============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 8 1.040 70.619 129.706 43.446 -99.200 -91.000 TRP6 8 1.020 70.985 128.350 45.396 -99.200 -91.000 TYR 18 0.840 82.773 138.703 40.097 -99.200 -91.000 TYR 29 0.840 83.507 151.040 37.947 -99.200 -91.000 PHE 33 1.000 81.873 157.037 41.247 -99.200 -91.000 TRP 50 1.040 79.013 157.587 53.763 -99.200 -91.000 TRP6 50 1.020 77.510 155.707 53.793 -99.200 -91.000 PHE 57 1.000 71.787 151.420 58.420 -99.200 -91.000 PHE 71 1.000 62.460 146.503 73.953 -99.200 -91.000 TRP 72 1.040 61.980 142.323 75.680 -99.200 -91.000 TRP6 72 1.020 61.563 142.187 73.330 -99.200 -91.000 TYR 100 0.840 25.907 127.177 64.830 -99.200 -91.000 PHE 104 1.000 26.080 122.510 61.847 -99.200 -91.000 TRP 108 1.040 24.690 116.570 57.993 -99.200 -91.000 TRP6 108 1.020 23.763 114.380 58.323 -99.200 -91.000 TYR 115 0.840 29.983 113.587 48.467 -99.200 -91.000 HIS 135 0.900 36.710 89.717 30.623 -99.200 -91.000 HIS 155 0.900 61.937 82.297 44.527 -99.200 -91.000 HIS 162 0.900 73.870 66.183 37.670 -99.200 -91.000 TYR 166 0.840 79.477 58.463 32.587 -99.200 -91.000 TYR 192 0.840 66.733 45.677 73.230 -99.200 -91.000 HIS 193 0.900 71.287 37.083 71.077 -99.200 -91.000 HIS 199 0.900 65.520 41.217 81.100 -99.200 -91.000 PHE 225 1.000 65.967 25.040 63.113 -99.200 -91.000 PHE 229 1.000 70.633 25.180 58.100 -99.200 -91.000 TYR 236 0.840 78.633 24.863 48.863 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k2sB1 ASP 1 HA -0.00 -0.06 0.15 -0.75 4.63 3.96 3k2sB1 ASP 1 HB2 -0.00 0.07 0.10 -0.04 2.71 2.84 3k2sB1 ASP 1 HB3 -0.00 -0.04 0.05 -0.04 2.70 2.66 3k2sB1 GLU 2 H -0.00 0.24 0.11 -0.55 8.60 8.40 3k2sB1 GLU 2 HA -0.00 0.08 0.24 -0.75 4.29 3.85 3k2sB1 GLU 2 HB2 -0.01 -0.04 -0.10 -0.04 2.09 1.90 3k2sB1 GLU 2 HB3 -0.01 0.03 0.02 -0.04 1.99 1.99 3k2sB1 GLU 2 HG2 -0.00 -0.02 0.13 -0.04 2.34 2.40 3k2sB1 GLU 2 HG3 -0.00 0.12 0.17 -0.04 2.34 2.59 3k2sB1 PRO 3 HA 0.00 0.05 0.45 -0.51 4.44 4.43 3k2sB1 PRO 3 HB2 0.00 0.04 0.15 -0.04 2.28 2.44 3k2sB1 PRO 3 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 3k2sB1 PRO 3 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 3k2sB1 PRO 3 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 3k2sB1 PRO 3 HD2 -0.00 0.10 0.18 -0.04 3.68 3.91 3k2sB1 PRO 3 HD3 -0.00 0.13 0.15 -0.04 3.65 3.88 3k2sB1 PRO 4 HA -0.00 0.08 0.31 -0.51 4.44 4.32 3k2sB1 PRO 4 HB2 0.00 -0.03 0.04 -0.04 2.28 2.25 3k2sB1 PRO 4 HB3 -0.00 0.00 0.10 -0.04 2.02 2.08 3k2sB1 PRO 4 HG2 0.00 -0.01 0.09 -0.04 2.03 2.06 3k2sB1 PRO 4 HG3 -0.00 0.07 0.12 -0.04 2.03 2.17 3k2sB1 PRO 4 HD2 0.00 0.03 0.20 -0.04 3.68 3.87 3k2sB1 PRO 4 HD3 0.00 0.19 0.20 -0.04 3.65 4.01 3k2sB1 GLN 5 H 0.01 0.07 -0.16 -0.55 8.47 7.84 3k2sB1 GLN 5 HA 0.01 0.18 0.76 -0.75 4.36 4.56 3k2sB1 GLN 5 HB2 0.01 -0.04 0.12 -0.04 2.15 2.20 3k2sB1 GLN 5 HB3 0.01 0.01 -0.17 -0.04 2.02 1.82 3k2sB1 GLN 5 HG2 0.02 0.04 -0.16 -0.04 2.40 2.26 3k2sB1 GLN 5 HG3 0.01 0.01 -0.03 -0.04 2.39 2.33 3k2sB1 GLN 5 HE21 0.01 -0.00 -0.04 -0.04 6.97 6.90 3k2sB1 GLN 5 HE22 0.01 0.02 -0.11 -0.04 7.69 7.57 3k2sB1 SER 6 H 0.03 0.11 0.08 -0.55 8.46 8.14 3k2sB1 SER 6 HA 0.04 0.19 0.14 -0.75 4.49 4.10 3k2sB1 SER 6 HB2 0.04 -0.02 0.17 -0.04 3.95 4.10 3k2sB1 SER 6 HB3 0.06 0.03 -0.14 -0.04 3.93 3.84 3k2sB1 PRO 7 HA 0.15 0.12 0.74 -0.51 4.44 4.94 3k2sB1 PRO 7 HB2 0.21 -0.01 0.17 -0.04 2.28 2.60 3k2sB1 PRO 7 HB3 0.12 0.03 0.13 -0.04 2.02 2.25 3k2sB1 PRO 7 HG2 0.06 -0.02 0.17 -0.04 2.03 2.20 3k2sB1 PRO 7 HG3 0.05 0.04 0.10 -0.04 2.03 2.18 3k2sB1 PRO 7 HD2 0.04 0.08 0.22 -0.04 3.68 3.98 3k2sB1 PRO 7 HD3 0.04 0.28 0.17 -0.04 3.65 4.10 3k2sB1 TRP 8 H 0.15 0.48 -0.17 -0.55 7.97 7.89 3k2sB1 TRP 8 HA 0.00 0.01 -0.11 -0.75 4.62 3.78 3k2sB1 TRP 8 HB2 -0.01 0.30 -0.81 -0.04 3.23 2.67 3k2sB1 TRP 8 HB3 -0.00 -0.18 0.06 -0.04 3.23 3.07 3k2sB1 TRP 8 HD1 -0.00 -0.06 -0.15 -0.04 7.22 6.97 3k2sB1 TRP 8 HE1 -0.00 0.03 -0.03 -0.04 10.20 10.16 3k2sB1 TRP 8 HE3 0.00 -0.11 0.02 -0.04 7.59 7.46 3k2sB1 TRP 8 HZ2 0.00 0.02 -0.01 -0.04 7.44 7.41 3k2sB1 TRP 8 HZ3 0.00 -0.01 0.01 -0.04 7.13 7.09 3k2sB1 TRP 8 HH2 0.00 0.02 -0.00 -0.04 7.19 7.16 3k2sB1 ASP 9 H 0.36 0.06 0.04 -0.55 8.40 8.31 3k2sB1 ASP 9 HA 0.04 0.20 0.94 -0.75 4.63 5.06 3k2sB1 ASP 9 HB2 0.06 0.02 0.14 -0.04 2.71 2.88 3k2sB1 ASP 9 HB3 0.01 0.06 0.16 -0.04 2.70 2.90 3k2sB1 ARG 10 H 0.11 0.02 0.09 -0.55 8.46 8.13 3k2sB1 ARG 10 HA 0.08 -0.13 0.37 -0.75 4.34 3.91 3k2sB1 ARG 10 HB2 0.07 0.32 -0.21 -0.04 1.90 2.03 3k2sB1 ARG 10 HB3 0.02 -0.19 -0.04 -0.04 1.80 1.55 3k2sB1 ARG 10 HG2 0.08 -0.05 -0.00 -0.04 1.67 1.66 3k2sB1 ARG 10 HG3 0.19 -0.12 -0.24 -0.04 1.67 1.46 3k2sB1 ARG 10 HD2 0.10 0.27 0.06 -0.04 3.22 3.60 3k2sB1 ARG 10 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.14 3k2sB1 VAL 11 H 0.07 0.09 0.14 -0.55 8.24 7.99 3k2sB1 VAL 11 HA 0.13 0.18 0.60 -0.75 4.13 4.30 3k2sB1 VAL 11 HB 0.06 -0.07 0.12 -0.04 2.12 2.19 3k2sB1 VAL 11 HG13 0.06 0.02 -0.07 -0.04 0.97 0.95 3k2sB1 VAL 11 HG23 0.06 0.01 0.04 -0.04 0.95 1.02 3k2sB1 LYS 12 H 0.03 -0.05 -0.11 -0.55 8.42 7.73 3k2sB1 LYS 12 HA 0.02 0.18 0.19 -0.75 4.32 3.96 3k2sB1 LYS 12 HB2 0.01 -0.08 0.17 -0.04 1.87 1.92 3k2sB1 LYS 12 HB3 0.00 0.09 0.00 -0.04 1.79 1.84 3k2sB1 LYS 12 HG2 0.02 0.09 -0.02 -0.04 1.46 1.51 3k2sB1 LYS 12 HG3 0.03 -0.14 0.01 -0.04 1.46 1.32 3k2sB1 LYS 12 HD2 0.03 -0.04 0.05 -0.04 1.69 1.69 3k2sB1 LYS 12 HD3 0.01 0.06 0.02 -0.04 1.68 1.73 3k2sB1 LYS 12 HE2 0.03 0.05 0.01 -0.04 2.99 3.03 3k2sB1 LYS 12 HE3 0.04 -0.05 0.03 -0.04 2.99 2.96 3k2sB1 ASP 13 H -0.03 0.06 0.07 -0.55 8.40 7.95 3k2sB1 ASP 13 HA -0.05 0.14 0.27 -0.75 4.63 4.24 3k2sB1 ASP 13 HB2 -0.06 0.05 0.03 -0.04 2.71 2.69 3k2sB1 ASP 13 HB3 -0.05 0.08 0.08 -0.04 2.70 2.76 3k2sB1 LEU 14 H -0.18 0.10 -0.24 -0.55 8.37 7.51 3k2sB1 LEU 14 HA -0.28 0.10 0.42 -0.75 4.35 3.84 3k2sB1 LEU 14 HB2 -0.53 0.12 -0.05 -0.04 1.64 1.14 3k2sB1 LEU 14 HB3 -1.33 -0.02 0.07 -0.04 1.64 0.32 3k2sB1 LEU 14 HG -0.15 -0.08 -0.04 -0.04 1.64 1.33 3k2sB1 LEU 14 HD13 -0.02 0.05 0.02 -0.04 0.93 0.94 3k2sB1 LEU 14 HD23 -0.14 0.01 -0.01 -0.04 0.89 0.72 3k2sB1 ALA 15 H -0.17 0.37 -0.51 -0.55 8.40 7.55 3k2sB1 ALA 15 HA 0.02 -0.03 0.51 -0.75 4.34 4.07 3k2sB1 ALA 15 HB3 -0.00 0.05 0.11 -0.04 1.41 1.53 3k2sB1 THR 16 H -0.09 0.43 -0.15 -0.55 8.28 7.93 3k2sB1 THR 16 HA -0.02 0.05 0.44 -0.75 4.39 4.11 3k2sB1 THR 16 HB -0.04 0.00 0.12 -0.04 4.32 4.37 3k2sB1 THR 16 HG23 -0.06 0.05 -0.05 -0.04 1.22 1.12 3k2sB1 VAL 17 H -0.12 0.36 -0.33 -0.55 8.24 7.60 3k2sB1 VAL 17 HA 0.01 0.13 0.78 -0.75 4.13 4.29 3k2sB1 VAL 17 HB -0.12 0.11 0.19 -0.04 2.12 2.26 3k2sB1 VAL 17 HG13 0.07 -0.00 -0.07 -0.04 0.97 0.93 3k2sB1 VAL 17 HG23 -0.05 0.01 -0.06 -0.04 0.95 0.81 3k2sB1 TYR 18 H -0.02 0.69 0.22 -0.55 8.29 8.63 3k2sB1 TYR 18 HA 0.00 -0.00 0.31 -0.75 4.56 4.12 3k2sB1 TYR 18 HB2 0.01 -0.02 0.10 -0.04 3.06 3.10 3k2sB1 TYR 18 HB3 0.01 -0.00 0.01 -0.04 2.98 2.95 3k2sB1 TYR 18 HD2 0.00 -0.03 -0.06 -0.04 7.15 7.02 3k2sB1 TYR 18 HE2 0.01 0.04 -0.01 -0.04 6.85 6.84 3k2sB1 VAL 19 H 0.10 0.55 -0.04 -0.55 8.24 8.30 3k2sB1 VAL 19 HA 0.06 0.04 0.54 -0.75 4.13 4.02 3k2sB1 VAL 19 HB 0.03 0.08 0.14 -0.04 2.12 2.33 3k2sB1 VAL 19 HG13 0.03 -0.00 -0.09 -0.04 0.97 0.86 3k2sB1 VAL 19 HG23 0.05 -0.01 0.06 -0.04 0.95 1.01 3k2sB1 ASP 20 H 0.04 0.21 -0.17 -0.55 8.40 7.93 3k2sB1 ASP 20 HA 0.02 0.02 0.33 -0.75 4.63 4.25 3k2sB1 ASP 20 HB2 0.02 0.12 0.10 -0.04 2.71 2.91 3k2sB1 ASP 20 HB3 0.02 -0.00 0.05 -0.04 2.70 2.73 3k2sB1 VAL 21 H 0.06 0.74 -0.05 -0.55 8.24 8.43 3k2sB1 VAL 21 HA 0.03 0.03 0.57 -0.75 4.13 4.01 3k2sB1 VAL 21 HB 0.08 0.09 0.07 -0.04 2.12 2.31 3k2sB1 VAL 21 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 3k2sB1 VAL 21 HG23 0.04 0.02 0.02 -0.04 0.95 0.98 3k2sB1 LEU 22 H 0.05 0.54 -0.07 -0.55 8.37 8.34 3k2sB1 LEU 22 HA 0.04 -0.23 0.46 -0.75 4.35 3.87 3k2sB1 LEU 22 HB2 0.02 0.00 0.13 -0.04 1.64 1.76 3k2sB1 LEU 22 HB3 0.04 0.22 0.22 -0.04 1.64 2.08 3k2sB1 LEU 22 HG 0.02 0.03 -0.19 -0.04 1.64 1.46 3k2sB1 LEU 22 HD13 0.02 -0.04 -0.07 -0.04 0.93 0.79 3k2sB1 LEU 22 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 3k2sB1 LYS 23 H 0.03 0.61 -0.08 -0.55 8.42 8.43 3k2sB1 LYS 23 HA 0.02 0.00 0.42 -0.75 4.32 4.01 3k2sB1 LYS 23 HB2 0.02 0.02 0.04 -0.04 1.87 1.91 3k2sB1 LYS 23 HB3 0.02 0.04 0.14 -0.04 1.79 1.95 3k2sB1 LYS 23 HG2 0.02 -0.04 -0.05 -0.04 1.46 1.35 3k2sB1 LYS 23 HG3 0.02 0.03 -0.21 -0.04 1.46 1.25 3k2sB1 LYS 23 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 3k2sB1 LYS 23 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 3k2sB1 LYS 23 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 3k2sB1 LYS 23 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 3k2sB1 ASP 24 H 0.02 0.37 -0.13 -0.55 8.40 8.12 3k2sB1 ASP 24 HA 0.02 0.13 0.79 -0.75 4.63 4.82 3k2sB1 ASP 24 HB2 0.02 0.11 0.20 -0.04 2.71 3.00 3k2sB1 ASP 24 HB3 0.02 -0.05 -0.00 -0.04 2.70 2.63 3k2sB1 SER 25 H 0.03 0.44 0.19 -0.55 8.46 8.58 3k2sB1 SER 25 HA 0.04 0.06 0.89 -0.75 4.49 4.73 3k2sB1 SER 25 HB2 0.04 -0.05 0.07 -0.04 3.95 3.97 3k2sB1 SER 25 HB3 0.03 0.08 -0.37 -0.04 3.93 3.62 3k2sB1 GLY 26 H 0.05 0.64 0.25 -0.55 8.43 8.83 3k2sB1 GLY 26 HA2 0.18 0.06 0.36 -0.51 4.01 4.09 3k2sB1 GLY 26 HA3 0.08 0.02 0.16 -0.51 4.01 3.76 3k2sB1 ARG 27 H 0.06 0.20 -0.15 -0.55 8.46 8.01 3k2sB1 ARG 27 HA 0.02 0.08 0.60 -0.75 4.34 4.29 3k2sB1 ARG 27 HB2 0.02 0.14 0.08 -0.04 1.90 2.11 3k2sB1 ARG 27 HB3 0.03 -0.02 0.02 -0.04 1.80 1.79 3k2sB1 ARG 27 HG2 0.01 -0.05 -0.28 -0.04 1.67 1.31 3k2sB1 ARG 27 HG3 0.01 -0.01 -0.03 -0.04 1.67 1.60 3k2sB1 ARG 27 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 3k2sB1 ARG 27 HD3 0.02 0.08 -0.03 -0.04 3.22 3.24 3k2sB1 ASP 28 H 0.05 0.21 -0.08 -0.55 8.40 8.04 3k2sB1 ASP 28 HA 0.01 0.02 0.20 -0.75 4.63 4.10 3k2sB1 ASP 28 HB2 0.05 0.10 0.17 -0.04 2.71 2.98 3k2sB1 ASP 28 HB3 0.03 -0.01 0.04 -0.04 2.70 2.72 3k2sB1 TYR 29 H 0.18 0.41 -0.17 -0.55 8.29 8.16 3k2sB1 TYR 29 HA 0.03 0.02 0.45 -0.75 4.56 4.31 3k2sB1 TYR 29 HB2 0.00 0.00 0.08 -0.04 3.06 3.11 3k2sB1 TYR 29 HB3 -0.00 0.14 0.10 -0.04 2.98 3.18 3k2sB1 TYR 29 HD2 -0.03 0.04 -0.02 -0.04 7.15 7.10 3k2sB1 TYR 29 HE2 -0.17 0.02 -0.02 -0.04 6.85 6.64 3k2sB1 VAL 30 H -0.37 0.43 -0.22 -0.55 8.24 7.53 3k2sB1 VAL 30 HA -0.49 0.04 0.40 -0.75 4.13 3.34 3k2sB1 VAL 30 HB -0.21 -0.04 0.11 -0.04 2.12 1.94 3k2sB1 VAL 30 HG13 -0.43 0.03 0.08 -0.04 0.97 0.62 3k2sB1 VAL 30 HG23 -0.09 0.05 -0.03 -0.04 0.95 0.84 3k2sB1 SER 31 H -0.08 0.30 -0.18 -0.55 8.46 7.96 3k2sB1 SER 31 HA -0.04 0.06 0.56 -0.75 4.49 4.31 3k2sB1 SER 31 HB2 -0.03 0.01 0.06 -0.04 3.95 3.95 3k2sB1 SER 31 HB3 -0.02 0.11 0.11 -0.04 3.93 4.09 3k2sB1 GLN 32 H 0.00 0.46 -0.01 -0.55 8.47 8.37 3k2sB1 GLN 32 HA 0.00 0.08 0.66 -0.75 4.36 4.35 3k2sB1 GLN 32 HB2 0.07 0.08 0.14 -0.04 2.15 2.40 3k2sB1 GLN 32 HB3 0.05 -0.01 0.05 -0.04 2.02 2.07 3k2sB1 GLN 32 HG2 0.02 0.08 0.02 -0.04 2.40 2.48 3k2sB1 GLN 32 HG3 0.04 -0.01 -0.03 -0.04 2.39 2.35 3k2sB1 GLN 32 HE21 0.01 0.00 -0.02 -0.04 6.97 6.92 3k2sB1 GLN 32 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 3k2sB1 PHE 33 H 0.10 0.59 -0.06 -0.55 8.34 8.42 3k2sB1 PHE 33 HA -0.02 0.03 0.56 -0.75 4.62 4.44 3k2sB1 PHE 33 HB2 -0.05 0.06 0.13 -0.04 3.15 3.24 3k2sB1 PHE 33 HB3 -0.19 0.08 0.19 -0.04 3.06 3.10 3k2sB1 PHE 33 HD2 -0.06 0.02 -0.01 -0.04 7.28 7.20 3k2sB1 PHE 33 HE2 -0.04 -0.00 -0.04 -0.04 7.38 7.26 3k2sB1 PHE 33 HZ -0.05 -0.01 -0.03 -0.04 7.32 7.19 3k2sB1 GLU 34 H -0.05 0.54 -0.10 -0.55 8.60 8.45 3k2sB1 GLU 34 HA -0.23 0.00 0.47 -0.75 4.29 3.78 3k2sB1 GLU 34 HB2 -0.06 0.14 0.21 -0.04 2.09 2.34 3k2sB1 GLU 34 HB3 -0.06 0.12 0.19 -0.04 1.99 2.19 3k2sB1 GLU 34 HG2 -0.07 -0.02 -0.02 -0.04 2.34 2.18 3k2sB1 GLU 34 HG3 -0.07 -0.03 0.08 -0.04 2.34 2.28 3k2sB1 GLY 35 H -0.08 0.30 -0.42 -0.55 8.43 7.69 3k2sB1 GLY 35 HA2 -0.07 0.03 0.41 -0.51 4.01 3.86 3k2sB1 GLY 35 HA3 -0.05 0.07 0.29 -0.51 4.01 3.81 3k2sB1 SER 36 H -0.12 0.41 -0.13 -0.55 8.46 8.07 3k2sB1 SER 36 HA -0.07 0.05 0.61 -0.75 4.49 4.32 3k2sB1 SER 36 HB2 -0.01 0.02 0.14 -0.04 3.95 4.05 3k2sB1 SER 36 HB3 -0.19 0.10 0.19 -0.04 3.93 4.00 3k2sB1 ALA 37 H -0.32 0.34 -0.27 -0.55 8.40 7.61 3k2sB1 ALA 37 HA -0.19 0.06 0.61 -0.75 4.34 4.06 3k2sB1 ALA 37 HB3 -0.38 0.01 0.07 -0.04 1.41 1.07 3k2sB1 LEU 38 H -0.13 0.47 0.03 -0.55 8.37 8.19 3k2sB1 LEU 38 HA -0.07 -0.02 0.54 -0.75 4.35 4.05 3k2sB1 LEU 38 HB2 -0.07 0.07 0.13 -0.04 1.64 1.73 3k2sB1 LEU 38 HB3 -0.05 -0.06 0.13 -0.04 1.64 1.62 3k2sB1 LEU 38 HG -0.09 0.06 0.08 -0.04 1.64 1.65 3k2sB1 LEU 38 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.78 3k2sB1 LEU 38 HD23 -0.05 -0.02 0.03 -0.04 0.89 0.81 3k2sB1 GLY 39 H -0.07 0.21 -0.59 -0.55 8.43 7.43 3k2sB1 GLY 39 HA2 -0.03 0.05 0.82 -0.51 4.01 4.34 3k2sB1 GLY 39 HA3 -0.04 0.06 0.27 -0.51 4.01 3.79 3k2sB1 LYS 40 H -0.02 0.09 0.10 -0.55 8.42 8.04 3k2sB1 LYS 40 HA -0.02 0.01 0.28 -0.75 4.32 3.84 3k2sB1 LYS 40 HB2 -0.02 0.29 0.36 -0.04 1.87 2.46 3k2sB1 LYS 40 HB3 -0.01 -0.20 0.25 -0.04 1.79 1.78 3k2sB1 LYS 40 HG2 -0.02 -0.04 -0.17 -0.04 1.46 1.20 3k2sB1 LYS 40 HG3 -0.01 0.03 -0.00 -0.04 1.46 1.44 3k2sB1 LYS 40 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.67 3k2sB1 LYS 40 HD3 -0.01 -0.01 0.05 -0.04 1.68 1.67 3k2sB1 LYS 40 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 3k2sB1 LYS 40 HE3 -0.01 0.01 0.00 -0.04 2.99 2.96 3k2sB1 GLN 41 H -0.01 0.11 0.11 -0.55 8.47 8.13 3k2sB1 GLN 41 HA -0.01 0.02 0.35 -0.75 4.36 3.97 3k2sB1 GLN 41 HB2 -0.01 0.01 0.17 -0.04 2.15 2.28 3k2sB1 GLN 41 HB3 -0.01 -0.01 0.15 -0.04 2.02 2.10 3k2sB1 GLN 41 HG2 -0.01 -0.02 -0.10 -0.04 2.40 2.23 3k2sB1 GLN 41 HG3 -0.01 0.01 0.06 -0.04 2.39 2.41 3k2sB1 GLN 41 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 3k2sB1 GLN 41 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 3k2sB1 LEU 42 H -0.02 -0.11 0.15 -0.55 8.37 7.84 3k2sB1 LEU 42 HA -0.01 -0.01 0.25 -0.75 4.35 3.82 3k2sB1 LEU 42 HB2 -0.02 -0.14 -0.24 -0.04 1.64 1.19 3k2sB1 LEU 42 HB3 -0.04 0.33 -0.19 -0.04 1.64 1.70 3k2sB1 LEU 42 HG -0.02 -0.12 0.05 -0.04 1.64 1.51 3k2sB1 LEU 42 HD13 -0.01 0.01 0.04 -0.04 0.93 0.92 3k2sB1 LEU 42 HD23 -0.05 0.06 -0.06 -0.04 0.89 0.81 3k2sB1 ASN 43 H -0.03 0.31 0.12 -0.55 8.53 8.38 3k2sB1 ASN 43 HA -0.05 0.09 0.37 -0.75 4.76 4.42 3k2sB1 ASN 43 HB2 -0.04 -0.02 0.08 -0.04 2.88 2.86 3k2sB1 ASN 43 HB3 -0.05 0.27 0.12 -0.04 2.79 3.08 3k2sB1 ASN 43 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.95 3k2sB1 ASN 43 HD22 -0.02 -0.00 -0.03 -0.04 7.74 7.64 3k2sB1 LEU 44 H -0.01 0.02 -0.44 -0.55 8.37 7.39 3k2sB1 LEU 44 HA 0.01 0.17 0.74 -0.75 4.35 4.51 3k2sB1 LEU 44 HB2 0.00 0.01 0.00 -0.04 1.64 1.61 3k2sB1 LEU 44 HB3 0.01 0.01 0.05 -0.04 1.64 1.67 3k2sB1 LEU 44 HG -0.01 -0.07 -0.00 -0.04 1.64 1.52 3k2sB1 LEU 44 HD13 -0.00 0.02 0.00 -0.04 0.93 0.91 3k2sB1 LEU 44 HD23 -0.00 0.03 -0.05 -0.04 0.89 0.83 3k2sB1 LYS 45 H -0.00 0.41 0.01 -0.55 8.42 8.29 3k2sB1 LYS 45 HA 0.02 -0.00 0.37 -0.75 4.32 3.96 3k2sB1 LYS 45 HB2 0.00 0.17 0.15 -0.04 1.87 2.15 3k2sB1 LYS 45 HB3 0.01 0.03 0.09 -0.04 1.79 1.88 3k2sB1 LYS 45 HG2 0.00 -0.06 -0.02 -0.04 1.46 1.33 3k2sB1 LYS 45 HG3 0.00 0.04 0.01 -0.04 1.46 1.48 3k2sB1 LYS 45 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 3k2sB1 LYS 45 HD3 0.01 -0.06 -0.17 -0.04 1.68 1.42 3k2sB1 LYS 45 HE2 0.00 0.01 -0.05 -0.04 2.99 2.92 3k2sB1 LYS 45 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 3k2sB1 LEU 46 H 0.00 0.23 -0.20 -0.55 8.37 7.86 3k2sB1 LEU 46 HA 0.02 0.13 0.61 -0.75 4.35 4.37 3k2sB1 LEU 46 HB2 -0.03 0.02 0.07 -0.04 1.64 1.66 3k2sB1 LEU 46 HB3 -0.03 0.04 0.04 -0.04 1.64 1.65 3k2sB1 LEU 46 HG -0.01 -0.02 -0.29 -0.04 1.64 1.27 3k2sB1 LEU 46 HD13 -0.06 0.00 -0.03 -0.04 0.93 0.80 3k2sB1 LEU 46 HD23 -0.01 -0.05 -0.08 -0.04 0.89 0.71 3k2sB1 LEU 47 H 0.05 0.25 -0.36 -0.55 8.37 7.77 3k2sB1 LEU 47 HA 0.23 0.10 0.76 -0.75 4.35 4.68 3k2sB1 LEU 47 HB2 0.05 0.13 0.16 -0.04 1.64 1.94 3k2sB1 LEU 47 HB3 0.07 -0.00 -0.01 -0.04 1.64 1.66 3k2sB1 LEU 47 HG 0.10 0.00 -0.07 -0.04 1.64 1.64 3k2sB1 LEU 47 HD13 0.04 0.03 0.03 -0.04 0.93 0.99 3k2sB1 LEU 47 HD23 0.16 -0.02 0.04 -0.04 0.89 1.03 3k2sB1 ASP 48 H 0.05 0.52 0.19 -0.55 8.40 8.62 3k2sB1 ASP 48 HA 0.03 0.03 0.34 -0.75 4.63 4.28 3k2sB1 ASP 48 HB2 0.02 0.01 0.09 -0.04 2.71 2.78 3k2sB1 ASP 48 HB3 0.03 0.13 0.08 -0.04 2.70 2.89 3k2sB1 ASN 49 H 0.08 0.20 -0.43 -0.55 8.53 7.83 3k2sB1 ASN 49 HA 0.03 -0.00 0.55 -0.75 4.76 4.58 3k2sB1 ASN 49 HB2 0.03 -0.02 0.14 -0.04 2.88 2.99 3k2sB1 ASN 49 HB3 0.02 0.07 -0.09 -0.04 2.79 2.76 3k2sB1 ASN 49 HD21 0.03 0.03 -0.02 -0.04 7.03 7.03 3k2sB1 ASN 49 HD22 0.03 -0.13 -0.12 -0.04 7.74 7.49 3k2sB1 TRP 50 H 0.22 0.48 -0.12 -0.55 7.97 8.00 3k2sB1 TRP 50 HA -0.04 0.16 0.85 -0.75 4.62 4.85 3k2sB1 TRP 50 HB2 -0.01 0.24 0.21 -0.04 3.23 3.62 3k2sB1 TRP 50 HB3 -0.01 0.04 0.33 -0.04 3.23 3.55 3k2sB1 TRP 50 HD1 -0.00 0.01 0.05 -0.04 7.22 7.23 3k2sB1 TRP 50 HE1 0.00 0.01 -0.01 -0.04 10.20 10.16 3k2sB1 TRP 50 HE3 -0.05 0.04 0.14 -0.04 7.59 7.68 3k2sB1 TRP 50 HZ2 0.01 0.02 -0.01 -0.04 7.44 7.41 3k2sB1 TRP 50 HZ3 -0.09 0.02 0.01 -0.04 7.13 7.03 3k2sB1 TRP 50 HH2 -0.01 0.02 -0.01 -0.04 7.19 7.15 3k2sB1 ASP 51 H -0.05 0.41 0.16 -0.55 8.40 8.37 3k2sB1 ASP 51 HA -0.62 -0.03 0.52 -0.75 4.63 3.74 3k2sB1 ASP 51 HB2 -0.11 0.11 0.12 -0.04 2.71 2.79 3k2sB1 ASP 51 HB3 -0.17 0.01 0.13 -0.04 2.70 2.63 3k2sB1 SER 52 H -0.09 0.13 -0.44 -0.55 8.46 7.51 3k2sB1 SER 52 HA -0.10 0.11 0.57 -0.75 4.49 4.32 3k2sB1 SER 52 HB2 -0.04 0.03 0.03 -0.04 3.95 3.93 3k2sB1 SER 52 HB3 -0.04 0.08 0.07 -0.04 3.93 4.00 3k2sB1 VAL 53 H -0.21 0.46 -0.27 -0.55 8.24 7.68 3k2sB1 VAL 53 HA -0.21 0.09 0.58 -0.75 4.13 3.84 3k2sB1 VAL 53 HB -0.32 0.15 0.19 -0.04 2.12 2.11 3k2sB1 VAL 53 HG13 -0.28 -0.01 0.00 -0.04 0.97 0.64 3k2sB1 VAL 53 HG23 0.04 0.01 0.05 -0.04 0.95 1.01 3k2sB1 THR 54 H -0.66 0.32 0.07 -0.55 8.28 7.46 3k2sB1 THR 54 HA -0.36 0.06 0.42 -0.75 4.39 3.76 3k2sB1 THR 54 HB -0.40 0.05 0.18 -0.04 4.32 4.12 3k2sB1 THR 54 HG23 -0.21 0.01 -0.03 -0.04 1.22 0.95 3k2sB1 SER 55 H -0.21 0.64 -0.11 -0.55 8.46 8.23 3k2sB1 SER 55 HA -0.07 0.00 0.53 -0.75 4.49 4.20 3k2sB1 SER 55 HB2 -0.06 -0.04 0.12 -0.04 3.95 3.93 3k2sB1 SER 55 HB3 -0.10 0.00 0.11 -0.04 3.93 3.91 3k2sB1 THR 56 H -0.14 0.18 -0.68 -0.55 8.28 7.10 3k2sB1 THR 56 HA -0.02 0.06 0.69 -0.75 4.39 4.36 3k2sB1 THR 56 HB -0.15 0.11 0.22 -0.04 4.32 4.46 3k2sB1 THR 56 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 3k2sB1 PHE 57 H 0.01 0.56 0.03 -0.55 8.34 8.39 3k2sB1 PHE 57 HA -0.04 0.02 0.57 -0.75 4.62 4.42 3k2sB1 PHE 57 HB2 -0.09 0.12 0.23 -0.04 3.15 3.37 3k2sB1 PHE 57 HB3 -0.05 -0.02 0.04 -0.04 3.06 2.99 3k2sB1 PHE 57 HD2 -0.02 -0.02 -0.02 -0.04 7.28 7.18 3k2sB1 PHE 57 HE2 0.03 -0.01 -0.01 -0.04 7.38 7.35 3k2sB1 PHE 57 HZ 0.03 -0.00 -0.00 -0.04 7.32 7.31 3k2sB1 SER 58 H 0.04 0.61 0.01 -0.55 8.46 8.58 3k2sB1 SER 58 HA -0.01 0.04 0.58 -0.75 4.49 4.35 3k2sB1 SER 58 HB2 -0.02 -0.02 0.05 -0.04 3.95 3.92 3k2sB1 SER 58 HB3 -0.03 0.10 0.14 -0.04 3.93 4.10 3k2sB1 LYS 59 H -0.01 0.67 -0.18 -0.55 8.42 8.35 3k2sB1 LYS 59 HA -0.03 -0.02 0.28 -0.75 4.32 3.79 3k2sB1 LYS 59 HB2 -0.03 0.08 0.17 -0.04 1.87 2.05 3k2sB1 LYS 59 HB3 -0.02 0.02 0.19 -0.04 1.79 1.95 3k2sB1 LYS 59 HG2 -0.02 -0.03 -0.05 -0.04 1.46 1.31 3k2sB1 LYS 59 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.40 3k2sB1 LYS 59 HD2 -0.03 -0.00 -0.00 -0.04 1.69 1.62 3k2sB1 LYS 59 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.61 3k2sB1 LYS 59 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 3k2sB1 LYS 59 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 3k2sB1 LEU 60 H 0.03 0.71 -0.24 -0.55 8.37 8.33 3k2sB1 LEU 60 HA -0.02 -0.02 0.63 -0.75 4.35 4.19 3k2sB1 LEU 60 HB2 0.06 0.11 0.23 -0.04 1.64 2.00 3k2sB1 LEU 60 HB3 -0.01 -0.04 0.05 -0.04 1.64 1.59 3k2sB1 LEU 60 HG 0.04 0.04 0.06 -0.04 1.64 1.74 3k2sB1 LEU 60 HD13 0.17 -0.02 -0.05 -0.04 0.93 0.99 3k2sB1 LEU 60 HD23 0.01 -0.02 0.03 -0.04 0.89 0.86 3k2sB1 ARG 61 H -0.03 0.54 -0.02 -0.55 8.46 8.41 3k2sB1 ARG 61 HA -0.08 0.08 0.26 -0.75 4.34 3.84 3k2sB1 ARG 61 HB2 -0.07 -0.05 0.11 -0.04 1.90 1.85 3k2sB1 ARG 61 HB3 -0.07 0.06 0.17 -0.04 1.80 1.91 3k2sB1 ARG 61 HG2 -0.04 -0.05 0.03 -0.04 1.67 1.57 3k2sB1 ARG 61 HG3 -0.04 0.17 -0.01 -0.04 1.67 1.75 3k2sB1 ARG 61 HD2 -0.05 0.00 -0.10 -0.04 3.22 3.03 3k2sB1 ARG 61 HD3 -0.04 -0.05 -0.02 -0.04 3.22 3.07 3k2sB1 GLU 62 H -0.04 0.37 -0.47 -0.55 8.60 7.91 3k2sB1 GLU 62 HA -0.06 0.09 0.70 -0.75 4.29 4.26 3k2sB1 GLU 62 HB2 -0.04 0.12 -0.12 -0.04 2.09 2.01 3k2sB1 GLU 62 HB3 -0.04 -0.06 0.04 -0.04 1.99 1.89 3k2sB1 GLU 62 HG2 -0.04 -0.04 -0.03 -0.04 2.34 2.19 3k2sB1 GLU 62 HG3 -0.04 0.02 -0.26 -0.04 2.34 2.02 3k2sB1 GLN 63 H -0.06 0.37 -0.17 -0.55 8.47 8.07 3k2sB1 GLN 63 HA -0.06 0.10 0.79 -0.75 4.36 4.43 3k2sB1 GLN 63 HB2 -0.04 0.07 0.18 -0.04 2.15 2.32 3k2sB1 GLN 63 HB3 -0.06 0.04 0.33 -0.04 2.02 2.29 3k2sB1 GLN 63 HG2 -0.06 -0.04 -0.08 -0.04 2.40 2.17 3k2sB1 GLN 63 HG3 -0.05 -0.03 0.08 -0.04 2.39 2.35 3k2sB1 GLN 63 HE21 -0.02 -0.02 -0.00 -0.04 6.97 6.88 3k2sB1 GLN 63 HE22 -0.03 -0.02 -0.00 -0.04 7.69 7.60 3k2sB1 LEU 64 H -0.10 0.69 0.19 -0.55 8.37 8.61 3k2sB1 LEU 64 HA -0.25 -0.03 0.31 -0.75 4.35 3.63 3k2sB1 LEU 64 HB2 -0.13 0.08 0.06 -0.04 1.64 1.61 3k2sB1 LEU 64 HB3 -0.21 -0.02 0.04 -0.04 1.64 1.41 3k2sB1 LEU 64 HG -0.09 0.04 0.12 -0.04 1.64 1.68 3k2sB1 LEU 64 HD13 -0.07 -0.02 -0.01 -0.04 0.93 0.79 3k2sB1 LEU 64 HD23 -0.12 -0.00 -0.07 -0.04 0.89 0.65 3k2sB1 GLY 65 H -0.14 0.31 -1.18 -0.55 8.43 6.87 3k2sB1 GLY 65 HA2 -0.13 0.12 0.66 -0.51 4.01 4.15 3k2sB1 GLY 65 HA3 -0.10 0.12 0.21 -0.51 4.01 3.74 3k2sB1 PRO 66 HA -0.09 0.14 0.70 -0.51 4.44 4.67 3k2sB1 PRO 66 HB2 -0.06 0.01 0.13 -0.04 2.28 2.32 3k2sB1 PRO 66 HB3 -0.05 -0.01 0.13 -0.04 2.02 2.05 3k2sB1 PRO 66 HG2 -0.08 0.10 0.11 -0.04 2.03 2.12 3k2sB1 PRO 66 HG3 -0.05 0.03 0.12 -0.04 2.03 2.08 3k2sB1 PRO 66 HD2 -0.09 -0.05 -0.23 -0.04 3.68 3.26 3k2sB1 PRO 66 HD3 -0.07 0.15 0.04 -0.04 3.65 3.73 3k2sB1 VAL 67 H -0.21 0.15 0.01 -0.55 8.24 7.64 3k2sB1 VAL 67 HA -0.34 0.07 0.26 -0.75 4.13 3.36 3k2sB1 VAL 67 HB -0.14 0.05 0.00 -0.04 2.12 2.00 3k2sB1 VAL 67 HG13 -0.18 0.03 -0.06 -0.04 0.97 0.71 3k2sB1 VAL 67 HG23 -0.11 -0.02 0.06 -0.04 0.95 0.84 3k2sB1 THR 68 H -0.38 -0.03 -0.62 -0.55 8.28 6.71 3k2sB1 THR 68 HA -1.23 0.05 0.12 -0.75 4.39 2.58 3k2sB1 THR 68 HB -0.24 0.17 -0.07 -0.04 4.32 4.13 3k2sB1 THR 68 HG23 -0.12 -0.02 0.07 -0.04 1.22 1.11 3k2sB1 GLN 69 H -0.06 0.12 -0.00 -0.55 8.47 7.97 3k2sB1 GLN 69 HA 0.04 -0.02 0.38 -0.75 4.36 4.01 3k2sB1 GLN 69 HB2 -0.07 0.32 -0.26 -0.04 2.15 2.11 3k2sB1 GLN 69 HB3 -0.00 -0.04 -0.06 -0.04 2.02 1.87 3k2sB1 GLN 69 HG2 0.00 -0.07 0.04 -0.04 2.40 2.33 3k2sB1 GLN 69 HG3 -0.05 0.06 -0.08 -0.04 2.39 2.28 3k2sB1 GLN 69 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 3k2sB1 GLN 69 HE22 -0.02 0.05 -0.05 -0.04 7.69 7.63 3k2sB1 GLU 70 H 0.04 0.45 -0.50 -0.55 8.60 8.05 3k2sB1 GLU 70 HA 0.07 0.07 0.55 -0.75 4.29 4.23 3k2sB1 GLU 70 HB2 -0.02 0.32 0.14 -0.04 2.09 2.48 3k2sB1 GLU 70 HB3 0.02 -0.03 0.20 -0.04 1.99 2.13 3k2sB1 GLU 70 HG2 0.02 -0.04 -0.02 -0.04 2.34 2.25 3k2sB1 GLU 70 HG3 0.02 -0.03 -0.40 -0.04 2.34 1.89 3k2sB1 PHE 71 H 0.21 0.02 -0.16 -0.55 8.34 7.85 3k2sB1 PHE 71 HA -0.03 0.18 0.91 -0.75 4.62 4.92 3k2sB1 PHE 71 HB2 -0.10 0.02 -0.02 -0.04 3.15 3.01 3k2sB1 PHE 71 HB3 -0.14 0.12 -0.41 -0.04 3.06 2.59 3k2sB1 PHE 71 HD2 -0.29 -0.08 -0.27 -0.04 7.28 6.59 3k2sB1 PHE 71 HE2 -0.72 -0.04 -0.07 -0.04 7.38 6.50 3k2sB1 PHE 71 HZ -1.39 0.01 -0.02 -0.04 7.32 5.88 3k2sB1 TRP 72 H -0.44 0.13 -0.01 -0.55 7.97 7.10 3k2sB1 TRP 72 HA -0.34 0.13 0.34 -0.75 4.62 4.00 3k2sB1 TRP 72 HB2 -0.19 0.04 0.13 -0.04 3.23 3.16 3k2sB1 TRP 72 HB3 -0.27 0.03 0.12 -0.04 3.23 3.07 3k2sB1 TRP 72 HD1 -0.13 0.03 -0.01 -0.04 7.22 7.07 3k2sB1 TRP 72 HE1 -0.02 0.03 -0.01 -0.04 10.20 10.16 3k2sB1 TRP 72 HE3 -0.47 -0.00 -0.06 -0.04 7.59 7.01 3k2sB1 TRP 72 HZ2 0.04 0.02 -0.00 -0.04 7.44 7.45 3k2sB1 TRP 72 HZ3 -0.06 0.02 -0.03 -0.04 7.13 7.02 3k2sB1 TRP 72 HH2 0.05 0.02 -0.01 -0.04 7.19 7.21 3k2sB1 ASP 73 H 0.07 0.24 -0.85 -0.55 8.40 7.31 3k2sB1 ASP 73 HA 0.05 0.10 0.65 -0.75 4.63 4.67 3k2sB1 ASP 73 HB2 0.06 0.02 -0.07 -0.04 2.71 2.67 3k2sB1 ASP 73 HB3 0.06 0.05 -0.03 -0.04 2.70 2.74 3k2sB1 ASN 74 H 0.05 0.33 0.12 -0.55 8.53 8.49 3k2sB1 ASN 74 HA 0.03 0.07 0.17 -0.75 4.76 4.27 3k2sB1 ASN 74 HB2 0.03 0.01 0.20 -0.04 2.88 3.09 3k2sB1 ASN 74 HB3 0.04 0.02 0.15 -0.04 2.79 2.96 3k2sB1 ASN 74 HD21 0.06 0.01 -0.05 -0.04 7.03 7.02 3k2sB1 ASN 74 HD22 0.04 -0.03 -0.06 -0.04 7.74 7.65 3k2sB1 LEU 75 H 0.03 0.21 -0.48 -0.55 8.37 7.58 3k2sB1 LEU 75 HA 0.02 0.16 0.81 -0.75 4.35 4.58 3k2sB1 LEU 75 HB2 0.02 -0.01 -0.01 -0.04 1.64 1.60 3k2sB1 LEU 75 HB3 0.04 0.10 -0.21 -0.04 1.64 1.52 3k2sB1 LEU 75 HG 0.06 0.03 -0.14 -0.04 1.64 1.55 3k2sB1 LEU 75 HD13 0.06 -0.04 -0.14 -0.04 0.93 0.77 3k2sB1 LEU 75 HD23 0.03 -0.03 -0.29 -0.04 0.89 0.56 3k2sB1 GLU 76 H 0.01 0.29 0.11 -0.55 8.60 8.46 3k2sB1 GLU 76 HA -0.03 0.09 0.32 -0.75 4.29 3.92 3k2sB1 GLU 76 HB2 -0.00 0.01 0.19 -0.04 2.09 2.24 3k2sB1 GLU 76 HB3 -0.02 -0.00 0.06 -0.04 1.99 1.99 3k2sB1 GLU 76 HG2 -0.04 0.00 0.10 -0.04 2.34 2.37 3k2sB1 GLU 76 HG3 -0.01 0.03 0.14 -0.04 2.34 2.46 3k2sB1 LYS 77 H -0.00 0.17 -0.16 -0.55 8.42 7.88 3k2sB1 LYS 77 HA -0.01 0.02 0.33 -0.75 4.32 3.90 3k2sB1 LYS 77 HB2 0.00 0.08 -0.04 -0.04 1.87 1.87 3k2sB1 LYS 77 HB3 0.00 0.04 0.06 -0.04 1.79 1.85 3k2sB1 LYS 77 HG2 0.01 -0.05 -0.02 -0.04 1.46 1.36 3k2sB1 LYS 77 HG3 0.01 0.08 -0.02 -0.04 1.46 1.49 3k2sB1 LYS 77 HD2 0.00 0.06 0.01 -0.04 1.69 1.72 3k2sB1 LYS 77 HD3 -0.00 -0.07 0.01 -0.04 1.68 1.58 3k2sB1 LYS 77 HE2 0.01 0.01 0.08 -0.04 2.99 3.05 3k2sB1 LYS 77 HE3 0.01 0.06 0.02 -0.04 2.99 3.03 3k2sB1 GLU 78 H -0.00 0.39 -0.36 -0.55 8.60 8.08 3k2sB1 GLU 78 HA -0.00 0.06 0.44 -0.75 4.29 4.03 3k2sB1 GLU 78 HB2 -0.01 0.10 0.09 -0.04 2.09 2.23 3k2sB1 GLU 78 HB3 -0.00 -0.02 0.07 -0.04 1.99 2.00 3k2sB1 GLU 78 HG2 0.01 -0.04 0.06 -0.04 2.34 2.33 3k2sB1 GLU 78 HG3 0.01 0.03 0.07 -0.04 2.34 2.41 3k2sB1 THR 79 H -0.02 0.52 0.02 -0.55 8.28 8.26 3k2sB1 THR 79 HA -0.02 -0.07 0.78 -0.75 4.39 4.34 3k2sB1 THR 79 HB -0.03 0.14 0.13 -0.04 4.32 4.51 3k2sB1 THR 79 HG23 -0.03 -0.00 0.01 -0.04 1.22 1.15 3k2sB1 GLU 80 H -0.02 0.38 0.05 -0.55 8.60 8.47 3k2sB1 GLU 80 HA -0.01 0.06 0.57 -0.75 4.29 4.15 3k2sB1 GLU 80 HB2 -0.01 0.03 0.08 -0.04 2.09 2.15 3k2sB1 GLU 80 HB3 -0.01 0.03 0.04 -0.04 1.99 2.00 3k2sB1 GLU 80 HG2 -0.02 0.02 -0.04 -0.04 2.34 2.26 3k2sB1 GLU 80 HG3 -0.01 0.01 -0.37 -0.04 2.34 1.92 3k2sB1 GLY 81 H -0.01 0.53 -0.12 -0.55 8.43 8.29 3k2sB1 GLY 81 HA2 -0.01 0.02 0.41 -0.51 4.01 3.92 3k2sB1 GLY 81 HA3 -0.01 0.23 0.15 -0.51 4.01 3.87 3k2sB1 LEU 82 H -0.01 0.33 0.15 -0.55 8.37 8.29 3k2sB1 LEU 82 HA -0.01 -0.07 0.38 -0.75 4.35 3.89 3k2sB1 LEU 82 HB2 -0.02 0.04 0.20 -0.04 1.64 1.82 3k2sB1 LEU 82 HB3 -0.01 -0.00 0.07 -0.04 1.64 1.66 3k2sB1 LEU 82 HG -0.01 0.15 0.21 -0.04 1.64 1.94 3k2sB1 LEU 82 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.89 3k2sB1 LEU 82 HD23 -0.01 -0.01 0.06 -0.04 0.89 0.89 3k2sB1 ARG 83 H -0.01 0.53 -0.21 -0.55 8.46 8.22 3k2sB1 ARG 83 HA -0.01 0.05 0.51 -0.75 4.34 4.13 3k2sB1 ARG 83 HB2 -0.01 -0.01 0.04 -0.04 1.90 1.87 3k2sB1 ARG 83 HB3 -0.02 -0.02 0.07 -0.04 1.80 1.79 3k2sB1 ARG 83 HG2 -0.01 0.12 0.13 -0.04 1.67 1.86 3k2sB1 ARG 83 HG3 -0.01 0.05 -0.08 -0.04 1.67 1.59 3k2sB1 ARG 83 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.12 3k2sB1 ARG 83 HD3 -0.02 -0.04 -0.00 -0.04 3.22 3.12 3k2sB1 GLN 84 H -0.01 0.43 -0.08 -0.55 8.47 8.27 3k2sB1 GLN 84 HA -0.01 0.04 0.56 -0.75 4.36 4.20 3k2sB1 GLN 84 HB2 -0.01 0.00 0.14 -0.04 2.15 2.25 3k2sB1 GLN 84 HB3 -0.01 0.18 0.27 -0.04 2.02 2.42 3k2sB1 GLN 84 HG2 -0.00 -0.05 -0.23 -0.04 2.40 2.07 3k2sB1 GLN 84 HG3 -0.00 -0.03 0.01 -0.04 2.39 2.33 3k2sB1 GLN 84 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.87 3k2sB1 GLN 84 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 3k2sB1 GLU 85 H -0.01 0.62 -0.09 -0.55 8.60 8.57 3k2sB1 GLU 85 HA -0.00 -0.01 0.38 -0.75 4.29 3.90 3k2sB1 GLU 85 HB2 -0.01 0.06 0.13 -0.04 2.09 2.23 3k2sB1 GLU 85 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.96 3k2sB1 GLU 85 HG2 -0.01 -0.03 -0.47 -0.04 2.34 1.80 3k2sB1 GLU 85 HG3 -0.00 -0.00 -0.06 -0.04 2.34 2.23 3k2sB1 MET 86 H -0.01 0.76 0.04 -0.55 8.47 8.71 3k2sB1 MET 86 HA -0.00 -0.03 0.31 -0.75 4.52 4.04 3k2sB1 MET 86 HB2 -0.01 0.03 0.18 -0.04 2.15 2.31 3k2sB1 MET 86 HB3 -0.01 0.05 0.17 -0.04 2.03 2.20 3k2sB1 MET 86 HG2 -0.00 0.01 0.12 -0.04 2.63 2.71 3k2sB1 MET 86 HG3 -0.00 -0.05 0.05 -0.04 2.56 2.52 3k2sB1 MET 86 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 3k2sB1 SER 87 H -0.00 0.20 -0.89 -0.55 8.46 7.23 3k2sB1 SER 87 HA -0.00 0.01 0.40 -0.75 4.49 4.14 3k2sB1 SER 87 HB2 -0.00 -0.09 0.18 -0.04 3.95 3.99 3k2sB1 SER 87 HB3 -0.01 0.07 0.05 -0.04 3.93 4.00 3k2sB1 LYS 88 H -0.00 0.47 0.35 -0.55 8.42 8.68 3k2sB1 LYS 88 HA -0.00 0.11 0.88 -0.75 4.32 4.55 3k2sB1 LYS 88 HB2 -0.00 -0.03 0.13 -0.04 1.87 1.93 3k2sB1 LYS 88 HB3 -0.00 0.22 0.06 -0.04 1.79 2.03 3k2sB1 LYS 88 HG2 -0.00 -0.10 0.03 -0.04 1.46 1.35 3k2sB1 LYS 88 HG3 -0.00 -0.02 -0.02 -0.04 1.46 1.37 3k2sB1 LYS 88 HD2 -0.00 -0.04 -0.19 -0.04 1.69 1.41 3k2sB1 LYS 88 HD3 -0.00 0.18 0.01 -0.04 1.68 1.83 3k2sB1 LYS 88 HE2 -0.00 -0.09 -0.28 -0.04 2.99 2.58 3k2sB1 LYS 88 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.86 3k2sB1 ASP 89 H -0.00 0.39 0.26 -0.55 8.40 8.50 3k2sB1 ASP 89 HA -0.00 0.02 0.39 -0.75 4.63 4.28 3k2sB1 ASP 89 HB2 -0.00 0.04 0.08 -0.04 2.71 2.79 3k2sB1 ASP 89 HB3 -0.00 -0.04 0.11 -0.04 2.70 2.73 3k2sB1 LEU 90 H 0.00 0.16 -0.81 -0.55 8.37 7.17 3k2sB1 LEU 90 HA 0.00 -0.00 0.36 -0.75 4.35 3.96 3k2sB1 LEU 90 HB2 0.00 0.20 0.04 -0.04 1.64 1.84 3k2sB1 LEU 90 HB3 0.00 -0.00 -0.02 -0.04 1.64 1.58 3k2sB1 LEU 90 HG 0.00 0.04 0.01 -0.04 1.64 1.65 3k2sB1 LEU 90 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 3k2sB1 LEU 90 HD23 0.00 0.01 -0.01 -0.04 0.89 0.86 3k2sB1 GLU 91 H 0.00 0.22 -0.19 -0.55 8.60 8.09 3k2sB1 GLU 91 HA 0.00 0.07 -0.04 -0.75 4.29 3.57 3k2sB1 GLU 91 HB2 0.00 0.05 0.09 -0.04 2.09 2.19 3k2sB1 GLU 91 HB3 0.00 0.02 0.03 -0.04 1.99 2.00 3k2sB1 GLU 91 HG2 0.00 0.02 0.00 -0.04 2.34 2.33 3k2sB1 GLU 91 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 