============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 6 1.000 38.199 52.392 -1.510 -99.200 -91.000 HIS 7 0.900 35.384 44.353 1.910 -99.200 -91.000 PHE 15 1.000 30.946 43.347 0.017 -99.200 -91.000 PHE 22 1.000 30.999 41.613 -11.103 -99.200 -91.000 HIS 26 0.900 30.060 40.131 -15.007 -99.200 -91.000 TYR 60 0.840 20.887 52.792 7.855 -99.200 -91.000 TYR 71 0.840 33.080 63.048 -2.069 -99.200 -91.000 TRP 74 1.040 22.549 55.048 -5.791 -99.200 -91.000 TRP6 74 1.020 23.052 52.851 -5.059 -99.200 -91.000 TYR 75 0.840 21.043 55.933 2.484 -99.200 -91.000 PHE 78 1.000 24.758 45.162 2.080 -99.200 -91.000 TYR 87 0.840 24.120 27.106 23.578 -99.200 -91.000 TYR 93 0.840 23.199 24.767 34.913 -99.200 -91.000 TRP 102 1.040 18.057 35.593 26.998 -99.200 -91.000 TRP6 102 1.020 19.466 37.335 27.753 -99.200 -91.000 TYR 103 0.840 15.290 36.562 31.644 -99.200 -91.000 TYR 113 0.840 27.142 36.883 32.880 -99.200 -91.000 PHE 115 1.000 30.328 42.095 29.887 -99.200 -91.000 TYR 125 0.840 28.877 50.679 21.765 -99.200 -91.000 TYR 137 0.840 10.592 40.050 24.117 -99.200 -91.000 TYR 138 0.840 13.126 37.957 27.696 -99.200 -91.000 TYR 144 0.840 22.811 46.845 32.846 -99.200 -91.000 HIS 167 0.900 25.863 57.279 33.806 -99.200 -91.000 TYR 201 0.840 25.250 29.883 28.451 -99.200 -91.000 TYR 203 0.840 25.542 39.175 26.985 -99.200 -91.000 TYR 205 0.840 28.602 42.329 16.555 -99.200 -91.000 HIS 212 0.900 35.319 32.200 16.314 -99.200 -91.000 PHE 214 1.000 32.301 29.903 19.635 -99.200 -91.000 TYR 216 0.840 23.145 31.451 16.460 -99.200 -91.000 TYR 230 0.840 10.826 44.922 16.779 -99.200 -91.000 TYR 234 0.840 16.772 47.434 17.999 -99.200 -91.000 TYR 254 0.840 27.127 44.428 7.583 -99.200 -91.000 PHE 271 1.000 30.803 43.348 -5.978 -99.200 -91.000 PHE 284 1.000 26.323 40.068 2.806 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k6vA1 GLU 41 HA 0.01 -0.05 0.18 -0.75 4.29 3.67 3k6vA1 GLU 41 HB2 0.01 -0.07 0.04 -0.04 2.09 2.03 3k6vA1 GLU 41 HB3 0.01 -0.00 0.04 -0.04 1.99 1.99 3k6vA1 GLU 41 HG2 0.02 0.04 -0.14 -0.04 2.34 2.22 3k6vA1 GLU 41 HG3 0.03 -0.05 -0.25 -0.04 2.34 2.03 3k6vA1 VAL 42 H 0.01 0.11 0.12 -0.55 8.24 7.94 3k6vA1 VAL 42 HA 0.01 0.33 1.04 -0.75 4.13 4.77 3k6vA1 VAL 42 HB -0.00 -0.07 0.08 -0.04 2.12 2.09 3k6vA1 VAL 42 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 3k6vA1 VAL 42 HG23 0.01 0.02 -0.10 -0.04 0.95 0.83 3k6vA1 LEU 43 H -0.01 0.64 0.20 -0.55 8.37 8.65 3k6vA1 LEU 43 HA -0.07 0.08 0.87 -0.75 4.35 4.47 3k6vA1 LEU 43 HB2 -0.02 0.04 -0.15 -0.04 1.64 1.47 3k6vA1 LEU 43 HB3 -0.11 -0.02 0.04 -0.04 1.64 1.51 3k6vA1 LEU 43 HG -0.31 -0.01 -0.31 -0.04 1.64 0.96 3k6vA1 LEU 43 HD13 -0.12 -0.00 -0.19 -0.04 0.93 0.58 3k6vA1 LEU 43 HD23 -0.74 0.01 -0.15 -0.04 0.89 -0.04 3k6vA1 THR 44 H -0.12 0.10 0.12 -0.55 8.28 7.84 3k6vA1 THR 44 HA -0.07 0.37 0.91 -0.75 4.39 4.85 3k6vA1 THR 44 HB -0.19 -0.21 0.24 -0.04 4.32 4.12 3k6vA1 THR 44 HG23 -0.19 0.06 -0.02 -0.04 1.22 1.03 3k6vA1 VAL 45 H -0.02 0.70 0.27 -0.55 8.24 8.65 3k6vA1 VAL 45 HA -0.10 0.16 1.05 -0.75 4.13 4.49 3k6vA1 VAL 45 HB 0.06 -0.03 0.00 -0.04 2.12 2.11 3k6vA1 VAL 45 HG13 0.29 -0.01 -0.26 -0.04 0.97 0.96 3k6vA1 VAL 45 HG23 -0.55 0.01 -0.32 -0.04 0.95 0.06 3k6vA1 PHE 46 H 0.01 0.67 0.35 -0.55 8.34 8.81 3k6vA1 PHE 46 HA -0.06 0.23 1.04 -0.75 4.62 5.06 3k6vA1 PHE 46 HB2 -0.02 -0.02 0.22 -0.04 3.15 3.29 3k6vA1 PHE 46 HB3 -0.05 -0.04 0.03 -0.04 3.06 2.96 3k6vA1 PHE 46 HD2 -0.05 0.08 -0.17 -0.04 7.28 7.10 3k6vA1 PHE 46 HE2 -0.04 0.02 -0.23 -0.04 7.38 7.08 3k6vA1 PHE 46 HZ -0.03 0.02 -0.19 -0.04 7.32 7.08 3k6vA1 HIS 47 H -0.21 0.67 0.28 -0.55 8.41 8.61 3k6vA1 HIS 47 HA -0.01 0.23 0.97 -0.75 4.63 5.07 3k6vA1 HIS 47 HB2 -0.53 -0.03 0.02 -0.04 3.26 2.68 3k6vA1 HIS 47 HB3 -0.21 0.01 -0.24 -0.04 3.20 2.72 3k6vA1 HIS 47 HD2 0.16 0.02 -0.23 -0.04 6.97 6.87 3k6vA1 HIS 47 HE1 -0.01 -0.05 -0.18 -0.04 7.75 7.46 3k6vA1 ALA 48 H 0.07 0.43 0.22 -0.55 8.40 8.57 3k6vA1 ALA 48 HA 0.00 0.28 0.59 -0.75 4.34 4.45 3k6vA1 ALA 48 HB3 0.11 -0.06 0.15 -0.04 1.41 1.56 3k6vA1 GLY 49 H 0.00 0.35 0.26 -0.55 8.43 8.50 3k6vA1 GLY 49 HA2 0.02 0.11 0.39 -0.51 4.01 4.03 3k6vA1 GLY 49 HA3 0.02 0.03 0.30 -0.51 4.01 3.84 3k6vA1 SER 50 H 0.07 0.02 -0.18 -0.55 8.46 7.82 3k6vA1 SER 50 HA 0.05 0.12 0.36 -0.75 4.49 4.27 3k6vA1 SER 50 HB2 0.11 0.08 0.10 -0.04 3.95 4.19 3k6vA1 SER 50 HB3 0.07 -0.05 0.09 -0.04 3.93 4.00 3k6vA1 LEU 51 H 0.05 0.38 -0.65 -0.55 8.37 7.61 3k6vA1 LEU 51 HA -0.14 0.19 0.68 -0.75 4.35 4.33 3k6vA1 LEU 51 HB2 -0.26 0.18 -0.04 -0.04 1.64 1.48 3k6vA1 LEU 51 HB3 -0.78 -0.02 0.04 -0.04 1.64 0.84 3k6vA1 LEU 51 HG -0.07 -0.15 -0.22 -0.04 1.64 1.17 3k6vA1 LEU 51 HD13 -0.04 -0.02 -0.18 -0.04 0.93 0.65 3k6vA1 LEU 51 HD23 -0.27 0.04 -0.11 -0.04 0.89 0.51 3k6vA1 SER 52 H 0.03 0.42 -0.30 -0.55 8.46 8.07 3k6vA1 SER 52 HA 0.04 0.02 0.17 -0.75 4.49 3.97 3k6vA1 SER 52 HB2 0.05 0.02 0.15 -0.04 3.95 4.13 3k6vA1 SER 52 HB3 0.08 -0.00 -0.02 -0.04 3.93 3.94 3k6vA1 VAL 53 H -0.03 0.14 -0.10 -0.55 8.24 7.70 3k6vA1 VAL 53 HA -0.02 0.05 0.38 -0.75 4.13 3.80 3k6vA1 VAL 53 HB -0.07 0.08 0.07 -0.04 2.12 2.15 3k6vA1 VAL 53 HG13 -0.05 0.02 -0.08 -0.04 0.97 0.81 3k6vA1 VAL 53 HG23 -0.03 -0.00 0.03 -0.04 0.95 0.91 3k6vA1 PRO 54 HA -0.18 0.11 0.46 -0.51 4.44 4.32 3k6vA1 PRO 54 HB2 -0.74 0.03 -0.11 -0.04 2.28 1.42 3k6vA1 PRO 54 HB3 -0.88 0.11 -0.06 -0.04 2.02 1.15 3k6vA1 PRO 54 HG2 -0.19 0.11 0.01 -0.04 2.03 1.93 3k6vA1 PRO 54 HG3 -0.65 0.08 0.01 -0.04 2.03 1.42 3k6vA1 PRO 54 HD2 -0.12 -0.11 -0.33 -0.04 3.68 3.07 3k6vA1 PRO 54 HD3 -0.21 0.17 0.03 -0.04 3.65 3.60 3k6vA1 PHE 55 H 0.14 0.59 -0.22 -0.55 8.34 8.30 3k6vA1 PHE 55 HA -0.01 0.01 0.40 -0.75 4.62 4.27 3k6vA1 PHE 55 HB2 -0.46 0.24 0.01 -0.04 3.15 2.91 3k6vA1 PHE 55 HB3 -0.26 -0.06 -0.09 -0.04 3.06 2.61 3k6vA1 PHE 55 HD2 -0.02 -0.02 -0.13 -0.04 7.28 7.06 3k6vA1 PHE 55 HE2 0.28 0.00 -0.15 -0.04 7.38 7.47 3k6vA1 PHE 55 HZ 0.03 -0.01 -0.12 -0.04 7.32 7.18 3k6vA1 GLU 56 H 0.05 0.57 -0.19 -0.55 8.60 8.49 3k6vA1 GLU 56 HA 0.08 0.01 0.58 -0.75 4.29 4.20 3k6vA1 GLU 56 HB2 0.02 0.19 0.21 -0.04 2.09 2.46 3k6vA1 GLU 56 HB3 0.03 -0.04 -0.02 -0.04 1.99 1.92 3k6vA1 GLU 56 HG2 0.06 -0.05 0.03 -0.04 2.34 2.35 3k6vA1 GLU 56 HG3 0.07 0.09 0.04 -0.04 2.34 2.51 3k6vA1 GLU 57 H -0.01 0.44 -0.17 -0.55 8.60 8.32 3k6vA1 GLU 57 HA 0.01 0.03 0.46 -0.75 4.29 4.03 3k6vA1 GLU 57 HB2 -0.05 0.15 0.16 -0.04 2.09 2.31 3k6vA1 GLU 57 HB3 -0.02 -0.04 0.02 -0.04 1.99 1.90 3k6vA1 GLU 57 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 3k6vA1 GLU 57 HG3 -0.03 0.10 0.07 -0.04 2.34 2.44 3k6vA1 LEU 58 H -0.03 0.47 -0.15 -0.55 8.37 8.11 3k6vA1 LEU 58 HA -0.06 0.04 0.47 -0.75 4.35 4.04 3k6vA1 LEU 58 HB2 -0.21 0.04 0.11 -0.04 1.64 1.54 3k6vA1 LEU 58 HB3 -0.44 -0.04 -0.09 -0.04 1.64 1.04 3k6vA1 LEU 58 HG -0.14 0.09 -0.04 -0.04 1.64 1.51 3k6vA1 LEU 58 HD13 -0.53 -0.01 -0.12 -0.04 0.93 0.23 3k6vA1 LEU 58 HD23 -0.29 -0.01 -0.16 -0.04 0.89 0.40 3k6vA1 GLU 59 H 0.10 0.60 -0.19 -0.55 8.60 8.56 3k6vA1 GLU 59 HA 0.26 -0.03 0.42 -0.75 4.29 4.19 3k6vA1 GLU 59 HB2 0.12 -0.02 0.11 -0.04 2.09 2.27 3k6vA1 GLU 59 HB3 0.10 0.16 0.21 -0.04 1.99 2.43 3k6vA1 GLU 59 HG2 0.10 0.03 -0.26 -0.04 2.34 2.16 3k6vA1 GLU 59 HG3 0.11 -0.09 0.05 -0.04 2.34 2.36 3k6vA1 ALA 60 H 0.08 0.47 -0.22 -0.55 8.40 8.18 3k6vA1 ALA 60 HA 0.07 0.04 0.38 -0.75 4.34 4.08 3k6vA1 ALA 60 HB3 0.04 0.03 0.09 -0.04 1.41 1.52 3k6vA1 GLU 61 H 0.06 0.48 -0.15 -0.55 8.60 8.45 3k6vA1 GLU 61 HA 0.03 0.04 0.42 -0.75 4.29 4.03 3k6vA1 GLU 61 HB2 0.02 0.05 0.10 -0.04 2.09 2.22 3k6vA1 GLU 61 HB3 0.04 0.06 0.11 -0.04 1.99 2.16 3k6vA1 GLU 61 HG2 0.01 -0.04 -0.04 -0.04 2.34 2.23 3k6vA1 GLU 61 HG3 0.04 -0.02 -0.17 -0.04 2.34 2.15 3k6vA1 PHE 62 H 0.25 0.64 -0.15 -0.55 8.34 8.53 3k6vA1 PHE 62 HA 0.14 -0.00 0.40 -0.75 4.62 4.40 3k6vA1 PHE 62 HB2 0.13 0.05 0.08 -0.04 3.15 3.36 3k6vA1 PHE 62 HB3 0.20 0.07 0.08 -0.04 3.06 3.37 3k6vA1 PHE 62 HD2 0.11 0.03 -0.13 -0.04 7.28 7.25 3k6vA1 PHE 62 HE2 -0.04 -0.04 -0.29 -0.04 7.38 6.97 3k6vA1 PHE 62 HZ -0.23 0.01 -0.06 -0.04 7.32 7.00 3k6vA1 GLU 63 H 0.20 0.56 -0.13 -0.55 8.60 8.69 3k6vA1 GLU 63 HA 0.04 0.18 0.55 -0.75 4.29 4.31 3k6vA1 GLU 63 HB2 0.09 0.06 0.14 -0.04 2.09 2.33 3k6vA1 GLU 63 HB3 0.05 0.02 0.05 -0.04 1.99 2.07 3k6vA1 GLU 63 HG2 0.11 0.25 0.06 -0.04 2.34 2.72 3k6vA1 GLU 63 HG3 0.19 -0.05 0.07 -0.04 2.34 2.52 3k6vA1 ALA 64 H 0.03 0.34 -0.32 -0.55 8.40 7.91 3k6vA1 ALA 64 HA -0.02 0.04 0.49 -0.75 4.34 4.10 3k6vA1 ALA 64 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 3k6vA1 GLN 65 H -0.08 0.34 -0.27 -0.55 8.47 7.91 3k6vA1 GLN 65 HA -0.19 0.06 0.65 -0.75 4.36 4.12 3k6vA1 GLN 65 HB2 -0.20 0.08 0.12 -0.04 2.15 2.10 3k6vA1 GLN 65 HB3 -0.46 -0.09 0.03 -0.04 2.02 1.45 3k6vA1 GLN 65 HG2 -0.11 -0.04 0.00 -0.04 2.40 2.21 3k6vA1 GLN 65 HG3 -0.06 0.13 0.01 -0.04 2.39 2.42 3k6vA1 GLN 65 HE21 0.01 -0.08 -0.04 -0.04 6.97 6.81 3k6vA1 GLN 65 HE22 -0.01 0.03 -0.05 -0.04 7.69 7.62 3k6vA1 HIS 66 H -0.16 0.37 -0.30 -0.55 8.41 7.78 3k6vA1 HIS 66 HA -0.15 0.13 0.87 -0.75 4.63 4.72 3k6vA1 HIS 66 HB2 -0.52 0.09 0.14 -0.04 3.26 2.94 3k6vA1 HIS 66 HB3 -0.22 -0.12 0.03 -0.04 3.20 2.84 3k6vA1 HIS 66 HD2 -0.13 -0.03 -0.02 -0.04 6.97 6.73 3k6vA1 HIS 66 HE1 -0.17 -0.04 -0.09 -0.04 7.75 7.42 3k6vA1 PRO 67 HA -0.01 0.23 0.29 -0.51 4.44 4.44 3k6vA1 PRO 67 HB2 -0.01 -0.06 0.07 -0.04 2.28 2.24 3k6vA1 PRO 67 HB3 -0.01 0.01 0.06 -0.04 2.02 2.03 3k6vA1 PRO 67 HG2 -0.04 -0.02 0.06 -0.04 2.03 1.99 3k6vA1 PRO 67 HG3 -0.05 0.12 0.01 -0.04 2.03 2.07 3k6vA1 PRO 67 HD2 -0.04 0.00 0.14 -0.04 3.68 3.74 3k6vA1 PRO 67 HD3 -0.11 0.34 -0.12 -0.04 3.65 3.72 3k6vA1 GLY 68 H 0.01 0.04 -0.10 -0.55 8.43 7.84 3k6vA1 GLY 68 HA2 0.01 0.06 0.36 -0.51 4.01 3.93 3k6vA1 GLY 68 HA3 0.01 -0.05 0.29 -0.51 4.01 3.74 3k6vA1 VAL 69 H 0.02 0.30 -0.44 -0.55 8.24 7.58 3k6vA1 VAL 69 HA 0.04 0.26 0.45 -0.75 4.13 4.13 3k6vA1 VAL 69 HB 0.03 0.21 0.05 -0.04 2.12 2.36 3k6vA1 VAL 69 HG13 0.23 -0.06 -0.32 -0.04 0.97 0.77 3k6vA1 VAL 69 HG23 -0.02 -0.05 -0.14 -0.04 0.95 0.70 3k6vA1 ASP 70 H 0.04 0.82 0.38 -0.55 8.40 9.10 3k6vA1 ASP 70 HA 0.05 0.15 0.90 -0.75 4.63 4.98 3k6vA1 ASP 70 HB2 0.03 0.08 0.02 -0.04 2.71 2.80 3k6vA1 ASP 70 HB3 0.02 -0.01 0.19 -0.04 2.70 2.86 3k6vA1 VAL 71 H 0.08 0.26 0.04 -0.55 8.24 8.06 3k6vA1 VAL 71 HA -0.02 0.06 0.72 -0.75 4.13 4.13 3k6vA1 VAL 71 HB 0.08 0.03 0.15 -0.04 2.12 2.33 3k6vA1 VAL 71 HG13 -0.12 -0.03 -0.16 -0.04 0.97 0.62 3k6vA1 VAL 71 HG23 0.16 0.01 -0.07 -0.04 0.95 1.01 3k6vA1 GLN 72 H -0.03 0.78 0.36 -0.55 8.47 9.03 3k6vA1 GLN 72 HA 0.04 0.16 0.94 -0.75 4.36 4.74 3k6vA1 GLN 72 HB2 0.01 -0.07 0.15 -0.04 2.15 2.21 3k6vA1 GLN 72 HB3 0.04 0.01 0.03 -0.04 2.02 2.06 3k6vA1 GLN 72 HG2 0.02 0.05 -0.14 -0.04 2.40 2.29 3k6vA1 GLN 72 HG3 0.01 0.11 -0.25 -0.04 2.39 2.22 3k6vA1 GLN 72 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.89 3k6vA1 GLN 72 HE22 0.02 0.04 -0.07 -0.04 7.69 7.64 3k6vA1 ARG 73 H 0.08 0.20 0.09 -0.55 8.46 8.27 3k6vA1 ARG 73 HA 0.15 0.19 0.80 -0.75 4.34 4.73 3k6vA1 ARG 73 HB2 0.20 -0.00 0.05 -0.04 1.90 2.10 3k6vA1 ARG 73 HB3 0.42 -0.02 -0.09 -0.04 1.80 2.07 3k6vA1 ARG 73 HG2 0.26 -0.02 -0.10 -0.04 1.67 1.77 3k6vA1 ARG 73 HG3 0.11 -0.01 -0.13 -0.04 1.67 1.60 3k6vA1 ARG 73 HD2 0.25 -0.05 -0.20 -0.04 3.22 3.18 3k6vA1 ARG 73 HD3 0.19 0.13 -0.19 -0.04 3.22 3.32 3k6vA1 GLU 74 H 0.13 0.77 0.42 -0.55 8.60 9.37 3k6vA1 GLU 74 HA -0.05 0.13 0.78 -0.75 4.29 4.40 3k6vA1 GLU 74 HB2 0.04 -0.03 0.16 -0.04 2.09 2.21 3k6vA1 GLU 74 HB3 -0.21 -0.01 -0.01 -0.04 1.99 1.71 3k6vA1 GLU 74 HG2 -0.00 0.05 0.01 -0.04 2.34 2.36 3k6vA1 GLU 74 HG3 0.14 0.03 -0.29 -0.04 2.34 2.18 3k6vA1 ALA 75 H -0.15 0.19 0.08 -0.55 8.40 7.97 3k6vA1 ALA 75 