============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 8 1.000 -19.702 -4.718 6.382 -99.200 -91.000 PHE 12 1.000 -23.314 -18.233 5.349 -99.200 -91.000 TYR 19 0.840 -27.830 -15.319 7.908 -99.200 -91.000 TYR 21 0.840 -24.993 -21.227 2.030 -99.200 -91.000 PHE 24 1.000 -23.133 -13.721 3.055 -99.200 -91.000 HIS 35 0.900 -16.856 -0.171 -7.435 -99.200 -91.000 HIS 39 0.900 -24.091 -4.262 -22.904 -99.200 -91.000 PHE 43 1.000 -33.553 -9.516 -14.681 -99.200 -91.000 TRP 57 1.040 -10.116 -6.274 -1.899 -99.200 -91.000 TRP6 57 1.020 -8.867 -8.301 -2.168 -99.200 -91.000 TYR 59 0.840 -10.258 -10.200 3.944 -99.200 -91.000 TYR 79 0.840 -12.034 -18.676 -8.555 -99.200 -91.000 PHE 83 1.000 -8.204 -20.401 1.879 -99.200 -91.000 TRP 90 1.040 -3.673 -12.185 3.778 -99.200 -91.000 TRP6 90 1.020 -1.684 -11.233 4.732 -99.200 -91.000 TRP 91 1.040 -3.277 -20.184 3.598 -99.200 -91.000 TRP6 91 1.020 -1.208 -21.396 3.711 -99.200 -91.000 PHE 93 1.000 -8.462 -21.324 -5.247 -99.200 -91.000 HIS 100 0.900 -0.438 -6.296 -7.614 -99.200 -91.000 TRP 108 1.040 3.840 -19.842 -4.500 -99.200 -91.000 TRP6 108 1.020 4.641 -22.105 -4.455 -99.200 -91.000 PHE 111 1.000 0.196 -29.204 -8.644 -99.200 -91.000 TYR 115 0.840 -14.199 -31.066 -15.109 -99.200 -91.000 PHE 171 1.000 -22.494 -20.199 -12.967 -99.200 -91.000 PHE 182 1.000 -26.458 -23.933 6.568 -99.200 -91.000 HIS 186 0.900 -29.183 -37.903 6.568 -99.200 -91.000 TRP 201 1.040 -19.909 -16.294 -14.477 -99.200 -91.000 TRP6 201 1.020 -18.337 -14.639 -13.768 -99.200 -91.000 PHE 209 1.000 -21.731 -8.079 -26.525 -99.200 -91.000 TRP 211 1.040 -29.456 -15.940 -26.002 -99.200 -91.000 TRP6 211 1.020 -28.807 -17.538 -24.331 -99.200 -91.000 HIS 214 0.900 -29.312 -9.585 -34.117 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6hA4 MET 1 HA -0.03 -0.04 0.13 -0.75 4.52 3.82 2k6hA4 MET 1 HB2 -0.01 -0.11 0.08 -0.04 2.15 2.07 2k6hA4 MET 1 HB3 -0.01 -0.01 0.05 -0.04 2.03 2.02 2k6hA4 MET 1 HG2 0.00 -0.02 -0.03 -0.04 2.63 2.54 2k6hA4 MET 1 HG3 -0.00 0.00 -0.00 -0.04 2.56 2.52 2k6hA4 MET 1 HE3 0.02 -0.01 -0.07 -0.04 2.10 2.00 2k6hA4 LYS 2 H -0.03 0.06 0.02 -0.55 8.42 7.91 2k6hA4 LYS 2 HA -0.07 0.12 0.18 -0.75 4.32 3.80 2k6hA4 LYS 2 HB2 -0.05 0.11 0.10 -0.04 1.87 1.99 2k6hA4 LYS 2 HB3 -0.04 -0.04 0.07 -0.04 1.79 1.74 2k6hA4 LYS 2 HG2 -0.02 -0.05 0.09 -0.04 1.46 1.44 2k6hA4 LYS 2 HG3 -0.04 -0.01 0.11 -0.04 1.46 1.49 2k6hA4 LYS 2 HD2 -0.03 0.03 0.06 -0.04 1.69 1.71 2k6hA4 LYS 2 HD3 -0.02 -0.01 0.04 -0.04 1.68 1.65 2k6hA4 LYS 2 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 2k6hA4 LYS 2 HE3 -0.00 -0.00 0.03 -0.04 2.99 2.97 2k6hA4 ARG 3 H -0.05 0.85 0.33 -0.55 8.46 9.04 2k6hA4 ARG 3 HA -0.09 -0.01 -0.03 -0.75 4.34 3.46 2k6hA4 ARG 3 HB2 -0.04 -0.06 0.04 -0.04 1.90 1.80 2k6hA4 ARG 3 HB3 -0.10 0.11 0.27 -0.04 1.80 2.04 2k6hA4 ARG 3 HG2 0.01 0.01 -0.23 -0.04 1.67 1.42 2k6hA4 ARG 3 HG3 0.04 -0.03 -0.11 -0.04 1.67 1.53 2k6hA4 ARG 3 HD2 -0.01 -0.09 -0.67 -0.04 3.22 2.41 2k6hA4 ARG 3 HD3 0.02 -0.03 -0.20 -0.04 3.22 2.98 2k6hA4 ILE 4 H 0.01 0.17 -0.09 -0.55 8.25 7.80 2k6hA4 ILE 4 HA 0.03 0.13 0.65 -0.75 4.18 4.24 2k6hA4 ILE 4 HB -0.05 0.10 -0.07 -0.04 1.89 1.82 2k6hA4 ILE 4 HG12 0.04 0.04 -0.01 -0.04 1.49 1.51 2k6hA4 ILE 4 HG13 -0.05 0.08 -0.05 -0.04 1.21 1.16 2k6hA4 ILE 4 HG23 -0.15 -0.02 -0.04 -0.04 0.93 0.68 2k6hA4 ILE 4 HD13 0.13 -0.00 -0.36 -0.04 0.88 0.61 2k6hA4 VAL 5 H 0.07 0.15 -0.02 -0.55 8.24 7.90 2k6hA4 VAL 5 HA 0.09 0.08 0.61 -0.75 4.13 4.16 2k6hA4 VAL 5 HB 0.08 -0.05 0.05 -0.04 2.12 2.16 2k6hA4 VAL 5 HG13 0.07 0.01 -0.00 -0.04 0.97 1.00 2k6hA4 VAL 5 HG23 0.09 0.04 -0.03 -0.04 0.95 1.01 2k6hA4 PRO 6 HA 0.17 0.01 0.49 -0.51 4.44 4.59 2k6hA4 PRO 6 HB2 0.02 0.08 -0.04 -0.04 2.28 2.31 2k6hA4 PRO 6 HB3 -0.07 0.12 0.16 -0.04 2.02 2.19 2k6hA4 PRO 6 HG2 -0.52 -0.01 -0.03 -0.04 2.03 1.43 2k6hA4 PRO 6 HG3 -0.85 0.00 -0.05 -0.04 2.03 1.10 2k6hA4 PRO 6 HD2 -0.05 0.05 0.16 -0.04 3.68 3.80 2k6hA4 PRO 6 HD3 -0.07 0.27 0.22 -0.04 3.65 4.03 2k6hA4 LYS 7 H 0.12 0.08 0.22 -0.55 8.42 8.29 2k6hA4 LYS 7 HA 0.10 0.13 0.48 -0.75 4.32 4.28 2k6hA4 LYS 7 HB2 0.10 -0.05 0.14 -0.04 1.87 2.02 2k6hA4 LYS 7 HB3 0.10 -0.01 0.03 -0.04 1.79 1.87 2k6hA4 LYS 7 HG2 0.06 -0.02 0.04 -0.04 1.46 1.50 2k6hA4 LYS 7 HG3 0.07 0.02 0.05 -0.04 1.46 1.56 2k6hA4 LYS 7 HD2 0.09 0.09 -0.00 -0.04 1.69 1.83 2k6hA4 LYS 7 HD3 0.09 -0.11 0.14 -0.04 1.68 1.76 2k6hA4 LYS 7 HE2 0.06 0.35 0.12 -0.04 2.99 3.47 2k6hA4 LYS 7 HE3 0.05 -0.08 -0.01 -0.04 2.99 2.91 2k6hA4 PHE 8 H 0.18 0.15 -0.01 -0.55 8.34 8.10 2k6hA4 PHE 8 HA 0.04 0.18 0.62 -0.75 4.62 4.71 2k6hA4 PHE 8 HB2 0.03 0.07 -0.20 -0.04 3.15 3.01 2k6hA4 PHE 8 HB3 0.03 -0.04 -0.06 -0.04 3.06 2.95 2k6hA4 PHE 8 HD2 0.03 0.02 -0.07 -0.04 7.28 7.21 2k6hA4 PHE 8 HE2 0.03 -0.03 -0.04 -0.04 7.38 7.30 2k6hA4 PHE 8 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.28 2k6hA4 THR 9 H -1.13 0.22 -0.02 -0.55 8.28 6.80 2k6hA4 THR 9 HA -0.11 0.21 0.91 -0.75 4.39 4.65 2k6hA4 THR 9 HB -0.25 -0.05 0.14 -0.04 4.32 4.12 2k6hA4 THR 9 HG23 -0.18 0.02 -0.00 -0.04 1.22 1.02 2k6hA4 GLU 10 H -0.02 0.11 0.06 -0.55 8.60 8.20 2k6hA4 GLU 10 HA 0.02 0.10 0.66 -0.75 4.29 4.33 2k6hA4 GLU 10 HB2 0.40 0.06 0.02 -0.04 2.09 2.53 2k6hA4 GLU 10 HB3 0.33 0.03 0.07 -0.04 1.99 2.38 2k6hA4 GLU 10 HG2 0.20 -0.06 -0.15 -0.04 2.34 2.28 2k6hA4 GLU 10 HG3 0.22 0.04 -0.09 -0.04 2.34 2.47 2k6hA4 ILE 11 H 0.23 0.23 0.21 -0.55 8.25 8.37 2k6hA4 ILE 11 HA 0.04 0.24 0.94 -0.75 4.18 4.65 2k6hA4 ILE 11 HB 0.06 -0.03 0.07 -0.04 1.89 1.94 2k6hA4 ILE 11 HG12 -0.06 0.07 -0.18 -0.04 1.49 1.28 2k6hA4 ILE 11 HG13 -0.04 0.00 -0.15 -0.04 1.21 0.98 2k6hA4 ILE 11 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.77 2k6hA4 ILE 11 HD13 -0.03 -0.00 -0.03 -0.04 0.88 0.78 2k6hA4 PHE 12 H 0.03 0.72 0.21 -0.55 8.34 8.75 2k6hA4 PHE 12 HA -0.26 0.21 0.81 -0.75 4.62 4.63 2k6hA4 PHE 12 HB2 -0.89 -0.00 -0.11 -0.04 3.15 2.10 2k6hA4 PHE 12 HB3 -0.34 -0.06 0.11 -0.04 3.06 2.73 2k6hA4 PHE 12 HD2 -0.75 -0.04 -0.07 -0.04 7.28 6.38 2k6hA4 PHE 12 HE2 -0.63 -0.03 -0.11 -0.04 7.38 6.56 2k6hA4 PHE 12 HZ -1.72 -0.06 -0.07 -0.04 7.32 5.42 2k6hA4 PRO 13 HA -0.20 0.10 0.74 -0.51 4.44 4.57 2k6hA4 PRO 13 HB2 -0.23 -0.09 0.09 -0.04 2.28 2.01 2k6hA4 PRO 13 HB3 -0.14 0.04 0.09 -0.04 2.02 1.97 2k6hA4 PRO 13 HG2 -0.34 0.07 0.16 -0.04 2.03 1.88 2k6hA4 PRO 13 HG3 -0.08 0.05 0.06 -0.04 2.03 2.02 2k6hA4 PRO 13 HD2 -0.71 0.12 0.20 -0.04 3.68 3.26 2k6hA4 PRO 13 HD3 -0.13 0.18 -0.07 -0.04 3.65 3.60 2k6hA4 VAL 14 H -0.14 0.72 0.43 -0.55 8.24 8.70 2k6hA4 VAL 14 HA -0.13 0.13 0.57 -0.75 4.13 3.95 2k6hA4 VAL 14 HB 0.00 0.08 0.11 -0.04 2.12 2.28 2k6hA4 VAL 14 HG13 0.13 -0.01 -0.14 -0.04 0.97 0.90 2k6hA4 VAL 14 HG23 0.12 0.02 -0.02 -0.04 0.95 1.03 2k6hA4 GLU 15 H -0.08 0.08 0.05 -0.55 8.60 8.11 2k6hA4 GLU 15 HA -0.02 0.12 0.44 -0.75 4.29 4.07 2k6hA4 GLU 15 HB2 -0.04 0.06 0.12 -0.04 2.09 2.19 2k6hA4 GLU 15 HB3 -0.03 -0.17 0.23 -0.04 1.99 1.97 2k6hA4 GLU 15 HG2 -0.06 0.10 -0.18 -0.04 2.34 2.17 2k6hA4 GLU 15 HG3 -0.04 -0.00 -0.03 -0.04 2.34 2.23 2k6hA4 ASP 16 H -0.11 -0.02 -0.32 -0.55 8.40 7.41 2k6hA4 ASP 16 HA -0.07 0.13 0.55 -0.75 4.63 4.48 2k6hA4 ASP 16 HB2 -0.07 -0.01 -0.01 -0.04 2.71 2.58 2k6hA4 ASP 16 HB3 -0.12 0.00 0.12 -0.04 2.70 2.65 2k6hA4 ALA 17 H -0.11 0.27 0.06 -0.55 8.40 8.08 2k6hA4 ALA 17 HA 0.00 0.10 0.48 -0.75 4.34 4.17 2k6hA4 ALA 17 HB3 -0.36 0.02 0.12 -0.04 1.41 1.14 2k6hA4 ASN 18 H -0.09 0.46 0.13 -0.55 8.53 8.48 2k6hA4 ASN 18 HA 0.01 0.15 0.78 -0.75 4.76 4.94 2k6hA4 ASN 18 HB2 0.01 -0.04 -0.12 -0.04 2.88 2.68 2k6hA4 ASN 18 HB3 0.03 0.01 0.13 -0.04 2.79 2.92 2k6hA4 ASN 18 HD21 0.18 -0.00 -0.00 -0.04 7.03 7.17 2k6hA4 ASN 18 HD22 0.10 -0.02 -0.04 -0.04 7.74 7.75 2k6hA4 TYR 19 H -0.19 0.17 0.21 -0.55 8.29 7.94 2k6hA4 TYR 19 HA 0.04 0.21 0.89 -0.75 4.56 4.95 2k6hA4 TYR 19 HB2 0.05 0.00 0.11 -0.04 3.06 3.18 2k6hA4 TYR 19 HB3 0.02 -0.00 0.01 -0.04 2.98 2.96 2k6hA4 TYR 19 HD2 0.04 0.02 -0.04 -0.04 7.15 7.14 2k6hA4 TYR 19 HE2 0.12 -0.03 0.02 -0.04 6.85 6.93 2k6hA4 PRO 20 HA 0.01 0.19 0.51 -0.51 4.44 4.64 2k6hA4 PRO 20 HB2 0.16 -0.10 0.11 -0.04 2.28 2.41 2k6hA4 PRO 20 HB3 0.16 0.15 0.07 -0.04 2.02 2.36 2k6hA4 PRO 20 HG2 0.16 -0.17 0.02 -0.04 2.03 1.99 2k6hA4 PRO 20 HG3 0.12 0.13 0.06 -0.04 2.03 2.30 2k6hA4 PRO 20 HD2 0.21 0.07 0.23 -0.04 3.68 4.15 2k6hA4 PRO 20 HD3 0.14 0.27 0.19 -0.04 3.65 4.22 2k6hA4 TYR 21 H 0.07 0.19 0.15 -0.55 8.29 8.15 2k6hA4 TYR 21 HA 0.08 0.10 0.33 -0.75 4.56 4.32 2k6hA4 TYR 21 HB2 -0.02 -0.01 0.08 -0.04 3.06 3.07 2k6hA4 TYR 21 HB3 -0.05 0.07 0.01 -0.04 2.98 2.96 2k6hA4 TYR 21 HD2 -0.32 -0.02 -0.04 -0.04 7.15 6.73 2k6hA4 TYR 21 HE2 -0.65 0.00 -0.08 -0.04 6.85 6.08 2k6hA4 SER 22 H 0.20 0.08 -0.19 -0.55 8.46 8.00 2k6hA4 SER 22 HA 0.13 0.10 0.27 -0.75 4.49 4.24 2k6hA4 SER 22 HB2 0.12 0.00 0.07 -0.04 3.95 4.10 2k6hA4 SER 22 HB3 0.13 -0.01 0.04 -0.04 3.93 4.05 2k6hA4 ALA 23 H 0.20 0.20 -0.25 -0.55 8.40 8.00 2k6hA4 ALA 23 HA 0.10 0.06 0.31 -0.75 4.34 4.05 2k6hA4 ALA 23 HB3 0.16 0.04 0.06 -0.04 1.41 1.62 2k6hA4 PHE 24 H 0.42 0.26 -0.20 -0.55 8.34 8.26 2k6hA4 PHE 24 HA 0.16 0.03 0.40 -0.75 4.62 4.45 2k6hA4 PHE 24 HB2 0.49 0.02 0.07 -0.04 3.15 3.69 2k6hA4 PHE 24 HB3 0.12 0.06 0.14 -0.04 3.06 3.35 2k6hA4 PHE 24 HD2 0.16 0.02 -0.06 -0.04 7.28 7.36 2k6hA4 PHE 24 HE2 0.09 0.03 -0.10 -0.04 7.38 7.37 2k6hA4 PHE 24 HZ 0.10 -0.07 -0.21 -0.04 7.32 7.11 2k6hA4 ILE 25 H 0.25 0.67 -0.02 -0.55 8.25 8.60 2k6hA4 ILE 25 HA -0.01 -0.00 0.34 -0.75 4.18 3.75 2k6hA4 ILE 25 HB 0.11 0.02 0.06 -0.04 1.89 2.04 2k6hA4 ILE 25 HG12 0.23 0.03 0.01 -0.04 1.49 1.72 2k6hA4 ILE 25 HG13 0.09 0.00 -0.11 -0.04 1.21 1.15 2k6hA4 ILE 25 HG23 0.04 0.03 -0.06 -0.04 0.93 0.90 2k6hA4 ILE 25 HD13 0.12 -0.01 -0.14 -0.04 0.88 0.81 2k6hA4 ALA 26 H 0.07 0.60 -0.13 -0.55 8.40 8.39 2k6hA4 ALA 26 HA 0.02 0.03 0.38 -0.75 4.34 4.01 2k6hA4 ALA 26 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 2k6hA4 SER 27 H -0.02 0.55 -0.15 -0.55 8.46 8.29 