.27 -0.55 8.34 7.54 3ivkA1 PHE 30 HA -0.12 0.04 0.29 -0.75 4.62 4.07 3ivkA1 PHE 30 HB2 0.12 -0.05 -0.00 -0.04 3.15 3.18 3ivkA1 PHE 30 HB3 0.00 0.24 -0.13 -0.04 3.06 3.13 3ivkA1 PHE 30 HD2 -0.03 0.02 -0.47 -0.04 7.28 6.76 3ivkA1 PHE 30 HE2 -0.12 0.03 -0.20 -0.04 7.38 7.06 3ivkA1 PHE 30 HZ -0.13 -0.01 -0.19 -0.04 7.32 6.95 3ivkA1 TYR 31 H 0.29 0.17 0.05 -0.55 8.29 8.25 3ivkA1 TYR 31 HA -0.08 0.14 0.60 -0.75 4.56 4.47 3ivkA1 TYR 31 HB2 0.53 0.01 0.18 -0.04 3.06 3.74 3ivkA1 TYR 31 HB3 0.09 -0.05 0.05 -0.04 2.98 3.03 3ivkA1 TYR 31 HD2 0.11 0.01 0.04 -0.04 7.15 7.26 3ivkA1 TYR 31 HE2 0.05 0.03 -0.01 -0.04 6.85 6.88 3ivkA1 ILE 32 H -0.26 0.34 0.22 -0.55 8.25 7.99 3ivkA1 ILE 32 HA -0.14 0.07 0.15 -0.75 4.18 3.50 3ivkA1 ILE 32 HB -0.28 0.16 0.06 -0.04 1.89 1.78 3ivkA1 ILE 32 HG12 -0.09 -0.02 -0.13 -0.04 1.49 1.22 3ivkA1 ILE 32 HG13 -0.16 0.03 -0.10 -0.04 1.21 0.93 3ivkA1 ILE 32 HG23 -0.11 -0.02 -0.26 -0.04 0.93 0.49 3ivkA1 ILE 32 HD13 -0.12 0.00 -0.38 -0.04 0.88 0.34 3ivkA1 SER 33 H -0.15 0.01 -0.59 -0.55 8.46 7.20 3ivkA1 SER 33 HA -0.21 0.16 0.32 -0.75 4.49 4.01 3ivkA1 SER 33 HB2 -0.51 0.01 0.13 -0.04 3.95 3.53 3ivkA1 SER 33 HB3 -0.25 -0.03 0.04 -0.04 3.93 3.65 3ivkA1 TYR 34 H 0.05 0.47 -0.28 -0.55 8.29 7.98 3ivkA1 TYR 34 HA -0.17 0.15 0.96 -0.75 4.56 4.75 3ivkA1 TYR 34 HB2 0.24 0.04 0.03 -0.04 3.06 3.33 3ivkA1 TYR 34 HB3 0.20 -0.03 0.14 -0.04 2.98 3.25 3ivkA1 TYR 34 HD2 0.06 0.03 0.03 -0.04 7.15 7.23 3ivkA1 TYR 34 HE2 -0.28 -0.01 -0.01 -0.04 6.85 6.51 3ivkA1 SER 35 H 0.11 0.23 -0.13 -0.55 8.46 8.13 3ivkA1 SER 35 HA 0.03 0.20 0.85 -0.75 4.49 4.82 3ivkA1 SER 35 HB2 0.20 0.01 -0.04 -0.04 3.95 4.07 3ivkA1 SER 35 HB3 -0.05 0.01 0.06 -0.04 3.93 3.91 3ivkA1 SER 36 H -0.05 0.21 0.22 -0.55 8.46 8.30 3ivkA1 SER 36 HA -0.06 0.27 0.97 -0.75 4.49 4.92 3ivkA1 SER 36 HB2 -0.01 -0.08 0.11 -0.04 3.95 3.93 3ivkA1 SER 36 HB3 -0.08 0.13 0.12 -0.04 3.93 4.06 3ivkA1 ILE 37 H -0.16 0.29 0.20 -0.55 8.25 8.03 3ivkA1 ILE 37 HA -0.25 0.23 1.05 -0.75 4.18 4.46 3ivkA1 ILE 37 HB -0.15 -0.06 0.02 -0.04 1.89 1.66 3ivkA1 ILE 37 HG12 -0.09 0.05 -0.18 -0.04 1.49 1.22 3ivkA1 ILE 37 HG13 -0.11 -0.01 -0.14 -0.04 1.21 0.90 3ivkA1 ILE 37 HG23 -0.36 0.01 -0.12 -0.04 0.93 0.43 3ivkA1 ILE 37 HD13 -0.05 0.02 -0.30 -0.04 0.88 0.51 3ivkA1 HIS 38 H -0.33 0.68 0.42 -0.55 8.41 8.64 3ivkA1 HIS 38 HA -0.06 0.26 1.18 -0.75 4.63 5.27 3ivkA1 HIS 38 HB2 -0.53 -0.05 0.00 -0.04 3.26 2.65 3ivkA1 HIS 38 HB3 0.14 0.06 0.06 -0.04 3.20 3.42 3ivkA1 HIS 38 HD2 -0.78 0.05 -0.22 -0.04 6.97 5.98 3ivkA1 HIS 38 HE1 0.16 -0.02 -0.14 -0.04 7.75 7.71 3ivkA1 TRP 39 H 0.07 0.50 0.33 -0.55 7.97 8.32 3ivkA1 TRP 39 HA -0.03 0.33 1.09 -0.75 4.62 5.25 3ivkA1 TRP 39 HB2 -0.12 -0.09 0.08 -0.04 3.23 3.06 3ivkA1 TRP 39 HB3 0.02 0.04 -0.05 -0.04 3.23 3.20 3ivkA1 TRP 39 HD1 -0.10 -0.02 -0.24 -0.04 7.22 6.82 3ivkA1 TRP 39 HE1 -0.06 0.05 -0.45 -0.04 10.20 9.70 3ivkA1 TRP 39 HE3 0.11 0.10 -0.42 -0.04 7.59 7.34 3ivkA1 TRP 39 HZ2 -0.09 0.08 -0.47 -0.04 7.44 6.91 3ivkA1 TRP 39 HZ3 0.05 0.06 -0.30 -0.04 7.13 6.89 3ivkA1 TRP 39 HH2 -0.05 0.07 -0.30 -0.04 7.19 6.87 3ivkA1 VAL 40 H 0.31 0.79 0.34 -0.55 8.24 9.14 3ivkA1 VAL 40 HA 0.14 0.12 0.98 -0.75 4.13 4.61 3ivkA1 VAL 40 HB 0.43 -0.00 -0.01 -0.04 2.12 2.49 3ivkA1 VAL 40 HG13 0.42 0.00 -0.27 -0.04 0.97 1.08 3ivkA1 VAL 40 HG23 0.32 -0.03 -0.31 -0.04 0.95 0.89 3ivkA1 ARG 41 H 0.08 0.72 0.35 -0.55 8.46 9.06 3ivkA1 ARG 41 HA -0.06 0.36 1.29 -0.75 4.34 5.18 3ivkA1 ARG 41 HB2 -0.73 0.03 -0.07 -0.04 1.90 1.09 3ivkA1 ARG 41 HB3 -0.91 -0.09 -0.15 -0.04 1.80 0.61 3ivkA1 ARG 41 HG2 -0.08 0.02 0.01 -0.04 1.67 1.58 3ivkA1 ARG 41 HG3 -0.08 -0.02 -0.22 -0.04 1.67 1.31 3ivkA1 ARG 41 HD2 -0.13 0.11 -0.18 -0.04 3.22 2.97 3ivkA1 ARG 41 HD3 -0.19 -0.04 -0.14 -0.04 3.22 2.81 3ivkA1 GLN 42 H -0.05 0.47 0.26 -0.55 8.47 8.61 3ivkA1 GLN 42 HA 0.07 0.31 0.92 -0.75 4.36 4.91 3ivkA1 GLN 42 HB2 0.26 -0.08 -0.19 -0.04 2.15 2.09 3ivkA1 GLN 42 HB3 0.16 -0.08 0.13 -0.04 2.02 2.19 3ivkA1 GLN 42 HG2 0.08 0.07 -0.16 -0.04 2.40 2.35 3ivkA1 GLN 42 HG3 0.09 0.14 -0.34 -0.04 2.39 2.23 3ivkA1 GLN 42 HE21 0.02 -0.08 -0.03 -0.04 6.97 6.84 3ivkA1 GLN 42 HE22 0.04 0.30 0.04 -0.04 7.69 8.02 3ivkA1 ALA 43 H 0.04 0.17 0.06 -0.55 8.40 8.13 3ivkA1 ALA 43 HA 0.05 0.13 0.67 -0.75 4.34 4.43 3ivkA1 ALA 43 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 3ivkA1 PRO 44 HA 0.05 -0.03 0.41 -0.51 4.44 4.35 3ivkA1 PRO 44 HB2 0.06 0.03 0.10 -0.04 2.28 2.43 3ivkA1 PRO 44 HB3 0.05 0.01 0.06 -0.04 2.02 2.09 3ivkA1 PRO 44 HG2 0.08 0.03 0.03 -0.04 2.03 2.12 3ivkA1 PRO 44 HG3 0.06 0.00 0.04 -0.04 2.03 2.09 3ivkA1 PRO 44 HD2 0.06 0.21 0.15 -0.04 3.68 4.06 3ivkA1 PRO 44 HD3 0.06 0.08 0.14 -0.04 3.65 3.89 3ivkA1 GLY 45 H 0.04 0.09 0.22 -0.55 8.43 8.23 3ivkA1 GLY 45 HA2 0.03 -0.03 0.35 -0.51 4.01 3.85 3ivkA1 GLY 45 HA3 0.03 0.03 0.43 -0.51 4.01 3.99 3ivkA1 LYS 46 H 0.04 0.49 -0.02 -0.55 8.42 8.37 3ivkA1 LYS 46 HA 0.03 0.14 0.87 -0.75 4.32 4.61 3ivkA1 LYS 46 HB2 0.04 -0.02 0.01 -0.04 1.87 1.86 3ivkA1 LYS 46 HB3 0.04 -0.13 0.13 -0.04 1.79 1.79 3ivkA1 LYS 46 HG2 0.04 0.16 -0.64 -0.04 1.46 0.98 3ivkA1 LYS 46 HG3 0.04 -0.05 -0.11 -0.04 1.46 1.29 3ivkA1 LYS 46 HD2 0.03 -0.11 -0.00 -0.04 1.69 1.57 3ivkA1 LYS 46 HD3 0.03 0.36 -0.21 -0.04 1.68 1.82 3ivkA1 LYS 46 HE2 0.03 0.16 -0.11 -0.04 2.99 3.04 3ivkA1 LYS 46 HE3 0.03 -0.07 -0.05 -0.04 2.99 2.85 3ivkA1 GLY 47 H 0.04 0.07 0.12 -0.55 8.43 8.11 3ivkA1 GLY 47 HA2 0.03 0.09 0.52 -0.51 4.01 4.13 3ivkA1 GLY 47 HA3 0.03 0.02 0.35 -0.51 4.01 3.91 3ivkA1 LEU 48 H 0.04 0.06 0.15 -0.55 8.37 8.08 3ivkA1 LEU 48 HA 0.12 0.19 0.58 -0.75 4.35 4.49 3ivkA1 LEU 48 HB2 0.09 -0.05 0.07 -0.04 1.64 1.70 3ivkA1 LEU 48 HB3 0.19 -0.01 -0.05 -0.04 1.64 1.73 3ivkA1 LEU 48 HG 0.00 -0.04 0.05 -0.04 1.64 1.61 3ivkA1 LEU 48 HD13 -0.07 -0.00 -0.03 -0.04 0.93 0.79 3ivkA1 LEU 48 HD23 0.04 0.02 -0.11 -0.04 0.89 0.80 3ivkA1 GLU 49 H 0.15 0.70 0.33 -0.55 8.60 9.23 3ivkA1 GLU 49 HA 0.17 0.11 0.92 -0.75 4.29 4.72 3ivkA1 GLU 49 HB2 0.09 0.04 -0.11 -0.04 2.09 2.07 3ivkA1 GLU 49 HB3 0.08 0.01 0.12 -0.04 1.99 2.16 3ivkA1 GLU 49 HG2 0.14 0.07 -0.28 -0.04 2.34 2.22 3ivkA1 GLU 49 HG3 0.14 -0.03 0.03 -0.04 2.34 2.44 3ivkA1 TRP 50 H 0.37 0.14 0.09 -0.55 7.97 8.03 3ivkA1 TRP 50 HA 0.19 0.07 0.65 -0.75 4.62 4.78 3ivkA1 TRP 50 HB2 0.10 0.01 0.07 -0.04 3.23 3.36 3ivkA1 TRP 50 HB3 0.10 -0.02 0.10 -0.04 3.23 3.36 3ivkA1 TRP 50 HD1 0.28 -0.01 -0.05 -0.04 7.22 7.40 3ivkA1 TRP 50 HE1 0.82 0.03 -0.13 -0.04 10.20 10.87 3ivkA1 TRP 50 HE3 0.13 -0.05 -0.29 -0.04 7.59 7.34 3ivkA1 TRP 50 HZ2 0.19 0.01 -0.37 -0.04 7.44 7.22 3ivkA1 TRP 50 HZ3 0.15 0.02 -0.66 -0.04 7.13 6.60 3ivkA1 TRP 50 HH2 0.17 -0.06 -0.62 -0.04 7.19 6.64 3ivkA1 VAL 51 H -0.59 0.50 0.41 -0.55 8.24 8.02 3ivkA1 VAL 51 HA -0.18 0.17 1.12 -0.75 4.13 4.48 3ivkA1 VAL 51 HB 0.04 0.04 -0.11 -0.04 2.12 2.05 3ivkA1 VAL 51 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 3ivkA1 VAL 51 HG23 0.18 -0.01 -0.21 -0.04 0.95 0.86 3ivkA1 ALA 52 H -0.85 0.36 0.36 -0.55 8.40 7.72 