============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TRP 4 1.040 34.167 34.083 -0.499 -99.200 -91.000 TRP6 4 1.020 32.175 33.039 0.205 -99.200 -91.000 TRP 6 1.040 34.543 28.621 -6.840 -99.200 -91.000 TRP6 6 1.020 34.488 27.545 -8.945 -99.200 -91.000 PHE 8 1.000 46.051 27.580 -7.940 -99.200 -91.000 PHE 9 1.000 45.920 19.553 -7.200 -99.200 -91.000 TYR 14 0.840 40.249 21.349 -9.579 -99.200 -91.000 PHE 15 1.000 30.681 25.348 -5.698 -99.200 -91.000 TRP 23 1.040 26.832 12.923 -15.075 -99.200 -91.000 TRP6 23 1.020 26.923 13.156 -17.430 -99.200 -91.000 HIS 24 0.900 21.434 14.068 -18.204 -99.200 -91.000 PHE 48 1.000 42.496 18.867 -4.960 -99.200 -91.000 PHE 59 1.000 27.680 7.278 -2.120 -99.200 -91.000 TRP 61 1.040 25.881 13.226 -10.124 -99.200 -91.000 TRP6 61 1.020 25.725 10.921 -10.666 -99.200 -91.000 TRP 73 1.040 32.515 3.953 -18.736 -99.200 -91.000 TRP6 73 1.020 31.028 4.965 -17.212 -99.200 -91.000 TRP 75 1.040 37.344 12.055 -19.130 -99.200 -91.000 TRP6 75 1.020 36.980 12.100 -16.793 -99.200 -91.000 PHE 85 1.000 42.905 9.766 -16.409 -99.200 -91.000 TYR 88 0.840 43.099 6.676 -10.931 -99.200 -91.000 TRP 89 1.040 36.496 2.183 -14.029 -99.200 -91.000 TRP6 89 1.020 34.478 3.411 -14.128 -99.200 -91.000 PHE 105 1.000 35.737 12.326 -8.100 -99.200 -91.000 TRP 110 1.040 37.195 7.432 -10.654 -99.200 -91.000 TRP6 110 1.020 37.676 7.722 -12.955 -99.200 -91.000 PHE 120 1.000 26.426 16.273 -1.272 -99.200 -91.000 TRP 121 1.040 28.042 20.279 -9.072 -99.200 -91.000 TRP6 121 1.020 25.968 20.841 -8.104 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k9iJ1 PRO 255 HA 0.01 -0.09 0.10 -0.51 4.44 3.96 1k9iJ1 PRO 255 HB2 0.02 -0.05 -0.13 -0.04 2.28 2.09 1k9iJ1 PRO 255 HB3 -0.05 -0.06 0.02 -0.04 2.02 1.88 1k9iJ1 PRO 255 HG2 -0.01 -0.01 0.03 -0.04 2.03 1.99 1k9iJ1 PRO 255 HG3 -0.11 -0.02 0.00 -0.04 2.03 1.87 1k9iJ1 PRO 255 HD2 0.00 0.04 0.03 -0.04 3.68 3.72 1k9iJ1 PRO 255 HD3 -0.02 -0.02 0.02 -0.04 3.65 3.59 1k9iJ1 CYS 256 H 0.06 0.19 0.06 -0.55 8.50 8.26 1k9iJ1 CYS 256 HA 0.01 0.25 0.81 -0.75 4.58 4.89 1k9iJ1 CYS 256 HB2 0.18 -0.05 -0.05 -0.04 2.97 3.01 1k9iJ1 CYS 256 HB3 0.24 0.10 -0.15 -0.04 2.97 3.11 1k9iJ1 PRO 257 HA -0.10 0.05 0.38 -0.51 4.44 4.26 1k9iJ1 PRO 257 HB2 -1.41 0.07 -0.09 -0.04 2.28 0.80 1k9iJ1 PRO 257 HB3 -0.44 -0.00 0.07 -0.04 2.02 1.61 1k9iJ1 PRO 257 HG2 -1.55 0.09 -0.02 -0.04 2.03 0.51 1k9iJ1 PRO 257 HG3 -0.52 0.06 -0.01 -0.04 2.03 1.51 1k9iJ1 PRO 257 HD2 -0.60 0.06 0.04 -0.04 3.68 3.14 1k9iJ1 PRO 257 HD3 -0.34 0.21 0.10 -0.04 3.65 3.59 1k9iJ1 TRP 258 H 0.26 0.08 0.11 -0.55 7.97 7.88 1k9iJ1 TRP 258 HA 0.10 0.04 0.43 -0.75 4.62 4.44 1k9iJ1 TRP 258 HB2 0.05 0.01 0.12 -0.04 3.23 3.37 1k9iJ1 TRP 258 HB3 0.10 0.01 0.09 -0.04 3.23 3.39 1k9iJ1 TRP 258 HD1 0.06 0.01 0.05 -0.04 7.22 7.29 1k9iJ1 TRP 258 HE1 0.05 -0.00 0.01 -0.04 10.20 10.21 1k9iJ1 TRP 258 HE3 0.14 -0.00 -0.12 -0.04 7.59 7.57 1k9iJ1 TRP 258 HZ2 0.05 -0.01 -0.01 -0.04 7.44 7.43 1k9iJ1 TRP 258 HZ3 0.10 -0.00 -0.05 -0.04 7.13 7.14 1k9iJ1 TRP 258 HH2 0.06 -0.00 -0.02 -0.04 7.19 7.18 1k9iJ1 GLU 259 H -0.52 0.10 0.18 -0.55 8.60 7.80 1k9iJ1 GLU 259 HA -0.38 0.00 0.32 -0.75 4.29 3.48 1k9iJ1 GLU 259 HB2 -1.19 0.02 -0.36 -0.04 2.09 0.53 1k9iJ1 GLU 259 HB3 -0.43 0.01 0.23 -0.04 1.99 1.76 1k9iJ1 GLU 259 HG2 -1.67 -0.05 0.03 -0.04 2.34 0.61 1k9iJ1 GLU 259 HG3 -1.22 -0.01 0.00 -0.04 2.34 1.07 1k9iJ1 TRP 260 H 0.29 0.29 -0.31 -0.55 7.97 7.69 1k9iJ1 TRP 260 HA 0.11 0.16 0.79 -0.75 4.62 4.92 1k9iJ1 TRP 260 HB2 0.09 0.17 -0.18 -0.04 3.23 3.27 1k9iJ1 TRP 260 HB3 0.12 -0.04 -0.19 -0.04 3.23 3.09 1k9iJ1 TRP 260 HD1 0.14 0.42 -0.47 -0.04 7.22 7.27 1k9iJ1 TRP 260 HE1 -0.07 -0.03 -0.12 -0.04 10.20 9.94 1k9iJ1 TRP 260 HE3 0.10 -0.09 -0.63 -0.04 7.59 6.93 1k9iJ1 TRP 260 HZ2 -0.18 -0.01 -0.09 -0.04 7.44 7.12 1k9iJ1 TRP 260 HZ3 0.05 0.15 -0.22 -0.04 7.13 7.07 1k9iJ1 TRP 260 HH2 0.05 -0.00 -0.14 -0.04 7.19 7.05 1k9iJ1 THR 261 H 0.21 0.63 0.28 -0.55 8.28 8.86 1k9iJ1 THR 261 HA 0.21 0.14 0.89 -0.75 4.39 4.88 1k9iJ1 THR 261 HB 0.24 -0.04 0.10 -0.04 4.32 4.58 1k9iJ1 THR 261 HG23 0.28 0.01 -0.12 -0.04 1.22 1.35 1k9iJ1 PHE 262 H 0.34 0.16 0.19 -0.55 8.34 8.47 1k9iJ1 PHE 262 HA 0.19 0.34 0.93 -0.75 4.62 5.33 1k9iJ1 PHE 262 HB2 0.09 0.04 -0.03 -0.04 3.15 3.20 1k9iJ1 PHE 262 HB3 0.08 -0.02 0.11 -0.04 3.06 3.18 1k9iJ1 PHE 262 HD2 0.02 0.05 -0.31 -0.04 7.28 7.00 1k9iJ1 PHE 262 HE2 -0.04 -0.03 -0.06 -0.04 7.38 7.20 1k9iJ1 PHE 262 HZ -0.04 -0.03 0.02 -0.04 7.32 7.23 1k9iJ1 PHE 263 H -0.48 0.75 0.12 -0.55 8.34 8.17 1k9iJ1 PHE 263 HA -0.20 0.05 0.63 -0.75 4.62 4.35 1k9iJ1 PHE 263 HB2 -0.73 0.10 -0.23 -0.04 3.15 2.24 1k9iJ1 PHE 263 HB3 -0.12 0.00 0.01 -0.04 3.06 2.92 1k9iJ1 PHE 263 HD2 -0.39 0.04 -0.04 -0.04 7.28 6.86 1k9iJ1 PHE 263 HE2 -0.13 -0.07 -0.11 -0.04 7.38 7.02 1k9iJ1 PHE 263 HZ -0.08 -0.06 -0.17 -0.04 7.32 6.97 1k9iJ1 GLN 264 H -0.45 0.16 0.06 -0.55 8.47 7.69 1k9iJ1 GLN 264 HA -0.22 0.02 0.40 -0.75 4.36 3.81 1k9iJ1 GLN 264 HB2 -0.38 0.06 0.09 -0.04 2.15 1.87 1k9iJ1 GLN 264 HB3 -0.27 0.03 0.09 -0.04 2.02 1.82 1k9iJ1 GLN 264 HG2 -0.67 0.05 0.04 -0.04 2.40 1.79 1k9iJ1 GLN 264 HG3 -2.19 -0.05 -0.21 -0.04 2.39 -0.10 1k9iJ1 GLN 264 HE21 -0.15 -0.02 -0.01 -0.04 6.97 6.75 1k9iJ1 GLN 264 HE22 -0.34 0.05 -0.00 -0.04 7.69 7.36 1k9iJ1 GLY 265 