2k6hA4 SER 27 HA -0.05 -0.01 0.39 -0.75 4.49 4.07 2k6hA4 SER 27 HB2 -0.04 0.07 0.17 -0.04 3.95 4.10 2k6hA4 SER 27 HB3 -0.16 0.07 0.22 -0.04 3.93 4.02 2k6hA4 VAL 28 H -0.23 0.61 0.00 -0.55 8.24 8.07 2k6hA4 VAL 28 HA -0.12 -0.04 0.34 -0.75 4.13 3.56 2k6hA4 VAL 28 HB -0.20 0.11 0.11 -0.04 2.12 2.10 2k6hA4 VAL 28 HG13 -0.06 -0.02 -0.07 -0.04 0.97 0.78 2k6hA4 VAL 28 HG23 -0.57 0.01 0.01 -0.04 0.95 0.36 2k6hA4 ARG 29 H -0.05 0.67 -0.13 -0.55 8.46 8.40 2k6hA4 ARG 29 HA -0.00 -0.01 0.38 -0.75 4.34 3.95 2k6hA4 ARG 29 HB2 0.00 0.04 0.10 -0.04 1.90 2.00 2k6hA4 ARG 29 HB3 -0.00 0.04 0.19 -0.04 1.80 1.99 2k6hA4 ARG 29 HG2 0.01 -0.02 -0.17 -0.04 1.67 1.45 2k6hA4 ARG 29 HG3 0.02 0.01 -0.01 -0.04 1.67 1.65 2k6hA4 ARG 29 HD2 0.03 -0.00 -0.03 -0.04 3.22 3.18 2k6hA4 ARG 29 HD3 0.03 -0.06 -0.02 -0.04 3.22 3.12 2k6hA4 LYS 30 H -0.02 0.70 0.01 -0.55 8.42 8.55 2k6hA4 LYS 30 HA -0.01 0.01 0.40 -0.75 4.32 3.97 2k6hA4 LYS 30 HB2 -0.02 0.10 0.17 -0.04 1.87 2.07 2k6hA4 LYS 30 HB3 -0.02 -0.07 0.04 -0.04 1.79 1.70 2k6hA4 LYS 30 HG2 -0.00 0.08 0.10 -0.04 1.46 1.60 2k6hA4 LYS 30 HG3 -0.01 -0.08 0.02 -0.04 1.46 1.35 2k6hA4 LYS 30 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.64 2k6hA4 LYS 30 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 2k6hA4 LYS 30 HE2 0.01 0.01 0.00 -0.04 2.99 2.98 2k6hA4 LYS 30 HE3 0.01 -0.04 0.00 -0.04 2.99 2.91 2k6hA4 ASP 31 H -0.04 0.54 -0.23 -0.55 8.40 8.13 2k6hA4 ASP 31 HA -0.03 0.01 0.44 -0.75 4.63 4.29 2k6hA4 ASP 31 HB2 -0.06 0.04 0.09 -0.04 2.71 2.74 2k6hA4 ASP 31 HB3 -0.04 0.05 0.14 -0.04 2.70 2.80 2k6hA4 VAL 32 H -0.00 0.71 0.04 -0.55 8.24 8.43 2k6hA4 VAL 32 HA 0.05 -0.03 0.21 -0.75 4.13 3.60 2k6hA4 VAL 32 HB 0.03 -0.00 0.09 -0.04 2.12 2.20 2k6hA4 VAL 32 HG13 0.04 0.05 -0.03 -0.04 0.97 0.99 2k6hA4 VAL 32 HG23 0.08 -0.03 -0.01 -0.04 0.95 0.95 2k6hA4 ILE 33 H 0.02 0.42 -0.42 -0.55 8.25 7.72 2k6hA4 ILE 33 HA 0.03 -0.01 0.30 -0.75 4.18 3.75 2k6hA4 ILE 33 HB -0.00 0.19 0.09 -0.04 1.89 2.13 2k6hA4 ILE 33 HG12 -0.01 -0.05 0.02 -0.04 1.49 1.42 2k6hA4 ILE 33 HG13 0.00 0.19 0.05 -0.04 1.21 1.41 2k6hA4 ILE 33 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 2k6hA4 ILE 33 HD13 -0.03 -0.02 -0.02 -0.04 0.88 0.77 2k6hA4 LYS 34 H 0.03 0.40 -0.30 -0.55 8.42 7.99 2k6hA4 LYS 34 HA 0.01 0.01 0.36 -0.75 4.32 3.95 2k6hA4 LYS 34 HB2 0.07 0.03 0.07 -0.04 1.87 2.00 2k6hA4 LYS 34 HB3 0.04 -0.06 0.06 -0.04 1.79 1.79 2k6hA4 LYS 34 HG2 0.01 -0.05 0.06 -0.04 1.46 1.44 2k6hA4 LYS 34 HG3 0.01 0.18 0.14 -0.04 1.46 1.74 2k6hA4 LYS 34 HD2 0.01 -0.05 0.03 -0.04 1.69 1.64 2k6hA4 LYS 34 HD3 -0.00 -0.04 0.04 -0.04 1.68 1.64 2k6hA4 LYS 34 HE2 0.04 -0.01 0.01 -0.04 2.99 2.98 2k6hA4 LYS 34 HE3 0.00 -0.08 0.01 -0.04 2.99 2.88 2k6hA4 HIS 35 H 0.13 0.48 -0.26 -0.55 8.41 8.21 2k6hA4 HIS 35 HA 0.02 0.10 0.76 -0.75 4.63 4.76 2k6hA4 HIS 35 HB2 0.04 -0.07 0.04 -0.04 3.26 3.23 2k6hA4 HIS 35 HB3 0.05 -0.00 0.02 -0.04 3.20 3.23 2k6hA4 HIS 35 HD2 0.03 0.01 -0.05 -0.04 6.97 6.91 2k6hA4 HIS 35 HE1 0.03 -0.08 0.10 -0.04 7.75 7.75 2k6hA4 CYS 36 H 0.06 0.27 -0.18 -0.55 8.50 8.10 2k6hA4 CYS 36 HA 0.06 0.04 0.71 -0.75 4.58 4.63 2k6hA4 CYS 36 HB2 0.03 0.06 0.01 -0.04 2.97 3.03 2k6hA4 CYS 36 HB3 0.04 0.07 -0.01 -0.04 2.97 3.03 2k6hA4 THR 37 H 0.03 0.83 0.28 -0.55 8.28 8.87 2k6hA4 THR 37 HA 0.00 0.08 0.79 -0.75 4.39 4.50 2k6hA4 THR 37 HB 0.03 0.04 -0.00 -0.04 4.32 4.35 2k6hA4 THR 37 HG23 0.04 0.02 -0.03 -0.04 1.22 1.20 2k6hA4 ASP 38 H 0.01 0.12 0.15 -0.55 8.40 8.13 2k6hA4 ASP 38 HA 0.02 0.15 0.76 -0.75 4.63 4.81 2k6hA4 ASP 38 HB2 -0.01 0.04 0.08 -0.04 2.71 2.78 2k6hA4 ASP 38 HB3 -0.01 -0.05 0.09 -0.04 2.70 2.69 2k6hA4 HIS 39 H 0.09 0.38 0.16 -0.55 8.41 8.49 2k6hA4 HIS 39 HA 0.02 0.06 0.69 -0.75 4.63 4.65 2k6hA4 HIS 39 HB2 0.04 0.03 -0.18 -0.04 3.26 3.11 2k6hA4 HIS 39 HB3 0.05 0.06 -0.02 -0.04 3.20 3.25 2k6hA4 HIS 39 HD2 0.07 -0.01 0.03 -0.04 6.97 7.01 2k6hA4 HIS 39 HE1 0.08 -0.03 -0.02 -0.04 7.75 7.74 2k6hA4 LYS 40 H -0.54 0.10 0.12 -0.55 8.42 7.54 2k6hA4 LYS 40 HA -0.03 0.03 0.44 -0.75 4.32 4.01 2k6hA4 LYS 40 HB2 -0.20 0.01 0.08 -0.04 1.87 1.73 2k6hA4 LYS 40 HB3 -0.06 0.03 0.04 -0.04 1.79 1.75 2k6hA4 LYS 40 HG2 -0.08 0.01 0.03 -0.04 1.46 1.38 2k6hA4 LYS 40 HG3 -0.18 -0.02 0.06 -0.04 1.46 1.28 2k6hA4 LYS 40 HD2 -0.12 0.00 0.02 -0.04 1.69 1.56 2k6hA4 LYS 40 HD3 -0.07 0.01 0.02 -0.04 1.68 1.60 2k6hA4 LYS 40 HE2 -0.06 -0.00 0.01 -0.04 2.99 2.90 2k6hA4 LYS 40 HE3 -0.08 0.00 0.01 -0.04 2.99 2.88 2k6hA4 GLY 41 H 0.02 0.09 0.14 -0.55 8.43 8.14 2k6hA4 GLY 41 HA2 0.04 -0.03 0.33 -0.51 4.01 3.84 2k6hA4 GLY 41 HA3 0.04 0.15 0.28 -0.51 4.01 3.98 2k6hA4 ILE 42 H 0.13 0.32 -0.66 -0.55 8.25 7.49 2k6hA4 ILE 42 HA 0.13 0.06 0.81 -0.75 4.18 4.42 2k6hA4 ILE 42 HB 0.12 0.06 -0.01 -0.04 1.89 2.02 2k6hA4 ILE 42 HG12 0.10 0.13 -0.26 -0.04 1.49 1.41 2k6hA4 ILE 42 HG13 0.18 0.13 -0.23 -0.04 1.21 1.25 2k6hA4 ILE 42 HG23 0.09 -0.03 -0.12 -0.04 0.93 0.84 2k6hA4 ILE 42 HD13 -0.02 -0.04 -0.16 -0.04 0.88 0.63 2k6hA4 PHE 43 H 0.22 0.12 0.05 -0.55 8.34 8.17 2k6hA4 PHE 43 HA 0.02 0.04 0.46 -0.75 4.62 4.39 2k6hA4 PHE 43 HB2 -0.00 -0.05 0.07 -0.04 3.15 3.13 2k6hA4 PHE 43 HB3 0.01 -0.02 0.11 -0.04 3.06 3.12 2k6hA4 PHE 43 HD2 0.01 0.04 -0.07 -0.04 7.28 7.21 2k6hA4 PHE 43 HE2 0.01 0.01 -0.03 -0.04 7.38 7.32 2k6hA4 PHE 43 HZ 0.01 -0.04 -0.03 -0.04 7.32 7.22 2k6hA4 GLN 44 H 0.20 -0.09 -0.11 -0.55 8.47 7.92 2k6hA4 GLN 44 HA 0.02 0.15 0.42 -0.75 4.36 4.19 2k6hA4 GLN 44 HB2 0.09 -0.10 -0.15 -0.04 2.15 1.94 2k6hA4 GLN 44 HB3 0.09 0.19 -0.21 -0.04 2.02 2.05 2k6hA4 GLN 44 HG2 0.13 0.10 -0.22 -0.04 2.40 2.36 2k6hA4 GLN 44 HG3 0.24 0.07 0.02 -0.04 2.39 2.67 2k6hA4 GLN 44 HE21 0.12 0.05 -0.20 -0.04 6.97 6.89 2k6hA4 GLN 44 HE22 0.14 -0.08 -0.10 -0.04 7.69 7.62 2k6hA4 PRO 45 HA 0.00 0.09 0.57 -0.51 4.44 4.59 2k6hA4 PRO 45 HB2 0.02 0.01 -0.06 -0.04 2.28 2.20 2k6hA4 PRO 45 HB3 -0.02 -0.00 0.08 -0.04 2.02 2.03 2k6hA4 PRO 45 HG2 0.04 -0.01 0.08 -0.04 2.03 2.09 2k6hA4 PRO 45 HG3 -0.01 -0.00 0.06 -0.04 2.03 2.04 2k6hA4 PRO 45 HD2 0.01 0.36 0.37 -0.04 3.68 4.38 2k6hA4 PRO 45 HD3 -0.10 0.12 0.24 -0.04 3.65 3.87 2k6hA4 VAL 46 H 0.03 0.57 0.28 -0.55 8.24 8.58 2k6hA4 VAL 46 HA 0.02 0.13 0.78 -0.75 4.13 4.31 2k6hA4 VAL 46 HB 0.04 0.05 0.06 -0.04 2.12 2.23 2k6hA4 VAL 46 HG13 -0.05 0.06 -0.13 -0.04 0.97 0.82 2k6hA4 VAL 46 HG23 0.03 -0.00 -0.15 -0.04 0.95 0.78 2k6hA4 LEU 47 H 0.04 0.39 0.14 -0.55 8.37 8.40 2k6hA4 LEU 47 HA 0.08 0.07 0.60 -0.75 4.35 4.35 2k6hA4 LEU 47 HB2 0.13 0.10 0.08 -0.04 1.64 1.91 2k6hA4 LEU 47 HB3 0.16 -0.05 0.04 -0.04 1.64 1.75 2k6hA4 LEU 47 HG 0.05 0.04 0.14 -0.04 1.64 1.83 2k6hA4 LEU 47 HD13 0.05 -0.04 -0.08 -0.04 0.93 0.83 2k6hA4 LEU 47 HD23 0.35 -0.01 -0.22 -0.04 0.89 0.98 2k6hA4 PRO 48 HA 0.02 0.08 0.45 -0.51 4.44 4.48 2k6hA4 PRO 48 HB2 0.04 0.03 0.05 -0.04 2.28 2.35 2k6hA4 PRO 48 HB3 0.02 0.08 0.12 -0.04 2.02 2.20 2k6hA4 PRO 48 HG2 0.10 -0.08 -0.01 -0.04 2.03 2.01 2k6hA4 PRO 48 HG3 0.16 0.10 0.10 -0.04 2.03 2.35 2k6hA4 PRO 48 HD2 0.11 0.04 0.14 -0.04 3.68 3.93 2k6hA4 PRO 48 HD3 0.09 0.27 0.25 -0.04 3.65 4.22 2k6hA4 PRO 49 HA -0.01 0.01 0.39 -0.51 4.44 4.32 2k6hA4 PRO 49 HB2 -0.00 0.01 -0.06 -0.04 2.28 2.18 2k6hA4 PRO 49 HB3 -0.02 -0.00 0.06 -0.04 2.02 2.02 2k6hA4 PRO 49 HG2 -0.01 0.02 0.05 -0.04 2.03 2.06 2k6hA4 PRO 49 HG3 -0.02 0.01 0.06 -0.04 2.03 2.04 2k6hA4 PRO 49 HD2 0.00 0.10 0.18 -0.04 3.68 3.92 2k6hA4 PRO 49 HD3 -0.00 0.16 0.20 -0.04 3.65 3.96 2k6hA4 GLU 50 H -0.00 0.07 0.16 -0.55 8.60 8.29 2k6hA4 GLU 50 HA 0.03 0.06 0.47 -0.75 4.29 4.09 2k6hA4 GLU 50 HB2 0.01 -0.04 0.14 -0.04 2.09 2.15 2k6hA4 GLU 50 HB3 0.02 -0.02 0.01 -0.04 1.99 1.95 2k6hA4 GLU 50 HG2 0.05 0.21 0.04 -0.04 2.34 2.60 2k6hA4 GLU 50 HG3 0.01 -0.06 0.12 -0.04 2.34 2.38 2k6hA4 LYS 51 H 0.00 0.20 0.23 -0.55 8.42 8.29 2k6hA4 LYS 51 HA -0.00 0.16 0.77 -0.75 4.32 4.49 2k6hA4 LYS 51 HB2 -0.00 0.06 -0.05 -0.04 1.87 1.84 2k6hA4 LYS 51 HB3 -0.01 -0.09 0.03 -0.04 1.79 1.68 2k6hA4 LYS 51 HG2 -0.01 0.02 -0.13 -0.04 1.46 1.30 2k6hA4 LYS 51 HG3 0.00 0.10 -0.60 -0.04 1.46 0.92 2k6hA4 LYS 51 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.57 2k6hA4 LYS 51 HD3 -0.00 -0.01 -0.09 -0.04 1.68 1.54 2k6hA4 LYS 51 HE2 0.01 0.11 -0.06 -0.04 2.99 3.00 2k6hA4 LYS 51 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 2k6hA4 LYS 52 H -0.01 0.18 0.10 -0.55 8.42 8.13 2k6hA4 LYS 52 HA 0.04 0.12 0.51 -0.75 4.32 4.23 2k6hA4 LYS 52 HB2 0.01 0.01 0.07 -0.04 1.87 1.92 2k6hA4 LYS 52 HB3 0.13 0.03 0.13 -0.04 1.79 2.04 2k6hA4 LYS 52 HG2 0.05 0.02 -0.06 -0.04 1.46 1.42 2k6hA4 LYS 52 HG3 0.02 -0.03 -0.04 -0.04 1.46 1.37 2k6hA4 LYS 52 HD2 0.17 -0.00 0.01 -0.04 1.69 1.83 2k6hA4 LYS 52 HD3 0.04 0.00 -0.02 -0.04 1.68 1.66 2k6hA4 LYS 52 HE2 0.02 0.01 0.00 -0.04 2.99 2.99 2k6hA4 LYS 52 HE3 0.04 0.00 -0.00 -0.04 2.99 2.99 2k6hA4 VAL 53 H -0.04 0.01 -0.49 -0.55 8.24 7.17 2k6hA4 VAL 53 HA -0.11 0.24 0.71 -0.75 4.13 4.22 2k6hA4 VAL 53 HB -0.06 0.06 0.03 -0.04 2.12 2.12 2k6hA4 VAL 53 HG13 -0.09 0.00 -0.17 -0.04 0.97 0.67 2k6hA4 VAL 53 HG23 -0.03 -0.03 -0.01 -0.04 0.95 0.84 2k6hA4 PRO 54 HA -0.04 0.02 0.57 -0.51 4.44 4.48 2k6hA4 PRO 54 HB2 -0.32 0.03 -0.16 -0.04 2.28 1.79 2k6hA4 PRO 54 HB3 -0.12 0.03 0.10 -0.04 2.02 1.99 2k6hA4 PRO 54 HG2 -0.58 -0.01 -0.01 -0.04 2.03 1.38 2k6hA4 PRO 54 HG3 -0.20 0.02 0.03 -0.04 2.03 1.84 2k6hA4 PRO 54 HD2 -0.26 0.15 0.02 -0.04 3.68 3.55 2k6hA4 PRO 54 HD3 -0.15 0.10 -0.42 -0.04 3.65 3.14 2k6hA4 GLU 55 H 0.03 0.11 0.21 -0.55 8.60 8.41 2k6hA4 GLU 55 HA 0.01 0.13 0.60 -0.75 4.29 4.28 2k6hA4 GLU 55 HB2 0.10 0.02 0.16 -0.04 2.09 2.34 2k6hA4 GLU 55 HB3 0.11 -0.01 0.14 -0.04 1.99 2.18 2k6hA4 GLU 55 HG2 0.05 0.02 0.09 -0.04 2.34 2.46 2k6hA4 GLU 55 HG3 0.09 -0.01 0.05 -0.04 2.34 2.43 2k6hA4 LEU 56 H -0.06 0.16 0.09 -0.55 8.37 8.01 2k6hA4 LEU 56 HA 0.16 0.19 0.54 -0.75 4.35 4.48 2k6hA4 LEU 56 HB2 0.05 -0.06 0.15 -0.04 1.64 1.74 2k6hA4 LEU 56 HB3 0.01 0.12 -0.06 -0.04 1.64 1.66 2k6hA4 LEU 56 HG -0.47 -0.05 -0.04 -0.04 1.64 1.04 2k6hA4 