HA -0.55 0.37 0.86 -0.75 4.34 4.27 3k6vA1 ALA 75 HB3 -0.12 -0.02 0.03 -0.04 1.41 1.26 3k6vA1 ALA 76 H -0.17 0.57 0.30 -0.55 8.40 8.55 3k6vA1 ALA 76 HA -0.09 0.10 0.47 -0.75 4.34 4.08 3k6vA1 ALA 76 HB3 -0.14 0.02 -0.06 -0.04 1.41 1.20 3k6vA1 GLY 77 H -0.05 0.20 0.17 -0.55 8.43 8.19 3k6vA1 GLY 77 HA2 -0.02 0.03 0.72 -0.51 4.01 4.24 3k6vA1 GLY 77 HA3 -0.03 0.09 0.40 -0.51 4.01 3.96 3k6vA1 SER 78 H -0.01 0.16 0.24 -0.55 8.46 8.30 3k6vA1 SER 78 HA 0.00 0.18 0.36 -0.75 4.49 4.28 3k6vA1 SER 78 HB2 -0.02 0.07 0.21 -0.04 3.95 4.17 3k6vA1 SER 78 HB3 -0.00 0.09 0.12 -0.04 3.93 4.09 3k6vA1 ALA 79 H -0.03 0.09 -0.01 -0.55 8.40 7.91 3k6vA1 ALA 79 HA -0.04 0.14 0.43 -0.75 4.34 4.12 3k6vA1 ALA 79 HB3 -0.03 0.04 0.05 -0.04 1.41 1.43 3k6vA1 GLN 80 H -0.04 -0.03 -0.35 -0.55 8.47 7.51 3k6vA1 GLN 80 HA -0.06 0.12 0.42 -0.75 4.36 4.08 3k6vA1 GLN 80 HB2 -0.05 -0.01 0.07 -0.04 2.15 2.11 3k6vA1 GLN 80 HB3 -0.07 -0.02 0.08 -0.04 2.02 1.97 3k6vA1 GLN 80 HG2 -0.09 -0.03 -0.01 -0.04 2.40 2.23 3k6vA1 GLN 80 HG3 -0.12 0.07 -0.27 -0.04 2.39 2.03 3k6vA1 GLN 80 HE21 -0.07 0.05 -0.03 -0.04 6.97 6.88 3k6vA1 GLN 80 HE22 -0.10 0.03 -0.04 -0.04 7.69 7.54 3k6vA1 SER 81 H -0.06 0.50 -0.23 -0.55 8.46 8.12 3k6vA1 SER 81 HA -0.18 0.07 0.33 -0.75 4.49 3.95 3k6vA1 SER 81 HB2 -0.01 0.06 -0.01 -0.04 3.95 3.95 3k6vA1 SER 81 HB3 0.04 0.00 -0.20 -0.04 3.93 3.74 3k6vA1 VAL 82 H -0.03 0.40 -0.23 -0.55 8.24 7.84 3k6vA1 VAL 82 HA -0.00 0.07 0.42 -0.75 4.13 3.86 3k6vA1 VAL 82 HB -0.04 0.06 0.11 -0.04 2.12 2.21 3k6vA1 VAL 82 HG13 -0.06 0.02 -0.19 -0.04 0.97 0.70 3k6vA1 VAL 82 HG23 -0.02 0.02 -0.11 -0.04 0.95 0.80 3k6vA1 ARG 83 H -0.06 0.53 -0.12 -0.55 8.46 8.26 3k6vA1 ARG 83 HA -0.08 0.03 0.35 -0.75 4.34 3.89 3k6vA1 ARG 83 HB2 -0.06 0.05 0.13 -0.04 1.90 1.97 3k6vA1 ARG 83 HB3 -0.06 -0.02 -0.00 -0.04 1.80 1.68 3k6vA1 ARG 83 HG2 -0.05 0.01 -0.01 -0.04 1.67 1.59 3k6vA1 ARG 83 HG3 -0.05 0.13 0.03 -0.04 1.67 1.74 3k6vA1 ARG 83 HD2 -0.04 0.03 -0.04 -0.04 3.22 3.13 3k6vA1 ARG 83 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.08 3k6vA1 LYS 84 H -0.08 0.40 -0.43 -0.55 8.42 7.76 3k6vA1 LYS 84 HA -0.07 0.01 0.46 -0.75 4.32 3.97 3k6vA1 LYS 84 HB2 -0.08 0.26 0.05 -0.04 1.87 2.05 3k6vA1 LYS 84 HB3 -0.04 -0.03 -0.08 -0.04 1.79 1.59 3k6vA1 LYS 84 HG2 -0.21 -0.04 -0.00 -0.04 1.46 1.17 3k6vA1 LYS 84 HG3 -0.21 0.21 0.03 -0.04 1.46 1.44 3k6vA1 LYS 84 HD2 -1.02 0.02 -0.02 -0.04 1.69 0.63 3k6vA1 LYS 84 HD3 -0.92 -0.00 -0.06 -0.04 1.68 0.65 3k6vA1 LYS 84 HE2 -0.30 -0.00 -0.08 -0.04 2.99 2.56 3k6vA1 LYS 84 HE3 -0.31 -0.07 -0.20 -0.04 2.99 2.37 3k6vA1 ILE 85 H -0.02 0.34 -0.29 -0.55 8.25 7.73 3k6vA1 ILE 85 HA -0.06 0.31 0.60 -0.75 4.18 4.28 3k6vA1 ILE 85 HB -0.13 0.08 0.13 -0.04 1.89 1.92 3k6vA1 ILE 85 HG12 0.00 0.03 -0.09 -0.04 1.49 1.40 3k6vA1 ILE 85 HG13 0.24 -0.05 -0.08 -0.04 1.21 1.27 3k6vA1 ILE 85 HG23 -0.24 0.01 -0.06 -0.04 0.93 0.60 3k6vA1 ILE 85 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.76 3k6vA1 THR 86 H -0.22 0.40 0.07 -0.55 8.28 7.98 3k6vA1 THR 86 HA -1.05 0.14 0.36 -0.75 4.39 3.09 3k6vA1 THR 86 HB -0.11 0.06 0.08 -0.04 4.32 4.31 3k6vA1 THR 86 HG23 -0.22 0.01 -0.09 -0.04 1.22 0.88 3k6vA1 GLU 87 H -0.12 0.25 -0.18 -0.55 8.60 8.01 3k6vA1 GLU 87 HA -0.03 0.22 0.98 -0.75 4.29 4.71 3k6vA1 GLU 87 HB2 -0.05 0.07 0.08 -0.04 2.09 2.16 3k6vA1 GLU 87 HB3 -0.03 -0.03 0.01 -0.04 1.99 1.90 3k6vA1 GLU 87 HG2 -0.06 -0.10 -0.29 -0.04 2.34 1.85 3k6vA1 GLU 87 HG3 -0.03 -0.07 -0.05 -0.04 2.34 2.14 3k6vA1 LEU 88 H -0.06 0.29 0.09 -0.55 8.37 8.15 3k6vA1 LEU 88 HA -0.02 0.14 0.55 -0.75 4.35 4.26 3k6vA1 LEU 88 HB2 -0.04 0.05 0.22 -0.04 1.64 1.83 3k6vA1 LEU 88 HB3 -0.02 -0.02 0.14 -0.04 1.64 1.70 3k6vA1 LEU 88 HG -0.04 -0.02 -0.11 -0.04 1.64 1.43 3k6vA1 LEU 88 HD13 -0.06 -0.03 -0.07 -0.04 0.93 0.73 3k6vA1 LEU 88 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 3k6vA1 GLY 89 H -0.04 0.10 -0.31 -0.55 8.43 7.63 3k6vA1 GLY 89 HA2 0.03 0.08 0.23 -0.51 4.01 3.84 3k6vA1 GLY 89 HA3 0.03 0.02 0.31 -0.51 4.01 3.86 3k6vA1 LYS 90 H 0.03 0.47 -0.10 -0.55 8.42 8.26 3k6vA1 LYS 90 HA 0.06 0.08 0.59 -0.75 4.32 4.30 3k6vA1 LYS 90 HB2 0.17 0.02 -0.15 -0.04 1.87 1.87 3k6vA1 LYS 90 HB3 0.31 -0.03 -0.13 -0.04 1.79 1.90 3k6vA1 LYS 90 HG2 0.07 0.00 -0.02 -0.04 1.46 1.46 3k6vA1 LYS 90 HG3 0.03 0.10 -0.11 -0.04 1.46 1.44 3k6vA1 LYS 90 HD2 -0.06 -0.08 -0.03 -0.04 1.69 1.48 3k6vA1 LYS 90 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.58 3k6vA1 LYS 90 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 3k6vA1 LYS 90 HE3 -0.03 0.05 -0.01 -0.04 2.99 2.95 3k6vA1 LYS 91 H 0.05 0.14 0.13 -0.55 8.42 8.18 3k6vA1 LYS 91 HA -0.03 0.18 0.82 -0.75 4.32 4.53 3k6vA1 LYS 91 HB2 -0.01 -0.05 0.14 -0.04 1.87 1.91 3k6vA1 LYS 91 HB3 -0.04 -0.06 -0.01 -0.04 1.79 1.63 3k6vA1 LYS 91 HG2 0.02 0.08 -0.07 -0.04 1.46 1.45 3k6vA1 LYS 91 HG3 0.02 0.05 -0.11 -0.04 1.46 1.38 3k6vA1 LYS 91 HD2 0.01 -0.07 0.02 -0.04 1.69 1.60 3k6vA1 LYS 91 HD3 0.01 0.09 0.01 -0.04 1.68 1.75 3k6vA1 LYS 91 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 3k6vA1 LYS 91 HE3 0.03 0.02 -0.00 -0.04 2.99 2.99 3k6vA1 ALA 92 H -0.19 0.29 0.10 -0.55 8.40 8.06 3k6vA1 ALA 92 HA -0.47 0.12 0.76 -0.75 4.34 4.00 3k6vA1 ALA 92 HB3 -1.13 0.02 -0.10 -0.04 1.41 0.16 3k6vA1 ASP 93 H -0.24 0.55 0.35 -0.55 8.40 8.51 3k6vA1 ASP 93 HA -0.09 0.04 0.74 -0.75 4.63 4.57 3k6vA1 ASP 93 HB2 -0.15 0.11 0.15 -0.04 2.71 2.78 3k6vA1 ASP 93 HB3 -0.08 0.01 0.09 -0.04 2.70 2.68 3k6vA1 VAL 94 H -0.18 0.37 0.28 -0.55 8.24 8.16 3k6vA1 VAL 94 HA -0.02 0.30 0.99 -0.75 4.13 4.65 3k6vA1 VAL 94 HB -0.07 -0.09 0.06 -0.04 2.12 1.97 3k6vA1 VAL 94 HG13 0.20 0.01 -0.16 -0.04 0.97 0.97 3k6vA1 VAL 94 HG23 -0.05 -0.01 -0.20 -0.04 0.95 0.65 3k6vA1 LEU 95 H -0.01 0.67 0.31 -0.55 8.37 8.79 3k6vA1 LEU 95 HA 0.10 0.31 0.98 -0.75 4.35 4.99 3k6vA1 LEU 95 HB2 -0.01 0.02 -0.06 -0.04 1.64 1.56 3k6vA1 LEU 95 HB3 -0.02 -0.02 0.09 -0.04 1.64 1.64 3k6vA1 LEU 95 HG 0.02 0.02 -0.12 -0.04 1.64 1.51 3k6vA1 LEU 95 HD13 0.04 -0.03 -0.39 -0.04 0.93 0.51 3k6vA1 LEU 95 HD23 0.12 0.02 -0.23 -0.04 0.89 0.76 3k6vA1 ALA 96 H 0.16 0.68 0.32 -0.55 8.40 9.02 3k6vA1 ALA 96 HA 0.25 0.35 1.18 -0.75 4.34 5.36 3k6vA1 ALA 96 HB3 0.24 -0.01 0.03 -0.04 1.41 1.63 3k6vA1 SER 97 H 0.23 0.78 0.32 -0.55 8.46 9.24 3k6vA1 SER 97 HA 0.10 0.03 0.86 -0.75 4.49 4.73 3k6vA1 SER 97 HB2 0.05 0.09 -0.10 -0.04 3.95 3.95 3k6vA1 SER 97 HB3 0.08 0.07 -0.04 -0.04 3.93 4.00 3k6vA1 ALA 98 H 0.07 0.05 0.21 -0.55 8.40 8.18 3k6vA1 ALA 98 HA -0.09 0.19 0.56 -0.75 4.34 4.24 3k6vA1 ALA 98 HB3 -0.04 -0.02 0.10 -0.04 1.41 1.42 3k6vA1 ASP 99 H -0.03 -0.01 -0.24 -0.55 8.40 7.57 3k6vA1 ASP 99 HA -0.09 0.32 0.78 -0.75 4.63 4.89 3k6vA1 ASP 99 HB2 -0.09 0.08 0.02 -0.04 2.71 2.68 3k6vA1 ASP 99 HB3 -0.08 -0.11 0.14 -0.04 2.70 2.62 3k6vA1 TYR 100 H 0.16 0.79 0.13 -0.55 8.29 8.82 3k6vA1 TYR 100 HA -0.01 -0.02 0.31 -0.75 4.56 4.09 3k6vA1 TYR 100 HB2 0.09 -0.01 -0.08 -0.04 3.06 3.03 3k6vA1 TYR 100 HB3 0.01 0.16 -0.35 -0.04 2.98 2.76 3k6vA1 TYR 100 HD2 0.03 0.05 -0.12 -0.04 7.15 7.08 3k6vA1 TYR 100 HE2 0.10 0.04 -0.06 -0.04 6.85 6.90 3k6vA1 ALA 101 H -0.72 0.11 -0.34 -0.55 8.40 6.90 3k6vA1 ALA 101 HA -0.63 0.11 0.26 -0.75 4.34 3.32 3k6vA1 ALA 101 HB3 -0.49 0.03 0.02 -0.04 1.41 0.93 3k6vA1 LEU 102 H -0.20 0.37 -0.38 -0.55 8.37 7.61 3k6vA1 LEU 102 HA -0.12 0.08 0.46 -0.75 4.35 4.02 3k6vA1 LEU 102 HB2 -0.08 0.10 0.02 -0.04 1.64 1.64 3k6vA1 LEU 102 HB3 -0.07 -0.00 -0.03 -0.04 1.64 1.49 3k6vA1 LEU 102 HG -0.10 -0.01 0.02 -0.04 1.64 1.51 3k6vA1 LEU 102 HD13 -0.04 -0.04 -0.08 -0.04 0.93 0.73 3k6vA1 LEU 102 HD23 -0.07 0.02 -0.02 -0.04 0.89 0.79 3k6vA1 ILE 103 H -0.20 0.48 -0.24 -0.55 8.25 7.73 3k6vA1 ILE 103 HA -0.10 0.03 0.41 -0.75 4.18 3.76 3k6vA1 ILE 103 HB -0.37 0.15 0.06 -0.04 1.89 1.69 3k6vA1 ILE 103 HG12 -0.04 -0.01 -0.14 -0.04 1.49 1.26 3k6vA1 ILE 103 HG13 -0.05 -0.09 -0.06 -0.04 1.21 0.97 3k6vA1 ILE 103 HG23 -0.07 0.01 -0.20 -0.04 0.93 0.63 3k6vA1 ILE 103 HD13 0.08 0.02 -0.26 -0.04 0.88 0.68 3k6vA1 PRO 104 HA -0.04 0.05 0.50 -0.51 4.44 4.44 3k6vA1 PRO 104 HB2 -0.03 0.08 -0.08 -0.04 2.28 2.21 3k6vA1 PRO 104 HB3 0.05 0.01 0.02 -0.04 2.02 2.05 3k6vA1 PRO 104 HG2 -0.26 0.16 0.09 -0.04 2.03 1.98 3k6vA1 PRO 104 HG3 -0.33 0.00 -0.02 -0.04 2.03 1.64 3k6vA1 PRO 104 HD2 -0.52 0.15 0.10 -0.04 3.68 3.38 3k6vA1 PRO 104 HD3 -1.56 0.08 -0.00 -0.04 3.65 2.13 3k6vA1 SER 105 H -0.15 0.39 -0.30 -0.55 8.46 7.85 3k6vA1 SER 105 HA -0.04 0.07 0.36 -0.75 4.49 4.12 3k6vA1 SER 105 HB2 -0.09 0.00 0.07 -0.04 3.95 3.89 3k6vA1 SER 105 HB3 -0.09 -0.06 0.12 -0.04 3.93 3.86 3k6vA1 LEU 106 H -0.06 0.31 -0.21 -0.55 8.37 7.87 3k6vA1 LEU 106 HA -0.01 0.24 0.84 -0.75 4.35 4.67 3k6vA1 LEU 106 HB2 -0.04 0.06 0.03 -0.04 1.64 1.64 3k6vA1 LEU 106 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.54 3k6vA1 LEU 106 HG -0.05 -0.06 -0.11 -0.04 1.64 1.38 3k6vA1 LEU 106 HD13 -0.04 -0.04 -0.03 -0.04 0.93 0.78 3k6vA1 LEU 106 HD23 -0.03 0.04 -0.12 -0.04 0.89 0.74 3k6vA1 MET 107 H -0.02 0.47 0.10 -0.55 8.47 8.47 3k6vA1 MET 107 HA 0.13 0.17 0.81 -0.75 4.52 4.87 3k6vA1 MET 107 HB2 -0.01 0.12 0.03 -0.04 2.15 2.25 3k6vA1 MET 107 HB3 0.05 -0.10 -0.15 -0.04 2.03 1.79 3k6vA1 MET 107 HG2 -0.03 0.04 -0.16 -0.04 2.63 2.44 3k6vA1 MET 107 HG3 -0.04 0.00 -0.08 -0.04 2.56 2.41 3k6vA1 MET 107 HE3 -0.03 0.02 -0.13 -0.04 2.10 1.92 3k6vA1 VAL 108 H 0.01 0.28 0.08 -0.55 8.24 8.07 3k6vA1 VAL 108 HA 0.05 0.19 0.65 -0.75 4.13 4.26 3k6vA1 VAL 108 HB 0.06 0.10 0.15 -0.04 2.12 2.39 3k6vA1 VAL 108 HG13 0.10 0.02 -0.10 -0.04 0.97 0.95 3k6vA1 VAL 108 HG23 0.12 0.01 -0.29 -0.04 0.95 0.76 3k6vA1 PRO 109 HA 0.04 0.25 0.49 -0.51 4.44 4.70 3k6vA1 PRO 109 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 3k6vA1 PRO 109 HB3 0.03 0.00 0.09 -0.04 2.02 2.10 3k6vA1 PRO 109 HG2 -0.00 0.02 0.02 -0.04 2.03 2.03 3k6vA1 PRO 109 HG3 0.01 0.01 0.05 -0.04 2.03 2.07 3k6vA1 PRO 109 HD2 0.01 0.04 0.22 -0.04 3.68 3.90 3k6vA1 PRO 109 HD3 0.02 0.16 0.33 -0.04 3.65 4.12 3k6vA1 GLU 110 H -0.01 0.18 -0.06 -0.55 8.60 8.17 3k6vA1 GLU 110 HA -0.14 0.05 0.25 -0.75 4.29 3.70 3k6vA1 GLU 110 HB2 -0.09 -0.01 0.09 -0.04 2.09 2.04 3k6vA1 GLU 110 HB3 -0.28 0.05 0.04 -0.04 1.99 1.76 3k6vA1 GLU 110 HG2 -0.43 0.00 0.05 -0.04 2.34 1.92 3k6vA1 GLU 110 HG3 -0.16 -0.03 0.04 -0.04 2.34 2.14 3k6vA1 TYR 111 H 0.08 0.76 0.14 -0.55 8.29 8.72 3k6vA1 TYR 111 HA -0.02 0.16 0.95 -0.75 4.56 4.89 3k6vA1 TYR 111 HB2 -0.03 0.04 0.11 -0.04 3.06 3.14 3k6vA1 TYR 111 HB3 -0.03 -0.12 0.09 -0.04 2.98 2.88 3k6vA1 TYR 111 HD2 -0.01 -0.03 0.02 -0.04 7.15 7.09 3k6vA1 TYR 111 HE2 -0.00 0.03 0.00 -0.04 6.85 6.84 3k6vA1 ALA 112 H 0.04 0.37 -0.19 -0.55 8.40 8.07 3k6vA1 ALA 112 HA -0.08 0.09 0.69 -0.75 4.34 4.28 3k6vA1 ALA 112 HB3 -0.08 0.03 -0.18 -0.04 1.41 1.13 3k6vA1 ASP 113 H -0.07 0.17 0.15 -0.55 8.40 8.09 3k6vA1 ASP 113 HA 0.09 0.18 0.86 -0.75 4.63 5.00 3k6vA1 ASP 113 HB2 0.25 0.03 0.08 -0.04 2.71 3.02 3k6vA1 ASP 113 HB3 0.22 -0.01 0.06 -0.04 2.70 2.93 3k6vA1 TRP 114 H -0.18 0.14 0.10 -0.55 7.97 7.49 3k6vA1 TRP 114 HA 0.02 0.19 0.62 -0.75 4.62 4.69 3k6vA1 TRP 114 HB2 -0.03 0.04 0.00 -0.04 3.23 3.21 3k6vA1 TRP 114 HB3 0.00 0.17 -0.20 -0.04 3.23 3.16 3k6vA1 TRP 114 HD1 0.03 0.07 -0.21 -0.04 7.22 7.07 3k6vA1 TRP 114 HE1 0.03 0.06 0.03 -0.04 10.20 10.28 3k6vA1 TRP 114 HE3 0.03 0.03 -0.36 -0.04 7.59 7.26 3k6vA1 TRP 114 HZ2 0.02 0.04 -0.01 -0.04 7.44 7.46 3k6vA1 TRP 114 HZ3 0.06 0.03 -0.18 -0.04 7.13 6.99 3k6vA1 TRP 114 HH2 0.02 0.02 -0.18 -0.04 7.19 7.01 3k6vA1 TYR 115 H 0.09 0.58 0.33 -0.55 8.29 8.74 3k6vA1 TYR 115 HA 0.01 0.22 0.45 -0.75 4.56 4.48 3k6vA1 TYR 115 HB2 0.11 -0.04 0.08 -0.04 3.06 3.17 3k6vA1 TYR 115 HB3 -0.02 0.08 0.03 -0.04 2.98 3.02 