============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 8 1.000 8.448 -1.030 -65.549 -99.200 -91.000 TYR 17 0.840 8.525 -8.499 -73.362 -99.200 -91.000 PHE 32 1.000 13.149 -4.860 -74.847 -99.200 -91.000 PHE 39 1.000 17.501 -4.502 -65.458 -99.200 -91.000 TYR 40 0.840 11.790 -7.834 -64.099 -99.200 -91.000 HIS 42 0.900 23.395 -9.205 -63.150 -99.200 -91.000 PHE 44 1.000 13.050 -9.353 -58.317 -99.200 -91.000 TYR 50 0.840 26.092 -9.594 -53.194 -99.200 -91.000 TYR 56 0.840 18.706 -4.855 -49.673 -99.200 -91.000 PHE 60 1.000 15.050 -4.705 -56.874 -99.200 -91.000 PHE 64 1.000 13.308 -3.812 -61.531 -99.200 -91.000 PHE 71 1.000 10.703 -2.180 -69.444 -99.200 -91.000 TYR 104 0.840 32.690 3.149 -53.555 -99.200 -91.000 PHE 105 1.000 27.684 1.505 -52.224 -99.200 -91.000 PHE 112 1.000 30.355 -5.175 -44.935 -99.200 -91.000 TRP 116 1.040 31.240 -14.049 -50.010 -99.200 -91.000 TRP6 116 1.020 28.971 -13.816 -50.627 -99.200 -91.000 PHE 151 1.000 30.414 -23.830 -37.586 -99.200 -91.000 TRP 161 1.040 26.718 -15.845 -28.368 -99.200 -91.000 TRP6 161 1.020 24.566 -16.246 -29.239 -99.200 -91.000 TRP 162 1.040 31.934 -9.234 -26.299 -99.200 -91.000 TRP6 162 1.020 31.265 -9.693 -24.084 -99.200 -91.000 PHE 163 1.000 28.565 -4.699 -31.677 -99.200 -91.000 TYR 172 0.840 14.601 -7.828 -24.845 -99.200 -91.000 TYR 177 0.840 15.744 5.558 -18.502 -99.200 -91.000 TYR 178 0.840 12.908 6.404 -22.647 -99.200 -91.000 PHE 190 1.000 25.439 -3.283 -21.965 -99.200 -91.000 PHE 195 1.000 20.307 3.205 -17.519 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kphA1 GLN 17 HA 0.12 -0.08 0.22 -0.75 4.36 3.87 3kphA1 GLN 17 HB2 0.03 -0.03 0.07 -0.04 2.15 2.18 3kphA1 GLN 17 HB3 0.04 0.03 -0.08 -0.04 2.02 1.97 3kphA1 GLN 17 HG2 0.04 -0.01 0.01 -0.04 2.40 2.41 3kphA1 GLN 17 HG3 0.12 0.04 0.03 -0.04 2.39 2.53 3kphA1 GLN 17 HE21 0.11 -0.00 0.03 -0.04 6.97 7.07 3kphA1 GLN 17 HE22 0.19 0.03 0.05 -0.04 7.69 7.92 3kphA1 ASN 18 H -0.16 0.07 0.10 -0.55 8.53 7.99 3kphA1 ASN 18 HA -0.07 0.01 0.57 -0.75 4.76 4.52 3kphA1 ASN 18 HB2 -0.22 -0.04 0.21 -0.04 2.88 2.80 3kphA1 ASN 18 HB3 -0.02 -0.02 0.01 -0.04 2.79 2.72 3kphA1 ASN 18 HD21 -0.08 0.04 -0.03 -0.04 7.03 6.91 3kphA1 ASN 18 HD22 -0.15 -0.00 0.05 -0.04 7.74 7.59 3kphA1 LEU 19 H -0.06 0.04 0.19 -0.55 8.37 7.99 3kphA1 LEU 19 HA -0.20 0.03 0.35 -0.75 4.35 3.78 3kphA1 LEU 19 HB2 -0.18 0.13 -0.61 -0.04 1.64 0.94 3kphA1 LEU 19 HB3 -0.03 0.02 0.03 -0.04 1.64 1.62 3kphA1 LEU 19 HG 0.23 -0.04 0.09 -0.04 1.64 1.87 3kphA1 LEU 19 HD13 -0.69 -0.00 0.06 -0.04 0.93 0.26 3kphA1 LEU 19 HD23 0.09 0.00 -0.02 -0.04 0.89 0.92 3kphA1 ASN 20 H -0.01 0.01 0.11 -0.55 8.53 8.09 3kphA1 ASN 20 HA 0.01 0.39 1.16 -0.75 4.76 5.56 3kphA1 ASN 20 HB2 -0.02 -0.01 0.19 -0.04 2.88 3.01 3kphA1 ASN 20 HB3 -0.01 -0.01 0.22 -0.04 2.79 2.95 3kphA1 ASN 20 HD21 -0.01 0.17 -0.00 -0.04 7.03 7.14 3kphA1 ASN 20 HD22 -0.02 -0.05 0.04 -0.04 7.74 7.66 3kphA1 ASN 21 H -0.02 0.18 0.12 -0.55 8.53 8.27 3kphA1 ASN 21 HA -0.03 0.17 0.42 -0.75 4.76 4.56 3kphA1 ASN 21 HB2 -0.01 -0.00 0.15 -0.04 2.88 2.98 3kphA1 ASN 21 HB3 -0.02 0.02 0.10 -0.04 2.79 2.85 3kphA1 ASN 21 HD21 0.01 0.00 0.05 -0.04 7.03 7.05 3kphA1 ASN 21 HD22 -0.01 0.00 0.07 -0.04 7.74 7.76 3kphA1 VAL 22 H -0.11 0.13 -0.79 -0.55 8.24 6.93 3kphA1 VAL 22 HA -0.16 0.22 0.79 -0.75 4.13 4.23 3kphA1 VAL 22 HB -0.09 0.04 0.01 -0.04 2.12 2.03 3kphA1 VAL 22 HG13 -0.04 -0.03 -0.15 -0.04 0.97 0.71 3kphA1 VAL 22 HG23 -0.24 -0.01 -0.27 -0.04 0.95 0.39 3kphA1 VAL 23 H -0.24 0.32 0.06 -0.55 8.24 7.83 3kphA1 VAL 23 HA -0.53 0.10 0.80 -0.75 4.13 3.75 3kphA1 VAL 23 HB -1.37 -0.02 -0.02 -0.04 2.12 0.66 3kphA1 VAL 23 HG13 -0.02 -0.02 0.03 -0.04 0.97 0.92 3kphA1 VAL 23 HG23 0.27 0.00 -0.20 -0.04 0.95 0.97 3kphA1 PHE 24 H 0.19 0.14 0.11 -0.55 8.34 8.23 3kphA1 PHE 24 HA 0.18 0.01 0.39 -0.75 4.62 4.45 3kphA1 PHE 24 HB2 0.49 0.01 0.06 -0.04 3.15 3.67 3kphA1 PHE 24 HB3 0.26 -0.04 -0.04 -0.04 3.06 3.20 3kphA1 PHE 24 HD2 0.23 -0.04 0.00 -0.04 7.28 7.44 3kphA1 PHE 24 HE2 -0.13 -0.01 -0.05 -0.04 7.38 7.14 3kphA1 PHE 24 HZ 0.06 -0.02 0.06 -0.04 7.32 7.37 3kphA1 THR 25 H 0.25 0.07 0.19 -0.55 8.28 8.25 3kphA1 THR 25 HA 0.17 0.21 0.41 -0.75 4.39 4.43 3kphA1 THR 25 HB 0.09 -0.01 0.19 -0.04 4.32 4.56 3kphA1 THR 25 HG23 0.10 0.06 0.10 -0.04 1.22 1.44 3kphA1 ASN 26 H 0.08 0.23 0.17 -0.55 8.53 8.46 3kphA1 ASN 26 HA 0.05 0.15 0.43 -0.75 4.76 4.64 3kphA1 ASN 26 HB2 0.04 -0.01 0.10 -0.04 2.88 2.98 3kphA1 ASN 26 HB3 0.04 0.05 0.06 -0.04 2.79 2.90 3kphA1 ASN 26 HD21 -0.02 0.04 -0.00 -0.04 7.03 7.01 3kphA1 ASN 26 HD22 0.02 0.00 0.02 -0.04 7.74 7.74 3kphA1 LYS 27 H 0.07 0.00 -0.33 -0.55 8.42 7.61 3kphA1 LYS 27 HA 0.04 0.17 0.48 -0.75 4.32 4.26 3kphA1 LYS 27 HB2 0.05 -0.00 0.09 -0.04 1.87 1.97 3kphA1 LYS 27 HB3 0.06 -0.03 0.06 -0.04 1.79 1.84 3kphA1 LYS 27 HG2 0.03 0.04 0.03 -0.04 1.46 1.52 3kphA1 LYS 27 HG3 0.03 0.04 0.00 -0.04 1.46 1.49 3kphA1 LYS 27 HD2 0.03 -0.05 -0.21 -0.04 1.69 1.42 3kphA1 LYS 27 HD3 0.02 0.05 -0.04 -0.04 1.68 1.67 3kphA1 LYS 27 HE2 0.03 0.03 -0.03 -0.04 2.99 2.98 3kphA1 LYS 27 HE3 0.04 -0.06 -0.09 -0.04 2.99 2.85 3kphA1 GLU 28 H 0.09 0.02 -0.12 -0.55 8.60 8.05 3kphA1 GLU 28 HA 0.02 0.07 0.34 -0.75 4.29 3.97 3kphA1 GLU 28 HB2 0.23 0.08 0.06 -0.04 2.09 2.41 3kphA1 GLU 28 HB3 0.13 0.07 0.04 -0.04 1.99 2.19 3kphA1 GLU 28 HG2 0.10 0.07 0.04 -0.04 2.34 2.52 3kphA1 GLU 28 HG3 0.13 -0.15 0.12 -0.04 2.34 2.40 3kphA1 LEU 29 H 0.05 0.49 -0.33 -0.55 8.37 8.03 3kphA1 LEU 29 HA -0.38 0.03 0.33 -0.75 4.35 3.58 3kphA1 LEU 29 HB2 0.03 0.01 0.04 -0.04 1.64 1.68 3kphA1 LEU 29 HB3 -0.09 0.01 -0.09 -0.04 1.64 1.43 3kphA1 LEU 29 HG 0.17 0.12 -0.15 -0.04 1.64 1.74 3kphA1 LEU 29 HD13 -0.15 -0.01 -0.08 -0.04 0.93 0.65 3kphA1 LEU 29 HD23 0.08 -0.02 -0.04 -0.04 0.89 0.87 3kphA1 GLU 30 H 0.03 0.36 -0.39 -0.55 8.60 8.05 3kphA1 GLU 30 HA 0.33 0.03 0.46 -0.75 4.29 4.36 3kphA1 GLU 30 HB2 0.05 0.13 0.24 -0.04 2.09 2.48 3kphA1 GLU 30 HB3 0.07 -0.05 0.00 -0.04 1.99 1.98 3kphA1 GLU 30 HG2 0.11 0.15 0.11 -0.04 2.34 2.67 3kphA1 GLU 30 HG3 0.06 -0.06 0.04 -0.04 2.34 2.35 3kphA1 ASP 31 H -0.03 0.47 -0.14 -0.55 8.40 8.15 3kphA1 ASP 31 HA -0.02 0.01 0.39 -0.75 4.63 4.26 3kphA1 ASP 31 HB2 -0.07 0.17 0.18 -0.04 2.71 2.96 3kphA1 ASP 31 HB3 -0.05 -0.02 -0.00 -0.04 2.70 2.59 3kphA1 ILE 32 H -0.23 0.46 -0.18 -0.55 8.25 7.75 3kphA1 ILE 32 HA -0.20 0.01 0.37 -0.75 4.18 3.61 3kphA1 ILE 32 HB -0.66 0.13 0.10 -0.04 1.89 1.41 3kphA1 ILE 32 HG12 -0.31 -0.03 0.01 -0.04 1.49 1.12 3kphA1 ILE 32 HG13 -0.32 0.17 0.08 -0.04 1.21 1.10 3kphA1 ILE 32 HG23 -0.51 -0.02 -0.15 -0.04 0.93 0.21 3kphA1 ILE 32 HD13 -0.84 -0.03 -0.05 -0.04 0.88 -0.09 3kphA1 TYR 33 H -0.19 0.39 -0.27 -0.55 8.29 7.67 3kphA1 TYR 33 HA -0.04 -0.01 0.42 -0.75 4.56 4.18 3kphA1 TYR 33 HB2 -0.03 0.12 0.17 -0.04 3.06 3.29 3kphA1 TYR 33 HB3 -0.01 -0.03 0.01 -0.04 2.98 2.91 3kphA1 TYR 33 HD2 0.06 -0.05 -0.07 -0.04 7.15 7.05 3kphA1 TYR 33 HE2 0.08 -0.07 -0.14 -0.04 6.85 6.67 3kphA1 ASN 34 H 0.04 0.44 -0.28 -0.55 8.53 8.19 3kphA1 ASN 34 HA 0.03 0.01 0.30 -0.75 4.76 4.34 3kphA1 ASN 34 HB2 -0.01 0.23 0.21 -0.04 2.88 3.26 3kphA1 ASN 34 HB3 -0.00 -0.09 -0.02 -0.04 2.79 2.64 3kphA1 ASN 34 HD21 0.02 -0.08 -0.08 -0.04 7.03 6.85 3kphA1 ASN 34 HD22 0.00 -0.04 0.03 -0.04 7.74 7.69 3kphA1 LEU 35 H -0.04 0.32 -0.10 -0.55 8.37 8.00 3kphA1 LEU 35 HA -0.03 -0.06 0.34 -0.75 4.35 3.84 3kphA1 LEU 35 HB2 -0.09 0.20 0.09 -0.04 1.64 1.80 3kphA1 LEU 35 HB3 -0.07 -0.09 0.12 -0.04 1.64 1.56 3kphA1 LEU 35 HG -0.07 0.05 0.14 -0.04 1.64 1.72 3kphA1 LEU 35 HD13 -0.04 -0.03 0.07 -0.04 0.93 0.89 3kphA1 LEU 35 HD23 -0.07 -0.06 0.11 -0.04 0.89 0.83 3kphA1 SER 36 H -0.03 0.40 -0.80 -0.55 8.46 7.48 3kphA1 SER 36 HA -0.05 -0.01 0.51 -0.75 4.49 4.19 3kphA1 SER 36 HB2 -0.01 0.08 0.28 -0.04 3.95 4.27 3kphA1 SER 36 HB3 -0.05 -0.03 0.27 -0.04 3.93 4.08 3kphA1 ASN 37 H -0.02 0.35 -0.31 -0.55 8.53 8.00 3kphA1 ASN 37 HA -0.01 0.18 0.59 -0.75 4.76 4.76 3kphA1 ASN 37 HB2 -0.01 -0.09 0.01 -0.04 2.88 2.75 3kphA1 ASN 37 HB3 -0.01 0.09 0.02 -0.04 2.79 2.85 3kphA1 ASN 37 HD21 -0.02 -0.06 0.04 -0.04 7.03 6.95 3kphA1 ASN 37 HD22 -0.02 0.02 -0.05 -0.04 7.74 7.66 3kphA1 LYS 38 H -0.02 0.04 -0.04 -0.55 8.42 7.85 3kphA1 LYS 38 HA -0.01 0.06 0.38 -0.75 4.32 3.99 3kphA1 LYS 38 HB2 -0.02 0.02 0.09 -0.04 1.87 1.92 3kphA1 LYS 38 HB3 -0.02 -0.20 0.15 -0.04 1.79 1.68 3kphA1 LYS 38 HG2 -0.02 0.00 0.08 -0.04 1.46 1.48 3kphA1 LYS 38 HG3 -0.01 0.02 0.10 -0.04 1.46 1.52 3kphA1 LYS 38 HD2 -0.02 -0.06 0.05 -0.04 1.69 1.62 3kphA1 LYS 38 HD3 -0.02 0.03 0.07 -0.04 1.68 1.72 3kphA1 LYS 38 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 3kphA1 LYS 38 HE3 -0.02 0.05 0.02 -0.04 2.99 3.00 3kphA1 GLU 39 H -0.01 0.07 0.19 -0.55 8.60 8.30 3kphA1 GLU 39 HA -0.01 0.37 0.77 -0.75 4.29 4.66 3kphA1 GLU 39 HB2 -0.01 0.03 0.12 -0.04 2.09 2.19 3kphA1 GLU 39 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.97 3kphA1 GLU 39 HG2 -0.01 0.00 0.03 -0.04 2.34 2.33 3kphA1 GLU 39 HG3 -0.01 -0.04 0.08 -0.04 2.34 2.32 3kphA1 GLU 40 H -0.01 0.07 0.06 -0.55 8.60 8.17 3kphA1 GLU 40 HA -0.01 0.17 0.66 -0.75 4.29 4.35 3kphA1 GLU 40 HB2 -0.01 0.01 0.05 -0.04 2.09 2.10 3kphA1 GLU 40 HB3 -0.01 0.06 0.13 -0.04 1.99 2.14 3kphA1 GLU 40 HG2 -0.01 -0.12 0.14 -0.04 2.34 2.31 3kphA1 GLU 40 HG3 -0.01 0.06 0.08 -0.04 2.34 2.42 3kphA1 THR 41 H -0.02 0.08 -0.20 -0.55 8.28 7.59 3kphA1 THR 41 HA -0.02 -0.02 0.38 -0.75 4.39 3.97 3kphA1 THR 41 HB -0.05 0.07 0.17 -0.04 4.32 4.47 3kphA1 THR 41 HG23 -0.03 -0.07 0.14 -0.04 1.22 1.22 3kphA1 LYS 42 H -0.01 0.21 -1.43 -0.55 8.42 6.64 3kphA1 LYS 42 HA -0.01 0.31 0.83 -0.75 4.32 4.70 3kphA1 LYS 42 HB2 -0.01 0.15 0.00 -0.04 1.87 1.97 3kphA1 LYS 42 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.71 3kphA1 LYS 42 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 3kphA1 LYS 42 HG3 -0.01 -0.09 0.02 -0.04 1.46 1.34 3kphA1 LYS 42 HD2 -0.01 0.02 0.06 -0.04 1.69 1.71 3kphA1 LYS 42 HD3 -0.01 0.29 -0.04 -0.04 1.68 1.88 3kphA1 LYS 42 HE2 -0.01 -0.07 0.01 -0.04 2.99 2.88 3kphA1 LYS 42 HE3 -0.01 -0.11 0.02 -0.04 2.99 2.84 3kphA1 GLU 43 H -0.00 0.29 0.15 -0.55 8.60 8.50 3kphA1 GLU 43 HA 0.00 0.17 0.60 -0.75 4.29 4.31 3kphA1 GLU 43 HB2 0.00 0.06 0.14 -0.04 2.09 2.24 3kphA1 GLU 43 HB3 0.00 0.03 0.14 -0.04 1.99 2.12 3kphA1 GLU 43 HG2 0.01 -0.03 -0.13 -0.04 2.34 2.15 3kphA1 GLU 43 HG3 0.01 0.01 0.13 -0.04 2.34 2.44 3kphA1 VAL 44 H 0.00 0.14 -0.26 -0.55 8.24 7.58 3kphA1 VAL 44 HA 0.03 0.12 0.56 -0.75 4.13 4.09 3kphA1 VAL 44 HB -0.01 0.06 -0.02 -0.04 2.12 2.11 3kphA1 VAL 44 HG13 0.02 0.01 -0.10 -0.04 0.97 0.86 3kphA1 VAL 44 HG23 0.00 0.01 0.01 -0.04 0.95 0.93 3kphA1 LEU 45 H 0.01 0.18 -0.42 -0.55 8.37 7.59 3kphA1 LEU 45 HA 0.08 -0.00 0.36 -0.75 4.35 4.04 3kphA1 LEU 45 HB2 -0.01 0.32 0.27 -0.04 1.64 2.19 3kphA1 LEU 45 HB3 0.00 0.13 0.16 -0.04 1.64 1.90 3kphA1 LEU 45 HG 0.02 0.23 0.14 -0.04 1.64 1.99 3kphA1 LEU 45 HD13 -0.04 -0.04 -0.07 -0.04 0.93 0.74 3kphA1 LEU 45 HD23 0.15 -0.04 0.14 -0.04 0.89 1.09 3kphA1 LYS 46 H 0.02 0.12 -0.80 -0.55 8.42 7.21 3kphA1 LYS 46 HA -0.02 0.10 0.45 -0.75 4.32 4.09 3kphA1 LYS 46 HB2 0.01 0.11 0.12 -0.04 1.87 2.07 3kphA1 LYS 46 HB3 0.01 -0.02 -0.05 -0.04 1.79 1.68 3kphA1 LYS 46 HG2 -0.02 -0.02 0.04 -0.04 1.46 1.41 3kphA1 LYS 46 HG3 -0.02 0.08 0.03 -0.04 1.46 1.52 3kphA1 LYS 46 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 3kphA1 LYS 46 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 3kphA1 LYS 46 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 3kphA1 LYS 46 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 3kphA1 LEU 47 H 0.05 0.26 -0.17 -0.55 8.37 7.96 3kphA1 LEU 47 HA 0.05 0.04 0.44 -0.75 4.35 4.13 3kphA1 LEU 47 HB2 0.07 0.09 0.22 -0.04 1.64 1.98 3kphA1 LEU 47 HB3 0.07 -0.03 -0.01 -0.04 1.64 1.64 3kphA1 LEU 47 HG 0.04 -0.02 0.05 -0.04 1.64 1.67 3kphA1 LEU 47 HD13 0.03 0.03 0.05 -0.04 0.93 1.00 3kphA1 LEU 47 HD23 0.04 -0.01 0.02 -0.04 0.89 0.90 3kphA1 PHE 48 H 0.22 0.67 -0.05 -0.55 8.34 8.62 3kphA1 PHE 48 HA 0.06 -0.02 0.37 -0.75 4.62 4.28 3kphA1 PHE 48 HB2 0.04 -0.01 0.02 -0.04 3.15 3.16 3kphA1 PHE 48 HB3 0.07 0.10 0.08 -0.04 3.06 3.28 3kphA1 PHE 48 HD2 0.17 0.04 -0.10 -0.04 7.28 7.35 3kphA1 PHE 48 HE2 -0.10 0.01 -0.11 -0.04 7.38 7.14 3kphA1 PHE 48 HZ -0.05 0.00 -0.10 -0.04 7.32 7.13 3kphA1 LYS 49 H 0.16 0.50 -0.37 -0.55 8.42 8.16 3kphA1 LYS 49 HA 0.08 -0.02 0.33 -0.75 4.32 3.95 3kphA1 LYS 49 HB2 -0.19 0.25 0.19 -0.04 1.87 2.08 3kphA1 LYS 49 HB3 -0.11 0.12 0.10 -0.04 1.79 1.86 3kphA1 LYS 49 HG2 -0.26 -0.03 -0.04 -0.04 1.46 1.09 3kphA1 LYS 49 HG3 -0.50 -0.08 0.06 -0.04 1.46 0.90 3kphA1 LYS 49 HD2 -0.81 -0.05 -0.01 -0.04 1.69 0.78 3kphA1 LYS 49 HD3 -1.73 0.01 0.02 -0.04 1.68 -0.06 3kphA1 LYS 49 HE2 -0.25 0.12 -0.02 -0.04 2.99 2.80 3kphA1 LYS 49 HE3 -0.22 -0.04 -0.01 -0.04 2.99 2.68 3kphA1 LEU 50 H 0.02 0.36 -0.38 -0.55 8.37 7.82 3kphA1 LEU 50 HA 0.01 0.02 0.48 -0.75 4.35 4.12 3kphA1 LEU 50 HB2 0.03 0.14 0.25 -0.04 1.64 2.02 3kphA1 LEU 50 HB3 0.03 -0.06 -0.02 -0.04 1.64 1.55 3kphA1 LEU 50 HG 0.02 -0.05 0.04 -0.04 1.64 1.61 3kphA1 LEU 50 HD13 -0.01 0.08 -0.03 -0.04 0.93 0.93 3kphA1 LEU 50 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.83 3kphA1 LYS 51 H 0.01 0.62 0.02 -0.55 8.42 8.51 3kphA1 LYS 51 HA 0.05 -0.01 0.45 -0.75 4.32 4.06 3kphA1 LYS 51 HB2 0.02 0.03 0.13 -0.04 1.87 2.01 3kphA1 LYS 51 HB3 -0.09 0.12 0.19 -0.04 1.79 1.96 3kphA1 LYS 51 HG2 0.03 0.06 0.09 -0.04 1.46 1.60 3kphA1 LYS 51 HG3 -0.01 -0.03 -0.14 -0.04 1.46 1.24 3kphA1 LYS 51 HD2 0.07 -0.02 -0.09 -0.04 1.69 1.60 3kphA1 LYS 51 HD3 0.08 -0.10 0.07 -0.04 1.68 1.69 3kphA1 LYS 51 HE2 0.05 -0.02 -0.00 -0.04 2.99 2.97 3kphA1 LYS 51 HE3 0.04 0.00 0.03 -0.04 2.99 3.03 3kphA1 VAL 52 H -0.15 0.65 -0.09 -0.55 8.24 8.11 3kphA1 VAL 52 HA 0.01 -0.01 0.34 -0.75 4.13 3.71 3kphA1 VAL 52 HB 0.06 0.13 0.03 -0.04 2.12 2.30 3kphA1 VAL 52 HG13 0.17 -0.02 -0.02 -0.04 0.97 1.06 3kphA1 VAL 52 HG23 -0.59 0.11 0.00 -0.04 0.95 0.44 3kphA1 ASN 53 H 0.08 0.36 -0.58 -0.55 8.53 7.84 3kphA1 ASN 53 HA 0.15 0.01 0.51 -0.75 4.76 4.68 3kphA1 ASN 53 HB2 0.06 0.24 0.25 -0.04 2.88 3.38 3kphA1 ASN 53 HB3 0.09 -0.05 -0.02 -0.04 2.79 2.77 3kphA1 ASN 53 HD21 0.00 -0.07 -0.01 -0.04 7.03 6.91 3kphA1 ASN 53 HD22 0.01 0.27 0.05 -0.04 7.74 8.03 3kphA1 GLN 54 H 0.12 0.58 0.10 -0.55 8.47 8.72 3kphA1 GLN 54 HA 0.15 -0.00 0.44 -0.75 4.36 4.19 3kphA1 GLN 54 HB2 0.10 0.00 0.13 -0.04 2.15 2.33 3kphA1 GLN 54 HB3 0.11 0.12 0.21 -0.04 2.02 2.42 3kphA1 GLN 54 HG2 0.11 0.00 -0.28 -0.04 2.40 2.19 3kphA1 GLN 54 HG3 0.15 -0.05 0.04 -0.04 2.39 2.49 3kphA1 GLN 54 HE21 0.06 -0.00 -0.02 -0.04 6.97 6.98 3kphA1 GLN 54 HE22 0.11 -0.01 -0.01 -0.04 7.69 7.74 3kphA1 PHE 55 H 0.29 0.59 -0.39 -0.55 8.34 8.28 3kphA1 PHE 55 HA 0.03 -0.01 0.35 -0.75 4.62 4.23 3kphA1 PHE 55 HB2 -0.01 0.06 0.04 -0.04 3.15 3.20 3kphA1 PHE 55 HB3 0.12 0.19 0.12 -0.04 3.06 3.45 3kphA1 PHE 55 HD2 -0.26 0.03 -0.17 -0.04 7.28 6.84 3kphA1 PHE 55 HE2 -0.81 -0.03 -0.08 -0.04 7.38 6.42 3kphA1 PHE 55 HZ -0.46 0.20 -0.01 -0.04 7.32 7.01 3kphA1 TYR 56 H 0.65 0.52 -0.06 -0.55 8.29 8.85 3kphA1 TYR 56 HA 0.53 -0.02 0.41 -0.75 4.56 4.73 3kphA1 TYR 56 HB2 0.30 0.14 0.23 -0.04 3.06 3.69 3kphA1 TYR 56 HB3 0.41 -0.04 -0.02 -0.04 2.98 3.29 3kphA1 TYR 56 HD2 0.43 0.12 0.06 -0.04 7.15 7.72 3kphA1 TYR 56 HE2 0.37 -0.00 -0.03 -0.04 6.85 7.14 3kphA1 ARG 57 H 0.35 0.64 -0.16 -0.55 8.46 8.73 3kphA1 ARG 57 HA 0.26 -0.01 0.35 -0.75 4.34 4.19 3kphA1 ARG 57 HB2 0.20 0.18 0.19 -0.04 1.90 2.43 3kphA1 ARG 57 HB3 0.16 0.04 0.06 -0.04 1.80 2.02 3kphA1 ARG 57 HG2 0.11 -0.02 -0.02 -0.04 1.67 1.69 3kphA1 ARG 57 HG3 0.14 -0.03 0.02 -0.04 1.67 1.76 3kphA1 ARG 57 HD2 0.08 -0.02 -0.03 -0.04 3.22 3.22 3kphA1 ARG 57 HD3 0.12 0.02 -0.07 -0.04 3.22 3.24 3kphA1 HIS 58 H 0.23 0.73 -0.06 -0.55 8.41 8.76 3kphA1 HIS 58 HA 0.05 -0.03 0.37 -0.75 4.63 4.27 3kphA1 HIS 58 HB2 -0.04 0.25 0.19 -0.04 3.26 3.63 3kphA1 HIS 58 HB3 -0.23 0.04 0.07 -0.04 3.20 3.04 3kphA1 HIS 58 HD2 -0.10 -0.03 -0.08 -0.04 6.97 6.71 3kphA1 HIS 58 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 3kphA1 ALA 59 H 0.05 0.67 -0.15 -0.55 8.40 8.42 3kphA1 ALA 59 HA 0.00 -0.02 0.43 -0.75 4.34 4.00 3kphA1 ALA 59 HB3 -0.17 0.01 0.09 -0.04 1.41 1.30 3kphA1 PHE 60 H 0.45 0.76 0.03 -0.55 8.34 9.04 3kphA1 PHE 60 HA 0.22 -0.01 0.47 -0.75 4.62 4.55 3kphA1 PHE 60 HB2 0.19 0.13 0.10 -0.04 3.15 3.53 3kphA1 PHE 60 HB3 0.12 -0.04 0.01 -0.04 3.06 3.12 3kphA1 PHE 60 HD2 0.18 0.19 0.04 -0.04 7.28 7.65 3kphA1 PHE 60 HE2 0.16 -0.00 -0.00 -0.04 7.38 7.49 3kphA1 PHE 60 HZ 0.13 -0.01 -0.04 -0.04 7.32 7.36 3kphA1 GLY 61 H 0.22 0.56 -0.35 -0.55 8.43 8.31 3kphA1 GLY 61 HA2 0.14 0.00 0.34 -0.51 4.01 3.99 3kphA1 GLY 61 HA3 0.09 0.07 0.27 -0.51 4.01 3.94 3kphA1 ILE 62 H 0.16 0.47 -0.25 -0.55 8.25 8.08 3kphA1 ILE 62 HA 0.33 -0.02 0.27 -0.75 4.18 4.01 3kphA1 ILE 62 HB 0.22 0.23 0.13 -0.04 1.89 2.43 3kphA1 ILE 62 HG12 0.04 -0.08 -0.00 -0.04 1.49 1.41 3kphA1 ILE 62 HG13 0.10 0.31 0.14 -0.04 1.21 