LEU 56 HD13 -0.26 -0.00 -0.17 -0.04 0.93 0.46 2k6hA4 LEU 56 HD23 -0.06 0.02 -0.05 -0.04 0.89 0.75 2k6hA4 TRP 57 H 0.32 0.31 0.25 -0.55 7.97 8.30 2k6hA4 TRP 57 HA -0.01 0.05 0.47 -0.75 4.62 4.37 2k6hA4 TRP 57 HB2 0.02 -0.02 0.29 -0.04 3.23 3.48 2k6hA4 TRP 57 HB3 -0.01 0.09 0.10 -0.04 3.23 3.37 2k6hA4 TRP 57 HD1 -0.04 -0.10 -0.16 -0.04 7.22 6.88 2k6hA4 TRP 57 HE1 -0.11 0.32 -0.11 -0.04 10.20 10.27 2k6hA4 TRP 57 HE3 0.02 -0.08 -0.16 -0.04 7.59 7.34 2k6hA4 TRP 57 HZ2 -0.21 0.09 -0.09 -0.04 7.44 7.19 2k6hA4 TRP 57 HZ3 0.03 -0.04 -0.06 -0.04 7.13 7.02 2k6hA4 TRP 57 HH2 -0.09 -0.09 0.01 -0.04 7.19 6.98 2k6hA4 LEU 58 H 0.16 0.42 0.32 -0.55 8.37 8.73 2k6hA4 LEU 58 HA 0.03 0.14 0.73 -0.75 4.35 4.50 2k6hA4 LEU 58 HB2 0.07 0.05 0.17 -0.04 1.64 1.88 2k6hA4 LEU 58 HB3 0.06 -0.03 0.01 -0.04 1.64 1.63 2k6hA4 LEU 58 HG 0.05 0.03 -0.03 -0.04 1.64 1.66 2k6hA4 LEU 58 HD13 0.07 0.01 -0.09 -0.04 0.93 0.88 2k6hA4 LEU 58 HD23 0.10 -0.00 -0.03 -0.04 0.89 0.91 2k6hA4 TYR 59 H 0.06 0.15 0.10 -0.55 8.29 8.05 2k6hA4 TYR 59 HA -0.20 0.24 0.95 -0.75 4.56 4.81 2k6hA4 TYR 59 HB2 -0.49 0.01 -0.35 -0.04 3.06 2.18 2k6hA4 TYR 59 HB3 -0.19 0.05 0.16 -0.04 2.98 2.97 2k6hA4 TYR 59 HD2 -0.15 0.03 -0.26 -0.04 7.15 6.73 2k6hA4 TYR 59 HE2 0.08 0.03 -0.13 -0.04 6.85 6.79 2k6hA4 THR 60 H 0.03 0.52 0.24 -0.55 8.28 8.52 2k6hA4 THR 60 HA 0.03 0.21 0.54 -0.75 4.39 4.42 2k6hA4 THR 60 HB 0.03 -0.03 0.06 -0.04 4.32 4.34 2k6hA4 THR 60 HG23 0.14 -0.00 -0.36 -0.04 1.22 0.95 2k6hA4 GLU 61 H -0.07 0.79 0.34 -0.55 8.60 9.11 2k6hA4 GLU 61 HA -0.13 0.17 0.83 -0.75 4.29 4.40 2k6hA4 GLU 61 HB2 -0.07 0.05 0.24 -0.04 2.09 2.27 2k6hA4 GLU 61 HB3 -0.07 -0.04 0.01 -0.04 1.99 1.84 2k6hA4 GLU 61 HG2 -0.21 0.02 -0.02 -0.04 2.34 2.09 2k6hA4 GLU 61 HG3 -0.12 0.01 -0.01 -0.04 2.34 2.18 2k6hA4 LEU 62 H -0.05 0.78 0.36 -0.55 8.37 8.92 2k6hA4 LEU 62 HA 0.02 0.15 0.91 -0.75 4.35 4.68 2k6hA4 LEU 62 HB2 -0.03 -0.02 0.10 -0.04 1.64 1.65 2k6hA4 LEU 62 HB3 -0.03 -0.02 0.18 -0.04 1.64 1.73 2k6hA4 LEU 62 HG 0.01 0.00 -0.09 -0.04 1.64 1.52 2k6hA4 LEU 62 HD13 0.08 0.02 0.03 -0.04 0.93 1.02 2k6hA4 LEU 62 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 2k6hA4 LYS 63 H -0.03 0.52 0.33 -0.55 8.42 8.68 2k6hA4 LYS 63 HA -0.03 0.23 0.98 -0.75 4.32 4.75 2k6hA4 LYS 63 HB2 -0.05 0.04 -0.26 -0.04 1.87 1.56 2k6hA4 LYS 63 HB3 -0.07 -0.11 0.01 -0.04 1.79 1.58 2k6hA4 LYS 63 HG2 -0.04 -0.04 -0.19 -0.04 1.46 1.15 2k6hA4 LYS 63 HG3 -0.04 0.09 -0.01 -0.04 1.46 1.46 2k6hA4 LYS 63 HD2 -0.03 0.04 -0.09 -0.04 1.69 1.56 2k6hA4 LYS 63 HD3 -0.04 0.01 -0.10 -0.04 1.68 1.52 2k6hA4 LYS 63 HE2 -0.04 0.03 -0.07 -0.04 2.99 2.87 2k6hA4 LYS 63 HE3 -0.06 -0.06 -0.09 -0.04 2.99 2.73 2k6hA4 THR 64 H -0.03 0.82 0.40 -0.55 8.28 8.92 2k6hA4 THR 64 HA -0.04 -0.02 0.55 -0.75 4.39 4.13 2k6hA4 THR 64 HB -0.02 -0.09 0.22 -0.04 4.32 4.39 2k6hA4 THR 64 HG23 -0.00 0.02 -0.07 -0.04 1.22 1.12 2k6hA4 ARG 65 H -0.03 0.13 0.16 -0.55 8.46 8.16 2k6hA4 ARG 65 HA -0.03 0.12 0.43 -0.75 4.34 4.11 2k6hA4 ARG 65 HB2 -0.02 0.07 0.09 -0.04 1.90 2.00 2k6hA4 ARG 65 HB3 -0.03 -0.03 0.12 -0.04 1.80 1.82 2k6hA4 ARG 65 HG2 -0.02 -0.14 0.05 -0.04 1.67 1.52 2k6hA4 ARG 65 HG3 -0.02 0.06 -0.11 -0.04 1.67 1.57 2k6hA4 ARG 65 HD2 -0.03 -0.04 0.06 -0.04 3.22 3.17 2k6hA4 ARG 65 HD3 -0.02 0.02 0.01 -0.04 3.22 3.19 2k6hA4 THR 66 H -0.02 -0.13 -0.32 -0.55 8.28 7.26 2k6hA4 THR 66 HA -0.01 0.18 0.60 -0.75 4.39 4.40 2k6hA4 THR 66 HB -0.01 0.07 -0.05 -0.04 4.32 4.28 2k6hA4 THR 66 HG23 -0.01 0.00 -0.07 -0.04 1.22 1.10 2k6hA4 SER 67 H -0.02 -0.05 0.04 -0.55 8.46 7.89 2k6hA4 SER 67 HA -0.01 0.23 0.78 -0.75 4.49 4.74 2k6hA4 SER 67 HB2 -0.01 -0.11 -0.17 -0.04 3.95 3.62 2k6hA4 SER 67 HB3 -0.00 0.13 0.03 -0.04 3.93 4.05 2k6hA4 SER 68 H -0.00 0.37 0.26 -0.55 8.46 8.54 2k6hA4 SER 68 HA -0.02 0.18 0.83 -0.75 4.49 4.73 2k6hA4 SER 68 HB2 -0.02 -0.02 -0.01 -0.04 3.95 3.85 2k6hA4 SER 68 HB3 -0.03 0.07 0.10 -0.04 3.93 4.02 2k6hA4 ILE 69 H -0.01 0.62 0.39 -0.55 8.25 8.70 2k6hA4 ILE 69 HA 0.08 0.25 0.50 -0.75 4.18 4.26 2k6hA4 ILE 69 HB 0.28 0.03 -0.01 -0.04 1.89 2.15 2k6hA4 ILE 69 HG12 -0.04 -0.05 -0.04 -0.04 1.49 1.32 2k6hA4 ILE 69 HG13 -0.03 -0.07 -0.11 -0.04 1.21 0.96 2k6hA4 ILE 69 HG23 0.15 0.01 -0.09 -0.04 0.93 0.96 2k6hA4 ILE 69 HD13 -0.31 -0.01 -0.11 -0.04 0.88 0.40 2k6hA4 THR 70 H 0.08 0.58 0.17 -0.55 8.28 8.56 2k6hA4 THR 70 HA -0.22 0.29 0.96 -0.75 4.39 4.66 2k6hA4 THR 70 HB -0.20 -0.06 0.16 -0.04 4.32 4.18 2k6hA4 THR 70 HG23 -1.03 0.01 -0.16 -0.04 1.22 -0.01 2k6hA4 LEU 71 H -0.05 0.69 0.27 -0.55 8.37 8.73 2k6hA4 LEU 71 HA 0.30 0.13 0.99 -0.75 4.35 5.01 2k6hA4 LEU 71 HB2 0.08 0.02 -0.02 -0.04 1.64 1.67 2k6hA4 LEU 71 HB3 0.01 -0.01 -0.03 -0.04 1.64 1.57 2k6hA4 LEU 71 HG 0.02 -0.11 0.07 -0.04 1.64 1.58 2k6hA4 LEU 71 HD13 -0.05 -0.01 -0.13 -0.04 0.93 0.70 2k6hA4 LEU 71 HD23 -0.05 0.03 0.01 -0.04 0.89 0.85 2k6hA4 ALA 72 H 0.26 0.69 0.42 -0.55 8.40 9.23 2k6hA4 ALA 72 HA -0.02 0.22 0.92 -0.75 4.34 4.71 2k6hA4 ALA 72 HB3 -0.32 -0.01 0.09 -0.04 1.41 1.13 2k6hA4 ILE 73 H -0.00 0.65 0.21 -0.55 8.25 8.56 2k6hA4 ILE 73 HA 0.10 0.27 0.86 -0.75 4.18 4.66 2k6hA4 ILE 73 HB 0.07 -0.05 0.05 -0.04 1.89 1.92 2k6hA4 ILE 73 HG12 0.04 -0.01 -0.25 -0.04 1.49 1.23 2k6hA4 ILE 73 HG13 0.02 0.04 -0.18 -0.04 1.21 1.05 2k6hA4 ILE 73 HG23 0.05 0.01 -0.30 -0.04 0.93 0.64 2k6hA4 ILE 73 HD13 -0.04 0.00 -0.35 -0.04 0.88 0.44 2k6hA4 ARG 74 H 0.25 0.52 0.27 -0.55 8.46 8.94 2k6hA4 ARG 74 HA 0.53 0.08 0.69 -0.75 4.34 4.89 2k6hA4 ARG 74 HB2 0.34 0.05 0.16 -0.04 1.90 2.41 2k6hA4 ARG 74 HB3 0.22 -0.05 0.23 -0.04 1.80 2.15 2k6hA4 ARG 74 HG2 0.11 -0.18 -0.02 -0.04 1.67 1.53 2k6hA4 ARG 74 HG3 0.01 0.09 0.09 -0.04 1.67 1.81 2k6hA4 ARG 74 HD2 0.03 0.02 0.03 -0.04 3.22 3.26 2k6hA4 ARG 74 HD3 0.10 -0.03 0.01 -0.04 3.22 3.26 2k6hA4 MET 75 H 0.26 0.21 0.32 -0.55 8.47 8.71 2k6hA4 MET 75 HA 0.15 0.08 0.32 -0.75 4.52 4.31 2k6hA4 MET 75 HB2 0.13 0.11 0.08 -0.04 2.15 2.43 2k6hA4 MET 75 HB3 0.14 -0.02 0.16 -0.04 2.03 2.27 2k6hA4 MET 75 HG2 0.13 0.01 0.26 -0.04 2.63 2.99 2k6hA4 MET 75 HG3 0.11 -0.01 0.01 -0.04 2.56 2.63 2k6hA4 MET 75 HE3 0.11 0.00 0.13 -0.04 2.10 2.30 2k6hA4 ASP 76 H 0.12 0.04 -0.18 -0.55 8.40 7.83 2k6hA4 ASP 76 HA 0.10 0.24 0.27 -0.75 4.63 4.48 2k6hA4 ASP 76 HB2 0.08 -0.07 0.01 -0.04 2.71 2.69 2k6hA4 ASP 76 HB3 0.06 -0.02 0.03 -0.04 2.70 2.72 2k6hA4 ASN 77 H 0.17 0.20 -0.26 -0.55 8.53 8.09 2k6hA4 ASN 77 HA 0.25 0.19 0.76 -0.75 4.76 5.21 2k6hA4 ASN 77 HB2 0.15 -0.05 -0.06 -0.04 2.88 2.87 2k6hA4 ASN 77 HB3 0.22 -0.08 -0.02 -0.04 2.79 2.86 2k6hA4 ASN 77 HD21 0.09 0.00 -0.06 -0.04 7.03 7.02 2k6hA4 ASN 77 HD22 0.06 -0.02 -0.01 -0.04 7.74 7.74 2k6hA4 LEU 78 H 0.19 0.28 -0.10 -0.55 8.37 8.19 2k6hA4 LEU 78 HA 0.09 -0.03 0.15 -0.75 4.35 3.81 2k6hA4 LEU 78 HB2 -0.12 0.07 0.04 -0.04 1.64 1.59 2k6hA4 LEU 78 HB3 -0.10 -0.03 0.08 -0.04 1.64 1.55 2k6hA4 LEU 78 HG 0.23 0.15 -0.11 -0.04 1.64 1.87 2k6hA4 LEU 78 HD13 0.23 0.01 -0.15 -0.04 0.93 0.98 2k6hA4 LEU 78 HD23 0.09 -0.02 -0.06 -0.04 0.89 0.85 2k6hA4 TYR 79 H 0.17 0.16 -0.08 -0.55 8.29 7.99 2k6hA4 TYR 79 HA -0.08 0.19 0.68 -0.75 4.56 4.60 2k6hA4 TYR 79 HB2 -0.02 0.23 -0.26 -0.04 3.06 2.98 2k6hA4 TYR 79 HB3 0.02 -0.07 -0.12 -0.04 2.98 2.77 2k6hA4 TYR 79 HD2 -0.11 0.05 -0.11 -0.04 7.15 6.94 2k6hA4 TYR 79 HE2 -0.41 0.02 -0.01 -0.04 6.85 6.41 2k6hA4 LEU 80 H -1.33 0.20 0.05 -0.55 8.37 6.74 2k6hA4 LEU 80 HA -0.04 0.30 0.70 -0.75 4.35 4.55 2k6hA4 LEU 80 HB2 -0.33 -0.04 0.05 -0.04 1.64 1.28 2k6hA4 LEU 80 HB3 -0.53 0.00 0.17 -0.04 1.64 1.24 2k6hA4 LEU 80 HG 0.00 0.00 -0.11 -0.04 1.64 1.49 2k6hA4 LEU 80 HD13 -0.08 -0.01 -0.09 -0.04 0.93 0.72 2k6hA4 LEU 80 HD23 0.37 0.02 -0.20 -0.04 0.89 1.03 2k6hA4 VAL 81 H 0.18 0.36 0.31 -0.55 8.24 8.55 2k6hA4 VAL 81 HA 0.29 0.09 0.53 -0.75 4.13 4.29 2k6hA4 VAL 81 HB 0.24 -0.00 0.10 -0.04 2.12 2.42 2k6hA4 VAL 81 HG13 0.23 0.02 0.02 -0.04 0.97 1.20 2k6hA4 VAL 81 HG23 0.40 0.02 0.04 -0.04 0.95 1.37 2k6hA4 GLY 82 H 0.34 0.28 0.10 -0.55 8.43 8.60 2k6hA4 GLY 82 HA2 0.56 0.11 0.37 -0.51 4.01 4.53 2k6hA4 GLY 82 HA3 0.36 0.07 0.52 -0.51 4.01 4.45 2k6hA4 PHE 83 H 0.25 0.54 0.38 -0.55 8.34 8.96 2k6hA4 PHE 83 HA 0.30 0.22 0.93 -0.75 4.62 5.31 2k6hA4 PHE 83 HB2 0.15 0.04 -0.13 -0.04 3.15 3.16 2k6hA4 PHE 83 HB3 0.18 -0.08 -0.13 -0.04 3.06 2.99 2k6hA4 PHE 83 HD2 0.20 0.01 -0.22 -0.04 7.28 7.23 2k6hA4 PHE 83 HE2 -0.05 0.05 -0.12 -0.04 7.38 7.21 2k6hA4 PHE 83 HZ -0.16 0.01 -0.06 -0.04 7.32 7.07 2k6hA4 ARG 84 H 0.33 0.55 0.30 -0.55 8.46 9.09 2k6hA4 ARG 84 HA -0.04 0.27 0.93 -0.75 4.34 4.74 2k6hA4 ARG 84 HB2 0.05 -0.03 0.02 -0.04 1.90 1.90 2k6hA4 ARG 84 HB3 -0.05 -0.10 -0.05 -0.04 1.80 1.56 2k6hA4 ARG 84 HG2 -0.45 0.23 -0.22 -0.04 1.67 1.19 2k6hA4 ARG 84 HG3 -1.42 -0.10 -0.29 -0.04 1.67 -0.18 2k6hA4 ARG 84 HD2 -0.26 -0.04 -0.17 -0.04 3.22 2.70 2k6hA4 ARG 84 HD3 -0.69 0.06 -0.04 -0.04 3.22 2.51 2k6hA4 THR 85 H 0.09 0.41 0.12 -0.55 8.28 8.35 2k6hA4 THR 85 HA 0.13 0.17 0.88 -0.75 4.39 4.81 2k6hA4 THR 85 HB 0.12 0.17 0.03 -0.04 4.32 4.60 2k6hA4 THR 85 HG23 0.15 -0.01 0.02 -0.04 1.22 1.35 2k6hA4 PRO 86 HA -0.06 -0.01 0.50 -0.51 4.44 4.37 2k6hA4 PRO 86 HB2 -0.01 0.05 0.01 -0.04 2.28 2.29 2k6hA4 PRO 86 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.99 2k6hA4 PRO 86 HG2 -0.01 -0.04 0.09 -0.04 2.03 2.03 2k6hA4 PRO 86 HG3 -0.02 -0.02 -0.03 -0.04 2.03 1.92 2k6hA4 PRO 86 HD2 0.03 0.15 0.28 -0.04 3.68 4.11 2k6hA4 PRO 86 HD3 0.03 0.16 0.09 -0.04 3.65 3.89 2k6hA4 GLY 87 H -0.07 0.08 0.17 -0.55 8.43 8.05 2k6hA4 GLY 87 HA2 -0.07 -0.02 0.35 -0.51 4.01 3.76 2k6hA4 GLY 87 HA3 -0.04 0.02 0.42 -0.51 4.01 3.90 2k6hA4 GLY 88 H -0.15 0.23 -0.03 -0.55 8.43 7.93 2k6hA4 GLY 88 HA2 -0.09 0.05 0.52 -0.51 4.01 3.98 2k6hA4 GLY 88 HA3 -0.01 0.10 0.21 -0.51 4.01 3.80 2k6hA4 VAL 89 H -0.34 0.15 0.15 -0.55 8.24 7.65 2k6hA4 VAL 89 HA -0.73 0.15 0.77 -0.75 4.13 3.57 2k6hA4 VAL 89 HB -0.25 0.01 0.21 -0.04 2.12 2.05 2k6hA4 VAL 89 HG13 -0.22 0.00 -0.03 -0.04 0.97 0.68 2k6hA4 VAL 89 HG23 -0.89 0.02 0.00 -0.04 0.95 0.04 2k6hA4 TRP 90 H 0.06 0.15 0.16 -0.55 7.97 7.81 2k6hA4 TRP 90 HA -0.21 0.21 0.79 -0.75 4.62 4.66 2k6hA4 TRP 90 HB2 -0.11 -0.01 -0.03 -0.04 3.23 3.05 2k6hA4 TRP 90 HB3 -0.01 -0.02 -0.10 -0.04 3.23 3.06 2k6hA4 TRP 90 HD1 0.15 -0.05 -0.12 -0.04 7.22 7.15 2k6hA4 TRP 90 HE1 0.12 -0.02 -0.02 -0.04 10.20 10.24 2k6hA4 TRP 90 HE3 -0.13 0.01 -0.08 -0.04 7.59 7.35 2k6hA4 TRP 90 HZ2 0.04 -0.02 -0.01 -0.04 7.44 7.41 2k6hA4 TRP 90 HZ3 -0.06 -0.00 -0.08 -0.04 7.13 6.95 2k6hA4 TRP 90 HH2 -0.01 -0.03 -0.02 -0.04 7.19 7.10 2k6hA4 TRP 91 H 0.03 0.69 0.34 -0.55 7.97 8.48 2k6hA4 TRP 91 HA -0.08 0.26 0.82 -0.75 4.62 4.86 2k6hA4 TRP 91 HB2 -1.04 -0.05 0.18 -0.04 3.23 2.27 2k6hA4 TRP 91 HB3 -0.36 -0.02 -0.03 -0.04 3.23 2.78 2k6hA4 TRP 91 HD1 -0.60 0.06 -0.03 -0.04 7.22 6.61 2k6hA4 TRP 91 HE1 -0.18 -0.01 0.02 -0.04 10.20 9.99 2k6hA4 TRP 91 HE3 -0.15 0.01 -0.17 -0.04 7.59 7.24 2k6hA4 TRP 91 HZ2 -0.11 0.19 -0.08 -0.04 7.44 7.40 2k6hA4 TRP 91 HZ3 -0.15 -0.07 -0.09 -0.04 7.13 6.77 2k6hA4 TRP 91 HH2 -0.10 -0.08 -0.29 -0.04 7.19 6.68 2k6hA4 GLU 92 H 0.19 0.73 0.32 -0.55 8.60 9.29 2k6hA4 GLU 92 HA 0.29 0.24 0.84 -0.75 4.29 4.90 2k6hA4 GLU 92 HB2 0.17 0.04 -0.14 -0.04 2.09 2.12 2k6hA4 GLU 92 HB3 0.24 -0.13 -0.10 -0.04 1.99 1.97 2k6hA4 GLU 92 HG2 0.24 0.14 -0.33 -0.04 2.34 2.35 2k6hA4 GLU 92 HG3 0.18 0.02 -0.09 -0.04 2.34 2.41 2k6hA4 PHE 93 H 0.52 0.69 0.28 -0.55 8.34 9.27 2k6hA4 PHE 93 HA 0.23 -0.03 0.67 -0.75 4.62 4.75 2k6hA4 PHE 93 HB2 0.28 0.11 0.28 -0.04 3.15 3.77 2k6hA4 PHE 93 HB3 0.26 0.02 0.11 -0.04 3.06 3.41 2k6hA4 PHE 93 HD2 0.25 0.07 -0.03 -0.04 7.28 7.53 2k6hA4 PHE 93 HE2 0.16 -0.07 -0.07 -0.04 7.38 7.36 2k6hA4 PHE 93 HZ 0.08 -0.07 -0.08 -0.04 7.32 7.21 2k6hA4 GLY 94 H 0.22 0.25 0.23 -0.55 8.43 8.58 2k6hA4 GLY 94 HA2 0.11 0.08 0.25 -0.51 4.01 3.94 2k6hA4 GLY 94 HA3 0.13 0.13 0.30 -0.51 4.01 4.07 2k6hA4 LYS 95 H -0.13 0.42 0.10 -0.55 8.42 8.26 2k6hA4 LYS 95 HA -0.49 -0.00 0.44 -0.75 4.32 3.52 2k6hA4 LYS 95 HB2 -0.72 -0.05 0.15 -0.04 1.87 1.21 2k6hA4 LYS 95 HB3 -0.30 0.11 -0.09 -0.04 1.79 1.48 2k6hA4 LYS 95 HG2 -0.22 -0.07 -0.10 -0.04 1.46 1.03 2k6hA4 LYS 95 HG3 -0.37 0.07 -0.24 -0.04 1.46 0.89 2k6hA4 LYS 95 HD2 -0.40 -0.02 0.00 -0.04 1.69 1.23 2k6hA4 LYS 95 HD3 -0.39 0.16 0.01 -0.04 1.68 1.42 2k6hA4 LYS 95 HE2 -0.15 -0.03 -0.04 -0.04 2.99 2.73 2k6hA4 LYS 95 HE3 -0.19 0.02 -0.04 -0.04 2.99 2.73 2k6hA4 ASP 96 H -2.39 0.11 0.07 -0.55 8.40 5.65 2k6hA4 ASP 96 HA -0.88 -0.03 0.35 -0.75 4.63 3.32 2k6hA4 ASP 96 HB2 -0.62 -0.01 0.10 -0.04 2.71 2.14 2k6hA4 ASP 96 HB3 -0.43 0.04 -0.02 -0.04 2.70 2.24 2k6hA4 GLY 97 H -0.19 -0.03 -0.05 -0.55 8.43 7.61 2k6hA4 GLY 97 HA2 0.03 -0.02 0.34 -0.51 4.01 3.85 2k6hA4 GLY 97 HA3 -0.07 0.20 0.84 -0.51 4.01 4.47 2k6hA4 ASP 98 H 0.22 0.04 0.10 -0.55 8.40 8.21 2k6hA4 ASP 98 HA 0.18 -0.02 0.38 -0.75 4.63 4.42 2k6hA4 ASP 98 HB2 0.11 0.13 0.01 -0.04 2.71 2.92 2k6hA4 ASP 98 HB3 0.29 -0.09 0.05 -0.04 2.70 2.90 2k6hA4 THR 99 H 0.03 0.06 0.10 -0.55 8.28 7.92 2k6hA4 THR 99 HA -0.08 0.17 0.66 -0.75 4.39 4.38 2k6hA4 THR 99 HB -0.30 -0.07 0.15 -0.04 4.32 4.06 2k6hA4 THR 99 HG23 -0.06 0.03 -0.01 -0.04 1.22 1.15 2k6hA4 HIS 100 H -0.46 0.10 0.11 -0.55 8.41 7.62 2k6hA4 HIS 100 HA -0.09 0.26 0.56 -0.75 4.63 4.61 2k6hA4 HIS 100 HB2 -0.10 0.07 0.11 -0.04 3.26 3.30 2k6hA4 HIS 100 HB3 -0.06 -0.02 0.07 -0.04 3.20 3.14 2k6hA4 HIS 100 HD2 -0.16 -0.01 -0.32 -0.04 6.97 6.44 2k6hA4 HIS 100 HE1 -0.05 -0.04 0.02 -0.04 7.75 7.64 2k6hA4 LEU 101 H -0.20 -0.07 -0.42 -0.55 8.37 7.14 2k6hA4 LEU 101 HA -0.17 0.10 0.60 -0.75 4.35 4.12 2k6hA4 LEU 101 HB2 -0.03 -0.00 -0.04 -0.04 1.64 1.52 2k6hA4 LEU 101 HB3 0.04 -0.02 -0.03 -0.04 1.64 1.60 2k6hA4 LEU 101 HG -0.04 -0.00 0.01 -0.04 1.64 1.57 2k6hA4 LEU 101 HD13 -0.33 0.02 0.01 -0.04 0.93 0.59 2k6hA4 LEU 101 HD23 -0.25 0.00 -0.02 -0.04 0.89 0.58 2k6hA4 LEU 102 H 0.15 0.10 0.03 -0.55 8.37 8.10 2k6hA4 LEU 102 HA 0.20 -0.03 0.21 -0.75 4.35 3.97 2k6hA4 LEU 102 HB2 -0.23 0.32 0.07 -0.04 1.64 1.76 2k6hA4 LEU 102 HB3 -0.68 -0.05 0.04 -0.04 1.64 0.91 2k6hA4 LEU 102 HG 0.21 -0.04 -0.26 -0.04 1.64 1.51 2k6hA4 LEU 102 HD13 0.35 -0.02 -0.19 -0.04 0.93 1.03 2k6hA4 LEU 102 HD23 0.22 0.01 -0.44 -0.04 0.89 0.65 2k6hA4 GLY 103 H -0.15 0.26 -0.91 -0.55 8.43 7.08 2k6hA4 GLY 103 HA2 -0.13 -0.01 0.22 -0.51 4.01 3.58 2k6hA4 GLY 103 HA3 -0.22 -0.05 0.55 -0.51 4.01 3.78 2k6hA4 ASP 104 H -0.70 0.15 0.06 -0.55 8.40 7.36 2k6hA4 ASP 104 HA -0.18 0.16 0.67 -0.75 4.63 4.53 2k6hA4 ASP 104 HB2 -0.21 -0.00 0.13 -0.04 2.71 2.58 2k6hA4 ASP 104 HB3 -0.43 0.01 -0.04 -0.04 2.70 2.19 2k6hA4 ASN 105 H -0.08 0.03 0.08 -0.55 8.53 8.02 2k6hA4 ASN 105 HA -0.06 0.19 0.20 -0.75 4.76 4.33 2k6hA4 ASN 105 HB2 0.01 -0.08 0.15 -0.04 2.88 2.92 2k6hA4 ASN 105 HB3 0.00 0.05 0.01 -0.04 2.79 2.81 2k6hA4 ASN 105 HD21 0.01 0.06 -0.06 -0.04 7.03 7.00 2k6hA4 ASN 105 HD22 0.01 -0.04 -0.04 -0.04 7.74 7.63 2k6hA4 PRO 106 HA 0.13 0.05 0.60 -0.51 4.44 4.72 2k6hA4 PRO 106 HB2 0.07 0.02 -0.24 -0.04 2.28 2.09 2k6hA4 PRO 106 HB3 0.08 -0.01 -0.14 -0.04 2.02 1.91 2k6hA4 PRO 106 HG2 0.07 -0.18 -0.15 -0.04 2.03 1.73 2k6hA4 PRO 106 HG3 0.04 0.04 -0.13 -0.04 2.03 1.93 2k6hA4 PRO 106 HD2 -0.01 0.02 0.14 -0.04 3.68 3.79 2k6hA4 PRO 106 HD3 -0.11 0.51 0.13 -0.04 3.65 4.14 2k6hA4 ARG 107 H -0.27 0.73 0.33 -0.55 8.46 8.70 2k6hA4 ARG 107 HA -0.31 0.07 0.82 -0.75 4.34 4.16 2k6hA4 ARG 107 HB2 -0.77 0.07 0.14 -0.04 1.90 1.29 2k6hA4 ARG 107 HB3 -0.37 0.04 0.05 -0.04 1.80 1.48 2k6hA4 ARG 107 HG2 -0.36 -0.03 0.08 -0.04 1.67 1.32 2k6hA4 ARG 107 HG3 -0.36 0.03 -0.03 -0.04 1.67 1.27 2k6hA4 ARG 107 HD2 -0.58 0.03 0.01 -0.04 3.22 2.65 2k6hA4 ARG 107 HD3 -0.26 -0.04 0.04 -0.04 3.22 2.91 2k6hA4 TRP 108 H -0.77 0.09 0.09 -0.55 7.97 6.83 2k6hA4 TRP 108 HA 0.09 0.19 0.73 -0.75 4.62 4.87 2k6hA4 TRP 108 HB2 0.03 0.11 -0.33 -0.04 3.23 3.00 2k6hA4 TRP 108 HB3 0.04 0.05 -0.28 -0.04 3.23 3.00 2k6hA4 TRP 108 HD1 0.00 0.08 -0.13 -0.04 7.22 7.13 2k6hA4 TRP 108 HE1 -0.00 0.05 0.05 -0.04 10.20 10.25 2k6hA4 TRP 108 HE3 0.01 0.07 -0.30 -0.04 7.59 7.33 2k6hA4 TRP 108 HZ2 0.00 0.05 0.05 -0.04 7.44 7.50 2k6hA4 TRP 108 HZ3 -0.01 0.06 -0.03 -0.04 7.13 7.11 2k6hA4 TRP 108 HH2 0.00 0.05 0.03 -0.04 7.19 7.23 2k6hA4 LEU 109 H 0.31 0.50 0.31 -0.55 8.37 8.95 2k6hA4 LEU 109 HA 0.20 0.11 0.59 -0.75 4.35 4.49 2k6hA4 LEU 109 HB2 0.06 -0.03 0.14 -0.04 1.64 1.77 2k6hA4 LEU 109 HB3 0.04 0.01 0.08 -0.04 1.64 1.73 2k6hA4 LEU 109 HG 0.13 0.04 -0.19 -0.04 1.64 1.57 2k6hA4 LEU 109 HD13 -0.30 -0.01 -0.14 -0.04 0.93 0.44 2k6hA4 LEU 109 HD23 -0.04 0.00 -0.05 -0.04 0.89 0.76 2k6hA4 GLY 110 H 0.34 0.55 0.15 -0.55 8.43 8.92 2k6hA4 GLY 110 HA2 0.07 -0.11 0.37 -0.51 4.01 3.83 2k6hA4 GLY 110 HA3 0.23 0.14 0.52 -0.51 4.01 4.39 2k6hA4 PHE 111 H 0.23 0.36 -0.44 -0.55 8.34 7.94 2k6hA4 PHE 111 HA 0.07 0.06 0.56 -0.75 4.62 4.55 2k6hA4 PHE 111 HB2 0.06 0.09 0.01 -0.04 3.15 3.26 2k6hA4 PHE 111 HB3 0.05 -0.06 -0.03 -0.04 3.06 2.97 2k6hA4 PHE 111 HD2 0.05 -0.03 -0.09 -0.04 7.28 7.17 2k6hA4 PHE 111 HE2 0.03 -0.02 -0.04 -0.04 7.38 7.30 2k6hA4 PHE 111 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.25 2k6hA4 GLY 112 H 0.22 0.16 -0.14 -0.55 8.43 8.13 2k6hA4 GLY 112 HA2 0.28 0.08 0.47 -0.51 4.01 4.33 2k6hA4 GLY 112 HA3 0.36 0.05 0.28 -0.51 4.01 4.19 2k6hA4 GLY 113 H 0.20 0.09 -0.00 -0.55 8.43 8.17 2k6hA4 GLY 113 HA2 0.12 0.23 0.72 -0.51 4.01 4.57 2k6hA4 GLY 113 HA3 0.10 -0.04 0.37 -0.51 4.01 3.93 2k6hA4 ARG 114 H 0.07 0.16 0.22 -0.55 8.46 8.35 2k6hA4 ARG 114 HA 0.13 0.22 0.58 -0.75 4.34 4.52 2k6hA4 ARG 114 HB2 0.17 -0.03 0.19 -0.04 1.90 2.19 2k6hA4 ARG 114 HB3 0.08 0.25 -0.13 -0.04 1.80 1.95 2k6hA4 ARG 114 HG2 -0.15 -0.27 -0.08 -0.04 1.67 1.13 2k6hA4 ARG 114 HG3 0.04 0.15 -0.01 -0.04 1.67 1.80 2k6hA4 ARG 114 HD2 -0.01 -0.17 -0.01 -0.04 3.22 3.00 2k6hA4 ARG 114 HD3 -0.04 0.07 -0.04 -0.04 3.22 3.17 2k6hA4 TYR 115 H 0.31 0.27 0.14 -0.55 8.29 8.47 2k6hA4 TYR 115 HA 0.03 0.08 0.29 -0.75 4.56 4.20 2k6hA4 TYR 115 HB2 0.01 -0.07 0.02 -0.04 3.06 2.99 2k6hA4 TYR 115 HB3 0.01 0.05 0.15 -0.04 2.98 3.15 2k6hA4 TYR 115 HD2 0.01 -0.08 -0.11 -0.04 7.15 6.93 2k6hA4 TYR 115 HE2 0.01 0.13 -0.06 -0.04 6.85 6.90 2k6hA4 GLN 116 H -0.71 0.11 -0.30 -0.55 8.47 7.02 2k6hA4 GLN 116 HA -0.40 0.19 0.45 -0.75 4.36 3.85 2k6hA4 GLN 116 HB2 -0.61 0.04 0.08 -0.04 2.15 1.61 2k6hA4 GLN 116 HB3 -0.23 -0.03 0.02 -0.04 2.02 1.74 2k6hA4 GLN 116 HG2 -0.12 0.03 -0.08 -0.04 2.40 2.19 2k6hA4 GLN 116 HG3 -0.19 0.00 0.06 -0.04 2.39 2.22 2k6hA4 GLN 116 HE21 -0.07 -0.02 -0.05 -0.04 6.97 6.80 2k6hA4 GLN 116 HE22 -0.05 0.03 -0.02 -0.04 7.69 7.61 2k6hA4 ASP 117 H -0.07 0.43 -0.15 -0.55 8.40 8.06 2k6hA4 ASP 117 HA -0.04 0.12 0.50 -0.75 4.63 4.46 2k6hA4 ASP 117 HB2 0.04 -0.11 0.11 -0.04 2.71 2.71 2k6hA4 ASP 117 HB3 0.05 0.04 0.07 -0.04 2.70 2.82 2k6hA4 LEU 118 H 0.01 0.11 -0.23 -0.55 8.37 7.71 2k6hA4 LEU 118 HA 0.01 0.12 0.42 -0.75 4.35 4.14 2k6hA4 LEU 118 HB2 0.07 -0.03 0.14 -0.04 1.64 1.79 2k6hA4 LEU 118 HB3 0.04 0.03 -0.07 -0.04 1.64 1.60 2k6hA4 LEU 118 HG 0.08 -0.05 -0.11 -0.04 1.64 1.52 2k6hA4 LEU 118 HD13 0.08 -0.02 -0.07 -0.04 0.93 0.87 2k6hA4 LEU 118 HD23 0.05 0.02 -0.14 -0.04 0.89 0.78 2k6hA4 ILE 119 H 0.03 0.36 0.05 -0.55 8.25 8.14 2k6hA4 ILE 119 HA 0.00 0.24 0.74 -0.75 4.18 4.42 2k6hA4 ILE 119 HB 0.03 -0.01 0.09 -0.04 1.89 1.96 2k6hA4 ILE 119 HG12 0.10 -0.15 -0.38 -0.04 1.49 1.02 2k6hA4 ILE 119 HG13 0.06 0.06 -0.11 -0.04 1.21 1.18 2k6hA4 ILE 119 HG23 0.02 0.02 -0.23 -0.04 0.93 0.71 2k6hA4 ILE 119 HD13 0.13 0.02 -0.22 -0.04 0.88 0.77 2k6hA4 GLY 120 H -0.04 0.20 -0.01 -0.55 8.43 8.03 2k6hA4 GLY 120 HA2 -0.09 0.11 0.42 -0.51 4.01 3.94 2k6hA4 GLY 120 HA3 -0.02 0.09 0.57 -0.51 4.01 4.13 2k6hA4 ASN 121 H 0.04 0.31 0.21 -0.55 8.53 8.53 2k6hA4 ASN 121 HA 0.13 0.10 0.17 -0.75 4.76 4.40 2k6hA4 ASN 121 HB2 0.04 0.01 0.07 -0.04 2.88 2.95 2k6hA4 ASN 121 HB3 0.04 0.01 0.10 -0.04 2.79 2.90 2k6hA4 ASN 121 HD21 0.05 -0.01 -0.01 -0.04 7.03 7.02 2k6hA4 ASN 121 HD22 0.05 0.01 -0.02 -0.04 