3ivkA1 ALA 52 HA -0.83 0.22 0.64 -0.75 4.34 3.62 3ivkA1 ALA 52 HB3 -0.27 0.00 0.02 -0.04 1.41 1.12 3ivkA1 SER 53 H -0.07 0.53 0.41 -0.55 8.46 8.78 3ivkA1 SER 53 HA -0.08 0.24 0.86 -0.75 4.49 4.75 3ivkA1 SER 53 HB2 -0.65 0.09 0.04 -0.04 3.95 3.39 3ivkA1 SER 53 HB3 0.82 -0.07 -0.32 -0.04 3.93 4.32 3ivkA1 ILE 54 H -0.15 0.57 0.34 -0.55 8.25 8.47 3ivkA1 ILE 54 HA 0.02 0.37 1.00 -0.75 4.18 4.82 3ivkA1 ILE 54 HB -0.04 -0.11 0.01 -0.04 1.89 1.71 3ivkA1 ILE 54 HG12 0.00 0.15 -0.19 -0.04 1.49 1.41 3ivkA1 ILE 54 HG13 -0.00 -0.11 -0.40 -0.04 1.21 0.65 3ivkA1 ILE 54 HG23 -0.00 0.05 -0.12 -0.04 0.93 0.82 3ivkA1 ILE 54 HD13 0.05 -0.04 -0.28 -0.04 0.88 0.57 3ivkA1 SER 55 H 0.05 0.45 0.11 -0.55 8.46 8.52 3ivkA1 SER 55 HA 0.05 0.23 0.95 -0.75 4.49 4.97 3ivkA1 SER 55 HB2 0.14 -0.19 0.10 -0.04 3.95 3.97 3ivkA1 SER 55 HB3 0.14 0.10 0.04 -0.04 3.93 4.16 3ivkA1 PRO 56 HA -0.11 0.09 0.43 -0.51 4.44 4.34 3ivkA1 PRO 56 HB2 -0.04 -0.01 -0.01 -0.04 2.28 2.18 3ivkA1 PRO 56 HB3 -0.03 0.15 -0.23 -0.04 2.02 1.87 3ivkA1 PRO 56 HG2 0.27 -0.06 -0.01 -0.04 2.03 2.19 3ivkA1 PRO 56 HG3 0.16 0.08 -0.21 -0.04 2.03 2.03 3ivkA1 PRO 56 HD2 0.10 0.01 0.18 -0.04 3.68 3.93 3ivkA1 PRO 56 HD3 0.04 0.22 0.00 -0.04 3.65 3.87 3ivkA1 TYR 57 H -0.31 0.25 0.19 -0.55 8.29 7.87 3ivkA1 TYR 57 HA 0.01 0.02 0.44 -0.75 4.56 4.28 3ivkA1 TYR 57 HB2 0.05 0.15 -0.04 -0.04 3.06 3.18 3ivkA1 TYR 57 HB3 0.04 -0.01 0.02 -0.04 2.98 2.99 3ivkA1 TYR 57 HD2 0.07 0.02 -0.12 -0.04 7.15 7.08 3ivkA1 TYR 57 HE2 0.19 0.01 0.02 -0.04 6.85 7.03 3ivkA1 SER 58 H 0.16 0.72 0.20 -0.55 8.46 8.99 3ivkA1 SER 58 HA 0.08 0.13 0.63 -0.75 4.49 4.57 3ivkA1 SER 58 HB2 0.06 0.00 0.09 -0.04 3.95 4.06 3ivkA1 SER 58 HB3 0.10 0.02 0.12 -0.04 3.93 4.12 3ivkA1 GLY 59 H 0.05 0.40 -0.19 -0.55 8.43 8.14 3ivkA1 GLY 59 HA2 0.01 0.10 0.34 -0.51 4.01 3.95 3ivkA1 GLY 59 HA3 0.01 0.03 0.49 -0.51 4.01 4.03 3ivkA1 SER 60 H 0.04 -0.04 -0.21 -0.55 8.46 7.71 3ivkA1 SER 60 HA -0.06 0.09 0.41 -0.75 4.49 4.17 3ivkA1 SER 60 HB2 0.09 -0.07 0.01 -0.04 3.95 3.93 3ivkA1 SER 60 HB3 -0.26 0.07 0.06 -0.04 3.93 3.76 3ivkA1 THR 61 H -0.27 0.16 0.25 -0.55 8.28 7.87 3ivkA1 THR 61 HA -0.09 0.32 1.10 -0.75 4.39 4.96 3ivkA1 THR 61 HB 0.02 0.06 0.04 -0.04 4.32 4.39 3ivkA1 THR 61 HG23 0.21 -0.02 -0.07 -0.04 1.22 1.30 3ivkA1 TYR 62 H -0.12 0.43 0.32 -0.55 8.29 8.37 3ivkA1 TYR 62 HA 0.23 0.10 0.77 -0.75 4.56 4.91 3ivkA1 TYR 62 HB2 0.31 -0.04 -0.01 -0.04 3.06 3.27 3ivkA1 TYR 62 HB3 0.36 0.03 -0.04 -0.04 2.98 3.28 3ivkA1 TYR 62 HD2 0.11 0.00 -0.18 -0.04 7.15 7.04 3ivkA1 TYR 62 HE2 0.06 -0.03 -0.12 -0.04 6.85 6.72 3ivkA1 TYR 63 H 0.52 0.21 0.18 -0.55 8.29 8.65 3ivkA1 TYR 63 HA 0.06 0.28 1.10 -0.75 4.56 5.25 3ivkA1 TYR 63 HB2 0.12 -0.05 0.00 -0.04 3.06 3.09 3ivkA1 TYR 63 HB3 0.07 0.06 0.03 -0.04 2.98 3.10 3ivkA1 TYR 63 HD2 0.10 0.01 -0.13 -0.04 7.15 7.08 3ivkA1 TYR 63 HE2 0.06 -0.05 -0.25 -0.04 6.85 6.56 3ivkA1 ALA 64 H 0.16 0.49 0.25 -0.55 8.40 8.75 3ivkA1 ALA 64 HA 0.45 0.14 0.86 -0.75 4.34 5.03 3ivkA1 ALA 64 HB3 0.30 0.01 0.12 -0.04 1.41 1.80 3ivkA1 ASP 65 H 0.19 0.20 0.18 -0.55 8.40 8.42 3ivkA1 ASP 65 HA 0.09 0.08 0.36 -0.75 4.63 4.40 3ivkA1 ASP 65 HB2 0.09 -0.04 0.17 -0.04 2.71 2.88 3ivkA1 ASP 65 HB3 0.06 0.07 0.03 -0.04 2.70 2.81 3ivkA1 SER 66 H 0.09 0.06 -0.24 -0.55 8.46 7.82 3ivkA1 SER 66 HA 0.01 0.07 0.23 -0.75 4.49 4.04 3ivkA1 SER 66 HB2 0.02 0.05 0.08 -0.04 3.95 4.05 3ivkA1 SER 66 HB3 0.05 -0.04 0.08 -0.04 3.93 3.98 3ivkA1 VAL 67 H 0.02 0.59 -0.45 -0.55 8.24 7.85 3ivkA1 VAL 67 HA -0.33 0.22 0.92 -0.75 4.13 4.19 3ivkA1 VAL 67 HB -0.00 -0.06 -0.16 -0.04 2.12 1.86 3ivkA1 VAL 67 HG13 0.18 -0.04 -0.07 -0.04 0.97 1.00 3ivkA1 VAL 67 HG23 -0.86 -0.01 -0.00 -0.04 0.95 0.04 3ivkA1 LYS 68 H 0.00 0.37 0.05 -0.55 8.42 8.28 3ivkA1 LYS 68 HA -0.11 -0.04 0.46 -0.75 4.32 3.88 3ivkA1 LYS 68 HB2 0.09 -0.02 -0.18 -0.04 1.87 1.73 3ivkA1 LYS 68 HB3 0.00 0.06 0.07 -0.04 1.79 1.89 3ivkA1 LYS 68 HG2 -0.06 0.03 -0.14 -0.04 1.46 1.26 3ivkA1 LYS 68 HG3 -0.02 -0.06 0.01 -0.04 1.46 1.35 3ivkA1 LYS 68 HD2 0.11 -0.02 -0.08 -0.04 1.69 1.66 3ivkA1 LYS 68 HD3 0.04 0.01 -0.04 -0.04 1.68 1.64 3ivkA1 LYS 68 HE2 0.19 -0.04 0.00 -0.04 2.99 3.11 3ivkA1 LYS 68 HE3 0.10 -0.00 -0.00 -0.04 2.99 3.05 3ivkA1 GLY 69 H -0.32 0.17 0.19 -0.55 8.43 7.93 3ivkA1 GLY 69 HA2 -0.15 -0.02 0.38 -0.51 4.01 3.71 3ivkA1 GLY 69 HA3 -0.11 0.16 0.65 -0.51 4.01 4.21 3ivkA1 ARG 70 H -0.22 0.31 -0.48 -0.55 8.46 7.52 3ivkA1 ARG 70 HA -0.07 0.10 0.68 -0.75 4.34 4.29 3ivkA1 ARG 70 HB2 -0.51 -0.01 0.01 -0.04 1.90 1.34 3ivkA1 ARG 70 HB3 -0.13 0.29 0.10 -0.04 1.80 2.01 3ivkA1 ARG 70 HG2 -0.11 -0.06 -0.13 -0.04 1.67 1.33 3ivkA1 ARG 70 HG3 -0.19 0.07 -0.16 -0.04 1.67 1.34 3ivkA1 ARG 70 HD2 -0.12 0.08 0.03 -0.04 3.22 3.17 3ivkA1 ARG 70 HD3 -0.12 -0.06 -0.02 -0.04 3.22 2.98 3ivkA1 PHE 71 H -0.11 0.20 0.13 -0.55 8.34 8.01 3ivkA1 PHE 71 HA -0.05 0.39 1.16 -0.75 4.62 5.38 3ivkA1 PHE 71 HB2 0.10 -0.02 0.03 -0.04 3.15 3.22 3ivkA1 PHE 71 HB3 0.06 -0.06 -0.04 -0.04 3.06 2.97 3ivkA1 PHE 71 HD2 -0.00 0.03 -0.11 -0.04 7.28 7.16 3ivkA1 PHE 71 HE2 0.04 0.01 -0.15 -0.04 7.38 7.23 3ivkA1 PHE 71 HZ 0.02 -0.00 -0.11 -0.04 7.32 7.18 3ivkA1 THR 72 H 0.12 0.57 0.29 -0.55 8.28 8.72 3ivkA1 THR 72 HA 0.38 0.11 0.69 -0.75 4.39 4.82 3ivkA1 THR 72 HB 0.05 -0.06 0.05 -0.04 4.32 4.32 3ivkA1 THR 72 HG23 0.11 -0.01 -0.19 -0.04 1.22 1.09 3ivkA1 ILE 73 H 0.34 0.17 0.13 -0.55 8.25 8.34 3ivkA1 ILE 73 HA 0.09 0.29 1.03 -0.75 4.18 4.84 3ivkA1 ILE 73 HB 0.01 -0.06 -0.02 -0.04 1.89 1.78 3ivkA1 ILE 73 HG12 0.13 0.01 -0.13 -0.04 1.49 1.46 3ivkA1 ILE 73 HG13 0.31 0.19 0.07 -0.04 1.21 1.74 3ivkA1 ILE 73 HG23 -0.11 0.00 -0.12 -0.04 0.93 0.66 3ivkA1 ILE 73 HD13 0.14 -0.04 -0.31 -0.04 0.88 0.63 3ivkA1 SER 74 H 0.17 0.52 0.32 -0.55 8.46 8.93 3ivkA1 SER 74 HA 0.07 0.14 0.51 -0.75 4.49 4.45 3ivkA1 SER 74 HB2 0.06 -0.03 0.09 -0.04 3.95 4.02 3ivkA1 SER 74 HB3 0.06 0.16 -0.17 -0.04 3.93 3.94 3ivkA1 ALA 75 H 0.07 0.28 0.18 -0.55 8.40 8.38 3ivkA1 ALA 75 HA 0.15 0.21 1.01 -0.75 4.34 4.95 3ivkA1 ALA 75 HB3 -0.00 0.01 -0.10 -0.04 1.41 1.28 3ivkA1 ASP 76 H 0.17 0.56 0.16 -0.55 8.40 8.75 3ivkA1 ASP 76 HA 0.05 0.19 0.96 -0.75 4.63 5.07 3ivkA1 ASP 76 HB2 0.13 0.10 0.01 -0.04 2.71 2.91 3ivkA1 ASP 76 HB3 0.24 0.03 0.14 -0.04 2.70 3.06 3ivkA1 THR 77 H -0.01 0.29 0.02 -0.55 8.28 8.02 3ivkA1 THR 77 HA -0.05 0.04 0.43 -0.75 4.39 4.06 3ivkA1 THR 77 HB -0.03 0.00 0.16 -0.04 4.32 4.41 3ivkA1 THR 77 HG23 -0.03 0.02 -0.15 -0.04 1.22 1.02 3ivkA1 SER 78 H -0.00 0.09 -0.11 -0.55 8.46 7.90 3ivkA1 SER 78 HA 0.00 0.07 0.33 -0.75 4.49 4.13 3ivkA1 SER 78 HB2 0.01 0.01 -0.02 -0.04 3.95 3.92 3ivkA1 SER 78 HB3 0.00 0.06 0.05 -0.04 3.93 4.00 3ivkA1 LYS 79 H 0.02 0.03 -0.33 -0.55 8.42 7.59 3ivkA1 LYS 79 HA -0.00 0.16 0.61 -0.75 4.32 4.33 3ivkA1 LYS 79 HB2 0.08 -0.04 0.03 -0.04 1.87 1.90 3ivkA1 LYS 79 HB3 0.03 0.02 0.09 -0.04 1.79 1.89 3ivkA1 LYS 79 HG2 0.03 0.05 -0.06 -0.04 1.46 1.45 3ivkA1 LYS 79 HG3 0.04 -0.10 -0.05 -0.04 1.46 1.32 3ivkA1 LYS 79 HD2 0.13 -0.03 -0.04 -0.04 1.69 1.71 