3k2sB1 GLU 92 H 0.00 0.19 -0.03 -0.55 8.60 8.22 3k2sB1 GLU 92 HA 0.01 0.08 0.59 -0.75 4.29 4.21 3k2sB1 GLU 92 HB2 0.00 0.01 0.11 -0.04 2.09 2.18 3k2sB1 GLU 92 HB3 0.00 0.05 0.15 -0.04 1.99 2.15 3k2sB1 GLU 92 HG2 0.00 0.02 0.02 -0.04 2.34 2.34 3k2sB1 GLU 92 HG3 0.01 -0.00 -0.09 -0.04 2.34 2.22 3k2sB1 VAL 93 H 0.01 0.47 -0.12 -0.55 8.24 8.05 3k2sB1 VAL 93 HA 0.02 0.04 -0.07 -0.75 4.13 3.37 3k2sB1 VAL 93 HB 0.01 0.08 0.17 -0.04 2.12 2.35 3k2sB1 VAL 93 HG13 0.02 -0.00 -0.06 -0.04 0.97 0.88 3k2sB1 VAL 93 HG23 0.01 -0.00 -0.02 -0.04 0.95 0.90 3k2sB1 LYS 94 H 0.01 0.31 0.12 -0.55 8.42 8.31 3k2sB1 LYS 94 HA 0.01 0.07 0.51 -0.75 4.32 4.16 3k2sB1 LYS 94 HB2 0.00 0.02 0.16 -0.04 1.87 2.02 3k2sB1 LYS 94 HB3 0.01 0.00 0.11 -0.04 1.79 1.86 3k2sB1 LYS 94 HG2 0.00 -0.00 -0.00 -0.04 1.46 1.42 3k2sB1 LYS 94 HG3 0.01 0.11 0.06 -0.04 1.46 1.60 3k2sB1 LYS 94 HD2 0.01 0.02 -0.32 -0.04 1.69 1.35 3k2sB1 LYS 94 HD3 0.00 -0.00 -0.17 -0.04 1.68 1.47 3k2sB1 LYS 94 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.88 3k2sB1 LYS 94 HE3 0.00 -0.04 -0.11 -0.04 2.99 2.80 3k2sB1 ALA 95 H 0.02 0.08 -0.50 -0.55 8.40 7.45 3k2sB1 ALA 95 HA 0.01 0.12 0.71 -0.75 4.34 4.43 3k2sB1 ALA 95 HB3 0.01 0.04 0.03 -0.04 1.41 1.45 3k2sB1 LYS 96 H 0.03 0.43 0.21 -0.55 8.42 8.53 3k2sB1 LYS 96 HA 0.04 0.02 0.46 -0.75 4.32 4.09 3k2sB1 LYS 96 HB2 0.02 0.01 0.10 -0.04 1.87 1.97 3k2sB1 LYS 96 HB3 0.04 0.02 0.15 -0.04 1.79 1.95 3k2sB1 LYS 96 HG2 0.03 -0.05 -0.06 -0.04 1.46 1.33 3k2sB1 LYS 96 HG3 0.09 0.01 -0.26 -0.04 1.46 1.26 3k2sB1 LYS 96 HD2 0.03 -0.02 -0.12 -0.04 1.69 1.54 3k2sB1 LYS 96 HD3 0.02 0.01 0.03 -0.04 1.68 1.69 3k2sB1 LYS 96 HE2 -0.05 -0.01 -0.04 -0.04 2.99 2.85 3k2sB1 LYS 96 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.85 3k2sB1 VAL 97 H 0.06 0.33 -0.06 -0.55 8.24 8.03 3k2sB1 VAL 97 HA 0.31 0.03 0.35 -0.75 4.13 4.07 3k2sB1 VAL 97 HB 0.11 0.02 0.08 -0.04 2.12 2.30 3k2sB1 VAL 97 HG13 0.02 0.03 0.04 -0.04 0.97 1.02 3k2sB1 VAL 97 HG23 -0.05 -0.01 -0.11 -0.04 0.95 0.74 3k2sB1 GLN 98 H 0.01 0.14 -0.17 -0.55 8.47 7.90 3k2sB1 GLN 98 HA -0.06 -0.03 0.25 -0.75 4.36 3.77 3k2sB1 GLN 98 HB2 0.00 0.12 0.06 -0.04 2.15 2.29 3k2sB1 GLN 98 HB3 -0.01 0.01 -0.01 -0.04 2.02 1.97 3k2sB1 GLN 98 HG2 -0.02 0.02 0.03 -0.04 2.40 2.39 3k2sB1 GLN 98 HG3 -0.03 -0.04 0.04 -0.04 2.39 2.32 3k2sB1 GLN 98 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.92 3k2sB1 GLN 98 HE22 -0.03 -0.01 0.00 -0.04 7.69 7.61 3k2sB1 PRO 99 HA 0.01 0.07 0.60 -0.51 4.44 4.61 3k2sB1 PRO 99 HB2 0.04 0.00 0.01 -0.04 2.28 2.30 3k2sB1 PRO 99 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 3k2sB1 PRO 99 HG2 0.07 0.08 0.06 -0.04 2.03 2.20 3k2sB1 PRO 99 HG3 0.03 0.03 0.05 -0.04 2.03 2.10 3k2sB1 PRO 99 HD2 0.05 0.20 -0.49 -0.04 3.68 3.40 3k2sB1 PRO 99 HD3 0.02 0.12 0.04 -0.04 3.65 3.79 3k2sB1 TYR 100 H 0.14 0.47 0.01 -0.55 8.29 8.36 3k2sB1 TYR 100 HA -0.00 0.02 0.40 -0.75 4.56 4.23 3k2sB1 TYR 100 HB2 -0.04 -0.04 0.12 -0.04 3.06 3.05 3k2sB1 TYR 100 HB3 -0.02 0.11 0.16 -0.04 2.98 3.19 3k2sB1 TYR 100 HD2 -0.09 0.03 -0.00 -0.04 7.15 7.04 3k2sB1 TYR 100 HE2 -0.47 -0.03 -0.05 -0.04 6.85 6.25 3k2sB1 LEU 101 H -0.25 0.37 -0.30 -0.55 8.37 7.65 3k2sB1 LEU 101 HA -0.12 -0.02 0.36 -0.75 4.35 3.82 3k2sB1 LEU 101 HB2 -0.10 0.18 0.04 -0.04 1.64 1.72 3k2sB1 LEU 101 HB3 -0.11 -0.05 0.03 -0.04 1.64 1.47 3k2sB1 LEU 101 HG -0.28 0.19 -0.13 -0.04 1.64 1.38 3k2sB1 LEU 101 HD13 -0.10 0.00 -0.04 -0.04 0.93 0.75 3k2sB1 LEU 101 HD23 -0.30 -0.03 -0.06 -0.04 0.89 0.47 3k2sB1 ASP 102 H -0.00 0.40 -0.34 -0.55 8.40 7.91 3k2sB1 ASP 102 HA 0.01 0.03 0.45 -0.75 4.63 4.36 3k2sB1 ASP 102 HB2 0.01 0.08 0.15 -0.04 2.71 2.91 3k2sB1 ASP 102 HB3 0.03 0.06 0.12 -0.04 2.70 2.87 3k2sB1 ASP 103 H 0.09 0.35 -0.06 -0.55 8.40 8.24 3k2sB1 ASP 103 HA 0.08 0.06 0.68 -0.75 4.63 4.70 3k2sB1 ASP 103 HB2 0.07 -0.01 0.07 -0.04 2.71 2.79 3k2sB1 ASP 103 HB3 0.11 0.11 0.10 -0.04 2.70 2.98 3k2sB1 PHE 104 H 0.21 0.31 -0.22 -0.55 8.34 8.09 3k2sB1 PHE 104 HA 0.09 0.03 0.37 -0.75 4.62 4.36 3k2sB1 PHE 104 HB2 -0.01 0.08 0.05 -0.04 3.15 3.23 3k2sB1 PHE 104 HB3 -0.09 0.12 0.09 -0.04 3.06 3.13 3k2sB1 PHE 104 HD2 -0.07 -0.04 0.03 -0.04 7.28 7.17 3k2sB1 PHE 104 HE2 0.09 -0.01 -0.02 -0.04 7.38 7.40 3k2sB1 PHE 104 HZ 0.09 0.00 -0.02 -0.04 7.32 7.35 3k2sB1 GLN 105 H 0.10 0.34 -0.27 -0.55 8.47 8.09 3k2sB1 GLN 105 HA 0.03 0.01 0.54 -0.75 4.36 4.18 3k2sB1 GLN 105 HB2 -0.01 0.03 0.12 -0.04 2.15 2.24 3k2sB1 GLN 105 HB3 0.05 0.25 0.12 -0.04 2.02 2.40 3k2sB1 GLN 105 HG2 0.03 0.05 0.03 -0.04 2.40 2.46 3k2sB1 GLN 105 HG3 0.06 -0.02 -0.19 -0.04 2.39 2.19 3k2sB1 GLN 105 HE21 0.05 -0.00 -0.01 -0.04 6.97 6.96 3k2sB1 GLN 105 HE22 0.05 0.01 -0.05 -0.04 7.69 7.66 3k2sB1 LYS 106 H 0.10 0.28 -0.16 -0.55 8.42 8.08 3k2sB1 LYS 106 HA 0.10 -0.01 0.44 -0.75 4.32 4.10 3k2sB1 LYS 106 HB2 0.07 0.00 0.14 -0.04 1.87 2.04 3k2sB1 LYS 106 HB3 0.08 0.08 0.22 -0.04 1.79 2.13 3k2sB1 LYS 106 HG2 0.06 -0.03 0.04 -0.04 1.46 1.49 3k2sB1 LYS 106 HG3 0.05 0.00 0.05 -0.04 1.46 1.52 3k2sB1 LYS 106 HD2 0.04 -0.00 0.04 -0.04 1.69 1.73 3k2sB1 LYS 106 HD3 0.05 0.02 0.12 -0.04 1.68 1.83 3k2sB1 LYS 106 HE2 0.06 -0.03 -0.05 -0.04 2.99 2.93 3k2sB1 LYS 106 HE3 0.04 0.00 -0.01 -0.04 2.99 2.98 3k2sB1 LYS 107 H 0.20 0.29 -0.62 -0.55 8.42 7.74 3k2sB1 LYS 107 HA 0.13 -0.00 0.39 -0.75 4.32 4.08 3k2sB1 LYS 107 HB2 0.21 0.19 -0.20 -0.04 1.87 2.03 3k2sB1 LYS 107 HB3 0.26 -0.02 0.04 -0.04 1.79 2.03 3k2sB1 LYS 107 HG2 0.10 -0.07 0.08 -0.04 1.46 1.53 3k2sB1 LYS 107 HG3 0.09 0.03 0.25 -0.04 1.46 1.79 3k2sB1 LYS 107 HD2 0.05 -0.05 0.02 -0.04 1.69 1.67 3k2sB1 LYS 107 HD3 0.08 0.14 -0.03 -0.04 1.68 1.82 3k2sB1 LYS 107 HE2 0.04 -0.04 -0.04 -0.04 2.99 2.91 3k2sB1 LYS 107 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 3k2sB1 TRP 108 H 0.37 0.57 0.23 -0.55 7.97 8.60 3k2sB1 TRP 108 HA 0.03 0.05 0.70 -0.75 4.62 4.65 3k2sB1 TRP 108 HB2 -0.03 0.19 0.31 -0.04 3.23 3.66 3k2sB1 TRP 108 HB3 -0.01 0.03 0.17 -0.04 3.23 3.37 3k2sB1 TRP 108 HD1 -0.02 0.01 0.07 -0.04 7.22 7.23 3k2sB1 TRP 108 HE1 -0.07 0.01 0.02 -0.04 10.20 10.12 3k2sB1 TRP 108 HE3 -0.03 0.00 -0.01 -0.04 7.59 7.51 3k2sB1 TRP 108 HZ2 -0.06 0.01 0.01 -0.04 7.44 7.36 3k2sB1 TRP 108 HZ3 -0.03 0.01 -0.01 -0.04 7.13 7.06 3k2sB1 TRP 108 HH2 -0.04 0.01 0.00 -0.04 7.19 7.12 3k2sB1 GLN 109 H 0.22 0.38 0.06 -0.55 8.47 8.59 3k2sB1 GLN 109 HA 0.05 0.01 0.52 -0.75 4.36 4.18 3k2sB1 GLN 109 HB2 0.12 0.10 0.13 -0.04 2.15 2.46 3k2sB1 GLN 109 HB3 0.07 0.04 0.05 -0.04 2.02 2.14 3k2sB1 GLN 109 HG2 0.08 0.03 0.01 -0.04 2.40 2.49 3k2sB1 GLN 109 HG3 0.07 -0.02 0.05 -0.04 2.39 2.46 3k2sB1 GLN 109 HE21 0.16 0.00 -0.00 -0.04 6.97 7.09 3k2sB1 GLN 109 HE22 0.10 0.01 -0.01 -0.04 7.69 7.74 3k2sB1 GLU 110 H 0.10 0.15 -0.55 -0.55 8.60 7.75 3k2sB1 GLU 110 HA 0.04 0.13 0.70 -0.75 4.29 4.41 3k2sB1 GLU 110 HB2 0.06 0.04 0.03 -0.04 2.09 2.18 3k2sB1 GLU 110 HB3 0.08 0.12 0.20 -0.04 1.99 2.35 3k2sB1 GLU 110 HG2 0.04 -0.03 -0.04 -0.04 2.34 2.27 3k2sB1 GLU 110 HG3 0.04 0.01 0.01 -0.04 2.34 2.37 3k2sB1 GLU 111 H 0.05 0.65 0.14 -0.55 8.60 8.89 3k2sB1 GLU 111 HA 0.01 0.05 0.26 -0.75 4.29 3.85 3k2sB1 GLU 111 HB2 -0.05 0.02 0.25 -0.04 2.09 2.27 3k2sB1 GLU 111 HB3 -0.09 -0.02 0.04 -0.04 1.99 1.88 3k2sB1 GLU 111 HG2 0.04 -0.03 0.04 -0.04 2.34 2.36 3k2sB1 GLU 111 HG3 0.10 0.16 0.12 -0.04 2.34 2.68 3k2sB1 MET 112 H -0.17 0.66 0.10 -0.55 8.47 8.51 3k2sB1 MET 112 HA -0.18 0.13 0.70 -0.75 4.52 4.41 3k2sB1 MET 112 HB2 -0.49 0.14 0.14 -0.04 2.15 1.90 3k2sB1 MET 112 HB3 -0.42 -0.03 0.04 -0.04 2.03 1.58 3k2sB1 MET 112 HG2 -0.59 0.00 -0.04 -0.04 2.63 1.96 3k2sB1 MET 112 HG3 -1.15 0.02 0.08 -0.04 2.56 1.47 3k2sB1 MET 112 HE3 -0.45 0.00 0.01 -0.04 2.10 1.61 3k2sB1 GLU 113 H -0.05 0.16 -0.11 -0.55 8.60 8.05 3k2sB1 GLU 113 HA -0.02 0.06 0.46 -0.75 4.29 4.03 3k2sB1 GLU 113 HB2 0.01 0.18 0.08 -0.04 2.09 2.31 3k2sB1 GLU 113 HB3 0.00 0.01 0.02 -0.04 1.99 1.98 3k2sB1 GLU 113 HG2 0.00 -0.10 0.08 -0.04 2.34 2.28 3k2sB1 GLU 113 HG3 0.02 0.09 0.10 -0.04 2.34 2.51 3k2sB1 LEU 114 H 0.01 0.35 -0.17 -0.55 8.37 8.01 3k2sB1 LEU 114 HA 0.00 0.04 0.37 -0.75 4.35 4.01 3k2sB1 LEU 114 HB2 0.03 0.17 0.01 -0.04 1.64 1.82 3k2sB1 LEU 114 HB3 0.01 -0.03 0.07 -0.04 1.64 1.65 3k2sB1 LEU 114 HG 0.02 0.03 0.09 -0.04 1.64 1.74 3k2sB1 LEU 114 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 3k2sB1 LEU 114 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 3k2sB1 TYR 115 H 0.10 0.12 -0.66 -0.55 8.29 7.30 3k2sB1 TYR 115 HA -0.04 0.09 0.59 -0.75 4.56 4.45 3k2sB1 TYR 115 HB2 -0.09 0.36 0.26 -0.04 3.06 3.55 3k2sB1 TYR 115 HB3 -0.10 0.01 0.20 -0.04 2.98 3.06 3k2sB1 TYR 115 HD2 -0.05 0.02 -0.02 -0.04 7.15 7.06 3k2sB1 TYR 115 HE2 -0.03 -0.00 -0.00 -0.04 6.85 6.77 3k2sB1 ARG 116 H 0.07 0.48 0.07 -0.55 8.46 8.52 3k2sB1 ARG 116 HA -0.03 -0.04 0.40 -0.75 4.34 3.91 3k2sB1 ARG 116 HB2 -0.00 -0.03 0.08 -0.04 1.90 1.91 3k2sB1 ARG 116 HB3 0.02 0.02 0.13 -0.04 1.80 1.93 3k2sB1 ARG 116 HG2 -0.01 0.15 0.17 -0.04 1.67 1.94 3k2sB1 ARG 116 HG3 -0.01 0.07 -0.04 -0.04 1.67 1.65 3k2sB1 ARG 116 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.10 3k2sB1 ARG 116 HD3 -0.02 -0.02 0.00 -0.04 3.22 3.15 3k2sB1 GLN 117 H -0.02 0.37 -0.29 -0.55 8.47 7.99 3k2sB1 GLN 117 HA -0.02 0.01 0.43 -0.75 4.36 4.02 3k2sB1 GLN 117 HB2 -0.01 0.14 0.10 -0.04 2.15 2.34 3k2sB1 GLN 117 HB3 -0.02 0.09 0.01 -0.04 2.02 2.06 3k2sB1 GLN 117 HG2 -0.02 0.00 -0.08 -0.04 2.40 2.27 3k2sB1 GLN 117 HG3 -0.01 -0.04 0.03 -0.04 2.39 2.33 3k2sB1 GLN 117 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 3k2sB1 GLN 117 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 3k2sB1 LYS 118 H -0.10 0.33 -0.33 -0.55 8.42 7.76 3k2sB1 LYS 118 HA -0.07 0.11 0.81 -0.75 4.32 4.41 3k2sB1 LYS 118 HB2 -0.22 0.15 0.22 -0.04 1.87 1.97 3k2sB1 LYS 118 HB3 -0.14 -0.07 -0.02 -0.04 1.79 1.52 3k2sB1 LYS 118 HG2 -0.06 -0.03 -0.00 -0.04 1.46 1.32 3k2sB1 LYS 118 HG3 -0.07 0.08 -0.01 -0.04 1.46 1.42 3k2sB1 LYS 118 HD2 -0.11 0.03 0.05 -0.04 1.69 1.62 3k2sB1 LYS 118 HD3 -0.08 -0.05 0.01 -0.04 1.68 1.52 3k2sB1 LYS 118 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 