7.74 7.74 2k6hA4 LYS 122 H 0.09 0.15 -0.10 -0.55 8.42 8.01 2k6hA4 LYS 122 HA 0.04 0.06 0.21 -0.75 4.32 3.88 2k6hA4 LYS 122 HB2 0.05 0.00 0.07 -0.04 1.87 1.95 2k6hA4 LYS 122 HB3 0.03 0.09 -0.05 -0.04 1.79 1.81 2k6hA4 LYS 122 HG2 0.02 0.02 0.00 -0.04 1.46 1.46 2k6hA4 LYS 122 HG3 0.02 -0.00 0.02 -0.04 1.46 1.46 2k6hA4 LYS 122 HD2 0.03 0.02 0.04 -0.04 1.69 1.73 2k6hA4 LYS 122 HD3 0.02 0.03 0.01 -0.04 1.68 1.69 2k6hA4 LYS 122 HE2 0.04 -0.11 -0.17 -0.04 2.99 2.71 2k6hA4 LYS 122 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 2k6hA4 GLY 123 H 0.16 0.05 -0.25 -0.55 8.43 7.85 2k6hA4 GLY 123 HA2 -0.27 0.01 0.25 -0.51 4.01 3.49 2k6hA4 GLY 123 HA3 -0.17 0.18 0.73 -0.51 4.01 4.25 2k6hA4 LEU 124 H -0.11 0.18 0.09 -0.55 8.37 7.98 2k6hA4 LEU 124 HA 0.03 0.13 0.35 -0.75 4.35 4.11 2k6hA4 LEU 124 HB2 0.02 0.09 0.08 -0.04 1.64 1.80 2k6hA4 LEU 124 HB3 0.08 -0.06 0.08 -0.04 1.64 1.70 2k6hA4 LEU 124 HG -0.08 -0.08 0.06 -0.04 1.64 1.50 2k6hA4 LEU 124 HD13 -0.05 0.03 -0.22 -0.04 0.93 0.65 2k6hA4 LEU 124 HD23 0.03 0.01 0.01 -0.04 0.89 0.90 2k6hA4 GLU 125 H -0.06 0.05 -0.62 -0.55 8.60 7.43 2k6hA4 GLU 125 HA -0.04 0.06 0.17 -0.75 4.29 3.73 2k6hA4 GLU 125 HB2 -0.04 0.15 -0.45 -0.04 2.09 1.71 2k6hA4 GLU 125 HB3 -0.06 -0.06 -0.36 -0.04 1.99 1.46 2k6hA4 GLU 125 HG2 -0.05 -0.08 -0.17 -0.04 2.34 2.00 2k6hA4 GLU 125 HG3 -0.03 0.04 -0.24 -0.04 2.34 2.07 2k6hA4 THR 126 H -0.01 0.12 -0.55 -0.55 8.28 7.30 2k6hA4 THR 126 HA -0.01 0.06 0.29 -0.75 4.39 3.98 2k6hA4 THR 126 HB 0.00 0.01 -0.03 -0.04 4.32 4.26 2k6hA4 THR 126 HG23 0.00 -0.00 -0.05 -0.04 1.22 1.13 2k6hA4 VAL 127 H -0.00 0.28 -0.38 -0.55 8.24 7.59 2k6hA4 VAL 127 HA 0.00 0.02 0.36 -0.75 4.13 3.75 2k6hA4 VAL 127 HB 0.00 -0.07 0.05 -0.04 2.12 2.07 2k6hA4 VAL 127 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.86 2k6hA4 VAL 127 HG23 0.00 0.01 0.02 -0.04 0.95 0.95 2k6hA4 THR 128 H 0.00 0.06 0.17 -0.55 8.28 7.96 2k6hA4 THR 128 HA 0.01 0.19 0.59 -0.75 4.39 4.42 2k6hA4 THR 128 HB 0.01 -0.06 0.00 -0.04 4.32 4.23 2k6hA4 THR 128 HG23 0.02 0.00 -0.13 -0.04 1.22 1.07 2k6hA4 MET 129 H 0.02 0.69 0.39 -0.55 8.47 9.02 2k6hA4 MET 129 HA 0.02 0.10 0.70 -0.75 4.52 4.59 2k6hA4 MET 129 HB2 0.01 0.03 0.04 -0.04 2.15 2.19 2k6hA4 MET 129 HB3 -0.00 -0.05 -0.01 -0.04 2.03 1.93 2k6hA4 MET 129 HG2 -0.03 0.03 -0.10 -0.04 2.63 2.48 2k6hA4 MET 129 HG3 -0.01 0.08 -0.38 -0.04 2.56 2.20 2k6hA4 MET 129 HE3 -0.02 -0.01 -0.18 -0.04 2.10 1.85 2k6hA4 GLY 130 H 0.09 0.27 0.12 -0.55 8.43 8.36 2k6hA4 GLY 130 HA2 0.14 0.10 0.08 -0.51 4.01 3.83 2k6hA4 GLY 130 HA3 0.07 0.18 0.38 -0.51 4.01 4.14 2k6hA4 ARG 131 H 0.03 0.42 0.08 -0.55 8.46 8.44 2k6hA4 ARG 131 HA 0.20 0.06 0.33 -0.75 4.34 4.17 2k6hA4 ARG 131 HB2 -0.25 0.01 0.12 -0.04 1.90 1.74 2k6hA4 ARG 131 HB3 -0.56 0.19 0.25 -0.04 1.80 1.64 2k6hA4 ARG 131 HG2 -0.12 0.17 0.15 -0.04 1.67 1.82 2k6hA4 ARG 131 HG3 -0.10 -0.22 0.16 -0.04 1.67 1.47 2k6hA4 ARG 131 HD2 -0.16 -0.02 0.13 -0.04 3.22 3.14 2k6hA4 ARG 131 HD3 -0.20 -0.09 0.09 -0.04 3.22 2.98 2k6hA4 ALA 132 H -0.01 0.27 0.00 -0.55 8.40 8.11 2k6hA4 ALA 132 HA -0.00 0.05 0.37 -0.75 4.34 4.01 2k6hA4 ALA 132 HB3 -0.00 0.05 0.08 -0.04 1.41 1.49 2k6hA4 GLU 133 H 0.04 0.12 -0.43 -0.55 8.60 7.79 2k6hA4 GLU 133 HA 0.02 0.04 0.31 -0.75 4.29 3.91 2k6hA4 GLU 133 HB2 0.04 0.04 -0.09 -0.04 2.09 2.04 2k6hA4 GLU 133 HB3 0.05 -0.01 -0.08 -0.04 1.99 1.91 2k6hA4 GLU 133 HG2 0.02 0.03 -0.34 -0.04 2.34 2.02 2k6hA4 GLU 133 HG3 0.02 0.03 -0.08 -0.04 2.34 2.27 2k6hA4 MET 134 H 0.09 0.57 -0.19 -0.55 8.47 8.38 2k6hA4 MET 134 HA 0.05 0.02 0.53 -0.75 4.52 4.37 2k6hA4 MET 134 HB2 0.19 0.11 0.11 -0.04 2.15 2.52 2k6hA4 MET 134 HB3 0.17 0.06 0.08 -0.04 2.03 2.31 2k6hA4 MET 134 HG2 0.07 -0.03 0.01 -0.04 2.63 2.64 2k6hA4 MET 134 HG3 0.18 0.02 -0.02 -0.04 2.56 2.69 2k6hA4 MET 134 HE3 0.02 0.00 -0.04 -0.04 2.10 2.05 2k6hA4 THR 135 H 0.06 0.53 -0.00 -0.55 8.28 8.31 2k6hA4 THR 135 HA 0.02 -0.04 0.32 -0.75 4.39 3.93 2k6hA4 THR 135 HB 0.01 0.12 0.19 -0.04 4.32 4.59 2k6hA4 THR 135 HG23 -0.00 -0.03 -0.01 -0.04 1.22 1.14 2k6hA4 ARG 136 H 0.01 0.67 -0.11 -0.55 8.46 8.48 2k6hA4 ARG 136 HA -0.00 -0.02 0.39 -0.75 4.34 3.95 2k6hA4 ARG 136 HB2 0.01 0.11 0.14 -0.04 1.90 2.12 2k6hA4 ARG 136 HB3 0.00 -0.03 -0.02 -0.04 1.80 1.71 2k6hA4 ARG 136 HG2 0.00 -0.04 0.01 -0.04 1.67 1.60 2k6hA4 ARG 136 HG3 0.00 0.02 0.04 -0.04 1.67 1.69 2k6hA4 ARG 136 HD2 0.01 -0.03 -0.07 -0.04 3.22 3.09 2k6hA4 ARG 136 HD3 0.01 -0.02 -0.28 -0.04 3.22 2.89 2k6hA4 ALA 137 H 0.01 0.50 -0.24 -0.55 8.40 8.12 2k6hA4 ALA 137 HA -0.01 -0.04 0.28 -0.75 4.34 3.81 2k6hA4 ALA 137 HB3 -0.01 0.05 0.17 -0.04 1.41 1.58 2k6hA4 VAL 138 H -0.01 0.72 -0.01 -0.55 8.24 8.39 2k6hA4 VAL 138 HA -0.05 0.03 0.30 -0.75 4.13 3.66 2k6hA4 VAL 138 HB -0.02 -0.01 0.00 -0.04 2.12 2.05 2k6hA4 VAL 138 HG13 0.00 0.03 -0.08 -0.04 0.97 0.88 2k6hA4 VAL 138 HG23 -0.03 -0.01 -0.22 -0.04 0.95 0.65 2k6hA4 ASN 139 H -0.01 0.55 -0.22 -0.55 8.53 8.31 2k6hA4 ASN 139 HA -0.01 -0.02 0.31 -0.75 4.76 4.28 2k6hA4 ASN 139 HB2 -0.01 0.17 0.17 -0.04 2.88 3.17 2k6hA4 ASN 139 HB3 -0.01 -0.04 -0.03 -0.04 2.79 2.68 2k6hA4 ASN 139 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.93 2k6hA4 ASN 139 HD22 -0.01 -0.11 -0.04 -0.04 7.74 7.54 2k6hA4 ASP 140 H -0.02 0.63 -0.05 -0.55 8.40 8.42 2k6hA4 ASP 140 HA -0.03 0.02 0.37 -0.75 4.63 4.24 2k6hA4 ASP 140 HB2 -0.02 0.16 0.09 -0.04 2.71 2.91 2k6hA4 ASP 140 HB3 -0.03 -0.08 0.00 -0.04 2.70 2.56 2k6hA4 LEU 141 H -0.03 0.49 -0.30 -0.55 8.37 7.98 2k6hA4 LEU 141 HA -0.05 0.02 0.61 -0.75 4.35 4.18 2k6hA4 LEU 141 HB2 -0.06 0.04 -0.01 -0.04 1.64 1.56 2k6hA4 LEU 141 HB3 -0.06 0.07 0.00 -0.04 1.64 1.61 2k6hA4 LEU 141 HG 0.05 0.03 -0.11 -0.04 1.64 1.57 2k6hA4 LEU 141 HD13 -0.00 -0.03 0.03 -0.04 0.93 0.89 2k6hA4 LEU 141 HD23 -0.37 -0.01 -0.12 -0.04 0.89 0.34 2k6hA4 ALA 142 H -0.02 0.48 -0.19 -0.55 8.40 8.12 2k6hA4 ALA 142 HA 0.05 0.07 0.46 -0.75 4.34 4.17 2k6hA4 ALA 142 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2k6hA4 LYS 143 H -0.04 0.23 -0.37 -0.55 8.42 7.69 2k6hA4 LYS 143 HA -0.02 0.07 0.24 -0.75 4.32 3.84 2k6hA4 LYS 143 HB2 -0.03 -0.07 0.10 -0.04 1.87 1.83 2k6hA4 LYS 143 HB3 -0.03 0.06 0.07 -0.04 1.79 1.85 2k6hA4 LYS 143 HG2 -0.06 0.24 -0.04 -0.04 1.46 1.56 2k6hA4 LYS 143 HG3 -0.06 -0.09 -0.23 -0.04 1.46 1.04 2k6hA4 LYS 143 HD2 -0.03 -0.08 -0.00 -0.04 1.69 1.54 2k6hA4 LYS 143 HD3 -0.03 -0.03 0.04 -0.04 1.68 1.62 2k6hA4 LYS 143 HE2 -0.05 0.30 0.07 -0.04 2.99 3.28 2k6hA4 LYS 143 HE3 -0.05 -0.08 -0.01 -0.04 2.99 2.82 2k6hA4 LYS 144 H -0.14 0.23 -0.68 -0.55 8.42 7.27 2k6hA4 LYS 144 HA -0.16 -0.01 0.46 -0.75 4.32 3.86 2k6hA4 LYS 144 HB2 -0.79 0.04 0.10 -0.04 1.87 1.17 2k6hA4 LYS 144 HB3 -0.66 0.00 -0.05 -0.04 1.79 1.04 2k6hA4 LYS 144 HG2 -0.26 -0.07 0.04 -0.04 1.46 1.13 2k6hA4 LYS 144 HG3 -0.27 0.22 0.02 -0.04 1.46 1.38 2k6hA4 LYS 144 HD2 -0.47 -0.09 0.03 -0.04 1.69 1.12 2k6hA4 LYS 144 HD3 -0.28 -0.04 0.06 -0.04 1.68 1.38 2k6hA4 LYS 144 HE2 -2.01 -0.04 -0.05 -0.04 2.99 0.86 2k6hA4 LYS 144 HE3 -0.67 -0.08 -0.02 -0.04 2.99 2.18 2k6hA4 LYS 145 H -0.02 0.34 0.39 -0.55 8.42 8.58 2k6hA4 LYS 145 HA 0.12 0.18 0.75 -0.75 4.32 4.61 2k6hA4 LYS 145 HB2 0.01 0.08 0.16 -0.04 1.87 2.09 2k6hA4 LYS 145 HB3 0.02 -0.07 0.07 -0.04 1.79 1.77 2k6hA4 LYS 145 HG2 0.01 -0.06 0.06 -0.04 1.46 1.43 2k6hA4 LYS 145 HG3 0.03 -0.04 0.11 -0.04 1.46 1.52 2k6hA4 LYS 145 HD2 0.05 0.08 0.13 -0.04 1.69 1.91 2k6hA4 LYS 145 HD3 0.02 0.01 0.04 -0.04 1.68 1.70 2k6hA4 LYS 145 HE2 0.00 -0.09 0.06 -0.04 2.99 2.91 2k6hA4 LYS 145 HE3 0.00 -0.06 0.09 -0.04 2.99 2.99 2k6hA4 LYS 146 H 0.01 0.19 0.03 -0.55 8.42 8.09 2k6hA4 LYS 146 HA 0.20 0.14 0.54 -0.75 4.32 4.44 2k6hA4 LYS 146 HB2 0.04 0.06 -0.16 -0.04 1.87 1.76 2k6hA4 LYS 146 HB3 0.02 -0.04 -0.10 -0.04 1.79 1.62 2k6hA4 LYS 146 HG2 0.03 0.16 -0.05 -0.04 1.46 1.55 2k6hA4 LYS 146 HG3 0.04 -0.00 0.08 -0.04 1.46 1.54 2k6hA4 LYS 146 HD2 0.01 0.00 -0.02 -0.04 1.69 1.65 2k6hA4 LYS 146 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 2k6hA4 LYS 146 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2k6hA4 LYS 146 HE3 0.01 0.05 0.03 -0.04 2.99 3.03 2k6hA4 MET 147 H 0.11 0.15 0.08 -0.55 8.47 8.26 2k6hA4 MET 147 HA -0.13 0.09 0.68 -0.75 4.52 4.41 2k6hA4 MET 147 HB2 0.03 0.00 0.04 -0.04 2.15 2.17 2k6hA4 MET 147 HB3 0.08 0.08 0.11 -0.04 2.03 2.26 2k6hA4 MET 147 HG2 0.01 -0.04 0.16 -0.04 2.63 2.72 2k6hA4 MET 147 HG3 -0.02 0.01 0.06 -0.04 2.56 2.56 2k6hA4 MET 147 HE3 -0.27 0.01 0.05 -0.04 2.10 1.84 2k6hA4 LEU 148 H -0.08 0.33 0.21 -0.55 8.37 8.27 2k6hA4 LEU 148 HA -0.00 0.09 0.69 -0.75 4.35 4.38 2k6hA4 LEU 148 HB2 -0.02 0.06 -0.15 -0.04 1.64 1.48 2k6hA4 LEU 148 HB3 -0.04 0.04 0.05 -0.04 1.64 1.65 2k6hA4 LEU 148 HG -0.02 -0.04 -0.10 -0.04 1.64 1.45 2k6hA4 LEU 148 HD13 0.00 -0.02 0.08 -0.04 0.93 0.95 2k6hA4 LEU 148 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.83 2k6hA4 GLU 149 H 0.00 0.16 0.12 -0.55 8.60 8.34 2k6hA4 GLU 149 HA 0.01 0.07 0.35 -0.75 4.29 3.96 2k6hA4 GLU 149 HB2 -0.01 -0.07 0.20 -0.04 2.09 2.17 2k6hA4 GLU 149 HB3 -0.01 0.08 0.13 -0.04 1.99 2.16 2k6hA4 GLU 149 HG2 -0.02 0.07 -0.34 -0.04 2.34 2.00 2k6hA4 GLU 149 HG3 -0.02 -0.11 0.17 -0.04 2.34 2.33 2k6hA4 PRO 150 HA 0.01 0.11 0.28 -0.51 4.44 4.33 2k6hA4 PRO 150 HB2 0.20 0.01 -0.03 -0.04 2.28 2.42 2k6hA4 PRO 150 HB3 0.12 0.19 0.16 -0.04 2.02 2.45 2k6hA4 PRO 150 HG2 0.15 0.07 -0.02 -0.04 2.03 2.19 2k6hA4 PRO 150 HG3 0.05 0.02 -0.11 -0.04 2.03 1.94 2k6hA4 PRO 150 HD2 0.08 0.11 0.04 -0.04 3.68 3.87 2k6hA4 PRO 150 HD3 0.04 0.00 -0.17 -0.04 3.65 3.48 2k6hA4 GLN 151 H -0.00 0.00 -0.67 -0.55 8.47 7.25 2k6hA4 GLN 151 HA -0.07 0.21 0.75 -0.75 4.36 4.49 2k6hA4 GLN 151 HB2 -0.06 -0.05 -0.03 -0.04 2.15 1.97 2k6hA4 GLN 151 HB3 -0.13 0.07 0.11 -0.04 2.02 2.02 2k6hA4 GLN 151 HG2 -0.40 0.07 -0.10 -0.04 2.40 1.93 2k6hA4 GLN 151 HG3 -0.06 -0.08 -0.19 -0.04 2.39 2.02 2k6hA4 GLN 151 HE21 0.04 -0.02 -0.05 -0.04 6.97 6.90 2k6hA4 GLN 151 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.60 