H -0.26 0.09 0.00 -0.55 8.43 7.72 1k9iJ1 GLY 265 HA2 0.02 -0.03 0.39 -0.51 4.01 3.87 1k9iJ1 GLY 265 HA3 -0.10 0.12 0.40 -0.51 4.01 3.92 1k9iJ1 ASN 266 H -0.43 0.46 -0.59 -0.55 8.53 7.42 1k9iJ1 ASN 266 HA -0.19 0.15 1.12 -0.75 4.76 5.08 1k9iJ1 ASN 266 HB2 -0.39 0.05 -0.00 -0.04 2.88 2.49 1k9iJ1 ASN 266 HB3 -0.50 -0.03 -0.02 -0.04 2.79 2.20 1k9iJ1 ASN 266 HD21 -0.05 -0.05 -0.04 -0.04 7.03 6.86 1k9iJ1 ASN 266 HD22 -0.02 0.08 0.03 -0.04 7.74 7.79 1k9iJ1 CYS 267 H -0.15 1.08 0.37 -0.55 8.50 9.25 1k9iJ1 CYS 267 HA 0.17 0.31 0.99 -0.75 4.58 5.30 1k9iJ1 CYS 267 HB2 0.18 0.07 0.06 -0.04 2.97 3.24 1k9iJ1 CYS 267 HB3 0.50 -0.03 -0.12 -0.04 2.97 3.28 1k9iJ1 TYR 268 H 0.47 0.61 0.31 -0.55 8.29 9.13 1k9iJ1 TYR 268 HA 0.14 0.36 1.17 -0.75 4.56 5.46 1k9iJ1 TYR 268 HB2 0.07 -0.05 0.03 -0.04 3.06 3.06 1k9iJ1 TYR 268 HB3 0.00 0.04 0.10 -0.04 2.98 3.09 1k9iJ1 TYR 268 HD2 0.11 0.10 -0.08 -0.04 7.15 7.24 1k9iJ1 TYR 268 HE2 0.05 0.01 -0.07 -0.04 6.85 6.80 1k9iJ1 PHE 269 H -0.17 0.40 0.34 -0.55 8.34 8.36 1k9iJ1 PHE 269 HA -0.78 0.20 1.03 -0.75 4.62 4.31 1k9iJ1 PHE 269 HB2 -3.22 0.08 -0.11 -0.04 3.15 -0.14 1k9iJ1 PHE 269 HB3 -0.93 -0.12 0.11 -0.04 3.06 2.08 1k9iJ1 PHE 269 HD2 -0.69 -0.00 -0.13 -0.04 7.28 6.41 1k9iJ1 PHE 269 HE2 -0.23 -0.04 -0.09 -0.04 7.38 6.99 1k9iJ1 PHE 269 HZ -0.11 -0.08 -0.05 -0.04 7.32 7.04 1k9iJ1 MET 270 H -1.03 0.26 0.17 -0.55 8.47 7.32 1k9iJ1 MET 270 HA -0.57 0.23 1.02 -0.75 4.52 4.45 1k9iJ1 MET 270 HB2 -0.54 -0.02 0.18 -0.04 2.15 1.72 1k9iJ1 MET 270 HB3 -0.49 0.10 0.02 -0.04 2.03 1.62 1k9iJ1 MET 270 HG2 -0.39 0.02 -0.04 -0.04 2.63 2.18 1k9iJ1 MET 270 HG3 -0.38 0.03 -0.06 -0.04 2.56 2.11 1k9iJ1 MET 270 HE3 -0.25 0.01 -0.06 -0.04 2.10 1.76 1k9iJ1 SER 271 H -0.87 0.59 0.34 -0.55 8.46 7.97 1k9iJ1 SER 271 HA -0.70 0.04 0.45 -0.75 4.49 3.53 1k9iJ1 SER 271 HB2 -1.33 -0.15 0.18 -0.04 3.95 2.60 1k9iJ1 SER 271 HB3 -2.56 0.03 0.13 -0.04 3.93 1.49 1k9iJ1 ASN 272 H -0.16 0.04 0.25 -0.55 8.53 8.10 1k9iJ1 ASN 272 HA 0.02 0.21 0.79 -0.75 4.76 5.02 1k9iJ1 ASN 272 HB2 0.01 -0.04 0.08 -0.04 2.88 2.88 1k9iJ1 ASN 272 HB3 0.02 -0.00 0.10 -0.04 2.79 2.87 1k9iJ1 ASN 272 HD21 -0.13 0.01 0.00 -0.04 7.03 6.87 1k9iJ1 ASN 272 HD22 -0.07 -0.02 0.04 -0.04 7.74 7.66 1k9iJ1 SER 273 H -0.14 -0.11 0.12 -0.55 8.46 7.78 1k9iJ1 SER 273 HA 0.00 0.19 0.76 -0.75 4.49 4.69 1k9iJ1 SER 273 HB2 0.19 0.05 -0.02 -0.04 3.95 4.13 1k9iJ1 SER 273 HB3 0.12 0.01 0.01 -0.04 3.93 4.02 1k9iJ1 GLN 274 H -0.03 0.18 0.06 -0.55 8.47 8.13 1k9iJ1 GLN 274 HA 0.02 0.42 0.58 -0.75 4.36 4.63 1k9iJ1 GLN 274 HB2 -0.12 -0.04 -0.07 -0.04 2.15 1.88 1k9iJ1 GLN 274 HB3 -0.21 -0.01 -0.52 -0.04 2.02 1.25 1k9iJ1 GLN 274 HG2 -1.85 0.05 -0.43 -0.04 2.40 0.13 1k9iJ1 GLN 274 HG3 -0.57 -0.02 -0.17 -0.04 2.39 1.59 1k9iJ1 GLN 274 HE21 -0.08 0.00 -0.03 -0.04 6.97 6.83 1k9iJ1 GLN 274 HE22 -0.14 -0.03 -0.03 -0.04 7.69 7.44 1k9iJ1 ARG 275 H 0.50 0.63 0.24 -0.55 8.46 9.27 1k9iJ1 ARG 275 HA 0.15 0.14 0.85 -0.75 4.34 4.72 1k9iJ1 ARG 275 HB2 -0.24 0.04 -0.14 -0.04 1.90 1.52 1k9iJ1 ARG 275 HB3 -0.09 -0.10 -0.15 -0.04 1.80 1.43 1k9iJ1 ARG 275 HG2 0.10 0.02 -0.14 -0.04 1.67 1.62 1k9iJ1 ARG 275 HG3 0.43 -0.06 -0.52 -0.04 1.67 1.48 1k9iJ1 ARG 275 HD2 -0.86 0.01 -0.17 -0.04 3.22 2.16 1k9iJ1 ARG 275 HD3 -0.17 0.03 -0.13 -0.04 3.22 2.91 1k9iJ1 ASN 276 H 0.11 0.05 0.08 -0.55 8.53 8.23 1k9iJ1 ASN 276 HA 0.44 0.56 0.24 -0.75 4.76 5.24 1k9iJ1 ASN 276 HB2 0.14 0.16 0.12 -0.04 2.88 3.26 1k9iJ1 ASN 276 HB3 0.12 0.10 0.00 -0.04 2.79 2.98 1k9iJ1 ASN 276 HD21 -0.01 -0.02 0.04 -0.04 7.03 6.99 1k9iJ1 ASN 276 HD22 0.02 0.14 0.06 -0.04 7.74 7.92 1k9iJ1 TRP 277 H -0.12 0.51 0.24 -0.55 7.97 8.05 1k9iJ1 TRP 277 HA -1.03 0.10 0.33 -0.75 4.62 3.28 1k9iJ1 TRP 277 HB2 -1.41 0.07 0.24 -0.04 3.23 2.10 1k9iJ1 TRP 277 HB3 -0.42 -0.08 0.16 -0.04 3.23 2.86 1k9iJ1 TRP 277 HD1 -1.15 0.04 0.08 -0.04 7.22 6.15 1k9iJ1 TRP 277 HE1 -0.10 0.38 0.25 -0.04 10.20 10.69 1k9iJ1 TRP 277 HE3 -0.72 -0.04 -0.12 -0.04 7.59 6.67 1k9iJ1 TRP 277 HZ2 -0.10 -0.09 -0.15 -0.04 7.44 7.06 1k9iJ1 TRP 277 HZ3 -0.42 0.01 -0.04 -0.04 7.13 6.64 1k9iJ1 TRP 277 HH2 -0.16 0.03 -0.06 -0.04 7.19 6.96 1k9iJ1 HIS 278 H 0.36 0.16 -0.12 -0.55 8.41 8.27 1k9iJ1 HIS 278 HA -0.26 0.12 0.49 -0.75 4.63 4.22 1k9iJ1 HIS 278 HB2 -0.04 -0.05 0.10 -0.04 3.26 3.24 1k9iJ1 HIS 278 HB3 -0.07 0.05 0.00 -0.04 3.20 3.14 1k9iJ1 HIS 278 HD2 0.02 0.04 0.00 -0.04 6.97 6.98 1k9iJ1 HIS 278 HE1 0.03 -0.03 -0.02 -0.04 7.75 7.69 1k9iJ1 ASP 279 H -0.01 0.11 -0.12 -0.55 8.40 7.84 1k9iJ1 ASP 279 HA -0.12 0.03 0.37 -0.75 4.63 4.16 1k9iJ1 ASP 279 HB2 -0.06 0.00 0.06 -0.04 2.71 2.67 1k9iJ1 ASP 279 HB3 -0.09 0.05 0.06 -0.04 2.70 2.68 1k9iJ1 SER 280 H -0.34 0.37 -0.78 -0.55 8.46 7.17 1k9iJ1 SER 280 HA -1.15 0.05 0.46 -0.75 4.49 3.10 1k9iJ1 SER 280 HB2 -0.50 0.16 -0.00 -0.04 3.95 3.57 1k9iJ1 SER 280 HB3 -0.62 -0.09 -0.05 -0.04 3.93 3.14 1k9iJ1 ILE 281 H -0.47 0.50 -0.18 -0.55 8.25 7.56 1k9iJ1 ILE 281 HA -0.40 -0.00 0.60 -0.75 4.18 3.63 1k9iJ1 ILE 281 HB -0.40 0.17 0.30 -0.04 1.89 1.92 1k9iJ1 ILE 281 HG12 -0.86 -0.09 0.07 -0.04 1.49 0.57 1k9iJ1 ILE 281 HG13 -1.05 0.36 0.18 -0.04 1.21 0.66 1k9iJ1 ILE 281 HG23 -0.28 -0.02 -0.04 -0.04 0.93 0.54 1k9iJ1 ILE 281 HD13 -1.56 -0.05 -0.00 -0.04 0.88 -0.77 1k9iJ1 THR 282 H -0.23 0.40 0.03 -0.55 8.28 7.93 1k9iJ1 THR 