3k2sB1 LYS 118 HE3 -0.03 0.04 0.01 -0.04 2.99 2.96 3k2sB1 VAL 119 H -0.22 0.78 0.23 -0.55 8.24 8.48 3k2sB1 VAL 119 HA -0.15 -0.02 0.25 -0.75 4.13 3.46 3k2sB1 VAL 119 HB -0.16 -0.02 -0.04 -0.04 2.12 1.86 3k2sB1 VAL 119 HG13 -0.01 -0.01 -0.02 -0.04 0.97 0.89 3k2sB1 VAL 119 HG23 -0.79 0.03 0.04 -0.04 0.95 0.18 3k2sB1 GLU 120 H -0.05 0.49 -0.21 -0.55 8.60 8.28 3k2sB1 GLU 120 HA -0.03 0.04 0.69 -0.75 4.29 4.24 3k2sB1 GLU 120 HB2 -0.03 0.27 0.14 -0.04 2.09 2.43 3k2sB1 GLU 120 HB3 -0.02 -0.04 0.05 -0.04 1.99 1.94 3k2sB1 GLU 120 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.28 3k2sB1 GLU 120 HG3 -0.01 0.01 0.03 -0.04 2.34 2.32 3k2sB1 PRO 121 HA -0.02 -0.09 0.54 -0.51 4.44 4.35 3k2sB1 PRO 121 HB2 -0.03 0.01 0.11 -0.04 2.28 2.33 3k2sB1 PRO 121 HB3 -0.02 -0.02 0.14 -0.04 2.02 2.07 3k2sB1 PRO 121 HG2 -0.04 0.12 0.17 -0.04 2.03 2.24 3k2sB1 PRO 121 HG3 -0.03 0.04 0.13 -0.04 2.03 2.13 3k2sB1 PRO 121 HD2 -0.05 0.11 -0.18 -0.04 3.68 3.53 3k2sB1 PRO 121 HD3 -0.03 0.05 0.11 -0.04 3.65 3.74 3k2sB1 LEU 122 H -0.06 0.62 -0.28 -0.55 8.37 8.10 3k2sB1 LEU 122 HA -0.04 0.02 0.49 -0.75 4.35 4.06 3k2sB1 LEU 122 HB2 -0.10 0.10 -0.23 -0.04 1.64 1.38 3k2sB1 LEU 122 HB3 -0.07 0.13 -0.08 -0.04 1.64 1.58 3k2sB1 LEU 122 HG -0.05 -0.03 0.02 -0.04 1.64 1.53 3k2sB1 LEU 122 HD13 -0.08 -0.01 -0.03 -0.04 0.93 0.77 3k2sB1 LEU 122 HD23 -0.09 -0.01 -0.05 -0.04 0.89 0.70 3k2sB1 ARG 123 H -0.03 0.39 -0.27 -0.55 8.46 7.99 3k2sB1 ARG 123 HA -0.02 0.02 0.73 -0.75 4.34 4.32 3k2sB1 ARG 123 HB2 -0.02 0.22 0.07 -0.04 1.90 2.13 3k2sB1 ARG 123 HB3 -0.01 -0.09 0.10 -0.04 1.80 1.76 3k2sB1 ARG 123 HG2 -0.03 -0.01 -0.41 -0.04 1.67 1.18 3k2sB1 ARG 123 HG3 -0.01 0.00 -0.05 -0.04 1.67 1.57 3k2sB1 ARG 123 HD2 -0.01 -0.09 0.01 -0.04 3.22 3.09 3k2sB1 ARG 123 HD3 -0.02 0.19 0.07 -0.04 3.22 3.42 3k2sB1 ALA 124 H -0.02 0.21 0.06 -0.55 8.40 8.10 3k2sB1 ALA 124 HA -0.01 0.07 0.41 -0.75 4.34 4.06 3k2sB1 ALA 124 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 3k2sB1 GLU 125 H -0.01 0.14 -0.29 -0.55 8.60 7.88 3k2sB1 GLU 125 HA -0.00 0.16 0.70 -0.75 4.29 4.39 3k2sB1 GLU 125 HB2 -0.01 0.02 -0.02 -0.04 2.09 2.04 3k2sB1 GLU 125 HB3 -0.01 0.05 0.07 -0.04 1.99 2.06 3k2sB1 GLU 125 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 3k2sB1 GLU 125 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 3k2sB1 LEU 126 H -0.01 0.17 -0.07 -0.55 8.37 7.91 3k2sB1 LEU 126 HA -0.00 -0.01 0.30 -0.75 4.35 3.88 3k2sB1 LEU 126 HB2 -0.01 0.09 0.10 -0.04 1.64 1.78 3k2sB1 LEU 126 HB3 -0.00 0.03 0.06 -0.04 1.64 1.69 3k2sB1 LEU 126 HG -0.01 -0.08 -0.04 -0.04 1.64 1.47 3k2sB1 LEU 126 HD13 -0.01 0.04 0.02 -0.04 0.93 0.94 3k2sB1 LEU 126 HD23 -0.00 0.00 -0.07 -0.04 0.89 0.78 3k2sB1 GLN 127 H -0.01 0.55 -0.09 -0.55 8.47 8.38 3k2sB1 GLN 127 HA -0.00 0.10 0.71 -0.75 4.36 4.42 3k2sB1 GLN 127 HB2 -0.00 -0.02 0.08 -0.04 2.15 2.16 3k2sB1 GLN 127 HB3 -0.01 0.12 0.12 -0.04 2.02 2.21 3k2sB1 GLN 127 HG2 -0.01 0.05 0.03 -0.04 2.40 2.42 3k2sB1 GLN 127 HG3 -0.00 0.00 -0.23 -0.04 2.39 2.12 3k2sB1 GLN 127 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.88 3k2sB1 GLN 127 HE22 -0.00 -0.00 -0.08 -0.04 7.69 7.57 3k2sB1 GLU 128 H -0.00 0.21 -0.26 -0.55 8.60 8.00 3k2sB1 GLU 128 HA 0.00 0.11 0.58 -0.75 4.29 4.23 3k2sB1 GLU 128 HB2 0.00 0.19 0.19 -0.04 2.09 2.43 3k2sB1 GLU 128 HB3 0.00 -0.03 0.09 -0.04 1.99 2.01 3k2sB1 GLU 128 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.32 3k2sB1 GLU 128 HG3 -0.00 0.05 0.09 -0.04 2.34 2.43 3k2sB1 GLY 129 H 0.00 0.42 0.13 -0.55 8.43 8.44 3k2sB1 GLY 129 HA2 0.01 0.06 0.32 -0.51 4.01 3.89 3k2sB1 GLY 129 HA3 0.01 0.10 0.29 -0.51 4.01 3.90 3k2sB1 ALA 130 H -0.00 0.26 -0.57 -0.55 8.40 7.53 3k2sB1 ALA 130 HA -0.00 0.02 0.62 -0.75 4.34 4.23 3k2sB1 ALA 130 HB3 -0.01 0.10 0.06 -0.04 1.41 1.52 3k2sB1 ARG 131 H 0.00 0.43 -0.23 -0.55 8.46 8.11 3k2sB1 ARG 131 HA -0.05 -0.01 0.46 -0.75 4.34 3.99 3k2sB1 ARG 131 HB2 0.02 0.25 0.15 -0.04 1.90 2.27 3k2sB1 ARG 131 HB3 0.02 -0.02 0.13 -0.04 1.80 1.89 3k2sB1 ARG 131 HG2 -0.03 -0.04 0.03 -0.04 1.67 1.59 3k2sB1 ARG 131 HG3 -0.02 -0.04 -0.03 -0.04 1.67 1.55 3k2sB1 ARG 131 HD2 0.01 0.10 0.09 -0.04 3.22 3.38 3k2sB1 ARG 131 HD3 0.00 -0.04 0.04 -0.04 3.22 3.18 3k2sB1 GLN 132 H 0.03 0.34 -0.42 -0.55 8.47 7.87 3k2sB1 GLN 132 HA 0.15 0.13 0.72 -0.75 4.36 4.60 3k2sB1 GLN 132 HB2 0.04 -0.01 0.12 -0.04 2.15 2.25 3k2sB1 GLN 132 HB3 0.03 0.14 0.19 -0.04 2.02 2.34 3k2sB1 GLN 132 HG2 0.05 -0.04 -0.18 -0.04 2.40 2.19 3k2sB1 GLN 132 HG3 0.03 -0.00 0.02 -0.04 2.39 2.40 3k2sB1 GLN 132 HE21 0.01 0.00 -0.03 -0.04 6.97 6.92 3k2sB1 GLN 132 HE22 0.02 -0.02 -0.10 -0.04 7.69 7.55 3k2sB1 LYS 133 H 0.02 0.28 0.02 -0.55 8.42 8.17 3k2sB1 LYS 133 HA 0.02 0.02 0.36 -0.75 4.32 3.97 3k2sB1 LYS 133 HB2 -0.00 0.07 0.26 -0.04 1.87 2.16 3k2sB1 LYS 133 HB3 -0.01 0.00 0.04 -0.04 1.79 1.79 3k2sB1 LYS 133 HG2 0.01 -0.02 0.07 -0.04 1.46 1.47 3k2sB1 LYS 133 HG3 0.00 0.02 0.06 -0.04 1.46 1.50 3k2sB1 LYS 133 HD2 0.00 0.01 0.02 -0.04 1.69 1.69 3k2sB1 LYS 133 HD3 0.01 -0.04 0.07 -0.04 1.68 1.67 3k2sB1 LYS 133 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 3k2sB1 LYS 133 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 3k2sB1 LEU 134 H -0.05 0.47 -0.11 -0.55 8.37 8.14 3k2sB1 LEU 134 HA -0.06 0.03 0.59 -0.75 4.35 4.15 3k2sB1 LEU 134 HB2 -0.17 0.06 0.05 -0.04 1.64 1.54 3k2sB1 LEU 134 HB3 -0.15 -0.05 0.09 -0.04 1.64 1.49 3k2sB1 LEU 134 HG -0.05 0.22 -0.05 -0.04 1.64 1.73 3k2sB1 LEU 134 HD13 -0.05 -0.00 -0.06 -0.04 0.93 0.77 3k2sB1 LEU 134 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 3k2sB1 HIS 135 H -0.04 0.58 -0.29 -0.55 8.41 8.11 3k2sB1 HIS 135 HA -0.00 -0.00 0.78 -0.75 4.63 4.65 3k2sB1 HIS 135 HB2 -0.00 0.20 0.11 -0.04 3.26 3.53 3k2sB1 HIS 135 HB3 -0.00 -0.03 0.12 -0.04 3.20 3.24 3k2sB1 HIS 135 HD2 -0.00 0.14 0.19 -0.04 6.97 7.25 3k2sB1 HIS 135 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.69 3k2sB1 GLU 136 H 0.03 0.30 -0.30 -0.55 8.60 8.09 3k2sB1 GLU 136 HA 0.03 0.12 0.64 -0.75 4.29 4.33 3k2sB1 GLU 136 HB2 0.02 0.15 0.14 -0.04 2.09 2.35 3k2sB1 GLU 136 HB3 0.02 -0.02 0.14 -0.04 1.99 2.08 3k2sB1 GLU 136 HG2 0.03 0.01 -0.02 -0.04 2.34 2.31 3k2sB1 GLU 136 HG3 0.05 0.00 -0.15 -0.04 2.34 2.20 3k2sB1 LEU 137 H -0.01 0.01 -0.49 -0.55 8.37 7.33 3k2sB1 LEU 137 HA -0.00 0.16 0.74 -0.75 4.35 4.49 3k2sB1 LEU 137 HB2 -0.03 -0.01 0.09 -0.04 1.64 1.65 3k2sB1 LEU 137 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.52 3k2sB1 LEU 137 HG -0.00 0.08 -0.42 -0.04 1.64 1.25 3k2sB1 LEU 137 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 3k2sB1 LEU 137 HD23 -0.00 0.03 0.01 -0.04 0.89 0.88 3k2sB1 GLN 138 H -0.05 0.71 0.27 -0.55 8.47 8.86 3k2sB1 GLN 138 HA -0.02 0.05 0.49 -0.75 4.36 4.13 3k2sB1 GLN 138 HB2 -0.07 0.01 0.22 -0.04 2.15 2.27 3k2sB1 GLN 138 HB3 -0.08 0.08 0.22 -0.04 2.02 2.20 3k2sB1 GLN 138 HG2 -0.03 -0.03 0.10 -0.04 2.40 2.40 3k2sB1 GLN 138 HG3 -0.05 0.01 0.05 -0.04 2.39 2.36 3k2sB1 GLN 138 HE21 0.01 0.00 -0.08 -0.04 6.97 6.86 3k2sB1 GLN 138 HE22 -0.02 -0.00 -0.10 -0.04 7.69 7.52 3k2sB1 GLU 139 H 0.00 0.20 -0.03 -0.55 8.60 8.22 3k2sB1 GLU 139 HA 0.02 0.09 0.54 -0.75 4.29 4.18 3k2sB1 GLU 139 HB2 0.05 0.15 0.05 -0.04 2.09 2.30 3k2sB1 GLU 139 HB3 0.04 0.03 0.09 -0.04 1.99 2.10 3k2sB1 GLU 139 HG2 0.07 0.03 0.07 -0.04 2.34 2.47 3k2sB1 GLU 139 HG3 0.05 -0.01 0.06 -0.04 2.34 2.40 3k2sB1 LYS 140 H 0.00 0.25 -0.83 -0.55 8.42 7.29 3k2sB1 LYS 140 HA 0.00 0.12 0.72 -0.75 4.32 4.41 3k2sB1 LYS 140 HB2 0.00 0.11 -0.06 -0.04 1.87 1.88 3k2sB1 LYS 140 HB3 0.00 -0.02 0.05 -0.04 1.79 1.78 3k2sB1 LYS 140 HG2 0.01 0.08 -0.59 -0.04 1.46 0.93 3k2sB1 LYS 140 HG3 0.01 -0.12 -0.64 -0.04 1.46 0.67 3k2sB1 LYS 140 HD2 0.01 0.22 -0.08 -0.04 1.69 1.79 3k2sB1 LYS 140 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.55 3k2sB1 LYS 140 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.88 3k2sB1 LYS 140 HE3 0.02 0.06 -0.02 -0.04 2.99 3.02 3k2sB1 LEU 141 H -0.00 0.31 0.07 -0.55 8.37 8.20 3k2sB1 LEU 141 HA -0.00 0.03 0.57 -0.75 4.35 4.19 3k2sB1 LEU 141 HB2 -0.01 0.18 0.23 -0.04 1.64 2.00 3k2sB1 LEU 141 HB3 -0.01 -0.04 0.13 -0.04 1.64 1.68 3k2sB1 LEU 141 HG -0.01 0.05 0.00 -0.04 1.64 1.65 3k2sB1 LEU 141 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 3k2sB1 LEU 141 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 3k2sB1 SER 142 H -0.00 0.19 -0.44 -0.55 8.46 7.66 3k2sB1 SER 142 HA -0.00 -0.07 0.84 -0.75 4.49 4.51 3k2sB1 SER 142 HB2 -0.00 0.01 0.02 -0.04 3.95 3.94 3k2sB1 SER 142 HB3 -0.00 0.01 0.06 -0.04 3.93 3.96 3k2sB1 PRO 143 HA -0.01 0.06 0.52 -0.51 4.44 4.50 3k2sB1 PRO 143 HB2 -0.00 0.06 0.03 -0.04 2.28 2.32 3k2sB1 PRO 143 HB3 -0.00 0.01 0.08 -0.04 2.02 2.06 3k2sB1 PRO 143 HG2 0.00 0.14 0.11 -0.04 2.03 2.24 3k2sB1 PRO 143 HG3 0.00 0.05 0.08 -0.04 2.03 2.13 3k2sB1 PRO 143 HD2 0.00 -0.05 0.01 -0.04 3.68 3.60 3k2sB1 PRO 143 HD3 0.00 0.13 0.09 -0.04 3.65 3.83 3k2sB1 LEU 144 H -0.00 0.52 -0.10 -0.55 8.37 8.24 3k2sB1 LEU 144 HA -0.00 0.15 0.80 -0.75 4.35 4.54 3k2sB1 LEU 144 HB2 -0.00 -0.02 0.07 -0.04 1.64 1.65 3k2sB1 LEU 144 HB3 -0.00 -0.04 -0.00 -0.04 1.64 1.56 3k2sB1 LEU 144 HG -0.00 0.02 -0.04 -0.04 1.64 1.58 3k2sB1 LEU 144 HD13 -0.00 -0.02 -0.13 -0.04 0.93 0.74 3k2sB1 LEU 144 HD23 0.00 -0.00 0.02 -0.04 0.89 0.86 3k2sB1 GLY 145 H -0.01 0.13 -0.48 -0.55 8.43 7.53 3k2sB1 GLY 145 HA2 -0.01 0.14 0.83 -0.51 4.01 4.46 3k2sB1 GLY 145 HA3 -0.00 0.18 0.34 -0.51 4.01 4.02 3k2sB1 GLU 146 H -0.01 0.40 0.41 -0.55 8.60 8.86 3k2sB1 GLU 146 HA -0.01 0.01 0.42 -0.75 4.29 3.96 3k2sB1 GLU 146 HB2 -0.01 0.02 0.24 -0.04 2.09 2.30 3k2sB1 GLU 146 HB3 -0.01 0.05 0.25 -0.04 1.99 2.25 3k2sB1 GLU 146 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.33 3k2sB1 GLU 146 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.26 3k2sB1 GLU 147 H -0.01 0.17 -0.39 -0.55 8.60 7.82 3k2sB1 GLU 147 HA -0.02 -0.03 0.68 -0.75 4.29 4.16 3k2sB1 GLU 147 HB2 -0.02 0.00 0.11 -0.04 2.09 2.14 3k2sB1 GLU 147 HB3 -0.01 0.05 -0.11 -0.04 1.99 1.88 3k2sB1 GLU 147 HG2 -0.01 -0.00 -0.08 -0.04 2.34 2.20 3k2sB1 GLU 147 HG3 -0.01 0.07 -0.10 -0.04 2.34 2.26 