1.72 3kphA1 ILE 62 HG23 0.18 -0.04 -0.09 -0.04 0.93 0.95 3kphA1 ILE 62 HD13 0.07 -0.03 -0.05 -0.04 0.88 0.83 3kphA1 VAL 63 H 0.15 0.32 -0.27 -0.55 8.24 7.90 3kphA1 VAL 63 HA 0.17 0.01 0.43 -0.75 4.13 3.99 3kphA1 VAL 63 HB -0.01 0.08 0.08 -0.04 2.12 2.23 3kphA1 VAL 63 HG13 -0.01 -0.01 0.08 -0.04 0.97 0.99 3kphA1 VAL 63 HG23 -0.58 0.05 0.04 -0.04 0.95 0.42 3kphA1 ASN 64 H 0.10 0.53 -0.42 -0.55 8.53 8.20 3kphA1 ASN 64 HA -0.02 0.12 0.93 -0.75 4.76 5.04 3kphA1 ASN 64 HB2 0.02 -0.06 0.16 -0.04 2.88 2.97 3kphA1 ASN 64 HB3 0.08 0.00 -0.12 -0.04 2.79 2.71 3kphA1 ASN 64 HD21 0.08 -0.04 -0.06 -0.04 7.03 6.97 3kphA1 ASN 64 HD22 0.07 -0.05 -0.03 -0.04 7.74 7.69 3kphA1 ASP 65 H 0.05 0.01 0.04 -0.55 8.40 7.94 3kphA1 ASP 65 HA -0.07 0.12 0.72 -0.75 4.63 4.64 3kphA1 ASP 65 HB2 0.05 0.07 -0.19 -0.04 2.71 2.61 3kphA1 ASP 65 HB3 0.09 0.04 -0.04 -0.04 2.70 2.75 3kphA1 TYR 66 H 0.02 -0.04 0.14 -0.55 8.29 7.87 3kphA1 TYR 66 HA 0.09 0.12 0.73 -0.75 4.56 4.75 3kphA1 TYR 66 HB2 0.07 0.30 0.13 -0.04 3.06 3.52 3kphA1 TYR 66 HB3 0.09 -0.10 0.22 -0.04 2.98 3.15 3kphA1 TYR 66 HD2 0.05 -0.05 -0.04 -0.04 7.15 7.06 3kphA1 TYR 66 HE2 -0.19 -0.03 -0.04 -0.04 6.85 6.55 3kphA1 ASN 67 H -0.16 0.10 0.00 -0.55 8.53 7.92 3kphA1 ASN 67 HA -1.43 0.11 0.42 -0.75 4.76 3.10 3kphA1 ASN 67 HB2 -0.46 0.01 0.11 -0.04 2.88 2.49 3kphA1 ASN 67 HB3 -0.45 0.26 0.13 -0.04 2.79 2.68 3kphA1 ASN 67 HD21 -0.08 -0.01 -0.13 -0.04 7.03 6.77 3kphA1 ASN 67 HD22 -0.12 0.01 -0.16 -0.04 7.74 7.43 3kphA1 GLY 68 H -0.03 0.00 -0.67 -0.55 8.43 7.19 3kphA1 GLY 68 HA2 -0.01 0.13 0.50 -0.51 4.01 4.12 3kphA1 GLY 68 HA3 0.03 -0.00 0.19 -0.51 4.01 3.72 3kphA1 LEU 69 H 0.12 0.57 -0.27 -0.55 8.37 8.24 3kphA1 LEU 69 HA 0.29 0.05 0.64 -0.75 4.35 4.58 3kphA1 LEU 69 HB2 0.32 -0.00 0.07 -0.04 1.64 1.99 3kphA1 LEU 69 HB3 0.26 0.25 0.22 -0.04 1.64 2.33 3kphA1 LEU 69 HG 0.12 -0.19 -0.26 -0.04 1.64 1.27 3kphA1 LEU 69 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.92 3kphA1 LEU 69 HD23 0.18 0.02 -0.00 -0.04 0.89 1.04 3kphA1 LEU 70 H 0.14 0.19 0.15 -0.55 8.37 8.31 3kphA1 LEU 70 HA 0.14 0.13 0.33 -0.75 4.35 4.20 3kphA1 LEU 70 HB2 0.05 0.04 0.18 -0.04 1.64 1.87 3kphA1 LEU 70 HB3 -0.06 -0.04 0.06 -0.04 1.64 1.57 3kphA1 LEU 70 HG 0.04 0.04 0.05 -0.04 1.64 1.73 3kphA1 LEU 70 HD13 -0.03 0.00 -0.02 -0.04 0.93 0.84 3kphA1 LEU 70 HD23 0.02 -0.00 0.03 -0.04 0.89 0.90 3kphA1 GLU 71 H -0.13 0.10 -0.17 -0.55 8.60 7.85 3kphA1 GLU 71 HA -0.17 0.07 0.44 -0.75 4.29 3.89 3kphA1 GLU 71 HB2 -0.65 0.03 0.02 -0.04 2.09 1.44 3kphA1 GLU 71 HB3 -0.49 -0.03 0.15 -0.04 1.99 1.59 3kphA1 GLU 71 HG2 -1.68 0.04 0.02 -0.04 2.34 0.69 3kphA1 GLU 71 HG3 -0.46 0.01 0.01 -0.04 2.34 1.87 3kphA1 TYR 72 H 0.29 0.65 -0.60 -0.55 8.29 8.08 3kphA1 TYR 72 HA 0.07 0.03 0.42 -0.75 4.56 4.33 3kphA1 TYR 72 HB2 0.10 -0.02 -0.06 -0.04 3.06 3.04 3kphA1 TYR 72 HB3 0.10 0.28 0.11 -0.04 2.98 3.42 3kphA1 TYR 72 HD2 0.01 0.17 -0.04 -0.04 7.15 7.26 3kphA1 TYR 72 HE2 -0.06 0.06 0.05 -0.04 6.85 6.86 3kphA1 LYS 73 H -0.81 0.31 0.02 -0.55 8.42 7.39 3kphA1 LYS 73 HA -0.50 0.10 0.43 -0.75 4.32 3.60 3kphA1 LYS 73 HB2 -0.33 0.04 0.13 -0.04 1.87 1.67 3kphA1 LYS 73 HB3 -0.25 -0.02 0.03 -0.04 1.79 1.51 3kphA1 LYS 73 HG2 -0.51 -0.33 0.19 -0.04 1.46 0.77 3kphA1 LYS 73 HG3 -1.60 0.08 0.14 -0.04 1.46 0.04 3kphA1 LYS 73 HD2 -0.19 0.05 0.08 -0.04 1.69 1.60 3kphA1 LYS 73 HD3 -0.15 -0.01 0.04 -0.04 1.68 1.52 3kphA1 LYS 73 HE2 -0.01 0.10 0.10 -0.04 2.99 3.13 3kphA1 LYS 73 HE3 0.12 0.02 0.09 -0.04 2.99 3.18 3kphA1 GLU 74 H -0.13 0.14 -0.29 -0.55 8.60 7.77 3kphA1 GLU 74 HA -0.03 0.03 0.33 -0.75 4.29 3.87 3kphA1 GLU 74 HB2 -0.03 0.15 0.11 -0.04 2.09 2.28 3kphA1 GLU 74 HB3 0.02 0.01 -0.06 -0.04 1.99 1.92 3kphA1 GLU 74 HG2 -0.04 0.01 0.02 -0.04 2.34 2.29 3kphA1 GLU 74 HG3 -0.08 -0.02 0.03 -0.04 2.34 2.23 3kphA1 ILE 75 H 0.04 0.44 -0.14 -0.55 8.25 8.04 3kphA1 ILE 75 HA 0.05 -0.02 0.39 -0.75 4.18 3.84 3kphA1 ILE 75 HB 0.11 0.14 0.16 -0.04 1.89 2.27 3kphA1 ILE 75 HG12 0.17 -0.07 0.03 -0.04 1.49 1.58 3kphA1 ILE 75 HG13 0.16 0.15 0.14 -0.04 1.21 1.62 3kphA1 ILE 75 HG23 0.04 -0.01 -0.04 -0.04 0.93 0.88 3kphA1 ILE 75 HD13 0.24 -0.01 -0.12 -0.04 0.88 0.95 3kphA1 PHE 76 H 0.15 0.64 -0.13 -0.55 8.34 8.45 3kphA1 PHE 76 HA -0.02 0.01 0.37 -0.75 4.62 4.23 3kphA1 PHE 76 HB2 -0.03 0.06 0.09 -0.04 3.15 3.24 3kphA1 PHE 76 HB3 -0.11 0.05 0.16 -0.04 3.06 3.12 3kphA1 PHE 76 HD2 -0.12 0.04 -0.14 -0.04 7.28 7.01 3kphA1 PHE 76 HE2 -0.67 -0.10 -0.25 -0.04 7.38 6.32 3kphA1 PHE 76 HZ -1.13 -0.01 -0.07 -0.04 7.32 6.07 3kphA1 ASN 77 H 0.11 0.67 -0.07 -0.55 8.53 8.70 3kphA1 ASN 77 HA -0.01 -0.04 0.37 -0.75 4.76 4.33 3kphA1 ASN 77 HB2 0.01 0.14 0.14 -0.04 2.88 3.13 3kphA1 ASN 77 HB3 0.00 -0.06 0.01 -0.04 2.79 2.70 3kphA1 ASN 77 HD21 -0.02 -0.08 -0.03 -0.04 7.03 6.86 3kphA1 ASN 77 HD22 -0.02 0.01 -0.06 -0.04 7.74 7.62 3kphA1 MET 78 H -0.01 0.63 -0.13 -0.55 8.47 8.41 3kphA1 MET 78 HA -0.02 -0.01 0.44 -0.75 4.52 4.17 3kphA1 MET 78 HB2 -0.01 0.17 0.17 -0.04 2.15 2.43 3kphA1 MET 78 HB3 -0.03 0.00 -0.07 -0.04 2.03 1.89 3kphA1 MET 78 HG2 -0.01 0.01 0.01 -0.04 2.63 2.60 3kphA1 MET 78 HG3 -0.01 -0.01 -0.01 -0.04 2.56 2.49 3kphA1 MET 78 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.04 3kphA1 MET 79 H -0.10 0.55 -0.19 -0.55 8.47 8.19 3kphA1 MET 79 HA -0.07 -0.01 0.40 -0.75 4.52 4.09 3kphA1 MET 79 HB2 -0.30 0.32 0.25 -0.04 2.15 2.38 3kphA1 MET 79 HB3 -0.44 -0.07 -0.02 -0.04 2.03 1.46 3kphA1 MET 79 HG2 -0.25 -0.06 -0.01 -0.04 2.63 2.27 3kphA1 MET 79 HG3 -0.14 0.11 0.08 -0.04 2.56 2.56 3kphA1 MET 79 HE3 -0.95 -0.02 -0.07 -0.04 2.10 1.02 3kphA1 PHE 80 H -0.07 0.41 -0.13 -0.55 8.34 7.99 3kphA1 PHE 80 HA -0.16 0.03 0.61 -0.75 4.62 4.34 3kphA1 PHE 80 HB2 -0.34 0.03 0.04 -0.04 3.15 2.83 3kphA1 PHE 80 HB3 -0.30 0.17 -0.01 -0.04 3.06 2.88 3kphA1 PHE 80 HD2 -0.73 0.12 0.04 -0.04 7.28 6.67 3kphA1 PHE 80 HE2 -0.67 -0.01 -0.01 -0.04 7.38 6.64 3kphA1 PHE 80 HZ -1.04 0.01 -0.02 -0.04 7.32 6.23 3kphA1 LEU 81 H -0.03 0.58 -0.15 -0.55 8.37 8.22 3kphA1 LEU 81 HA -0.02 0.02 0.49 -0.75 4.35 4.09 3kphA1 LEU 81 HB2 -0.02 0.08 0.14 -0.04 1.64 1.80 3kphA1 LEU 81 HB3 -0.03 0.08 0.26 -0.04 1.64 1.92 3kphA1 LEU 81 HG -0.01 -0.02 -0.00 -0.04 1.64 1.57 3kphA1 LEU 81 HD13 -0.02 -0.02 -0.17 -0.04 0.93 0.68 3kphA1 LEU 81 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 3kphA1 LYS 82 H -0.05 0.77 0.02 -0.55 8.42 8.60 3kphA1 LYS 82 HA -0.04 0.00 0.37 -0.75 4.32 3.89 3kphA1 LYS 82 HB2 -0.04 0.14 0.12 -0.04 1.87 2.05 3kphA1 LYS 82 HB3 -0.04 -0.06 0.03 -0.04 1.79 1.67 3kphA1 LYS 82 HG2 -0.03 -0.05 0.03 -0.04 1.46 1.37 3kphA1 LYS 82 HG3 -0.03 0.11 0.09 -0.04 1.46 1.59 3kphA1 LYS 82 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.61 3kphA1 LYS 82 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 3kphA1 LYS 82 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 3kphA1 LYS 82 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 3kphA1 LEU 83 H -0.19 0.34 -0.45 -0.55 8.37 7.52 3kphA1 LEU 83 HA -0.42 -0.00 0.46 -0.75 4.35 3.64 3kphA1 LEU 83 HB2 -0.70 0.23 0.17 -0.04 1.64 1.31 3kphA1 LEU 83 HB3 -0.46 0.09 0.20 -0.04 1.64 1.43 3kphA1 LEU 83 HG -1.28 -0.00 -0.01 -0.04 1.64 0.32 3kphA1 LEU 83 HD13 -1.01 -0.02 -0.14 -0.04 0.93 -0.28 3kphA1 LEU 83 HD23 -0.96 -0.03 0.02 -0.04 0.89 -0.12 3kphA1 SER 84 H -0.07 0.70 -0.06 -0.55 8.46 8.48 3kphA1 SER 84 HA 0.24 -0.04 0.34 -0.75 4.49 4.28 3kphA1 SER 84 HB2 0.34 -0.07 0.12 -0.04 3.95 4.30 3kphA1 SER 84 HB3 0.07 0.25 0.28 -0.04 3.93 4.49 3kphA1 VAL 85 H -0.02 0.38 -0.42 -0.55 8.24 7.63 3kphA1 VAL 85 HA 0.03 0.02 0.44 -0.75 4.13 3.86 3kphA1 VAL 85 HB -0.02 0.20 0.12 -0.04 2.12 2.37 3kphA1 VAL 85 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.81 3kphA1 VAL 85 HG23 0.00 0.03 0.02 -0.04 0.95 0.96 3kphA1 VAL 86 H -0.07 0.44 -0.10 -0.55 8.24 7.97 3kphA1 VAL 86 HA 0.04 -0.01 0.46 -0.75 4.13 3.87 3kphA1 VAL 86 HB -0.08 0.14 0.17 -0.04 2.12 2.31 3kphA1 VAL 86 HG13 0.17 -0.03 -0.04 -0.04 0.97 1.02 3kphA1 VAL 86 HG23 -0.03 0.05 0.06 -0.04 0.95 0.98 3kphA1 PHE 87 H 0.07 0.55 -0.26 -0.55 8.34 8.15 3kphA1 PHE 87 HA -0.05 -0.02 0.39 -0.75 4.62 4.19 3kphA1 PHE 87 HB2 -0.14 0.18 0.14 -0.04 3.15 3.29 3kphA1 PHE 87 HB3 -0.26 -0.05 -0.02 -0.04 3.06 2.69 3kphA1 PHE 87 HD2 -0.85 -0.04 -0.13 -0.04 7.28 6.22 3kphA1 PHE 87 HE2 -0.32 -0.04 -0.06 -0.04 7.38 6.92 3kphA1 PHE 87 HZ -0.09 -0.00 -0.04 -0.04 7.32 7.15 3kphA1 ASP 88 H 0.10 0.43 -0.24 -0.55 8.40 8.14 3kphA1 ASP 88 HA 0.03 -0.01 0.35 -0.75 4.63 4.25 