282 HA -0.11 0.07 0.43 -0.75 4.39 4.02 1k9iJ1 THR 282 HB -0.07 0.01 0.05 -0.04 4.32 4.27 1k9iJ1 THR 282 HG23 -0.08 0.03 -0.00 -0.04 1.22 1.13 1k9iJ1 ALA 283 H -0.29 0.26 -0.52 -0.55 8.40 7.30 1k9iJ1 ALA 283 HA -0.05 0.05 0.37 -0.75 4.34 3.95 1k9iJ1 ALA 283 HB3 -0.30 0.05 0.03 -0.04 1.41 1.14 1k9iJ1 CYS 284 H -0.16 0.31 -0.30 -0.55 8.50 7.80 1k9iJ1 CYS 284 HA 0.16 0.05 0.35 -0.75 4.58 4.39 1k9iJ1 CYS 284 HB2 -0.03 0.06 0.03 -0.04 2.97 2.98 1k9iJ1 CYS 284 HB3 0.11 -0.09 -0.61 -0.04 2.97 2.34 1k9iJ1 LYS 285 H -0.06 0.34 -0.17 -0.55 8.42 7.99 1k9iJ1 LYS 285 HA -0.00 0.10 0.47 -0.75 4.32 4.13 1k9iJ1 LYS 285 HB2 -0.05 0.09 0.18 -0.04 1.87 2.05 1k9iJ1 LYS 285 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.71 1k9iJ1 LYS 285 HG2 -0.04 -0.02 0.07 -0.04 1.46 1.43 1k9iJ1 LYS 285 HG3 -0.08 0.20 0.14 -0.04 1.46 1.68 1k9iJ1 LYS 285 HD2 -0.07 -0.06 -0.03 -0.04 1.69 1.49 1k9iJ1 LYS 285 HD3 -0.04 -0.02 0.01 -0.04 1.68 1.59 1k9iJ1 LYS 285 HE2 -0.05 0.01 -0.00 -0.04 2.99 2.90 1k9iJ1 LYS 285 HE3 -0.10 -0.02 -0.04 -0.04 2.99 2.79 1k9iJ1 GLU 286 H -0.01 0.42 -0.31 -0.55 8.60 8.15 1k9iJ1 GLU 286 HA 0.01 -0.02 0.34 -0.75 4.29 3.86 1k9iJ1 GLU 286 HB2 0.03 0.27 0.09 -0.04 2.09 2.44 1k9iJ1 GLU 286 HB3 0.03 -0.06 0.03 -0.04 1.99 1.94 1k9iJ1 GLU 286 HG2 0.00 -0.07 0.05 -0.04 2.34 2.28 1k9iJ1 GLU 286 HG3 -0.01 0.20 0.11 -0.04 2.34 2.59 1k9iJ1 VAL 287 H 0.06 0.40 -0.63 -0.55 8.24 7.53 1k9iJ1 VAL 287 HA 0.02 0.16 0.89 -0.75 4.13 4.45 1k9iJ1 VAL 287 HB 0.06 -0.03 0.12 -0.04 2.12 2.23 1k9iJ1 VAL 287 HG13 0.08 -0.00 -0.13 -0.04 0.97 0.87 1k9iJ1 VAL 287 HG23 0.26 0.01 -0.05 -0.04 0.95 1.13 1k9iJ1 GLY 288 H 0.02 0.57 -0.16 -0.55 8.43 8.31 1k9iJ1 GLY 288 HA2 0.01 -0.00 0.38 -0.51 4.01 3.89 1k9iJ1 GLY 288 HA3 -0.01 -0.05 0.39 -0.51 4.01 3.84 1k9iJ1 ALA 289 H 0.06 0.52 -0.06 -0.55 8.40 8.38 1k9iJ1 ALA 289 HA 0.09 0.21 0.90 -0.75 4.34 4.78 1k9iJ1 ALA 289 HB3 0.27 -0.01 -0.03 -0.04 1.41 1.60 1k9iJ1 GLN 290 H 0.10 0.41 0.27 -0.55 8.47 8.70 1k9iJ1 GLN 290 HA 0.01 0.17 0.92 -0.75 4.36 4.72 1k9iJ1 GLN 290 HB2 0.02 0.05 -0.12 -0.04 2.15 2.06 1k9iJ1 GLN 290 HB3 0.04 -0.04 -0.01 -0.04 2.02 1.97 1k9iJ1 GLN 290 HG2 0.03 0.12 -0.21 -0.04 2.40 2.31 1k9iJ1 GLN 290 HG3 -0.01 0.01 0.01 -0.04 2.39 2.35 1k9iJ1 GLN 290 HE21 0.03 -0.03 -0.08 -0.04 6.97 6.86 1k9iJ1 GLN 290 HE22 0.01 0.06 -0.12 -0.04 7.69 7.60 1k9iJ1 LEU 291 H -0.04 0.15 0.14 -0.55 8.37 8.07 1k9iJ1 LEU 291 HA 0.14 0.23 0.54 -0.75 4.35 4.51 1k9iJ1 LEU 291 HB2 -0.21 0.00 0.14 -0.04 1.64 1.53 1k9iJ1 LEU 291 HB3 -0.07 -0.11 0.12 -0.04 1.64 1.54 1k9iJ1 LEU 291 HG -0.05 0.07 -0.09 -0.04 1.64 1.52 1k9iJ1 LEU 291 HD13 -0.48 -0.01 -0.23 -0.04 0.93 0.17 1k9iJ1 LEU 291 HD23 0.26 0.04 -0.20 -0.04 0.89 0.94 1k9iJ1 VAL 292 H 0.22 0.50 0.28 -0.55 8.24 8.69 1k9iJ1 VAL 292 HA 0.16 -0.01 0.25 -0.75 4.13 3.77 1k9iJ1 VAL 292 HB 0.25 0.07 -0.08 -0.04 2.12 2.32 1k9iJ1 VAL 292 HG13 0.32 -0.01 0.08 -0.04 0.97 1.32 1k9iJ1 VAL 292 HG23 0.21 -0.02 -0.26 -0.04 0.95 0.84 1k9iJ1 VAL 293 H 0.01 0.20 0.04 -0.55 8.24 7.95 1k9iJ1 VAL 293 HA -0.25 0.12 0.84 -0.75 4.13 4.09 1k9iJ1 VAL 293 HB -0.12 -0.02 0.11 -0.04 2.12 2.04 1k9iJ1 VAL 293 HG13 -0.53 0.00 -0.10 -0.04 0.97 0.30 1k9iJ1 VAL 293 HG23 0.18 0.07 -0.04 -0.04 0.95 1.12 1k9iJ1 ILE 294 H -1.38 0.16 -0.00 -0.55 8.25 6.48 1k9iJ1 ILE 294 HA -0.19 0.03 0.47 -0.75 4.18 3.74 1k9iJ1 ILE 294 HB -0.50 0.02 0.03 -0.04 1.89 1.39 1k9iJ1 ILE 294 HG12 0.06 0.02 -0.15 -0.04 1.49 1.37 1k9iJ1 ILE 294 HG13 -0.09 -0.00 -0.09 -0.04 1.21 0.98 1k9iJ1 ILE 294 HG23 0.14 -0.04 -0.09 -0.04 0.93 0.89 1k9iJ1 ILE 294 HD13 0.24 0.01 -0.08 -0.04 0.88 1.01 1k9iJ1 LYS 295 H -0.03 0.06 0.21 -0.55 8.42 8.11 1k9iJ1 LYS 295 HA -0.02 0.25 0.91 -0.75 4.32 4.71 1k9iJ1 LYS 295 HB2 -0.03 0.03 0.07 -0.04 1.87 1.90 1k9iJ1 LYS 295 HB3 0.04 -0.02 0.00 -0.04 1.79 1.77 1k9iJ1 LYS 295 HG2 -0.01 0.00 0.01 -0.04 1.46 1.42 1k9iJ1 LYS 295 HG3 0.00 -0.00 0.09 -0.04 1.46 1.51 1k9iJ1 LYS 295 HD2 -0.28 0.10 -0.31 -0.04 1.69 1.16 1k9iJ1 LYS 295 HD3 -0.14 0.05 -0.13 -0.04 1.68 1.41 1k9iJ1 LYS 295 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 1k9iJ1 LYS 295 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.90 1k9iJ1 SER 296 H 0.21 0.12 0.12 -0.55 8.46 8.37 1k9iJ1 SER 296 HA 0.21 0.22 0.58 -0.75 4.49 4.75 1k9iJ1 SER 296 HB2 0.11 -0.02 0.15 -0.04 3.95 4.15 1k9iJ1 SER 296 HB3 0.11 0.19 -0.20 -0.04 3.93 3.99 1k9iJ1 ALA 297 H 0.12 0.22 0.12 -0.55 8.40 8.32 1k9iJ1 ALA 297 HA 0.29 0.13 0.39 -0.75 4.34 4.39 1k9iJ1 ALA 297 HB3 0.12 0.04 0.08 -0.04 1.41 1.60 1k9iJ1 GLU 298 H 0.13 0.12 -0.02 -0.55 8.60 8.29 1k9iJ1 GLU 298 HA 0.14 0.11 0.33 -0.75 4.29 4.12 1k9iJ1 GLU 298 HB2 0.21 -0.08 0.05 -0.04 2.09 2.23 1k9iJ1 GLU 298 HB3 0.30 0.09 -0.02 -0.04 1.99 2.32 1k9iJ1 GLU 298 HG2 0.08 0.07 0.03 -0.04 2.34 2.48 1k9iJ1 GLU 298 HG3 0.11 0.06 0.05 -0.04 2.34 2.51 1k9iJ1 GLU 299 H 0.23 0.04 -0.31 -0.55 8.60 8.02 1k9iJ1 GLU 299 HA 0.09 0.08 0.29 -0.75 4.29 4.00 1k9iJ1 GLU 299 HB2 0.23 -0.00 0.06 -0.04 2.09 2.33 1k9iJ1 GLU 299 HB3 0.17 0.06 0.08 -0.04 1.99 2.26 1k9iJ1 GLU 299 HG2 0.10 0.03 -0.19 -0.04 2.34 2.24 1k9iJ1 GLU 299 HG3 0.19 0.08 -0.01 -0.04 2.34 2.56 1k9iJ1 GLN 300 H 0.16 0.34 -0.26 -0.55 8.47 8.17 1k9iJ1 GLN 300 HA 0.15 -0.02 0.38 -0.75 4.36 4.12 1k9iJ1 GLN 300 HB2 0.22 -0.08 0.06 -0.04 2.15 2.31 1k9iJ1 GLN 300 HB3 0.09 0.16 0.22 -0.04 2.02 2.45 1k9iJ1 GLN 300 HG2 -1.39 -0.02 -0.05 -0.04 2.40 0.90 1k9iJ1 GLN 300 HG3 -0.50 0.06 -0.28 -0.04 2.39 1.62 1k9iJ1 GLN 300 HE21 0.29 0.02 -0.11 -0.04 6.97 7.12 1k9iJ1 GLN 300 HE22 -0.28 0.07 -0.13 -0.04 7.69 7.30 1k9iJ1 ASN 301 H 0.03 0.55 -0.01 -0.55 8.53 8.55 1k9iJ1 ASN 301 HA -0.05 0.05 0.40 -0.75 4.76 4.41 1k9iJ1 ASN 301 HB2 0.06 0.06 0.13 -0.04 2.88 3.09 1k9iJ1 ASN 301 HB3 0.02 -0.02 0.03 -0.04 2.79 2.78 1k9iJ1 ASN 301 HD21 0.07 -0.02 -0.04 -0.04 7.03 7.00 1k9iJ1 ASN 301 HD22 0.00 0.04 0.01 -0.04 7.74 7.75 1k9iJ1 PHE 302 H 0.02 0.57 -0.19 -0.55 8.34 8.18 1k9iJ1 PHE 302 HA -0.26 0.04 0.48 -0.75 4.62 4.13 1k9iJ1 PHE 302 HB2 -0.69 -0.06 0.02 -0.04 3.15 2.38 1k9iJ1 PHE 302 HB3 -0.79 0.12 0.10 -0.04 3.06 2.45 1k9iJ1 PHE 302 HD2 -0.62 0.03 -0.06 -0.04 7.28 6.59 1k9iJ1 PHE 302 HE2 -0.57 0.00 -0.09 -0.04 7.38 6.68 1k9iJ1 PHE 302 HZ -0.21 0.01 -0.14 -0.04 7.32 6.93 1k9iJ1 LEU 303 H -0.15 0.47 -0.11 -0.55 8.37 8.03 1k9iJ1 LEU 303 HA -0.76 0.04 0.48 -0.75 4.35 3.35 1k9iJ1 LEU 303 HB2 0.03 0.09 0.07 -0.04 1.64 1.79 1k9iJ1 LEU 303 HB3 -0.63 -0.03 -0.03 -0.04 1.64 0.91 1k9iJ1 LEU 303 HG -0.07 0.40 0.02 -0.04 1.64 1.96 1k9iJ1 LEU 303 HD13 0.16 -0.04 -0.16 -0.04 0.93 0.84 1k9iJ1 LEU 303 HD23 -0.46 -0.01 -0.10 -0.04 0.89 0.28 1k9iJ1 GLN 304 H -0.11 0.52 -0.14 -0.55 8.47 8.20 1k9iJ1 GLN 304 HA -0.02 0.04 0.33 -0.75 4.36 3.96 1k9iJ1 GLN 304 HB2 0.09 0.05 0.06 -0.04 2.15 2.30 1k9iJ1 GLN 304 HB3 -0.03 0.06 0.05 -0.04 2.02 2.06 1k9iJ1 GLN 304 HG2 0.05 0.13 -0.08 -0.04 2.40 2.46 1k9iJ1 GLN 304 HG3 0.03 -0.01 -0.11 -0.04 2.39 2.25 1k9iJ1 GLN 304 HE21 0.25 0.07 -0.39 -0.04 6.97 6.87 1k9iJ1 GLN 304 HE22 0.12 0.42 -0.18 -0.04 7.69 8.01 1k9iJ1 LEU 305 H -0.24 0.32 -0.33 -0.55 8.37 7.58 1k9iJ1 LEU 305 HA -0.15 0.05 0.41 -0.75 4.35 3.91 1k9iJ1 LEU 305 HB2 -0.31 0.09 0.05 -0.04 1.64 1.43 1k9iJ1 LEU 305 HB3 -0.16 -0.05 0.06 -0.04 1.64 1.46 1k9iJ1 LEU 305 HG -0.18 0.34 0.26 -0.04 1.64 2.02 1k9iJ1 LEU 305 HD13 -0.07 -0.04 0.01 -0.04 0.93 0.79 1k9iJ1 LEU 305 HD23 -0.07 -0.05 0.00 -0.04 0.89 0.73 1k9iJ1 GLN 306 H -0.51 0.32 -0.26 -0.55 8.47 7.48 1k9iJ1 GLN 306 HA -0.37 -0.00 0.37 -0.75 4.36 3.61 1k9iJ1 GLN 306 HB2 -0.58 0.18 0.08 -0.04 2.15 1.79 1k9iJ1 GLN 306 HB3 -0.47 -0.04 0.02 -0.04 2.02 1.49 1k9iJ1 GLN 306 HG2 -0.99 0.37 0.25 -0.04 2.40 2.00 1k9iJ1 GLN 306 HG3 -0.91 -0.08 0.00 -0.04 2.39 1.37 1k9iJ1 GLN 306 HE21 -0.41 -0.05 -0.02 -0.04 6.97 6.45 1k9iJ1 GLN 306 HE22 -0.88 0.21 0.07 -0.04 7.69 7.05 1k9iJ1 SER 307 H -0.36 0.35 -0.36 -0.55 8.46 7.55 1k9iJ1 SER 307 HA -0.26 0.06 0.66 -0.75 4.49 4.20 1k9iJ1 SER 307 HB2 -0.08 0.21 0.09 -0.04 3.95 4.13 1k9iJ1 SER 307 HB3 -0.33 -0.07 0.01 -0.04 3.93 3.50 1k9iJ1 SER 308 H -0.18 0.28 -0.23 -0.55 8.46 7.79 1k9iJ1 SER 308 HA -0.06 0.04 0.52 -0.75 4.49 4.23 1k9iJ1 SER 308 HB2 -0.05 0.14 0.06 -0.04 3.95 4.05 1k9iJ1 SER 308 HB3 -0.11 -0.06 0.22 -0.04 3.93 3.94 1k9iJ1 ARG 309 H -0.16 0.66 0.01 -0.55 8.46 8.42 1k9iJ1 ARG 309 HA -0.10 0.02 0.40 -0.75 4.34 3.91 1k9iJ1 ARG 309 HB2 -0.18 0.04 0.16 -0.04 1.90 1.88 1k9iJ1 ARG 309 HB3 -0.13 -0.01 -0.01 -0.04 1.80 1.61 1k9iJ1 ARG 309 HG2 -0.10 -0.03 0.03 -0.04 1.67 1.53 1k9iJ1 ARG 309 HG3 -0.14 0.07 0.04 -0.04 1.67 1.60 1k9iJ1 ARG 309 HD2 -0.14 0.01 -0.01 -0.04 3.22 3.04 1k9iJ1 ARG 309 HD3 -0.10 -0.01 -0.01 -0.04 3.22 3.06 1k9iJ1 SER 310 H -0.20 0.22 -0.09 -0.55 8.46 7.85 1k9iJ1 SER 310 HA -0.18 0.03 0.29 -0.75 4.49 3.88 1k9iJ1 SER 310 HB2 -0.31 -0.01 0.03 -0.04 3.95 3.61 1k9iJ1 SER 310 HB3 -0.25 -0.03 0.09 -0.04 3.93 3.70 1k9iJ1 ASN 311 H -0.16 0.16 -0.98 -0.55 8.53 7.01 1k9iJ1 ASN 311 HA -0.14 0.05 0.28 -0.75 4.76 4.20 1k9iJ1 ASN 311 HB2 -0.16 0.17 0.01 -0.04 2.88 2.86 1k9iJ1 ASN 311 HB3 -0.17 -0.14 0.22 -0.04 2.79 2.66 1k9iJ1 ASN 311 HD21 -0.08 -0.08 0.03 -0.04 7.03 6.85 1k9iJ1 ASN 311 HD22 -0.11 -0.04 -0.15 -0.04 7.74 7.40 1k9iJ1 ARG 312 H -0.21 0.29 -0.08 -0.55 8.46 7.91 1k9iJ1 ARG 312 HA -0.27 0.16 0.95 -0.75 4.34 4.43 1k9iJ1 ARG 312 HB2 -0.40 -0.03 -0.02 -0.04 1.90 1.40 1k9iJ1 ARG 312 HB3 -0.57 -0.01 -0.11 -0.04 1.80 1.07 1k9iJ1 ARG 312 HG2 -0.63 0.02 -0.11 -0.04 1.67 0.91 1k9iJ1 ARG 312 HG3 -0.44 0.08 -0.39 -0.04 1.67 0.89 1k9iJ1 ARG 312 HD2 -0.67 -0.02 -0.05 -0.04 3.22 2.43 1k9iJ1 ARG 312 HD3 -1.89 -0.01 -0.06 -0.04 3.22 1.23 1k9iJ1 PHE 313 H -0.04 0.13 0.13 -0.55 8.34 8.01 1k9iJ1 PHE 313 HA -0.02 0.23 0.60 -0.75 4.62 4.68 1k9iJ1 PHE 313 HB2 -0.04 -0.04 0.18 -0.04 3.15 3.22 1k9iJ1 PHE 313 HB3 -0.16 -0.01 -0.03 -0.04 3.06 2.81 1k9iJ1 PHE 313 HD2 -0.02 0.07 -0.01 -0.04 7.28 7.28 1k9iJ1 PHE 313 HE2 0.00 -0.04 -0.04 -0.04 7.38 7.26 1k9iJ1 PHE 313 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.23 1k9iJ1 THR 314 H 0.18 0.44 0.24 -0.55 8.28 8.59 1k9iJ1 THR 314 HA 0.13 0.24 0.90 -0.75 4.39 4.91 1k9iJ1 THR 314 HB 0.14 -0.06 0.05 -0.04 4.32 4.41 1k9iJ1 THR 314 HG23 0.12 0.04 -0.33 -0.04 1.22 1.00 1k9iJ1 TRP 315 H 0.31 0.75 0.26 -0.55 7.97 8.74 1k9iJ1 TRP 315 HA 0.26 0.13 0.53 -0.75 4.62 4.78 1k9iJ1 TRP 315 HB2 0.33 -0.01 0.15 -0.04 3.23 3.66 1k9iJ1 TRP 315 HB3 0.32 -0.01 0.05 -0.04 3.23 3.54 1k9iJ1 TRP 315 HD1 0.24 0.07 -0.09 -0.04 7.22 7.40 1k9iJ1 TRP 315 HE1 0.19 0.24 0.18 -0.04 10.20 10.76 1k9iJ1 TRP 315 HE3 0.26 0.33 -0.07 -0.04 7.59 