3k6vA1 TYR 115 HD2 0.15 0.01 -0.36 -0.04 7.15 6.91 3k6vA1 TYR 115 HE2 0.21 0.02 -0.13 -0.04 6.85 6.91 3k6vA1 ALA 116 H 0.43 0.53 0.35 -0.55 8.40 9.17 3k6vA1 ALA 116 HA 0.17 0.28 1.04 -0.75 4.34 5.08 3k6vA1 ALA 116 HB3 0.28 0.01 -0.12 -0.04 1.41 1.54 3k6vA1 ALA 117 H 0.09 0.77 0.35 -0.55 8.40 9.06 3k6vA1 ALA 117 HA 0.08 0.25 0.98 -0.75 4.34 4.88 3k6vA1 ALA 117 HB3 -0.24 -0.03 0.16 -0.04 1.41 1.26 3k6vA1 PHE 118 H -0.24 0.40 0.35 -0.55 8.34 8.29 3k6vA1 PHE 118 HA -0.03 0.25 0.97 -0.75 4.62 5.05 3k6vA1 PHE 118 HB2 -0.10 0.09 0.02 -0.04 3.15 3.12 3k6vA1 PHE 118 HB3 0.01 -0.03 -0.21 -0.04 3.06 2.79 3k6vA1 PHE 118 HD2 -0.22 0.09 -0.20 -0.04 7.28 6.91 3k6vA1 PHE 118 HE2 -0.47 0.03 -0.31 -0.04 7.38 6.58 3k6vA1 PHE 118 HZ 0.06 -0.07 -0.16 -0.04 7.32 7.11 3k6vA1 ALA 119 H -0.54 0.17 0.33 -0.55 8.40 7.81 3k6vA1 ALA 119 HA -0.08 0.16 0.62 -0.75 4.34 4.29 3k6vA1 ALA 119 HB3 -0.32 0.06 -0.08 -0.04 1.41 1.03 3k6vA1 ARG 120 H 0.09 0.58 0.07 -0.55 8.46 8.65 3k6vA1 ARG 120 HA -0.03 0.02 1.07 -0.75 4.34 4.64 3k6vA1 ARG 120 HB2 -0.01 0.20 0.33 -0.04 1.90 2.38 3k6vA1 ARG 120 HB3 -0.01 -0.13 -0.07 -0.04 1.80 1.55 3k6vA1 ARG 120 HG2 0.05 -0.04 -0.06 -0.04 1.67 1.59 3k6vA1 ARG 120 HG3 0.04 -0.02 -0.03 -0.04 1.67 1.61 3k6vA1 ARG 120 HD2 0.03 -0.09 -0.08 -0.04 3.22 3.04 3k6vA1 ARG 120 HD3 0.03 0.21 -0.17 -0.04 3.22 3.25 3k6vA1 ASN 121 H -0.13 0.46 0.35 -0.55 8.53 8.67 3k6vA1 ASN 121 HA 0.03 0.25 0.91 -0.75 4.76 5.21 3k6vA1 ASN 121 HB2 -0.24 0.00 0.13 -0.04 2.88 2.72 3k6vA1 ASN 121 HB3 -0.29 0.00 0.07 -0.04 2.79 2.53 3k6vA1 ASN 121 HD21 -0.03 -0.08 0.09 -0.04 7.03 6.97 3k6vA1 ASN 121 HD22 -0.34 -0.02 0.05 -0.04 7.74 7.39 3k6vA1 GLN 122 H 0.03 0.10 0.29 -0.55 8.47 8.34 3k6vA1 GLN 122 HA -0.00 0.21 0.67 -0.75 4.36 4.49 3k6vA1 GLN 122 HB2 -0.00 0.04 0.09 -0.04 2.15 2.23 3k6vA1 GLN 122 HB3 0.02 0.07 -0.16 -0.04 2.02 1.91 3k6vA1 GLN 122 HG2 -0.02 -0.10 0.10 -0.04 2.40 2.34 3k6vA1 GLN 122 HG3 -0.04 0.04 -0.24 -0.04 2.39 2.11 3k6vA1 GLN 122 HE21 0.08 0.01 -0.01 -0.04 6.97 7.01 3k6vA1 GLN 122 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.66 3k6vA1 MET 123 H -0.01 0.61 0.25 -0.55 8.47 8.77 3k6vA1 MET 123 HA 0.03 0.02 0.68 -0.75 4.52 4.49 3k6vA1 MET 123 HB2 -0.05 0.02 0.18 -0.04 2.15 2.25 3k6vA1 MET 123 HB3 -0.03 0.05 -0.02 -0.04 2.03 1.98 3k6vA1 MET 123 HG2 0.04 0.02 -0.01 -0.04 2.63 2.64 3k6vA1 MET 123 HG3 -0.02 0.04 -0.08 -0.04 2.56 2.46 3k6vA1 MET 123 HE3 -0.04 0.06 -0.20 -0.04 2.10 1.87 3k6vA1 ILE 124 H -0.08 0.59 0.40 -0.55 8.25 8.62 3k6vA1 ILE 124 HA -0.13 0.17 0.80 -0.75 4.18 4.28 3k6vA1 ILE 124 HB 0.03 0.05 0.00 -0.04 1.89 1.93 3k6vA1 ILE 124 HG12 -0.56 -0.03 -0.15 -0.04 1.49 0.71 3k6vA1 ILE 124 HG13 -0.15 0.01 -0.11 -0.04 1.21 0.92 3k6vA1 ILE 124 HG23 -0.14 -0.03 -0.17 -0.04 0.93 0.54 3k6vA1 ILE 124 HD13 -0.03 -0.03 -0.36 -0.04 0.88 0.42 3k6vA1 LEU 125 H -0.08 0.46 0.19 -0.55 8.37 8.40 3k6vA1 LEU 125 HA -0.19 0.24 0.95 -0.75 4.35 4.60 3k6vA1 LEU 125 HB2 -0.55 -0.01 -0.04 -0.04 1.64 1.00 3k6vA1 LEU 125 HB3 -0.16 -0.07 0.15 -0.04 1.64 1.52 3k6vA1 LEU 125 HG 0.06 0.06 -0.17 -0.04 1.64 1.55 3k6vA1 LEU 125 HD13 -0.64 0.01 -0.20 -0.04 0.93 0.06 3k6vA1 LEU 125 HD23 -0.19 -0.00 -0.11 -0.04 0.89 0.54 3k6vA1 ALA 126 H 0.02 0.70 0.29 -0.55 8.40 8.87 3k6vA1 ALA 126 HA 0.18 0.21 0.72 -0.75 4.34 4.70 3k6vA1 ALA 126 HB3 0.03 -0.02 0.04 -0.04 1.41 1.42 3k6vA1 TYR 127 H -0.11 0.75 0.27 -0.55 8.29 8.65 3k6vA1 TYR 127 HA -0.28 0.17 0.50 -0.75 4.56 4.19 3k6vA1 TYR 127 HB2 -0.34 0.01 0.26 -0.04 3.06 2.95 3k6vA1 TYR 127 HB3 -0.12 0.07 -0.05 -0.04 2.98 2.84 3k6vA1 TYR 127 HD2 0.08 0.13 -0.18 -0.04 7.15 7.14 3k6vA1 TYR 127 HE2 0.06 -0.03 -0.30 -0.04 6.85 6.54 3k6vA1 THR 128 H -0.01 0.25 0.26 -0.55 8.28 8.24 3k6vA1 THR 128 HA -0.07 0.17 0.88 -0.75 4.39 4.61 3k6vA1 THR 128 HB 0.02 -0.03 0.23 -0.04 4.32 4.50 3k6vA1 THR 128 HG23 -0.07 0.04 -0.22 -0.04 1.22 0.93 3k6vA1 ASN 129 H 0.02 0.23 0.18 -0.55 8.53 8.41 3k6vA1 ASN 129 HA 0.06 0.09 0.55 -0.75 4.76 4.71 3k6vA1 ASN 129 HB2 0.02 0.01 0.15 -0.04 2.88 3.03 3k6vA1 ASN 129 HB3 0.02 0.01 0.15 -0.04 2.79 2.93 3k6vA1 ASN 129 HD21 0.01 0.02 -0.04 -0.04 7.03 6.98 3k6vA1 ASN 129 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.68 3k6vA1 GLU 130 H -0.01 0.00 -0.43 -0.55 8.60 7.62 3k6vA1 GLU 130 HA -0.03 0.17 0.76 -0.75 4.29 4.44 3k6vA1 GLU 130 HB2 -0.04 0.04 -0.01 -0.04 2.09 2.04 3k6vA1 GLU 130 HB3 -0.04 0.06 0.07 -0.04 1.99 2.04 3k6vA1 GLU 130 HG2 -0.01 0.00 -0.05 -0.04 2.34 2.24 3k6vA1 GLU 130 HG3 -0.01 -0.10 -0.07 -0.04 2.34 2.12 3k6vA1 SER 131 H -0.03 0.30 -0.16 -0.55 8.46 8.02 3k6vA1 SER 131 HA -0.17 0.12 0.56 -0.75 4.49 4.25 3k6vA1 SER 131 HB2 -0.09 -0.00 0.20 -0.04 3.95 4.02 3k6vA1 SER 131 HB3 -0.63 0.10 0.11 -0.04 3.93 3.47 3k6vA1 LYS 132 H -0.14 0.18 0.20 -0.55 8.42 8.11 3k6vA1 LYS 132 HA -0.31 0.01 0.50 -0.75 4.32 3.77 3k6vA1 LYS 132 HB2 -0.05 0.01 0.13 -0.04 1.87 1.92 3k6vA1 LYS 132 HB3 -0.68 -0.02 -0.02 -0.04 1.79 1.03 3k6vA1 LYS 132 HG2 -0.25 -0.04 0.06 -0.04 1.46 1.19 3k6vA1 LYS 132 HG3 -0.13 0.07 0.12 -0.04 1.46 1.47 3k6vA1 LYS 132 HD2 -0.01 0.09 0.07 -0.04 1.69 1.79 3k6vA1 LYS 132 HD3 -0.06 -0.09 -0.07 -0.04 1.68 1.42 3k6vA1 LYS 132 HE2 -0.07 -0.10 0.03 -0.04 2.99 2.82 3k6vA1 LYS 132 HE3 -0.06 0.03 0.06 -0.04 2.99 2.98 3k6vA1 TYR 133 H -0.35 0.16 0.21 -0.55 8.29 7.75 3k6vA1 TYR 133 HA 0.01 -0.04 0.34 -0.75 4.56 4.12 3k6vA1 TYR 133 HB2 0.05 0.20 0.00 -0.04 3.06 3.27 3k6vA1 TYR 133 HB3 -0.01 -0.07 0.13 -0.04 2.98 3.00 3k6vA1 TYR 133 HD2 0.04 0.06 -0.11 -0.04 7.15 7.09 3k6vA1 TYR 133 HE2 0.02 0.02 -0.06 -0.04 6.85 6.78 3k6vA1 GLY 134 H 0.01 0.48 -0.39 -0.55 8.43 7.99 3k6vA1 GLY 134 HA2 -0.20 0.08 0.30 -0.51 4.01 3.67 3k6vA1 GLY 134 HA3 0.02 0.16 0.22 -0.51 4.01 3.89 3k6vA1 ASP 135 H 0.05 0.04 -0.26 -0.55 8.40 7.69 3k6vA1 ASP 135 HA 0.07 0.00 0.46 -0.75 4.63 4.40 3k6vA1 ASP 135 HB2 0.04 0.00 0.03 -0.04 2.71 2.74 3k6vA1 ASP 135 HB3 0.05 0.00 0.05 -0.04 2.70 2.76 3k6vA1 GLU 136 H 0.06 0.22 -0.35 -0.55 8.60 7.98 3k6vA1 GLU 136 HA 0.02 0.10 0.52 -0.75 4.29 4.17 3k6vA1 GLU 136 HB2 0.06 0.16 0.12 -0.04 2.09 2.39 3k6vA1 GLU 136 HB3 -0.03 -0.04 -0.08 -0.04 1.99 1.81 3k6vA1 GLU 136 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 3k6vA1 GLU 136 HG3 0.07 -0.09 -0.03 -0.04 2.34 2.25 3k6vA1 ILE 137 H -0.04 0.23 -0.21 -0.55 8.25 7.68 3k6vA1 ILE 137 HA -0.07 -0.06 0.09 -0.75 4.18 3.39 3k6vA1 ILE 137 HB -0.12 0.11 -0.00 -0.04 1.89 1.83 3k6vA1 ILE 137 HG12 -0.06 -0.02 -0.11 -0.04 1.49 1.25 3k6vA1 ILE 137 HG13 -0.12 -0.09 -0.05 -0.04 1.21 0.90 3k6vA1 ILE 137 HG23 -0.37 0.05 -0.07 -0.04 0.93 0.49 3k6vA1 ILE 137 HD13 -0.50 0.01 -0.06 -0.04 0.88 0.28 3k6vA1 ASN 138 H 0.00 0.09 0.16 -0.55 8.53 8.23 3k6vA1 ASN 138 HA 0.07 0.20 0.52 -0.75 4.76 4.80 3k6vA1 ASN 138 HB2 0.07 -0.13 0.22 -0.04 2.88 3.00 3k6vA1 ASN 138 HB3 0.04 0.27 -0.04 -0.04 2.79 3.02 3k6vA1 ASN 138 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.95 3k6vA1 ASN 138 HD22 0.02 0.14 -0.07 -0.04 7.74 7.78 3k6vA1 THR 139 H 0.11 0.22 0.19 -0.55 8.28 8.26 3k6vA1 THR 139 HA 0.26 0.12 0.41 -0.75 4.39 4.42 3k6vA1 THR 139 HB 0.17 -0.03 0.10 -0.04 4.32 4.52 3k6vA1 THR 139 HG23 0.19 0.01 0.04 -0.04 1.22 1.43 3k6vA1 ASP 140 H 0.14 0.05 -0.23 -0.55 8.40 7.82 3k6vA1 ASP 140 HA 0.35 0.17 0.50 -0.75 4.63 4.89 3k6vA1 ASP 140 HB2 0.05 0.00 0.01 -0.04 2.71 2.73 3k6vA1 ASP 140 HB3 0.09 0.06 0.06 -0.04 2.70 2.86 3k6vA1 ASN 141 H -0.01 0.21 -0.22 -0.55 8.53 7.96 3k6vA1 ASN 141 HA -0.64 0.25 0.92 -0.75 4.76 4.53 3k6vA1 ASN 141 HB2 -0.28 0.00 0.08 -0.04 2.88 2.63 3k6vA1 ASN 141 HB3 -0.17 0.04 -0.16 -0.04 2.79 2.46 3k6vA1 ASN 141 HD21 -0.06 0.47 -0.07 -0.04 7.03 7.33 3k6vA1 ASN 141 HD22 -0.09 -0.01 -0.05 -0.04 7.74 7.54 3k6vA1 TRP 142 H 0.02 0.33 -0.02 -0.55 7.97 7.75 3k6vA1 TRP 142 HA -0.29 0.03 0.27 -0.75 4.62 3.87 3k6vA1 TRP 142 HB2 -0.23 0.02 -0.02 -0.04 3.23 2.96 3k6vA1 TRP 142 HB3 -0.13 0.12 0.05 -0.04 3.23 3.22 3k6vA1 TRP 142 HD1 0.02 0.17 0.04 -0.04 7.22 7.41 3k6vA1 TRP 142 HE1 0.31 0.06 0.02 -0.04 10.20 10.56 3k6vA1 TRP 142 HE3 -0.19 -0.00 -0.33 -0.04 7.59 7.03 3k6vA1 TRP 142 HZ2 0.18 0.02 -0.06 -0.04 7.44 7.54 3k6vA1 TRP 142 HZ3 0.01 0.03 -0.13 -0.04 7.13 7.01 3k6vA1 TRP 142 HH2 0.12 0.01 -0.12 -0.04 7.19 7.15 3k6vA1 TYR 143 H -1.62 0.14 -0.22 -0.55 8.29 6.04 3k6vA1 TYR 143 HA -0.62 0.11 0.37 -0.75 4.56 3.66 3k6vA1 TYR 143 HB2 -0.70 0.04 -0.00 -0.04 3.06 2.35 3k6vA1 TYR 143 HB3 -2.08 0.01 0.01 -0.04 2.98 0.88 3k6vA1 TYR 143 HD2 -1.27 -0.01 -0.16 -0.04 7.15 5.66 3k6vA1 TYR 143 HE2 -1.06 0.06 -0.04 -0.04 6.85 5.76 3k6vA1 GLU 144 H -1.10 0.16 -0.33 -0.55 8.60 6.78 3k6vA1 GLU 144 HA -0.29 0.08 0.51 -0.75 4.29 3.84 3k6vA1 GLU 144 HB2 -0.63 0.00 0.07 -0.04 2.09 1.50 3k6vA1 GLU 144 HB3 -0.45 0.00 0.10 -0.04 1.99 1.60 3k6vA1 GLU 144 HG2 -0.20 -0.00 0.02 -0.04 2.34 2.11 3k6vA1 GLU 144 HG3 -0.23 -0.01 -0.02 -0.04 2.34 2.04 3k6vA1 ILE 145 H -0.32 0.39 -0.12 -0.55 8.25 7.64 3k6vA1 ILE 145 HA -0.18 0.02 0.45 -0.75 4.18 3.71 3k6vA1 ILE 145 HB -0.27 0.16 0.10 -0.04 1.89 1.84 3k6vA1 ILE 145 HG12 -0.21 0.10 -0.05 -0.04 1.49 1.30 3k6vA1 ILE 145 HG13 -0.15 -0.06 -0.08 -0.04 1.21 0.89 3k6vA1 ILE 145 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.71 3k6vA1 ILE 145 HD13 -0.14 -0.01 -0.08 -0.04 0.88 0.61 3k6vA1 LEU 146 H -0.18 0.34 -0.17 -0.55 8.37 7.81 3k6vA1 LEU 146 HA 0.11 0.06 0.30 -0.75 4.35 4.07 3k6vA1 LEU 146 HB2 -0.14 0.01 0.04 -0.04 1.64 1.51 3k6vA1 LEU 146 HB3 -0.28 0.03 -0.02 -0.04 1.64 1.33 3k6vA1 LEU 146 HG -0.05 0.15 -0.06 -0.04 1.64 1.65 3k6vA1 LEU 146 HD13 -0.13 -0.03 -0.12 -0.04 0.93 0.61 3k6vA1 LEU 146 HD23 -0.07 -0.02 -0.16 -0.04 0.89 0.60 3k6vA1 ARG 147 H -0.09 0.21 -0.50 -0.55 8.46 7.53 3k6vA1 ARG 147 HA 0.04 0.07 0.42 -0.75 4.34 4.11 3k6vA1 ARG 147 HB2 -0.09 0.11 0.14 -0.04 1.90 2.02 3k6vA1 ARG 147 HB3 -0.03 -0.08 -0.02 -0.04 1.80 1.62 3k6vA1 ARG 147 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.56 3k6vA1 ARG 147 HG3 -0.04 0.07 -0.02 -0.04 1.67 1.64 3k6vA1 ARG 147 HD2 -0.03 -0.04 -0.12 -0.04 3.22 3.00 3k6vA1 ARG 147 HD3 -0.04 -0.02 -0.03 -0.04 3.22 3.09 3k6vA1 ARG 148 H -0.01 0.34 -0.44 -0.55 8.46 7.79 3k6vA1 ARG 148 HA -0.02 0.03 0.46 -0.75 4.34 4.06 3k6vA1 ARG 148 HB2 0.03 0.13 0.14 -0.04 1.90 2.16 3k6vA1 ARG 148 HB3 -0.01 -0.14 0.05 -0.04 1.80 1.66 3k6vA1 ARG 148 HG2 -0.15 -0.06 0.02 -0.04 1.67 1.44 3k6vA1 ARG 148 HG3 -0.14 0.24 0.13 -0.04 1.67 1.86 3k6vA1 ARG 148 HD2 -0.41 0.03 0.05 -0.04 3.22 2.84 3k6vA1 ARG 148 HD3 -0.61 -0.07 -0.00 -0.04 3.22 2.50 3k6vA1 PRO 149 HA 0.05 0.18 0.27 -0.51 4.44 4.43 3k6vA1 PRO 149 HB2 0.03 0.00 -0.01 -0.04 2.28 2.25 3k6vA1 PRO 149 HB3 0.02 0.03 0.13 -0.04 2.02 2.16 3k6vA1 PRO 149 HG2 0.03 -0.04 0.09 -0.04 2.03 2.07 3k6vA1 PRO 149 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 3k6vA1 PRO 149 HD2 0.01 0.00 0.23 -0.04 3.68 3.88 3k6vA1 PRO 149 HD3 0.01 0.21 0.26 -0.04 3.65 4.08 3k6vA1 ASP 150 H 0.09 0.00 -0.31 -0.55 8.40 7.63 3k6vA1 ASP 150 HA 0.05 0.17 0.60 -0.75 4.63 4.70 3k6vA1 ASP 150 HB2 0.06 -0.01 0.12 -0.04 2.71 2.84 3k6vA1 ASP 150 HB3 0.07 -0.04 0.04 -0.04 2.70 2.72 3k6vA1 VAL 151 H 0.13 0.51 -0.29 -0.55 8.24 8.05 3k6vA1 VAL 151 HA 0.15 -0.03 0.73 -0.75 4.13 4.23 3k6vA1 VAL 151 HB 0.22 0.29 0.12 -0.04 2.12 2.70 3k6vA1 VAL 151 HG13 0.39 -0.05 -0.22 -0.04 0.97 1.04 3k6vA1 VAL 151 HG23 0.34 -0.05 -0.08 -0.04 0.95 1.11 3k6vA1 ARG 152 H 0.10 0.03 0.23 -0.55 8.46 8.27 3k6vA1 ARG 152 HA -0.11 0.42 1.00 -0.75 4.34 4.90 3k6vA1 ARG 152 HB2 -0.02 0.16 -0.04 -0.04 1.90 1.95 3k6vA1 ARG 152 HB3 -0.01 -0.17 0.12 -0.04 1.80 1.69 3k6vA1 ARG 152 HG2 -0.10 -0.12 -0.37 -0.04 1.67 1.04 3k6vA1 ARG 152 HG3 -0.13 0.02 -0.66 -0.04 1.67 0.86 3k6vA1 ARG 152 HD2 -0.05 0.03 -0.07 -0.04 3.22 3.09 3k6vA1 ARG 152 HD3 -0.05 0.05 -0.05 -0.04 3.22 3.13 3k6vA1 TYR 153 H -0.49 0.83 0.36 -0.55 8.29 8.45 3k6vA1 TYR 153 HA 0.16 0.14 1.13 -0.75 4.56 5.23 3k6vA1 TYR 153 HB2 0.36 -0.05 -0.03 -0.04 3.06 3.29 3k6vA1 TYR 153 HB3 0.26 -0.07 -0.05 -0.04 2.98 3.08 3k6vA1 TYR 153 HD2 0.35 -0.09 -0.19 -0.04 7.15 7.18 3k6vA1 TYR 153 HE2 0.19 0.16 -0.03 -0.04 6.85 7.13 3k6vA1 GLY 154 H 0.27 0.61 0.46 -0.55 8.43 9.23 3k6vA1 GLY 154 HA2 -0.03 0.30 1.11 -0.51 4.01 4.88 3k6vA1 GLY 154 HA3 0.05 -0.06 0.38 -0.51 4.01 3.86 3k6vA1 PHE 155 H -0.31 0.64 0.41 -0.55 8.34 8.53 3k6vA1 PHE 155 HA 0.07 0.07 0.43 -0.75 4.62 4.44 3k6vA1 PHE 155 HB2 -0.07 -0.04 0.21 -0.04 3.15 3.21 3k6vA1 PHE 155 HB3 0.03 0.07 0.17 -0.04 3.06 3.29 3k6vA1 PHE 155 HD2 0.11 0.13 -0.25 -0.04 7.28 7.22 3k6vA1 PHE 155 HE2 0.11 0.03 -0.11 -0.04 7.38 7.37 3k6vA1 PHE 155 HZ 0.03 0.04 -0.10 -0.04 7.32 7.25 3k6vA1 SER 156 H 0.14 0.14 0.08 -0.55 8.46 8.28 3k6vA1 SER 156 HA 0.00 0.21 0.59 -0.75 4.49 4.53 3k6vA1 SER 156 HB2 -0.00 -0.10 -0.07 -0.04 3.95 3.74 3k6vA1 SER 156 HB3 0.00 0.01 0.13 -0.04 3.93 4.03 3k6vA1 ASN 157 H 0.01 0.38 0.22 -0.55 8.53 8.59 3k6vA1 ASN 157 HA 0.07 0.22 0.49 -0.75 4.76 4.79 3k6vA1 ASN 157 HB2 0.01 0.06 -0.07 -0.04 2.88 2.83 3k6vA1 ASN 157 HB3 0.02 -0.06 0.20 -0.04 2.79 2.91 3k6vA1 ASN 157 HD21 0.03 -0.03 0.04 -0.04 7.03 7.04 3k6vA1 ASN 157 HD22 0.02 0.09 -0.02 -0.04 7.74 7.78 3k6vA1 PRO 158 HA 0.11 -0.01 0.29 -0.51 4.44 4.32 3k6vA1 PRO 158 HB2 0.13 0.05 -0.11 -0.04 2.28 2.31 3k6vA1 PRO 158 HB3 0.12 0.16 -0.27 -0.04 2.02 1.98 3k6vA1 PRO 158 HG2 0.12 0.03 -0.02 -0.04 2.03 2.12 3k6vA1 PRO 158 HG3 0.19 0.14 -0.01 -0.04 2.03 2.30 3k6vA1 PRO 158 HD2 0.12 0.02 0.19 -0.04 3.68 3.97 3k6vA1 PRO 158 HD3 0.25 0.36 0.22 -0.04 3.65 4.43 3k6vA1 ASN 159 H 0.09 0.08 -0.22 -0.55 8.53 7.93 3k6vA1 ASN 159 HA 0.09 0.14 0.65 -0.75 4.76 4.88 3k6vA1 ASN 159 HB2 0.05 -0.05 0.08 -0.04 2.88 2.92 3k6vA1 ASN 159 HB3 0.05 0.01 -0.01 -0.04 2.79 2.80 3k6vA1 ASN 159 HD21 0.04 0.57 -0.01 -0.04 7.03 7.59 3k6vA1 ASN 159 HD22 0.04 -0.14 0.05 -0.04 7.74 7.66 3k6vA1 ASP 160 H 0.06 0.09 -0.23 -0.55 8.40 7.77 3k6vA1 ASP 160 HA 0.06 0.24 0.67 -0.75 4.63 4.84 3k6vA1 ASP 160 HB2 0.03 -0.01 0.06 -0.04 2.71 2.75 3k6vA1 ASP 160 HB3 0.02 0.02 0.05 -0.04 2.70 2.76 3k6vA1 ASP 161 H 0.03 0.50 0.12 -0.55 8.40 8.50 3k6vA1 ASP 161 HA -0.02 0.25 0.99 -0.75 4.63 5.10 3k6vA1 ASP 161 HB2 -0.01 0.00 0.07 -0.04 2.71 2.73 3k6vA1 ASP 161 HB3 -0.03 0.00 0.14 -0.04 2.70 2.77 3k6vA1 PRO 162 HA -1.67 0.14 0.47 -0.51 4.44 2.86 3k6vA1 PRO 162 HB2 -0.07 -0.02 0.07 -0.04 2.28 2.22 3k6vA1 PRO 162 HB3 -0.19 0.11 0.07 -0.04 2.02 1.96 3k6vA1 PRO 162 HG2 -0.01 0.00 0.10 -0.04 2.03 2.08 3k6vA1 PRO 162 HG3 0.03 0.11 0.05 -0.04 2.03 2.18 3k6vA1 PRO 162 HD2 -0.03 0.05 0.27 -0.04 3.68 3.93 3k6vA1 PRO 162 HD3 -0.01 0.31 0.15 -0.04 3.65 4.06 3k6vA1 ALA 163 H -0.12 0.11 -0.16 -0.55 8.40 7.69 3k6vA1 ALA 163 HA -0.24 0.10 0.35 -0.75 4.34 3.80 3k6vA1 ALA 163 HB3 -0.31 0.02 0.07 -0.04 1.41 1.14 3k6vA1 GLY 164 H -0.15 0.16 -0.51 -0.55 8.43 7.38 3k6vA1 GLY 164 HA2 0.05 0.05 0.39 -0.51 4.01 3.99 3k6vA1 GLY 164 HA3 0.02 0.10 -0.27 -0.51 4.01 3.35 3k6vA1 TYR 165 H -0.22 0.37 0.02 -0.55 8.29 7.91 3k6vA1 TYR 165 HA -0.03 0.08 0.55 -0.75 4.56 4.41 3k6vA1 TYR 165 HB2 -0.03 -0.02 0.04 -0.04 3.06 3.01 3k6vA1 TYR 165 HB3 -0.00 0.21 0.12 -0.04 2.98 3.26 3k6vA1 TYR 165 HD2 -0.01 0.11 -0.24 -0.04 7.15 6.97 3k6vA1 TYR 165 HE2 -0.01 0.01 -0.12 -0.04 6.85 6.69 3k6vA1 ARG 166 H -0.25 0.52 -0.29 -0.55 8.46 7.89 3k6vA1 ARG 166 HA 0.06 0.03 0.44 -0.75 4.34 4.13 3k6vA1 ARG 166 HB2 -0.11 0.02 0.07 -0.04 1.90 1.84 3k6vA1 ARG 166 HB3 -0.02 -0.02 -0.04 -0.04 1.80 1.68 3k6vA1 ARG 166 HG2 0.06 0.01 -0.01 -0.04 1.67 1.68 3k6vA1 ARG 166 HG3 -0.09 0.05 -0.00 -0.04 1.67 1.58 3k6vA1 ARG 166 HD2 0.05 -0.13 -0.28 -0.04 3.22 2.82 3k6vA1 ARG 166 HD3 0.14 -0.01 -0.08 -0.04 3.22 3.23 3k6vA1 SER 167 H -0.13 0.41 -0.28 -0.55 8.46 7.90 3k6vA1 SER 167 HA -0.18 0.01 0.41 -0.75 4.49 3.97 3k6vA1 SER 167 HB2 -1.03 -0.03 0.10 -0.04 3.95 2.95 3k6vA1 SER 167 HB3 -0.19 0.06 0.22 -0.04 3.93 3.98 3k6vA1 GLN 168 H -0.14 0.28 -0.40 -0.55 8.47 7.66 3k6vA1 GLN 168 HA -0.03 0.06 0.38 -0.75 4.36 4.02 3k6vA1 GLN 168 HB2 0.00 0.16 0.09 -0.04 2.15 2.36 3k6vA1 GLN 168 HB3 0.09 -0.03 -0.03 -0.04 2.02 2.00 3k6vA1 GLN 168 HG2 -0.15 0.15 0.05 -0.04 2.40 2.41 3k6vA1 GLN 168 HG3 0.01 -0.03 -0.04 -0.04 2.39 2.29 3k6vA1 GLN 168 HE21 -1.21 0.06 -0.15 -0.04 6.97 5.62 3k6vA1 GLN 168 HE22 -1.05 0.01 -0.13 -0.04 7.69 6.48 3k6vA1 MET 169 H -0.01 0.44 -0.10 -0.55 8.47 8.25 3k6vA1 MET 169 HA -0.05 0.02 0.37 -0.75 4.52 4.11 3k6vA1 MET 169 HB2 0.01 0.07 0.16 -0.04 2.15 2.35 3k6vA1 MET 169 HB3 -0.00 0.01 -0.01 -0.04 2.03 1.98 3k6vA1 MET 169 HG2 -0.01 -0.01 -0.14 -0.04 2.63 2.43 3k6vA1 MET 169 HG3 0.05 0.19 -0.03 -0.04 2.56 2.73 3k6vA1 MET 169 HE3 -0.07 0.01 -0.37 -0.04 2.10 1.63 3k6vA1 VAL 170 H -0.01 0.62 -0.13 -0.55 8.24 8.18 3k6vA1 VAL 170 HA 0.04 0.15 0.41 -0.75 4.13 3.98 3k6vA1 VAL 170 HB 0.06 0.07 0.08 -0.04 2.12 2.29 3k6vA1 VAL 170 HG13 0.01 -0.02 -0.22 -0.04 0.97 0.70 3k6vA1 VAL 170 HG23 -0.04 0.08 0.04 -0.04 0.95 1.00 3k6vA1 THR 171 H 0.09 0.42 -0.30 -0.55 8.28 7.94 3k6vA1 THR 171 HA 0.43 -0.00 0.33 -0.75 4.39 4.39 3k6vA1 THR 171 HB 0.23 0.10 0.08 -0.04 4.32 4.68 3k6vA1 THR 171 HG23 0.17 -0.04 -0.17 -0.04 1.22 1.15 3k6vA1 GLN 172 H 0.05 0.53 -0.21 -0.55 8.47 8.29 3k6vA1 GLN 172 HA 0.02 -0.07 0.48 -0.75 4.36 4.04 3k6vA1 GLN 172 HB2 -0.44 0.11 0.10 -0.04 2.15 1.88 3k6vA1 GLN 172 HB3 -0.14 0.09 0.10 -0.04 2.02 2.03 3k6vA1 GLN 172 HG2 -0.31 -0.10 0.03 -0.04 2.40 1.98 3k6vA1 GLN 172 HG3 -0.39 0.00 -0.03 -0.04 2.39 1.93 3k6vA1 GLN 172 HE21 -0.04 0.03 0.01 -0.04 6.97 6.93 3k6vA1 GLN 172 HE22 -0.07 -0.04 0.01 -0.04 7.69 7.54 3k6vA1 LEU 173 H 0.04 0.67 -0.03 -0.55 8.37 8.51 3k6vA1 LEU 173 HA 0.05 0.02 0.45 -0.75 4.35 4.11 3k6vA1 LEU 173 HB2 0.08 0.12 0.16 -0.04 1.64 1.96 3k6vA1 LEU 173 HB3 0.09 -0.06 0.05 -0.04 1.64 1.68 3k6vA1 LEU 173 HG 0.04 0.10 0.10 -0.04 1.64 1.83 3k6vA1 LEU 173 HD13 0.13 0.01 -0.01 -0.04 0.93 1.01 3k6vA1 LEU 173 HD23 0.07 -0.01 -0.00 -0.04 0.89 0.91 3k6vA1 ALA 174 H 0.17 0.42 -0.45 -0.55 8.40 7.99 3k6vA1 ALA 174 HA 0.23 -0.03 0.37 -0.75 4.34 4.15 3k6vA1 ALA 174 HB3 0.35 0.07 0.07 -0.04 1.41 1.86 3k6vA1 GLU 175 H 0.06 0.45 -0.40 -0.55 8.60 8.17 3k6vA1 GLU 175 HA -0.02 0.08 0.41 -0.75 4.29 4.00 3k6vA1 GLU 175 HB2 0.02 0.13 0.15 -0.04 2.09 2.34 3k6vA1 GLU 175 HB3 0.00 -0.08 -0.03 -0.04 1.99 1.84 3k6vA1 GLU 175 HG2 -0.02 -0.10 0.18 -0.04 2.34 2.36 3k6vA1 GLU 175 HG3 0.04 0.22 0.20 -0.04 2.34 2.77 3k6vA1 SER 176 H 0.04 0.29 -0.08 -0.55 8.46 8.17 3k6vA1 SER 176 HA 0.01 0.04 0.47 -0.75 4.49 4.26 3k6vA1 SER 176 HB2 0.02 0.00 0.11 -0.04 3.95 4.04 3k6vA1 SER 176 HB3 0.04 0.09 0.09 -0.04 3.93 4.11 3k6vA1 TYR 177 H 0.11 0.31 -0.22 -0.55 8.29 7.93 3k6vA1 TYR 177 HA -0.11 0.04 0.42 -0.75 4.56 4.16 3k6vA1 TYR 177 HB2 -0.14 -0.00 0.03 -0.04 3.06 2.90 3k6vA1 TYR 177 HB3 -0.34 0.07 0.11 -0.04 2.98 2.77 3k6vA1 TYR 177 HD2 -0.99 0.03 -0.11 -0.04 7.15 6.04 3k6vA1 TYR 177 HE2 -0.18 -0.01 -0.01 -0.04 6.85 6.61 3k6vA1 TYR 178 H 0.10 0.60 -0.05 -0.55 8.29 8.39 3k6vA1 TYR 178 HA -0.01 0.14 0.66 -0.75 4.56 4.60 3k6vA1 TYR 178 HB2 -0.23 0.04 0.05 -0.04 3.06 2.88 3k6vA1 TYR 178 HB3 0.02 -0.03 0.12 -0.04 2.98 3.05 3k6vA1 TYR 178 HD2 0.06 0.08 0.06 -0.04 7.15 7.32 3k6vA1 TYR 178 HE2 0.44 -0.04 0.04 -0.04 6.85 7.25 3k6vA1 ASN 179 H 0.00 0.22 -0.50 -0.55 8.53 7.70 3k6vA1 ASN 179 HA -0.00 0.03 0.32 -0.75 4.76 4.36 3k6vA1 ASN 179 HB2 0.01 0.11 0.05 -0.04 2.88 3.01 3k6vA1 ASN 179 HB3 -0.00 -0.08 0.19 -0.04 2.79 2.85 3k6vA1 ASN 179 HD21 -0.06 -0.02 -0.02 -0.04 7.03 6.89 3k6vA1 ASN 179 HD22 -0.03 -0.03 -0.05 -0.04 7.74 7.59 3k6vA1 ASP 180 H -0.00 0.51 -0.02 -0.55 8.40 8.34 3k6vA1 ASP 180 HA -0.01 0.13 0.79 -0.75 4.63 4.79 3k6vA1 ASP 180 HB2 -0.02 0.22 -0.23 -0.04 2.71 2.64 3k6vA1 ASP 180 HB3 -0.19 -0.06 0.06 -0.04 2.70 2.48 3k6vA1 ASP 181 H -0.01 0.26 0.04 -0.55 8.40 8.14 3k6vA1 ASP 181 HA -0.00 0.12 0.46 -0.75 4.63 4.46 3k6vA1 ASP 181 HB2 0.01 0.03 0.16 -0.04 2.71 2.87 3k6vA1 ASP 181 HB3 0.00 0.04 0.02 -0.04 2.70 2.72 3k6vA1 MET 182 H -0.02 0.12 -0.55 -0.55 8.47 7.47 3k6vA1 MET 182 HA 0.02 0.20 0.90 -0.75 4.52 4.88 3k6vA1 MET 182 HB2 -0.01 0.03 -0.04 -0.04 2.15 2.09 3k6vA1 MET 182 HB3 -0.00 0.02 0.10 -0.04 2.03 2.11 3k6vA1 MET 182 HG2 0.00 -0.05 -0.32 -0.04 2.63 2.22 3k6vA1 MET 182 HG3 0.00 0.05 -0.05 -0.04 2.56 2.52 3k6vA1 MET 182 HE3 0.01 0.00 -0.00 -0.04 2.10 2.07 3k6vA1 ILE 183 H -0.05 0.28 -0.01 -0.55 8.25 7.92 3k6vA1 ILE 183 HA -0.08 0.13 0.35 -0.75 4.18 3.83 3k6vA1 ILE 183 HB -0.10 0.03 0.11 -0.04 1.89 1.90 3k6vA1 ILE 183 HG12 -0.49 0.00 -0.05 -0.04 1.49 0.91 3k6vA1 ILE 183 HG13 -0.25 -0.06 0.04 -0.04 1.21 0.90 3k6vA1 ILE 183 HG23 -0.22 0.01 -0.12 -0.04 0.93 0.56 3k6vA1 ILE 183 HD13 -0.79 0.00 -0.14 -0.04 0.88 -0.09 3k6vA1 TYR 184 H 0.12 0.14 -0.11 -0.55 8.29 7.88 3k6vA1 TYR 184 HA -0.01 0.11 0.28 -0.75 4.56 4.19 3k6vA1 TYR 184 HB2 -0.01 0.07 -0.05 -0.04 3.06 3.03 3k6vA1 TYR 184 HB3 -0.01 0.02 -0.03 -0.04 2.98 2.92 3k6vA1 TYR 184 HD2 -0.01 -0.01 -0.21 -0.04 7.15 6.88 3k6vA1 TYR 184 HE2 -0.05 0.02 -0.12 -0.04 6.85 6.66 3k6vA1 ASP 185 H 0.08 0.06 -0.35 -0.55 8.40 7.64 3k6vA1 ASP 185 HA 0.00 0.01 0.45 -0.75 4.63 4.34 3k6vA1 ASP 185 HB2 0.06 0.01 0.09 -0.04 2.71 2.82 3k6vA1 ASP 185 HB3 0.02 0.06 0.10 -0.04 2.70 2.84 3k6vA1 ASP 186 H -0.01 0.63 -0.08 -0.55 8.40 8.39 3k6vA1 ASP 186 HA 0.00 0.02 0.30 -0.75 4.63 4.19 3k6vA1 ASP 186 HB2 -0.01 0.05 0.14 -0.04 2.71 2.84 3k6vA1 ASP 186 HB3 0.01 0.05 -0.02 -0.04 2.70 2.70 3k6vA1 LEU 187 H -0.05 0.40 -0.23 -0.55 8.37 7.95 3k6vA1 LEU 187 HA 0.14 0.20 0.44 -0.75 4.35 4.38 3k6vA1 LEU 187 HB2 -0.08 -0.03 0.04 -0.04 1.64 1.53 3k6vA1 LEU 187 HB3 -0.06 -0.03 -0.06 -0.04 1.64 1.45 3k6vA1 LEU 187 HG -0.05 0.06 0.01 -0.04 1.64 1.62 3k6vA1 LEU 187 HD13 -0.10 -0.04 -0.07 -0.04 0.93 0.68 3k6vA1 LEU 187 HD23 -0.02 0.03 -0.29 -0.04 0.89 0.57 3k6vA1 MET 188 H -0.26 0.44 -0.07 -0.55 8.47 8.03 3k6vA1 MET 188 HA -0.05 0.20 0.79 -0.75 4.52 4.71 3k6vA1 MET 188 HB2 -1.44 0.05 0.08 -0.04 2.15 0.80 3k6vA1 MET 188 HB3 -0.43 -0.06 -0.08 -0.04 2.03 1.42 3k6vA1 MET 188 HG2 -0.36 -0.04 -0.15 -0.04 2.63 2.04 3k6vA1 MET 188 HG3 -0.43 -0.06 -0.09 -0.04 2.56 1.94 3k6vA1 MET 188 HE3 -0.31 -0.01 -0.17 -0.04 2.10 1.57 3k6vA1 LEU 189 H -0.30 0.36 0.22 -0.55 8.37 8.11 3k6vA1 LEU 189 HA -0.02 0.19 0.40 -0.75 4.35 4.16 3k6vA1 LEU 189 HB2 -0.01 -0.01 0.20 -0.04 1.64 1.78 3k6vA1 LEU 189 HB3 0.03 0.03 0.06 -0.04 1.64 1.71 3k6vA1 LEU 189 HG 0.06 -0.03 -0.16 -0.04 1.64 1.47 3k6vA1 LEU 189 HD13 0.13 -0.03 -0.03 -0.04 0.93 0.96 3k6vA1 LEU 189 HD23 0.20 0.00 -0.17 -0.04 0.89 0.88 3k6vA1 ALA 190 H -0.03 0.53 -0.13 -0.55 8.40 8.23 3k6vA1 ALA 190 HA 0.01 0.02 0.42 -0.75 4.34 4.04 3k6vA1 ALA 190 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 3k6vA1 ASN 191 H 0.01 0.19 -0.61 -0.55 8.53 7.58 3k6vA1 ASN 191 HA 0.02 0.15 0.91 -0.75 4.76 5.08 3k6vA1 ASN 191 HB2 0.08 0.21 0.04 -0.04 2.88 3.17 3k6vA1 ASN 191 HB3 0.02 -0.16 0.23 -0.04 2.79 2.85 3k6vA1 ASN 191 HD21 0.09 0.02 0.02 -0.04 7.03 7.12 3k6vA1 ASN 191 HD22 0.14 0.32 0.02 -0.04 7.74 8.18 3k6vA1 THR 192 H 0.02 0.40 -0.03 -0.55 8.28 8.13 3k6vA1 THR 192 HA 0.04 0.22 0.70 -0.75 4.39 4.59 3k6vA1 THR 192 HB 0.09 -0.15 0.17 -0.04 4.32 4.39 3k6vA1 THR 192 HG23 0.16 -0.02 -0.18 -0.04 1.22 1.13 3k6vA1 GLY 193 H 0.05 0.46 0.28 -0.55 8.43 8.67 3k6vA1 GLY 193 HA2 0.03 0.13 0.70 -0.51 4.01 4.36 3k6vA1 GLY 193 HA3 0.04 0.11 0.41 -0.51 4.01 4.06 3k6vA1 MET 194 H 0.07 -0.00 -0.22 -0.55 8.47 