3ivkA1 LYS 79 HD3 0.13 0.02 -0.03 -0.04 1.68 1.75 3ivkA1 LYS 79 HE2 0.05 0.01 -0.04 -0.04 2.99 2.98 3ivkA1 LYS 79 HE3 0.03 0.02 -0.03 -0.04 2.99 2.98 3ivkA1 ASN 80 H -0.03 0.49 -0.30 -0.55 8.53 8.14 3ivkA1 ASN 80 HA -0.10 -0.11 0.39 -0.75 4.76 4.19 3ivkA1 ASN 80 HB2 -0.09 0.02 -0.03 -0.04 2.88 2.73 3ivkA1 ASN 80 HB3 -0.14 0.15 0.32 -0.04 2.79 3.08 3ivkA1 ASN 80 HD21 -0.50 0.21 0.22 -0.04 7.03 6.92 3ivkA1 ASN 80 HD22 -0.29 0.81 0.41 -0.04 7.74 8.64 3ivkA1 THR 81 H -0.05 0.24 -0.07 -0.55 8.28 7.85 3ivkA1 THR 81 HA -0.18 0.30 1.12 -0.75 4.39 4.87 3ivkA1 THR 81 HB -0.13 -0.12 -0.09 -0.04 4.32 3.95 3ivkA1 THR 81 HG23 -0.70 -0.03 -0.28 -0.04 1.22 0.18 3ivkA1 ALA 82 H -0.23 0.56 0.32 -0.55 8.40 8.51 3ivkA1 ALA 82 HA -0.00 0.20 1.10 -0.75 4.34 4.89 3ivkA1 ALA 82 HB3 -0.04 0.01 0.02 -0.04 1.41 1.36 3ivkA1 TYR 83 H 0.29 0.65 0.32 -0.55 8.29 8.99 3ivkA1 TYR 83 HA 0.14 0.29 1.08 -0.75 4.56 5.32 3ivkA1 TYR 83 HB2 0.01 -0.07 -0.07 -0.04 3.06 2.89 3ivkA1 TYR 83 HB3 -0.03 0.11 -0.01 -0.04 2.98 3.00 3ivkA1 TYR 83 HD2 0.01 0.08 -0.21 -0.04 7.15 6.98 3ivkA1 TYR 83 HE2 -0.00 -0.04 -0.14 -0.04 6.85 6.62 3ivkA1 LEU 84 H -0.16 0.69 0.21 -0.55 8.37 8.56 3ivkA1 LEU 84 HA -0.19 0.22 0.80 -0.75 4.35 4.43 3ivkA1 LEU 84 HB2 -1.65 -0.02 -0.14 -0.04 1.64 -0.21 3ivkA1 LEU 84 HB3 -1.08 -0.09 0.09 -0.04 1.64 0.52 3ivkA1 LEU 84 HG -0.64 0.09 -0.36 -0.04 1.64 0.69 3ivkA1 LEU 84 HD13 -0.23 0.01 -0.19 -0.04 0.93 0.48 3ivkA1 LEU 84 HD23 -0.83 -0.01 -0.16 -0.04 0.89 -0.16 3ivkA1 GLN 85 H -0.07 0.88 0.27 -0.55 8.47 9.00 3ivkA1 GLN 85 HA -0.14 0.10 0.88 -0.75 4.36 4.44 3ivkA1 GLN 85 HB2 -0.04 -0.03 0.04 -0.04 2.15 2.08 3ivkA1 GLN 85 HB3 -0.01 -0.05 0.19 -0.04 2.02 2.10 3ivkA1 GLN 85 HG2 -0.03 -0.01 -0.09 -0.04 2.40 2.23 3ivkA1 GLN 85 HG3 -0.02 0.05 -0.29 -0.04 2.39 2.08 3ivkA1 GLN 85 HE21 -0.05 -0.04 -0.16 -0.04 6.97 6.67 3ivkA1 GLN 85 HE22 -0.04 0.04 -0.21 -0.04 7.69 7.44 3ivkA1 MET 86 H -0.20 0.58 0.33 -0.55 8.47 8.64 3ivkA1 MET 86 HA 0.00 0.16 0.97 -0.75 4.52 4.90 3ivkA1 MET 86 HB2 -0.31 0.07 0.20 -0.04 2.15 2.07 3ivkA1 MET 86 HB3 -0.27 0.01 -0.06 -0.04 2.03 1.67 3ivkA1 MET 86 HG2 -1.71 -0.00 -0.29 -0.04 2.63 0.59 3ivkA1 MET 86 HG3 -0.73 0.04 -0.22 -0.04 2.56 1.62 3ivkA1 MET 86 HE3 -0.57 -0.00 -0.19 -0.04 2.10 1.30 3ivkA1 ASN 87 H 0.29 0.74 0.24 -0.55 8.53 9.25 3ivkA1 ASN 87 HA 0.04 0.12 1.07 -0.75 4.76 5.23 3ivkA1 ASN 87 HB2 0.04 0.17 0.13 -0.04 2.88 3.18 3ivkA1 ASN 87 HB3 0.01 -0.04 0.08 -0.04 2.79 2.81 3ivkA1 ASN 87 HD21 -0.00 -0.09 -0.14 -0.04 7.03 6.76 3ivkA1 ASN 87 HD22 0.02 0.14 -0.10 -0.04 7.74 7.76 3ivkA1 SER 88 H 0.02 0.31 0.18 -0.55 8.46 8.43 3ivkA1 SER 88 HA 0.00 0.12 0.44 -0.75 4.49 4.30 3ivkA1 SER 88 HB2 -0.03 0.20 -0.02 -0.04 3.95 4.06 3ivkA1 SER 88 HB3 -0.02 -0.07 0.20 -0.04 3.93 4.00 3ivkA1 LEU 89 H 0.04 0.48 -0.28 -0.55 8.37 8.06 3ivkA1 LEU 89 HA 0.09 0.09 0.27 -0.75 4.35 4.05 3ivkA1 LEU 89 HB2 0.03 0.04 -0.28 -0.04 1.64 1.39 3ivkA1 LEU 89 HB3 0.05 -0.03 -0.25 -0.04 1.64 1.36 3ivkA1 LEU 89 HG 0.06 0.11 -0.34 -0.04 1.64 1.42 3ivkA1 LEU 89 HD13 -0.04 -0.01 -0.31 -0.04 0.93 0.52 3ivkA1 LEU 89 HD23 0.20 0.01 -0.23 -0.04 0.89 0.83 3ivkA1 ARG 90 H 0.05 0.25 0.16 -0.55 8.46 8.37 3ivkA1 ARG 90 HA 0.01 0.10 0.80 -0.75 4.34 4.50 3ivkA1 ARG 90 HB2 0.01 -0.07 0.11 -0.04 1.90 1.90 3ivkA1 ARG 90 HB3 0.00 0.14 -0.01 -0.04 1.80 1.89 3ivkA1 ARG 90 HG2 0.00 0.11 0.07 -0.04 1.67 1.82 3ivkA1 ARG 90 HG3 0.02 -0.16 0.00 -0.04 1.67 1.49 3ivkA1 ARG 90 HD2 -0.01 0.05 0.00 -0.04 3.22 3.22 3ivkA1 ARG 90 HD3 -0.00 -0.05 0.01 -0.04 3.22 3.13 3ivkA1 ALA 91 H 0.01 0.19 0.17 -0.55 8.40 8.22 3ivkA1 ALA 91 HA 0.02 0.19 0.46 -0.75 4.34 4.25 3ivkA1 ALA 91 HB3 -0.01 0.01 0.16 -0.04 1.41 1.52 3ivkA1 GLU 92 H 0.02 0.02 -0.30 -0.55 8.60 7.79 3ivkA1 GLU 92 HA 0.03 0.05 0.47 -0.75 4.29 4.08 3ivkA1 GLU 92 HB2 0.01 -0.04 0.08 -0.04 2.09 2.11 3ivkA1 GLU 92 HB3 0.02 -0.03 -0.01 -0.04 1.99 1.93 3ivkA1 GLU 92 HG2 0.03 0.06 -0.18 -0.04 2.34 2.22 3ivkA1 GLU 92 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 3ivkA1 ASP 93 H 0.07 1.39 -0.11 -0.55 8.40 9.19 3ivkA1 ASP 93 HA 0.14 0.08 0.43 -0.75 4.63 4.53 3ivkA1 ASP 93 HB2 0.12 0.01 0.04 -0.04 2.71 2.84 3ivkA1 ASP 93 HB3 0.26 -0.05 -0.01 -0.04 2.70 2.85 3ivkA1 THR 94 H 0.08 0.68 -0.13 -0.55 8.28 8.36 3ivkA1 THR 94 HA 0.12 0.12 0.50 -0.75 4.39 4.38 3ivkA1 THR 94 HB 0.07 0.04 0.17 -0.04 4.32 4.55 3ivkA1 THR 94 HG23 0.09 -0.00 0.07 -0.04 1.22 1.34 3ivkA1 ALA 95 H 0.20 0.50 0.42 -0.55 8.40 8.97 3ivkA1 ALA 95 HA 0.08 0.03 0.40 -0.75 4.34 4.09 3ivkA1 ALA 95 HB3 -0.02 0.04 -0.23 -0.04 1.41 1.16 3ivkA1 VAL 96 H 0.00 0.54 0.23 -0.55 8.24 8.46 3ivkA1 VAL 96 HA 0.07 0.20 1.04 -0.75 4.13 4.68 3ivkA1 VAL 96 HB -0.04 0.07 0.19 -0.04 2.12 2.29 3ivkA1 VAL 96 HG13 -0.53 -0.01 -0.26 -0.04 0.97 0.13 3ivkA1 VAL 96 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.82 3ivkA1 TYR 97 H 0.17 0.76 0.30 -0.55 8.29 8.97 3ivkA1 TYR 97 HA 0.11 0.24 0.98 -0.75 4.56 5.13 3ivkA1 TYR 97 HB2 0.00 -0.02 0.10 -0.04 3.06 3.10 3ivkA1 TYR 97 HB3 0.16 -0.03 -0.09 -0.04 2.98 2.98 3ivkA1 TYR 97 HD2 -0.08 -0.02 -0.28 -0.04 7.15 6.73 3ivkA1 TYR 97 HE2 -0.03 0.06 -0.13 -0.04 6.85 6.71 3ivkA1 TYR 98 H 0.35 0.79 0.37 -0.55 8.29 9.24 3ivkA1 TYR 98 HA 0.22 0.01 0.94 -0.75 4.56 4.99 3ivkA1 TYR 98 HB2 0.38 -0.02 0.05 -0.04 3.06 3.43 3ivkA1 TYR 98 HB3 0.37 0.04 0.01 -0.04 2.98 3.35 3ivkA1 TYR 98 HD2 0.27 0.12 -0.21 -0.04 7.15 7.28 3ivkA1 TYR 98 HE2 0.10 0.09 -0.12 -0.04 6.85 6.88 3ivkA1 CYS 99 H -0.19 0.05 0.18 -0.55 8.50 7.98 3ivkA1 CYS 99 HA -0.84 0.37 1.10 -0.75 4.58 4.45 3ivkA1 CYS 99 HB2 -1.02 0.06 0.02 -0.04 2.97 1.99 3ivkA1 CYS 99 HB3 -2.65 -0.01 -0.01 -0.04 2.97 0.26 3ivkA1 ALA 100 H -0.57 0.69 0.35 -0.55 8.40 8.32 3ivkA1 ALA 100 HA -0.55 0.30 0.98 -0.75 4.34 4.32 3ivkA1 ALA 100 HB3 -1.42 -0.01 -0.13 -0.04 1.41 -0.20 3ivkA1 ARG 101 H -0.30 0.50 0.25 -0.55 8.46 8.35 3ivkA1 ARG 101 HA -0.27 0.25 1.17 -0.75 4.34 4.74 3ivkA1 ARG 101 HB2 -0.13 0.03 0.00 -0.04 1.90 1.77 3ivkA1 ARG 101 HB3 -0.07 -0.03 -0.07 -0.04 1.80 1.58 3ivkA1 ARG 101 HG2 -0.10 -0.02 -0.04 -0.04 1.67 1.46 3ivkA1 ARG 101 HG3 -0.17 -0.09 -0.40 -0.04 1.67 0.97 3ivkA1 ARG 101 HD2 -0.50 0.11 -0.17 -0.04 3.22 2.61 3ivkA1 ARG 101 HD3 -1.24 -0.02 -0.17 -0.04 3.22 1.75 3ivkA1 GLN 102 H -0.17 0.62 0.33 -0.55 8.47 8.70 3ivkA1 GLN 102 HA -0.07 0.09 0.66 -0.75 4.36 4.28 3ivkA1 GLN 102 HB2 -0.03 -0.01 0.27 -0.04 2.15 2.35 3ivkA1 GLN 102 HB3 -0.00 0.13 -0.01 -0.04 2.02 2.10 3ivkA1 GLN 102 HG2 0.18 0.11 -0.18 -0.04 2.40 2.46 3ivkA1 GLN 102 HG3 0.12 -0.04 -0.09 -0.04 2.39 2.34 3ivkA1 GLN 102 HE21 0.09 -0.07 -0.02 -0.04 6.97 6.93 3ivkA1 GLN 102 HE22 0.08 0.15 -0.02 -0.04 7.69 7.85 3ivkA1 GLY 103 H -0.00 0.70 0.22 -0.55 8.43 8.79 3ivkA1 GLY 103 HA2 -0.19 -0.03 0.30 -0.51 4.01 3.58 3ivkA1 GLY 103 HA3 -0.04 0.06 0.27 -0.51 4.01 3.79 3ivkA1 TYR 104 H -0.00 0.07 0.12 -0.55 8.29 7.93 3ivkA1 TYR 104 HA 0.05 0.20 0.75 -0.75 4.56 4.80 3ivkA1 TYR 104 HB2 0.02 -0.07 0.16 -0.04 3.06 3.14 3ivkA1 TYR 104 HB3 0.03 -0.03 