2k6hA4 ALA 152 H -0.02 0.34 -0.08 -0.55 8.40 8.10 2k6hA4 ALA 152 HA -0.02 0.26 0.73 -0.75 4.34 4.56 2k6hA4 ALA 152 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 2k6hA4 ASP 153 H -0.02 0.19 0.18 -0.55 8.40 8.20 2k6hA4 ASP 153 HA -0.01 0.07 0.29 -0.75 4.63 4.22 2k6hA4 ASP 153 HB2 -0.02 0.01 0.15 -0.04 2.71 2.81 2k6hA4 ASP 153 HB3 -0.02 0.04 0.16 -0.04 2.70 2.84 2k6hA4 THR 154 H -0.03 0.16 -0.12 -0.55 8.28 7.74 2k6hA4 THR 154 HA -0.04 0.11 0.29 -0.75 4.39 3.99 2k6hA4 THR 154 HB -0.05 0.05 0.00 -0.04 4.32 4.28 2k6hA4 THR 154 HG23 -0.08 0.02 0.06 -0.04 1.22 1.18 2k6hA4 LYS 155 H -0.01 0.20 -0.46 -0.55 8.42 7.59 2k6hA4 LYS 155 HA 0.02 0.02 0.30 -0.75 4.32 3.91 2k6hA4 LYS 155 HB2 0.00 0.23 -0.04 -0.04 1.87 2.02 2k6hA4 LYS 155 HB3 0.03 -0.08 -0.11 -0.04 1.79 1.59 2k6hA4 LYS 155 HG2 0.01 0.05 -0.17 -0.04 1.46 1.31 2k6hA4 LYS 155 HG3 0.01 0.04 -0.08 -0.04 1.46 1.38 2k6hA4 LYS 155 HD2 0.07 -0.14 -0.04 -0.04 1.69 1.54 2k6hA4 LYS 155 HD3 0.04 0.01 -0.06 -0.04 1.68 1.62 2k6hA4 LYS 155 HE2 0.09 -0.18 -0.13 -0.04 2.99 2.73 2k6hA4 LYS 155 HE3 0.12 0.18 -0.04 -0.04 2.99 3.21 2k6hA4 SER 156 H 0.00 0.36 -0.14 -0.55 8.46 8.14 2k6hA4 SER 156 HA 0.01 -0.02 0.28 -0.75 4.49 4.01 2k6hA4 SER 156 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 2k6hA4 SER 156 HB3 -0.00 0.11 0.12 -0.04 3.93 4.12 2k6hA4 LYS 157 H -0.01 0.46 -0.24 -0.55 8.42 8.08 2k6hA4 LYS 157 HA -0.02 -0.01 0.43 -0.75 4.32 3.97 2k6hA4 LYS 157 HB2 -0.03 0.12 0.07 -0.04 1.87 2.00 2k6hA4 LYS 157 HB3 -0.04 0.05 -0.03 -0.04 1.79 1.73 2k6hA4 LYS 157 HG2 -0.03 -0.02 -0.20 -0.04 1.46 1.18 2k6hA4 LYS 157 HG3 -0.02 0.05 0.04 -0.04 1.46 1.48 2k6hA4 LYS 157 HD2 -0.01 -0.08 -0.16 -0.04 1.69 1.40 2k6hA4 LYS 157 HD3 -0.02 0.17 -0.02 -0.04 1.68 1.78 2k6hA4 LYS 157 HE2 -0.02 0.00 -0.07 -0.04 2.99 2.87 2k6hA4 LYS 157 HE3 -0.01 -0.01 -0.17 -0.04 2.99 2.76 2k6hA4 LEU 158 H -0.01 0.73 0.02 -0.55 8.37 8.57 2k6hA4 LEU 158 HA -0.05 -0.00 0.27 -0.75 4.35 3.81 2k6hA4 LEU 158 HB2 -0.00 0.09 0.09 -0.04 1.64 1.77 2k6hA4 LEU 158 HB3 0.04 0.01 0.16 -0.04 1.64 1.81 2k6hA4 LEU 158 HG 0.22 -0.07 -0.22 -0.04 1.64 1.53 2k6hA4 LEU 158 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 2k6hA4 LEU 158 HD23 -0.23 0.00 -0.05 -0.04 0.89 0.58 2k6hA4 VAL 159 H 0.05 0.75 -0.02 -0.55 8.24 8.47 2k6hA4 VAL 159 HA 0.11 -0.01 0.26 -0.75 4.13 3.73 2k6hA4 VAL 159 HB 0.06 0.10 0.03 -0.04 2.12 2.28 2k6hA4 VAL 159 HG13 0.08 -0.03 -0.04 -0.04 0.97 0.94 2k6hA4 VAL 159 HG23 0.15 0.02 -0.05 -0.04 0.95 1.02 2k6hA4 LYS 160 H 0.01 0.42 -0.35 -0.55 8.42 7.95 2k6hA4 LYS 160 HA -0.02 -0.02 0.38 -0.75 4.32 3.92 2k6hA4 LYS 160 HB2 -0.01 0.18 0.17 -0.04 1.87 2.17 2k6hA4 LYS 160 HB3 -0.02 0.11 0.16 -0.04 1.79 2.00 2k6hA4 LYS 160 HG2 -0.02 -0.12 -0.06 -0.04 1.46 1.21 2k6hA4 LYS 160 HG3 -0.01 0.05 0.02 -0.04 1.46 1.47 2k6hA4 LYS 160 HD2 -0.00 -0.04 -0.05 -0.04 1.69 1.55 2k6hA4 LYS 160 HD3 0.01 -0.07 -0.02 -0.04 1.68 1.55 2k6hA4 LYS 160 HE2 -0.00 0.04 0.02 -0.04 2.99 3.01 2k6hA4 LYS 160 HE3 0.01 0.04 0.01 -0.04 2.99 3.00 2k6hA4 LEU 161 H -0.04 0.50 -0.14 -0.55 8.37 8.14 2k6hA4 LEU 161 HA -0.08 -0.03 0.37 -0.75 4.35 3.86 2k6hA4 LEU 161 HB2 -0.11 0.19 0.13 -0.04 1.64 1.81 2k6hA4 LEU 161 HB3 -0.13 -0.06 -0.03 -0.04 1.64 1.38 2k6hA4 LEU 161 HG -0.07 -0.07 0.01 -0.04 1.64 1.46 2k6hA4 LEU 161 HD13 -0.05 0.03 -0.07 -0.04 0.93 0.80 2k6hA4 LEU 161 HD23 -0.14 0.00 -0.08 -0.04 0.89 0.63 2k6hA4 VAL 162 H -0.02 0.55 -0.09 -0.55 8.24 8.13 2k6hA4 VAL 162 HA -0.12 -0.05 0.41 -0.75 4.13 3.62 2k6hA4 VAL 162 HB 0.03 0.10 0.08 -0.04 2.12 2.28 2k6hA4 VAL 162 HG13 0.07 0.03 -0.00 -0.04 0.97 1.03 2k6hA4 VAL 162 HG23 -0.40 -0.00 0.05 -0.04 0.95 0.56 2k6hA4 VAL 163 H -0.03 0.69 -0.10 -0.55 8.24 8.26 2k6hA4 VAL 163 HA -0.05 -0.03 0.37 -0.75 4.13 3.67 2k6hA4 VAL 163 HB -0.04 0.16 0.11 -0.04 2.12 2.31 2k6hA4 VAL 163 HG13 -0.07 -0.02 -0.09 -0.04 0.97 0.74 2k6hA4 VAL 163 HG23 -0.00 -0.02 0.01 -0.04 0.95 0.90 2k6hA4 MET 164 H -0.09 0.59 -0.20 -0.55 8.47 8.21 2k6hA4 MET 164 HA -0.19 0.02 0.32 -0.75 4.52 3.92 2k6hA4 MET 164 HB2 -0.12 0.07 0.08 -0.04 2.15 2.14 2k6hA4 MET 164 HB3 -0.14 -0.00 0.18 -0.04 2.03 2.02 2k6hA4 MET 164 HG2 -0.48 -0.00 -0.22 -0.04 2.63 1.89 2k6hA4 MET 164 HG3 -0.33 -0.05 -0.02 -0.04 2.56 2.12 2k6hA4 MET 164 HE3 -0.02 -0.01 -0.04 -0.04 2.10 2.00 2k6hA4 VAL 165 H -0.15 0.65 0.09 -0.55 8.24 8.28 2k6hA4 VAL 165 HA -0.23 0.07 0.36 -0.75 4.13 3.58 2k6hA4 VAL 165 HB -0.12 0.04 0.09 -0.04 2.12 2.08 2k6hA4 VAL 165 HG13 -0.11 -0.01 -0.13 -0.04 0.97 0.68 2k6hA4 VAL 165 HG23 -0.17 -0.00 -0.01 -0.04 0.95 0.74 2k6hA4 CYS 166 H -0.12 0.26 0.06 -0.55 8.50 8.16 2k6hA4 CYS 166 HA -0.09 0.04 0.17 -0.75 4.58 3.95 2k6hA4 CYS 166 HB2 -0.18 -0.06 0.10 -0.04 2.97 2.78 2k6hA4 CYS 166 HB3 -0.17 0.14 0.23 -0.04 2.97 3.13 2k6hA4 GLU 167 H -0.08 0.66 0.07 -0.55 8.60 8.70 2k6hA4 GLU 167 HA -0.03 0.08 0.46 -0.75 4.29 4.04 2k6hA4 GLU 167 HB2 -0.06 0.27 0.19 -0.04 2.09 2.45 2k6hA4 GLU 167 HB3 -0.03 -0.08 0.12 -0.04 1.99 1.96 2k6hA4 GLU 167 HG2 -0.01 0.04 -0.05 -0.04 2.34 2.28 2k6hA4 GLU 167 HG3 -0.05 -0.08 0.00 -0.04 2.34 2.17 2k6hA4 GLY 168 H -0.08 0.23 -0.66 -0.55 8.43 7.37 2k6hA4 GLY 168 HA2 -0.01 -0.01 0.39 -0.51 4.01 3.87 2k6hA4 GLY 168 HA3 -0.10 0.17 0.28 -0.51 4.01 3.86 2k6hA4 LEU 169 H -0.05 0.44 -0.45 -0.55 8.37 7.76 2k6hA4 LEU 169 HA -0.00 0.00 0.52 -0.75 4.35 4.11 2k6hA4 LEU 169 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.63 2k6hA4 LEU 169 HB3 -0.06 0.17 0.08 -0.04 1.64 1.79 2k6hA4 LEU 169 HG -0.02 0.03 -0.10 -0.04 1.64 1.52 2k6hA4 LEU 169 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.87 2k6hA4 LEU 169 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.73 2k6hA4 ARG 170 H -0.09 0.39 -0.14 -0.55 8.46 8.06 2k6hA4 ARG 170 HA -0.11 0.10 0.92 -0.75 4.34 4.50 2k6hA4 ARG 170 HB2 -0.63 0.02 0.13 -0.04 1.90 1.39 2k6hA4 ARG 170 HB3 -0.41 0.02 -0.05 -0.04 1.80 1.32 2k6hA4 ARG 170 HG2 -0.33 0.08 0.20 -0.04 1.67 1.58 2k6hA4 ARG 170 HG3 -0.84 -0.07 0.06 -0.04 1.67 0.78 2k6hA4 ARG 170 HD2 -3.13 -0.06 0.01 -0.04 3.22 0.01 2k6hA4 ARG 170 HD3 -0.80 0.22 0.08 -0.04 3.22 2.68 2k6hA4 PHE 171 H 0.09 0.66 0.20 -0.55 8.34 8.73 2k6hA4 PHE 171 HA 0.04 0.20 1.03 -0.75 4.62 5.13 2k6hA4 PHE 171 HB2 -0.05 0.03 0.13 -0.04 3.15 3.22 2k6hA4 PHE 171 HB3 0.00 -0.19 0.07 -0.04 3.06 2.90 2k6hA4 PHE 171 HD2 -0.06 0.02 0.02 -0.04 7.28 7.23 2k6hA4 PHE 171 HE2 0.00 0.01 -0.01 -0.04 7.38 7.35 2k6hA4 PHE 171 HZ 0.33 -0.02 -0.00 -0.04 7.32 7.58 2k6hA4 ASN 172 H 0.11 0.63 0.27 -0.55 8.53 8.98 2k6hA4 ASN 172 HA 0.06 0.08 0.43 -0.75 4.76 4.57 2k6hA4 ASN 172 HB2 0.08 0.23 0.10 -0.04 2.88 3.24 2k6hA4 ASN 172 HB3 0.06 -0.12 0.04 -0.04 2.79 2.73 2k6hA4 ASN 172 HD21 0.07 0.51 -0.30 -0.04 7.03 7.27 2k6hA4 ASN 172 HD22 0.08 0.05 -0.32 -0.04 7.74 7.51 2k6hA4 THR 173 H 0.14 0.36 -0.04 -0.55 8.28 8.19 2k6hA4 THR 173 HA 0.05 0.06 0.34 -0.75 4.39 4.09 2k6hA4 THR 173 HB 0.08 -0.03 0.06 -0.04 4.32 4.39 2k6hA4 THR 173 HG23 0.04 -0.01 -0.03 -0.04 1.22 1.18 2k6hA4 VAL 174 H 0.07 0.21 -0.18 -0.55 8.24 7.78 2k6hA4 VAL 174 HA -0.04 -0.01 0.35 -0.75 4.13 3.68 2k6hA4 VAL 174 HB -0.09 -0.06 0.04 -0.04 2.12 1.97 2k6hA4 VAL 174 HG13 -0.03 0.09 -0.09 -0.04 0.97 0.90 2k6hA4 VAL 174 HG23 -0.09 -0.01 -0.04 -0.04 0.95 0.77 2k6hA4 SER 175 H 0.00 0.40 -0.18 -0.55 8.46 8.14 2k6hA4 SER 175 HA -0.18 0.05 0.50 -0.75 4.49 4.11 2k6hA4 SER 175 HB2 0.01 -0.13 0.01 -0.04 3.95 3.81 2k6hA4 SER 175 HB3 -0.06 0.03 0.14 -0.04 3.93 3.99 2k6hA4 ARG 176 H 0.03 0.76 -0.04 -0.55 8.46 8.66 2k6hA4 ARG 176 HA 0.06 -0.10 0.34 -0.75 4.34 3.88 2k6hA4 ARG 176 HB2 0.04 0.26 0.16 -0.04 1.90 2.32 2k6hA4 ARG 176 HB3 0.04 -0.00 0.01 -0.04 1.80 1.80 2k6hA4 ARG 176 HG2 0.05 0.02 0.01 -0.04 1.67 1.70 2k6hA4 ARG 176 HG3 0.05 -0.08 0.07 -0.04 1.67 1.67 2k6hA4 ARG 176 HD2 0.07 -0.12 -0.01 -0.04 3.22 3.12 2k6hA4 ARG 176 HD3 0.06 0.12 0.02 -0.04 3.22 3.38 2k6hA4 THR 177 H 0.00 0.53 -0.31 -0.55 8.28 7.95 2k6hA4 THR 177 HA 0.02 0.02 0.40 -0.75 4.39 4.07 2k6hA4 THR 177 HB -0.03 0.11 0.13 -0.04 4.32 4.49 2k6hA4 THR 177 HG23 -0.01 -0.03 -0.16 -0.04 1.22 0.98 2k6hA4 VAL 178 H -0.06 0.61 -0.01 -0.55 8.24 8.23 2k6hA4 VAL 178 HA 0.02 0.02 0.43 -0.75 4.13 3.85 2k6hA4 VAL 178 HB -0.13 0.03 0.06 -0.04 2.12 2.03 2k6hA4 VAL 178 HG13 -0.50 0.05 0.07 -0.04 0.97 0.55 2k6hA4 VAL 178 HG23 -0.03 -0.04 -0.06 -0.04 0.95 0.78 2k6hA4 ASP 179 H 0.04 0.76 -0.14 -0.55 8.40 8.51 2k6hA4 ASP 179 HA 0.32 -0.10 0.46 -0.75 4.63 4.55 2k6hA4 ASP 179 HB2 0.14 0.12 0.04 -0.04 2.71 2.97 2k6hA4 ASP 179 HB3 0.10 0.19 0.19 -0.04 2.70 3.14 2k6hA4 ALA 180 H 0.08 0.64 -0.11 -0.55 8.40 8.47 2k6hA4 ALA 180 HA 0.08 0.02 0.39 -0.75 4.34 4.07 2k6hA4 ALA 180 HB3 0.05 0.02 0.11 -0.04 1.41 1.55 2k6hA4 GLY 181 H 0.13 0.25 -0.92 -0.55 8.43 7.34 2k6hA4 GLY 181 HA2 0.07 0.08 0.72 -0.51 4.01 4.37 2k6hA4 GLY 181 HA3 0.09 0.05 0.26 -0.51 4.01 3.90 2k6hA4 PHE 182 H 0.30 0.69 0.19 -0.55 8.34 8.97 2k6hA4 PHE 182 HA 0.06 -0.13 0.52 -0.75 4.62 4.32 2k6hA4 PHE 182 HB2 0.27 0.01 0.10 -0.04 3.15 3.49 2k6hA4 PHE 182 HB3 0.15 0.04 0.19 -0.04 3.06 3.40 2k6hA4 PHE 182 HD2 0.04 -0.06 -0.10 -0.04 7.28 7.12 2k6hA4 PHE 182 HE2 -0.12 0.04 -0.00 -0.04 7.38 7.26 2k6hA4 PHE 182 HZ -0.23 0.13 -0.13 -0.04 7.32 7.06 2k6hA4 ASN 183 H 0.17 0.29 -0.06 -0.55 8.53 8.38 2k6hA4 ASN 183 HA -0.07 0.15 0.66 -0.75 4.76 4.75 2k6hA4 ASN 183 HB2 0.02 -0.01 0.11 -0.04 2.88 2.96 2k6hA4 ASN 183 HB3 0.09 -0.04 0.05 -0.04 2.79 2.86 2k6hA4 ASN 183 HD21 0.07 -0.04 -0.02 -0.04 7.03 7.01 2k6hA4 ASN 183 HD22 0.07 -0.04 -0.06 -0.04 7.74 7.67 2k6hA4 SER 184 H 0.02 0.12 -0.79 -0.55 8.46 7.26 2k6hA4 SER 184 HA -0.02 0.11 0.76 -0.75 4.49 4.59 2k6hA4 SER 184 HB2 0.03 0.20 0.15 -0.04 3.95 4.29 2k6hA4 SER 184 HB3 0.03 0.13 0.18 -0.04 3.93 4.23 2k6hA4 GLN 185 H -0.08 0.10 0.17 -0.55 8.47 8.12 2k6hA4 GLN 185 HA -0.15 0.18 0.65 -0.75 4.36 4.28 2k6hA4 GLN 185 HB2 -0.30 0.01 0.08 -0.04 2.15 1.91 2k6hA4 GLN 185 HB3 -0.16 0.06 0.10 -0.04 2.02 1.98 