7.77 3k6vA1 MET 194 HA 0.10 0.23 0.77 -0.75 4.52 4.86 3k6vA1 MET 194 HB2 0.09 -0.00 -0.03 -0.04 2.15 2.17 3k6vA1 MET 194 HB3 0.15 0.00 -0.04 -0.04 2.03 2.11 3k6vA1 MET 194 HG2 0.10 0.02 0.04 -0.04 2.63 2.75 3k6vA1 MET 194 HG3 0.10 -0.07 0.02 -0.04 2.56 2.57 3k6vA1 MET 194 HE3 0.13 0.01 -0.06 -0.04 2.10 2.14 3k6vA1 THR 195 H 0.15 0.43 0.35 -0.55 8.28 8.66 3k6vA1 THR 195 HA 0.12 0.22 0.86 -0.75 4.39 4.84 3k6vA1 THR 195 HB 0.06 -0.05 0.09 -0.04 4.32 4.38 3k6vA1 THR 195 HG23 0.04 0.05 -0.15 -0.04 1.22 1.12 3k6vA1 LEU 196 H 0.12 0.26 0.18 -0.55 8.37 8.38 3k6vA1 LEU 196 HA 0.13 0.33 1.04 -0.75 4.35 5.09 3k6vA1 LEU 196 HB2 0.12 -0.01 -0.21 -0.04 1.64 1.49 3k6vA1 LEU 196 HB3 0.10 -0.03 0.03 -0.04 1.64 1.70 3k6vA1 LEU 196 HG -0.05 0.07 -0.09 -0.04 1.64 1.52 3k6vA1 LEU 196 HD13 -0.21 -0.02 -0.10 -0.04 0.93 0.56 3k6vA1 LEU 196 HD23 0.01 -0.02 -0.32 -0.04 0.89 0.53 3k6vA1 THR 197 H 0.13 0.67 0.35 -0.55 8.28 8.88 3k6vA1 THR 197 HA 0.06 0.18 0.81 -0.75 4.39 4.69 3k6vA1 THR 197 HB 0.08 0.02 0.03 -0.04 4.32 4.41 3k6vA1 THR 197 HG23 0.02 -0.00 -0.13 -0.04 1.22 1.07 3k6vA1 THR 198 H 0.03 0.19 0.12 -0.55 8.28 8.08 3k6vA1 THR 198 HA 0.00 0.22 0.97 -0.75 4.39 4.82 3k6vA1 THR 198 HB 0.01 -0.03 0.12 -0.04 4.32 4.37 3k6vA1 THR 198 HG23 0.00 0.07 -0.14 -0.04 1.22 1.11 3k6vA1 GLU 199 H -0.00 0.71 0.18 -0.55 8.60 8.94 3k6vA1 GLU 199 HA 0.01 0.09 0.46 -0.75 4.29 4.09 3k6vA1 GLU 199 HB2 -0.01 -0.05 0.09 -0.04 2.09 2.09 3k6vA1 GLU 199 HB3 -0.00 -0.10 0.10 -0.04 1.99 1.95 3k6vA1 GLU 199 HG2 0.00 -0.01 -0.04 -0.04 2.34 2.25 3k6vA1 GLU 199 HG3 -0.01 0.09 -0.07 -0.04 2.34 2.30 3k6vA1 GLU 200 H 0.00 0.15 0.15 -0.55 8.60 8.36 3k6vA1 GLU 200 HA 0.00 0.14 0.36 -0.75 4.29 4.04 3k6vA1 GLU 200 HB2 0.00 -0.04 0.09 -0.04 2.09 2.10 3k6vA1 GLU 200 HB3 0.00 0.04 0.04 -0.04 1.99 2.04 3k6vA1 GLU 200 HG2 0.00 0.05 0.07 -0.04 2.34 2.42 3k6vA1 GLU 200 HG3 0.01 -0.03 0.10 -0.04 2.34 2.38 3k6vA1 ASN 201 H -0.00 -0.02 -0.40 -0.55 8.53 7.56 3k6vA1 ASN 201 HA -0.00 0.23 0.72 -0.75 4.76 4.96 3k6vA1 ASN 201 HB2 -0.00 0.06 0.12 -0.04 2.88 3.01 3k6vA1 ASN 201 HB3 -0.00 -0.00 0.00 -0.04 2.79 2.75 3k6vA1 ASN 201 HD21 -0.01 0.03 -0.04 -0.04 7.03 6.97 3k6vA1 ASN 201 HD22 -0.00 0.03 -0.02 -0.04 7.74 7.70 3k6vA1 GLY 202 H -0.00 0.47 -0.32 -0.55 8.43 8.03 3k6vA1 GLY 202 HA2 -0.00 0.04 0.24 -0.51 4.01 3.77 3k6vA1 GLY 202 HA3 -0.00 0.15 0.62 -0.51 4.01 4.28 3k6vA1 THR 203 H -0.01 -0.08 -0.29 -0.55 8.28 7.35 3k6vA1 THR 203 HA -0.01 0.23 0.54 -0.75 4.39 4.40 3k6vA1 THR 203 HB -0.02 -0.18 -0.02 -0.04 4.32 4.06 3k6vA1 THR 203 HG23 -0.03 0.05 -0.28 -0.04 1.22 0.92 3k6vA1 ALA 204 H -0.03 0.64 0.39 -0.55 8.40 8.85 3k6vA1 ALA 204 HA -0.04 0.11 0.84 -0.75 4.34 4.50 3k6vA1 ALA 204 HB3 -0.08 -0.00 0.17 -0.04 1.41 1.45 3k6vA1 LEU 205 H -0.05 0.80 0.38 -0.55 8.37 8.95 3k6vA1 LEU 205 HA -0.15 0.21 1.01 -0.75 4.35 4.66 3k6vA1 LEU 205 HB2 -0.08 -0.03 -0.12 -0.04 1.64 1.38 3k6vA1 LEU 205 HB3 -0.05 -0.04 0.10 -0.04 1.64 1.60 3k6vA1 LEU 205 HG -0.79 -0.01 -0.33 -0.04 1.64 0.48 3k6vA1 LEU 205 HD13 -0.20 0.02 -0.20 -0.04 0.93 0.51 3k6vA1 LEU 205 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.71 3k6vA1 ILE 206 H -0.18 0.74 0.35 -0.55 8.25 8.61 3k6vA1 ILE 206 HA -0.06 0.25 0.93 -0.75 4.18 4.55 3k6vA1 ILE 206 HB -0.11 -0.01 0.21 -0.04 1.89 1.94 3k6vA1 ILE 206 HG12 -0.38 0.02 -0.07 -0.04 1.49 1.02 3k6vA1 ILE 206 HG13 -0.27 -0.05 -0.12 -0.04 1.21 0.73 3k6vA1 ILE 206 HG23 0.07 -0.01 -0.19 -0.04 0.93 0.75 3k6vA1 ILE 206 HD13 -0.35 -0.02 -0.15 -0.04 0.88 0.33 3k6vA1 HIS 207 H 0.14 0.84 0.34 -0.55 8.41 9.19 3k6vA1 HIS 207 HA 0.01 0.18 0.96 -0.75 4.63 5.02 3k6vA1 HIS 207 HB2 0.02 -0.07 0.10 -0.04 3.26 3.28 3k6vA1 HIS 207 HB3 0.01 0.04 -0.08 -0.04 3.20 3.14 3k6vA1 HIS 207 HD2 0.01 0.01 -0.25 -0.04 6.97 6.69 3k6vA1 HIS 207 HE1 -0.01 -0.02 -0.12 -0.04 7.75 7.57 3k6vA1 VAL 208 H 0.05 0.87 0.26 -0.55 8.24 8.87 3k6vA1 VAL 208 HA 0.09 0.16 0.85 -0.75 4.13 4.47 3k6vA1 VAL 208 HB 0.05 -0.12 0.12 -0.04 2.12 2.13 3k6vA1 VAL 208 HG13 0.08 0.03 -0.13 -0.04 0.97 0.91 3k6vA1 VAL 208 HG23 0.06 0.01 -0.21 -0.04 0.95 0.77 3k6vA1 PRO 209 HA 0.04 0.11 0.47 -0.51 4.44 4.55 3k6vA1 PRO 209 HB2 0.03 -0.07 0.00 -0.04 2.28 2.20 3k6vA1 PRO 209 HB3 0.04 0.10 0.02 -0.04 2.02 2.13 3k6vA1 PRO 209 HG2 0.05 -0.07 -0.43 -0.04 2.03 1.54 3k6vA1 PRO 209 HG3 0.05 0.30 -0.22 -0.04 2.03 2.12 3k6vA1 PRO 209 HD2 0.07 -0.05 0.04 -0.04 3.68 3.71 3k6vA1 PRO 209 HD3 0.08 0.37 0.05 -0.04 3.65 4.10 3k6vA1 ALA 210 H 0.03 0.16 0.09 -0.55 8.40 8.14 3k6vA1 ALA 210 HA 0.03 0.01 0.47 -0.75 4.34 4.09 3k6vA1 ALA 210 HB3 0.02 0.03 0.09 -0.04 1.41 1.50 3k6vA1 SER 211 H 0.02 0.13 0.18 -0.55 8.46 8.25 3k6vA1 SER 211 HA 0.03 0.11 0.36 -0.75 4.49 4.25 3k6vA1 SER 211 HB2 0.02 -0.00 0.15 -0.04 3.95 4.07 3k6vA1 SER 211 HB3 0.02 0.04 0.04 -0.04 3.93 3.99 3k6vA1 GLU 212 H 0.01 0.06 -0.21 -0.55 8.60 7.91 3k6vA1 GLU 212 HA 0.01 0.12 0.49 -0.75 4.29 4.14 3k6vA1 GLU 212 HB2 0.00 0.08 0.12 -0.04 2.09 2.25 3k6vA1 GLU 212 HB3 0.01 -0.03 0.08 -0.04 1.99 2.00 3k6vA1 GLU 212 HG2 0.01 0.07 -0.23 -0.04 2.34 2.15 3k6vA1 GLU 212 HG3 0.01 0.06 -0.05 -0.04 2.34 2.32 3k6vA1 GLU 213 H 0.02 0.56 -0.57 -0.55 8.60 8.06 3k6vA1 GLU 213 HA 0.01 0.21 0.81 -0.75 4.29 4.57 3k6vA1 GLU 213 HB2 0.02 -0.01 0.01 -0.04 2.09 2.07 3k6vA1 GLU 213 HB3 0.02 0.06 0.08 -0.04 1.99 2.11 3k6vA1 GLU 213 HG2 0.01 0.09 -0.04 -0.04 2.34 2.35 3k6vA1 GLU 213 HG3 0.01 -0.14 -0.19 -0.04 2.34 1.99 3k6vA1 ILE 214 H 0.03 0.27 -0.15 -0.55 8.25 7.85 3k6vA1 ILE 214 HA 0.05 0.02 0.48 -0.75 4.18 3.97 3k6vA1 ILE 214 HB 0.03 0.06 0.11 -0.04 1.89 2.06 3k6vA1 ILE 214 HG12 0.07 0.01 -0.06 -0.04 1.49 1.47 3k6vA1 ILE 214 HG13 0.05 0.11 -0.10 -0.04 1.21 1.22 3k6vA1 ILE 214 HG23 0.09 -0.01 -0.07 -0.04 0.93 0.90 3k6vA1 ILE 214 HD13 0.07 -0.03 0.01 -0.04 0.88 0.90 3k6vA1 SER 215 H 0.01 0.06 -0.18 -0.55 8.46 7.80 3k6vA1 SER 215 HA -0.00 -0.01 0.28 -0.75 4.49 4.01 3k6vA1 SER 215 HB2 0.01 0.11 -0.23 -0.04 3.95 3.80 3k6vA1 SER 215 HB3 0.00 -0.01 0.02 -0.04 3.93 3.90 3k6vA1 PRO 216 HA 0.01 0.40 0.59 -0.51 4.44 4.93 3k6vA1 PRO 216 HB2 -0.07 0.10 -0.15 -0.04 2.28 2.12 3k6vA1 PRO 216 HB3 -0.03 -0.02 0.02 -0.04 2.02 1.95 3k6vA1 PRO 216 HG2 -0.06 0.03 0.01 -0.04 2.03 1.96 3k6vA1 PRO 216 HG3 -0.09 -0.08 -0.02 -0.04 2.03 1.80 3k6vA1 PRO 216 HD2 -0.02 0.02 0.13 -0.04 3.68 3.76 3k6vA1 PRO 216 HD3 -0.01 -0.01 -0.11 -0.04 3.65 3.48 3k6vA1 ASN 217 H -0.00 0.70 0.36 -0.55 8.53 9.04 3k6vA1 ASN 217 HA -0.02 0.02 0.76 -0.75 4.76 4.77 3k6vA1 ASN 217 HB2 -0.01 0.11 0.24 -0.04 2.88 3.19 3k6vA1 ASN 217 HB3 -0.02 0.05 0.34 -0.04 2.79 3.12 3k6vA1 ASN 217 HD21 -0.01 -0.00 0.02 -0.04 7.03 7.00 3k6vA1 ASN 217 HD22 -0.00 0.12 0.06 -0.04 7.74 7.88 3k6vA1 THR 218 H -0.03 0.18 0.21 -0.55 8.28 8.09 3k6vA1 THR 218 HA -0.08 0.37 0.33 -0.75 4.39 4.26 3k6vA1 THR 218 HB -0.05 0.00 0.13 -0.04 4.32 4.37 3k6vA1 THR 218 HG23 -0.05 0.04 0.07 -0.04 1.22 1.24 3k6vA1 SER 219 H -0.04 0.01 -0.24 -0.55 8.46 7.64 3k6vA1 SER 219 HA -0.04 0.09 0.59 -0.75 4.49 4.38 3k6vA1 SER 219 HB2 -0.02 -0.00 0.02 -0.04 3.95 3.91 3k6vA1 SER 219 HB3 -0.02 0.09 0.06 -0.04 3.93 4.02 3k6vA1 LYS 220 H -0.08 0.25 -0.18 -0.55 8.42 7.85 3k6vA1 LYS 220 HA -0.15 0.34 0.91 -0.75 4.32 4.66 3k6vA1 LYS 220 HB2 -0.09 0.01 0.18 -0.04 1.87 1.93 3k6vA1 LYS 220 HB3 -0.20 0.01 0.08 -0.04 1.79 1.63 3k6vA1 LYS 220 HG2 -0.02 -0.16 -0.09 -0.04 1.46 1.15 3k6vA1 LYS 220 HG3 0.01 -0.01 0.01 -0.04 1.46 1.44 3k6vA1 LYS 220 HD2 -0.01 0.20 -0.02 -0.04 1.69 1.81 3k6vA1 LYS 220 HD3 0.03 -0.10 -0.01 -0.04 1.68 1.56 3k6vA1 LYS 220 HE2 0.16 -0.09 0.01 -0.04 2.99 3.03 3k6vA1 LYS 220 HE3 0.02 -0.13 0.14 -0.04 2.99 2.99 3k6vA1 ILE 221 H -0.15 0.36 0.19 -0.55 8.25 8.10 3k6vA1 ILE 221 HA -0.33 0.41 1.12 -0.75 4.18 4.63 3k6vA1 ILE 221 HB -0.11 -0.00 -0.00 -0.04 1.89 1.74 3k6vA1 ILE 221 HG12 0.09 -0.00 -0.08 -0.04 1.49 1.45 3k6vA1 ILE 221 HG13 -0.27 -0.01 -0.42 -0.04 1.21 0.47 3k6vA1 ILE 221 HG23 -0.35 -0.06 -0.28 -0.04 0.93 0.20 3k6vA1 ILE 221 HD13 0.26 0.04 -0.04 -0.04 0.88 1.11 3k6vA1 MET 222 H -0.16 0.56 0.28 -0.55 8.47 8.60 3k6vA1 MET 222 HA -0.14 0.16 0.70 -0.75 4.52 4.49 3k6vA1 MET 222 HB2 -0.08 0.14 -0.04 -0.04 2.15 2.12 3k6vA1 MET 222 HB3 -0.08 -0.09 0.05 -0.04 2.03 1.86 3k6vA1 MET 222 HG2 -0.09 -0.10 -0.38 -0.04 2.63 2.02 3k6vA1 MET 222 HG3 -0.08 0.05 -0.05 -0.04 2.56 2.45 3k6vA1 MET 222 HE3 -0.04 0.03 -0.11 -0.04 2.10 1.94 3k6vA1 LEU 223 H -0.17 0.26 0.04 -0.55 8.37 7.95 3k6vA1 LEU 223 HA -0.38 0.40 1.00 -0.75 4.35 4.62 3k6vA1 LEU 223 HB2 -0.38 0.07 -0.11 -0.04 1.64 1.17 3k6vA1 LEU 223 HB3 -0.15 -0.03 0.06 -0.04 1.64 1.48 3k6vA1 LEU 223 HG -0.29 0.15 -0.16 -0.04 1.64 1.30 3k6vA1 LEU 223 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.82 3k6vA1 LEU 223 HD23 -0.04 -0.06 -0.24 -0.04 0.89 0.52 3k6vA1 ARG 224 H -0.11 0.40 0.18 -0.55 8.46 8.38 3k6vA1 ARG 224 HA -0.05 0.20 0.85 -0.75 4.34 4.59 3k6vA1 ARG 224 HB2 -0.04 -0.01 -0.16 -0.04 1.90 1.64 3k6vA1 ARG 224 HB3 -0.03 -0.13 -0.02 -0.04 1.80 1.58 3k6vA1 ARG 224 HG2 -0.07 0.02 -0.62 -0.04 1.67 0.95 3k6vA1 ARG 224 HG3 -0.04 -0.02 -0.25 -0.04 1.67 1.32 3k6vA1 ARG 224 HD2 -0.03 -0.11 0.03 -0.04 3.22 3.06 3k6vA1 ARG 224 HD3 -0.04 0.20 0.10 -0.04 3.22 3.43 3k6vA1 SER 225 H -0.02 0.22 0.16 -0.55 8.46 8.27 3k6vA1 SER 225 HA 0.00 0.01 0.68 -0.75 4.49 4.43 3k6vA1 SER 225 HB2 -0.00 0.01 0.15 -0.04 3.95 4.07 3k6vA1 SER 225 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 3k6vA1 MET 226 H -0.01 0.12 0.02 -0.55 8.47 8.05 3k6vA1 MET 226 HA 0.01 0.16 0.74 -0.75 4.52 4.67 3k6vA1 MET 226 HB2 0.00 0.01 0.16 -0.04 2.15 2.28 3k6vA1 MET 226 HB3 0.01 -0.00 0.06 -0.04 2.03 2.05 3k6vA1 MET 226 HG2 0.01 0.06 -0.05 -0.04 2.63 2.61 3k6vA1 MET 226 HG3 0.00 -0.06 0.01 -0.04 2.56 2.47 3k6vA1 MET 226 HE3 -0.00 0.01 0.03 -0.04 2.10 2.09 3k6vA1 GLU 227 H 0.01 0.25 0.17 -0.55 8.60 8.49 3k6vA1 GLU 227 HA -0.00 0.10 0.21 -0.75 4.29 3.85 3k6vA1 GLU 227 HB2 0.01 0.03 0.13 -0.04 2.09 2.22 3k6vA1 GLU 227 HB3 0.03 0.03 0.08 -0.04 1.99 2.08 3k6vA1 GLU 227 HG2 0.01 -0.01 -0.09 -0.04 2.34 2.21 3k6vA1 GLU 227 HG3 -0.01 0.04 0.03 -0.04 2.34 2.36 3k6vA1 VAL 228 H 0.02 0.09 -0.26 -0.55 8.24 7.55 3k6vA1 VAL 228 HA 0.04 0.09 0.37 -0.75 4.13 3.88 3k6vA1 VAL 228 HB 0.05 -0.00 0.06 -0.04 2.12 2.19 3k6vA1 VAL 228 HG13 0.02 0.01 -0.12 -0.04 0.97 0.84 3k6vA1 VAL 228 HG23 0.08 0.03 0.01 -0.04 0.95 1.03 3k6vA1 GLU 229 H 0.01 0.34 -0.32 -0.55 8.60 8.08 3k6vA1 GLU 229 HA 0.01 0.09 0.48 -0.75 4.29 4.11 3k6vA1 GLU 229 HB2 -0.01 0.11 0.07 -0.04 2.09 2.22 3k6vA1 GLU 229 HB3 -0.01 0.05 -0.03 -0.04 1.99 1.96 3k6vA1 GLU 229 HG2 0.00 0.02 0.00 -0.04 2.34 2.32 3k6vA1 GLU 229 HG3 -0.00 -0.08 0.06 -0.04 2.34 2.27 3k6vA1 LEU 230 H -0.01 0.25 -0.28 -0.55 8.37 7.78 3k6vA1 LEU 230 HA -0.03 0.12 0.40 -0.75 4.35 4.09 3k6vA1 LEU 230 HB2 -0.01 0.09 0.05 -0.04 1.64 1.73 3k6vA1 LEU 230 HB3 -0.01 0.03 -0.12 -0.04 1.64 1.50 3k6vA1 LEU 230 HG -0.03 -0.08 -0.16 -0.04 1.64 1.33 3k6vA1 LEU 230 HD13 -0.01 -0.01 -0.28 -0.04 0.93 0.59 3k6vA1 LEU 230 HD23 -0.06 0.00 -0.19 -0.04 0.89 0.60 3k6vA1 SER 231 H -0.01 0.44 -0.04 -0.55 8.46 8.30 3k6vA1 SER 231 HA 0.02 0.10 0.41 -0.75 4.49 4.26 3k6vA1 SER 231 HB2 -0.33 0.08 -0.02 -0.04 3.95 3.64 3k6vA1 SER 231 HB3 -0.14 -0.02 -0.00 -0.04 3.93 3.73 3k6vA1 SER 232 H 0.03 0.49 -0.23 -0.55 8.46 8.20 3k6vA1 SER 232 HA 0.08 0.00 0.44 -0.75 4.49 4.25 3k6vA1 SER 232 HB2 0.04 0.00 0.11 -0.04 3.95 4.06 3k6vA1 SER 232 HB3 0.02 0.00 0.09 -0.04 3.93 4.00 3k6vA1 ALA 233 H -0.01 0.41 -0.33 -0.55 8.40 7.92 3k6vA1 ALA 233 HA -0.02 0.03 0.39 -0.75 4.34 3.99 3k6vA1 ALA 233 HB3 -0.03 0.05 0.02 -0.04 1.41 1.40 3k6vA1 LEU 234 H -0.08 0.44 -0.29 -0.55 8.37 7.90 3k6vA1 LEU 234 HA -0.15 