8.07 1k9iJ1 TRP 315 HZ2 0.14 0.19 -0.03 -0.04 7.44 7.70 1k9iJ1 TRP 315 HZ3 0.05 0.04 -0.37 -0.04 7.13 6.81 1k9iJ1 TRP 315 HH2 0.06 0.05 -0.40 -0.04 7.19 6.86 1k9iJ1 MET 316 H 0.54 0.51 0.38 -0.55 8.47 9.35 1k9iJ1 MET 316 HA 0.34 0.13 0.72 -0.75 4.52 4.96 1k9iJ1 MET 316 HB2 0.09 0.02 0.01 -0.04 2.15 2.23 1k9iJ1 MET 316 HB3 -0.14 0.05 -0.17 -0.04 2.03 1.73 1k9iJ1 MET 316 HG2 -0.26 0.10 -0.27 -0.04 2.63 2.16 1k9iJ1 MET 316 HG3 -0.18 -0.08 -0.27 -0.04 2.56 1.98 1k9iJ1 MET 316 HE3 -1.91 0.01 -0.33 -0.04 2.10 -0.17 1k9iJ1 GLY 317 H 0.30 0.79 0.05 -0.55 8.43 9.03 1k9iJ1 GLY 317 HA2 0.17 0.02 0.45 -0.51 4.01 4.15 1k9iJ1 GLY 317 HA3 0.26 0.17 0.43 -0.51 4.01 4.36 1k9iJ1 LEU 318 H 0.44 0.72 0.24 -0.55 8.37 9.23 1k9iJ1 LEU 318 HA -0.10 0.21 0.84 -0.75 4.35 4.55 1k9iJ1 LEU 318 HB2 -1.46 0.01 -0.33 -0.04 1.64 -0.18 1k9iJ1 LEU 318 HB3 -0.48 -0.04 -0.03 -0.04 1.64 1.04 1k9iJ1 LEU 318 HG 0.03 -0.05 -0.34 -0.04 1.64 1.25 1k9iJ1 LEU 318 HD13 -1.14 0.06 -0.38 -0.04 0.93 -0.56 1k9iJ1 LEU 318 HD23 -1.11 -0.01 -0.17 -0.04 0.89 -0.43 1k9iJ1 SER 319 H -0.00 0.72 0.32 -0.55 8.46 8.95 1k9iJ1 SER 319 HA -0.17 0.09 0.76 -0.75 4.49 4.42 1k9iJ1 SER 319 HB2 -0.92 0.38 0.37 -0.04 3.95 3.73 1k9iJ1 SER 319 HB3 -1.26 -0.03 -0.11 -0.04 3.93 2.50 1k9iJ1 ASP 320 H -1.10 0.37 0.09 -0.55 8.40 7.21 1k9iJ1 ASP 320 HA -0.57 0.42 0.80 -0.75 4.63 4.53 1k9iJ1 ASP 320 HB2 -0.93 0.07 -0.21 -0.04 2.71 1.60 1k9iJ1 ASP 320 HB3 -2.74 -0.04 -0.35 -0.04 2.70 -0.48 1k9iJ1 LEU 321 H -0.40 0.14 -0.22 -0.55 8.37 7.34 1k9iJ1 LEU 321 HA -0.28 0.09 0.47 -0.75 4.35 3.87 1k9iJ1 LEU 321 HB2 -0.22 -0.02 0.11 -0.04 1.64 1.47 1k9iJ1 LEU 321 HB3 -0.14 0.06 -0.05 -0.04 1.64 1.47 1k9iJ1 LEU 321 HG -0.51 0.08 0.07 -0.04 1.64 1.24 1k9iJ1 LEU 321 HD13 -0.28 0.00 -0.00 -0.04 0.93 0.60 1k9iJ1 LEU 321 HD23 -0.19 -0.01 0.00 -0.04 0.89 0.64 1k9iJ1 ASN 322 H -0.14 0.10 -0.03 -0.55 8.53 7.91 1k9iJ1 ASN 322 HA -0.08 0.07 0.37 -0.75 4.76 4.38 1k9iJ1 ASN 322 HB2 -0.05 -0.03 0.08 -0.04 2.88 2.84 1k9iJ1 ASN 322 HB3 -0.07 0.04 0.00 -0.04 2.79 2.72 1k9iJ1 ASN 322 HD21 -0.02 0.01 0.01 -0.04 7.03 6.99 1k9iJ1 ASN 322 HD22 -0.02 -0.03 0.02 -0.04 7.74 7.67 1k9iJ1 GLN 323 H -0.18 0.05 -0.70 -0.55 8.47 7.09 1k9iJ1 GLN 323 HA -0.10 0.11 0.64 -0.75 4.36 4.26 1k9iJ1 GLN 323 HB2 -0.06 0.01 -0.27 -0.04 2.15 1.79 1k9iJ1 GLN 323 HB3 -0.09 -0.01 0.09 -0.04 2.02 1.97 1k9iJ1 GLN 323 HG2 -0.04 -0.04 -0.02 -0.04 2.40 2.26 1k9iJ1 GLN 323 HG3 -0.06 0.09 -0.09 -0.04 2.39 2.28 1k9iJ1 GLN 323 HE21 -0.04 -0.04 0.02 -0.04 6.97 6.86 1k9iJ1 GLN 323 HE22 -0.05 0.08 -0.04 -0.04 7.69 7.64 1k9iJ1 GLU 324 H -0.14 0.14 0.01 -0.55 8.60 8.07 1k9iJ1 GLU 324 HA -0.27 0.10 0.41 -0.75 4.29 3.78 1k9iJ1 GLU 324 HB2 -0.12 0.03 0.14 -0.04 2.09 2.10 1k9iJ1 GLU 324 HB3 -0.09 -0.00 0.07 -0.04 1.99 1.92 1k9iJ1 GLU 324 HG2 -0.08 0.00 -0.00 -0.04 2.34 2.21 1k9iJ1 GLU 324 HG3 -0.09 0.02 -0.13 -0.04 2.34 2.10 1k9iJ1 GLY 325 H -0.28 0.08 0.14 -0.55 8.43 7.82 1k9iJ1 GLY 325 HA2 0.01 -0.03 0.37 -0.51 4.01 3.85 1k9iJ1 GLY 325 HA3 -0.04 0.13 0.47 -0.51 4.01 4.06 1k9iJ1 THR 326 H -0.20 0.75 -0.48 -0.55 8.28 7.80 1k9iJ1 THR 326 HA 0.07 0.11 0.90 -0.75 4.39 4.72 1k9iJ1 THR 326 HB -0.08 0.10 0.17 -0.04 4.32 4.47 1k9iJ1 THR 326 HG23 0.02 -0.02 -0.12 -0.04 1.22 1.06 1k9iJ1 TRP 327 H 0.38 0.22 0.06 -0.55 7.97 8.07 1k9iJ1 TRP 327 HA -0.05 0.13 0.50 -0.75 4.62 4.44 1k9iJ1 TRP 327 HB2 0.12 0.04 0.06 -0.04 3.23 3.41 1k9iJ1 TRP 327 HB3 -0.04 -0.03 -0.18 -0.04 3.23 2.94 1k9iJ1 TRP 327 HD1 0.06 0.19 -0.11 -0.04 7.22 7.33 1k9iJ1 TRP 327 HE1 -0.17 0.03 -0.07 -0.04 10.20 9.96 1k9iJ1 TRP 327 HE3 -0.09 0.01 -0.44 -0.04 7.59 7.04 1k9iJ1 TRP 327 HZ2 -0.13 -0.01 -0.06 -0.04 7.44 7.20 1k9iJ1 TRP 327 HZ3 -0.08 0.05 -0.29 -0.04 7.13 6.77 1k9iJ1 TRP 327 HH2 0.03 -0.05 -0.35 -0.04 7.19 6.78 1k9iJ1 GLN 328 H -0.03 0.67 0.34 -0.55 8.47 8.91 1k9iJ1 GLN 328 HA 0.04 0.03 0.95 -0.75 4.36 4.63 1k9iJ1 GLN 328 HB2 0.03 -0.00 -0.17 -0.04 2.15 1.97 1k9iJ1 GLN 328 HB3 0.02 -0.04 0.04 -0.04 2.02 2.00 1k9iJ1 GLN 328 HG2 0.14 0.04 -0.21 -0.04 2.40 2.34 1k9iJ1 GLN 328 HG3 0.12 -0.04 -0.07 -0.04 2.39 2.36 1k9iJ1 GLN 328 HE21 0.06 -0.11 0.00 -0.04 6.97 6.87 1k9iJ1 GLN 328 HE22 0.09 0.60 0.14 -0.04 7.69 8.48 1k9iJ1 TRP 329 H 0.24 0.46 0.09 -0.55 7.97 8.21 1k9iJ1 TRP 329 HA 0.12 0.27 0.79 -0.75 4.62 5.05 1k9iJ1 TRP 329 HB2 0.07 0.02 0.10 -0.04 3.23 3.38 1k9iJ1 TRP 329 HB3 0.05 -0.04 0.15 -0.04 3.23 3.35 1k9iJ1 TRP 329 HD1 0.09 0.44 -0.12 -0.04 7.22 7.59 1k9iJ1 TRP 329 HE1 -0.02 -0.11 -0.01 -0.04 10.20 10.02 1k9iJ1 TRP 329 HE3 -0.00 0.40 0.09 -0.04 7.59 8.04 1k9iJ1 TRP 329 HZ2 -0.29 -0.02 -0.06 -0.04 7.44 7.03 1k9iJ1 TRP 329 HZ3 -0.23 0.08 -0.11 -0.04 7.13 6.83 1k9iJ1 TRP 329 HH2 -0.61 0.01 -0.09 -0.04 7.19 6.46 1k9iJ1 VAL 330 H 0.36 0.54 0.21 -0.55 8.24 8.80 1k9iJ1 VAL 330 HA 0.17 0.06 0.25 -0.75 4.13 3.85 1k9iJ1 VAL 330 HB -0.04 0.01 0.10 -0.04 2.12 2.14 1k9iJ1 VAL 330 HG13 0.01 -0.01 0.01 -0.04 0.97 0.93 1k9iJ1 VAL 330 HG23 0.08 0.01 -0.01 -0.04 0.95 0.99 1k9iJ1 ASP 331 H 0.22 -0.00 -0.58 -0.55 8.40 7.49 1k9iJ1 ASP 331 HA 0.06 0.16 0.65 -0.75 4.63 4.75 1k9iJ1 ASP 331 HB2 0.05 0.03 0.06 -0.04 2.71 2.81 1k9iJ1 ASP 331 HB3 0.06 -0.01 0.01 -0.04 2.70 2.73 1k9iJ1 GLY 332 H 0.19 0.49 -0.16 -0.55 8.43 8.40 1k9iJ1 GLY 332 HA2 0.11 0.02 0.25 -0.51 