3k2sB1 MET 148 H -0.02 0.23 -0.13 -0.55 8.47 8.00 3k2sB1 MET 148 HA -0.05 0.09 0.64 -0.75 4.52 4.45 3k2sB1 MET 148 HB2 -0.01 0.02 -0.18 -0.04 2.15 1.93 3k2sB1 MET 148 HB3 -0.01 0.05 0.14 -0.04 2.03 2.16 3k2sB1 MET 148 HG2 0.00 0.10 0.06 -0.04 2.63 2.75 3k2sB1 MET 148 HG3 -0.01 -0.07 0.03 -0.04 2.56 2.47 3k2sB1 MET 148 HE3 0.02 -0.01 0.02 -0.04 2.10 2.09 3k2sB1 ARG 149 H -0.02 0.76 0.17 -0.55 8.46 8.82 3k2sB1 ARG 149 HA -0.01 0.06 0.51 -0.75 4.34 4.13 3k2sB1 ARG 149 HB2 -0.01 0.01 0.04 -0.04 1.90 1.90 3k2sB1 ARG 149 HB3 -0.02 0.02 -0.00 -0.04 1.80 1.76 3k2sB1 ARG 149 HG2 -0.02 0.01 -0.26 -0.04 1.67 1.36 3k2sB1 ARG 149 HG3 -0.01 -0.02 -0.07 -0.04 1.67 1.53 3k2sB1 ARG 149 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 3k2sB1 ARG 149 HD3 -0.01 0.12 0.07 -0.04 3.22 3.36 3k2sB1 ASP 150 H -0.03 0.16 -0.31 -0.55 8.40 7.67 3k2sB1 ASP 150 HA -0.03 0.05 0.37 -0.75 4.63 4.26 3k2sB1 ASP 150 HB2 -0.03 0.11 0.17 -0.04 2.71 2.93 3k2sB1 ASP 150 HB3 -0.04 0.10 0.03 -0.04 2.70 2.75 3k2sB1 ARG 151 H -0.08 0.21 -0.64 -0.55 8.46 7.39 3k2sB1 ARG 151 HA -0.18 -0.06 0.53 -0.75 4.34 3.86 3k2sB1 ARG 151 HB2 -0.17 -0.01 0.10 -0.04 1.90 1.78 3k2sB1 ARG 151 HB3 -0.13 0.07 0.15 -0.04 1.80 1.84 3k2sB1 ARG 151 HG2 -0.30 0.13 -0.12 -0.04 1.67 1.35 3k2sB1 ARG 151 HG3 -0.93 -0.09 -0.06 -0.04 1.67 0.55 3k2sB1 ARG 151 HD2 -0.08 0.00 0.05 -0.04 3.22 3.16 3k2sB1 ARG 151 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.14 3k2sB1 ALA 152 H -0.08 0.51 -0.35 -0.55 8.40 7.93 3k2sB1 ALA 152 HA 0.07 0.03 0.47 -0.75 4.34 4.15 3k2sB1 ALA 152 HB3 0.01 0.01 0.12 -0.04 1.41 1.52 3k2sB1 ARG 153 H -0.04 0.21 -0.25 -0.55 8.46 7.83 3k2sB1 ARG 153 HA 0.01 0.21 0.34 -0.75 4.34 4.14 3k2sB1 ARG 153 HB2 -0.01 -0.05 0.04 -0.04 1.90 1.84 3k2sB1 ARG 153 HB3 -0.03 0.16 0.09 -0.04 1.80 1.98 3k2sB1 ARG 153 HG2 -0.01 0.04 -0.31 -0.04 1.67 1.35 3k2sB1 ARG 153 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.64 3k2sB1 ARG 153 HD2 -0.02 -0.04 0.00 -0.04 3.22 3.13 3k2sB1 ARG 153 HD3 -0.01 -0.03 0.04 -0.04 3.22 3.17 3k2sB1 ALA 154 H -0.08 0.42 0.01 -0.55 8.40 8.20 3k2sB1 ALA 154 HA -0.02 -0.05 0.25 -0.75 4.34 3.76 3k2sB1 ALA 154 HB3 -0.08 -0.01 0.06 -0.04 1.41 1.35 3k2sB1 HIS 155 H -0.09 0.59 -0.34 -0.55 8.41 8.03 3k2sB1 HIS 155 HA -0.00 -0.00 0.56 -0.75 4.63 4.43 3k2sB1 HIS 155 HB2 -0.00 0.16 0.06 -0.04 3.26 3.44 3k2sB1 HIS 155 HB3 -0.00 -0.08 -0.03 -0.04 3.20 3.05 3k2sB1 HIS 155 HD2 -0.00 -0.03 -0.01 -0.04 6.97 6.88 3k2sB1 HIS 155 HE1 -0.00 -0.05 -0.02 -0.04 7.75 7.63 3k2sB1 VAL 156 H 0.08 0.32 -0.32 -0.55 8.24 7.77 3k2sB1 VAL 156 HA 0.03 -0.00 0.67 -0.75 4.13 4.07 3k2sB1 VAL 156 HB 0.02 -0.05 0.07 -0.04 2.12 2.13 3k2sB1 VAL 156 HG13 0.02 0.02 -0.06 -0.04 0.97 0.91 3k2sB1 VAL 156 HG23 0.06 -0.00 -0.01 -0.04 0.95 0.95 3k2sB1 ASP 157 H 0.00 0.08 0.19 -0.55 8.40 8.13 3k2sB1 ASP 157 HA 0.01 0.13 0.21 -0.75 4.63 4.23 3k2sB1 ASP 157 HB2 0.00 0.03 0.06 -0.04 2.71 2.76 3k2sB1 ASP 157 HB3 -0.01 -0.02 0.05 -0.04 2.70 2.68 3k2sB1 ALA 158 H 0.00 0.26 -0.07 -0.55 8.40 8.05 3k2sB1 ALA 158 HA -0.01 0.02 0.44 -0.75 4.34 4.03 3k2sB1 ALA 158 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 3k2sB1 LEU 159 H -0.02 0.31 0.05 -0.55 8.37 8.17 3k2sB1 LEU 159 HA -0.03 -0.07 0.07 -0.75 4.35 3.57 3k2sB1 LEU 159 HB2 -0.03 -0.00 0.09 -0.04 1.64 1.66 3k2sB1 LEU 159 HB3 -0.04 -0.03 -0.10 -0.04 1.64 1.43 3k2sB1 LEU 159 HG -0.02 0.04 0.08 -0.04 1.64 1.70 3k2sB1 LEU 159 HD13 -0.02 0.01 0.10 -0.04 0.93 0.98 3k2sB1 LEU 159 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 3k2sB1 ARG 160 H -0.05 0.08 -0.08 -0.55 8.46 7.85 3k2sB1 ARG 160 HA -0.11 0.19 0.50 -0.75 4.34 4.16 3k2sB1 ARG 160 HB2 -0.13 0.00 0.10 -0.04 1.90 1.83 3k2sB1 ARG 160 HB3 -0.05 0.02 0.06 -0.04 1.80 1.80 3k2sB1 ARG 160 HG2 -0.04 -0.01 0.03 -0.04 1.67 1.62 3k2sB1 ARG 160 HG3 -0.08 -0.01 0.04 -0.04 1.67 1.58 3k2sB1 ARG 160 HD2 -0.01 0.01 0.02 -0.04 3.22 3.21 3k2sB1 ARG 160 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 3k2sB1 THR 161 H -0.11 0.79 0.01 -0.55 8.28 8.42 3k2sB1 THR 161 HA -0.20 0.03 0.68 -0.75 4.39 4.15 3k2sB1 THR 161 HB -0.06 0.09 0.13 -0.04 4.32 4.45 3k2sB1 THR 161 HG23 -0.03 -0.01 -0.16 -0.04 1.22 0.98 3k2sB1 HIS 162 H -0.14 0.12 0.07 -0.55 8.41 7.93 3k2sB1 HIS 162 HA 0.00 0.13 0.65 -0.75 4.63 4.67 3k2sB1 HIS 162 HB2 -0.01 0.03 -0.11 -0.04 3.26 3.14 3k2sB1 HIS 162 HB3 0.01 0.01 0.04 -0.04 3.20 3.21 3k2sB1 HIS 162 HD2 -0.02 -0.01 0.03 -0.04 6.97 6.93 3k2sB1 HIS 162 HE1 0.00 -0.01 -0.07 -0.04 7.75 7.63 3k2sB1 LEU 163 H 0.10 0.15 0.13 -0.55 8.37 8.20 3k2sB1 LEU 163 HA 0.04 0.12 0.45 -0.75 4.35 4.20 3k2sB1 LEU 163 HB2 0.05 -0.01 0.10 -0.04 1.64 1.74 3k2sB1 LEU 163 HB3 0.04 0.00 0.10 -0.04 1.64 1.74 3k2sB1 LEU 163 HG 0.03 0.03 0.00 -0.04 1.64 1.65 3k2sB1 LEU 163 HD13 0.04 -0.00 0.02 -0.04 0.93 0.94 3k2sB1 LEU 163 HD23 0.02 -0.00 0.02 -0.04 0.89 0.89 3k2sB1 ALA 164 H 0.09 0.19 -0.22 -0.55 8.40 7.91 3k2sB1 ALA 164 HA 0.04 0.14 0.40 -0.75 4.34 4.17 3k2sB1 ALA 164 HB3 0.12 0.03 -0.00 -0.04 1.41 1.51 3k2sB1 PRO 165 HA -0.07 0.07 0.41 -0.51 4.44 4.33 3k2sB1 PRO 165 HB2 -0.57 0.01 0.01 -0.04 2.28 1.69 3k2sB1 PRO 165 HB3 -0.20 0.03 0.08 -0.04 2.02 1.89 3k2sB1 PRO 165 HG2 -0.24 0.04 0.07 -0.04 2.03 1.87 3k2sB1 PRO 165 HG3 -0.11 0.06 0.06 -0.04 2.03 2.00 3k2sB1 PRO 165 HD2 -0.09 0.10 0.19 -0.04 3.68 3.84 3k2sB1 PRO 165 HD3 -0.03 0.18 0.09 -0.04 3.65 3.85 3k2sB1 TYR 166 H -0.25 0.08 -0.23 -0.55 8.29 7.34 3k2sB1 TYR 166 HA -0.05 0.03 0.40 -0.75 4.56 4.18 3k2sB1 TYR 166 HB2 -0.03 -0.00 0.12 -0.04 3.06 3.10 3k2sB1 TYR 166 HB3 -0.03 0.04 0.04 -0.04 2.98 2.98 3k2sB1 TYR 166 HD2 -0.02 0.02 0.01 -0.04 7.15 7.12 3k2sB1 TYR 166 HE2 -0.01 0.01 0.01 -0.04 6.85 6.82 3k2sB1 SER 167 H -0.06 0.16 0.09 -0.55 8.46 8.11 3k2sB1 SER 167 HA -0.11 0.06 0.66 -0.75 4.49 4.35 3k2sB1 SER 167 HB2 -0.71 -0.05 -0.01 -0.04 3.95 3.14 3k2sB1 SER 167 HB3 -0.32 0.15 -0.38 -0.04 3.93 3.34 3k2sB1 ASP 168 H -0.27 0.19 0.15 -0.55 8.40 7.93 3k2sB1 ASP 168 HA -0.03 0.07 0.49 -0.75 4.63 4.40 3k2sB1 ASP 168 HB2 -0.01 -0.01 0.10 -0.04 2.71 2.75 3k2sB1 ASP 168 HB3 0.02 0.04 -0.13 -0.04 2.70 2.58 3k2sB1 GLU 169 H -0.01 0.19 0.18 -0.55 8.60 8.41 3k2sB1 GLU 169 HA -0.00 0.09 0.76 -0.75 4.29 4.39 3k2sB1 GLU 169 HB2 -0.00 0.04 0.11 -0.04 2.09 2.19 3k2sB1 GLU 169 HB3 0.00 -0.01 0.23 -0.04 1.99 2.17 3k2sB1 GLU 169 HG2 0.00 0.03 -0.10 -0.04 2.34 2.23 3k2sB1 GLU 169 HG3 0.00 -0.00 0.02 -0.04 2.34 2.32 3k2sB1 LEU 170 H 0.00 0.29 0.09 -0.55 8.37 8.20 3k2sB1 LEU 170 HA 0.01 0.15 0.79 -0.75 4.35 4.54 3k2sB1 LEU 170 HB2 0.00 0.02 -0.02 -0.04 1.64 1.61 3k2sB1 LEU 170 HB3 0.01 -0.02 -0.09 -0.04 1.64 1.50 3k2sB1 LEU 170 HG 0.01 -0.01 -0.43 -0.04 1.64 1.17 3k2sB1 LEU 170 HD13 0.03 0.01 -0.06 -0.04 0.93 0.86 3k2sB1 LEU 170 HD23 0.02 0.01 -0.00 -0.04 0.89 0.87 3k2sB1 ARG 171 H 0.00 0.34 0.17 -0.55 8.46 8.43 3k2sB1 ARG 171 HA 0.00 -0.01 0.42 -0.75 4.34 4.00 3k2sB1 ARG 171 HB2 0.00 -0.04 0.15 -0.04 1.90 1.97 3k2sB1 ARG 171 HB3 0.00 0.05 -0.20 -0.04 1.80 1.61 3k2sB1 ARG 171 HG2 0.00 0.17 -0.25 -0.04 1.67 1.56 3k2sB1 ARG 171 HG3 0.00 -0.03 -0.06 -0.04 1.67 1.54 3k2sB1 ARG 171 HD2 0.00 -0.02 -0.11 -0.04 3.22 3.06 3k2sB1 ARG 171 HD3 0.00 -0.05 0.01 -0.04 3.22 3.14 3k2sB1 GLN 172 H 0.00 0.08 0.09 -0.55 8.47 8.10 3k2sB1 GLN 172 HA 0.00 0.03 0.38 -0.75 4.36 4.01 3k2sB1 GLN 172 HB2 -0.00 -0.04 0.12 -0.04 2.15 2.19 3k2sB1 GLN 172 HB3 -0.00 0.04 0.14 -0.04 2.02 2.16 3k2sB1 GLN 172 HG2 0.00 -0.06 -0.32 -0.04 2.40 1.98 3k2sB1 GLN 172 HG3 -0.00 0.02 -0.02 -0.04 2.39 2.35 3k2sB1 GLN 172 HE21 0.00 0.05 -0.06 -0.04 6.97 6.92 3k2sB1 GLN 172 HE22 0.00 -0.04 -0.15 -0.04 7.69 7.46 3k2sB1 ARG 173 H -0.00 0.07 0.16 -0.55 8.46 8.13 3k2sB1 ARG 173 HA 0.00 0.16 0.55 -0.75 4.34 4.29 3k2sB1 ARG 173 HB2 -0.00 -0.02 0.15 -0.04 1.90 1.98 3k2sB1 ARG 173 HB3 -0.00 -0.03 -0.14 -0.04 1.80 1.58 3k2sB1 ARG 173 HG2 0.00 0.03 0.06 -0.04 1.67 1.72 3k2sB1 ARG 173 HG3 0.00 -0.01 0.02 -0.04 1.67 1.63 3k2sB1 ARG 173 HD2 0.00 0.01 0.03 -0.04 3.22 3.22 3k2sB1 ARG 173 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 3k2sB1 LEU 174 H 0.00 0.12 0.01 -0.55 8.37 7.95 3k2sB1 LEU 174 HA -0.00 -0.06 0.33 -0.75 4.35 3.87 3k2sB1 LEU 174 HB2 -0.00 0.03 0.02 -0.04 1.64 1.64 3k2sB1 LEU 174 HB3 -0.00 0.05 0.01 -0.04 1.64 1.66 3k2sB1 LEU 174 HG -0.00 -0.06 -0.09 -0.04 1.64 1.45 3k2sB1 LEU 174 HD13 -0.00 -0.00 0.07 -0.04 0.93 0.95 3k2sB1 LEU 174 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.85 3k2sB1 ALA 175 H -0.00 0.25 -0.12 -0.55 8.40 7.98 3k2sB1 ALA 175 HA -0.00 -0.01 0.13 -0.75 4.34 3.71 3k2sB1 ALA 175 HB3 0.00 0.04 0.05 -0.04 1.41 1.46 3k2sB1 ALA 176 H -0.00 0.12 0.14 -0.55 8.40 8.11 3k2sB1 ALA 176 HA 0.00 0.06 0.40 -0.75 4.34 4.04 3k2sB1 ALA 176 HB3 0.00 0.09 0.11 -0.04 1.41 1.56 3k2sB1 ARG 177 H -0.00 0.34 0.14 -0.55 8.46 8.39 3k2sB1 ARG 177 HA -0.00 0.08 0.35 -0.75 4.34 4.01 3k2sB1 ARG 177 HB2 -0.00 0.05 0.14 -0.04 1.90 2.05 3k2sB1 ARG 177 HB3 -0.00 0.02 0.08 -0.04 1.80 1.86 3k2sB1 ARG 177 HG2 -0.00 -0.00 -0.12 -0.04 1.67 1.51 3k2sB1 ARG 177 HG3 -0.00 0.01 0.06 -0.04 1.67 1.69 3k2sB1 ARG 177 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 3k2sB1 ARG 177 HD3 -0.00 0.03 -0.00 -0.04 3.22 3.20 3k2sB1 LEU 178 H -0.00 0.11 -0.26 -0.55 8.37 7.66 3k2sB1 LEU 178 HA -0.00 0.14 0.46 -0.75 4.35 4.20 3k2sB1 LEU 178 HB2 -0.00 0.01 0.09 -0.04 1.64 1.70 3k2sB1 LEU 178 HB3 -0.00 0.05 0.04 -0.04 1.64 1.68 3k2sB1 LEU 178 HG -0.00 -0.07 0.00 -0.04 1.64 1.53 3k2sB1 LEU 178 HD13 -0.00 0.06 0.05 -0.04 0.93 1.00 3k2sB1 LEU 178 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 3k2sB1 GLU 179 H -0.00 0.05 -0.07 -0.55 8.60 8.03 3k2sB1 GLU 179 HA -0.00 0.11 0.48 -0.75 4.29 4.12 3k2sB1 GLU 179 HB2 -0.00 0.02 0.12 -0.04 2.09 2.18 3k2sB1 GLU 179 HB3 -0.00 0.06 0.03 -0.04 1.99 2.03 3k2sB1 GLU 179 HG2 -0.00 0.08 0.02 -0.04 2.34 2.40 3k2sB1 GLU 179 HG3 -0.00 0.03 0.01 -0.04 2.34 2.34 3k2sB1 ALA 180 H -0.00 0.45 -0.14 -0.55 8.40 8.16 3k2sB1 ALA 180 HA 0.00 0.03 0.41 -0.75 4.34 4.03 3k2sB1 ALA 180 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 3k2sB1 LEU 181 H -0.00 0.35 -0.19 -0.55 8.37 7.98 3k2sB1 LEU 181 HA 0.00 0.07 0.62 -0.75 4.35 4.28 3k2sB1 LEU 181 HB2 -0.00 0.06 0.11 -0.04 1.64 1.77 3k2sB1 LEU 181 HB3 -0.00 0.09 0.11 -0.04 1.64 1.80 3k2sB1 LEU 181 HG -0.00 -0.09 0.09 -0.04 1.64 1.60 3k2sB1 LEU 181 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 3k2sB1 LEU 181 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 3k2sB1 LYS 182 H -0.00 0.40 -0.12 -0.55 8.42 8.14 3k2sB1 LYS 182 HA -0.00 0.03 0.55 -0.75 4.32 4.14 3k2sB1 LYS 182 HB2 -0.00 0.12 0.16 -0.04 1.87 2.10 3k2sB1 LYS 182 HB3 -0.00 0.02 0.18 -0.04 1.79 1.94 3k2sB1 LYS 182 HG2 -0.00 -0.00 0.01 -0.04 1.46 1.43 3k2sB1 LYS 182 HG3 -0.01 -0.01 0.12 -0.04 1.46 1.52 3k2sB1 LYS 182 HD2 -0.01 0.00 0.00 -0.04 1.69 1.64 3k2sB1 LYS 182 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 3k2sB1 LYS 182 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 3k2sB1 LYS 182 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 3k2sB1 GLU 183 H 0.00 0.44 -0.17 -0.55 8.60 8.32 3k2sB1 GLU 183 HA 0.00 0.12 0.80 -0.75 4.29 4.46 3k2sB1 GLU 183 HB2 0.00 -0.01 0.06 -0.04 2.09 2.10 3k2sB1 GLU 183 HB3 0.00 0.01 0.07 -0.04 1.99 2.03 3k2sB1 GLU 183 HG2 0.00 0.13 0.22 -0.04 2.34 2.65 3k2sB1 GLU 183 HG3 0.00 -0.00 0.07 -0.04 2.34 2.37 3k2sB1 ASN 184 H 0.00 0.46 0.09 -0.55 8.53 8.54 3k2sB1 ASN 184 HA 0.01 0.07 0.57 -0.75 4.76 4.65 3k2sB1 ASN 184 HB2 0.01 0.18 0.19 -0.04 2.88 3.22 3k2sB1 ASN 184 HB3 0.01 0.00 0.16 -0.04 2.79 2.93 3k2sB1 ASN 184 HD21 0.01 0.00 0.01 -0.04 7.03 7.01 3k2sB1 ASN 184 HD22 0.01 0.01 0.04 -0.04 7.74 7.76 3k2sB1 GLY 185 H 0.00 0.26 -0.28 -0.55 8.43 7.86 3k2sB1 GLY 185 HA2 0.01 0.11 0.78 -0.51 4.01 4.40 3k2sB1 GLY 185 HA3 -0.00 0.16 0.37 -0.51 4.01 4.02 3k2sB1 GLY 186 H 0.00 0.28 -0.15 -0.55 8.43 8.01 3k2sB1 GLY 186 HA2 0.00 0.01 0.47 -0.51 4.01 3.98 3k2sB1 GLY 186 HA3 0.01 0.28 0.40 -0.51 4.01 4.19 3k2sB1 ALA 187 H 0.01 0.66 0.03 -0.55 8.40 8.56 3k2sB1 ALA 187 HA 0.03 0.04 0.49 -0.75 4.34 4.15 3k2sB1 ALA 187 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 3k2sB1 ARG 188 H 0.03 0.20 -0.53 -0.55 8.46 7.60 3k2sB1 ARG 188 HA 0.04 0.03 0.59 -0.75 4.34 4.25 3k2sB1 ARG 188 HB2 0.03 0.13 0.08 -0.04 1.90 2.10 3k2sB1 ARG 188 HB3 0.06 -0.03 0.06 -0.04 1.80 1.85 3k2sB1 ARG 188 HG2 0.03 0.15 0.11 -0.04 1.67 1.92 3k2sB1 ARG 188 HG3 0.03 -0.05 0.05 -0.04 1.67 1.65 3k2sB1 ARG 188 HD2 0.02 -0.08 -0.11 -0.04 3.22 3.01 3k2sB1 ARG 188 HD3 0.02 0.00 -0.00 -0.04 3.22 3.19 3k2sB1 LEU 189 H 0.03 0.80 0.06 -0.55 8.37 8.72 3k2sB1 LEU 189 HA 0.06 -0.01 0.56 -0.75 4.35 4.20 3k2sB1 LEU 189 HB2 -0.03 -0.03 0.07 -0.04 1.64 1.61 3k2sB1 LEU 189 HB3 0.01 0.19 0.23 -0.04 1.64 2.03 3k2sB1 LEU 189 HG -0.00 -0.06 -0.02 -0.04 1.64 1.51 3k2sB1 LEU 189 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.82 3k2sB1 LEU 189 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 3k2sB1 ALA 190 H 0.06 0.42 -0.15 -0.55 8.40 8.18 3k2sB1 ALA 190 HA 0.17 0.05 0.52 -0.75 4.34 4.33 3k2sB1 ALA 190 HB3 0.07 0.05 0.12 -0.04 1.41 1.61 3k2sB1 GLU 191 H 0.05 0.42 -0.15 -0.55 8.60 8.37 3k2sB1 GLU 191 HA -0.03 0.02 0.65 -0.75 4.29 4.17 3k2sB1 GLU 191 HB2 0.02 0.10 0.21 -0.04 2.09 2.38 3k2sB1 GLU 191 HB3 -0.02 -0.04 0.08 -0.04 1.99 1.96 3k2sB1 GLU 191 HG2 0.01 0.10 0.07 -0.04 2.34 2.47 3k2sB1 GLU 191 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.33 3k2sB1 TYR 192 H 0.17 0.56 -0.13 -0.55 8.29 8.33 3k2sB1 TYR 192 HA -0.05 -0.00 0.56 -0.75 4.56 4.32 3k2sB1 TYR 192 HB2 -0.00 0.18 0.20 -0.04 3.06 3.40 3k2sB1 TYR 192 HB3 0.02 0.09 0.16 -0.04 2.98 3.21 3k2sB1 TYR 192 HD2 0.00 0.02 -0.09 -0.04 7.15 7.04 3k2sB1 TYR 192 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.80 3k2sB1 HIS 193 H 0.25 0.58 -0.11 -0.55 8.41 8.58 3k2sB1 HIS 193 HA 0.07 -0.00 0.58 -0.75 4.63 4.53 3k2sB1 HIS 193 HB2 0.05 -0.03 0.13 -0.04 3.26 3.36 3k2sB1 HIS 193 HB3 0.04 0.15 0.24 -0.04 3.20 3.60 3k2sB1 HIS 193 HD2 0.01 0.00 0.08 -0.04 6.97 7.02 3k2sB1 HIS 193 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 3k2sB1 ALA 194 H -0.14 0.35 -0.13 -0.55 8.40 7.93 3k2sB1 ALA 194 HA -0.34 0.03 0.50 -0.75 4.34 3.77 3k2sB1 ALA 194 HB3 -0.16 0.03 0.14 -0.04 1.41 1.38 3k2sB1 LYS 195 H -0.17 0.84 0.05 -0.55 8.42 8.59 3k2sB1 LYS 195 HA -0.31 -0.02 0.55 -0.75 4.32 3.79 3k2sB1 LYS 195 HB2 -0.29 0.22 0.21 -0.04 1.87 1.97 3k2sB1 LYS 195 HB3 -0.59 -0.00 0.04 -0.04 1.79 1.19 3k2sB1 LYS 195 HG2 -0.28 -0.00 0.04 -0.04 1.46 1.17 3k2sB1 LYS 195 HG3 -0.63 -0.04 0.09 -0.04 1.46 0.84 3k2sB1 LYS 195 HD2 -0.15 -0.05 -0.06 -0.04 1.69 1.39 3k2sB1 LYS 195 HD3 -0.12 0.03 0.02 -0.04 1.68 1.57 3k2sB1 LYS 195 HE2 -0.04 0.00 0.01 -0.04 2.99 2.92 3k2sB1 LYS 195 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 3k2sB1 ALA 196 H -0.14 0.64 -0.17 -0.55 8.40 8.18 3k2sB1 ALA 196 HA -0.06 -0.01 0.60 -0.75 4.34 4.12 3k2sB1 ALA 196 HB3 0.06 0.02 0.15 -0.04 1.41 1.60 3k2sB1 THR 197 H -0.02 0.77 0.05 -0.55 8.28 8.53 3k2sB1 THR 197 HA 0.03 -0.02 0.35 -0.75 4.39 4.00 3k2sB1 THR 197 HB -0.11 0.08 0.23 -0.04 4.32 4.48 3k2sB1 THR 197 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 3k2sB1 GLU 198 H -0.06 0.67 -0.14 -0.55 8.60 8.52 3k2sB1 GLU 198 HA 0.02 0.02 0.65 -0.75 4.29 4.22 3k2sB1 GLU 198 HB2 -0.03 0.09 0.13 -0.04 2.09 2.24 3k2sB1 GLU 198 HB3 -0.00 0.00 0.21 -0.04 1.99 2.16 3k2sB1 GLU 198 HG2 0.03 -0.03 0.04 -0.04 2.34 2.34 3k2sB1 GLU 198 HG3 0.03 -0.02 0.01 -0.04 2.34 2.31 3k2sB1 HIS 199 H 0.05 0.77 0.10 -0.55 8.41 8.79 3k2sB1 HIS 199 HA -0.02 -0.04 0.27 -0.75 4.63 4.08 3k2sB1 HIS 199 HB2 -0.05 0.12 0.23 -0.04 3.26 3.52 3k2sB1 HIS 199 HB3 -0.03 -0.07 0.05 -0.04 3.20 3.11 3k2sB1 HIS 199 HD2 -0.08 -0.03 -0.00 -0.04 6.97 6.81 3k2sB1 HIS 199 HE1 -0.05 -0.03 0.03 -0.04 7.75 7.66 3k2sB1 LEU 200 H 0.07 0.72 -0.12 -0.55 8.37 8.49 3k2sB1 LEU 200 HA 0.04 0.05 0.60 -0.75 4.35 4.29 3k2sB1 LEU 200 HB2 0.04 0.10 -0.00 -0.04 1.64 1.74 3k2sB1 LEU 200 HB3 0.04 -0.06 0.07 -0.04 1.64 1.65 3k2sB1 LEU 200 HG 0.05 0.05 0.11 -0.04 1.64 1.81 3k2sB1 LEU 200 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.85 3k2sB1 LEU 200 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 3k2sB1 SER 201 H 0.04 0.38 -0.28 -0.55 8.46 8.06 3k2sB1 SER 201 HA 0.02 0.03 0.68 -0.75 4.49 4.47 3k2sB1 SER 201 HB2 0.02 -0.12 0.13 -0.04 3.95 3.94 3k2sB1 SER 201 HB3 0.02 0.20 0.24 -0.04 3.93 4.35 3k2sB1 THR 202 H 0.03 0.45 -0.09 -0.55 8.28 8.12 3k2sB1 THR 202 HA 0.00 -0.00 0.32 -0.75 4.39 3.96 3k2sB1 THR 202 HB 0.01 0.12 0.13 -0.04 4.32 4.54 3k2sB1 THR 202 HG23 -0.04 0.05 -0.05 -0.04 1.22 1.13 3k2sB1 LEU 203 H 0.01 0.22 -0.57 -0.55 8.37 7.48 3k2sB1 LEU 203 HA -0.00 0.07 0.36 -0.75 4.35 4.02 3k2sB1 LEU 203 HB2 0.01 0.15 0.00 -0.04 1.64 1.76 3k2sB1 LEU 203 HB3 0.00 -0.02 0.04 -0.04 1.64 1.62 3k2sB1 LEU 203 HG 0.01 0.13 0.09 -0.04 1.64 1.82 3k2sB1 LEU 203 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 3k2sB1 LEU 203 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.78 3k2sB1 SER 204 H 0.01 0.43 -0.17 -0.55 8.46 8.19 3k2sB1 SER 204 HA 0.01 0.10 0.58 -0.75 4.49 4.42 3k2sB1 SER 204 HB2 0.01 0.05 0.13 -0.04 3.95 4.11 3k2sB1 SER 204 HB3 0.01 0.10 0.11 -0.04 3.93 4.11 3k2sB1 GLU 205 H 0.00 0.27 -0.21 -0.55 8.60 8.12 3k2sB1 GLU 205 HA 0.00 0.01 0.42 -0.75 4.29 3.97 3k2sB1 GLU 205 HB2 0.00 0.00 0.10 -0.04 2.09 2.15 3k2sB1 GLU 205 HB3 -0.00 0.17 0.07 -0.04 1.99 2.18 3k2sB1 GLU 205 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 3k2sB1 GLU 205 HG3 -0.00 -0.00 0.02 -0.04 2.34 2.31 3k2sB1 LYS 206 H 0.00 0.20 -0.56 -0.55 8.42 7.50 3k2sB1 LYS 206 HA -0.00 0.12 0.65 -0.75 4.32 4.33 3k2sB1 LYS 206 HB2 -0.00 0.03 0.10 -0.04 1.87 1.95 3k2sB1 LYS 206 HB3 -0.00 -0.02 0.16 -0.04 1.79 1.89 3k2sB1 LYS 206 HG2 -0.00 -0.07 -0.29 -0.04 1.46 1.06 3k2sB1 LYS 206 HG3 -0.01 -0.04 -0.04 -0.04 1.46 1.34 3k2sB1 LYS 206 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.58 3k2sB1 LYS 206 HD3 -0.00 0.20 -0.00 -0.04 1.68 1.83 3k2sB1 LYS 206 HE2 -0.00 0.04 -0.13 -0.04 2.99 2.86 3k2sB1 LYS 206 HE3 -0.00 -0.04 -0.07 -0.04 2.99 2.83 3k2sB1 ALA 207 H 0.00 0.39 -0.31 -0.55 8.40 7.93 3k2sB1 ALA 207 HA 0.00 0.13 0.71 -0.75 4.34 4.42 3k2sB1 ALA 207 HB3 0.01 -0.01 0.24 -0.04 1.41 1.61 3k2sB1 LYS 208 H 0.00 0.02 0.11 -0.55 8.42 8.01 3k2sB1 LYS 208 HA 0.00 0.01 0.35 -0.75 4.32 3.92 3k2sB1 LYS 208 HB2 0.00 0.28 0.35 -0.04 1.87 2.45 3k2sB1 LYS 208 HB3 0.00 -0.13 0.17 -0.04 1.79 1.79 3k2sB1 LYS 208 HG2 0.00 -0.03 -0.03 -0.04 1.46 1.36 3k2sB1 LYS 208 HG3 0.00 -0.06 -0.03 -0.04 1.46 1.33 3k2sB1 LYS 208 HD2 0.00 -0.10 -0.45 -0.04 1.69 1.09 3k2sB1 LYS 208 HD3 0.00 0.21 -0.35 -0.04 1.68 1.50 3k2sB1 LYS 208 HE2 0.00 -0.05 -0.05 -0.04 2.99 2.86 3k2sB1 LYS 208 HE3 0.00 -0.06 -0.06 -0.04 2.99 2.83 3k2sB1 PRO 209 HA 0.00 0.08 0.30 -0.51 4.44 4.31 3k2sB1 PRO 209 HB2 0.00 -0.05 0.22 -0.04 2.28 2.41 3k2sB1 PRO 209 HB3 0.00 0.09 0.12 -0.04 2.02 2.18 3k2sB1 PRO 209 HG2 0.00 -0.08 -0.03 -0.04 2.03 1.88 3k2sB1 PRO 209 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 3k2sB1 PRO 209 HD2 0.00 0.09 0.28 -0.04 3.68 4.02 3k2sB1 PRO 209 HD3 0.00 0.16 0.10 -0.04 3.65 3.87 3k2sB1 ALA 210 H 0.00 -0.18 0.18 -0.55 8.40 7.86 3k2sB1 ALA 210 HA 0.00 0.13 0.34 -0.75 4.34 4.06 3k2sB1 ALA 210 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 3k2sB1 LEU 211 H 0.00 0.11 0.10 -0.55 8.37 8.03 3k2sB1 LEU 211 HA 0.00 0.07 0.34 -0.75 4.35 4.01 3k2sB1 LEU 211 HB2 0.00 0.03 0.14 -0.04 1.64 1.77 3k2sB1 LEU 211 HB3 0.00 0.03 -0.10 -0.04 1.64 1.53 3k2sB1 LEU 211 HG -0.00 0.02 0.23 -0.04 1.64 1.85 3k2sB1 LEU 211 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.83 3k2sB1 LEU 211 HD23 0.00 0.02 0.04 -0.04 0.89 0.91 3k2sB1 GLU 212 H -0.00 0.18 -0.20 -0.55 8.60 8.04 3k2sB1 GLU 212 HA -0.00 0.20 0.76 -0.75 4.29 4.49 3k2sB1 GLU 212 HB2 -0.00 -0.02 0.05 -0.04 2.09 2.08 3k2sB1 GLU 212 HB3 -0.00 0.05 -0.05 -0.04 1.99 1.94 3k2sB1 GLU 212 HG2 -0.00 0.04 0.03 -0.04 2.34 2.36 3k2sB1 GLU 212 HG3 -0.00 0.00 -0.05 -0.04 2.34 2.25 3k2sB1 ASP 213 H -0.00 -0.12 0.02 -0.55 8.40 7.75 3k2sB1 ASP 213 HA -0.00 0.13 0.28 -0.75 4.63 4.29 3k2sB1 ASP 213 HB2 0.00 -0.11 0.03 -0.04 2.71 2.59 