0.09 -0.04 2.98 3.02 3ivkA1 TYR 104 HD2 0.04 -0.00 0.05 -0.04 7.15 7.20 3ivkA1 TYR 104 HE2 0.05 0.03 -0.06 -0.04 6.85 6.84 3ivkA1 ARG 105 H 0.15 0.21 0.15 -0.55 8.46 8.42 3ivkA1 ARG 105 HA 0.06 0.17 0.25 -0.75 4.34 4.07 3ivkA1 ARG 105 HB2 0.09 0.04 0.16 -0.04 1.90 2.15 3ivkA1 ARG 105 HB3 0.07 -0.01 0.03 -0.04 1.80 1.84 3ivkA1 ARG 105 HG2 0.04 -0.04 0.01 -0.04 1.67 1.65 3ivkA1 ARG 105 HG3 0.05 0.04 0.00 -0.04 1.67 1.72 3ivkA1 ARG 105 HD2 0.03 -0.00 -0.06 -0.04 3.22 3.14 3ivkA1 ARG 105 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 3ivkA1 ARG 106 H 0.10 0.04 -0.27 -0.55 8.46 7.78 3ivkA1 ARG 106 HA 0.04 0.09 0.36 -0.75 4.34 4.08 3ivkA1 ARG 106 HB2 0.04 -0.02 0.00 -0.04 1.90 1.88 3ivkA1 ARG 106 HB3 0.02 0.05 0.04 -0.04 1.80 1.86 3ivkA1 ARG 106 HG2 0.05 -0.10 0.04 -0.04 1.67 1.62 3ivkA1 ARG 106 HG3 0.01 0.03 0.02 -0.04 1.67 1.69 3ivkA1 ARG 106 HD2 0.02 0.00 -0.04 -0.04 3.22 3.16 3ivkA1 ARG 106 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 3ivkA1 ARG 107 H 0.12 0.26 -0.24 -0.55 8.46 8.04 3ivkA1 ARG 107 HA 0.05 0.16 0.57 -0.75 4.34 4.36 3ivkA1 ARG 107 HB2 0.10 -0.05 0.04 -0.04 1.90 1.95 3ivkA1 ARG 107 HB3 0.17 -0.08 0.14 -0.04 1.80 1.99 3ivkA1 ARG 107 HG2 0.07 0.04 -0.18 -0.04 1.67 1.55 3ivkA1 ARG 107 HG3 0.05 0.02 0.06 -0.04 1.67 1.77 3ivkA1 ARG 107 HD2 0.11 -0.02 0.01 -0.04 3.22 3.28 3ivkA1 ARG 107 HD3 0.18 -0.05 -0.00 -0.04 3.22 3.32 3ivkA1 SER 108 H 0.07 0.58 -0.03 -0.55 8.46 8.53 3ivkA1 SER 108 HA 0.02 0.18 0.72 -0.75 4.49 4.65 3ivkA1 SER 108 HB2 0.01 -0.01 0.08 -0.04 3.95 3.99 3ivkA1 SER 108 HB3 0.02 0.01 -0.26 -0.04 3.93 3.67 3ivkA1 GLY 109 H 0.04 0.33 -0.07 -0.55 8.43 8.18 3ivkA1 GLY 109 HA2 0.03 0.14 0.36 -0.51 4.01 4.03 3ivkA1 GLY 109 HA3 0.02 -0.05 0.38 -0.51 4.01 3.84 3ivkA1 ARG 110 H 0.01 0.10 0.13 -0.55 8.46 8.16 3ivkA1 ARG 110 HA 0.06 0.22 0.73 -0.75 4.34 4.60 3ivkA1 ARG 110 HB2 0.00 -0.01 0.06 -0.04 1.90 1.91 3ivkA1 ARG 110 HB3 0.05 0.01 0.14 -0.04 1.80 1.96 3ivkA1 ARG 110 HG2 0.04 0.05 -0.09 -0.04 1.67 1.62 3ivkA1 ARG 110 HG3 0.02 -0.08 -0.09 -0.04 1.67 1.48 3ivkA1 ARG 110 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.15 3ivkA1 ARG 110 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.17 3ivkA1 GLY 111 H 0.04 0.60 -0.16 -0.55 8.43 8.36 3ivkA1 GLY 111 HA2 0.01 0.02 0.49 -0.51 4.01 4.03 3ivkA1 GLY 111 HA3 0.04 0.07 0.25 -0.51 4.01 3.86 3ivkA1 PHE 112 H 0.18 0.13 0.09 -0.55 8.34 8.19 3ivkA1 PHE 112 HA -0.11 0.20 0.63 -0.75 4.62 4.60 3ivkA1 PHE 112 HB2 0.26 -0.03 0.12 -0.04 3.15 3.47 3ivkA1 PHE 112 HB3 -0.47 0.02 -0.09 -0.04 3.06 2.47 3ivkA1 PHE 112 HD2 -0.36 -0.03 -0.24 -0.04 7.28 6.60 3ivkA1 PHE 112 HE2 -0.22 0.01 -0.11 -0.04 7.38 7.02 3ivkA1 PHE 112 HZ -0.89 -0.02 -0.10 -0.04 7.32 6.27 3ivkA1 ASP 113 H 0.01 0.26 0.19 -0.55 8.40 8.30 3ivkA1 ASP 113 HA 0.02 0.11 0.36 -0.75 4.63 4.37 3ivkA1 ASP 113 HB2 -0.30 0.01 0.00 -0.04 2.71 2.38 3ivkA1 ASP 113 HB3 -0.06 -0.01 -0.01 -0.04 2.70 2.58 3ivkA1 TYR 114 H 0.01 0.20 0.01 -0.55 8.29 7.96 3ivkA1 TYR 114 HA 0.17 0.26 1.00 -0.75 4.56 5.23 3ivkA1 TYR 114 HB2 -0.14 -0.10 -0.01 -0.04 3.06 2.76 3ivkA1 TYR 114 HB3 -0.00 0.05 -0.15 -0.04 2.98 2.84 3ivkA1 TYR 114 HD2 -0.08 -0.02 -0.09 -0.04 7.15 6.92 3ivkA1 TYR 114 HE2 -0.03 0.03 -0.04 -0.04 6.85 6.77 3ivkA1 TRP 115 H 0.43 0.24 0.15 -0.55 7.97 8.25 3ivkA1 TRP 115 HA 0.02 0.20 1.12 -0.75 4.62 5.20 3ivkA1 TRP 115 HB2 -0.02 0.01 0.03 -0.04 3.23 3.20 3ivkA1 TRP 115 HB3 -0.04 0.10 0.03 -0.04 3.23 3.28 3ivkA1 TRP 115 HD1 -0.02 -0.04 -0.52 -0.04 7.22 6.60 3ivkA1 TRP 115 HE1 0.06 0.34 -0.11 -0.04 10.20 10.45 3ivkA1 TRP 115 HE3 -0.23 0.04 -0.10 -0.04 7.59 7.25 3ivkA1 TRP 115 HZ2 0.06 -0.03 -0.07 -0.04 7.44 7.36 3ivkA1 TRP 115 HZ3 -0.03 -0.02 -0.13 -0.04 7.13 6.91 3ivkA1 TRP 115 HH2 0.08 -0.05 -0.11 -0.04 7.19 7.07 3ivkA1 GLY 116 H 0.19 0.46 0.31 -0.55 8.43 8.84 3ivkA1 GLY 116 HA2 0.13 0.33 0.75 -0.51 4.01 4.71 3ivkA1 GLY 116 HA3 0.13 -0.18 0.40 -0.51 4.01 3.86 3ivkA1 GLN 117 H 0.14 0.15 0.29 -0.55 8.47 8.51 3ivkA1 GLN 117 HA 0.20 0.12 0.57 -0.75 4.36 4.50 3ivkA1 GLN 117 HB2 0.11 0.02 0.14 -0.04 2.15 2.38 3ivkA1 GLN 117 HB3 0.10 0.02 0.20 -0.04 2.02 2.30 3ivkA1 GLN 117 HG2 0.09 0.23 -0.04 -0.04 2.40 2.64 3ivkA1 GLN 117 HG3 0.07 0.01 0.09 -0.04 2.39 2.52 3ivkA1 GLN 117 HE21 0.07 0.33 0.63 -0.04 6.97 7.96 3ivkA1 GLN 117 HE22 0.10 0.06 0.35 -0.04 7.69 8.16 3ivkA1 GLY 118 H 0.17 -0.17 -0.10 -0.55 8.43 7.79 3ivkA1 GLY 118 HA2 0.03 0.12 0.33 -0.51 4.01 3.99 3ivkA1 GLY 118 HA3 -0.21 0.18 0.49 -0.51 4.01 3.96 3ivkA1 THR 119 H 0.10 0.52 0.28 -0.55 8.28 8.62 3ivkA1 THR 119 HA 0.04 0.25 0.95 -0.75 4.39 4.88 3ivkA1 THR 119 HB 0.02 -0.00 -0.03 -0.04 4.32 4.27 3ivkA1 THR 119 HG23 0.06 -0.05 -0.22 -0.04 1.22 0.97 3ivkA1 LEU 120 H 0.03 0.19 0.12 -0.55 8.37 8.16 3ivkA1 LEU 120 HA 0.07 0.21 0.91 -0.75 4.35 4.79 3ivkA1 LEU 120 HB2 0.04 0.01 0.02 -0.04 1.64 1.67 3ivkA1 LEU 120 HB3 0.04 -0.01 0.05 -0.04 1.64 1.68 3ivkA1 LEU 120 HG 0.05 0.00 -0.09 -0.04 1.64 1.56 3ivkA1 LEU 120 HD13 0.07 -0.01 -0.10 -0.04 0.93 0.84 3ivkA1 LEU 120 HD23 0.09 0.03 -0.24 -0.04 0.89 0.73 3ivkA1 VAL 121 H 0.13 0.82 0.36 -0.55 8.24 9.00 3ivkA1 VAL 121 HA -0.02 0.08 1.02 -0.75 4.13 4.46 3ivkA1 VAL 121 HB 0.02 0.06 0.18 -0.04 2.12 2.33 3ivkA1 VAL 121 HG13 -0.15 -0.01 -0.23 -0.04 0.97 0.54 3ivkA1 VAL 121 HG23 -0.38 -0.02 -0.18 -0.04 0.95 0.33 3ivkA1 THR 122 H 0.05 0.70 0.24 -0.55 8.28 8.73 3ivkA1 THR 122 HA 0.09 0.10 0.92 -0.75 4.39 4.74 3ivkA1 THR 122 HB 0.13 0.05 0.12 -0.04 4.32 4.58 3ivkA1 THR 122 HG23 0.22 -0.03 -0.15 -0.04 1.22 1.22 3ivkA1 VAL 123 H 0.06 0.18 0.07 -0.55 8.24 8.00 3ivkA1 VAL 123 HA 0.04 0.35 0.78 -0.75 4.13 4.55 3ivkA1 VAL 123 HB 0.04 -0.02 -0.00 -0.04 2.12 2.10 3ivkA1 VAL 123 HG13 0.03 -0.04 -0.49 -0.04 0.97 0.43 3ivkA1 VAL 123 HG23 0.04 0.02 -0.40 -0.04 0.95 0.57 3ivkA1 SER 124 H 0.10 0.23 0.03 -0.55 8.46 8.27 3ivkA1 SER 124 HA -0.01 0.18 1.06 -0.75 4.49 4.95 3ivkA1 SER 124 HB2 -0.14 0.02 -0.08 -0.04 3.95 3.71 3ivkA1 SER 124 HB3 0.25 0.04 -0.01 -0.04 3.93 4.17 3ivkA1 SER 125 H 0.00 0.16 0.15 -0.55 8.46 8.22 3ivkA1 SER 125 HA 0.05 0.22 0.88 -0.75 4.49 4.89 3ivkA1 SER 125 HB2 0.02 0.01 0.22 -0.04 3.95 4.16 3ivkA1 SER 125 HB3 0.02 -0.00 0.09 -0.04 3.93 3.99 3ivkA1 ALA 126 H 0.16 -0.00 -0.13 -0.55 8.40 7.88 3ivkA1 ALA 126 HA 0.09 0.19 0.81 -0.75 4.34 4.68 3ivkA1 ALA 126 HB3 0.09 0.01 -0.03 -0.04 1.41 1.44 3ivkA1 SER 127 H 0.13 0.15 0.07 -0.55 8.46 8.26 3ivkA1 SER 127 HA -0.01 0.16 0.72 -0.75 4.49 4.60 3ivkA1 SER 127 HB2 0.03 0.03 -0.06 -0.04 3.95 3.90 3ivkA1 SER 127 HB3 -0.00 0.02 0.03 -0.04 3.93 3.93 3ivkA1 THR 128 H -0.11 0.08 0.09 -0.55 8.28 7.79 3ivkA1 THR 128 HA -0.19 0.25 0.35 -0.75 4.39 4.05 3ivkA1 THR 128 HB -0.05 -0.08 0.17 -0.04 4.32 4.31 3ivkA1 THR 128 HG23 0.03 0.06 -0.15 -0.04 1.22 1.12 3ivkA1 LYS 129 H 0.06 0.48 0.36 -0.55 8.42 8.77 3ivkA1 LYS 129 HA -0.00 0.08 0.90 -0.75 4.32 4.55 3ivkA1 LYS 129 HB2 0.04 -0.00 -0.16 -0.04 1.87 1.71 3ivkA1 LYS 129 HB3 0.08 -0.10 0.01 -0.04 1.79 1.74 3ivkA1 LYS 129 HG2 0.02 