3kphA1 ASP 88 HB2 0.03 0.15 0.15 -0.04 2.71 3.01 3kphA1 ASP 88 HB3 0.03 -0.06 0.02 -0.04 2.70 2.65 3kphA1 THR 89 H 0.04 0.38 -0.21 -0.55 8.28 7.93 3kphA1 THR 89 HA -0.00 0.02 0.35 -0.75 4.39 4.00 3kphA1 THR 89 HB 0.02 0.14 0.17 -0.04 4.32 4.62 3kphA1 THR 89 HG23 -0.01 -0.02 -0.17 -0.04 1.22 0.97 3kphA1 GLN 90 H 0.01 0.56 -0.06 -0.55 8.47 8.43 3kphA1 GLN 90 HA -0.14 -0.07 0.14 -0.75 4.36 3.54 3kphA1 GLN 90 HB2 -0.04 0.05 0.08 -0.04 2.15 2.20 3kphA1 GLN 90 HB3 -0.13 0.10 0.08 -0.04 2.02 2.03 3kphA1 GLN 90 HG2 -0.55 -0.01 -0.08 -0.04 2.40 1.71 3kphA1 GLN 90 HG3 -0.35 0.04 -0.13 -0.04 2.39 1.91 3kphA1 GLN 90 HE21 -0.77 -0.10 -0.06 -0.04 6.97 6.00 3kphA1 GLN 90 HE22 -1.18 0.07 -0.05 -0.04 7.69 6.49 3kphA1 ARG 91 H -0.06 0.79 -0.24 -0.55 8.46 8.39 3kphA1 ARG 91 HA -0.11 -0.02 0.40 -0.75 4.34 3.85 3kphA1 ARG 91 HB2 -0.03 0.18 0.17 -0.04 1.90 2.18 3kphA1 ARG 91 HB3 -0.05 -0.07 0.00 -0.04 1.80 1.64 3kphA1 ARG 91 HG2 -0.09 -0.08 0.02 -0.04 1.67 1.48 3kphA1 ARG 91 HG3 -0.15 -0.03 0.04 -0.04 1.67 1.50 3kphA1 ARG 91 HD2 -0.00 0.12 -0.53 -0.04 3.22 2.76 3kphA1 ARG 91 HD3 -0.01 -0.04 -0.05 -0.04 3.22 3.08 3kphA1 LYS 92 H -0.04 0.55 -0.18 -0.55 8.42 8.19 3kphA1 LYS 92 HA -0.04 0.15 0.96 -0.75 4.32 4.63 3kphA1 LYS 92 HB2 -0.02 -0.07 0.22 -0.04 1.87 1.95 3kphA1 LYS 92 HB3 -0.02 -0.03 0.05 -0.04 1.79 1.75 3kphA1 LYS 92 HG2 -0.02 0.30 0.14 -0.04 1.46 1.85 3kphA1 LYS 92 HG3 -0.02 -0.07 0.02 -0.04 1.46 1.35 3kphA1 LYS 92 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.58 3kphA1 LYS 92 HD3 -0.01 -0.06 0.04 -0.04 1.68 1.61 3kphA1 LYS 92 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 3kphA1 LYS 92 HE3 -0.00 0.14 0.02 -0.04 2.99 3.10 3kphA1 GLU 93 H -0.07 0.41 -0.25 -0.55 8.60 8.14 3kphA1 GLU 93 HA -0.04 0.04 0.57 -0.75 4.29 4.10 3kphA1 GLU 93 HB2 -0.06 0.19 -0.23 -0.04 2.09 1.96 3kphA1 GLU 93 HB3 -0.05 -0.20 0.15 -0.04 1.99 1.85 3kphA1 GLU 93 HG2 -0.03 0.21 -0.37 -0.04 2.34 2.11 3kphA1 GLU 93 HG3 -0.03 -0.09 -0.06 -0.04 2.34 2.12 3kphA1 ALA 94 H -0.08 0.21 0.07 -0.55 8.40 8.05 3kphA1 ALA 94 HA -0.16 0.04 0.32 -0.75 4.34 3.79 3kphA1 ALA 94 HB3 -0.09 0.05 -0.10 -0.04 1.41 1.22 3kphA1 ASN 95 H -0.06 0.02 -0.70 -0.55 8.53 7.24 3kphA1 ASN 95 HA -0.06 0.22 0.95 -0.75 4.76 5.12 3kphA1 ASN 95 HB2 -0.04 0.04 0.00 -0.04 2.88 2.84 3kphA1 ASN 95 HB3 -0.03 -0.10 0.15 -0.04 2.79 2.77 3kphA1 ASN 95 HD21 -0.03 0.14 0.11 -0.04 7.03 7.21 3kphA1 ASN 95 HD22 -0.04 -0.01 -0.03 -0.04 7.74 7.62 3kphA1 ASN 96 H -0.06 0.87 0.08 -0.55 8.53 8.87 3kphA1 ASN 96 HA -0.03 0.08 0.68 -0.75 4.76 4.74 3kphA1 ASN 96 HB2 -0.04 0.06 0.17 -0.04 2.88 3.03 3kphA1 ASN 96 HB3 -0.05 0.12 0.28 -0.04 2.79 3.10 3kphA1 ASN 96 HD21 -0.02 0.02 0.01 -0.04 7.03 7.01 3kphA1 ASN 96 HD22 -0.02 0.10 0.06 -0.04 7.74 7.83 3kphA1 VAL 97 H -0.03 0.37 0.15 -0.55 8.24 8.17 3kphA1 VAL 97 HA -0.03 0.08 0.30 -0.75 4.13 3.72 3kphA1 VAL 97 HB -0.02 0.04 0.05 -0.04 2.12 2.14 3kphA1 VAL 97 HG13 -0.01 0.00 0.12 -0.04 0.97 1.04 3kphA1 VAL 97 HG23 -0.00 0.01 -0.18 -0.04 0.95 0.74 3kphA1 GLU 98 H -0.01 0.14 -0.10 -0.55 8.60 8.08 3kphA1 GLU 98 HA -0.00 0.09 0.42 -0.75 4.29 4.05 3kphA1 GLU 98 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 3kphA1 GLU 98 HB3 -0.00 0.06 -0.02 -0.04 1.99 1.99 3kphA1 GLU 98 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.30 3kphA1 GLU 98 HG3 -0.00 0.06 0.02 -0.04 2.34 2.38 3kphA1 GLN 99 H -0.02 0.18 -0.40 -0.55 8.47 7.69 3kphA1 GLN 99 HA -0.01 0.08 0.50 -0.75 4.36 4.18 3kphA1 GLN 99 HB2 -0.02 -0.03 0.07 -0.04 2.15 2.12 3kphA1 GLN 99 HB3 -0.04 0.23 0.15 -0.04 2.02 2.32 3kphA1 GLN 99 HG2 -0.03 0.05 -0.08 -0.04 2.40 2.30 3kphA1 GLN 99 HG3 -0.04 0.00 -0.36 -0.04 2.39 1.95 3kphA1 GLN 99 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 3kphA1 GLN 99 HE22 0.00 -0.05 -0.02 -0.04 7.69 7.58 3kphA1 ILE 100 H -0.04 0.51 -0.03 -0.55 8.25 8.14 3kphA1 ILE 100 HA -0.08 0.05 0.37 -0.75 4.18 3.76 3kphA1 ILE 100 HB -0.04 0.05 0.10 -0.04 1.89 1.96 3kphA1 ILE 100 HG12 -0.25 0.02 -0.10 -0.04 1.49 1.12 3kphA1 ILE 100 HG13 -0.10 0.25 -0.19 -0.04 1.21 1.13 3kphA1 ILE 100 HG23 -0.11 -0.01 -0.18 -0.04 0.93 0.59 3kphA1 ILE 100 HD13 -0.12 0.01 -0.20 -0.04 0.88 0.54 3kphA1 LYS 101 H 0.01 0.62 -0.13 -0.55 8.42 8.36 3kphA1 LYS 101 HA 0.05 0.01 0.33 -0.75 4.32 3.96 3kphA1 LYS 101 HB2 0.01 0.15 0.11 -0.04 1.87 2.11 3kphA1 LYS 101 HB3 0.02 -0.02 0.00 -0.04 1.79 1.76 3kphA1 LYS 101 HG2 0.02 -0.06 0.03 -0.04 1.46 1.41 3kphA1 LYS 101 HG3 0.01 0.29 0.03 -0.04 1.46 1.75 3kphA1 LYS 101 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 3kphA1 LYS 101 HD3 0.02 0.01 -0.01 -0.04 1.68 1.65 3kphA1 LYS 101 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 3kphA1 LYS 101 HE3 0.00 -0.07 -0.11 -0.04 2.99 2.78 3kphA1 ARG 102 H 0.02 0.34 -0.36 -0.55 8.46 7.91 3kphA1 ARG 102 HA 0.02 0.02 0.43 -0.75 4.34 4.06 3kphA1 ARG 102 HB2 0.01 0.13 0.16 -0.04 1.90 2.16 3kphA1 ARG 102 HB3 0.01 -0.04 0.05 -0.04 1.80 1.77 3kphA1 ARG 102 HG2 0.01 -0.07 0.04 -0.04 1.67 1.62 3kphA1 ARG 102 HG3 0.01 0.51 0.23 -0.04 1.67 2.38 3kphA1 ARG 102 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 3kphA1 ARG 102 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.14 3kphA1 ASN 103 H 0.05 0.67 -0.10 -0.55 8.53 8.60 3kphA1 ASN 103 HA 0.07 -0.02 0.44 -0.75 4.76 4.49 3kphA1 ASN 103 HB2 0.12 0.14 0.23 -0.04 2.88 3.32 3kphA1 ASN 103 HB3 0.26 -0.05 0.01 -0.04 2.79 2.97 3kphA1 ASN 103 HD21 0.00 -0.06 -0.07 -0.04 7.03 6.86 3kphA1 ASN 103 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.63 3kphA1 ILE 104 H 0.13 0.65 -0.21 -0.55 8.25 8.28 3kphA1 ILE 104 HA 0.11 -0.02 0.40 -0.75 4.18 3.90 3kphA1 ILE 104 HB 0.09 0.24 0.15 -0.04 1.89 2.33 3kphA1 ILE 104 HG12 0.25 -0.06 0.00 -0.04 1.49 1.65 3kphA1 ILE 104 HG13 0.27 0.27 0.01 -0.04 1.21 1.71 3kphA1 ILE 104 HG23 0.06 -0.03 -0.09 -0.04 0.93 0.84 3kphA1 ILE 104 HD13 0.16 -0.03 -0.17 -0.04 0.88 0.81 3kphA1 ALA 105 H 0.05 0.38 -0.34 -0.55 8.40 7.95 3kphA1 ALA 105 HA 0.03 0.01 0.45 -0.75 4.34 4.07 3kphA1 ALA 105 HB3 0.02 0.05 0.13 -0.04 1.41 1.57 3kphA1 ILE 106 H 0.04 0.53 -0.07 -0.55 8.25 8.20 3kphA1 ILE 106 HA 0.01 0.01 0.47 -0.75 4.18 3.92 3kphA1 ILE 106 HB 0.03 0.14 0.23 -0.04 1.89 2.25 3kphA1 ILE 106 HG12 0.01 -0.04 0.02 -0.04 1.49 1.44 3kphA1 ILE 106 HG13 0.02 0.14 -0.01 -0.04 1.21 1.32 3kphA1 ILE 106 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.73 3kphA1 ILE 106 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.81 3kphA1 LEU 107 H 0.03 0.63 -0.09 -0.55 8.37 8.39 3kphA1 LEU 107 HA 0.05 0.02 0.43 -0.75 4.35 4.10 3kphA1 LEU 107 HB2 0.02 0.14 0.14 -0.04 1.64 1.90 3kphA1 LEU 107 HB3 0.11 -0.03 -0.05 -0.04 1.64 1.63 3kphA1 LEU 107 HG -0.37 -0.03 0.02 -0.04 1.64 1.22 3kphA1 LEU 107 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 3kphA1 LEU 107 HD23 -0.23 -0.00 -0.10 -0.04 0.89 0.51 3kphA1 ASP 108 H 0.03 0.42 -0.32 -0.55 8.40 7.98 3kphA1 ASP 108 HA -0.02 -0.00 0.42 -0.75 4.63 4.27 3kphA1 ASP 108 HB2 0.01 0.17 0.21 -0.04 2.71 3.06 3kphA1 ASP 108 HB3 -0.00 -0.04 -0.01 -0.04 2.70 2.61 3kphA1 GLU 109 H 0.00 0.39 -0.27 -0.55 8.60 8.18 3kphA1 GLU 109 HA -0.03 0.02 0.48 -0.75 4.29 4.01 3kphA1 GLU 109 HB2 -0.01 0.12 0.17 -0.04 2.09 2.34 3kphA1 GLU 109 HB3 -0.02 -0.07 0.06 -0.04 1.99 1.92 3kphA1 GLU 109 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.24 3kphA1 GLU 109 HG3 -0.00 0.47 0.11 -0.04 2.34 2.88 3kphA1 ILE 110 H 0.01 0.56 -0.15 -0.55 8.25 8.13 3kphA1 ILE 110 HA -0.03 0.01 0.45 -0.75 4.18 3.86 3kphA1 ILE 110 HB 0.21 0.13 0.19 -0.04 1.89 2.38 3kphA1 ILE 110 HG12 -0.00 -0.07 0.00 -0.04 1.49 1.38 3kphA1 ILE 110 HG13 0.01 0.37 0.07 -0.04 1.21 1.63 3kphA1 ILE 110 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.87 3kphA1 ILE 110 HD13 -0.04 -0.02 -0.16 -0.04 0.88 0.63 3kphA1 MET 111 H -0.09 0.57 -0.08 -0.55 8.47 8.32 3kphA1 MET 111 HA -0.34 0.01 0.43 -0.75 4.52 3.87 3kphA1 MET 111 HB2 -0.30 0.11 0.11 -0.04 2.15 2.03 3kphA1 MET 111 HB3 -0.92 -0.04 0.03 -0.04 2.03 1.07 3kphA1 MET 111 HG2 -0.67 -0.05 0.03 -0.04 2.63 1.90 3kphA1 MET 111 HG3 -0.14 0.31 0.11 -0.04 2.56 2.79 3kphA1 MET 111 HE3 -0.04 -0.00 -0.11 -0.04 2.10 1.91 3kphA1 ALA 112 H -0.10 0.45 -0.33 -0.55 8.40 7.88 3kphA1 ALA 112 HA -0.07 0.00 0.38 -0.75 4.34 3.90 3kphA1 ALA 112 HB3 -0.05 0.06 0.11 -0.04 1.41 1.49 3kphA1 LYS 113 H -0.07 0.46 -0.30 -0.55 8.42 7.95 3kphA1 LYS 113 HA -0.07 0.04 0.57 -0.75 4.32 4.11 3kphA1 LYS 113 HB2 -0.05 0.07 0.12 -0.04 1.87 1.96 3kphA1 LYS 113 HB3 -0.06 0.14 0.15 -0.04 1.79 1.98 3kphA1 LYS 113 HG2 -0.05 0.01 -0.01 -0.04 1.46 1.36 3kphA1 LYS 113 HG3 -0.06 -0.05 -0.15 -0.04 1.46 1.16 3kphA1 LYS 113 HD2 -0.09 -0.10 0.12 -0.04 1.69 1.59 3kphA1 LYS 113 HD3 -0.07 0.04 0.04 -0.04 1.68 1.65 3kphA1 LYS 113 HE2 -0.10 0.01 -0.00 -0.04 2.99 2.85 3kphA1 LYS 113 HE3 -0.07 0.02 -0.01 -0.04 2.99 2.89 3kphA1 ALA 114 H -0.09 0.51 -0.08 -0.55 8.40 8.18 3kphA1 ALA 114 HA -0.04 -0.01 0.43 -0.75 4.34 3.96 3kphA1 ALA 114 HB3 -0.08 0.05 0.11 -0.04 1.41 1.45 3kphA1 ASP 115 H -0.05 0.59 -0.17 -0.55 8.40 8.22 3kphA1 ASP 115 HA -0.05 0.01 0.37 -0.75 4.63 4.20 3kphA1 ASP 115 HB2 -0.02 0.15 0.10 -0.04 2.71 2.89 3kphA1 ASP 115 HB3 -0.02 -0.05 -0.01 -0.04 2.70 2.59 3kphA1 ASN 116 H -0.06 0.35 -0.36 -0.55 8.53 7.90 3kphA1 ASN 116 HA -0.06 0.01 0.43 -0.75 4.76 4.39 3kphA1 ASN 116 HB2 -0.06 0.05 0.16 -0.04 2.88 2.99 3kphA1 ASN 116 HB3 -0.08 0.16 0.27 -0.04 2.79 3.10 3kphA1 ASN 116 HD21 -0.18 -0.04 -0.09 -0.04 7.03 6.68 3kphA1 ASN 116 HD22 -0.14 0.06 -0.08 -0.04 7.74 7.54 3kphA1 ASP 117 H -0.09 0.76 -0.03 -0.55 8.40 8.50 3kphA1 ASP 117 HA -0.29 -0.02 0.44 -0.75 4.63 4.00 3kphA1 ASP 117 HB2 -0.03 0.14 0.21 -0.04 2.71 3.00 3kphA1 ASP 117 HB3 0.02 -0.08 0.03 -0.04 2.70 2.63 3kphA1 LEU 118 H -0.07 0.67 -0.12 -0.55 8.37 8.31 3kphA1 LEU 118 HA 0.03 -0.05 0.35 -0.75 4.35 3.92 3kphA1 LEU 118 HB2 -0.14 0.21 0.18 -0.04 1.64 1.85 3kphA1 LEU 118 HB3 -0.25 0.04 -0.02 -0.04 1.64 1.36 3kphA1 LEU 118 HG -0.66 -0.05 0.03 -0.04 1.64 0.92 3kphA1 LEU 118 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.84 3kphA1 LEU 118 HD23 -0.48 0.00 -0.04 -0.04 0.89 0.32 3kphA1 SER 119 H -0.10 0.48 -0.34 -0.55 8.46 7.96 3kphA1 SER 119 HA -0.09 0.00 0.50 -0.75 4.49 4.14 3kphA1 SER 119 HB2 -0.06 0.15 0.18 -0.04 3.95 4.18 3kphA1 SER 119 HB3 -0.06 -0.07 -0.01 -0.04 3.93 3.75 3kphA1 TYR 120 H -0.06 0.69 0.05 -0.55 8.29 8.42 3kphA1 TYR 120 HA -0.16 0.01 0.36 -0.75 4.56 4.02 3kphA1 TYR 120 HB2 -0.27 0.03 0.12 -0.04 3.06 2.90 3kphA1 TYR 120 HB3 -0.60 0.07 0.21 -0.04 2.98 2.62 3kphA1 TYR 120 HD2 -0.66 -0.00 -0.06 -0.04 7.15 6.39 3kphA1 TYR 120 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.76 3kphA1 PHE 121 H -0.24 0.62 -0.12 -0.55 8.34 8.04 3kphA1 PHE 121 HA -0.22 0.03 0.41 -0.75 4.62 4.08 3kphA1 PHE 121 HB2 -0.03 0.11 0.10 -0.04 3.15 3.29 3kphA1 PHE 121 HB3 -0.08 -0.09 -0.02 -0.04 3.06 2.82 3kphA1 PHE 121 HD2 0.04 0.01 -0.06 -0.04 7.28 7.23 3kphA1 PHE 121 HE2 0.10 -0.00 -0.02 -0.04 7.38 7.42 3kphA1 PHE 121 HZ 0.02 -0.00 -0.00 -0.04 7.32 7.30 3kphA1 ILE 122 H 0.01 0.52 -0.10 -0.55 8.25 8.13 3kphA1 ILE 122 HA -0.14 -0.04 0.37 -0.75 4.18 3.62 3kphA1 ILE 122 HB -0.04 0.14 0.17 -0.04 1.89 2.12 3kphA1 ILE 122 HG12 0.17 -0.12 0.05 -0.04 1.49 1.55 3kphA1 ILE 122 HG13 0.04 0.22 0.18 -0.04 1.21 1.61 3kphA1 ILE 122 HG23 0.06 -0.03 -0.13 -0.04 0.93 0.79 3kphA1 ILE 122 HD13 0.06 -0.02 0.00 -0.04 0.88 0.88 3kphA1 SER 123 H -0.15 0.62 -0.37 -0.55 8.46 8.02 3kphA1 SER 123 HA -0.07 0.03 0.69 -0.75 4.49 4.38 3kphA1 SER 123 HB2 -0.08 -0.07 0.13 -0.04 3.95 3.89 3kphA1 SER 123 HB3 -0.09 0.01 0.07 -0.04 3.93 3.88 3kphA1 GLN 124 H -0.27 0.45 -0.17 -0.55 8.47 7.93 3kphA1 GLN 124 HA -0.22 0.07 0.68 -0.75 4.36 4.15 3kphA1 GLN 124 HB2 -0.25 0.08 0.19 -0.04 2.15 2.12 3kphA1 GLN 124 HB3 -0.19 -0.08 0.12 -0.04 2.02 1.82 3kphA1 GLN 124 HG2 -1.19 0.50 0.08 -0.04 2.40 1.75 3kphA1 GLN 124 HG3 -1.14 -0.11 -0.03 -0.04 2.39 1.08 3kphA1 GLN 124 HE21 -0.17 -0.04 -0.02 -0.04 6.97 6.71 3kphA1 GLN 124 HE22 -0.49 0.05 -0.07 -0.04 7.69 7.14 3kphA1 ASN 125 H -0.25 0.28 -0.38 -0.55 8.53 7.63 3kphA1 ASN 125 HA -0.16 0.21 0.86 -0.75 4.76 4.92 3kphA1 ASN 125 HB2 -1.04 0.11 0.10 -0.04 2.88 2.00 3kphA1 ASN 125 HB3 -1.14 -0.10 0.22 -0.04 2.79 1.73 3kphA1 ASN 125 HD21 -0.13 -0.02 0.02 -0.04 7.03 6.85 3kphA1 ASN 125 HD22 -0.12 -0.02 0.07 -0.04 7.74 7.63 3kphA1 LYS 126 H -0.06 0.30 -0.46 -0.55 8.42 7.65 3kphA1 LYS 126 HA 0.01 0.11 0.42 -0.75 4.32 4.10 3kphA1 LYS 126 HB2 0.07 -0.04 -0.09 -0.04 1.87 1.77 3kphA1 LYS 126 HB3 0.04 0.00 -0.02 -0.04 1.79 1.77 3kphA1 LYS 126 HG2 -0.00 0.06 -0.01 -0.04 1.46 1.46 3kphA1 LYS 126 HG3 -0.00 0.03 -0.19 -0.04 1.46 1.25 3kphA1 LYS 126 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.61 3kphA1 LYS 126 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 3kphA1 LYS 126 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 3kphA1 LYS 126 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 3kphA1 ASN 127 H 0.17 0.33 0.33 -0.55 8.53 8.82 3kphA1 ASN 127 HA 0.10 0.11 0.79 -0.75 4.76 5.00 3kphA1 ASN 127 HB2 0.10 0.07 0.10 -0.04 2.88 3.11 3kphA1 ASN 127 HB3 0.06 -0.07 0.21 -0.04 2.79 2.95 3kphA1 ASN 127 HD21 0.05 0.03 0.02 -0.04 7.03 7.09 3kphA1 ASN 127 HD22 0.09 0.06 0.07 -0.04 7.74 7.92 3kphA1 PHE 128 H 0.39 0.31 -0.42 -0.55 8.34 8.06 3kphA1 PHE 128 HA 0.08 0.06 0.47 -0.75 4.62 4.48 3kphA1 PHE 128 HB2 0.04 0.25 0.08 -0.04 3.15 3.47 3kphA1 PHE 128 HB3 0.07 -0.02 -0.01 -0.04 3.06 3.06 3kphA1 PHE 128 HD2 0.07 0.01 0.02 -0.04 7.28 7.34 3kphA1 PHE 128 HE2 0.06 -0.01 0.02 -0.04 7.38 7.41 3kphA1 PHE 128 HZ 0.05 0.00 0.04 -0.04 7.32 7.37 3kphA1 GLN 129 H 0.17 0.24 -0.15 -0.55 8.47 8.18 3kphA1 GLN 129 HA 0.12 0.11 0.42 -0.75 4.36 4.26 3kphA1 GLN 129 HB2 0.05 0.08 0.07 -0.04 2.15 2.31 3kphA1 GLN 129 HB3 0.07 -0.01 0.08 -0.04 2.02 2.13 3kphA1 GLN 129 HG2 0.03 0.05 -0.01 -0.04 2.40 2.43 3kphA1 GLN 129 HG3 0.08 -0.03 -0.13 -0.04 2.39 2.27 3kphA1 GLN 129 HE21 -0.17 0.02 -0.01 -0.04 6.97 6.77 3kphA1 GLN 129 HE22 -0.04 0.03 -0.01 -0.04 7.69 7.62 3kphA1 GLU 130 H 0.10 0.12 -0.19 -0.55 8.60 8.09 3kphA1 GLU 130 HA 0.08 0.04 0.36 -0.75 4.29 4.02 3kphA1 GLU 130 HB2 0.05 0.03 0.13 -0.04 2.09 2.26 3kphA1 GLU 130 HB3 0.06 0.11 0.16 -0.04 1.99 2.27 3kphA1 GLU 130 HG2 0.03 -0.04 -0.25 -0.04 2.34 2.04 3kphA1 GLU 130 HG3 0.03 0.01 0.03 -0.04 2.34 2.37 3kphA1 LEU 131 H 0.07 0.65 -0.10 -0.55 8.37 8.43 3kphA1 LEU 131 HA -0.00 -0.03 0.43 -0.75 4.35 3.98 3kphA1 LEU 131 HB2 -0.07 0.10 0.12 -0.04 1.64 1.75 3kphA1 LEU 131 HB3 -0.07 -0.04 0.03 -0.04 1.64 1.52 3kphA1 LEU 131 HG -0.01 0.15 0.11 -0.04 1.64 1.85 3kphA1 LEU 131 HD13 -0.16 -0.01 -0.03 -0.04 0.93 0.69 3kphA1 LEU 131 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.81 3kphA1 TRP 132 H 0.25 0.49 -0.30 -0.55 7.97 7.87 3kphA1 TRP 132 HA -0.05 0.00 0.44 -0.75 4.62 4.26 3kphA1 TRP 132 HB2 0.02 0.02 0.14 -0.04 3.23 3.37 3kphA1 TRP 132 HB3 0.03 0.16 0.28 -0.04 3.23 3.65 3kphA1 TRP 132 HD1 0.01 -0.01 -0.16 -0.04 7.22 7.02 3kphA1 TRP 132 HE1 0.01 -0.01 -0.04 -0.04 10.20 10.11 3kphA1 TRP 132 HE3 -0.05 -0.03 0.03 -0.04 7.59 7.50 3kphA1 TRP 132 HZ2 -0.03 -0.01 -0.00 -0.04 7.44 7.36 3kphA1 TRP 132 HZ3 -0.37 0.14 0.08 -0.04 7.13 6.93 3kphA1 TRP 132 HH2 -0.22 0.03 0.05 -0.04 7.19 7.00 3kphA1 ASP 133 H 0.29 0.65 0.03 -0.55 8.40 8.82 3kphA1 ASP 133 HA 0.10 0.01 0.42 -0.75 4.63 4.40 3kphA1 ASP 133 HB2 0.08 0.12 0.20 -0.04 2.71 3.06 3kphA1 ASP 133 HB3 0.06 -0.05 0.05 -0.04 2.70 2.72 3kphA1 LYS 134 H -0.00 0.64 -0.12 -0.55 8.42 8.39 3kphA1 LYS 134 HA -0.08 -0.03 0.40 -0.75 4.32 3.85 3kphA1 LYS 134 HB2 -0.04 -0.01 0.11 -0.04 1.87 1.90 3kphA1 LYS 134 HB3 -0.05 0.14 0.17 -0.04 1.79 2.00 3kphA1 LYS 134 HG2 -0.06 -0.11 -0.00 -0.04 1.46 1.24 3kphA1 LYS 134 HG3 -0.12 0.05 -0.27 -0.04 1.46 1.07 3kphA1 LYS 134 HD2 -0.15 -0.03 0.03 -0.04 1.69 1.49 3kphA1 LYS 134 HD3 -0.14 -0.05 0.18 -0.04 1.68 1.63 3kphA1 LYS 134 HE2 -0.06 0.03 0.04 -0.04 2.99 2.95 3kphA1 LYS 134 HE3 -0.05 0.05 0.05 -0.04 2.99 3.01 3kphA1 ALA 135 H -0.15 0.65 -0.12 -0.55 8.40 8.23 3kphA1 ALA 135 HA -0.21 -0.03 0.48 -0.75 4.34 3.82 3kphA1 ALA 135 HB3 -0.26 0.02 0.12 -0.04 1.41 1.25 3kphA1 VAL 136 H -0.35 0.62 -0.13 -0.55 8.24 7.84 3kphA1 VAL 136 HA -0.32 0.00 0.45 -0.75 4.13 3.52 3kphA1 VAL 136 HB -0.18 0.17 0.27 -0.04 2.12 2.34 3kphA1 VAL 136 HG13 -0.11 -0.03 -0.07 -0.04 0.97 0.72 3kphA1 VAL 136 HG23 -0.67 0.07 0.04 -0.04 0.95 0.35 3kphA1 LYS 137 H -0.14 0.79 0.10 -0.55 8.42 8.61 3kphA1 LYS 137 HA -0.08 -0.00 0.41 -0.75 4.32 3.89 3kphA1 LYS 137 HB2 -0.06 0.00 0.10 -0.04 1.87 1.86 3kphA1 LYS 137 HB3 -0.11 0.06 0.19 -0.04 1.79 1.89 3kphA1 LYS 137 HG2 -0.09 -0.00 -0.29 -0.04 1.46 1.04 3kphA1 LYS 137 HG3 -0.05 -0.02 0.03 -0.04 1.46 1.38 3kphA1 LYS 137 HD2 -0.04 -0.01 -0.00 -0.04 1.69 1.60 3kphA1 LYS 137 HD3 -0.06 -0.03 -0.01 -0.04 1.68 1.54 3kphA1 LYS 137 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 3kphA1 LYS 137 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.92 3kphA1 