0.18 0.42 -0.75 4.35 4.04 3k6vA1 LEU 234 HB2 -0.26 -0.01 -0.09 -0.04 1.64 1.24 3k6vA1 LEU 234 HB3 -0.49 0.06 0.00 -0.04 1.64 1.17 3k6vA1 LEU 234 HG -0.53 -0.02 -0.31 -0.04 1.64 0.74 3k6vA1 LEU 234 HD13 -0.23 0.06 -0.34 -0.04 0.93 0.38 3k6vA1 LEU 234 HD23 -1.17 -0.03 -0.32 -0.04 0.89 -0.66 3k6vA1 GLU 235 H 0.03 0.42 -0.20 -0.55 8.60 8.30 3k6vA1 GLU 235 HA 0.11 0.03 0.37 -0.75 4.29 4.05 3k6vA1 GLU 235 HB2 0.26 0.03 0.10 -0.04 2.09 2.44 3k6vA1 GLU 235 HB3 0.10 0.07 0.15 -0.04 1.99 2.27 3k6vA1 GLU 235 HG2 0.10 -0.06 -0.01 -0.04 2.34 2.33 3k6vA1 GLU 235 HG3 0.08 0.01 -0.14 -0.04 2.34 2.25 3k6vA1 THR 236 H 0.00 0.31 -0.29 -0.55 8.28 7.75 3k6vA1 THR 236 HA 0.01 0.12 0.57 -0.75 4.39 4.33 3k6vA1 THR 236 HB -0.00 -0.01 0.10 -0.04 4.32 4.36 3k6vA1 THR 236 HG23 0.01 0.02 -0.01 -0.04 1.22 1.20 3k6vA1 GLY 237 H -0.05 0.28 -0.45 -0.55 8.43 7.67 3k6vA1 GLY 237 HA2 -0.07 0.11 0.26 -0.51 4.01 3.80 3k6vA1 GLY 237 HA3 -0.04 0.07 0.54 -0.51 4.01 4.07 3k6vA1 GLU 238 H -0.04 0.14 -0.15 -0.55 8.60 8.01 3k6vA1 GLU 238 HA -0.03 0.06 0.40 -0.75 4.29 3.96 3k6vA1 GLU 238 HB2 -0.03 -0.04 0.06 -0.04 2.09 2.04 3k6vA1 GLU 238 HB3 -0.03 -0.10 0.04 -0.04 1.99 1.85 3k6vA1 GLU 238 HG2 -0.04 0.02 -0.11 -0.04 2.34 2.17 3k6vA1 GLU 238 HG3 -0.03 0.03 0.04 -0.04 2.34 2.34 3k6vA1 ILE 239 H -0.06 0.24 -0.30 -0.55 8.25 7.58 3k6vA1 ILE 239 HA -0.03 0.25 0.59 -0.75 4.18 4.23 3k6vA1 ILE 239 HB 0.01 0.05 -0.10 -0.04 1.89 1.80 3k6vA1 ILE 239 HG12 -0.06 -0.14 -0.44 -0.04 1.49 0.81 3k6vA1 ILE 239 HG13 -0.09 0.01 -0.39 -0.04 1.21 0.70 3k6vA1 ILE 239 HG23 -0.04 -0.01 -0.31 -0.04 0.93 0.53 3k6vA1 ILE 239 HD13 -0.02 0.04 -0.13 -0.04 0.88 0.72 3k6vA1 ASP 240 H 0.00 0.70 0.30 -0.55 8.40 8.86 3k6vA1 ASP 240 HA -0.24 0.09 0.80 -0.75 4.63 4.52 3k6vA1 ASP 240 HB2 0.13 0.15 0.20 -0.04 2.71 3.14 3k6vA1 ASP 240 HB3 -0.35 -0.05 0.12 -0.04 2.70 2.37 3k6vA1 TYR 241 H 0.11 0.35 0.33 -0.55 8.29 8.54 3k6vA1 TYR 241 HA 0.03 0.44 0.96 -0.75 4.56 5.24 3k6vA1 TYR 241 HB2 0.13 -0.00 -0.03 -0.04 3.06 3.12 3k6vA1 TYR 241 HB3 -0.01 -0.07 -0.04 -0.04 2.98 2.82 3k6vA1 TYR 241 HD2 0.08 0.03 -0.21 -0.04 7.15 7.01 3k6vA1 TYR 241 HE2 -0.27 0.03 -0.13 -0.04 6.85 6.45 3k6vA1 LEU 242 H 0.09 0.43 0.22 -0.55 8.37 8.57 3k6vA1 LEU 242 HA 0.16 0.20 1.01 -0.75 4.35 4.96 3k6vA1 LEU 242 HB2 -0.05 0.06 -0.30 -0.04 1.64 1.31 3k6vA1 LEU 242 HB3 -0.09 -0.01 -0.04 -0.04 1.64 1.47 3k6vA1 LEU 242 HG 0.02 -0.04 -0.51 -0.04 1.64 1.06 3k6vA1 LEU 242 HD13 0.06 0.03 -0.19 -0.04 0.93 0.79 3k6vA1 LEU 242 HD23 -0.06 0.00 -0.30 -0.04 0.89 0.50 3k6vA1 TYR 243 H 0.39 0.62 0.30 -0.55 8.29 9.06 3k6vA1 TYR 243 HA -0.04 0.25 0.87 -0.75 4.56 4.90 3k6vA1 TYR 243 HB2 0.10 -0.04 0.37 -0.04 3.06 3.45 3k6vA1 TYR 243 HB3 -0.05 -0.04 0.13 -0.04 2.98 2.98 3k6vA1 TYR 243 HD2 0.08 0.10 0.03 -0.04 7.15 7.32 3k6vA1 TYR 243 HE2 -0.02 0.02 -0.10 -0.04 6.85 6.71 3k6vA1 ILE 244 H -0.04 0.54 0.34 -0.55 8.25 8.55 3k6vA1 ILE 244 HA -0.24 0.05 0.60 -0.75 4.18 3.83 3k6vA1 ILE 244 HB -0.04 -0.08 0.10 -0.04 1.89 1.83 3k6vA1 ILE 244 HG12 0.02 0.05 -0.30 -0.04 1.49 1.22 3k6vA1 ILE 244 HG13 0.01 0.04 -0.16 -0.04 1.21 1.06 3k6vA1 ILE 244 HG23 -0.03 0.00 -0.14 -0.04 0.93 0.73 3k6vA1 ILE 244 HD13 0.18 -0.02 -0.17 -0.04 0.88 0.83 3k6vA1 TYR 245 H -0.34 0.04 0.18 -0.55 8.29 7.61 3k6vA1 TYR 245 HA -0.05 0.32 0.77 -0.75 4.56 4.84 3k6vA1 TYR 245 HB2 -0.00 -0.13 0.15 -0.04 3.06 3.04 3k6vA1 TYR 245 HB3 -0.02 0.03 0.20 -0.04 2.98 3.15 3k6vA1 TYR 245 HD2 -0.02 0.05 -0.04 -0.04 7.15 7.10 3k6vA1 TYR 245 HE2 -0.05 0.02 -0.03 -0.04 6.85 6.75 3k6vA1 ARG 246 H 0.02 0.56 0.40 -0.55 8.46 8.89 3k6vA1 ARG 246 HA -0.36 0.05 0.43 -0.75 4.34 3.70 3k6vA1 ARG 246 HB2 -0.22 0.03 0.15 -0.04 1.90 1.81 3k6vA1 ARG 246 HB3 -0.06 0.09 0.28 -0.04 1.80 2.07 3k6vA1 ARG 246 HG2 -0.11 0.03 -0.10 -0.04 1.67 1.45 3k6vA1 ARG 246 HG3 -0.66 -0.03 0.03 -0.04 1.67 0.96 3k6vA1 ARG 246 HD2 -0.02 -0.05 -0.01 -0.04 3.22 3.11 3k6vA1 ARG 246 HD3 0.00 0.07 0.01 -0.04 3.22 3.26 3k6vA1 SER 247 H 0.05 0.03 -0.04 -0.55 8.46 7.95 3k6vA1 SER 247 HA 0.02 0.28 0.43 -0.75 4.49 4.46 3k6vA1 SER 247 HB2 0.04 0.09 0.07 -0.04 3.95 4.10 3k6vA1 SER 247 HB3 0.06 0.13 0.07 -0.04 3.93 4.15 3k6vA1 VAL 248 H 0.12 0.04 -0.24 -0.55 8.24 7.60 3k6vA1 VAL 248 HA 0.12 0.07 0.42 -0.75 4.13 3.99 3k6vA1 VAL 248 HB 0.10 0.11 0.10 -0.04 2.12 2.39 3k6vA1 VAL 248 HG13 0.13 0.00 -0.12 -0.04 0.97 0.94 3k6vA1 VAL 248 HG23 0.17 -0.03 0.05 -0.04 0.95 1.10 3k6vA1 ALA 249 H 0.04 0.42 -0.14 -0.55 8.40 8.18 3k6vA1 ALA 249 HA 0.23 -0.02 0.37 -0.75 4.34 4.17 3k6vA1 ALA 249 HB3 0.06 0.05 -0.04 -0.04 1.41 1.44 3k6vA1 GLU 250 H 0.01 0.58 -0.17 -0.55 8.60 8.47 3k6vA1 GLU 250 HA 0.07 0.08 0.42 -0.75 4.29 4.11 3k6vA1 GLU 250 HB2 0.02 0.08 0.03 -0.04 2.09 2.18 3k6vA1 GLU 250 HB3 0.04 0.03 -0.02 -0.04 1.99 1.99 3k6vA1 GLU 250 HG2 0.21 -0.00 -0.02 -0.04 2.34 2.49 3k6vA1 GLU 250 HG3 0.06 0.05 0.01 -0.04 2.34 2.42 3k6vA1 GLN 251 H -0.01 0.44 -0.16 -0.55 8.47 8.19 3k6vA1 GLN 251 HA -0.09 0.06 0.47 -0.75 4.36 4.04 3k6vA1 GLN 251 HB2 -0.03 0.04 0.20 -0.04 2.15 2.31 3k6vA1 GLN 251 HB3 -0.19 -0.09 0.02 -0.04 2.02 1.73 3k6vA1 GLN 251 HG2 -0.06 -0.05 0.06 -0.04 2.40 2.31 3k6vA1 GLN 251 HG3 -0.03 0.18 0.10 -0.04 2.39 2.59 3k6vA1 GLN 251 HE21 0.01 -0.12 -0.03 -0.04 6.97 6.78 3k6vA1 GLN 251 HE22 -0.02 0.13 0.01 -0.04 7.69 7.77 3k6vA1 HIS 252 H -0.10 0.39 -0.26 -0.55 8.41 7.89 3k6vA1 HIS 252 HA -0.29 0.09 0.61 -0.75 4.63 4.29 3k6vA1 HIS 252 HB2 -1.14 0.07 0.08 -0.04 3.26 2.24 3k6vA1 HIS 252 HB3 -1.54 -0.03 0.05 -0.04 3.20 1.64 3k6vA1 HIS 252 HD2 -0.14 0.02 -0.04 -0.04 6.97 6.77 3k6vA1 HIS 252 HE1 -0.01 -0.11 -0.05 -0.04 7.75 7.53 3k6vA1 GLY 253 H -0.12 0.28 -0.44 -0.55 8.43 7.60 3k6vA1 GLY 253 HA2 -0.02 0.05 0.30 -0.51 4.01 3.83 3k6vA1 GLY 253 HA3 -0.05 -0.00 0.48 -0.51 4.01 3.92 3k6vA1 PHE 254 H -0.10 0.42 -0.06 -0.55 8.34 8.05 3k6vA1 PHE 254 HA -0.03 0.05 0.63 -0.75 4.62 4.52 3k6vA1 PHE 254 HB2 0.05 -0.13 0.07 -0.04 3.15 3.09 3k6vA1 PHE 254 HB3 -0.02 0.14 0.11 -0.04 3.06 3.26 3k6vA1 PHE 254 HD2 -0.01 -0.01 -0.11 -0.04 7.28 7.10 3k6vA1 PHE 254 HE2 -0.14 -0.07 -0.09 -0.04 7.38 7.04 3k6vA1 PHE 254 HZ -0.15 0.05 -0.01 -0.04 7.32 7.17 3k6vA1 GLU 255 H -0.08 0.29 0.33 -0.55 8.60 8.59 3k6vA1 GLU 255 HA -0.17 0.10 0.68 -0.75 4.29 4.14 3k6vA1 GLU 255 HB2 -1.25 -0.02 -0.11 -0.04 2.09 0.67 3k6vA1 GLU 255 HB3 -0.66 -0.00 0.05 -0.04 1.99 1.33 3k6vA1 GLU 255 HG2 -0.15 0.02 0.07 -0.04 2.34 2.24 3k6vA1 GLU 255 HG3 -0.23 0.00 -0.08 -0.04 2.34 1.98 3k6vA1 TYR 256 H -0.38 0.25 0.14 -0.55 8.29 7.74 3k6vA1 TYR 256 HA 0.09 0.20 0.45 -0.75 4.56 4.55 3k6vA1 TYR 256 HB2 0.03 -0.05 -0.20 -0.04 3.06 2.80 3k6vA1 TYR 256 HB3 0.03 0.07 -0.23 -0.04 2.98 2.81 3k6vA1 TYR 256 HD2 0.02 0.09 -0.52 -0.04 7.15 6.70 3k6vA1 TYR 256 HE2 0.02 0.02 -0.09 -0.04 6.85 6.76 3k6vA1 VAL 257 H 0.28 0.66 0.21 -0.55 8.24 8.85 3k6vA1 VAL 257 HA 0.13 0.12 0.80 -0.75 4.13 4.42 3k6vA1 VAL 257 HB -0.06 -0.08 0.09 -0.04 2.12 2.03 3k6vA1 VAL 257 HG13 0.02 0.03 -0.32 -0.04 0.97 0.66 3k6vA1 VAL 257 HG23 0.12 0.04 -0.15 -0.04 0.95 0.92 3k6vA1 ALA 258 H 0.09 0.17 0.10 -0.55 8.40 8.20 3k6vA1 ALA 258 HA 0.13 0.07 0.66 -0.75 4.34 4.45 3k6vA1 ALA 258 HB3 0.11 0.02 0.07 -0.04 1.41 1.57 3k6vA1 LEU 259 H -0.04 0.20 0.18 -0.55 8.37 8.16 3k6vA1 LEU 259 HA -0.08 0.19 0.79 -0.75 4.35 4.49 3k6vA1 LEU 259 HB2 -0.15 0.06 0.05 -0.04 1.64 1.56 3k6vA1 LEU 259 HB3 -0.18 0.02 0.01 -0.04 1.64 1.45 3k6vA1 LEU 259 HG -0.31 0.02 -0.12 -0.04 1.64 1.18 3k6vA1 LEU 259 HD13 -0.43 0.03 -0.24 -0.04 0.93 0.24 3k6vA1 LEU 259 HD23 -1.03 0.01 -0.16 -0.04 0.89 -0.33 3k6vA1 PRO 260 HA -0.13 0.16 0.44 -0.51 4.44 4.40 3k6vA1 PRO 260 HB2 -0.80 -0.12 0.05 -0.04 2.28 1.37 3k6vA1 PRO 260 HB3 -0.61 0.08 0.11 -0.04 2.02 1.56 3k6vA1 PRO 260 HG2 -1.00 0.09 0.06 -0.04 2.03 1.14 3k6vA1 PRO 260 HG3 -0.18 0.09 0.07 -0.04 2.03 1.96 3k6vA1 PRO 260 HD2 -0.08 0.08 0.16 -0.04 3.68 3.79 3k6vA1 PRO 260 HD3 0.09 0.21 0.24 -0.04 3.65 4.15 3k6vA1 PRO 261 HA -0.04 0.01 0.47 -0.51 4.44 4.37 3k6vA1 PRO 261 HB2 -0.10 0.01 -0.05 -0.04 2.28 2.11 3k6vA1 PRO 261 HB3 0.05 0.07 0.10 -0.04 2.02 2.19 3k6vA1 PRO 261 HG2 -0.11 0.03 0.07 -0.04 2.03 1.98 3k6vA1 PRO 261 HG3 0.05 0.10 0.07 -0.04 2.03 2.21 3k6vA1 PRO 261 HD2 -0.08 0.10 0.25 -0.04 3.68 3.91 3k6vA1 PRO 261 HD3 -0.02 0.23 0.19 -0.04 3.65 4.00 3k6vA1 ALA 262 H -0.48 0.14 -0.31 -0.55 8.40 7.20 3k6vA1 ALA 262 HA -0.91 0.05 0.41 -0.75 4.34 3.14 3k6vA1 ALA 262 HB3 -0.21 0.03 0.02 -0.04 1.41 1.21 3k6vA1 ILE 263 H -0.16 0.41 -0.41 -0.55 8.25 7.53 3k6vA1 ILE 263 HA 0.13 0.26 0.96 -0.75 4.18 4.77 3k6vA1 ILE 263 HB 0.05 0.05 0.03 -0.04 1.89 1.98 3k6vA1 ILE 263 HG12 -0.20 -0.02 -0.02 -0.04 1.49 1.21 3k6vA1 ILE 263 HG13 -0.06 0.02 -0.33 -0.04 1.21 0.80 3k6vA1 ILE 263 HG23 -0.05 -0.01 -0.36 -0.04 0.93 0.47 3k6vA1 ILE 263 HD13 0.23 0.02 -0.06 -0.04 0.88 1.04 3k6vA1 ASP 264 H -0.03 0.20 0.00 -0.55 8.40 8.02 3k6vA1 ASP 264 HA -0.10 0.19 0.41 -0.75 4.63 4.38 3k6vA1 ASP 264 HB2 -0.07 0.18 0.21 -0.04 2.71 2.98 3k6vA1 ASP 264 HB3 -0.09 0.06 -0.13 -0.04 2.70 2.49 3k6vA1 LEU 265 H -0.46 0.17 -0.37 -0.55 8.37 7.16 3k6vA1 LEU 265 HA -1.67 0.04 0.11 -0.75 4.35 2.08 3k6vA1 LEU 265 HB2 -0.18 0.09 0.02 -0.04 1.64 1.52 3k6vA1 LEU 265 HB3 -0.31 0.12 0.16 -0.04 1.64 1.57 3k6vA1 LEU 265 HG -0.24 0.09 -0.32 -0.04 1.64 1.13 3k6vA1 LEU 265 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.79 3k6vA1 LEU 265 HD23 -0.49 -0.01 -0.09 -0.04 0.89 0.25 3k6vA1 SER 266 H 0.01 0.05 -0.20 -0.55 8.46 7.77 3k6vA1 SER 266 HA -0.01 0.34 0.72 -0.75 4.49 4.79 3k6vA1 SER 266 HB2 0.04 0.08 0.06 -0.04 3.95 4.08 3k6vA1 SER 266 HB3 0.01 -0.04 0.09 -0.04 3.93 3.95 3k6vA1 SER 267 H 0.43 0.10 -0.12 -0.55 8.46 8.32 3k6vA1 SER 267 HA 0.14 0.26 0.77 -0.75 4.49 4.91 3k6vA1 SER 267 HB2 0.22 0.00 -0.10 -0.04 3.95 4.03 3k6vA1 SER 267 HB3 0.42 0.00 0.04 -0.04 3.93 4.36 3k6vA1 LEU 268 H 0.07 0.29 0.14 -0.55 8.37 8.33 3k6vA1 LEU 268 HA 0.10 0.08 0.41 -0.75 4.35 4.18 3k6vA1 LEU 268 HB2 -0.01 0.01 0.11 -0.04 1.64 1.71 3k6vA1 LEU 268 HB3 -0.01 0.04 0.02 -0.04 1.64 1.66 3k6vA1 LEU 268 HG -0.03 0.02 0.05 -0.04 1.64 1.64 3k6vA1 LEU 268 HD13 -0.12 0.02 0.01 -0.04 0.93 0.80 3k6vA1 LEU 268 HD23 -0.10 -0.00 0.00 -0.04 0.89 0.75 3k6vA1 GLU 269 H 0.00 0.08 -0.28 -0.55 8.60 7.86 3k6vA1 GLU 269 HA -0.12 0.12 0.33 -0.75 4.29 3.88 3k6vA1 GLU 269 HB2 -0.17 0.00 -0.02 -0.04 2.09 1.85 3k6vA1 GLU 269 HB3 -0.30 0.05 0.05 -0.04 1.99 1.76 3k6vA1 GLU 269 HG2 -0.08 0.06 0.00 -0.04 2.34 2.28 3k6vA1 GLU 269 HG3 -0.08 0.04 -0.00 -0.04 2.34 2.25 3k6vA1 TYR 270 H -0.02 0.37 -0.49 -0.55 8.29 7.60 3k6vA1 TYR 270 HA -0.23 0.20 0.87 -0.75 4.56 4.65 3k6vA1 TYR 270 HB2 -0.44 0.05 0.02 -0.04 3.06 2.65 3k6vA1 TYR 270 HB3 -0.68 0.02 0.17 -0.04 2.98 2.45 3k6vA1 TYR 270 HD2 -0.06 -0.02 -0.07 -0.04 7.15 6.96 3k6vA1 TYR 270 HE2 0.01 0.04 -0.07 -0.04 6.85 6.79 3k6vA1 ALA 271 H -0.11 0.44 -0.24 -0.55 8.40 7.94 3k6vA1 ALA 271 HA 0.02 0.02 0.36 -0.75 4.34 3.99 3k6vA1 ALA 271 HB3 0.05 0.02 0.12 -0.04 1.41 1.57 3k6vA1 ASP 272 H -0.08 0.14 -0.24 -0.55 8.40 7.67 3k6vA1 ASP 272 HA -0.00 0.12 0.45 -0.75 4.63 4.43 3k6vA1 ASP 272 HB2 -0.04 0.01 0.01 -0.04 2.71 2.65 3k6vA1 ASP 272 HB3 -0.01 0.05 0.03 -0.04 2.70 2.72 3k6vA1 ASN 273 H -0.10 0.16 -0.28 -0.55 8.53 7.76 3k6vA1 ASN 273 HA 0.02 0.13 0.78 -0.75 4.76 4.93 3k6vA1 ASN 273 HB2 0.06 -0.09 0.12 -0.04 2.88 2.93 3k6vA1 ASN 273 HB3 -0.08 0.13 0.15 -0.04 2.79 2.95 3k6vA1 ASN 273 HD21 0.07 -0.09 -0.03 -0.04 7.03 6.95 3k6vA1 ASN 273 HD22 0.06 0.57 0.10 -0.04 7.74 8.43 3k6vA1 TYR 274 H -0.19 0.43 -0.03 -0.55 8.29 7.95 3k6vA1 TYR 274 HA 0.02 0.04 0.34 -0.75 4.56 4.21 3k6vA1 TYR 274 HB2 0.04 0.18 -0.16 -0.04 3.06 3.08 3k6vA1 TYR 274 HB3 0.03 -0.18 -0.39 -0.04 2.98 2.40 3k6vA1 TYR 274 HD2 0.04 0.04 -0.20 -0.04 7.15 6.99 3k6vA1 TYR 274 HE2 0.01 0.03 -0.41 -0.04 6.85 6.44 3k6vA1 SER 275 H 0.09 0.29 -0.33 -0.55 8.46 7.96 3k6vA1 SER 275 HA 0.05 0.13 0.46 -0.75 4.49 4.38 3k6vA1 SER 275 HB2 0.02 -0.09 0.12 -0.04 3.95 3.96 3k6vA1 SER 275 HB3 0.05 0.05 0.12 -0.04 3.93 4.11 3k6vA1 LYS 276 H 0.05 0.40 -0.65 -0.55 8.42 7.67 3k6vA1 LYS 276 HA 0.01 0.03 0.53 -0.75 4.32 4.13 3k6vA1 LYS 276 HB2 0.03 0.16 0.12 -0.04 1.87 2.14 3k6vA1 LYS 276 HB3 0.01 -0.08 0.18 -0.04 1.79 1.86 3k6vA1 LYS 276 HG2 0.01 -0.05 0.02 -0.04 1.46 1.39 3k6vA1 LYS 276 HG3 0.02 0.16 0.09 -0.04 1.46 1.69 3k6vA1 LYS 276 HD2 0.03 0.01 0.12 -0.04 1.69 1.81 3k6vA1 LYS 276 HD3 0.01 -0.05 0.05 -0.04 1.68 1.66 3k6vA1 LYS 276 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 3k6vA1 LYS 276 HE3 0.01 0.10 0.02 -0.04 2.99 3.08 3k6vA1 VAL 277 H 0.02 0.38 -0.27 -0.55 8.24 7.82 3k6vA1 VAL 277 HA -0.05 0.23 0.94 -0.75 4.13 4.49 3k6vA1 VAL 277 HB -0.04 -0.01 -0.03 -0.04 2.12 2.01 3k6vA1 VAL 277 HG13 0.00 0.02 0.09 -0.04 0.97 1.05 3k6vA1 VAL 277 HG23 -0.12 -0.01 -0.02 -0.04 0.95 0.76 3k6vA1 GLN 278 H -0.09 0.74 0.41 -0.55 8.47 8.98 3k6vA1 GLN 278 HA -0.09 0.19 1.00 -0.75 4.36 4.71 3k6vA1 GLN 278 HB2 -0.09 -0.02 0.03 -0.04 2.15 2.03 3k6vA1 GLN 278 HB3 -0.10 -0.02 0.00 -0.04 2.02 1.86 3k6vA1 GLN 278 HG2 -0.06 -0.00 0.00 -0.04 2.40 2.31 3k6vA1 GLN 278 HG3 -0.04 0.05 -0.32 -0.04 2.39 2.03 3k6vA1 GLN 278 HE21 -0.04 -0.04 -0.09 -0.04 6.97 6.77 3k6vA1 GLN 278 HE22 -0.04 -0.00 -0.11 -0.04 7.69 7.49 3k6vA1 VAL 279 H -0.16 0.65 0.34 -0.55 8.24 8.52 3k6vA1 VAL 279 HA -0.14 0.24 1.06 -0.75 4.13 4.53 3k6vA1 VAL 279 HB -0.22 -0.08 0.09 -0.04 2.12 1.87 3k6vA1 VAL 279 HG13 -0.02 -0.01 -0.21 -0.04 0.97 0.68 3k6vA1 VAL 279 HG23 -0.04 0.01 -0.18 -0.04 0.95 0.69 3k6vA1 GLU 280 H -0.18 0.94 0.33 -0.55 8.60 9.15 3k6vA1 GLU 280 HA -0.09 0.19 0.96 -0.75 4.29 4.60 3k6vA1 GLU 280 HB2 -0.13 -0.05 -0.03 -0.04 2.09 1.84 3k6vA1 GLU 280 HB3 -0.19 -0.01 0.15 -0.04 1.99 1.90 3k6vA1 GLU 280 HG2 0.02 0.16 -0.31 -0.04 2.34 2.17 3k6vA1 GLU 280 HG3 -0.01 0.06 -0.14 -0.04 2.34 2.21 3k6vA1 MET 281 H -0.05 0.59 0.21 -0.55 8.47 8.68 3k6vA1 MET 281 HA 0.02 0.10 0.59 -0.75 4.52 4.47 3k6vA1 MET 281 HB2 -0.01 0.00 0.12 -0.04 2.15 2.23 3k6vA1 MET 281 HB3 0.03 -0.15 0.18 -0.04 2.03 2.04 3k6vA1 MET 281 HG2 0.06 0.05 0.03 -0.04 2.63 2.73 3k6vA1 MET 281 HG3 -0.06 0.01 -0.09 -0.04 2.56 2.39 3k6vA1 MET 281 HE3 -0.09 -0.01 -0.11 -0.04 2.10 1.85 3k6vA1 VAL 282 H 0.03 0.06 0.10 -0.55 8.24 7.89 3k6vA1 VAL 282 HA 0.03 0.24 0.27 -0.75 4.13 3.92 3k6vA1 VAL 282 HB 0.03 0.18 -0.31 -0.04 2.12 1.98 3k6vA1 VAL 282 HG13 0.02 -0.04 0.01 -0.04 0.97 0.92 3k6vA1 VAL 282 HG23 0.02 -0.02 -0.06 -0.04 0.95 0.85 3k6vA1 ASN 283 H 0.02 0.01 -0.23 -0.55 8.53 7.78 3k6vA1 ASN 283 HA 0.01 0.12 0.39 -0.75 4.76 4.52 3k6vA1 ASN 283 HB2 0.00 0.05 0.08 -0.04 2.88 2.97 3k6vA1 ASN 283 HB3 0.01 -0.01 0.08 -0.04 2.79 2.83 3k6vA1 ASN 283 HD21 0.01 0.05 0.01 -0.04 7.03 7.06 3k6vA1 ASN 283 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 3k6vA1 GLY 284 H 0.01 0.48 -0.46 -0.55 8.43 7.91 3k6vA1 GLY 284 HA2 0.01 0.07 0.23 -0.51 4.01 3.81 3k6vA1 GLY 284 HA3 0.00 0.16 0.76 -0.51 4.01 4.42 3k6vA1 GLU 285 H -0.01 -0.04 -0.26 -0.55 8.60 7.74 3k6vA1 GLU 285 HA -0.03 0.08 0.47 -0.75 4.29 4.05 3k6vA1 GLU 285 HB2 -0.02 0.01 0.03 -0.04 2.09 2.07 3k6vA1 GLU 285 HB3 -0.03 -0.08 0.04 -0.04 1.99 1.88 3k6vA1 GLU 285 HG2 -0.06 0.12 -0.19 -0.04 2.34 2.17 3k6vA1 GLU 285 HG3 -0.03 0.02 0.01 -0.04 2.34 2.30 3k6vA1 VAL 286 H -0.05 0.16 0.23 -0.55 8.24 8.03 3k6vA1 VAL 286 HA -0.11 0.31 1.10 -0.75 4.13 4.67 3k6vA1 VAL 286 HB -0.06 -0.05 0.09 -0.04 2.12 2.07 3k6vA1 VAL 286 HG13 -0.09 -0.01 -0.22 -0.04 0.97 0.61 3k6vA1 VAL 286 HG23 -0.05 0.03 -0.08 -0.04 0.95 0.81 3k6vA1 VAL 287 H -0.21 0.65 0.36 -0.55 8.24 8.48 3k6vA1 VAL 287 HA -0.16 0.16 0.92 -0.75 4.13 4.30 3k6vA1 VAL 287 HB -0.41 0.04 0.01 -0.04 2.12 1.71 3k6vA1 VAL 287 HG13 -0.31 -0.01 -0.11 -0.04 0.97 0.49 3k6vA1 VAL 287 HG23 -0.99 0.01 0.02 -0.04 0.95 -0.06 3k6vA1 THR 288 H -0.09 0.17 0.14 -0.55 8.28 7.95 3k6vA1 THR 288 HA -0.06 0.23 1.06 -0.75 4.39 4.86 3k6vA1 THR 288 HB -0.02 -0.07 0.04 -0.04 4.32 4.23 3k6vA1 THR 288 HG23 0.00 0.11 0.01 -0.04 1.22 1.30 3k6vA1 GLY 289 H -0.00 0.69 0.30 -0.55 8.43 8.87 3k6vA1 GLY 289 HA2 0.02 -0.10 0.48 -0.51 4.01 3.90 3k6vA1 GLY 289 HA3 0.06 0.25 0.35 -0.51 4.01 4.15 3k6vA1 SER 290 H 0.00 0.22 0.21 -0.55 8.46 8.34 3k6vA1 SER 290 HA 0.23 0.11 0.58 -0.75 4.49 4.66 3k6vA1 SER 290 HB2 0.08 -0.02 0.06 -0.04 3.95 4.03 3k6vA1 SER 290 HB3 0.06 0.10 -0.25 -0.04 3.93 3.81 3k6vA1 PRO 291 HA 0.05 0.20 0.26 -0.51 4.44 4.45 3k6vA1 PRO 291 HB2 0.18 -0.04 -0.10 -0.04 2.28 2.27 3k6vA1 PRO 291 HB3 0.19 -0.02 -0.46 -0.04 2.02 1.69 3k6vA1 PRO 291 HG2 0.19 0.02 0.02 -0.04 2.03 2.22 3k6vA1 PRO 291 HG3 0.40 0.14 -0.17 -0.04 2.03 2.35 3k6vA1 PRO 291 HD2 0.19 0.09 0.17 -0.04 3.68 4.08 3k6vA1 PRO 291 HD3 0.32 0.15 0.18 -0.04 3.65 4.26 3k6vA1 ILE 292 H -0.05 0.73 0.33 -0.55 8.25 8.71 3k6vA1 ILE 292 HA -0.11 0.07 0.82 -0.75 4.18 4.21 3k6vA1 ILE 292 HB -0.15 0.05 0.30 -0.04 1.89 2.06 3k6vA1 ILE 292 HG12 -0.08 -0.05 0.02 -0.04 1.49 1.33 3k6vA1 ILE 292 HG13 -0.10 0.24 0.16 -0.04 1.21 1.47 3k6vA1 ILE 292 HG23 -0.35 -0.04 0.02 -0.04 0.93 0.52 3k6vA1 ILE 292 HD13 -0.02 -0.03 -0.08 -0.04 0.88 0.72 3k6vA1 VAL 293 H -0.03 0.24 0.12 -0.55 8.24 8.01 3k6vA1 VAL 293 HA -0.12 0.29 1.16 -0.75 4.13 4.70 3k6vA1 VAL 293 HB 0.16 -0.08 -0.00 -0.04 2.12 2.17 3k6vA1 VAL 293 HG13 -0.17 0.03 -0.08 -0.04 0.97 0.71 3k6vA1 VAL 293 HG23 0.00 -0.01 -0.27 -0.04 0.95 0.62 3k6vA1 TYR 294 H -0.14 0.76 0.35 -0.55 8.29 8.71 3k6vA1 TYR 294 HA -0.09 0.10 0.59 -0.75 4.56 4.41 3k6vA1 TYR 294 HB2 -0.97 -0.04 0.11 -0.04 3.06 2.11 3k6vA1 TYR 294 HB3 -0.71 0.04 -0.04 -0.04 2.98 2.22 3k6vA1 TYR 294 HD2 -0.09 0.05 -0.36 -0.04 7.15 6.71 3k6vA1 TYR 294 HE2 -0.00 -0.05 -0.22 -0.04 6.85 6.54 3k6vA1 GLY 295 H 0.22 0.49 0.31 -0.55 8.43 8.92 3k6vA1 GLY 295 HA2 0.34 0.40 1.14 -0.51 4.01 5.39 3k6vA1 GLY 295 HA3 0.29 -0.07 0.36 -0.51 4.01 4.08 3k6vA1 VAL 296 H 0.41 0.54 0.42 -0.55 8.24 9.07 3k6vA1 VAL 296 HA 0.21 0.32 1.14 -0.75 4.13 5.05 3k6vA1 VAL 296 HB 0.07 -0.04 -0.10 -0.04 2.12 2.01 3k6vA1 VAL 296 HG13 0.19 0.03 -0.04 -0.04 0.97 1.10 3k6vA1 VAL 296 HG23 0.10 0.01 -0.03 -0.04 0.95 0.99 3k6vA1 THR 297 H -0.03 0.62 0.41 -0.55 8.28 8.73 3k6vA1 THR 297 HA -1.14 0.08 0.39 -0.75 4.39 2.97 3k6vA1 THR 297 HB -0.33 0.03 0.08 -0.04 4.32 4.05 3k6vA1 THR 297 HG23 -0.16 -0.02 -0.17 -0.04 1.22 0.83 3k6vA1 ILE 298 H -0.99 0.20 0.11 -0.55 8.25 7.03 3k6vA1 ILE 298 HA -0.06 0.29 0.90 -0.75 4.18 4.55 3k6vA1 ILE 298 HB 0.34 -0.06 0.18 -0.04 1.89 2.31 3k6vA1 ILE 298 HG12 0.13 0.15 0.06 -0.04 1.49 1.78 3k6vA1 ILE 298 HG13 0.32 -0.13 -0.20 -0.04 1.21 1.15 3k6vA1 ILE 298 HG23 0.08 0.09 0.05 -0.04 0.93 1.11 3k6vA1 ILE 298 HD13 0.33 0.01 -0.16 -0.04 0.88 1.02 3k6vA1 PRO 299 HA -0.07 0.25 0.54 -0.51 4.44 4.65 3k6vA1 PRO 299 HB2 -0.02 -0.03 0.04 -0.04 2.28 2.22 3k6vA1 PRO 299 HB3 0.01 0.07 0.12 -0.04 2.02 2.18 3k6vA1 PRO 299 HG2 -0.11 0.04 -0.10 -0.04 2.03 1.81 3k6vA1 PRO 299 HG3 -0.07 -0.01 -0.07 -0.04 2.03 1.84 3k6vA1 PRO 299 HD2 -0.08 0.20 -0.11 -0.04 3.68 3.65 3k6vA1 PRO 299 HD3 -0.10 0.08 -0.13 -0.04 3.65 3.47 3k6vA1 ASN 300 H 0.02 0.79 0.27 -0.55 8.53 9.06 3k6vA1 ASN 300 HA 0.03 0.05 0.40 -0.75 4.76 4.48 3k6vA1 ASN 300 HB2 -0.01 0.06 0.08 -0.04 2.88 2.97 3k6vA1 ASN 300 HB3 -0.01 0.01 0.03 -0.04 2.79 2.78 3k6vA1 ASN 300 HD21 0.00 0.03 -0.37 -0.04 7.03 6.65 3k6vA1 ASN 300 HD22 -0.05 0.28 -0.31 -0.04 7.74 7.62 3k6vA1 ASN 301 H 0.06 0.03 -0.34 -0.55 8.53 7.73 3k6vA1 ASN 301 HA 0.02 0.25 0.83 -0.75 4.76 5.11 3k6vA1 ASN 301 HB2 0.04 -0.00 0.12 -0.04 2.88 3.00 3k6vA1 ASN 301 HB3 0.05 0.03 -0.02 -0.04 2.79 2.81 3k6vA1 ASN 301 HD21 0.12 0.11 -0.05 -0.04 7.03 7.17 3k6vA1 ASN 301 HD22 0.12 0.00 -0.04 -0.04 7.74 7.78 3k6vA1 ALA 302 H 0.01 0.46 -0.31 -0.55 8.40 8.01 3k6vA1 ALA 302 HA -0.04 0.02 0.33 -0.75 4.34 3.89 3k6vA1 ALA 302 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 3k6vA1 GLU 303 H -0.04 0.06 0.06 -0.55 8.60 8.13 3k6vA1 GLU 303 HA -0.00 0.20 0.51 -0.75 4.29 4.25 3k6vA1 GLU 303 HB2 -0.03 -0.07 0.07 -0.04 2.09 2.03 3k6vA1 GLU 303 HB3 -0.01 0.02 0.07 -0.04 1.99 2.03 3k6vA1 GLU 303 HG2 -0.00 0.09 0.01 -0.04 2.34 2.40 3k6vA1 GLU 303 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.29 3k6vA1 ASN 304 H -0.02 0.05 -0.13 -0.55 8.53 7.87 3k6vA1 ASN 304 HA 0.00 0.22 0.80 -0.75 4.76 5.03 3k6vA1 ASN 304 HB2 -0.01 0.11 0.00 -0.04 2.88 2.94 3k6vA1 ASN 304 HB3 -0.01 -0.05 0.25 -0.04 2.79 2.94 3k6vA1 ASN 304 HD21 0.01 0.03 -0.00 -0.04 7.03 7.03 3k6vA1 ASN 304 HD22 0.01 0.11 0.03 -0.04 7.74 7.84 3k6vA1 SER 305 H 0.02 0.36 -0.15 -0.55 8.46 8.15 3k6vA1 SER 305 HA 0.04 0.11 0.40 -0.75 4.49 4.28 3k6vA1 SER 305 HB2 0.07 0.03 0.04 -0.04 3.95 4.06 3k6vA1 SER 305 HB3 0.04 0.18 0.04 -0.04 3.93 4.15 3k6vA1 GLU 306 H 0.03 0.13 -0.13 -0.55 8.60 8.09 3k6vA1 GLU 306 HA 0.04 0.10 0.42 -0.75 4.29 4.09 3k6vA1 GLU 306 HB2 0.02 0.01 0.04 -0.04 2.09 2.12 3k6vA1 GLU 306 HB3 0.03 0.05 0.02 -0.04 1.99 2.04 3k6vA1 GLU 306 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 3k6vA1 GLU 306 HG3 0.03 0.00 0.01 -0.04 2.34 2.34 3k6vA1 LEU 307 H 0.03 0.11 -0.24 -0.55 8.37 7.72 3k6vA1 LEU 307 HA 0.07 0.11 0.47 -0.75 4.35 4.23 3k6vA1 LEU 307 HB2 0.03 -0.01 0.03 -0.04 1.64 1.65 3k6vA1 LEU 307 HB3 0.02 0.08 -0.01 -0.04 1.64 1.70 3k6vA1 LEU 307 HG 0.22 -0.04 -0.13 -0.04 1.64 1.65 3k6vA1 LEU 307 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.83 3k6vA1 LEU 307 HD23 0.07 0.02 -0.24 -0.04 0.89 0.69 3k6vA1 ALA 308 H 0.02 0.39 -0.21 -0.55 8.40 8.06 3k6vA1 ALA 308 HA -0.03 -0.01 0.38 -0.75 4.34 3.93 3k6vA1 ALA 308 HB3 0.02 0.05 0.12 -0.04 1.41 1.56 3k6vA1 THR 309 H 0.07 0.49 -0.23 -0.55 8.28 8.06 3k6vA1 THR 309 HA 0.08 0.01 0.40 -0.75 4.39 4.12 3k6vA1 THR 309 HB 0.05 0.22 0.16 -0.04 4.32 4.70 3k6vA1 THR 309 HG23 0.00 -0.03 -0.11 -0.04 1.22 1.04 3k6vA1 GLU 310 H 0.08 0.35 -0.25 -0.55 8.60 8.24 3k6vA1 GLU 310 HA 0.10 0.01 0.38 -0.75 4.29 4.04 3k6vA1 GLU 310 HB2 0.23 0.13 0.11 -0.04 2.09 2.52 3k6vA1 GLU 310 HB3 0.28 0.00 0.01 -0.04 1.99 2.23 3k6vA1 GLU 310 HG2 0.10 -0.04 0.00 -0.04 2.34 2.35 3k6vA1 GLU 310 HG3 0.07 0.12 0.08 -0.04 2.34 2.58 3k6vA1 PHE 311 H 0.02 0.44 -0.22 -0.55 8.34 8.03 3k6vA1 PHE 311 HA -0.61 0.05 0.43 -0.75 4.62 3.73 3k6vA1 PHE 311 HB2 -1.05 0.04 0.02 -0.04 3.15 2.11 3k6vA1 PHE 311 HB3 -0.36 0.09 0.07 -0.04 3.06 2.83 3k6vA1 PHE 311 HD2 -0.81 0.04 -0.18 -0.04 7.28 6.29 3k6vA1 PHE 311 HE2 -0.35 0.00 -0.23 -0.04 7.38 6.76 3k6vA1 PHE 311 HZ -0.53 0.00 -0.12 -0.04 7.32 6.63 3k6vA1 VAL 312 H 0.05 0.65 -0.10 -0.55 8.24 8.30 3k6vA1 VAL 312 HA -0.17 -0.00 0.40 -0.75 4.13 3.60 3k6vA1 VAL 312 HB 0.09 0.08 0.05 -0.04 2.12 2.31 3k6vA1 VAL 312 HG13 0.12 -0.02 -0.13 -0.04 0.97 0.90 3k6vA1 VAL 312 HG23 0.18 0.04 -0.06 -0.04 0.95 1.07 3k6vA1 ALA 313 H -0.03 0.56 -0.26 -0.55 8.40 8.13 3k6vA1 ALA 313 HA -0.06 0.03 0.40 -0.75 4.34 3.96 3k6vA1 ALA 313 HB3 -0.00 0.03 0.02 -0.04 1.41 1.42 3k6vA1 LEU 314 H -0.10 0.45 -0.28 -0.55 8.37 7.89 3k6vA1 LEU 314 HA -0.06 -0.04 0.45 -0.75 4.35 3.95 3k6vA1 LEU 314 HB2 0.06 0.08 0.11 -0.04 1.64 1.85 3k6vA1 LEU 314 HB3 -0.34 0.15 0.13 -0.04 1.64 1.54 3k6vA1 LEU 314 HG -0.11 -0.07 -0.15 -0.04 1.64 1.26 3k6vA1 LEU 314 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.88 3k6vA1 LEU 314 HD23 0.07 -0.00 -0.06 -0.04 0.89 0.85 3k6vA1 LEU 315 H -0.41 0.49 -0.14 -0.55 8.37 7.77 3k6vA1 LEU 315 HA -0.29 -0.03 0.41 -0.75 4.35 3.68 3k6vA1 LEU 315 HB2 -0.69 -0.04 0.04 -0.04 1.64 0.91 