0.40 -0.05 -0.04 1.46 1.79 3ivkA1 LYS 129 HG3 0.00 -0.11 0.11 -0.04 1.46 1.42 3ivkA1 LYS 129 HD2 0.03 -0.07 -0.03 -0.04 1.69 1.58 3ivkA1 LYS 129 HD3 0.04 -0.07 -0.06 -0.04 1.68 1.55 3ivkA1 LYS 129 HE2 0.01 -0.04 0.01 -0.04 2.99 2.94 3ivkA1 LYS 129 HE3 0.03 -0.10 -0.01 -0.04 2.99 2.87 3ivkA1 GLY 130 H -0.05 0.09 0.14 -0.55 8.43 8.07 3ivkA1 GLY 130 HA2 -0.39 0.06 0.58 -0.51 4.01 3.75 3ivkA1 GLY 130 HA3 -0.12 0.01 0.31 -0.51 4.01 3.71 3ivkA1 PRO 131 HA 0.03 0.35 0.36 -0.51 4.44 4.68 3ivkA1 PRO 131 HB2 -0.12 0.10 -0.20 -0.04 2.28 2.02 3ivkA1 PRO 131 HB3 -0.20 -0.04 -0.17 -0.04 2.02 1.56 3ivkA1 PRO 131 HG2 -0.15 -0.02 -0.12 -0.04 2.03 1.69 3ivkA1 PRO 131 HG3 -0.24 0.03 -0.12 -0.04 2.03 1.65 3ivkA1 PRO 131 HD2 -0.17 0.02 0.09 -0.04 3.68 3.58 3ivkA1 PRO 131 HD3 -0.51 0.11 0.14 -0.04 3.65 3.35 3ivkA1 SER 132 H -0.03 0.56 0.26 -0.55 8.46 8.71 3ivkA1 SER 132 HA -0.22 0.09 0.76 -0.75 4.49 4.36 3ivkA1 SER 132 HB2 -0.08 0.05 0.12 -0.04 3.95 4.01 3ivkA1 SER 132 HB3 -0.80 -0.06 -0.02 -0.04 3.93 3.01 3ivkA1 VAL 133 H -0.49 0.17 0.06 -0.55 8.24 7.43 3ivkA1 VAL 133 HA -0.25 0.36 1.06 -0.75 4.13 4.55 3ivkA1 VAL 133 HB -0.17 -0.06 0.07 -0.04 2.12 1.91 3ivkA1 VAL 133 HG13 -0.11 -0.02 -0.24 -0.04 0.97 0.56 3ivkA1 VAL 133 HG23 -0.15 0.02 -0.35 -0.04 0.95 0.43 3ivkA1 PHE 134 H -0.08 0.67 0.26 -0.55 8.34 8.64 3ivkA1 PHE 134 HA 0.02 0.21 0.93 -0.75 4.62 5.03 3ivkA1 PHE 134 HB2 0.04 -0.07 0.09 -0.04 3.15 3.16 3ivkA1 PHE 134 HB3 0.03 0.09 0.09 -0.04 3.06 3.23 3ivkA1 PHE 134 HD2 0.03 0.03 -0.03 -0.04 7.28 7.26 3ivkA1 PHE 134 HE2 0.02 0.00 -0.05 -0.04 7.38 7.31 3ivkA1 PHE 134 HZ 0.02 0.02 -0.04 -0.04 7.32 7.28 3ivkA1 PRO 135 HA 0.14 0.07 0.64 -0.51 4.44 4.78 3ivkA1 PRO 135 HB2 0.11 -0.03 -0.00 -0.04 2.28 2.32 3ivkA1 PRO 135 HB3 0.11 0.05 -0.04 -0.04 2.02 2.10 3ivkA1 PRO 135 HG2 0.11 -0.01 0.16 -0.04 2.03 2.24 3ivkA1 PRO 135 HG3 0.10 0.11 0.11 -0.04 2.03 2.30 3ivkA1 PRO 135 HD2 0.24 0.08 0.28 -0.04 3.68 4.23 3ivkA1 PRO 135 HD3 0.15 0.20 0.24 -0.04 3.65 4.19 3ivkA1 LEU 136 H 0.17 1.12 0.55 -0.55 8.37 9.66 3ivkA1 LEU 136 HA 0.09 0.10 0.85 -0.75 4.35 4.63 3ivkA1 LEU 136 HB2 0.12 -0.05 0.15 -0.04 1.64 1.82 3ivkA1 LEU 136 HB3 0.08 -0.01 -0.00 -0.04 1.64 1.67 3ivkA1 LEU 136 HG 0.15 -0.08 -0.33 -0.04 1.64 1.34 3ivkA1 LEU 136 HD13 0.12 -0.01 -0.30 -0.04 0.93 0.70 3ivkA1 LEU 136 HD23 0.10 0.02 -0.16 -0.04 0.89 0.80 3ivkA1 ALA 137 H 0.07 0.21 -0.12 -0.55 8.40 8.00 3ivkA1 ALA 137 HA 0.07 0.05 0.20 -0.75 4.34 3.90 3ivkA1 ALA 137 HB3 0.05 -0.03 0.05 -0.04 1.41 1.44 3ivkA1 PRO 138 HA -0.00 0.21 0.62 -0.51 4.44 4.76 3ivkA1 PRO 138 HB2 -0.01 -0.01 0.11 -0.04 2.28 2.33 3ivkA1 PRO 138 HB3 -0.04 0.16 0.04 -0.04 2.02 2.13 3ivkA1 PRO 138 HG2 0.03 -0.04 0.09 -0.04 2.03 2.06 3ivkA1 PRO 138 HG3 0.02 0.07 -0.02 -0.04 2.03 2.06 3ivkA1 PRO 138 HD2 0.05 0.01 -0.25 -0.04 3.68 3.45 3ivkA1 PRO 138 HD3 0.04 0.12 0.05 -0.04 3.65 3.82 3ivkA1 SER 139 H 0.01 0.26 0.19 -0.55 8.46 8.38 3ivkA1 SER 139 HA 0.01 0.16 0.54 -0.75 4.49 4.45 3ivkA1 SER 139 HB2 0.01 0.01 0.13 -0.04 3.95 4.07 3ivkA1 SER 139 HB3 0.01 0.17 0.07 -0.04 3.93 4.14 3ivkA1 SER 140 H 0.01 0.18 0.13 -0.55 8.46 8.23 3ivkA1 SER 140 HA 0.00 0.19 0.60 -0.75 4.49 4.53 3ivkA1 SER 140 HB2 0.00 0.04 0.16 -0.04 3.95 4.11 3ivkA1 SER 140 HB3 0.01 0.03 0.11 -0.04 3.93 4.03 3ivkA1 LYS 141 H 0.00 -0.02 -0.50 -0.55 8.42 7.36 3ivkA1 LYS 141 HA 0.00 0.25 0.84 -0.75 4.32 4.66 3ivkA1 LYS 141 HB2 0.00 -0.00 0.04 -0.04 1.87 1.87 3ivkA1 LYS 141 HB3 0.00 0.04 0.16 -0.04 1.79 1.95 3ivkA1 LYS 141 HG2 0.00 0.10 -0.31 -0.04 1.46 1.21 3ivkA1 LYS 141 HG3 0.00 -0.07 -0.08 -0.04 1.46 1.27 3ivkA1 LYS 141 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 3ivkA1 LYS 141 HD3 0.00 0.03 0.02 -0.04 1.68 1.68 3ivkA1 LYS 141 HE2 0.00 0.04 -0.03 -0.04 2.99 2.96 3ivkA1 LYS 141 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 3ivkA1 SER 142 H 0.00 0.30 -0.43 -0.55 8.46 7.79 3ivkA1 SER 142 HA 0.00 0.16 0.66 -0.75 4.49 4.56 3ivkA1 SER 142 HB2 0.00 0.03 0.15 -0.04 3.95 4.09 3ivkA1 SER 142 HB3 0.01 -0.07 -0.08 -0.04 3.93 3.75 3ivkA1 THR 143 H -0.00 0.25 -0.15 -0.55 8.28 7.83 3ivkA1 THR 143 HA -0.01 0.16 1.15 -0.75 4.39 4.93 3ivkA1 THR 143 HB -0.01 0.08 -0.12 -0.04 4.32 4.23 3ivkA1 THR 143 HG23 -0.00 0.01 -0.10 -0.04 1.22 1.08 3ivkA1 SER 144 H -0.01 0.81 0.28 -0.55 8.46 9.00 3ivkA1 SER 144 HA -0.00 0.09 0.65 -0.75 4.49 4.48 3ivkA1 SER 144 HB2 -0.00 0.07 -0.11 -0.04 3.95 3.87 3ivkA1 SER 144 HB3 -0.01 -0.03 0.01 -0.04 3.93 3.87 3ivkA1 GLY 145 H -0.00 0.16 0.13 -0.55 8.43 8.17 3ivkA1 GLY 145 HA2 -0.00 0.06 0.36 -0.51 4.01 3.92 3ivkA1 GLY 145 HA3 -0.01 0.02 0.52 -0.51 4.01 4.04 3ivkA1 GLY 146 H -0.01 0.15 0.21 -0.55 8.43 8.23 3ivkA1 GLY 146 HA2 -0.00 0.17 0.75 -0.51 4.01 4.41 3ivkA1 GLY 146 HA3 -0.01 -0.01 0.42 -0.51 4.01 3.90 3ivkA1 THR 147 H -0.01 0.50 -0.37 -0.55 8.28 7.85 3ivkA1 THR 147 HA -0.03 0.22 1.02 -0.75 4.39 4.84 3ivkA1 THR 147 HB -0.02 0.16 0.13 -0.04 4.32 4.55 3ivkA1 THR 147 HG23 -0.04 -0.03 -0.24 -0.04 1.22 0.88 3ivkA1 ALA 148 H -0.06 0.67 0.34 -0.55 8.40 8.81 3ivkA1 ALA 148 HA -0.03 0.11 1.05 -0.75 4.34 4.72 3ivkA1 ALA 148 HB3 -0.04 0.02 -0.02 -0.04 1.41 1.33 3ivkA1 ALA 149 H -0.04 0.63 0.36 -0.55 8.40 8.80 3ivkA1 ALA 149 HA -0.12 0.22 1.02 -0.75 4.34 4.71 3ivkA1 ALA 149 HB3 -0.02 -0.03 0.08 -0.04 1.41 1.40 3ivkA1 LEU 150 H -0.17 0.61 0.47 -0.55 8.37 8.74 3ivkA1 LEU 150 HA -0.02 0.21 0.45 -0.75 4.35 4.24 3ivkA1 LEU 150 HB2 -0.02 -0.07 0.11 -0.04 1.64 1.62 3ivkA1 LEU 150 HB3 -0.08 0.11 -0.05 -0.04 1.64 1.58 3ivkA1 LEU 150 HG -0.36 0.04 -0.18 -0.04 1.64 1.09 3ivkA1 LEU 150 HD13 -0.42 -0.02 -0.42 -0.04 0.93 0.02 3ivkA1 LEU 150 HD23 -0.37 0.00 -0.20 -0.04 0.89 0.28 3ivkA1 GLY 151 H 0.12 0.37 0.27 -0.55 8.43 8.64 3ivkA1 GLY 151 HA2 0.57 -0.02 0.38 -0.51 4.01 4.44 3ivkA1 GLY 151 HA3 0.25 0.28 0.73 -0.51 4.01 4.76 3ivkA1 CYS 152 H 0.44 0.37 0.29 -0.55 8.50 9.05 3ivkA1 CYS 152 HA 0.18 0.08 1.18 -0.75 4.58 5.26 3ivkA1 CYS 152 HB2 0.03 0.14 -0.17 -0.04 2.97 2.93 3ivkA1 CYS 152 HB3 0.09 -0.09 -0.14 -0.04 2.97 2.80 3ivkA1 LEU 153 H 0.16 0.60 0.23 -0.55 8.37 8.81 3ivkA1 LEU 153 HA 0.14 0.05 0.73 -0.75 4.35 4.52 3ivkA1 LEU 153 HB2 0.15 0.00 -0.01 -0.04 1.64 1.74 3ivkA1 LEU 153 HB3 0.27 -0.04 0.12 -0.04 1.64 1.95 3ivkA1 LEU 153 HG 0.23 -0.05 -0.36 -0.04 1.64 1.42 3ivkA1 LEU 153 HD13 0.12 0.01 -0.13 -0.04 0.93 0.89 3ivkA1 LEU 153 HD23 0.14 -0.00 -0.09 -0.04 0.89 0.90 3ivkA1 VAL 154 H 0.11 0.72 0.44 -0.55 8.24 8.96 3ivkA1 VAL 154 HA -0.02 0.29 1.02 -0.75 4.13 4.67 3ivkA1 VAL 154 HB 0.07 0.02 0.21 -0.04 2.12 2.38 3ivkA1 VAL 154 HG13 -0.13 -0.00 -0.18 -0.04 0.97 0.61 3ivkA1 VAL 154 HG23 -0.03 -0.00 -0.13 -0.04 0.95 0.75 3ivkA1 LYS 155 H 0.04 0.43 0.13 -0.55 8.42 8.46 3ivkA1 LYS 155 HA 0.19 0.13 0.89 -0.75 4.32 4.78 3ivkA1 LYS 155 HB2 0.24 -0.04 -0.10 -0.04 1.87 1.93 3ivkA1 LYS 155 HB3 0.24 0.00 -0.01 -0.04 1.79 1.98 3ivkA1 LYS 155 HG2 0.12 -0.06 0.16 -0.04 1.46 1.63 3ivkA1 LYS 155 HG3 0.13 -0.02 0.01 -0.04 1.46 1.53 3ivkA1 LYS 155 HD2 0.14 -0.01 -0.04 -0.04 1.69 1.74 3ivkA1 LYS 155 HD3 0.17 0.02 -0.05 -0.04 1.68 1.78 3ivkA1 LYS 155 HE2 0.06 -0.01 0.01 -0.04 2.99 3.01 3ivkA1 LYS 155 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 3ivkA1 ASP 156 H 0.11 0.29 0.28 -0.55 8.40 8.53 3ivkA1 ASP 156 HA 0.03 -0.01 0.39 -0.75 4.63 4.29 3ivkA1 ASP 156 HB2 0.09 0.05 -0.18 -0.04 2.71 2.62 3ivkA1 ASP 156 HB3 0.06 0.03 0.08 -0.04 2.70 2.83 3ivkA1 TYR 157 H -0.08 0.15 0.11 -0.55 8.29 7.91 3ivkA1 TYR 157 HA 0.02 0.32 0.52 -0.75 4.56 4.67 3ivkA1 TYR 157 HB2 -0.18 0.14 -0.03 -0.04 3.06 2.94 3ivkA1 TYR 157 HB3 -0.04 0.01 -0.41 -0.04 2.98 2.50 3ivkA1 TYR 157 HD2 0.28 0.12 -0.47 -0.04 7.15 7.04 3ivkA1 TYR 157 HE2 0.14 -0.02 -0.30 -0.04 6.85 6.63 3ivkA1 PHE 158 H 0.34 0.59 0.16 -0.55 8.34 8.87 3ivkA1 PHE 158 HA 0.25 -0.09 0.42 -0.75 4.62 4.45 3ivkA1 PHE 158 HB2 -0.11 0.08 -0.08 -0.04 3.15 3.00 3ivkA1 PHE 158 HB3 0.01 0.09 -0.19 -0.04 3.06 2.92 3ivkA1 PHE 158 HD2 0.08 -0.10 -0.14 -0.04 7.28 7.09 3ivkA1 PHE 158 HE2 0.04 0.00 -0.13 -0.04 7.38 7.25 3ivkA1 PHE 158 HZ 0.01 -0.05 -0.09 -0.04 7.32 7.15 3ivkA1 PRO 159 HA 1.27 0.01 0.31 -0.51 4.44 5.52 3ivkA1 PRO 159 HB2 0.25 0.12 0.12 -0.04 2.28 2.73 3ivkA1 PRO 159 HB3 0.23 -0.02 0.08 -0.04 2.02 2.27 3ivkA1 PRO 159 HG2 0.02 0.13 -0.00 -0.04 2.03 2.13 3ivkA1 PRO 159 HG3 -0.10 0.00 0.05 -0.04 2.03 1.95 3ivkA1 PRO 159 HD2 -0.03 0.13 0.46 -0.04 3.68 4.20 3ivkA1 PRO 159 HD3 -0.57 0.06 -0.12 -0.04 3.65 2.97 3ivkA1 GLU 160 H 0.36 0.05 0.08 -0.55 8.60 8.54 3ivkA1 GLU 160 HA 0.29 0.10 0.52 -0.75 4.29 4.45 3ivkA1 GLU 160 HB2 0.02 0.01 0.03 -0.04 2.09 2.11 3ivkA1 GLU 160 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.01 3ivkA1 GLU 160 HG2 -0.32 0.02 -0.05 -0.04 2.34 1.94 3ivkA1 GLU 160 HG3 -0.68 -0.02 0.00 -0.04 2.34 1.61 3ivkA1 PRO 161 HA 0.07 0.00 0.35 -0.51 4.44 4.35 3ivkA1 PRO 161 HB2 -0.01 0.07 0.04 -0.04 2.28 2.34 3ivkA1 PRO 161 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 3ivkA1 PRO 161 HG2 -0.04 -0.00 -0.10 -0.04 2.03 1.84 3ivkA1 PRO 161 HG3 -0.02 0.04 0.00 -0.04 2.03 2.02 3ivkA1 PRO 161 HD2 -0.08 0.03 0.20 -0.04 3.68 3.78 3ivkA1 PRO 161 HD3 -0.02 0.14 0.25 -0.04 3.65 3.98 3ivkA1 VAL 162 H 0.01 0.22 0.14 -0.55 8.24 8.06 3ivkA1 VAL 162 HA -0.09 0.22 0.76 -0.75 4.13 4.26 3ivkA1 VAL 162 HB -0.18 -0.10 0.00 -0.04 2.12 1.80 3ivkA1 VAL 162 HG13 -0.16 0.10 -0.20 -0.04 0.97 0.67 3ivkA1 VAL 162 HG23 -0.45 -0.01 -0.16 -0.04 0.95 0.29 3ivkA1 THR 163 H -0.06 0.36 0.19 -0.55 8.28 8.22 3ivkA1 THR 163 HA -0.03 0.18 0.93 -0.75 4.39 4.72 3ivkA1 THR 163 HB -0.03 0.05 0.05 -0.04 4.32 4.35 3ivkA1 THR 163 HG23 -0.03 0.00 -0.11 -0.04 1.22 1.04 3ivkA1 VAL 164 H -0.03 0.25 0.20 -0.55 8.24 8.12 3ivkA1 VAL 164 HA -0.14 0.40 1.02 -0.75 4.13 4.66 3ivkA1 VAL 164 HB -0.01 -0.04 -0.01 -0.04 2.12 2.02 3ivkA1 VAL 164 HG13 -0.25 -0.02 -0.18 -0.04 0.97 0.48 3ivkA1 VAL 164 HG23 -0.08 -0.01 -0.29 -0.04 0.95 0.54 3ivkA1 SER 165 H -0.26 0.58 0.32 -0.55 8.46 8.55 3ivkA1 SER 165 HA 0.03 0.20 0.66 -0.75 4.49 4.62 3ivkA1 SER 165 HB2 0.02 -0.03 -0.07 -0.04 3.95 3.82 3ivkA1 SER 165 HB3 -0.02 0.10 -0.19 -0.04 3.93 3.77 3ivkA1 TRP 166 H 0.23 0.31 0.14 -0.55 7.97 8.11 3ivkA1 TRP 166 HA 0.03 0.29 1.16 -0.75 4.62 5.35 3ivkA1 TRP 166 HB2 0.03 0.22 0.13 -0.04 3.23 3.57 3ivkA1 TRP 166 HB3 0.07 -0.01 -0.01 -0.04 3.23 3.24 3ivkA1 TRP 166 HD1 -0.01 0.03 -0.22 -0.04 7.22 6.99 3ivkA1 TRP 166 HE1 0.00 -0.00 -0.28 -0.04 10.20 9.88 3ivkA1 TRP 166 HE3 0.10 -0.06 -0.26 -0.04 7.59 7.33 3ivkA1 TRP 166 HZ2 0.03 0.14 -0.12 -0.04 7.44 7.45 3ivkA1 TRP 166 HZ3 0.06 -0.01 -0.27 -0.04 7.13 6.87 3ivkA1 TRP 166 HH2 0.03 -0.16 -0.10 -0.04 7.19 6.92 3ivkA1 ASN 167 H 0.14 0.76 0.34 -0.55 8.53 9.22 3ivkA1 ASN 167 HA 0.07 0.09 0.39 -0.75 4.76 4.56 3ivkA1 ASN 167 HB2 0.13 0.00 0.15 -0.04 2.88 3.12 3ivkA1 ASN 167 HB3 0.06 0.06 0.20 -0.04 2.79 3.07 3ivkA1 ASN 167 HD21 0.16 0.18 0.06 -0.04 7.03 7.39 3ivkA1 ASN 167 HD22 0.12 -0.04 -0.04 -0.04 7.74 7.75 3ivkA1 SER 168 H 0.00 0.14 -0.13 -0.55 8.46 7.92 3ivkA1 SER 168 HA -0.01 0.03 0.24 -0.75 4.49 4.00 3ivkA1 SER 168 HB2 0.02 0.19 0.03 -0.04 3.95 4.14 3ivkA1 SER 168 HB3 0.00 0.02 0.06 -0.04 3.93 3.98 3ivkA1 GLY 169 H 0.07 0.28 -1.16 -0.55 8.43 7.08 3ivkA1 GLY 169 HA2 0.07 -0.05 0.23 -0.51 4.01 3.75 3ivkA1 GLY 169 HA3 0.03 0.20 0.84 -0.51 4.01 4.58 3ivkA1 ALA 170 H 0.06 0.46 0.19 -0.55 8.40 8.57 3ivkA1 ALA 170 HA 0.04 0.11 0.66 -0.75 4.34 4.39 3ivkA1 ALA 170 HB3 0.04 -0.00 0.14 -0.04 1.41 1.54 3ivkA1 LEU 171 H 0.12 0.31 -0.03 -0.55 8.37 8.22 3ivkA1 LEU 171 HA 0.06 0.11 0.92 -0.75 4.35 4.68 3ivkA1 LEU 171 HB2 0.14 0.01 -0.05 -0.04 1.64 1.71 3ivkA1 LEU 171 HB3 0.23 -0.03 0.06 -0.04 1.64 1.87 3ivkA1 LEU 171 HG -0.04 0.01 -0.27 -0.04 1.64 1.30 3ivkA1 LEU 171 HD13 0.01 -0.02 0.03 -0.04 0.93 0.91 3ivkA1 LEU 171 HD23 0.13 -0.00 -0.11 -0.04 0.89 0.87 3ivkA1 THR 172 H 0.02 0.00 0.16 -0.55 8.28 7.91 3ivkA1 THR 172 HA 0.04 0.21 0.91 -0.75 4.39 4.80 3ivkA1 THR 172 HB 0.01 -0.01 0.07 -0.04 4.32 4.35 3ivkA1 THR 172 HG23 0.05 0.01 -0.25 -0.04 1.22 1.00 3ivkA1 SER 173 H -0.03 -0.04 0.18 -0.55 8.46 8.02 3ivkA1 SER 173 HA -0.06 0.06 0.62 -0.75 4.49 4.36 3ivkA1 SER 173 HB2 -0.04 -0.02 0.21 -0.04 3.95 4.06 3ivkA1 SER 173 HB3 -0.06 0.06 0.01 -0.04 3.93 3.90 3ivkA1 GLY 174 H -0.13 0.17 0.24 -0.55 8.43 8.17 3ivkA1 GLY 174 HA2 -0.27 0.01 0.31 -0.51 4.01 3.56 3ivkA1 GLY 174 HA3 -0.20 0.07 0.39 -0.51 4.01 3.76 3ivkA1 VAL 175 H -0.21 0.26 -0.34 -0.55 8.24 7.40 3ivkA1 VAL 175 HA -0.32 0.25 0.87 -0.75 4.13 4.18 3ivkA1 VAL 175 HB -0.05 0.02 0.10 -0.04 2.12 2.15 3ivkA1 VAL 175 HG13 0.13 -0.02 -0.22 -0.04 0.97 0.81 3ivkA1 VAL 175 HG23 -0.14 0.00 -0.31 -0.04 0.95 0.45 3ivkA1 HIS 176 H -0.15 0.77 0.32 -0.55 8.41 8.80 3ivkA1 HIS 176 HA -0.15 0.17 0.92 -0.75 4.63 4.81 3ivkA1 HIS 176 HB2 -0.26 -0.05 0.10 -0.04 3.26 3.01 3ivkA1 HIS 176 HB3 -0.52 0.01 -0.03 -0.04 3.20 2.61 3ivkA1 HIS 176 HD2 -0.06 -0.02 -0.11 -0.04 6.97 6.74 3ivkA1 HIS 176 HE1 -0.06 -0.03 -0.08 -0.04 7.75 7.54 3ivkA1 THR 177 H -0.03 0.23 0.08 -0.55 8.28 8.01 3ivkA1 THR 177 HA 0.09 0.14 1.13 -0.75 4.39 5.00 3ivkA1 THR 177 HB 0.04 -0.01 0.14 -0.04 4.32 4.45 3ivkA1 THR 177 HG23 0.09 0.02 -0.17 -0.04 1.22 1.11 3ivkA1 PHE 178 H 0.31 0.46 0.23 -0.55 8.34 8.78 3ivkA1 PHE 178 HA 0.05 0.08 0.40 -0.75 4.62 4.40 3ivkA1 PHE 178 HB2 0.07 -0.11 0.16 -0.04 3.15 3.23 3ivkA1 PHE 178 HB3 0.05 0.10 0.09 -0.04 3.06 3.25 3ivkA1 PHE 178 HD2 0.05 0.19 0.07 -0.04 7.28 7.55 3ivkA1 PHE 178 HE2 0.03 -0.02 -0.07 -0.04 7.38 7.28 3ivkA1 PHE 178 HZ 0.02 -0.02 -0.07 -0.04 7.32 7.22 3ivkA1 PRO 179 HA 0.07 -0.03 0.54 -0.51 4.44 4.52 3ivkA1 PRO 179 HB2 0.09 0.06 0.05 -0.04 2.28 2.44 3ivkA1 PRO 179 HB3 0.05 0.00 0.12 -0.04 2.02 2.16 3ivkA1 PRO 179 HG2 0.09 0.02 0.10 -0.04 2.03 2.20 3ivkA1 PRO 179 HG3 0.06 0.03 0.13 -0.04 2.03 2.20 3ivkA1 PRO 179 HD2 0.24 0.05 0.23 -0.04 3.68 4.17 3ivkA1 PRO 179 HD3 0.07 0.19 0.22 -0.04 3.65 4.09 3ivkA1 ALA 180 H 0.04 0.01 0.18 -0.55 8.40 8.08 3ivkA1 ALA 180 HA 0.12 0.20 0.49 -0.75 4.34 4.39 3ivkA1 ALA 180 HB3 -0.08 -0.04 0.05 -0.04 1.41 1.30 3ivkA1 VAL 181 H 0.12 0.44 0.36 -0.55 8.24 8.61 3ivkA1 VAL 181 HA 0.09 0.15 0.88 -0.75 4.13 4.49 3ivkA1 VAL 181 HB 0.07 -0.01 0.08 -0.04 2.12 2.22 3ivkA1 VAL 181 HG13 0.04 -0.02 -0.27 -0.04 0.97 0.68 3ivkA1 VAL 181 HG23 0.05 0.05 -0.18 -0.04 0.95 0.83 3ivkA1 LEU 182 H 0.14 0.18 0.05 -0.55 8.37 8.20 3ivkA1 LEU 182 HA -0.02 0.04 0.48 -0.75 4.35 4.09 3ivkA1 LEU 182 HB2 0.21 -0.05 0.05 -0.04 1.64 1.81 3ivkA1 LEU 182 HB3 0.03 -0.01 0.15 -0.04 1.64 1.76 3ivkA1 LEU 182 HG -0.17 0.22 -0.19 -0.04 1.64 1.46 3ivkA1 LEU 182 HD13 -0.71 -0.00 -0.14 -0.04 0.93 0.04 3ivkA1 LEU 182 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.72 3ivkA1 GLN 183 H -0.10 0.52 0.33 -0.55 8.47 8.67 3ivkA1 GLN 183 HA -0.03 0.09 0.50 -0.75 4.36 4.17 3ivkA1 GLN 183 HB2 -0.08 0.23 0.14 -0.04 2.15 2.40 3ivkA1 GLN 183 HB3 -0.04 -0.28 0.17 -0.04 2.02 1.84 3ivkA1 GLN 183 HG2 0.00 -0.03 0.01 -0.04 2.40 2.35 3ivkA1 GLN 183 HG3 0.01 0.14 -0.04 -0.04 2.39 2.46 3ivkA1 GLN 183 HE21 0.03 -0.02 0.02 -0.04 6.97 6.95 3ivkA1 GLN 183 HE22 -0.02 -0.10 0.01 -0.04 7.69 7.54 3ivkA1 SER 184 H -0.03 0.13 0.17 -0.55 8.46 8.18 3ivkA1 SER 184 HA -0.05 0.21 0.60 -0.75 4.49 4.49 3ivkA1 SER 184 HB2 -0.03 0.04 0.09 -0.04 3.95 4.01 3ivkA1 SER 184 HB3 -0.02 0.03 0.10 -0.04 3.93 4.00 3ivkA1 SER 185 H -0.05 0.02 -0.04 -0.55 8.46 7.85 3ivkA1 SER 185 HA -0.04 0.11 0.49 -0.75 4.49 4.30 3ivkA1 SER 185 HB2 -0.02 0.07 0.09 -0.04 3.95 4.04 3ivkA1 SER 185 HB3 -0.03 -0.01 0.12 -0.04 3.93 3.97 3ivkA1 GLY 186 H -0.13 0.19 -0.82 -0.55 8.43 7.12 3ivkA1 GLY 186 HA2 -0.21 0.06 0.21 -0.51 4.01 3.56 3ivkA1 GLY 186 HA3 -0.16 0.15 0.72 -0.51 4.01 4.21 3ivkA1 LEU 187 H -0.15 -0.04 -0.34 -0.55 8.37 7.28 3ivkA1 LEU 187 HA -0.38 0.20 0.62 -0.75 4.35 4.03 3ivkA1 LEU 187 HB2 -0.07 -0.08 0.00 -0.04 1.64 1.45 3ivkA1 LEU 187 HB3 -0.07 0.04 0.03 -0.04 1.64 1.60 3ivkA1 LEU 187 HG -0.03 -0.04 -0.13 -0.04 1.64 1.40 3ivkA1 LEU 187 HD13 0.04 0.01 -0.20 -0.04 0.93 0.74 3ivkA1 LEU 187 HD23 -0.01 -0.02 -0.33 -0.04 0.89 0.49 3ivkA1 TYR 188 H -0.35 0.86 0.35 -0.55 8.29 8.61 3ivkA1 TYR 188 HA -0.20 0.18 0.76 -0.75 4.56 4.55 3ivkA1 TYR 188 HB2 -1.37 0.11 -0.02 -0.04 3.06 1.73 3ivkA1 TYR 188 HB3 -0.49 -0.09 0.05 -0.04 2.98 2.41 3ivkA1 TYR 188 HD2 -0.14 0.04 -0.32 -0.04 7.15 6.68 3ivkA1 TYR 188 HE2 -0.00 -0.06 -0.05 -0.04 6.85 6.69 3ivkA1 SER 189 H 0.15 0.17 0.28 -0.55 8.46 8.50 3ivkA1 SER 189 HA 0.27 0.31 0.63 -0.75 4.49 4.94 3ivkA1 SER 189 HB2 0.08 0.02 -0.07 -0.04 3.95 3.94 3ivkA1 SER 189 HB3 0.09 0.02 0.01 -0.04 3.93 4.01 3ivkA1 LEU 190 H 0.22 0.68 0.32 -0.55 8.37 9.04 3ivkA1 LEU 190 HA 0.14 0.08 0.34 -0.75 4.35 4.16 3ivkA1 LEU 190 HB2 0.19 0.21 -0.02 -0.04 1.64 1.98 3ivkA1 LEU 190 HB3 0.19 -0.01 -0.07 -0.04 1.64 1.70 3ivkA1 LEU 190 HG 0.22 -0.06 -0.16 -0.04 1.64 1.60 3ivkA1 LEU 190 HD13 0.12 -0.01 -0.62 -0.04 0.93 0.38 3ivkA1 LEU 190 HD23 0.12 0.05 -0.10 -0.04 0.89 0.91 3ivkA1 SER 191 H 0.22 0.27 0.19 -0.55 8.46 8.59 3ivkA1 SER 191 HA 0.16 0.20 0.95 -0.75 4.49 5.05 3ivkA1 SER 191 HB2 0.20 0.09 -0.17 -0.04 3.95 4.02 3ivkA1 SER 191 HB3 0.14 -0.07 -0.01 -0.04 3.93 3.94 3ivkA1 SER 192 H 0.24 0.40 0.29 -0.55 8.46 8.84 3ivkA1 SER 192 HA 0.27 0.23 1.20 -0.75 4.49 5.45 3ivkA1 SER 192 HB2 0.20 -0.01 0.01 -0.04 3.95 4.11 3ivkA1 SER 192 HB3 0.31 -0.06 0.11 -0.04 3.93 4.25 3ivkA1 VAL 193 H 0.18 0.88 0.43 -0.55 8.24 9.18 3ivkA1 VAL 193 HA 0.09 0.22 1.20 -0.75 4.13 4.88 3ivkA1 VAL 193 HB 0.05 0.05 0.14 -0.04 2.12 2.32 3ivkA1 VAL 193 HG13 0.25 -0.02 -0.32 -0.04 0.97 0.84 3ivkA1 VAL 193 HG23 0.21 0.01 -0.05 -0.04 0.95 1.08 3ivkA1 VAL 194 H -0.27 0.69 0.47 -0.55 8.24 8.58 3ivkA1 VAL 194 HA -0.35 0.40 0.82 -0.75 4.13 4.24 3ivkA1 VAL 194 HB -0.98 -0.03 -0.30 -0.04 2.12 0.78 3ivkA1 VAL 194 HG13 -0.98 -0.01 -0.25 -0.04 0.97 -0.31 3ivkA1 VAL 194 HG23 -0.43 0.02 -0.21 -0.04 0.95 0.28 3ivkA1 THR 195 H -0.26 0.33 0.21 -0.55 8.28 8.01 3ivkA1 THR 195 HA -0.18 0.28 1.04 -0.75 4.39 4.78 3ivkA1 THR 195 HB -0.09 -0.04 -0.07 -0.04 4.32 4.08 3ivkA1 THR 195 HG23 -0.06 -0.01 -0.18 -0.04 1.22 0.93 3ivkA1 VAL 196 H -0.14 0.52 0.29 -0.55 8.24 8.36 3ivkA1 VAL 196 HA -0.09 0.13 0.75 -0.75 4.13 4.16 3ivkA1 VAL 196 HB -0.06 -0.00 0.04 -0.04 2.12 2.05 3ivkA1 VAL 196 HG13 -0.37 -0.02 -0.43 -0.04 0.97 0.11 3ivkA1 VAL 196 HG23 -0.28 0.04 -0.24 -0.04 0.95 0.42 3ivkA1 PRO 197 HA -0.02 0.29 0.66 -0.51 4.44 4.86 3ivkA1 PRO 197 HB2 0.01 -0.15 0.10 -0.04 2.28 2.19 3ivkA1 PRO 197 HB3 -0.00 0.07 0.17 -0.04 2.02 2.22 3ivkA1 PRO 197 HG2 0.04 -0.02 0.15 -0.04 2.03 2.15 3ivkA1 PRO 197 HG3 0.01 0.08 0.12 -0.04 2.03 2.20 3ivkA1 PRO 197 HD2 -0.00 0.15 0.23 -0.04 3.68 4.02 3ivkA1 PRO 197 HD3 -0.02 0.15 0.18 -0.04 3.65 3.92 3ivkA1 SER 198 H -0.01 0.84 0.31 -0.55 8.46 9.05 3ivkA1 SER 198 HA -0.00 0.10 0.30 -0.75 4.49 4.13 3ivkA1 SER 198 HB2 -0.00 -0.07 0.04 -0.04 3.95 3.89 3ivkA1 SER 198 HB3 0.00 0.02 -0.07 -0.04 3.93 3.84 3ivkA1 SER 199 H 0.01 0.08 -0.21 -0.55 8.46 7.79 3ivkA1 SER 199 HA 0.01 0.08 0.36 -0.75 4.49 4.19 3ivkA1 SER 199 HB2 0.01 0.03 -0.02 -0.04 3.95 3.93 3ivkA1 SER 199 HB3 0.01 0.01 0.09 -0.04 3.93 4.00 3ivkA1 SER 200 H 0.03 0.29 -0.25 -0.55 8.46 7.99 3ivkA1 SER 200 HA 0.04 -0.01 0.34 -0.75 4.49 4.11 3ivkA1 SER 200 HB2 0.07 -0.05 0.09 -0.04 3.95 4.03 3ivkA1 SER 200 HB3 0.06 -0.06 0.11 -0.04 3.93 3.99 3ivkA1 LEU 201 H 0.06 0.41 -0.48 -0.55 8.37 7.81 3ivkA1 LEU 201 HA 0.17 0.05 0.23 -0.75 4.35 4.05 3ivkA1 LEU 201 HB2 0.04 0.17 0.12 -0.04 1.64 1.93 3ivkA1 LEU 201 HB3 0.06 -0.03 -0.03 -0.04 1.64 1.60 3ivkA1 LEU 201 HG 0.02 0.01 0.01 -0.04 1.64 1.63 3ivkA1 LEU 201 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 3ivkA1 LEU 201 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.83 3ivkA1 GLY 202 H 0.04 0.22 -0.28 -0.55 8.43 7.86 3ivkA1 GLY 202 HA2 0.03 0.10 0.47 -0.51 4.01 4.09 3ivkA1 GLY 202 HA3 0.02 -0.04 0.27 -0.51 4.01 3.75 3ivkA1 THR 203 H 0.02 0.15 -0.09 -0.55 8.28 7.80 3ivkA1 THR 203 HA -0.00 0.15 0.79 -0.75 4.39 4.57 3ivkA1 THR 203 HB 0.00 -0.04 0.02 -0.04 4.32 4.26 3ivkA1 THR 203 HG23 0.01 0.00 0.09 -0.04 1.22 1.27 3ivkA1 GLN 204 H -0.01 0.74 0.15 -0.55 8.47 8.81 3ivkA1 GLN 204 HA -0.13 0.04 0.55 -0.75 4.36 4.07 3ivkA1 GLN 204 HB2 -0.07 -0.10 0.04 -0.04 2.15 1.98 3ivkA1 GLN 204 HB3 -0.06 0.06 -0.01 -0.04 2.02 1.97 3ivkA1 GLN 204 HG2 -0.28 -0.08 -0.09 -0.04 2.40 1.91 3ivkA1 GLN 204 HG3 -1.14 0.15 -0.41 -0.04 2.39 0.95 3ivkA1 GLN 204 HE21 -0.14 -0.08 0.08 -0.04 6.97 6.79 3ivkA1 GLN 204 HE22 -0.41 0.70 0.19 -0.04 7.69 8.14 3ivkA1 THR 205 H -0.24 0.06 0.16 -0.55 8.28 7.72 3ivkA1 THR 205 HA -0.14 0.26 0.77 -0.75 4.39 4.53 3ivkA1 THR 205 HB -0.10 -0.07 0.06 -0.04 4.32 4.16 3ivkA1 THR 205 HG23 -0.00 -0.01 -0.14 -0.04 1.22 1.03 3ivkA1 TYR 206 H 0.09 0.34 0.14 -0.55 8.29 8.31 3ivkA1 TYR 206 HA 0.17 0.06 0.84 -0.75 4.56 4.88 3ivkA1 TYR 206 HB2 0.13 0.13 0.04 -0.04 3.06 3.32 3ivkA1 TYR 206 HB3 0.25 -0.07 -0.10 -0.04 2.98 3.02 3ivkA1 TYR 206 HD2 0.05 0.00 -0.12 -0.04 7.15 7.04 3ivkA1 TYR 206 HE2 -0.02 -0.01 -0.20 -0.04 