LEU 138 H -0.23 0.70 -0.05 -0.55 8.37 8.25 3kphA1 LEU 138 HA -0.38 0.01 0.47 -0.75 4.35 3.70 3kphA1 LEU 138 HB2 -0.39 0.09 0.13 -0.04 1.64 1.43 3kphA1 LEU 138 HB3 -1.03 -0.03 0.03 -0.04 1.64 0.57 3kphA1 LEU 138 HG -0.31 0.17 0.10 -0.04 1.64 1.56 3kphA1 LEU 138 HD13 -0.45 -0.03 -0.00 -0.04 0.93 0.40 3kphA1 LEU 138 HD23 -0.63 -0.02 0.02 -0.04 0.89 0.21 3kphA1 THR 139 H -0.20 0.53 -0.25 -0.55 8.28 7.81 3kphA1 THR 139 HA -0.09 -0.00 0.42 -0.75 4.39 3.97 3kphA1 THR 139 HB -0.14 0.07 0.17 -0.04 4.32 4.38 3kphA1 THR 139 HG23 -0.09 -0.03 -0.02 -0.04 1.22 1.04 3kphA1 LYS 140 H -0.10 0.68 0.00 -0.55 8.42 8.45 3kphA1 LYS 140 HA -0.04 -0.01 0.40 -0.75 4.32 3.93 3kphA1 LYS 140 HB2 -0.06 0.19 0.24 -0.04 1.87 2.20 3kphA1 LYS 140 HB3 -0.02 -0.04 0.01 -0.04 1.79 1.69 3kphA1 LYS 140 HG2 -0.03 -0.04 0.06 -0.04 1.46 1.41 3kphA1 LYS 140 HG3 -0.06 0.03 0.08 -0.04 1.46 1.47 3kphA1 LYS 140 HD2 -0.05 0.00 -0.07 -0.04 1.69 1.53 3kphA1 LYS 140 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.62 3kphA1 LYS 140 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 3kphA1 LYS 140 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 3kphA1 GLU 141 H -0.03 0.47 -0.24 -0.55 8.60 8.26 3kphA1 GLU 141 HA 0.04 -0.03 0.41 -0.75 4.29 3.96 3kphA1 GLU 141 HB2 0.06 0.15 0.20 -0.04 2.09 2.46 3kphA1 GLU 141 HB3 0.28 -0.05 0.03 -0.04 1.99 2.21 3kphA1 GLU 141 HG2 0.06 -0.05 0.08 -0.04 2.34 2.38 3kphA1 GLU 141 HG3 0.01 0.10 0.09 -0.04 2.34 2.49 3kphA1 MET 142 H 0.06 0.46 -0.27 -0.55 8.47 8.17 3kphA1 MET 142 HA 0.13 -0.04 0.43 -0.75 4.52 4.29 3kphA1 MET 142 HB2 0.03 0.17 0.17 -0.04 2.15 2.48 3kphA1 MET 142 HB3 0.06 -0.09 0.06 -0.04 2.03 2.02 3kphA1 MET 142 HG2 0.40 -0.06 0.00 -0.04 2.63 2.93 3kphA1 MET 142 HG3 0.13 0.36 0.04 -0.04 2.56 3.05 3kphA1 MET 142 HE3 0.06 -0.01 -0.04 -0.04 2.10 2.06 3kphA1 LYS 143 H 0.02 0.57 -0.35 -0.55 8.42 8.09 3kphA1 LYS 143 HA -0.00 -0.02 0.39 -0.75 4.32 3.93 3kphA1 LYS 143 HB2 -0.01 0.13 0.22 -0.04 1.87 2.18 3kphA1 LYS 143 HB3 -0.00 -0.02 0.10 -0.04 1.79 1.83 3kphA1 LYS 143 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.40 3kphA1 LYS 143 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 3kphA1 LYS 143 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 3kphA1 LYS 143 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 3kphA1 LYS 143 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.94 3kphA1 LYS 143 HE3 -0.01 0.15 0.10 -0.04 2.99 3.18 3kphA1 ILE 144 H 0.01 0.24 -0.09 -0.55 8.25 7.87 3kphA1 ILE 144 HA -0.00 0.03 0.46 -0.75 4.18 3.91 3kphA1 ILE 144 HB 0.01 0.07 0.19 -0.04 1.89 2.12 3kphA1 ILE 144 HG12 0.00 -0.02 0.03 -0.04 1.49 1.46 3kphA1 ILE 144 HG13 0.01 0.04 0.12 -0.04 1.21 1.33 3kphA1 ILE 144 HG23 -0.00 -0.01 -0.03 -0.04 0.93 0.85 3kphA1 ILE 144 HD13 0.01 -0.01 0.03 -0.04 0.88 0.86 3kphA1 LYS 145 H 0.01 0.56 0.08 -0.55 8.42 8.52 3kphA1 LYS 145 HA -0.04 0.02 0.35 -0.75 4.32 3.89 3kphA1 LYS 145 HB2 -0.02 -0.03 0.10 -0.04 1.87 1.88 3kphA1 LYS 145 HB3 -0.11 -0.01 0.01 -0.04 1.79 1.63 3kphA1 LYS 145 HG2 -0.00 0.05 0.10 -0.04 1.46 1.57 3kphA1 LYS 145 HG3 -0.10 -0.05 -0.06 -0.04 1.46 1.21 3kphA1 LYS 145 HD2 -0.20 0.02 0.04 -0.04 1.69 1.51 3kphA1 LYS 145 HD3 -0.08 -0.02 0.03 -0.04 1.68 1.57 3kphA1 LYS 145 HE2 -0.33 0.04 0.01 -0.04 2.99 2.67 3kphA1 LYS 145 HE3 -0.14 -0.01 0.04 -0.04 2.99 2.84 3kphA1 LEU 146 H -0.00 0.64 -0.21 -0.55 8.37 8.25 3kphA1 LEU 146 HA -0.03 0.12 0.63 -0.75 4.35 4.32 3kphA1 LEU 146 HB2 -0.00 0.38 0.15 -0.04 1.64 2.12 3kphA1 LEU 146 HB3 -0.01 -0.15 0.04 -0.04 1.64 1.48 3kphA1 LEU 146 HG -0.02 -0.09 0.03 -0.04 1.64 1.51 3kphA1 LEU 146 HD13 -0.03 0.03 -0.16 -0.04 0.93 0.72 3kphA1 LEU 146 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 3kphA1 LYS 147 H -0.01 0.40 -0.40 -0.55 8.42 7.85 3kphA1 LYS 147 HA -0.01 -0.13 0.38 -0.75 4.32 3.81 3kphA1 LYS 147 HB2 -0.01 0.14 0.23 -0.04 1.87 2.19 3kphA1 LYS 147 HB3 -0.01 0.06 0.15 -0.04 1.79 1.96 3kphA1 LYS 147 HG2 -0.01 -0.02 -0.18 -0.04 1.46 1.21 3kphA1 LYS 147 HG3 -0.01 -0.06 0.05 -0.04 1.46 1.40 3kphA1 LYS 147 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 3kphA1 LYS 147 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.56 3kphA1 LYS 147 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.92 3kphA1 LYS 147 HE3 -0.01 0.12 0.07 -0.04 2.99 3.13 3kphA1 GLY 148 H -0.01 0.03 0.27 -0.55 8.43 8.17 3kphA1 GLY 148 HA2 -0.01 -0.09 0.42 -0.51 4.01 3.82 3kphA1 GLY 148 HA3 -0.01 0.06 0.44 -0.51 4.01 3.99 3kphA1 GLN 149 H -0.01 0.29 0.09 -0.55 8.47 8.28 3kphA1 GLN 149 HA -0.02 0.21 0.79 -0.75 4.36 4.58 3kphA1 GLN 149 HB2 -0.02 -0.08 0.06 -0.04 2.15 2.07 3kphA1 GLN 149 HB3 -0.03 -0.07 0.09 -0.04 2.02 1.96 3kphA1 GLN 149 HG2 -0.02 0.06 -0.50 -0.04 2.40 1.90 3kphA1 GLN 149 HG3 -0.03 -0.03 0.05 -0.04 2.39 2.33 3kphA1 GLN 149 HE21 -0.02 -0.15 -0.07 -0.04 6.97 6.68 3kphA1 GLN 149 HE22 -0.02 0.43 -0.31 -0.04 7.69 7.75 3kphA1 LYS 150 H -0.01 -0.03 -0.03 -0.55 8.42 7.79 3kphA1 LYS 150 HA -0.01 -0.00 0.31 -0.75 4.32 3.86 3kphA1 LYS 150 HB2 -0.01 -0.00 -0.15 -0.04 1.87 1.67 3kphA1 LYS 150 HB3 -0.01 0.07 0.10 -0.04 1.79 1.91 3kphA1 LYS 150 HG2 -0.01 -0.01 -0.00 -0.04 1.46 1.40 3kphA1 LYS 150 HG3 -0.01 0.01 -0.02 -0.04 1.46 1.40 3kphA1 LYS 150 HD2 -0.01 -0.01 0.06 -0.04 1.69 1.69 3kphA1 LYS 150 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.63 3kphA1 LYS 150 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 3kphA1 LYS 150 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 3kphA1 LEU 151 H -0.01 0.02 -0.14 -0.55 8.37 7.69 3kphA1 LEU 151 HA -0.01 0.11 0.48 -0.75 4.35 4.18 3kphA1 LEU 151 HB2 -0.01 0.06 0.02 -0.04 1.64 1.66 3kphA1 LEU 151 HB3 -0.01 -0.03 0.08 -0.04 1.64 1.64 3kphA1 LEU 151 HG -0.01 -0.03 -0.35 -0.04 1.64 1.21 3kphA1 LEU 151 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 3kphA1 LEU 151 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 3kphA1 ASP 152 H -0.01 0.15 0.01 -0.55 8.40 8.01 3kphA1 ASP 152 HA -0.00 0.08 0.59 -0.75 4.63 4.54 3kphA1 ASP 152 HB2 -0.00 0.10 -0.48 -0.04 2.71 2.28 3kphA1 ASP 152 HB3 -0.00 0.00 0.12 -0.04 2.70 2.78 3kphA1 LEU 153 H -0.00 0.27 0.06 -0.55 8.37 8.16 3kphA1 LEU 153 HA 0.00 0.15 0.70 -0.75 4.35 4.44 3kphA1 LEU 153 HB2 0.00 -0.05 -0.05 -0.04 1.64 1.50 3kphA1 LEU 153 HB3 0.01 0.01 -0.04 -0.04 1.64 1.57 3kphA1 LEU 153 HG 0.00 -0.02 -0.05 -0.04 1.64 1.53 3kphA1 LEU 153 HD13 0.00 0.07 0.15 -0.04 0.93 1.11 3kphA1 LEU 153 HD23 -0.00 0.02 -0.38 -0.04 0.89 0.48 3kphA1 ARG 154 H 0.01 0.20 0.16 -0.55 8.46 8.27 3kphA1 ARG 154 HA 0.00 0.17 0.88 -0.75 4.34 4.64 3kphA1 ARG 154 HB2 0.00 0.01 0.13 -0.04 1.90 2.00 3kphA1 ARG 154 HB3 0.01 0.00 -0.05 -0.04 1.80 1.71 3kphA1 ARG 154 HG2 0.00 0.03 -0.01 -0.04 1.67 1.64 3kphA1 ARG 154 HG3 0.00 0.01 0.02 -0.04 1.67 1.66 3kphA1 ARG 154 HD2 0.00 -0.07 -0.47 -0.04 3.22 2.64 3kphA1 ARG 154 HD3 0.00 0.02 -0.11 -0.04 3.22 3.10 3kphA1 ASP 155 H 0.01 0.23 0.11 -0.55 8.40 8.20 3kphA1 ASP 155 HA 0.01 0.08 0.37 -0.75 4.63 4.34 3kphA1 ASP 155 HB2 0.02 0.85 0.72 -0.04 2.71 4.26 3kphA1 ASP 155 HB3 0.02 -0.43 -0.08 -0.04 2.70 2.17 3kphA1 GLY 156 H 0.02 0.23 0.18 -0.55 8.43 8.31 3kphA1 GLY 156 HA2 0.02 0.18 0.64 -0.51 4.01 4.33 3kphA1 GLY 156 HA3 0.02 0.12 0.33 -0.51 4.01 3.98 3kphA1 GLU 157 H 0.03 0.02 -0.04 -0.55 8.60 8.07 3kphA1 GLU 157 HA 0.08 0.13 0.34 -0.75 4.29 4.08 3kphA1 GLU 157 HB2 0.04 -0.07 0.14 -0.04 2.09 2.16 3kphA1 GLU 157 HB3 0.06 0.10 -0.03 -0.04 1.99 2.08 3kphA1 GLU 157 HG2 0.04 -0.02 0.04 -0.04 2.34 2.37 3kphA1 GLU 157 HG3 0.04 0.05 0.05 -0.04 2.34 2.44 3kphA1 VAL 158 H 0.04 0.12 -0.18 -0.55 8.24 7.66 3kphA1 VAL 158 HA 0.03 0.07 0.24 -0.75 4.13 3.72 3kphA1 VAL 158 HB 0.02 0.09 -0.25 -0.04 2.12 1.93 3kphA1 VAL 158 HG13 0.01 0.01 -0.17 -0.04 0.97 0.78 3kphA1 VAL 158 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.83 3kphA1 ALA 159 H 0.02 0.25 -0.59 -0.55 8.40 7.55 3kphA1 ALA 159 HA 0.01 0.05 0.38 -0.75 4.34 4.02 3kphA1 ALA 159 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 3kphA1 ILE 160 H 0.06 0.79 0.00 -0.55 8.25 8.55 3kphA1 ILE 160 HA 0.06 0.01 0.50 -0.75 4.18 3.99 3kphA1 ILE 160 HB 0.10 0.18 0.16 -0.04 1.89 2.30 3kphA1 ILE 160 HG12 0.13 -0.01 -0.01 -0.04 1.49 1.57 3kphA1 ILE 160 HG13 0.15 -0.05 0.05 -0.04 1.21 1.32 3kphA1 ILE 160 HG23 0.33 -0.01 -0.14 -0.04 0.93 1.07 3kphA1 ILE 160 HD13 0.04 -0.00 -0.02 -0.04 0.88 0.86 3kphA1 ASN 161 H 0.08 0.83 -0.09 -0.55 8.53 8.80 3kphA1 ASN 161 HA -0.08 -0.01 0.37 -0.75 4.76 4.28 3kphA1 ASN 161 HB2 