3k2sB1 ASP 213 HB3 0.00 0.09 0.06 -0.04 2.70 2.81 3k2sB1 LEU 214 H -0.00 0.00 -0.40 -0.55 8.37 7.43 3k2sB1 LEU 214 HA -0.00 0.22 0.82 -0.75 4.35 4.64 3k2sB1 LEU 214 HB2 0.00 0.03 -0.00 -0.04 1.64 1.63 3k2sB1 LEU 214 HB3 0.00 0.05 0.03 -0.04 1.64 1.68 3k2sB1 LEU 214 HG -0.00 -0.02 0.02 -0.04 1.64 1.60 3k2sB1 LEU 214 HD13 0.00 0.02 -0.02 -0.04 0.93 0.89 3k2sB1 LEU 214 HD23 0.00 -0.04 -0.01 -0.04 0.89 0.80 3k2sB1 ARG 215 H -0.00 0.20 -0.07 -0.55 8.46 8.04 3k2sB1 ARG 215 HA -0.01 0.09 0.23 -0.75 4.34 3.90 3k2sB1 ARG 215 HB2 -0.01 0.06 0.14 -0.04 1.90 2.05 3k2sB1 ARG 215 HB3 -0.01 0.01 0.19 -0.04 1.80 1.95 3k2sB1 ARG 215 HG2 -0.00 0.00 0.06 -0.04 1.67 1.69 3k2sB1 ARG 215 HG3 -0.00 0.04 0.05 -0.04 1.67 1.71 3k2sB1 ARG 215 HD2 -0.01 -0.04 -0.21 -0.04 3.22 2.92 3k2sB1 ARG 215 HD3 -0.00 0.03 -0.03 -0.04 3.22 3.18 3k2sB1 GLN 216 H -0.01 0.18 -0.53 -0.55 8.47 7.57 3k2sB1 GLN 216 HA -0.01 0.15 0.80 -0.75 4.36 4.54 3k2sB1 GLN 216 HB2 -0.01 0.00 0.06 -0.04 2.15 2.16 3k2sB1 GLN 216 HB3 -0.01 0.05 -0.00 -0.04 2.02 2.02 3k2sB1 GLN 216 HG2 -0.01 -0.02 -0.21 -0.04 2.40 2.12 3k2sB1 GLN 216 HG3 -0.01 -0.01 -0.05 -0.04 2.39 2.29 3k2sB1 GLN 216 HE21 -0.00 0.04 0.01 -0.04 6.97 6.97 3k2sB1 GLN 216 HE22 -0.00 -0.03 -0.08 -0.04 7.69 7.54 3k2sB1 GLY 217 H -0.01 0.31 0.04 -0.55 8.43 8.23 3k2sB1 GLY 217 HA2 -0.01 0.12 0.21 -0.51 4.01 3.81 3k2sB1 GLY 217 HA3 -0.01 0.07 0.29 -0.51 4.01 3.85 3k2sB1 LEU 218 H -0.03 0.10 -0.32 -0.55 8.37 7.59 3k2sB1 LEU 218 HA -0.05 0.07 0.41 -0.75 4.35 4.02 3k2sB1 LEU 218 HB2 -0.04 0.05 0.01 -0.04 1.64 1.61 3k2sB1 LEU 218 HB3 -0.07 0.02 -0.04 -0.04 1.64 1.51 3k2sB1 LEU 218 HG -0.03 0.03 -0.02 -0.04 1.64 1.58 3k2sB1 LEU 218 HD13 -0.05 0.01 -0.03 -0.04 0.93 0.82 3k2sB1 LEU 218 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 3k2sB1 LEU 219 H -0.05 0.19 -0.05 -0.55 8.37 7.91 3k2sB1 LEU 219 HA -0.10 -0.04 0.29 -0.75 4.35 3.75 3k2sB1 LEU 219 HB2 -0.04 -0.00 0.06 -0.04 1.64 1.61 3k2sB1 LEU 219 HB3 -0.05 0.02 0.09 -0.04 1.64 1.66 3k2sB1 LEU 219 HG -0.03 0.04 -0.00 -0.04 1.64 1.61 3k2sB1 LEU 219 HD13 -0.02 -0.00 0.00 -0.04 0.93 0.87 3k2sB1 LEU 219 HD23 -0.03 -0.01 0.05 -0.04 0.89 0.86 3k2sB1 PRO 220 HA -0.03 0.05 0.57 -0.51 4.44 4.52 3k2sB1 PRO 220 HB2 -0.01 0.05 0.03 -0.04 2.28 2.30 3k2sB1 PRO 220 HB3 -0.02 0.02 0.09 -0.04 2.02 2.08 3k2sB1 PRO 220 HG2 -0.02 0.15 0.07 -0.04 2.03 2.19 3k2sB1 PRO 220 HG3 -0.02 0.04 0.03 -0.04 2.03 2.04 3k2sB1 PRO 220 HD2 -0.04 0.11 -0.67 -0.04 3.68 3.04 3k2sB1 PRO 220 HD3 -0.03 0.12 0.00 -0.04 3.65 3.71 3k2sB1 VAL 221 H -0.04 0.41 0.02 -0.55 8.24 8.07 3k2sB1 VAL 221 HA 0.00 0.04 0.61 -0.75 4.13 4.03 3k2sB1 VAL 221 HB -0.04 0.17 0.20 -0.04 2.12 2.41 3k2sB1 VAL 221 HG13 0.05 -0.01 0.01 -0.04 0.97 0.98 3k2sB1 VAL 221 HG23 0.00 -0.00 0.07 -0.04 0.95 0.97 3k2sB1 LEU 222 H -0.15 0.43 -0.10 -0.55 8.37 8.00 3k2sB1 LEU 222 HA -0.91 0.10 0.59 -0.75 4.35 3.37 3k2sB1 LEU 222 HB2 -0.24 0.01 -0.28 -0.04 1.64 1.10 3k2sB1 LEU 222 HB3 -0.33 0.00 -0.11 -0.04 1.64 1.17 3k2sB1 LEU 222 HG -1.10 0.01 -0.01 -0.04 1.64 0.51 3k2sB1 LEU 222 HD13 -0.27 -0.01 -0.13 -0.04 0.93 0.49 3k2sB1 LEU 222 HD23 -0.19 -0.02 -0.08 -0.04 0.89 0.56 3k2sB1 GLU 223 H -0.09 0.44 -0.11 -0.55 8.60 8.30 3k2sB1 GLU 223 HA -0.03 0.08 0.66 -0.75 4.29 4.25 3k2sB1 GLU 223 HB2 -0.04 0.04 0.12 -0.04 2.09 2.16 3k2sB1 GLU 223 HB3 -0.03 0.03 0.19 -0.04 1.99 2.14 3k2sB1 GLU 223 HG2 -0.02 -0.00 -0.09 -0.04 2.34 2.19 3k2sB1 GLU 223 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.28 3k2sB1 SER 224 H -0.01 0.39 0.01 -0.55 8.46 8.30 3k2sB1 SER 224 HA -0.02 0.03 0.49 -0.75 4.49 4.24 3k2sB1 SER 224 HB2 0.00 -0.01 0.06 -0.04 3.95 3.96 3k2sB1 SER 224 HB3 -0.00 0.03 0.18 -0.04 3.93 4.10 3k2sB1 PHE 225 H 0.15 0.31 -0.19 -0.55 8.34 8.05 3k2sB1 PHE 225 HA -0.13 0.00 0.46 -0.75 4.62 4.19 3k2sB1 PHE 225 HB2 -0.02 0.08 0.18 -0.04 3.15 3.35 3k2sB1 PHE 225 HB3 -0.02 -0.08 0.01 -0.04 3.06 2.93 3k2sB1 PHE 225 HD2 0.04 0.05 -0.17 -0.04 7.28 7.16 3k2sB1 PHE 225 HE2 0.09 -0.02 -0.04 -0.04 7.38 7.37 3k2sB1 PHE 225 HZ 0.07 -0.03 -0.02 -0.04 7.32 7.29 3k2sB1 LYS 226 H 0.11 0.22 -0.51 -0.55 8.42 7.69 3k2sB1 LYS 226 HA 0.15 0.03 0.31 -0.75 4.32 4.06 3k2sB1 LYS 226 HB2 0.14 0.15 0.18 -0.04 1.87 2.30 3k2sB1 LYS 226 HB3 0.04 0.10 0.18 -0.04 1.79 2.07 3k2sB1 LYS 226 HG2 0.08 -0.04 0.01 -0.04 1.46 1.47 3k2sB1 LYS 226 HG3 0.09 -0.01 -0.11 -0.04 1.46 1.38 3k2sB1 LYS 226 HD2 0.36 -0.00 0.10 -0.04 1.69 2.10 3k2sB1 LYS 226 HD3 0.24 0.00 0.03 -0.04 1.68 1.91 3k2sB1 LYS 226 HE2 0.10 -0.02 0.00 -0.04 2.99 3.04 3k2sB1 LYS 226 HE3 0.14 -0.01 0.01 -0.04 2.99 3.09 3k2sB1 VAL 227 H -0.11 0.38 -0.13 -0.55 8.24 7.83 3k2sB1 VAL 227 HA -0.08 0.11 0.68 -0.75 4.13 4.09 3k2sB1 VAL 227 HB -0.04 -0.06 0.11 -0.04 2.12 2.10 3k2sB1 VAL 227 HG13 -0.02 0.04 0.01 -0.04 0.97 0.96 3k2sB1 VAL 227 HG23 -0.05 0.03 0.02 -0.04 0.95 0.90 3k2sB1 SER 228 H -0.33 0.37 -0.17 -0.55 8.46 7.78 3k2sB1 SER 228 HA -0.15 -0.02 0.28 -0.75 4.49 3.85 3k2sB1 SER 228 HB2 -0.14 -0.08 0.10 -0.04 3.95 3.79 3k2sB1 SER 228 HB3 -0.20 0.12 0.13 -0.04 3.93 3.94 3k2sB1 PHE 229 H -0.74 0.26 -0.50 -0.55 8.34 6.81 3k2sB1 PHE 229 HA -0.00 0.05 0.48 -0.75 4.62 4.39 3k2sB1 PHE 229 HB2 0.03 0.07 -0.02 -0.04 3.15 3.19 3k2sB1 PHE 229 HB3 0.02 -0.04 0.12 -0.04 3.06 3.13 3k2sB1 PHE 229 HD2 -0.00 0.00 -0.04 -0.04 7.28 7.20 3k2sB1 PHE 229 HE2 -0.05 -0.04 -0.00 -0.04 7.38 7.25 3k2sB1 PHE 229 HZ -0.23 -0.06 -0.05 -0.04 7.32 6.94 3k2sB1 LEU 230 H -0.01 0.50 -0.19 -0.55 8.37 8.12 3k2sB1 LEU 230 HA 0.08 0.03 0.41 -0.75 4.35 4.11 3k2sB1 LEU 230 HB2 0.02 -0.06 0.09 -0.04 1.64 1.65 3k2sB1 LEU 230 HB3 0.00 0.20 0.17 -0.04 1.64 1.97 3k2sB1 LEU 230 HG -0.02 -0.02 -0.05 -0.04 1.64 1.51 3k2sB1 LEU 230 HD13 -0.04 -0.03 -0.10 -0.04 0.93 0.72 3k2sB1 LEU 230 HD23 -0.01 -0.01 -0.25 -0.04 0.89 0.58 3k2sB1 SER 231 H 0.03 0.19 -0.47 -0.55 8.46 7.66 3k2sB1 SER 231 HA -0.02 0.03 0.31 -0.75 4.49 4.05 3k2sB1 SER 231 HB2 -0.02 -0.03 0.02 -0.04 3.95 3.88 3k2sB1 SER 231 HB3 0.00 0.11 0.08 -0.04 3.93 4.08 3k2sB1 ALA 232 H -0.04 0.23 -0.17 -0.55 8.40 7.87 3k2sB1 ALA 232 HA -0.45 0.03 0.39 -0.75 4.34 3.56 3k2sB1 ALA 232 HB3 -0.17 0.06 -0.01 -0.04 1.41 1.25 3k2sB1 LEU 233 H -0.19 0.45 0.44 -0.55 8.37 8.53 3k2sB1 LEU 233 HA -0.11 0.15 0.38 -0.75 4.35 4.01 3k2sB1 LEU 233 HB2 -0.16 -0.16 0.16 -0.04 1.64 1.44 3k2sB1 LEU 233 HB3 -0.09 0.06 0.07 -0.04 1.64 1.64 3k2sB1 LEU 233 HG -0.10 0.07 -0.49 -0.04 1.64 1.08 3k2sB1 LEU 233 HD13 -0.07 -0.02 -0.16 -0.04 0.93 0.63 3k2sB1 LEU 233 HD23 -0.04 0.02 -0.02 -0.04 0.89 0.81 3k2sB1 GLU 234 H -0.07 0.15 0.05 -0.55 8.60 8.18 3k2sB1 GLU 234 HA -0.42 -0.04 -0.20 -0.75 4.29 2.88 3k2sB1 GLU 234 HB2 -0.03 0.03 0.18 -0.04 2.09 2.24 3k2sB1 GLU 234 HB3 0.04 0.05 0.10 -0.04 1.99 2.13 3k2sB1 GLU 234 HG2 0.05 0.03 0.01 -0.04 2.34 2.39 3k2sB1 GLU 234 HG3 -0.03 0.01 -0.02 -0.04 2.34 2.26 3k2sB1 GLU 235 H -0.50 0.64 0.40 -0.55 8.60 8.59 3k2sB1 GLU 235 HA 0.06 0.15 0.74 -0.75 4.29 4.49 3k2sB1 GLU 235 HB2 -0.03 0.12 -0.30 -0.04 2.09 1.85 3k2sB1 GLU 235 HB3 -0.07 -0.04 -0.02 -0.04 1.99 1.81 3k2sB1 GLU 235 HG2 0.02 0.05 0.03 -0.04 2.34 2.40 3k2sB1 GLU 235 HG3 -0.00 0.06 -0.05 -0.04 2.34 2.30 3k2sB1 TYR 236 H -0.26 0.41 0.34 -0.55 8.29 8.23 3k2sB1 TYR 236 HA 0.01 0.03 0.39 -0.75 4.56 4.23 3k2sB1 TYR 236 HB2 0.00 0.15 -0.08 -0.04 3.06 3.09 3k2sB1 TYR 236 HB3 0.00 0.01 0.18 -0.04 2.98 3.13 3k2sB1 TYR 236 HD2 0.01 0.07 -0.19 -0.04 7.15 7.01 3k2sB1 TYR 236 HE2 0.01 0.05 -0.10 -0.04 6.85 6.77 3k2sB1 THR 237 H 0.03 -0.18 -0.21 -0.55 8.28 7.36 3k2sB1 THR 237 HA 0.03 0.19 0.68 -0.75 4.39 4.53 3k2sB1 THR 237 HB 0.05 0.14 -0.21 -0.04 4.32 4.25 3k2sB1 THR 237 HG23 0.03 0.02 -0.11 -0.04 1.22 1.12 3k2sB1 LYS 238 H -0.00 -0.02 -0.01 -0.55 8.42 7.84 3k2sB1 LYS 238 HA -0.02 0.01 0.29 -0.75 4.32 3.85 3k2sB1 LYS 238 HB2 -0.00 0.17 -0.38 -0.04 1.87 1.61 3k2sB1 LYS 238 HB3 -0.01 0.02 -0.07 -0.04 1.79 1.70 3k2sB1 LYS 238 HG2 0.00 -0.07 -0.15 -0.04 1.46 1.19 3k2sB1 LYS 238 HG3 0.00 -0.18 -0.36 -0.04 1.46 0.88 3k2sB1 LYS 238 HD2 0.01 0.06 -0.40 -0.04 1.69 1.32 3k2sB1 LYS 238 HD3 0.00 0.11 -0.15 -0.04 1.68 1.60 3k2sB1 LYS 238 HE2 0.04 -0.13 -0.10 -0.04 2.99 2.76 3k2sB1 LYS 238 HE3 0.02 0.03 -0.15 -0.04 2.99 2.85 3k2sB1 LYS 239 H 0.00 0.60 -0.12 -0.55 8.42 8.35 3k2sB1 LYS 239 HA -0.00 0.04 0.28 -0.75 4.32 3.88 3k2sB1 LYS 239 HB2 -0.00 -0.06 -0.41 -0.04 1.87 1.36 3k2sB1 LYS 239 HB3 -0.00 0.06 0.06 -0.04 1.79 1.87 3k2sB1 LYS 239 HG2 -0.00 -0.00 0.02 -0.04 1.46 1.44 3k2sB1 LYS 239 HG3 0.00 -0.00 -0.01 -0.04 1.46 1.41 3k2sB1 LYS 239 HD2 -0.00 -0.00 -0.08 -0.04 1.69 1.57 3k2sB1 LYS 239 HD3 -0.00 0.00 -0.04 -0.04 1.68 1.60 3k2sB1 LYS 239 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 3k2sB1 LYS 239 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 3k2sB1 LEU 240 H -0.01 0.49 -0.16 -0.55 8.37 8.14 3k2sB1 LEU 240 HA -0.00 0.11 0.59 -0.75 4.35 4.29 3k2sB1 LEU 240 HB2 -0.01 0.06 0.07 -0.04 1.64 1.72 3k2sB1 LEU 240 HB3 -0.01 -0.02 -0.05 -0.04 1.64 1.52 3k2sB1 LEU 240 HG -0.00 -0.00 -0.02 -0.04 1.64 1.57 3k2sB1 LEU 240 HD13 -0.01 0.01 0.00 -0.04 0.93 0.89 3k2sB1 LEU 240 HD23 -0.00 0.01 0.03 -0.04 0.89 0.89 3k2sB1 ASN 241 H -0.00 0.24 -0.16 -0.55 8.53 8.06 3k2sB1 ASN 241 HA -0.00 0.17 0.50 -0.75 4.76 4.67 3k2sB1 ASN 241 HB2 -0.01 0.02 0.05 -0.04 2.88 2.90 3k2sB1 ASN 241 HB3 -0.01 -0.01 0.06 -0.04 2.79 2.80 3k2sB1 ASN 241 HD21 -0.03 0.01 0.04 -0.04 7.03 7.01 3k2sB1 ASN 241 HD22 -0.02 -0.03 0.03 -0.04 7.74 7.68 3k2sB1 THR 242 H -0.00 -0.02 -0.57 -0.55 8.28 7.14 3k2sB1 THR 242 HA -0.01 0.13 0.53 -0.75 4.39 4.29 3k2sB1 THR 242 HB -0.01 -0.01 0.00 -0.04 4.32 4.26 3k2sB1 THR 242 HG23 -0.01 0.00 0.07 -0.04 1.22 1.24 3k2sB1 GLN 243 H 0.00 0.42 -0.79 -0.55 8.47 7.55 3k2sB1 GLN 243 HA 0.00 0.08 0.18 -0.75 4.36 3.87 3k2sB1 GLN 243 HB2 -0.01 0.07 -0.38 -0.04 2.15 1.79 3k2sB1 GLN 243 HB3 -0.00 0.01 -0.04 -0.04 2.02 1.95 3k2sB1 GLN 243 HG2 -0.01 -0.04 0.00 -0.04 2.40 2.31 3k2sB1 GLN 243 HG3 -0.00 -0.04 0.03 -0.04 2.39 2.33 3k2sB1 GLN 243 HE21 -0.01 -0.09 0.07 -0.04 6.97 6.89 3k2sB1 GLN 243 HE22 -0.01 0.53 0.35 -0.04 7.69 8.51