4.01 3.87 1k9iJ1 GLY 332 HA3 0.09 0.18 0.82 -0.51 4.01 4.59 1k9iJ1 SER 333 H 0.14 0.06 -0.15 -0.55 8.46 7.97 1k9iJ1 SER 333 HA 0.15 0.08 0.36 -0.75 4.49 4.32 1k9iJ1 SER 333 HB2 0.17 0.09 0.05 -0.04 3.95 4.22 1k9iJ1 SER 333 HB3 0.11 -0.01 0.10 -0.04 3.93 4.09 1k9iJ1 PRO 334 HA 0.19 0.01 0.60 -0.51 4.44 4.73 1k9iJ1 PRO 334 HB2 0.16 0.09 0.03 -0.04 2.28 2.51 1k9iJ1 PRO 334 HB3 0.12 0.03 0.14 -0.04 2.02 2.27 1k9iJ1 PRO 334 HG2 0.16 -0.02 -0.01 -0.04 2.03 2.13 1k9iJ1 PRO 334 HG3 0.11 0.02 0.06 -0.04 2.03 2.18 1k9iJ1 PRO 334 HD2 0.14 -0.01 0.21 -0.04 3.68 3.98 1k9iJ1 PRO 334 HD3 0.12 0.18 0.19 -0.04 3.65 4.09 1k9iJ1 LEU 335 H 0.19 0.56 0.36 -0.55 8.37 8.93 1k9iJ1 LEU 335 HA 0.55 -0.02 0.52 -0.75 4.35 4.65 1k9iJ1 LEU 335 HB2 -0.03 -0.10 -0.05 -0.04 1.64 1.42 1k9iJ1 LEU 335 HB3 0.25 0.11 0.20 -0.04 1.64 2.15 1k9iJ1 LEU 335 HG 0.32 0.22 -0.24 -0.04 1.64 1.90 1k9iJ1 LEU 335 HD13 0.37 -0.06 -0.05 -0.04 0.93 1.15 1k9iJ1 LEU 335 HD23 0.25 -0.03 -0.08 -0.04 0.89 0.99 1k9iJ1 LEU 336 H 0.64 0.06 0.17 -0.55 8.37 8.69 1k9iJ1 LEU 336 HA 0.24 0.19 0.49 -0.75 4.35 4.51 1k9iJ1 LEU 336 HB2 0.49 -0.11 0.06 -0.04 1.64 2.04 1k9iJ1 LEU 336 HB3 0.13 -0.07 0.12 -0.04 1.64 1.79 1k9iJ1 LEU 336 HG 0.38 0.09 0.06 -0.04 1.64 2.14 1k9iJ1 LEU 336 HD13 0.15 -0.01 0.02 -0.04 0.93 1.05 1k9iJ1 LEU 336 HD23 0.16 0.02 -0.02 -0.04 0.89 1.01 1k9iJ1 PRO 337 HA 0.09 0.16 0.51 -0.51 4.44 4.69 1k9iJ1 PRO 337 HB2 0.00 -0.02 0.08 -0.04 2.28 2.30 1k9iJ1 PRO 337 HB3 0.03 0.08 0.06 -0.04 2.02 2.15 1k9iJ1 PRO 337 HG2 0.05 0.06 0.08 -0.04 2.03 2.18 1k9iJ1 PRO 337 HG3 0.08 0.12 0.05 -0.04 2.03 2.25 1k9iJ1 PRO 337 HD2 0.06 0.04 0.22 -0.04 3.68 3.96 1k9iJ1 PRO 337 HD3 0.12 0.20 0.23 -0.04 3.65 4.16 1k9iJ1 SER 338 H -0.07 0.15 -0.01 -0.55 8.46 7.98 1k9iJ1 SER 338 HA -0.17 0.10 0.29 -0.75 4.49 3.96 1k9iJ1 SER 338 HB2 -0.29 0.03 -0.02 -0.04 3.95 3.62 1k9iJ1 SER 338 HB3 -0.18 0.04 0.09 -0.04 3.93 3.84 1k9iJ1 PHE 339 H -0.17 0.06 -0.49 -0.55 8.34 7.20 1k9iJ1 PHE 339 HA -0.34 0.04 0.31 -0.75 4.62 3.88 1k9iJ1 PHE 339 HB2 0.14 0.17 -0.05 -0.04 3.15 3.37 1k9iJ1 PHE 339 HB3 0.10 -0.01 -0.09 -0.04 3.06 3.02 1k9iJ1 PHE 339 HD2 0.45 0.00 -0.07 -0.04 7.28 7.62 1k9iJ1 PHE 339 HE2 0.21 0.01 -0.23 -0.04 7.38 7.33 1k9iJ1 PHE 339 HZ 0.09 -0.01 -0.49 -0.04 7.32 6.87 1k9iJ1 LYS 340 H 0.01 0.34 -0.22 -0.55 8.42 7.99 1k9iJ1 LYS 340 HA -0.23 -0.07 0.28 -0.75 4.32 3.55 1k9iJ1 LYS 340 HB2 0.03 0.10 0.06 -0.04 1.87 2.02 1k9iJ1 LYS 340 HB3 0.22 -0.03 0.15 -0.04 1.79 2.09 1k9iJ1 LYS 340 HG2 0.20 -0.10 0.05 -0.04 1.46 1.58 1k9iJ1 LYS 340 HG3 0.12 0.05 0.30 -0.04 1.46 1.89 1k9iJ1 LYS 340 HD2 0.12 -0.05 0.03 -0.04 1.69 1.75 1k9iJ1 LYS 340 HD3 0.21 -0.02 0.03 -0.04 1.68 1.85 1k9iJ1 LYS 340 HE2 0.26 -0.05 -0.12 -0.04 2.99 3.04 1k9iJ1 LYS 340 HE3 0.19 -0.02 -0.44 -0.04 2.99 2.67 1k9iJ1 GLN 341 H -0.49 0.27 -0.98 -0.55 8.47 6.73 1k9iJ1 GLN 341 HA -0.16 0.09 0.57 -0.75 4.36 4.10 1k9iJ1 GLN 341 HB2 -0.24 -0.05 0.12 -0.04 2.15 1.94 1k9iJ1 GLN 341 HB3 -0.26 -0.03 0.06 -0.04 2.02 1.74 1k9iJ1 GLN 341 HG2 -0.72 0.56 0.16 -0.04 2.40 2.36 1k9iJ1 GLN 341 HG3 -1.39 0.03 -0.20 -0.04 2.39 0.80 1k9iJ1 GLN 341 HE21 -0.11 -0.08 -0.02 -0.04 6.97 6.71 1k9iJ1 GLN 341 HE22 -0.33 0.06 -0.02 -0.04 7.69 7.35 1k9iJ1 TYR 342 H -0.77 0.56 -0.01 -0.55 8.29 7.51 1k9iJ1 TYR 342 HA -0.35 0.17 0.71 -0.75 4.56 4.33 1k9iJ1 TYR 342 HB2 -2.09 -0.01 0.01 -0.04 3.06 0.93 1k9iJ1 TYR 342 HB3 -1.25 -0.09 0.03 -0.04 2.98 1.64 1k9iJ1 TYR 342 HD2 -0.29 0.02 -0.03 -0.04 7.15 6.81 1k9iJ1 TYR 342 HE2 0.17 -0.06 -0.07 -0.04 6.85 6.84 1k9iJ1 TRP 343 H -0.37 0.17 -0.22 -0.55 7.97 7.00 1k9iJ1 TRP 343 HA -0.09 -0.14 0.34 -0.75 4.62 3.97 1k9iJ1 TRP 343 HB2 -0.15 0.10 0.01 -0.04 3.23 3.14 1k9iJ1 TRP 343 HB3 -0.10 0.03 -0.11 -0.04 3.23 3.01 1k9iJ1 TRP 343 HD1 -0.21 0.37 0.15 -0.04 7.22 7.49 1k9iJ1 TRP 343 HE1 -0.23 -0.02 0.00 -0.04 10.20 9.91 1k9iJ1 TRP 343 HE3 -0.05 0.05 -0.35 -0.04 7.59 7.20 1k9iJ1 TRP 343 HZ2 -1.28 -0.00 -0.11 -0.04 7.44 6.00 1k9iJ1 TRP 343 HZ3 -0.36 -0.07 -0.39 -0.04 7.13 6.27 1k9iJ1 TRP 343 HH2 -2.57 -0.04 -0.20 -0.04 7.19 4.34 1k9iJ1 ASN 344 H 0.27 0.38 0.26 -0.55 8.53 8.89 1k9iJ1 ASN 344 HA 0.08 0.10 0.53 -0.75 4.76 4.72 1k9iJ1 ASN 344 HB2 0.12 0.01 0.10 -0.04 2.88 3.07 1k9iJ1 ASN 344 HB3 0.08 -0.07 0.11 -0.04 2.79 2.87 1k9iJ1 ASN 344 HD21 0.13 0.50 -0.10 -0.04 7.03 7.52 1k9iJ1 ASN 344 HD22 0.12 -0.09 -0.12 -0.04 7.74 7.61 1k9iJ1 ARG 345 H 0.05 0.09 0.13 -0.55 8.46 8.17 1k9iJ1 ARG 345 HA 0.02 0.06 0.37 -0.75 4.34 4.04 1k9iJ1 ARG 345 HB2 0.02 0.02 0.15 -0.04 1.90 2.05 1k9iJ1 ARG 345 HB3 0.02 -0.02 0.12 -0.04 1.80 1.88 1k9iJ1 ARG 345 HG2 0.00 0.03 -0.18 -0.04 1.67 1.48 1k9iJ1 ARG 345 HG3 0.00 0.01 0.03 -0.04 1.67 1.68 1k9iJ1 ARG 345 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 1k9iJ1 ARG 345 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 1k9iJ1 GLY 346 H -0.01 0.16 0.16 -0.55 8.43 8.19 1k9iJ1 GLY 346 HA2 -0.04 0.01 0.30 -0.51 4.01 3.76 1k9iJ1 GLY 346 HA3 -0.02 0.07 0.49 -0.51 4.01 4.03 1k9iJ1 GLU 347 H -0.02 0.57 -0.24 -0.55 8.60 8.36 1k9iJ1 GLU 347 HA -0.16 -0.05 0.74 -0.75 4.29 4.07 1k9iJ1 GLU 347 HB2 0.19 0.08 0.04 -0.04 2.09 2.36 1k9iJ1 GLU 347 HB3 0.04 -0.23 0.09 -0.04 1.99 1.85 1k9iJ1 GLU 347 HG2 0.06 0.19 -0.39 -0.04 2.34 2.15 1k9iJ1 GLU 347 HG3 0.13 0.05 