0.04 0.08 0.07 -0.04 2.88 3.03 3kphA1 ASN 161 HB3 -0.00 -0.00 -0.10 -0.04 2.79 2.64 3kphA1 ASN 161 HD21 0.14 -0.02 -0.12 -0.04 7.03 6.99 3kphA1 ASN 161 HD22 0.09 -0.09 -0.42 -0.04 7.74 7.28 3kphA1 LYS 162 H -0.01 0.56 -0.25 -0.55 8.42 8.16 3kphA1 LYS 162 HA -0.07 0.02 0.37 -0.75 4.32 3.89 3kphA1 LYS 162 HB2 -0.01 0.10 0.13 -0.04 1.87 2.04 3kphA1 LYS 162 HB3 -0.00 0.10 0.09 -0.04 1.79 1.94 3kphA1 LYS 162 HG2 -0.02 -0.02 -0.03 -0.04 1.46 1.36 3kphA1 LYS 162 HG3 -0.03 -0.03 -0.10 -0.04 1.46 1.26 3kphA1 LYS 162 HD2 -0.06 -0.04 0.03 -0.04 1.69 1.58 3kphA1 LYS 162 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 3kphA1 LYS 162 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 3kphA1 LYS 162 HE3 -0.06 0.02 -0.05 -0.04 2.99 2.86 3kphA1 VAL 163 H -0.00 0.39 -0.19 -0.55 8.24 7.89 3kphA1 VAL 163 HA 0.17 0.02 0.37 -0.75 4.13 3.94 3kphA1 VAL 163 HB 0.03 0.13 0.15 -0.04 2.12 2.39 3kphA1 VAL 163 HG13 0.06 -0.03 -0.09 -0.04 0.97 0.88 3kphA1 VAL 163 HG23 0.04 0.05 0.04 -0.04 0.95 1.04 3kphA1 ARG 164 H -0.19 0.51 -0.25 -0.55 8.46 7.98 3kphA1 ARG 164 HA -0.26 -0.02 0.33 -0.75 4.34 3.63 3kphA1 ARG 164 HB2 -1.13 -0.05 0.07 -0.04 1.90 0.74 3kphA1 ARG 164 HB3 -0.78 0.13 0.20 -0.04 1.80 1.30 3kphA1 ARG 164 HG2 -1.60 -0.05 -0.01 -0.04 1.67 -0.03 3kphA1 ARG 164 HG3 -0.60 0.08 -0.30 -0.04 1.67 0.81 3kphA1 ARG 164 HD2 -0.54 -0.06 -0.06 -0.04 3.22 2.52 3kphA1 ARG 164 HD3 -1.54 -0.01 -0.00 -0.04 3.22 1.62 3kphA1 GLU 165 H -0.23 0.65 -0.06 -0.55 8.60 8.42 3kphA1 GLU 165 HA -0.19 -0.02 0.38 -0.75 4.29 3.70 3kphA1 GLU 165 HB2 -0.14 -0.07 0.08 -0.04 2.09 1.93 3kphA1 GLU 165 HB3 -0.13 0.09 0.19 -0.04 1.99 2.11 3kphA1 GLU 165 HG2 -0.14 0.05 -0.35 -0.04 2.34 1.86 3kphA1 GLU 165 HG3 -0.11 -0.05 0.03 -0.04 2.34 2.16 3kphA1 LEU 166 H -0.18 0.37 -0.38 -0.55 8.37 7.63 3kphA1 LEU 166 HA -0.35 0.17 0.86 -0.75 4.35 4.28 3kphA1 LEU 166 HB2 -0.56 0.02 0.08 -0.04 1.64 1.14 3kphA1 LEU 166 HB3 -1.11 -0.06 0.00 -0.04 1.64 0.43 3kphA1 LEU 166 HG -0.16 0.14 -0.05 -0.04 1.64 1.53 3kphA1 LEU 166 HD13 -0.13 -0.02 -0.07 -0.04 0.93 0.67 3kphA1 LEU 166 HD23 -0.20 0.00 -0.13 -0.04 0.89 0.53 3kphA1 PHE 167 H -0.06 0.66 0.05 -0.55 8.34 8.44 3kphA1 PHE 167 HA -0.06 0.20 0.98 -0.75 4.62 4.98 3kphA1 PHE 167 HB2 -0.06 0.04 0.13 -0.04 3.15 3.21 3kphA1 PHE 167 HB3 -0.05 -0.16 0.22 -0.04 3.06 3.03 3kphA1 PHE 167 HD2 -0.06 0.08 0.05 -0.04 7.28 7.31 3kphA1 PHE 167 HE2 -0.05 -0.01 -0.04 -0.04 7.38 7.25 3kphA1 PHE 167 HZ -0.05 0.03 -0.12 -0.04 7.32 7.15 3kphA1 GLY 168 H -0.11 0.37 -0.16 -0.55 8.43 7.99 3kphA1 GLY 168 HA2 -0.11 -0.01 0.31 -0.51 4.01 3.69 3kphA1 GLY 168 HA3 -0.11 0.07 0.31 -0.51 4.01 3.77 3kphA1 SER 169 H -0.00 0.02 -0.76 -0.55 8.46 7.17 3kphA1 SER 169 HA -0.01 0.17 0.67 -0.75 4.49 4.57 3kphA1 SER 169 HB2 -0.00 -0.03 0.04 -0.04 3.95 3.92 3kphA1 SER 169 HB3 -0.02 0.02 -0.02 -0.04 3.93 3.87 3kphA1 ASP 170 H 0.07 0.80 0.03 -0.55 8.40 8.75 3kphA1 ASP 170 HA 0.03 0.04 0.50 -0.75 4.63 4.45 3kphA1 ASP 170 HB2 0.07 0.08 0.17 -0.04 2.71 2.99 3kphA1 ASP 170 HB3 0.05 0.04 0.16 -0.04 2.70 2.91 3kphA1 LYS 171 H 0.01 0.16 0.22 -0.55 8.42 8.25 3kphA1 LYS 171 HA 0.01 0.15 0.40 -0.75 4.32 4.13 3kphA1 LYS 171 HB2 0.00 0.09 0.17 -0.04 1.87 2.09 3kphA1 LYS 171 HB3 0.00 -0.07 0.18 -0.04 1.79 1.87 3kphA1 LYS 171 HG2 0.01 -0.03 -0.33 -0.04 1.46 1.07 3kphA1 LYS 171 HG3 0.00 0.04 0.03 -0.04 1.46 1.49 3kphA1 LYS 171 HD2 0.00 0.04 0.01 -0.04 1.69 1.70 3kphA1 LYS 171 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.57 3kphA1 LYS 171 HE2 0.01 -0.03 -0.09 -0.04 2.99 2.84 3kphA1 LYS 171 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 3kphA1 ASN 172 H 0.00 0.09 -0.11 -0.55 8.53 7.97 3kphA1 ASN 172 HA 0.03 0.12 0.53 -0.75 4.76 4.69 3kphA1 ASN 172 HB2 -0.02 -0.00 0.08 -0.04 2.88 2.89 3kphA1 ASN 172 HB3 -0.00 0.05 -0.03 -0.04 2.79 2.77 3kphA1 ASN 172 HD21 0.01 0.03 -0.02 -0.04 7.03 7.00 3kphA1 ASN 172 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 3kphA1 VAL 173 H 0.02 0.13 -0.13 -0.55 8.24 7.70 3kphA1 VAL 173 HA 0.08 0.05 0.41 -0.75 4.13 3.91 3kphA1 VAL 173 HB 0.01 -0.02 0.01 -0.04 2.12 2.08 3kphA1 VAL 173 HG13 0.05 0.02 -0.02 -0.04 0.97 0.98 3kphA1 VAL 173 HG23 0.04 0.03 -0.21 -0.04 0.95 0.77 3kphA1 LYS 174 H 0.07 0.29 -0.64 -0.55 8.42 7.59 3kphA1 LYS 174 HA 0.15 0.09 0.39 -0.75 4.32 4.19 3kphA1 LYS 174 HB2 0.05 0.46 0.05 -0.04 1.87 2.39 3kphA1 LYS 174 HB3 0.05 -0.03 0.08 -0.04 1.79 1.86 3kphA1 LYS 174 HG2 0.03 -0.12 -0.02 -0.04 1.46 1.32 3kphA1 LYS 174 HG3 0.04 0.21 0.04 -0.04 1.46 1.71 3kphA1 LYS 174 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.56 3kphA1 LYS 174 HD3 0.00 0.10 -0.15 -0.04 1.68 1.58 3kphA1 LYS 174 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 3kphA1 LYS 174 HE3 -0.04 -0.05 -0.03 -0.04 2.99 2.83 3kphA1 GLU 175 H 0.10 0.48 0.03 -0.55 8.60 8.67 3kphA1 GLU 175 HA 0.23 0.01 0.42 -0.75 4.29 4.20 3kphA1 GLU 175 HB2 0.08 0.06 0.15 -0.04 2.09 2.35 3kphA1 GLU 175 HB3 0.10 -0.05 0.08 -0.04 1.99 2.08 3kphA1 GLU 175 HG2 0.06 -0.04 0.09 -0.04 2.34 2.40 3kphA1 GLU 175 HG3 0.05 0.43 0.24 -0.04 2.34 3.03 3kphA1 LEU 176 H 0.16 0.52 -0.25 -0.55 8.37 8.25 3kphA1 LEU 176 HA 0.21 0.00 0.37 -0.75 4.35 4.18 3kphA1 LEU 176 HB2 0.11 0.00 0.07 -0.04 1.64 1.78 3kphA1 LEU 176 HB3 0.17 0.07 0.10 -0.04 1.64 1.95 3kphA1 LEU 176 HG 0.14 -0.05 -0.01 -0.04 1.64 1.68 3kphA1 LEU 176 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.91 3kphA1 LEU 176 HD23 0.25 0.00 -0.27 -0.04 0.89 0.83 3kphA1 TRP 177 H 0.41 0.57 -0.24 -0.55 7.97 8.16 3kphA1 TRP 177 HA 0.08 -0.02 0.44 -0.75 4.62 4.36 3kphA1 TRP 177 HB2 0.08 0.11 0.16 -0.04 3.23 3.53 3kphA1 TRP 177 HB3 0.12 0.11 0.17 -0.04 3.23 3.60 3kphA1 TRP 177 HD1 0.12 0.03 -0.08 -0.04 7.22 7.24 3kphA1 TRP 177 HE1 0.06 -0.00 -0.02 -0.04 10.20 10.19 3kphA1 TRP 177 HE3 0.04 0.00 -0.03 -0.04 7.59 7.56 3kphA1 TRP 177 HZ2 0.02 0.01 -0.02 -0.04 7.44 7.41 3kphA1 TRP 177 HZ3 0.02 -0.04 -0.14 -0.04 7.13 6.93 3kphA1 TRP 177 HH2 0.01 -0.03 -0.04 -0.04 7.19 7.09 3kphA1 TRP 178 H 0.48 0.63 -0.10 -0.55 7.97 8.43 3kphA1 TRP 178 HA -0.03 0.02 0.45 -0.75 4.62 4.30 3kphA1 TRP 178 HB2 0.10 0.06 0.11 -0.04 3.23 3.46 3kphA1 TRP 178 HB3 0.10 0.05 0.23 -0.04 3.23 3.57 3kphA1 TRP 178 HD1 0.06 0.00 -0.00 -0.04 7.22 7.24 3kphA1 TRP 178 HE1 0.05 -0.00 -0.03 -0.04 10.20 10.17 3kphA1 TRP 178 HE3 0.00 0.02 0.04 -0.04 7.59 7.61 3kphA1 TRP 178 HZ2 0.03 0.00 -0.02 -0.04 7.44 7.41 3kphA1 TRP 178 HZ3 -0.02 0.00 -0.01 -0.04 7.13 7.06 3kphA1 TRP 178 HH2 0.00 -0.02 -0.01 -0.04 7.19 7.12 3kphA1 PHE 179 H 0.36 0.62 0.05 -0.55 8.34 8.82 3kphA1 PHE 179 HA -0.36 -0.02 0.39 -0.75 4.62 3.88 3kphA1 PHE 179 HB2 0.04 0.02 0.15 -0.04 3.15 3.33 3kphA1 PHE 179 HB3 0.00 0.09 0.11 -0.04 3.06 3.22 3kphA1 PHE 179 HD2 -0.07 0.00 0.01 -0.04 7.28 7.18 3kphA1 PHE 179 HE2 -0.02 0.00 -0.00 -0.04 7.38 7.32 3kphA1 PHE 179 HZ -0.01 0.01 -0.00 -0.04 7.32 7.28 3kphA1 ARG 180 H 0.00 0.49 -0.41 -0.55 8.46 7.99 3kphA1 ARG 180 HA -0.29 -0.02 0.43 -0.75 4.34 3.71 3kphA1 ARG 180 HB2 -0.04 0.08 0.13 -0.04 1.90 2.03 3kphA1 ARG 180 HB3 -0.25 0.10 0.21 -0.04 1.80 1.81 3kphA1 ARG 180 HG2 -0.33 -0.03 -0.28 -0.04 1.67 0.99 3kphA1 ARG 180 HG3 -0.15 -0.06 0.00 -0.04 1.67 1.41 3kphA1 ARG 180 HD2 0.06 0.02 -0.05 -0.04 3.22 3.20 3kphA1 ARG 180 HD3 -0.30 0.02 -0.04 -0.04 3.22 2.86 3kphA1 SER 181 H -0.46 0.70 -0.03 -0.55 8.46 8.12 3kphA1 SER 181 HA -0.45 -0.04 0.37 -0.75 4.49 3.62 3kphA1 SER 181 HB2 -0.37 -0.08 0.07 -0.04 3.95 3.52 3kphA1 SER 181 HB3 -0.69 0.07 0.18 -0.04 3.93 3.45 3kphA1 LEU 182 H -0.57 0.51 -0.22 -0.55 8.37 7.54 3kphA1 LEU 182 HA -0.82 -0.01 0.49 -0.75 4.35 3.26 3kphA1 LEU 182 HB2 -0.62 0.13 0.14 -0.04 1.64 1.25 3kphA1 LEU 182 HB3 -0.53 -0.02 -0.01 -0.04 1.64 1.03 3kphA1 LEU 182 HG -1.02 -0.07 0.02 -0.04 1.64 0.53 3kphA1 LEU 182 HD13 -1.04 0.05 -0.04 -0.04 0.93 -0.15 3kphA1 LEU 182 HD23 -0.93 0.00 -0.04 -0.04 0.89 -0.12 3kphA1 LEU 183 H -0.47 0.60 -0.04 -0.55 8.37 7.91 3kphA1 LEU 183 HA -0.21 -0.01 0.38 -0.75 4.35 3.75 3kphA1 LEU 183 HB2 -0.38 0.12 0.23 -0.04 1.64 1.56 3kphA1 LEU 183 HB3 -0.28 -0.06 0.03 -0.04 1.64 1.29 3kphA1 LEU 183 HG -1.07 0.26 0.15 -0.04 1.64 0.93 3kphA1 LEU 183 HD13 -0.76 -0.02 -0.02 -0.04 0.93 0.09 3kphA1 LEU 183 HD23 -0.37 -0.03 0.02 -0.04 0.89 0.47 3kphA1 VAL 184 H -0.25 0.69 -0.07 -0.55 8.24 8.05 3kphA1 VAL 184 HA -0.06 0.00 0.41 -0.75 4.13 3.73 3kphA1 VAL 184 HB -0.14 0.10 0.08 -0.04 2.12 2.11 3kphA1 VAL 184 HG13 0.14 -0.02 -0.04 -0.04 0.97 1.01 3kphA1 VAL 184 HG23 -0.15 0.10 0.03 -0.04 0.95 0.88 3kphA1 LYS 185 H -0.22 0.54 -0.19 -0.55 8.42 8.00 3kphA1 LYS 185 HA 0.00 -0.00 0.45 -0.75 4.32 4.01 3kphA1 LYS 185 HB2 -0.45 0.13 0.21 -0.04 1.87 1.72 3kphA1 LYS 185 HB3 -0.12 -0.12 0.04 -0.04 1.79 1.55 3kphA1 LYS 185 HG2 -0.15 -0.07 0.06 -0.04 1.46 1.26 3kphA1 LYS 185 HG3 -0.27 0.39 0.15 -0.04 1.46 1.69 3kphA1 LYS 185 HD2 -0.34 -0.03 -0.02 -0.04 1.69 1.26 3kphA1 LYS 185 HD3 -0.14 -0.07 0.01 -0.04 1.68 1.44 3kphA1 LYS 185 HE2 -0.11 -0.03 -0.01 -0.04 2.99 2.80 3kphA1 LYS 185 HE3 -0.12 -0.01 0.01 -0.04 2.99 2.83 3kphA1 GLY 186 H -0.04 0.65 -0.18 -0.55 8.43 8.31 3kphA1 GLY 186 HA2 0.30 -0.04 0.39 -0.51 4.01 4.14 3kphA1 GLY 186 HA3 0.17 0.09 0.31 -0.51 4.01 4.07 3kphA1 VAL 187 H 0.00 0.50 -0.11 -0.55 8.24 8.09 3kphA1 VAL 187 HA -0.02 0.06 0.55 -0.75 4.13 3.96 3kphA1 VAL 187 HB -0.08 0.04 0.10 -0.04 2.12 2.14 3kphA1 VAL 187 HG13 -0.17 0.05 -0.01 -0.04 0.97 0.80 3kphA1 VAL 187 HG23 -0.11 -0.02 0.03 -0.04 0.95 0.81 3kphA1 TYR 188 H 0.16 0.45 -0.19 -0.55 8.29 8.16 3kphA1 TYR 188 HA 0.02 0.08 0.56 -0.75 4.56 4.46 3kphA1 TYR 188 HB2 -0.01 0.15 0.20 -0.04 3.06 3.36 3kphA1 TYR 188 HB3 0.02 -0.03 -0.02 -0.04 2.98 2.90 3kphA1 TYR 188 HD2 -0.02 0.12 0.02 -0.04 7.15 7.23 3kphA1 TYR 188 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.75 3kphA1 LEU 189 H 0.17 0.53 -0.08 -0.55 8.37 8.45 3kphA1 LEU 189 HA 0.18 0.07 0.52 -0.75 4.35 4.37 3kphA1 LEU 189 HB2 0.21 -0.07 0.06 -0.04 1.64 1.80 3kphA1 LEU 189 HB3 0.17 0.09 0.11 -0.04 1.64 1.97 3kphA1 LEU 189 HG 0.12 0.13 0.08 -0.04 1.64 1.93 3kphA1 LEU 189 HD13 0.17 0.01 -0.32 -0.04 0.93 0.75 3kphA1 LEU 189 HD23 0.18 -0.02 -0.08 -0.04 0.89 0.93 3kphA1 ILE 190 H 0.11 0.48 -0.16 -0.55 8.25 8.13 3kphA1 ILE 190 HA 0.26 -0.01 0.38 -0.75 4.18 4.06 3kphA1 ILE 190 HB 0.04 0.20 0.19 -0.04 1.89 2.28 3kphA1 ILE 190 HG12 -0.02 0.01 0.03 -0.04 1.49 1.46 3kphA1 ILE 190 HG13 0.11 -0.04 0.06 -0.04 1.21 1.29 3kphA1 ILE 190 HG23 0.11 0.00 -0.18 -0.04 0.93 0.83 3kphA1 ILE 190 HD13 -0.22 0.01 -0.01 -0.04 0.88 0.62 3kphA1 LYS 191 H 0.11 0.31 -0.53 -0.55 8.42 7.76 3kphA1 LYS 191 HA 0.12 0.01 0.34 -0.75 4.32 4.05 3kphA1 LYS 191 HB2 -0.01 0.06 0.13 -0.04 1.87 2.00 3kphA1 LYS 191 HB3 0.07 0.15 0.16 -0.04 1.79 2.13 3kphA1 LYS 191 HG2 0.07 0.01 -0.29 -0.04 1.46 1.21 3kphA1 LYS 191 HG3 0.02 -0.04 -0.01 -0.04 1.46 1.39 3kphA1 LYS 191 HD2 -0.07 -0.04 -0.01 -0.04 1.69 1.53 3kphA1 LYS 191 HD3 0.03 0.02 0.00 -0.04 1.68 1.69 3kphA1 LYS 191 HE2 0.05 0.03 -0.08 -0.04 2.99 2.95 3kphA1 LYS 191 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 3kphA1 ARG 192 H 0.17 0.44 -0.18 -0.55 8.46 8.33 3kphA1 ARG 192 HA 0.10 0.05 0.33 -0.75 4.34 4.06 3kphA1 ARG 192 HB2 0.16 0.07 0.21 -0.04 1.90 2.29 3kphA1 ARG 192 HB3 0.10 -0.05 -0.05 -0.04 1.80 1.76 3kphA1 ARG 192 HG2 0.09 -0.01 0.02 -0.04 1.67 1.73 3kphA1 ARG 192 HG3 0.15 0.14 0.08 -0.04 1.67 2.00 3kphA1 ARG 192 HD2 0.13 -0.07 -0.06 -0.04 3.22 3.18 3kphA1 ARG 192 HD3 0.08 -0.03 -0.02 -0.04 3.22 3.21 3kphA1 TYR 193 H 0.30 0.78 -0.11 -0.55 8.29 8.71 3kphA1 TYR 193 HA -0.02 -0.23 0.37 -0.75 4.56 3.93 3kphA1 TYR 193 HB2 0.27 -0.03 0.11 -0.04 3.06 3.36 3kphA1 TYR 193 HB3 0.23 0.31 0.23 -0.04 2.98 3.70 3kphA1 TYR 193 HD2 -0.12 -0.04 0.03 -0.04 7.15 6.98 3kphA1 TYR 193 HE2 -0.20 -0.02 0.01 -0.04 6.85 6.60 3kphA1 TYR 194 H 0.39 0.60 -0.18 -0.55 8.29 8.55 3kphA1 TYR 194 HA -0.17 -0.01 0.51 -0.75 4.56 4.14 3kphA1 TYR 194 HB2 0.06 0.12 0.12 -0.04 3.06 3.33 3kphA1 TYR 194 HB3 0.01 -0.04 0.16 -0.04 2.98 3.07 3kphA1 TYR 194 HD2 0.16 0.12 0.07 -0.04 7.15 7.45 3kphA1 TYR 194 HE2 0.17 -0.02 0.01 -0.04 6.85 6.97 3kphA1 GLU 195 H 0.04 0.63 -0.74 -0.55 8.60 7.99 3kphA1 GLU 195 HA 0.02 0.08 0.85 -0.75 4.29 4.48 3kphA1 GLU 195 HB2 0.05 0.09 0.14 -0.04 2.09 2.33 3kphA1 GLU 195 HB3 0.03 -0.06 0.21 -0.04 1.99 2.12 3kphA1 GLU 195 HG2 0.04 -0.06 0.05 -0.04 2.34 2.32 3kphA1 GLU 195 HG3 0.07 0.06 -0.14 -0.04 2.34 2.29 3kphA1 GLY 196 H -0.13 0.17 -0.27 -0.55 8.43 7.66 3kphA1 GLY 196 HA2 -0.15 -0.09 0.39 -0.51 4.01 3.65 3kphA1 GLY 196 HA3 -0.07 0.03 0.44 -0.51 4.01 3.90 3kphA1 ASP 197 H -0.14 0.01 0.06 -0.55 8.40 7.78 3kphA1 ASP 197 HA -0.04 0.15 0.63 -0.75 4.63 4.61 3kphA1 ASP 197 HB2 -0.00 0.16 -0.49 -0.04 2.71 2.34 3kphA1 ASP 197 HB3 0.00 -0.14 -0.03 -0.04 2.70 2.50 3kphA1 ILE 198 H -0.04 0.11 0.14 -0.55 8.25 7.91 3kphA1 ILE 198 HA -0.12 -0.03 0.40 -0.75 4.18 3.68 3kphA1 ILE 198 HB -0.10 0.01 -0.05 -0.04 1.89 1.72 3kphA1 ILE 198 HG12 -0.06 0.10 0.07 -0.04 1.49 1.57 3kphA1 ILE 198 HG13 -0.11 -0.28 0.20 -0.04 1.21 0.98 3kphA1 ILE 198 HG23 -0.07 0.12 -0.05 -0.04 0.93 0.89 3kphA1 ILE 198 HD13 -0.12 0.01 0.11 -0.04 0.88 0.83 3kphA1 GLU 199 H -0.12 0.16 0.17 -0.55 8.60 8.27 3kphA1 GLU 199 HA -0.06 0.04 0.32 -0.75 4.29 3.84 3kphA1 GLU 199 HB2 -0.04 0.53 -0.08 -0.04 2.09 2.45 3kphA1 GLU 199 HB3 -0.03 -0.02 0.11 -0.04 1.99 2.01 3kphA1 GLU 199 HG2 -0.04 -0.07 0.04 -0.04 2.34 2.23 3kphA1 GLU 199 HG3 -0.03 0.07 -0.05 -0.04 2.34 2.29 3kphA1 LEU 200 H -0.15 -0.16 -0.95 -0.55 8.37 6.56 3kphA1 LEU 200 HA -0.02 0.16 0.28 -0.75 4.35 4.01 3kphA1 LEU 200 HB2 -0.41 -0.04 -0.03 -0.04 1.64 1.12 3kphA1 LEU 200 HB3 0.02 0.00 -0.06 -0.04 1.64 1.56 3kphA1 LEU 200 HG -0.04 0.13 -0.15 -0.04 1.64 1.54 3kphA1 LEU 200 HD13 0.12 0.01 -0.04 -0.04 0.93 0.98 3kphA1 LEU 200 HD23 0.06 0.02 -0.06 -0.04 0.89 0.87 3kphA1 ALA 201 H -0.26 0.01 -0.25 -0.55 8.40 7.36 3kphA1 ALA 201 HA 0.07 0.12 0.09 -0.75 4.34 3.86 3kphA1 ALA 201 HB3 -0.08 0.03 0.01 -0.04 1.41 1.32 3kphA1 THR 202 H -0.02 0.21 -1.20 -0.55 8.28 6.73 3kphA1 THR 202 HA 0.03 0.14 0.76 -0.75 4.39 4.57 3kphA1 THR 202 HB 0.01 -0.01 0.16 -0.04 4.32 4.44 3kphA1 THR 202 HG23 0.00 -0.01 -0.17 -0.04 1.22 1.00 3kphA1 THR 203 H 0.05 0.45 0.07 -0.55 8.28 8.30 3kphA1 THR 203 HA 0.03 0.22 0.85 -0.75 4.39 4.73 3kphA1 THR 203 HB 0.04 -0.02 0.13 -0.04 4.32 4.43 3kphA1 THR 203 HG23 0.02 -0.00 -0.01 -0.04 1.22 1.18 3kphA1 SER 204 H 0.07 0.24 -0.01 -0.55 8.46 8.21 3kphA1 SER 204 HA 0.06 0.16 0.39 -0.75 4.49 4.35 3kphA1 SER 204 HB2 0.11 -0.09 0.13 -0.04 3.95 4.06 3kphA1 SER 204 HB3 0.07 0.37 0.04 -0.04 3.93 4.37 3kphA1 ASP 205 H 0.09 0.24 0.14 -0.55 8.40 8.33 3kphA1 ASP 205 HA 0.06 0.15 0.42 -0.75 4.63 4.51 3kphA1 ASP 205 HB2 0.12 0.02 0.01 -0.04 2.71 2.82 3kphA1 ASP 205 HB3 0.08 0.07 0.09 -0.04 2.70 2.90 3kphA1 PHE 206 H 0.21 0.05 -0.21 -0.55 8.34 7.84 3kphA1 PHE 206 HA -0.02 0.14 0.41 -0.75 4.62 4.40 3kphA1 PHE 206 HB2 -0.04 0.02 0.06 -0.04 3.15 3.16 3kphA1 PHE 206 HB3 -0.02 -0.05 0.03 -0.04 3.06 2.98 3kphA1 PHE 206 HD2 -0.07 -0.01 -0.10 -0.04 7.28 7.06 3kphA1 PHE 206 HE2 -0.12 -0.00 -0.09 -0.04 7.38 7.13 3kphA1 PHE 206 HZ -0.15 0.02 -0.08 -0.04 7.32 7.08 3kphA1 ALA 207 H 0.17 0.05 -0.22 -0.55 8.40 7.85 3kphA1 ALA 207 HA -0.06 0.07 0.31 -0.75 4.34 3.90 3kphA1 ALA 207 HB3 0.20 0.00 -0.03 -0.04 1.41 1.54 3kphA1 LYS 208 H 0.06 0.38 -0.33 -0.55 8.42 7.97 3kphA1 LYS 208 HA 0.08 0.13 0.47 -0.75 4.32 4.25 3kphA1 LYS 208 HB2 0.03 0.03 0.14 -0.04 1.87 2.03 3kphA1 LYS 208 HB3 0.03 -0.03 0.06 -0.04 1.79 1.81 3kphA1 LYS 208 HG2 0.04 0.67 0.29 -0.04 1.46 2.41 3kphA1 LYS 208 HG3 0.06 0.28 0.07 -0.04 1.46 1.83 3kphA1 LYS 208 HD2 0.04 -0.08 -0.04 -0.04 1.69 1.57 3kphA1 LYS 208 HD3 0.03 0.01 0.02 -0.04 1.68 1.69 3kphA1 LYS 208 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 3kphA1 LYS 208 HE3 0.04 -0.15 -0.29 -0.04 2.99 2.55 3kphA1 ALA 209 H -0.04 0.43 -0.17 -0.55 8.40 8.07 3kphA1 ALA 209 HA -0.05 0.05 0.45 -0.75 4.34 4.05 3kphA1 ALA 209 HB3 -0.08 0.01 0.13 -0.04 1.41 1.43 3kphA1 VAL 210 H -0.28 0.38 -0.28 -0.55 8.24 7.50 3kphA1 VAL 210 HA -0.38 0.05 0.45 -0.75 4.13 3.49 3kphA1 VAL 210 HB -0.55 0.03 0.11 -0.04 2.12 1.67 3kphA1 VAL 210 HG13 -0.89 -0.02 -0.13 -0.04 0.97 -0.11 3kphA1 VAL 210 HG23 -0.88 0.03 -0.03 -0.04 0.95 0.03 3kphA1 PHE 211 H -0.03 0.42 -0.24 -0.55 8.34 7.93 3kphA1 PHE 211 HA -0.13 0.17 0.85 -0.75 4.62 4.76 3kphA1 PHE 211 HB2 -0.08 0.11 0.10 -0.04 3.15 3.24 3kphA1 PHE 211 HB3 -0.08 -0.08 0.14 -0.04 3.06 2.99 3kphA1 PHE 211 HD2 -0.18 0.16 -0.03 -0.04 7.28 7.20 3kphA1 PHE 211 HE2 -0.65 -0.02 -0.08 -0.04 7.38 6.60 3kphA1 PHE 211 HZ -0.21 0.01 -0.10 -0.04 7.32 6.97 3kphA1 GLU 212 H -0.02 0.30 -0.32 -0.55 8.60 8.01 3kphA1 GLU 212 HA 0.03 0.14 0.61 -0.75 4.29 4.31 3kphA1 GLU 212 HB2 -0.01 0.08 0.12 -0.04 2.09 2.24 3kphA1 GLU 212 HB3 0.00 -0.06 0.07 -0.04 1.99 1.96 3kphA1 GLU 212 HG2 0.02 -0.06 -0.00 -0.04 2.34 2.25 3kphA1 GLU 212 HG3 0.04 0.06 -0.02 -0.04 2.34 2.38