2k6hA4 GLN 185 HG2 -0.14 -0.02 0.17 -0.04 2.40 2.36 2k6hA4 GLN 185 HG3 -0.63 -0.01 0.04 -0.04 2.39 1.75 2k6hA4 GLN 185 HE21 -0.09 0.02 0.05 -0.04 6.97 6.92 2k6hA4 GLN 185 HE22 -0.07 0.00 0.03 -0.04 7.69 7.62 2k6hA4 HIS 186 H -0.04 0.00 0.08 -0.55 8.41 7.91 2k6hA4 HIS 186 HA -0.01 0.14 0.71 -0.75 4.63 4.71 2k6hA4 HIS 186 HB2 -0.00 0.05 0.13 -0.04 3.26 3.40 2k6hA4 HIS 186 HB3 -0.00 0.02 0.01 -0.04 3.20 3.18 2k6hA4 HIS 186 HD2 -0.01 0.02 -0.01 -0.04 6.97 6.92 2k6hA4 HIS 186 HE1 -0.01 0.01 0.00 -0.04 7.75 7.71 2k6hA4 GLY 187 H 0.08 -0.03 0.11 -0.55 8.43 8.05 2k6hA4 GLY 187 HA2 0.06 0.10 0.53 -0.51 4.01 4.20 2k6hA4 GLY 187 HA3 0.06 0.20 0.91 -0.51 4.01 4.67 2k6hA4 VAL 188 H 0.04 0.71 0.43 -0.55 8.24 8.87 2k6hA4 VAL 188 HA 0.03 0.09 0.68 -0.75 4.13 4.17 2k6hA4 VAL 188 HB 0.04 0.04 -0.23 -0.04 2.12 1.93 2k6hA4 VAL 188 HG13 0.03 0.01 -0.20 -0.04 0.97 0.76 2k6hA4 VAL 188 HG23 0.02 0.05 0.08 -0.04 0.95 1.06 2k6hA4 THR 189 H 0.01 0.20 0.19 -0.55 8.28 8.12 2k6hA4 THR 189 HA -0.00 0.21 0.84 -0.75 4.39 4.68 2k6hA4 THR 189 HB -0.01 0.27 0.06 -0.04 4.32 4.59 2k6hA4 THR 189 HG23 -0.00 0.01 -0.29 -0.04 1.22 0.90 2k6hA4 LEU 190 H -0.02 0.26 0.13 -0.55 8.37 8.20 2k6hA4 LEU 190 HA -0.02 0.15 0.77 -0.75 4.35 4.49 2k6hA4 LEU 190 HB2 -0.04 -0.13 0.16 -0.04 1.64 1.59 2k6hA4 LEU 190 HB3 -0.04 0.05 0.04 -0.04 1.64 1.66 2k6hA4 LEU 190 HG -0.05 -0.06 -0.18 -0.04 1.64 1.31 2k6hA4 LEU 190 HD13 -0.08 -0.03 -0.11 -0.04 0.93 0.67 2k6hA4 LEU 190 HD23 -0.04 0.05 -0.04 -0.04 0.89 0.83 2k6hA4 THR 191 H -0.03 0.10 0.16 -0.55 8.28 7.97 2k6hA4 THR 191 HA -0.03 0.29 0.78 -0.75 4.39 4.68 2k6hA4 THR 191 HB -0.01 0.17 -0.11 -0.04 4.32 4.33 2k6hA4 THR 191 HG23 -0.02 -0.02 -0.01 -0.04 1.22 1.12 2k6hA4 VAL 192 H -0.03 0.26 0.14 -0.55 8.24 8.05 2k6hA4 VAL 192 HA -0.09 0.00 0.33 -0.75 4.13 3.62 2k6hA4 VAL 192 HB -0.03 -0.00 0.15 -0.04 2.12 2.19 2k6hA4 VAL 192 HG13 -0.07 0.04 0.02 -0.04 0.97 0.92 2k6hA4 VAL 192 HG23 -0.03 0.04 0.09 -0.04 0.95 1.01 2k6hA4 THR 193 H -0.03 0.11 -0.11 -0.55 8.28 7.70 2k6hA4 THR 193 HA -0.03 0.14 0.30 -0.75 4.39 4.04 2k6hA4 THR 193 HB -0.01 -0.04 0.03 -0.04 4.32 4.25 2k6hA4 THR 193 HG23 0.01 0.06 -0.11 -0.04 1.22 1.14 2k6hA4 GLN 194 H -0.04 0.08 -0.29 -0.55 8.47 7.67 2k6hA4 GLN 194 HA -0.06 0.10 0.41 -0.75 4.36 4.06 2k6hA4 GLN 194 HB2 -0.06 0.01 0.18 -0.04 2.15 2.24 2k6hA4 GLN 194 HB3 -0.07 0.03 0.01 -0.04 2.02 1.94 2k6hA4 GLN 194 HG2 -0.02 0.05 -0.01 -0.04 2.40 2.39 2k6hA4 GLN 194 HG3 -0.02 -0.05 0.03 -0.04 2.39 2.30 2k6hA4 GLN 194 HE21 -0.03 -0.04 -0.13 -0.04 6.97 6.73 2k6hA4 GLN 194 HE22 -0.01 0.08 -0.06 -0.04 7.69 7.65 2k6hA4 GLY 195 H -0.09 0.43 -0.06 -0.55 8.43 8.16 2k6hA4 GLY 195 HA2 -0.14 0.01 0.32 -0.51 4.01 3.69 2k6hA4 GLY 195 HA3 -0.15 -0.06 0.31 -0.51 4.01 3.60 2k6hA4 LYS 196 H -0.13 0.70 -0.06 -0.55 8.42 8.38 2k6hA4 LYS 196 HA -0.14 -0.04 0.30 -0.75 4.32 3.68 2k6hA4 LYS 196 HB2 -0.06 0.12 0.14 -0.04 1.87 2.02 2k6hA4 LYS 196 HB3 -0.04 -0.00 0.01 -0.04 1.79 1.72 2k6hA4 LYS 196 HG2 -0.15 -0.05 0.02 -0.04 1.46 1.24 2k6hA4 LYS 196 HG3 -0.16 0.00 0.07 -0.04 1.46 1.33 2k6hA4 LYS 196 HD2 -0.06 -0.01 -0.02 -0.04 1.69 1.55 2k6hA4 LYS 196 HD3 -0.05 -0.00 -0.08 -0.04 1.68 1.51 2k6hA4 LYS 196 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.94 2k6hA4 LYS 196 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2k6hA4 GLN 197 H -0.07 0.53 -0.04 -0.55 8.47 8.34 2k6hA4 GLN 197 HA 0.04 0.01 0.41 -0.75 4.36 4.06 2k6hA4 GLN 197 HB2 0.13 -0.07 0.08 -0.04 2.15 2.25 2k6hA4 GLN 197 HB3 0.04 0.18 0.21 -0.04 2.02 2.42 2k6hA4 GLN 197 HG2 -0.07 0.15 0.28 -0.04 2.40 2.72 2k6hA4 GLN 197 HG3 -0.15 -0.05 0.02 -0.04 2.39 2.16 2k6hA4 GLN 197 HE21 0.05 0.55 0.15 -0.04 6.97 7.69 2k6hA4 GLN 197 HE22 0.07 -0.12 -0.03 -0.04 7.69 7.57 2k6hA4 VAL 198 H -0.30 0.60 -0.07 -0.55 8.24 7.92 2k6hA4 VAL 198 HA -1.72 0.06 0.41 -0.75 4.13 2.13 2k6hA4 VAL 198 HB -0.63 -0.02 0.12 -0.04 2.12 1.54 2k6hA4 VAL 198 HG13 -0.78 0.03 0.03 -0.04 0.97 0.21 2k6hA4 VAL 198 HG23 -0.21 0.02 0.03 -0.04 0.95 0.74 2k6hA4 GLN 199 H -0.12 0.52 -0.15 -0.55 8.47 8.17 2k6hA4 GLN 199 HA 0.04 0.03 0.48 -0.75 4.36 4.16 2k6hA4 GLN 199 HB2 -0.04 0.13 0.16 -0.04 2.15 2.36 2k6hA4 GLN 199 HB3 0.06 0.05 0.07 -0.04 2.02 2.16 2k6hA4 GLN 199 HG2 0.30 -0.10 0.10 -0.04 2.40 2.65 2k6hA4 GLN 199 HG3 0.12 0.05 0.19 -0.04 2.39 2.72 2k6hA4 GLN 199 HE21 0.03 0.12 -0.06 -0.04 6.97 7.02 2k6hA4 GLN 199 HE22 0.06 -0.03 0.01 -0.04 7.69 7.68 2k6hA4 LYS 200 H 0.09 0.46 -0.53 -0.55 8.42 7.88 2k6hA4 LYS 200 HA 0.15 0.08 0.84 -0.75 4.32 4.63 2k6hA4 LYS 200 HB2 0.08 0.21 0.07 -0.04 1.87 2.19 2k6hA4 LYS 200 HB3 0.10 -0.13 0.23 -0.04 1.79 1.94 2k6hA4 LYS 200 HG2 0.08 0.06 -0.11 -0.04 1.46 1.44 2k6hA4 LYS 200 HG3 0.06 -0.01 0.01 -0.04 1.46 1.49 2k6hA4 LYS 200 HD2 0.07 -0.21 0.08 -0.04 1.69 1.59 2k6hA4 LYS 200 HD3 0.08 0.10 0.14 -0.04 1.68 1.96 2k6hA4 LYS 200 HE2 0.05 0.02 0.01 -0.04 2.99 3.03 2k6hA4 LYS 200 HE3 0.04 -0.00 0.01 -0.04 2.99 2.99 2k6hA4 TRP 201 H 0.44 0.34 -0.10 -0.55 7.97 8.10 2k6hA4 TRP 201 HA 0.30 0.09 0.49 -0.75 4.62 4.74 2k6hA4 TRP 201 HB2 0.47 0.17 0.19 -0.04 3.23 4.02 2k6hA4 TRP 201 HB3 0.15 -0.02 0.12 -0.04 3.23 3.44 2k6hA4 TRP 201 HD1 -0.54 -0.03 0.09 -0.04 7.22 6.70 2k6hA4 TRP 201 HE1 -0.25 0.52 0.22 -0.04 10.20 10.65 2k6hA4 TRP 201 HE3 0.04 -0.07 -0.04 -0.04 7.59 7.49 2k6hA4 TRP 201 HZ2 -0.03 0.04 -0.46 -0.04 7.44 6.94 2k6hA4 TRP 201 HZ3 0.04 0.11 -0.05 -0.04 7.13 7.19 2k6hA4 TRP 201 HH2 0.03 0.04 -0.36 -0.04 7.19 6.86 2k6hA4 ASP 202 H 0.23 0.15 -0.17 -0.55 8.40 8.06 2k6hA4 ASP 202 HA -0.13 0.09 0.44 -0.75 4.63 4.29 2k6hA4 ASP 202 HB2 0.02 0.07 0.10 -0.04 2.71 2.86 2k6hA4 ASP 202 HB3 0.07 -0.02 0.10 -0.04 2.70 2.80 2k6hA4 ARG 203 H 0.07 0.21 -0.28 -0.55 8.46 7.91 2k6hA4 ARG 203 HA -0.02 0.02 0.36 -0.75 4.34 3.94 2k6hA4 ARG 203 HB2 0.04 -0.06 0.14 -0.04 1.90 1.98 2k6hA4 ARG 203 HB3 0.07 0.16 0.12 -0.04 1.80 2.11 2k6hA4 ARG 203 HG2 -0.01 -0.04 -0.06 -0.04 1.67 1.52 2k6hA4 ARG 203 HG3 -0.01 -0.03 0.02 -0.04 1.67 1.60 2k6hA4 ARG 203 HD2 0.03 -0.02 0.01 -0.04 3.22 3.20 2k6hA4 ARG 203 HD3 0.03 0.03 -0.02 -0.04 3.22 3.23 2k6hA4 ILE 204 H 0.10 0.43 -0.07 -0.55 8.25 8.16 2k6hA4 ILE 204 HA 0.09 -0.02 0.51 -0.75 4.18 4.00 2k6hA4 ILE 204 HB 0.17 0.08 0.23 -0.04 1.89 2.32 2k6hA4 ILE 204 HG12 0.38 0.02 0.00 -0.04 1.49 1.85 2k6hA4 ILE 204 HG13 0.24 -0.07 0.03 -0.04 1.21 1.37 2k6hA4 ILE 204 HG23 0.04 0.01 -0.11 -0.04 0.93 0.83 2k6hA4 ILE 204 HD13 0.32 -0.01 -0.04 -0.04 0.88 1.11 2k6hA4 SER 205 H -0.22 0.62 -0.14 -0.55 8.46 8.18 2k6hA4 SER 205 HA -0.19 0.03 0.32 -0.75 4.49 3.90 2k6hA4 SER 205 HB2 -0.32 0.09 0.20 -0.04 3.95 3.88 2k6hA4 SER 205 HB3 -0.33 0.12 0.02 -0.04 3.93 3.70 2k6hA4 LYS 206 H -0.10 0.50 -0.06 -0.55 8.42 8.20 2k6hA4 LYS 206 HA -0.03 0.05 0.50 -0.75 4.32 4.09 2k6hA4 LYS 206 HB2 -0.05 -0.05 0.06 -0.04 1.87 1.79 2k6hA4 LYS 206 HB3 -0.07 0.01 0.10 -0.04 1.79 1.79 2k6hA4 LYS 206 HG2 -0.06 0.03 0.14 -0.04 1.46 1.52 2k6hA4 LYS 206 HG3 -0.10 0.07 0.04 -0.04 1.46 1.43 2k6hA4 LYS 206 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.58 2k6hA4 LYS 206 HD3 -0.06 -0.04 -0.00 -0.04 1.68 1.53 2k6hA4 LYS 206 HE2 -0.07 0.01 -0.06 -0.04 2.99 2.84 2k6hA4 LYS 206 HE3 -0.06 -0.03 -0.03 -0.04 2.99 2.83 2k6hA4 ALA 207 H -0.09 0.51 -0.22 -0.55 8.40 8.05 2k6hA4 ALA 207 HA -0.40 -0.05 0.34 -0.75 4.34 3.47 2k6hA4 ALA 207 HB3 -0.41 0.01 0.10 -0.04 1.41 1.07 2k6hA4 ALA 208 H 0.06 0.69 -0.10 -0.55 8.40 8.51 2k6hA4 ALA 208 HA 0.34 -0.03 0.36 -0.75 4.34 4.25 2k6hA4 ALA 208 HB3 0.09 0.03 0.04 -0.04 1.41 1.53 2k6hA4 PHE 209 H 0.13 0.48 -0.14 -0.55 8.34 8.25 2k6hA4 PHE 209 HA -0.06 0.07 0.42 -0.75 4.62 4.30 2k6hA4 PHE 209 HB2 -0.15 0.05 0.10 -0.04 3.15 3.11 2k6hA4 PHE 209 HB3 -0.09 0.06 0.16 -0.04 3.06 3.14 2k6hA4 PHE 209 HD2 -0.22 0.03 -0.06 -0.04 7.28 6.98 2k6hA4 PHE 209 HE2 0.00 -0.02 -0.03 -0.04 7.38 7.29 2k6hA4 PHE 209 HZ 0.03 -0.06 0.05 -0.04 7.32 7.30 2k6hA4 GLU 210 H 0.03 0.66 -0.07 -0.55 8.60 8.67 2k6hA4 GLU 210 HA -0.11 -0.02 0.40 -0.75 4.29 3.81 2k6hA4 GLU 210 HB2 -0.06 0.04 0.11 -0.04 2.09 2.14 2k6hA4 GLU 210 HB3 -0.29 0.06 0.18 -0.04 1.99 1.89 2k6hA4 GLU 210 HG2 -0.22 0.02 -0.05 -0.04 2.34 2.05 2k6hA4 GLU 210 HG3 -0.07 -0.03 0.07 -0.04 2.34 2.27 2k6hA4 TRP 211 H 0.07 0.68 -0.08 -0.55 7.97 8.09 2k6hA4 TRP 211 HA -0.01 0.14 0.33 -0.75 4.62 4.33 2k6hA4 TRP 211 HB2 -0.00 0.16 0.11 -0.04 3.23 3.45 2k6hA4 TRP 211 HB3 -0.00 -0.09 0.08 -0.04 3.23 3.17 2k6hA4 TRP 211 HD1 0.01 0.11 0.12 -0.04 7.22 7.43 2k6hA4 TRP 211 HE1 0.01 0.33 0.21 -0.04 10.20 10.71 2k6hA4 TRP 211 HE3 0.02 0.10 -0.28 -0.04 7.59 7.39 2k6hA4 TRP 211 HZ2 0.01 0.10 -0.23 -0.04 7.44 7.28 2k6hA4 TRP 211 HZ3 0.03 -0.01 -0.15 -0.04 7.13 6.97 2k6hA4 TRP 211 HH2 0.03 0.05 -0.33 -0.04 7.19 6.90 2k6hA4 ALA 212 H -0.01 0.27 -0.71 -0.55 8.40 7.39 2k6hA4 ALA 212 HA 0.04 0.16 0.62 -0.75 4.34 4.41 2k6hA4 ALA 212 HB3 -0.08 0.04 0.03 -0.04 1.41 1.36 2k6hA4 ASP 213 H -0.25 0.39 -0.02 -0.55 8.40 7.97 2k6hA4 ASP 213 HA -0.20 0.02 0.36 -0.75 4.63 4.05 2k6hA4 ASP 213 HB2 -0.35 0.01 0.11 -0.04 2.71 2.43 2k6hA4 ASP 213 HB3 -0.15 0.06 0.16 -0.04 2.70 2.72 2k6hA4 HIS 214 H 0.03 0.48 -0.11 -0.55 8.41 8.27 2k6hA4 HIS 214 HA 0.02 0.14 0.74 -0.75 4.63 4.78 2k6hA4 HIS 214 HB2 0.01 0.04 0.12 -0.04 3.26 3.39 2k6hA4 HIS 214 HB3 0.03 -0.16 0.06 -0.04 3.20 3.09 2k6hA4 HIS 214 HD2 -0.02 -0.01 -0.10 -0.04 6.97 6.79 2k6hA4 HIS 214 HE1 0.00 -0.04 0.02 -0.04 7.75 7.68 2k6hA4 PRO 215 HA 0.23 0.18 0.54 -0.51 4.44 4.88 2k6hA4 PRO 215 HB2 0.00 -0.09 0.04 -0.04 2.28 2.19 2k6hA4 PRO 215 HB3 0.03 0.21 0.17 -0.04 2.02 2.38 2k6hA4 PRO 215 HG2 0.04 -0.08 0.06 -0.04 2.03 2.01 2k6hA4 PRO 215 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 2k6hA4 PRO 215 HD2 0.05 0.04 0.15 -0.04 3.68 3.89 2k6hA4 PRO 215 HD3 0.02 0.37 -0.12 -0.04 3.65 3.89 2k6hA4 THR 216 H 0.13 0.12 -0.21 -0.55 8.28 7.77 2k6hA4 THR 216 HA 0.07 0.06 0.32 -0.75 4.39 4.08 2k6hA4 THR 216 HB 0.07 0.00 0.07 -0.04 4.32 4.42 2k6hA4 THR 