0.07 -0.04 2.34 2.55 1k9iJ1 PRO 348 HA -0.34 -0.09 0.46 -0.51 4.44 3.96 1k9iJ1 PRO 348 HB2 -0.10 -0.03 0.02 -0.04 2.28 2.13 1k9iJ1 PRO 348 HB3 -1.17 -0.01 0.05 -0.04 2.02 0.85 1k9iJ1 PRO 348 HG2 -0.34 0.06 0.12 -0.04 2.03 1.83 1k9iJ1 PRO 348 HG3 -0.64 0.03 0.06 -0.04 2.03 1.43 1k9iJ1 PRO 348 HD2 -0.97 0.19 0.44 -0.04 3.68 3.29 1k9iJ1 PRO 348 HD3 -3.30 0.05 0.06 -0.04 3.65 0.41 1k9iJ1 ASN 349 H -0.07 0.03 0.25 -0.55 8.53 8.19 1k9iJ1 ASN 349 HA -0.07 0.31 0.97 -0.75 4.76 5.22 1k9iJ1 ASN 349 HB2 -0.03 -0.04 0.18 -0.04 2.88 2.95 1k9iJ1 ASN 349 HB3 -0.05 0.41 0.15 -0.04 2.79 3.26 1k9iJ1 ASN 349 HD21 -0.00 -0.01 -0.00 -0.04 7.03 6.97 1k9iJ1 ASN 349 HD22 -0.02 0.14 -0.02 -0.04 7.74 7.80 1k9iJ1 ASN 350 H 0.00 0.01 0.05 -0.55 8.53 8.04 1k9iJ1 ASN 350 HA 0.03 -0.02 0.35 -0.75 4.76 4.37 1k9iJ1 ASN 350 HB2 0.01 0.04 -0.05 -0.04 2.88 2.83 1k9iJ1 ASN 350 HB3 -0.02 0.15 -0.09 -0.04 2.79 2.79 1k9iJ1 ASN 350 HD21 -0.06 0.02 0.02 -0.04 7.03 6.97 1k9iJ1 ASN 350 HD22 -0.04 0.08 0.04 -0.04 7.74 7.78 1k9iJ1 VAL 351 H 0.00 0.02 -0.41 -0.55 8.24 7.31 1k9iJ1 VAL 351 HA -0.01 0.12 0.50 -0.75 4.13 4.00 1k9iJ1 VAL 351 HB 0.01 -0.03 0.08 -0.04 2.12 2.14 1k9iJ1 VAL 351 HG13 0.00 0.01 -0.08 -0.04 0.97 0.87 1k9iJ1 VAL 351 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.89 1k9iJ1 GLY 352 H -0.01 0.21 0.23 -0.55 8.43 8.32 1k9iJ1 GLY 352 HA2 -0.00 0.02 0.35 -0.51 4.01 3.87 1k9iJ1 GLY 352 HA3 0.00 0.07 0.44 -0.51 4.01 4.02 1k9iJ1 GLU 353 H -0.01 0.36 -0.67 -0.55 8.60 7.74 1k9iJ1 GLU 353 HA -0.03 0.05 0.23 -0.75 4.29 3.78 1k9iJ1 GLU 353 HB2 -0.03 -0.03 -0.25 -0.04 2.09 1.74 1k9iJ1 GLU 353 HB3 -0.03 0.13 0.43 -0.04 1.99 2.48 1k9iJ1 GLU 353 HG2 -0.05 0.00 0.00 -0.04 2.34 2.25 1k9iJ1 GLU 353 HG3 -0.07 -0.08 -0.13 -0.04 2.34 2.02 1k9iJ1 GLU 354 H 0.00 0.07 -0.13 -0.55 8.60 7.99 1k9iJ1 GLU 354 HA 0.02 0.08 0.46 -0.75 4.29 4.10 1k9iJ1 GLU 354 HB2 0.10 -0.12 -0.16 -0.04 2.09 1.86 1k9iJ1 GLU 354 HB3 0.11 -0.11 -0.60 -0.04 1.99 1.36 1k9iJ1 GLU 354 HG2 0.05 -0.00 -0.27 -0.04 2.34 2.08 1k9iJ1 GLU 354 HG3 0.03 0.02 -0.37 -0.04 2.34 1.98 1k9iJ1 ASP 355 H -0.10 0.12 0.10 -0.55 8.40 7.98 1k9iJ1 ASP 355 HA -0.29 0.25 0.98 -0.75 4.63 4.81 1k9iJ1 ASP 355 HB2 -0.30 -0.00 0.03 -0.04 2.71 2.40 1k9iJ1 ASP 355 HB3 -0.46 -0.13 -0.09 -0.04 2.70 1.98 1k9iJ1 CYS 356 H 0.05 0.34 0.08 -0.55 8.50 8.42 1k9iJ1 CYS 356 HA -0.40 0.22 1.10 -0.75 4.58 4.75 1k9iJ1 CYS 356 HB2 -0.39 0.05 0.02 -0.04 2.97 2.61 1k9iJ1 CYS 356 HB3 -0.98 0.14 0.05 -0.04 2.97 2.14 1k9iJ1 ALA 357 H 0.15 0.66 0.38 -0.55 8.40 9.05 1k9iJ1 ALA 357 HA 0.17 0.24 0.83 -0.75 4.34 4.82 1k9iJ1 ALA 357 HB3 -0.36 -0.02 0.01 -0.04 1.41 1.00 1k9iJ1 GLU 358 H -0.00 0.38 0.36 -0.55 8.60 8.79 1k9iJ1 GLU 358 HA 0.12 0.23 0.78 -0.75 4.29 4.67 1k9iJ1 GLU 358 HB2 -0.12 0.01 -0.26 -0.04 2.09 1.69 1k9iJ1 GLU 358 HB3 -0.06 -0.03 -0.36 -0.04 1.99 1.50 1k9iJ1 GLU 358 HG2 -0.02 0.06 -0.15 -0.04 2.34 2.18 1k9iJ1 GLU 358 HG3 -0.05 -0.03 -0.53 -0.04 2.34 1.69 1k9iJ1 PHE 359 H 0.32 0.68 0.24 -0.55 8.34 9.02 1k9iJ1 PHE 359 HA 0.03 0.13 0.60 -0.75 4.62 4.63 1k9iJ1 PHE 359 HB2 -0.01 -0.03 0.16 -0.04 3.15 3.23 1k9iJ1 PHE 359 HB3 0.00 0.08 -0.05 -0.04 3.06 3.05 1k9iJ1 PHE 359 HD2 0.00 0.18 -0.11 -0.04 7.28 7.30 1k9iJ1 PHE 359 HE2 -0.02 0.01 -0.15 -0.04 7.38 7.18 1k9iJ1 PHE 359 HZ -0.07 -0.08 -0.13 -0.04 7.32 6.99 1k9iJ1 SER 360 H 0.20 0.83 0.21 -0.55 8.46 9.15 1k9iJ1 SER 360 HA 0.30 0.11 0.69 -0.75 4.49 4.83 1k9iJ1 SER 360 HB2 -0.10 -0.02 -0.32 -0.04 3.95 3.47 1k9iJ1 SER 360 HB3 0.05 -0.02 -0.15 -0.04 3.93 3.78 1k9iJ1 GLY 361 H 0.19 0.20 -0.02 -0.55 8.43 8.26 1k9iJ1 GLY 361 HA2 0.08 0.08 0.30 -0.51 4.01 3.97 1k9iJ1 GLY 361 HA3 0.10 -0.02 0.45 -0.51 4.01 4.03 1k9iJ1 ASN 362 H 0.08 0.10 0.21 -0.55 8.53 8.37 1k9iJ1 ASN 362 HA 0.05 0.20 0.76 -0.75 4.76 5.02 1k9iJ1 ASN 362 HB2 0.05 -0.01 0.09 -0.04 2.88 2.96 1k9iJ1 ASN 362 HB3 0.04 0.00 0.16 -0.04 2.79 2.95 1k9iJ1 ASN 362 HD21 0.02 0.01 -0.01 -0.04 7.03 7.02 1k9iJ1 ASN 362 HD22 0.03 -0.01 0.04 -0.04 7.74 7.77 1k9iJ1 GLY 363 H 0.13 0.35 -0.17 -0.55 8.43 8.20 1k9iJ1 GLY 363 HA2 0.14 0.11 0.66 -0.51 4.01 4.42 1k9iJ1 GLY 363 HA3 0.09 0.15 0.34 -0.51 4.01 4.08 1k9iJ1 TRP 364 H 0.10 0.44 0.14 -0.55 7.97 8.11 1k9iJ1 TRP 364 HA -0.13 0.33 0.99 -0.75 4.62 5.06 1k9iJ1 TRP 364 HB2 -0.54 -0.07 -0.15 -0.04 3.23 2.43 1k9iJ1 TRP 364 HB3 -0.53 -0.07 0.00 -0.04 3.23 2.60 1k9iJ1 TRP 364 HD1 -0.20 0.00 -0.64 -0.04 7.22 6.34 1k9iJ1 TRP 364 HE1 -0.25 0.01 -0.15 -0.04 10.20 9.77 1k9iJ1 TRP 364 HE3 -2.16 -0.01 -0.18 -0.04 7.59 5.20 1k9iJ1 TRP 364 HZ2 0.03 -0.04 -0.10 -0.04 7.44 7.28 1k9iJ1 TRP 364 HZ3 -0.70 -0.00 -0.17 -0.04 7.13 6.22 1k9iJ1 TRP 364 HH2 0.04 -0.04 -0.12 -0.04 7.19 7.03 1k9iJ1 ASN 365 H 0.16 0.39 0.33 -0.55 8.53 8.86 1k9iJ1 ASN 365 HA 0.32 0.03 0.63 -0.75 4.76 4.98 1k9iJ1 ASN 365 HB2 0.09 0.11 -0.13 -0.04 2.88 2.91 1k9iJ1 ASN 365 HB3 0.02 0.02 -0.13 -0.04 2.79 2.65 1k9iJ1 ASN 365 HD21 -0.05 0.02 -0.16 -0.04 7.03 6.80 1k9iJ1 ASN 365 HD22 -0.14 -0.03 -0.26 -0.04 7.74 7.26 1k9iJ1 ASP 366 H 0.15 0.09 0.17 -0.55 8.40 8.26 1k9iJ1 ASP 366 HA 0.32 0.37 0.79 -0.75 4.63 5.35 1k9iJ1 ASP 366 HB2 0.48 0.10 -0.09 -0.04 2.71 3.16 1k9iJ1 ASP 366 HB3 0.16 0.01 -0.00 -0.04 2.70 2.83 1k9iJ1 ASP 367 H 0.30 0.74 0.29 -0.55 8.40 9.17 1k9iJ1 ASP 367 HA 0.10 0.16 0.73 -0.75 4.63 4.87 1k9iJ1 ASP 367 HB2 0.03 0.02 -0.30 -0.04 2.71 2.42 1k9iJ1 ASP 367 HB3 0.24 0.08 -0.15 -0.04 2.70 2.83 1k9iJ1 LYS 368 H 0.13 0.20 0.11 -0.55 8.42 8.31 1k9iJ1 LYS 368 HA 0.06 0.03 0.58 -0.75 4.32 4.23 1k9iJ1 LYS 368 HB2 0.13 0.01 0.15 -0.04 1.87 2.11 1k9iJ1 LYS 368 HB3 0.08 -0.07 0.08 -0.04 1.79 1.84 1k9iJ1 LYS 368 HG2 0.04 0.05 0.02 -0.04 1.46 1.54 1k9iJ1 LYS 368 HG3 0.04 0.20 -0.05 -0.04 1.46 1.61 1k9iJ1 LYS 368 HD2 0.07 -0.21 0.09 -0.04 1.69 1.59 1k9iJ1 LYS 368 HD3 0.06 0.00 0.05 -0.04 1.68 1.75 1k9iJ1 LYS 368 HE2 0.03 0.18 -0.15 -0.04 2.99 3.01 1k9iJ1 LYS 368 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 1k9iJ1 CYS 369 H -0.03 0.14 0.27 -0.55 8.50 8.33 1k9iJ1 CYS 369 HA -0.32 0.17 0.43 -0.75 4.58 4.12 1k9iJ1 CYS 369 HB2 -0.04 0.04 0.07 -0.04 2.97 3.01 1k9iJ1 CYS 369 HB3 -0.04 -0.06 0.14 -0.04 2.97 2.97 1k9iJ1 ASN 370 H 0.08 0.07 -0.31 -0.55 8.53 7.82 1k9iJ1 ASN 370 HA 0.06 0.07 0.64 -0.75 4.76 4.77 1k9iJ1 ASN 370 HB2 0.04 0.04 0.09 -0.04 2.88 3.01 1k9iJ1 ASN 370 HB3 0.00 -0.01 0.06 -0.04 2.79 2.81 1k9iJ1 ASN 370 HD21 0.04 0.03 -0.04 -0.04 7.03 7.02 1k9iJ1 ASN 370 HD22 0.03 0.02 -0.03 -0.04 7.74 7.72 1k9iJ1 LEU 371 H 0.32 0.30 -0.31 -0.55 8.37 8.13 1k9iJ1 LEU 371 HA 0.19 0.06 0.50 -0.75 4.35 4.34 1k9iJ1 LEU 371 HB2 0.39 0.11 0.01 -0.04 1.64 2.12 1k9iJ1 LEU 371 HB3 0.16 0.11 -0.07 -0.04 1.64 1.80 1k9iJ1 LEU 371 HG 0.17 -0.12 0.01 -0.04 1.64 1.66 1k9iJ1 LEU 371 HD13 0.08 0.00 0.00 -0.04 0.93 0.98 1k9iJ1 LEU 371 HD23 0.10 0.01 -0.06 -0.04 0.89 0.90 1k9iJ1 ALA 372 H 0.16 0.11 0.09 -0.55 8.40 8.21 1k9iJ1 ALA 372 HA 0.34 0.07 -0.11 -0.75 4.34 3.88 1k9iJ1 ALA 372 HB3 0.09 0.03 -0.14 -0.04 1.41 1.35 1k9iJ1 LYS 373 H 0.34 0.59 0.18 -0.55 8.42 8.98 1k9iJ1 LYS 373 HA -0.16 0.11 0.65 -0.75 4.32 4.16 1k9iJ1 LYS 373 HB2 -1.53 -0.01 -0.06 -0.04 1.87 0.23 1k9iJ1 LYS 373 HB3 -0.44 0.15 -0.00 -0.04 1.79 1.45 1k9iJ1 LYS 373 HG2 -0.23 0.06 -0.15 -0.04 1.46 1.10 1k9iJ1 LYS 373 HG3 -0.34 -0.05 -0.84 -0.04 1.46 0.19 1k9iJ1 LYS 373 HD2 -2.88 -0.01 -0.25 -0.04 1.69 -1.49 1k9iJ1 LYS 373 HD3 -0.74 -0.03 -0.27 -0.04 1.68 0.60 1k9iJ1 LYS 373 HE2 -0.33 -0.02 -0.20 -0.04 2.99 2.40 1k9iJ1 LYS 373 HE3 -0.54 -0.05 -0.19 -0.04 2.99 2.17 1k9iJ1 PHE 374 H 0.13 0.43 0.26 -0.55 8.34 8.61 1k9iJ1 PHE 374 HA 0.08 0.26 0.56 -0.75 4.62 4.77 1k9iJ1 PHE 374 HB2 -0.08 0.05 -0.04 -0.04 3.15 3.04 1k9iJ1 PHE 374 HB3 -0.20 0.02 0.10 -0.04 3.06 2.94 1k9iJ1 PHE 374 HD2 -0.14 0.12 -0.18 -0.04 7.28 7.04 1k9iJ1 PHE 374 HE2 -0.10 0.09 -0.07 -0.04 7.38 7.26 1k9iJ1 PHE 374 HZ -0.07 -0.01 -0.04 -0.04 7.32 7.15 1k9iJ1 TRP 375 H -0.15 0.23 0.30 -0.55 7.97 7.80 1k9iJ1 TRP 375 HA 0.21 0.15 0.61 -0.75 4.62 4.84 1k9iJ1 TRP 375 HB2 0.24 -0.01 0.09 -0.04 3.23 3.52 1k9iJ1 TRP 375 HB3 0.33 0.11 -0.35 -0.04 3.23 3.28 1k9iJ1 TRP 375 HD1 0.12 0.02 -0.51 -0.04 7.22 6.81 1k9iJ1 TRP 375 HE1 0.17 -0.00 -0.22 -0.04 10.20 10.10 1k9iJ1 TRP 375 HE3 0.17 0.13 -0.01 -0.04 7.59 7.84 1k9iJ1 TRP 375 HZ2 0.15 0.03 -0.11 -0.04 7.44 7.47 1k9iJ1 TRP 375 HZ3 0.08 -0.07 -0.43 -0.04 7.13 6.66 1k9iJ1 TRP 375 HH2 0.11 -0.02 -0.11 -0.04 7.19 7.13 1k9iJ1 ILE 376 H 0.46 0.29 0.23 -0.55 8.25 8.68 1k9iJ1 ILE 376 HA -0.03 0.56 1.28 -0.75 4.18 5.23 1k9iJ1 ILE 376 HB 0.16 -0.07 0.12 -0.04 1.89 2.06 1k9iJ1 ILE 376 HG12 -0.22 0.09 -0.12 -0.04 1.49 1.20 1k9iJ1 ILE 376 HG13 -0.04 -0.10 -0.37 -0.04 1.21 0.66 1k9iJ1 ILE 376 HG23 0.06 0.01 -0.06 -0.04 0.93 0.90 1k9iJ1 ILE 376 HD13 -0.37 -0.01 -0.09 -0.04 0.88 0.37 1k9iJ1 CYS 377 H 0.13 0.38 0.41 -0.55 8.50 8.87 1k9iJ1 CYS 377 HA 0.25 0.14 0.85 -0.75 4.58 5.07 1k9iJ1 CYS 377 HB2 0.15 -0.01 0.04 -0.04 2.97 3.11 1k9iJ1 CYS 377 HB3 0.30 0.05 0.01 -0.04 2.97 3.29 1k9iJ1 LYS 378 H 0.18 0.33 0.34 -0.55 8.42 8.72 1k9iJ1 LYS 378 HA 0.06 0.34 0.92 -0.75 4.32 4.89 1k9iJ1 LYS 378 HB2 0.20 -0.03 -0.14 -0.04 1.87 1.86 1k9iJ1 LYS 378 HB3 0.09 0.00 0.03 -0.04 1.79 1.87 1k9iJ1 LYS 378 HG2 -0.12 0.05 -0.01 -0.04 1.46 1.33 1k9iJ1 LYS 378 HG3 -0.58 0.02 0.01 -0.04 1.46 0.87 1k9iJ1 LYS 378 HD2 0.21 -0.05 -0.05 -0.04 1.69 1.75 1k9iJ1 LYS 378 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.61 1k9iJ1 LYS 378 HE2 -0.05 -0.00 -0.05 -0.04 2.99 2.85 1k9iJ1 LYS 378 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1k9iJ1 LYS 379 H -0.15 0.18 0.24 -0.55 8.42 8.13 1k9iJ1 LYS 379 HA -0.02 -0.06 0.42 -0.75 4.32 3.90 1k9iJ1 LYS 379 HB2 -0.01 -0.00 0.29 -0.04 1.87 2.10 1k9iJ1 LYS 379 HB3 0.06 0.26 0.62 -0.04 1.79 2.69 1k9iJ1 LYS 379 HG2 0.16 -0.07 -0.19 -0.04 1.46 1.31 1k9iJ1 LYS 379 HG3 -0.06 0.15 -0.10 -0.04 1.46 1.40 1k9iJ1 LYS 379 HD2 -0.09 0.01 0.08 -0.04 1.69 1.66 1k9iJ1 LYS 379 HD3 0.01 0.10 0.00 -0.04 1.68 1.75 1k9iJ1 LYS 379 HE2 -0.91 -0.11 -0.08 -0.04 2.99 1.86 1k9iJ1 LYS 379 HE3 -0.42 -0.02 -0.01 -0.04 2.99 2.49 1k9iJ1 SER 380 H -0.04 0.09 0.21 -0.55 8.46 8.17 1k9iJ1 SER 380 HA -0.09 0.07 0.70 -0.75 4.49 4.41 1k9iJ1 SER 380 HB2 -0.02 -0.01 0.13 -0.04 3.95 4.01 1k9iJ1 SER 380 HB3 -0.04 -0.08 0.13 -0.04 3.93 3.90 1k9iJ1 ALA 381 H 0.01 0.56 0.30 -0.55 8.40 8.72 1k9iJ1 ALA 381 HA 0.04 0.30 0.65 -0.75 4.34 4.57 1k9iJ1 ALA 381 HB3 0.27 -0.05 -0.01 -0.04 1.41 1.57 1k9iJ1 ALA 382 H 0.09 -0.02 0.05 -0.55 8.40 7.98 1k9iJ1 ALA 382 HA 0.01 0.10 0.23 -0.75 4.34 3.92 1k9iJ1 ALA 382 HB3 -0.00 0.08 -0.02 -0.04 1.41 1.43