3k6vA1 LEU 315 HB3 -0.40 0.09 0.16 -0.04 1.64 1.45 3k6vA1 LEU 315 HG -0.60 0.06 -0.28 -0.04 1.64 0.77 3k6vA1 LEU 315 HD13 -0.46 -0.02 -0.08 -0.04 0.93 0.33 3k6vA1 LEU 315 HD23 -0.55 -0.03 -0.10 -0.04 0.89 0.16 3k6vA1 LEU 316 H -0.16 0.58 -0.12 -0.55 8.37 8.12 3k6vA1 LEU 316 HA -0.09 0.08 0.52 -0.75 4.35 4.11 3k6vA1 LEU 316 HB2 -0.07 0.03 0.06 -0.04 1.64 1.62 3k6vA1 LEU 316 HB3 -0.04 0.03 0.11 -0.04 1.64 1.70 3k6vA1 LEU 316 HG -0.11 0.10 0.00 -0.04 1.64 1.59 3k6vA1 LEU 316 HD13 -0.02 -0.02 -0.13 -0.04 0.93 0.72 3k6vA1 LEU 316 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.72 3k6vA1 GLY 317 H -0.08 0.26 -0.36 -0.55 8.43 7.70 3k6vA1 GLY 317 HA2 -0.03 0.11 0.49 -0.51 4.01 4.08 3k6vA1 GLY 317 HA3 -0.04 0.03 0.37 -0.51 4.01 3.86 3k6vA1 GLU 318 H -0.01 0.16 0.16 -0.55 8.60 8.36 3k6vA1 GLU 318 HA 0.00 0.10 0.27 -0.75 4.29 3.91 3k6vA1 GLU 318 HB2 -0.00 0.03 0.15 -0.04 2.09 2.23 3k6vA1 GLU 318 HB3 -0.00 -0.00 0.08 -0.04 1.99 2.02 3k6vA1 GLU 318 HG2 0.00 0.01 0.01 -0.04 2.34 2.32 3k6vA1 GLU 318 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.27 3k6vA1 THR 319 H -0.01 0.08 -0.20 -0.55 8.28 7.60 3k6vA1 THR 319 HA 0.00 0.05 0.45 -0.75 4.39 4.14 3k6vA1 THR 319 HB -0.03 0.09 0.08 -0.04 4.32 4.41 3k6vA1 THR 319 HG23 -0.01 0.00 -0.11 -0.04 1.22 1.06 3k6vA1 GLY 320 H -0.04 0.41 -0.08 -0.55 8.43 8.17 3k6vA1 GLY 320 HA2 0.03 -0.09 0.42 -0.51 4.01 3.86 3k6vA1 GLY 320 HA3 -0.04 0.29 0.40 -0.51 4.01 4.15 3k6vA1 GLN 321 H 0.02 0.55 -0.23 -0.55 8.47 8.27 3k6vA1 GLN 321 HA 0.09 0.05 0.43 -0.75 4.36 4.17 3k6vA1 GLN 321 HB2 0.03 0.04 0.08 -0.04 2.15 2.25 3k6vA1 GLN 321 HB3 0.05 -0.07 -0.04 -0.04 2.02 1.91 3k6vA1 GLN 321 HG2 0.02 -0.04 -0.04 -0.04 2.40 2.30 3k6vA1 GLN 321 HG3 0.00 0.26 -0.14 -0.04 2.39 2.47 3k6vA1 GLN 321 HE21 -0.00 -0.13 -0.02 -0.04 6.97 6.77 3k6vA1 GLN 321 HE22 -0.01 0.66 0.09 -0.04 7.69 8.39 3k6vA1 GLN 322 H 0.05 0.51 -0.15 -0.55 8.47 8.32 3k6vA1 GLN 322 HA 0.05 0.00 0.43 -0.75 4.36 4.10 3k6vA1 GLN 322 HB2 0.03 0.06 0.14 -0.04 2.15 2.33 3k6vA1 GLN 322 HB3 0.02 0.08 0.11 -0.04 2.02 2.20 3k6vA1 GLN 322 HG2 0.02 -0.01 -0.00 -0.04 2.40 2.37 3k6vA1 GLN 322 HG3 0.02 -0.02 -0.08 -0.04 2.39 2.27 3k6vA1 GLN 322 HE21 0.03 0.00 -0.00 -0.04 6.97 6.96 3k6vA1 GLN 322 HE22 0.02 -0.00 0.01 -0.04 7.69 7.68 3k6vA1 ILE 323 H 0.06 0.48 -0.17 -0.55 8.25 8.07 3k6vA1 ILE 323 HA -0.01 0.00 0.43 -0.75 4.18 3.85 3k6vA1 ILE 323 HB 0.07 0.16 0.16 -0.04 1.89 2.24 3k6vA1 ILE 323 HG12 -0.02 -0.07 -0.00 -0.04 1.49 1.36 3k6vA1 ILE 323 HG13 0.00 0.08 0.06 -0.04 1.21 1.31 3k6vA1 ILE 323 HG23 -0.15 -0.00 -0.09 -0.04 0.93 0.65 3k6vA1 ILE 323 HD13 -0.03 -0.03 -0.21 -0.04 0.88 0.57 3k6vA1 PHE 324 H 0.31 0.59 -0.20 -0.55 8.34 8.48 3k6vA1 PHE 324 HA 0.03 -0.04 0.49 -0.75 4.62 4.34 3k6vA1 PHE 324 HB2 0.07 0.15 0.18 -0.04 3.15 3.51 3k6vA1 PHE 324 HB3 0.06 0.32 0.05 -0.04 3.06 3.45 3k6vA1 PHE 324 HD2 0.02 0.23 0.04 -0.04 7.28 7.52 3k6vA1 PHE 324 HE2 -0.13 -0.07 -0.10 -0.04 7.38 7.05 3k6vA1 PHE 324 HZ 0.50 -0.09 -0.10 -0.04 7.32 7.59 3k6vA1 ILE 325 H 0.15 0.59 -0.06 -0.55 8.25 8.39 3k6vA1 ILE 325 HA 0.10 -0.04 0.40 -0.75 4.18 3.88 3k6vA1 ILE 325 HB 0.07 0.12 0.20 -0.04 1.89 2.24 3k6vA1 ILE 325 HG12 0.07 -0.07 0.05 -0.04 1.49 1.50 3k6vA1 ILE 325 HG13 0.10 0.10 0.11 -0.04 1.21 1.47 3k6vA1 ILE 325 HG23 0.05 -0.02 -0.12 -0.04 0.93 0.80 3k6vA1 ILE 325 HD13 0.05 -0.02 -0.09 -0.04 0.88 0.78 3k6vA1 GLU 326 H 0.04 0.60 -0.22 -0.55 8.60 8.47 3k6vA1 GLU 326 HA 0.02 0.01 0.32 -0.75 4.29 3.89 3k6vA1 GLU 326 HB2 -0.01 0.12 0.13 -0.04 2.09 2.29 3k6vA1 GLU 326 HB3 -0.01 -0.06 0.06 -0.04 1.99 1.94 3k6vA1 GLU 326 HG2 0.01 -0.06 0.02 -0.04 2.34 2.28 3k6vA1 GLU 326 HG3 0.02 0.08 0.05 -0.04 2.34 2.45 3k6vA1 ASN 327 H -0.02 0.29 -0.54 -0.55 8.53 7.71 3k6vA1 ASN 327 HA -0.03 0.18 0.84 -0.75 4.76 5.00 3k6vA1 ASN 327 HB2 -0.14 0.00 -0.01 -0.04 2.88 2.70 3k6vA1 ASN 327 HB3 -0.18 0.01 0.08 -0.04 2.79 2.66 3k6vA1 ASN 327 HD21 -0.07 -0.08 0.05 -0.04 7.03 6.89 3k6vA1 ASN 327 HD22 -0.15 0.03 0.03 -0.04 7.74 7.61 3k6vA1 GLY 328 H 0.04 0.50 -0.29 -0.55 8.43 8.14 3k6vA1 GLY 328 HA2 0.06 0.06 0.26 -0.51 4.01 3.88 3k6vA1 GLY 328 HA3 0.02 -0.04 0.22 -0.51 4.01 3.71 3k6vA1 GLN 329 H 0.09 0.56 -0.22 -0.55 8.47 8.36 3k6vA1 GLN 329 HA 0.14 0.19 0.94 -0.75 4.36 4.87 3k6vA1 GLN 329 HB2 0.24 -0.00 0.10 -0.04 2.15 2.46 3k6vA1 GLN 329 HB3 0.33 -0.05 0.06 -0.04 2.02 2.32 3k6vA1 GLN 329 HG2 0.20 -0.11 -0.00 -0.04 2.40 2.45 3k6vA1 GLN 329 HG3 0.08 0.09 -0.37 -0.04 2.39 2.14 3k6vA1 GLN 329 HE21 0.00 0.28 -0.02 -0.04 6.97 7.20 3k6vA1 GLN 329 HE22 0.23 -0.15 -0.05 -0.04 7.69 7.68 3k6vA1 PRO 330 HA 0.11 0.07 0.20 -0.51 4.44 4.32 3k6vA1 PRO 330 HB2 0.07 -0.02 0.01 -0.04 2.28 2.29 3k6vA1 PRO 330 HB3 0.07 0.05 0.04 -0.04 2.02 2.14 3k6vA1 PRO 330 HG2 0.06 -0.03 -0.03 -0.04 2.03 1.99 3k6vA1 PRO 330 HG3 0.08 0.03 -0.02 -0.04 2.03 2.08 3k6vA1 PRO 330 HD2 0.08 0.11 0.00 -0.04 3.68 3.83 3k6vA1 PRO 330 HD3 0.08 0.18 -0.37 -0.04 3.65 3.49 3k6vA1 PRO 331 HA 0.00 0.09 0.78 -0.51 4.44 4.80 3k6vA1 PRO 331 HB2 0.04 0.08 -0.05 -0.04 2.28 2.31 3k6vA1 PRO 331 HB3 0.05 0.04 0.18 -0.04 2.02 2.25 3k6vA1 PRO 331 HG2 0.06 -0.03 0.04 -0.04 2.03 2.05 3k6vA1 PRO 331 HG3 0.08 0.08 0.13 -0.04 2.03 2.28 3k6vA1 PRO 331 HD2 0.09 0.01 0.19 -0.04 3.68 3.92 3k6vA1 PRO 331 HD3 0.15 0.12 0.08 -0.04 3.65 3.97 3k6vA1 ILE 332 H 0.00 0.55 -0.05 -0.55 8.25 8.21 3k6vA1 ILE 332 HA 0.01 0.06 0.70 -0.75 4.18 4.20 3k6vA1 ILE 332 HB -0.00 0.01 0.02 -0.04 1.89 1.88 3k6vA1 ILE 332 HG12 -0.01 -0.02 -0.10 -0.04 1.49 1.33 3k6vA1 ILE 332 HG13 -0.02 0.01 -0.31 -0.04 1.21 0.84 3k6vA1 ILE 332 HG23 -0.01 0.03 -0.11 -0.04 0.93 0.80 3k6vA1 ILE 332 HD13 -0.07 -0.04 -0.19 -0.04 0.88 0.54 3k6vA1 VAL 333 H 0.02 0.18 -0.02 -0.55 8.24 7.87 3k6vA1 VAL 333 HA 0.01 0.09 0.81 -0.75 4.13 4.29 3k6vA1 VAL 333 HB 0.02 -0.03 0.03 -0.04 2.12 2.10 3k6vA1 VAL 333 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 3k6vA1 VAL 333 HG23 0.02 0.03 -0.36 -0.04 0.95 0.60 3k6vA1 PRO 334 HA -0.00 0.12 0.41 -0.51 4.44 4.46 3k6vA1 PRO 334 HB2 -0.01 -0.03 -0.23 -0.04 2.28 1.97 3k6vA1 PRO 334 HB3 -0.02 0.14 -0.19 -0.04 2.02 1.92 3k6vA1 PRO 334 HG2 -0.01 -0.02 -0.05 -0.04 2.03 1.91 3k6vA1 PRO 334 HG3 -0.01 0.04 -0.02 -0.04 2.03 2.00 3k6vA1 PRO 334 HD2 -0.01 0.00 0.22 -0.04 3.68 3.86 3k6vA1 PRO 334 HD3 -0.00 0.12 0.24 -0.04 3.65 3.96 3k6vA1 ALA 335 H 0.01 0.30 0.30 -0.55 8.40 8.46 3k6vA1 ALA 335 HA 0.03 0.15 0.56 -0.75 4.34 4.33 3k6vA1 ALA 335 HB3 0.07 0.01 0.07 -0.04 1.41 1.52 3k6vA1 ILE 336 H 0.01 0.49 0.33 -0.55 8.25 8.54 3k6vA1 ILE 336 HA -0.02 0.08 0.89 -0.75 4.18 4.37 3k6vA1 ILE 336 HB -0.06 -0.07 0.23 -0.04 1.89 1.95 3k6vA1 ILE 336 HG12 -0.02 0.02 -0.02 -0.04 1.49 1.43 3k6vA1 ILE 336 HG13 -0.02 0.13 -0.05 -0.04 1.21 1.22 3k6vA1 ILE 336 HG23 -0.04 -0.01 -0.07 -0.04 0.93 0.77 3k6vA1 ILE 336 HD13 -0.04 -0.02 0.00 -0.04 0.88 0.78 3k6vA1 ALA 337 H -0.03 0.22 0.20 -0.55 8.40 8.24 3k6vA1 ALA 337 HA -0.03 0.26 1.17 -0.75 4.34 5.00 3k6vA1 ALA 337 HB3 -0.03 0.02 -0.09 -0.04 1.41 1.27 3k6vA1 GLU 338 H -0.37 0.64 0.36 -0.55 8.60 8.68 3k6vA1 GLU 338 HA -0.12 0.11 0.84 -0.75 4.29 4.37 3k6vA1 GLU 338 HB2 -0.28 0.03 0.04 -0.04 2.09 1.83 3k6vA1 GLU 338 HB3 -1.29 -0.02 0.13 -0.04 1.99 0.76 3k6vA1 GLU 338 HG2 0.08 0.01 -0.06 -0.04 2.34 2.34 3k6vA1 GLU 338 HG3 -0.04 0.05 -0.23 -0.04 2.34 2.07 3k6vA1 GLY 339 H -0.02 0.15 0.14 -0.55 8.43 8.16 3k6vA1 GLY 339 HA2 0.04 0.03 0.35 -0.51 4.01 3.92 3k6vA1 GLY 339 HA3 0.12 0.33 0.72 -0.51 4.01 4.68 3k6vA1 LYS 340 H -0.03 0.10 -0.14 -0.55 8.42 7.79 3k6vA1 LYS 340 HA -0.14 0.09 0.21 -0.75 4.32 3.73 3k6vA1 LYS 340 HB2 -0.07 0.05 -0.02 -0.04 1.87 1.79 3k6vA1 LYS 340 HB3 -0.05 -0.04 0.04 -0.04 1.79 1.70 3k6vA1 LYS 340 HG2 -0.09 -0.02 -0.23 -0.04 1.46 1.08 3k6vA1 LYS 340 HG3 -0.12 -0.01 -0.02 -0.04 1.46 1.27 3k6vA1 LYS 340 HD2 -0.06 0.20 -0.08 -0.04 1.69 1.71 3k6vA1 LYS 340 HD3 -0.05 -0.10 -0.05 -0.04 1.68 1.44 3k6vA1 LYS 340 HE2 -0.06 -0.13 -0.04 -0.04 2.99 2.72 3k6vA1 LYS 340 HE3 -0.08 0.16 0.05 -0.04 2.99 3.08 3k6vA1 ASP 341 H -0.03 0.04 -0.22 -0.55 8.40 7.64 3k6vA1 ASP 341 HA -0.06 0.15 0.41 -0.75 4.63 4.38 3k6vA1 ASP 341 HB2 -0.02 0.04 0.11 -0.04 2.71 2.80 3k6vA1 ASP 341 HB3 -0.03 -0.00 0.05 -0.04 2.70 2.69 3k6vA1 SER 342 H -0.01 0.39 -0.53 -0.55 8.46 7.76 3k6vA1 SER 342 HA 0.01 0.15 0.81 -0.75 4.49 4.70 3k6vA1 SER 342 HB2 0.15 0.17 0.01 -0.04 3.95 4.24 3k6vA1 SER 342 HB3 0.13 -0.06 0.12 -0.04 3.93 4.08 3k6vA1 MET 343 H -0.19 0.42 -0.21 -0.55 8.47 7.94 3k6vA1 MET 343 HA -0.70 0.08 0.60 -0.75 4.52 3.75 3k6vA1 MET 343 HB2 -0.40 0.18 0.04 -0.04 2.15 1.94 3k6vA1 MET 343 HB3 -0.75 -0.06 -0.05 -0.04 2.03 1.12 3k6vA1 MET 343 HG2 -2.27 -0.06 -0.14 -0.04 2.63 0.13 3k6vA1 MET 343 HG3 -0.47 0.14 -0.18 -0.04 2.56 2.00 3k6vA1 MET 343 HE3 -0.74 0.01 -0.25 -0.04 2.10 1.08 3k6vA1 PRO 344 HA -0.08 0.10 0.51 -0.51 4.44 4.46 3k6vA1 PRO 344 HB2 -0.11 -0.17 0.02 -0.04 2.28 1.99 3k6vA1 PRO 344 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 3k6vA1 PRO 344 HG2 -0.00 0.02 0.07 -0.04 2.03 2.08 3k6vA1 PRO 344 HG3 0.02 0.11 0.07 -0.04 2.03 2.19 3k6vA1 PRO 344 HD2 -0.56 0.05 0.16 -0.04 3.68 3.29 3k6vA1 PRO 344 HD3 -0.17 0.24 0.18 -0.04 3.65 3.86 3k6vA1 GLU 345 H -0.06 0.17 0.16 -0.55 8.60 8.32 3k6vA1 GLU 345 HA -0.08 0.14 0.34 -0.75 4.29 3.94 3k6vA1 GLU 345 HB2 -0.04 0.06 0.14 -0.04 2.09 2.21 3k6vA1 GLU 345 HB3 -0.04 -0.06 0.10 -0.04 1.99 1.96 3k6vA1 GLU 345 HG2 -0.04 0.00 -0.22 -0.04 2.34 2.05 3k6vA1 GLU 345 HG3 -0.04 0.03 0.02 -0.04 2.34 2.31 3k6vA1 GLU 346 H -0.05 0.06 -0.23 -0.55 8.60 7.83 3k6vA1 GLU 346 HA -0.04 0.09 0.31 -0.75 4.29 3.89 3k6vA1 GLU 346 HB2 -0.02 -0.00 0.04 -0.04 2.09 2.07 3k6vA1 GLU 346 HB3 -0.03 -0.04 -0.03 -0.04 1.99 1.85 3k6vA1 GLU 346 HG2 -0.03 0.03 -0.26 -0.04 2.34 2.05 3k6vA1 GLU 346 HG3 -0.02 0.02 0.01 -0.04 2.34 2.31 3k6vA1 LEU 347 H -0.14 0.18 -0.38 -0.55 8.37 7.49 3k6vA1 LEU 347 HA -0.12 0.11 0.47 -0.75 4.35 4.05 3k6vA1 LEU 347 HB2 -0.39 0.11 -0.01 -0.04 1.64 1.30 3k6vA1 LEU 347 HB3 -0.32 -0.01 -0.07 -0.04 1.64 1.21 3k6vA1 LEU 347 HG -0.12 -0.10 -0.03 -0.04 1.64 1.35 3k6vA1 LEU 347 HD13 -0.17 0.00 -0.05 -0.04 0.93 0.67 3k6vA1 LEU 347 HD23 -0.06 0.06 -0.18 -0.04 0.89 0.67 3k6vA1 GLN 348 H -0.16 0.45 -0.19 -0.55 8.47 8.01 3k6vA1 GLN 348 HA -0.16 0.01 0.36 -0.75 4.36 3.81 3k6vA1 GLN 348 HB2 -0.10 0.11 0.07 -0.04 2.15 2.20 3k6vA1 GLN 348 HB3 -0.09 -0.04 -0.01 -0.04 2.02 1.84 3k6vA1 GLN 348 HG2 -0.19 -0.01 -0.04 -0.04 2.40 2.13 3k6vA1 GLN 348 HG3 -0.17 0.13 -0.33 -0.04 2.39 1.98 3k6vA1 GLN 348 HE21 -0.07 -0.07 -0.03 -0.04 6.97 6.75 3k6vA1 GLN 348 HE22 -0.12 0.48 -0.11 -0.04 7.69 7.90 3k6vA1 ALA 349 H -0.08 0.29 -0.46 -0.55 8.40 7.60 3k6vA1 ALA 349 HA -0.05 0.06 0.40 -0.75 4.34 3.99 3k6vA1 ALA 349 HB3 -0.04 0.02 0.07 -0.04 1.41 1.42 3k6vA1 LEU 350 H -0.08 0.44 -0.58 -0.55 8.37 7.61 3k6vA1 LEU 350 HA -0.04 0.13 0.74 -0.75 4.35 4.43 3k6vA1 LEU 350 HB2 -0.07 0.07 0.03 -0.04 1.64 1.64 3k6vA1 LEU 350 HB3 -0.04 -0.03 0.07 -0.04 1.64 1.60 3k6vA1 LEU 350 HG -0.05 0.05 -0.11 -0.04 1.64 1.48 3k6vA1 LEU 350 HD13 -0.06 -0.04 -0.02 -0.04 0.93 0.78 3k6vA1 LEU 350 HD23 -0.03 0.00 -0.10 -0.04 0.89 0.72 3k6vA1 VAL 351 H -0.06 0.38 -0.14 -0.55 8.24 7.87 3k6vA1 VAL 351 HA -0.03 0.23 0.93 -0.75 4.13 4.50 3k6vA1 VAL 351 HB -0.04 -0.10 0.00 -0.04 2.12 1.94 3k6vA1 VAL 351 HG13 -0.05 -0.02 -0.28 -0.04 0.97 0.58 3k6vA1 VAL 351 HG23 -0.10 0.02 -0.06 -0.04 0.95 0.76 3k6vA1 VAL 352 H -0.02 0.50 0.14 -0.55 8.24 8.31 3k6vA1 VAL 352 HA -0.02 0.10 0.10 -0.75 4.13 3.56 3k6vA1 VAL 352 HB -0.03 -0.11 0.14 -0.04 2.12 2.09 3k6vA1 VAL 352 HG13 -0.02 -0.01 0.05 -0.04 0.97 0.95 3k6vA1 VAL 352 HG23 -0.02 0.06 -0.09 -0.04 0.95 0.86