216 HG23 0.08 -0.00 -0.07 -0.04 1.22 1.19 2k6hA4 ALA 217 H 0.19 0.24 -0.48 -0.55 8.40 7.80 2k6hA4 ALA 217 HA 0.08 -0.01 0.35 -0.75 4.34 4.00 2k6hA4 ALA 217 HB3 0.05 0.03 0.00 -0.04 1.41 1.45 2k6hA4 VAL 218 H 0.11 0.15 0.21 -0.55 8.24 8.17 2k6hA4 VAL 218 HA 0.37 0.13 0.76 -0.75 4.13 4.63 2k6hA4 VAL 218 HB 0.09 -0.07 0.19 -0.04 2.12 2.29 2k6hA4 VAL 218 HG13 0.13 0.03 0.03 -0.04 0.97 1.12 2k6hA4 VAL 218 HG23 0.08 0.02 0.09 -0.04 0.95 1.11 2k6hA4 ILE 219 H 0.29 0.24 0.10 -0.55 8.25 8.33 2k6hA4 ILE 219 HA -0.09 0.10 0.32 -0.75 4.18 3.76 2k6hA4 ILE 219 HB -0.42 0.00 0.11 -0.04 1.89 1.54 2k6hA4 ILE 219 HG12 -0.41 -0.01 -0.04 -0.04 1.49 0.99 2k6hA4 ILE 219 HG13 -0.64 0.24 0.02 -0.04 1.21 0.79 2k6hA4 ILE 219 HG23 -0.27 -0.08 -0.08 -0.04 0.93 0.45 2k6hA4 ILE 219 HD13 -1.57 -0.00 0.02 -0.04 0.88 -0.72 2k6hA4 PRO 220 HA 0.02 0.12 0.49 -0.51 4.44 4.56 2k6hA4 PRO 220 HB2 -0.01 -0.02 0.08 -0.04 2.28 2.29 2k6hA4 PRO 220 HB3 0.00 0.05 0.10 -0.04 2.02 2.12 2k6hA4 PRO 220 HG2 -0.01 0.03 0.11 -0.04 2.03 2.11 2k6hA4 PRO 220 HG3 0.00 0.11 0.12 -0.04 2.03 2.22 2k6hA4 PRO 220 HD2 -0.05 0.01 0.24 -0.04 3.68 3.84 2k6hA4 PRO 220 HD3 -0.02 0.34 0.31 -0.04 3.65 4.25 2k6hA4 ASP 221 H -0.05 0.19 -0.05 -0.55 8.40 7.95 2k6hA4 ASP 221 HA -0.01 0.08 0.15 -0.75 4.63 4.09 2k6hA4 ASP 221 HB2 -0.03 0.03 0.07 -0.04 2.71 2.75 2k6hA4 ASP 221 HB3 -0.05 0.01 0.09 -0.04 2.70 2.71 2k6hA4 MET 222 H -0.05 0.13 -0.55 -0.55 8.47 7.46 2k6hA4 MET 222 HA 0.02 0.10 0.53 -0.75 4.52 4.41 2k6hA4 MET 222 HB2 -0.15 -0.04 -0.04 -0.04 2.15 1.88 2k6hA4 MET 222 HB3 -0.03 0.13 0.01 -0.04 2.03 2.10 2k6hA4 MET 222 HG2 0.13 -0.01 -0.06 -0.04 2.63 2.66 2k6hA4 MET 222 HG3 0.25 0.18 -0.05 -0.04 2.56 2.89 2k6hA4 MET 222 HE3 0.02 -0.00 -0.23 -0.04 2.10 1.85 2k6hA4 GLN 223 H 0.05 0.34 -0.13 -0.55 8.47 8.19 2k6hA4 GLN 223 HA 0.10 0.09 -0.00 -0.75 4.36 3.80 2k6hA4 GLN 223 HB2 0.05 0.15 0.15 -0.04 2.15 2.46 2k6hA4 GLN 223 HB3 0.05 -0.06 -0.04 -0.04 2.02 1.94 2k6hA4 GLN 223 HG2 0.10 -0.11 -0.01 -0.04 2.40 2.35 2k6hA4 GLN 223 HG3 0.13 0.18 0.09 -0.04 2.39 2.75 2k6hA4 GLN 223 HE21 0.08 0.33 -0.49 -0.04 6.97 6.85 2k6hA4 GLN 223 HE22 0.06 -0.04 -0.17 -0.04 7.69 7.50 2k6hA4 LYS 224 H 0.03 0.26 -0.37 -0.55 8.42 7.79 2k6hA4 LYS 224 HA 0.03 0.07 0.34 -0.75 4.32 4.01 2k6hA4 LYS 224 HB2 0.02 0.09 -0.02 -0.04 1.87 1.92 2k6hA4 LYS 224 HB3 0.02 -0.02 0.05 -0.04 1.79 1.80 2k6hA4 LYS 224 HG2 0.02 -0.01 -0.04 -0.04 1.46 1.38 2k6hA4 LYS 224 HG3 0.02 0.07 -0.02 -0.04 1.46 1.49 2k6hA4 LYS 224 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 2k6hA4 LYS 224 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 2k6hA4 LYS 224 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2k6hA4 LYS 224 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2k6hA4 LEU 225 H 0.05 0.37 -0.49 -0.55 8.37 7.76 2k6hA4 LEU 225 HA 0.03 0.08 0.69 -0.75 4.35 4.40 2k6hA4 LEU 225 HB2 0.08 0.15 0.11 -0.04 1.64 1.94 2k6hA4 LEU 225 HB3 0.07 -0.06 0.13 -0.04 1.64 1.74 2k6hA4 LEU 225 HG 0.06 -0.00 -0.01 -0.04 1.64 1.65 2k6hA4 LEU 225 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 2k6hA4 LEU 225 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.82 2k6hA4 GLY 226 H 0.06 0.46 -0.45 -0.55 8.43 7.94 2k6hA4 GLY 226 HA2 0.04 0.03 0.25 -0.51 4.01 3.82 2k6hA4 GLY 226 HA3 0.05 0.08 0.59 -0.51 4.01 4.22 2k6hA4 ILE 227 H 0.12 0.26 -0.27 -0.55 8.25 7.80 2k6hA4 ILE 227 HA 0.10 0.03 0.42 -0.75 4.18 3.97 2k6hA4 ILE 227 HB 0.27 0.03 0.01 -0.04 1.89 2.16 2k6hA4 ILE 227 HG12 0.13 0.00 -0.18 -0.04 1.49 1.40 2k6hA4 ILE 227 HG13 0.15 0.07 -0.16 -0.04 1.21 1.23 2k6hA4 ILE 227 HG23 0.17 -0.02 -0.15 -0.04 0.93 0.89 2k6hA4 ILE 227 HD13 0.22 0.01 -0.05 -0.04 0.88 1.02 2k6hA4 LYS 228 H 0.07 0.15 0.21 -0.55 8.42 8.29 2k6hA4 LYS 228 HA 0.20 0.21 0.80 -0.75 4.32 4.78 2k6hA4 LYS 228 HB2 0.09 0.01 0.11 -0.04 1.87 2.05 2k6hA4 LYS 228 HB3 0.07 0.05 0.00 -0.04 1.79 1.87 2k6hA4 LYS 228 HG2 0.01 -0.02 -0.14 -0.04 1.46 1.27 2k6hA4 LYS 228 HG3 0.03 0.02 0.00 -0.04 1.46 1.46 2k6hA4 LYS 228 HD2 0.01 -0.11 0.13 -0.04 1.69 1.67 2k6hA4 LYS 228 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 2k6hA4 LYS 228 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 2k6hA4 LYS 228 HE3 0.04 0.06 0.04 -0.04 2.99 3.09 2k6hA4 ASP 229 H -0.07 0.07 0.07 -0.55 8.40 7.91 2k6hA4 ASP 229 HA -0.43 0.31 0.81 -0.75 4.63 4.56 2k6hA4 ASP 229 HB2 -0.27 0.06 0.14 -0.04 2.71 2.61 2k6hA4 ASP 229 HB3 -0.11 0.12 -0.20 -0.04 2.70 2.47 2k6hA4 LYS 230 H -1.02 0.33 0.18 -0.55 8.42 7.35 2k6hA4 LYS 230 HA -1.13 0.10 0.32 -0.75 4.32 2.86 2k6hA4 LYS 230 HB2 -0.34 0.09 0.10 -0.04 1.87 1.67 2k6hA4 LYS 230 HB3 -1.44 0.10 0.14 -0.04 1.79 0.56 2k6hA4 LYS 230 HG2 -0.46 -0.08 0.14 -0.04 1.46 1.02 2k6hA4 LYS 230 HG3 -0.28 -0.03 -0.13 -0.04 1.46 0.99 2k6hA4 LYS 230 HD2 -0.16 0.11 0.13 -0.04 1.69 1.72 2k6hA4 LYS 230 HD3 -0.13 -0.06 0.06 -0.04 1.68 1.51 2k6hA4 LYS 230 HE2 -0.05 -0.15 -0.01 -0.04 2.99 2.75 2k6hA4 LYS 230 HE3 0.00 -0.03 0.00 -0.04 2.99 2.92 2k6hA4 ASN 231 H -0.34 0.05 -0.14 -0.55 8.53 7.55 2k6hA4 ASN 231 HA -0.22 0.18 0.57 -0.75 4.76 4.54 2k6hA4 ASN 231 HB2 -0.17 -0.05 0.07 -0.04 2.88 2.69 2k6hA4 ASN 231 HB3 -0.17 0.06 -0.00 -0.04 2.79 2.64 2k6hA4 ASN 231 HD21 -0.13 0.00 -0.00 -0.04 7.03 6.86 2k6hA4 ASN 231 HD22 -0.12 0.04 -0.00 -0.04 7.74 7.62 2k6hA4 GLU 232 H -0.20 -0.01 -0.23 -0.55 8.60 7.62 2k6hA4 GLU 232 HA -0.06 0.09 0.44 -0.75 4.29 4.00 2k6hA4 GLU 232 HB2 -0.07 0.00 0.10 -0.04 2.09 2.08 2k6hA4 GLU 232 HB3 -0.09 0.01 0.16 -0.04 1.99 2.03 2k6hA4 GLU 232 HG2 0.02 0.03 -0.12 -0.04 2.34 2.22 2k6hA4 GLU 232 HG3 -0.00 0.03 0.04 -0.04 2.34 2.37 2k6hA4 ALA 233 H -0.19 0.41 -0.14 -0.55 8.40 7.94 2k6hA4 ALA 233 HA 0.10 -0.02 0.38 -0.75 4.34 4.05 2k6hA4 ALA 233 HB3 0.10 0.05 0.06 -0.04 1.41 1.58 2k6hA4 ALA 234 H -0.08 0.47 -0.20 -0.55 8.40 8.04 2k6hA4 ALA 234 HA 0.10 0.09 0.33 -0.75 4.34 4.10 2k6hA4 ALA 234 HB3 -0.11 -0.00 0.14 -0.04 1.41 1.39 2k6hA4 ARG 235 H -0.06 0.38 -0.18 -0.55 8.46 8.06 2k6hA4 ARG 235 HA 0.02 0.14 0.72 -0.75 4.34 4.46 2k6hA4 ARG 235 HB2 -0.00 -0.07 0.05 -0.04 1.90 1.84 2k6hA4 ARG 235 HB3 -0.06 -0.03 0.06 -0.04 1.80 1.73 2k6hA4 ARG 235 HG2 -0.06 0.13 0.14 -0.04 1.67 1.85 2k6hA4 ARG 235 HG3 -0.00 0.02 0.03 -0.04 1.67 1.68 2k6hA4 ARG 235 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.10 2k6hA4 ARG 235 HD3 -0.05 -0.00 -0.03 -0.04 3.22 3.10 2k6hA4 ILE 236 H 0.04 0.44 -0.15 -0.55 8.25 8.03 2k6hA4 ILE 236 HA 0.10 -0.10 0.38 -0.75 4.18 3.80 2k6hA4 ILE 236 HB 0.11 0.13 0.17 -0.04 1.89 2.26 2k6hA4 ILE 236 HG12 0.08 -0.10 -0.01 -0.04 1.49 1.42 2k6hA4 ILE 236 HG13 0.05 0.08 -0.00 -0.04 1.21 1.29 2k6hA4 ILE 236 HG23 0.25 -0.04 -0.06 -0.04 0.93 1.04 2k6hA4 ILE 236 HD13 0.08 -0.03 -0.11 -0.04 0.88 0.78 2k6hA4 VAL 237 H 0.08 0.67 0.07 -0.55 8.24 8.52 2k6hA4 VAL 237 HA -0.04 -0.01 1.18 -0.75 4.13 4.50 2k6hA4 VAL 237 HB -0.12 0.24 0.21 -0.04 2.12 2.42 2k6hA4 VAL 237 HG13 -0.08 -0.05 -0.09 -0.04 0.97 0.71 2k6hA4 VAL 237 HG23 0.08 0.02 -0.14 -0.04 0.95 0.87 2k6hA4 ALA 238 H -0.02 0.52 0.19 -0.55 8.40 8.54 2k6hA4 ALA 238 HA 0.08 0.10 0.61 -0.75 4.34 4.38 2k6hA4 ALA 238 HB3 0.03 -0.01 0.01 -0.04 1.41 1.40 2k6hA4 LEU 239 H 0.11 0.25 0.24 -0.55 8.37 8.42 2k6hA4 LEU 239 HA 0.12 0.31 0.71 -0.75 4.35 4.74 2k6hA4 LEU 239 HB2 0.23 -0.08 -0.04 -0.04 1.64 1.71 2k6hA4 LEU 239 HB3 0.21 0.03 -0.00 -0.04 1.64 1.84 2k6hA4 LEU 239 HG 0.07 0.20 -0.25 -0.04 1.64 1.63 2k6hA4 LEU 239 HD13 0.05 -0.04 -0.10 -0.04 0.93 0.80 2k6hA4 LEU 239 HD23 0.09 -0.01 -0.16 -0.04 0.89 0.76 2k6hA4 VAL 240 H 0.10 0.47 0.23 -0.55 8.24 8.49 2k6hA4 VAL 240 HA -0.29 0.07 0.75 -0.75 4.13 3.91 2k6hA4 VAL 240 HB -0.28 -0.07 0.07 -0.04 2.12 1.79 2k6hA4 VAL 240 HG13 0.00 -0.00 -0.28 -0.04 0.97 0.65 2k6hA4 VAL 240 HG23 -0.04 0.06 -0.15 -0.04 0.95 0.78 2k6hA4 LYS 241 H -1.14 0.04 0.10 -0.55 8.42 6.87 2k6hA4 LYS 241 HA -0.33 0.12 0.47 -0.75 4.32 3.83 2k6hA4 LYS 241 HB2 -1.06 -0.02 0.07 -0.04 1.87 0.82 2k6hA4 LYS 241 HB3 -0.55 -0.04 0.04 -0.04 1.79 1.20 2k6hA4 LYS 241 HG2 -0.19 0.19 0.00 -0.04 1.46 1.42 2k6hA4 LYS 241 HG3 -0.13 0.05 0.12 -0.04 1.46 1.46 2k6hA4 LYS 241 HD2 -0.17 -0.06 0.02 -0.04 1.69 1.44 2k6hA4 LYS 241 HD3 -0.07 -0.01 0.03 -0.04 1.68 1.59 2k6hA4 LYS 241 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 2k6hA4 LYS 241 HE3 0.04 -0.07 0.02 -0.04 2.99 2.94 2k6hA4 ASN 242 H -0.11 0.11 0.10 -0.55 8.53 8.08 2k6hA4 ASN 242 HA -0.09 0.12 0.35 -0.75 4.76 4.39 2k6hA4 ASN 242 HB2 -0.03 0.22 -0.19 -0.04 2.88 2.84 2k6hA4 ASN 242 HB3 -0.07 -0.13 -0.01 -0.04 2.79 2.53 2k6hA4 ASN 242 HD21 -0.01 0.64 0.07 -0.04 7.03 7.68 2k6hA4 ASN 242 HD22 -0.01 -0.08 -0.06 -0.04 7.74 7.54 2k6hA4 GLN 243 H -0.16 0.24 -0.01 -0.55 8.47 8.00 2k6hA4 GLN 243 HA -0.27 0.04 0.63 -0.75 4.36 4.00 2k6hA4 GLN 243 HB2 -0.24 0.01 0.10 -0.04 2.15 1.99 2k6hA4 GLN 243 HB3 -0.61 -0.01 0.04 -0.04 2.02 1.40 2k6hA4 GLN 243 HG2 -0.21 0.16 -0.53 -0.04 2.40 1.77 2k6hA4 GLN 243 HG3 -0.13 0.10 -0.14 -0.04 2.39 2.18 2k6hA4 GLN 243 HE21 -0.20 0.57 0.11 -0.04 6.97 7.42 2k6hA4 GLN 243 HE22 -0.17 -0.12 0.01 -0.04 7.69 7.37 2k6hA4 THR 244 H -0.21 0.10 -0.03 -0.55 8.28 7.59 2k6hA4 THR 244 HA -0.08 0.07 0.47 -0.75 4.39 4.09 2k6hA4 THR 244 HB -0.14 -0.01 -0.08 -0.04 4.32 4.05 2k6hA4 THR 244 HG23 -0.04 0.02 -0.03 -0.04 1.22 1.14 2k6hA4 THR 245 H 0.03 0.12 0.10 -0.55 8.28 7.99 2k6hA4 THR 245 HA 0.25 0.12 0.42 -0.75 4.39 4.43 2k6hA4 THR 245 HB 0.10 -0.04 0.17 -0.04 4.32 4.51 2k6hA4 THR 245 HG23 0.24 0.02 -0.05 -0.04 1.22 1.39 2k6hA4 ALA 246 H -0.13 0.30 0.21 -0.55 8.40 8.24 2k6hA4 ALA 246 HA -0.02 0.01 0.41 -0.75 4.34 3.98 2k6hA4 ALA 246 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 2k6hA4 ALA 247 H 0.02 0.20 0.16 -0.55 8.40 8.23 2k6hA4 ALA 247 HA 0.06 0.09 0.61 -0.75 4.34 4.35 2k6hA4 ALA 247 HB3 0.02 0.00 0.13 -0.04 1.41 1.53 2k6hA4 ALA 248 H 0.06 0.46 0.03 -0.55 8.40 8.40 2k6hA4 ALA 248 HA 0.02 0.16 0.43 -0.75 4.34 4.20 2k6hA4 ALA 248 HB3 0.04 0.02 -0.09 -0.04 1.41 1.34