6.85 6.58 3ivkA1 ILE 207 H 0.34 0.16 0.14 -0.55 8.25 8.34 3ivkA1 ILE 207 HA 0.10 0.25 1.03 -0.75 4.18 4.81 3ivkA1 ILE 207 HB 0.04 -0.15 0.05 -0.04 1.89 1.79 3ivkA1 ILE 207 HG12 0.04 0.08 -0.17 -0.04 1.49 1.41 3ivkA1 ILE 207 HG13 0.08 -0.14 -0.70 -0.04 1.21 0.40 3ivkA1 ILE 207 HG23 -0.03 0.03 -0.41 -0.04 0.93 0.47 3ivkA1 ILE 207 HD13 0.01 0.01 -0.12 -0.04 0.88 0.74 3ivkA1 CYS 208 H -0.24 0.52 0.21 -0.55 8.50 8.45 3ivkA1 CYS 208 HA -0.93 0.25 1.18 -0.75 4.58 4.32 3ivkA1 CYS 208 HB2 -1.29 0.08 0.01 -0.04 2.97 1.72 3ivkA1 CYS 208 HB3 -2.73 -0.06 -0.01 -0.04 2.97 0.13 3ivkA1 ASN 209 H -0.33 0.32 0.22 -0.55 8.53 8.19 3ivkA1 ASN 209 HA -0.15 0.17 0.71 -0.75 4.76 4.74 3ivkA1 ASN 209 HB2 -0.12 -0.04 -0.01 -0.04 2.88 2.68 3ivkA1 ASN 209 HB3 -0.09 0.07 -0.02 -0.04 2.79 2.71 3ivkA1 ASN 209 HD21 -0.04 -0.14 -0.06 -0.04 7.03 6.75 3ivkA1 ASN 209 HD22 -0.08 0.13 -0.15 -0.04 7.74 7.60 3ivkA1 VAL 210 H -0.13 0.84 0.36 -0.55 8.24 8.77 3ivkA1 VAL 210 HA -0.14 0.29 1.16 -0.75 4.13 4.69 3ivkA1 VAL 210 HB -0.13 -0.09 0.12 -0.04 2.12 1.98 3ivkA1 VAL 210 HG13 -0.13 0.01 -0.19 -0.04 0.97 0.62 3ivkA1 VAL 210 HG23 -0.19 0.03 -0.26 -0.04 0.95 0.49 3ivkA1 ASN 211 H -0.08 0.53 0.24 -0.55 8.53 8.68 3ivkA1 ASN 211 HA -0.03 0.23 0.96 -0.75 4.76 5.16 3ivkA1 ASN 211 HB2 -0.05 -0.04 0.09 -0.04 2.88 2.84 3ivkA1 ASN 211 HB3 -0.04 -0.04 -0.02 -0.04 2.79 2.65 3ivkA1 ASN 211 HD21 -0.04 0.01 -0.13 -0.04 7.03 6.83 3ivkA1 ASN 211 HD22 -0.04 -0.01 -0.14 -0.04 7.74 7.50 3ivkA1 HIS 212 H 0.03 0.53 0.07 -0.55 8.41 8.50 3ivkA1 HIS 212 HA -0.06 0.16 0.60 -0.75 4.63 4.57 3ivkA1 HIS 212 HB2 -0.14 0.07 -0.15 -0.04 3.26 3.01 3ivkA1 HIS 212 HB3 -0.06 -0.05 0.10 -0.04 3.20 3.15 3ivkA1 HIS 212 HD2 -0.24 -0.05 -0.07 -0.04 6.97 6.56 3ivkA1 HIS 212 HE1 0.07 0.04 -0.34 -0.04 7.75 7.48 3ivkA1 LYS 213 H -0.13 0.18 0.04 -0.55 8.42 7.94 3ivkA1 LYS 213 HA -0.02 0.05 0.42 -0.75 4.32 4.02 3ivkA1 LYS 213 HB2 -0.09 0.08 0.13 -0.04 1.87 1.96 3ivkA1 LYS 213 HB3 -0.04 0.01 0.02 -0.04 1.79 1.74 3ivkA1 LYS 213 HG2 -0.03 -0.02 0.02 -0.04 1.46 1.38 3ivkA1 LYS 213 HG3 -0.06 -0.01 0.02 -0.04 1.46 1.38 3ivkA1 LYS 213 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 3ivkA1 LYS 213 HD3 -0.03 0.02 -0.00 -0.04 1.68 1.63 3ivkA1 LYS 213 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 3ivkA1 LYS 213 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 3ivkA1 PRO 214 HA -0.03 0.02 0.29 -0.51 4.44 4.21 3ivkA1 PRO 214 HB2 0.04 0.09 -0.17 -0.04 2.28 2.20 3ivkA1 PRO 214 HB3 -0.03 0.00 0.05 -0.04 2.02 2.00 3ivkA1 PRO 214 HG2 -0.39 0.25 -0.25 -0.04 2.03 1.60 3ivkA1 PRO 214 HG3 -0.12 0.04 -0.03 -0.04 2.03 1.87 3ivkA1 PRO 214 HD2 -0.52 0.02 -0.07 -0.04 3.68 3.07 3ivkA1 PRO 214 HD3 -0.17 0.05 0.11 -0.04 3.65 3.60 3ivkA1 SER 215 H 0.28 0.19 -0.85 -0.55 8.46 7.53 3ivkA1 SER 215 HA 0.07 0.20 0.87 -0.75 4.49 4.88 3ivkA1 SER 215 HB2 0.03 -0.04 0.03 -0.04 3.95 3.94 3ivkA1 SER 215 HB3 0.14 0.05 -0.33 -0.04 3.93 3.74 3ivkA1 ASN 216 H 0.05 1.15 0.24 -0.55 8.53 9.42 3ivkA1 ASN 216 HA 0.02 -0.05 0.38 -0.75 4.76 4.35 3ivkA1 ASN 216 HB2 0.01 -0.01 -0.06 -0.04 2.88 2.78 3ivkA1 ASN 216 HB3 0.01 0.08 -0.02 -0.04 2.79 2.83 3ivkA1 ASN 216 HD21 -0.00 -0.05 0.03 -0.04 7.03 6.97 3ivkA1 ASN 216 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 3ivkA1 THR 217 H 0.09 0.15 -0.59 -0.55 8.28 7.38 3ivkA1 THR 217 HA -0.00 0.12 0.73 -0.75 4.39 4.48 3ivkA1 THR 217 HB -0.01 -0.05 0.03 -0.04 4.32 4.26 3ivkA1 THR 217 HG23 -0.05 -0.00 -0.07 -0.04 1.22 1.06 3ivkA1 LYS 218 H -0.03 0.19 0.07 -0.55 8.42 8.11 3ivkA1 LYS 218 HA -0.04 0.26 0.82 -0.75 4.32 4.60 3ivkA1 LYS 218 HB2 -0.02 0.03 -0.19 -0.04 1.87 1.65 3ivkA1 LYS 218 HB3 -0.02 -0.01 0.05 -0.04 1.79 1.77 3ivkA1 LYS 218 HG2 -0.03 -0.04 -0.09 -0.04 1.46 1.26 3ivkA1 LYS 218 HG3 -0.04 -0.04 -0.23 -0.04 1.46 1.12 3ivkA1 LYS 218 HD2 -0.05 0.29 -0.03 -0.04 1.69 1.86 3ivkA1 LYS 218 HD3 -0.04 -0.08 -0.13 -0.04 1.68 1.40 3ivkA1 LYS 218 HE2 -0.06 0.04 -0.31 -0.04 2.99 2.62 3ivkA1 LYS 218 HE3 -0.07 -0.10 -0.23 -0.04 2.99 2.54 3ivkA1 VAL 219 H -0.07 0.56 0.26 -0.55 8.24 8.45 3ivkA1 VAL 219 HA -0.06 0.21 1.02 -0.75 4.13 4.55 3ivkA1 VAL 219 HB -0.10 -0.00 0.00 -0.04 2.12 1.98 3ivkA1 VAL 219 HG13 -0.08 -0.01 -0.02 -0.04 0.97 0.82 3ivkA1 VAL 219 HG23 -0.08 0.04 -0.13 -0.04 0.95 0.74 3ivkA1 ASP 220 H -0.06 0.21 0.04 -0.55 8.40 8.04 3ivkA1 ASP 220 HA -0.11 0.31 0.79 -0.75 4.63 4.86 3ivkA1 ASP 220 HB2 -0.04 0.01 0.09 -0.04 2.71 2.72 3ivkA1 ASP 220 HB3 -0.06 -0.03 -0.09 -0.04 2.70 2.47 3ivkA1 LYS 221 H -0.11 0.29 0.07 -0.55 8.42 8.12 3ivkA1 LYS 221 HA -0.02 0.12 0.72 -0.75 4.32 4.39 3ivkA1 LYS 221 HB2 -0.06 0.08 0.02 -0.04 1.87 1.87 3ivkA1 LYS 221 HB3 -0.06 -0.04 -0.01 -0.04 1.79 1.63 3ivkA1 LYS 221 HG2 0.03 0.00 -0.19 -0.04 1.46 1.27 3ivkA1 LYS 221 HG3 0.04 -0.04 -0.44 -0.04 1.46 0.98 3ivkA1 LYS 221 HD2 0.02 -0.11 0.14 -0.04 1.69 1.70 3ivkA1 LYS 221 HD3 0.01 0.05 0.07 -0.04 1.68 1.77 3ivkA1 LYS 221 HE2 0.09 -0.03 0.06 -0.04 2.99 3.06 3ivkA1 LYS 221 HE3 0.06 0.19 -0.01 -0.04 2.99 3.19 3ivkA1 LYS 222 H 0.02 0.19 0.15 -0.55 8.42 8.23 3ivkA1 LYS 222 HA 0.08 0.11 1.03 -0.75 4.32 4.79 3ivkA1 LYS 222 HB2 0.03 -0.04 0.05 -0.04 1.87 1.87 3ivkA1 LYS 222 HB3 0.04 -0.03 0.18 -0.04 1.79 1.94 3ivkA1 LYS 222 HG2 0.09 0.19 -0.34 -0.04 1.46 1.36 3ivkA1 LYS 222 HG3 0.07 -0.04 -0.04 -0.04 1.46 1.42 3ivkA1 LYS 222 HD2 0.03 -0.05 -0.02 -0.04 1.69 1.60 3ivkA1 LYS 222 HD3 0.04 -0.02 -0.05 -0.04 1.68 1.61 3ivkA1 LYS 222 HE2 0.06 0.10 -0.04 -0.04 2.99 3.07 3ivkA1 LYS 222 HE3 0.03 -0.09 -0.02 -0.04 2.99 2.87 3ivkA1 VAL 223 H 0.21 0.19 0.15 -0.55 8.24 8.24 3ivkA1 VAL 223 HA 0.14 0.01 0.51 -0.75 4.13 4.03 3ivkA1 VAL 223 HB 0.30 0.03 -0.05 -0.04 2.12 2.36 3ivkA1 VAL 223 HG13 0.16 -0.05 -0.12 -0.04 0.97 0.91 3ivkA1 VAL 223 HG23 0.36 -0.03 -0.15 -0.04 0.95 1.09 3ivkA1 GLU 224 H 0.10 0.16 0.14 -0.55 8.60 8.45 3ivkA1 GLU 224 HA 0.11 0.16 0.65 -0.75 4.29 4.46 3ivkA1 GLU 224 HB2 0.08 0.05 -0.52 -0.04 2.09 1.67 3ivkA1 GLU 224 HB3 0.06 -0.04 -0.10 -0.04 1.99 1.87 3ivkA1 GLU 224 HG2 0.05 0.08 -0.04 -0.04 2.34 2.39 3ivkA1 GLU 224 HG3 0.08 0.07 0.11 -0.04 2.34 2.55 3ivkA1 PRO 225 HA 0.04 -0.04 0.29 -0.51 4.44 4.22 3ivkA1 PRO 225 HB2 0.03 -0.01 0.03 -0.04 2.28 2.29 3ivkA1 PRO 225 HB3 0.03 0.08 0.06 -0.04 2.02 2.14 3ivkA1 PRO 225 HG2 0.05 0.07 0.04 -0.04 2.03 2.15 3ivkA1 PRO 225 HG3 0.05 0.07 0.09 -0.04 2.03 2.20 3ivkA1 PRO 225 HD2 0.06 0.13 0.17 -0.04 3.68 4.00 3ivkA1 PRO 225 HD3 0.09 0.17 0.22 -0.04 3.65 4.09 3ivkA1 LYS 226 H 0.03 0.06 0.03 -0.55 8.42 7.99 3ivkA1 LYS 226 HA 0.03 0.20 0.41 -0.75 4.32 4.21 3ivkA1 LYS 226 HB2 0.02 0.01 0.08 -0.04 1.87 1.93 3ivkA1 LYS 226 HB3 0.03 0.05 0.08 -0.04 1.79 1.90 3ivkA1 LYS 226 HG2 0.03 -0.04 0.04 -0.04 1.46 1.44 3ivkA1 LYS 226 HG3 0.02 -0.02 0.03 -0.04 1.46 1.45 3ivkA1 LYS 226 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 3ivkA1 LYS 226 HD3 0.02 0.03 0.04 -0.04 1.68 1.73 3ivkA1 LYS 226 HE2 0.02 0.02 0.02 -0.04 2.99 3.00 3ivkA1 LYS 226 HE3 0.02 0.04 -0.02 -0.04 2.99 3.00