============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 4 0.900 21.051 7.342 -13.792 -99.200 -91.000 HIS 10 0.900 7.211 1.948 -27.005 -99.200 -91.000 PHE 40 1.000 2.388 7.316 -17.693 -99.200 -91.000 TRP 42 1.040 -1.681 9.508 -22.853 -99.200 -91.000 TRP6 42 1.020 -0.511 8.380 -24.549 -99.200 -91.000 TYR 63 0.840 9.409 -1.316 -8.465 -99.200 -91.000 TRP 76 1.040 -0.350 5.927 -36.798 -99.200 -91.000 TRP6 76 1.020 1.443 6.752 -35.511 -99.200 -91.000 HIS 78 0.900 -8.258 11.518 -40.617 -99.200 -91.000 PHE 82 1.000 -1.885 10.286 -31.119 -99.200 -91.000 TYR 88 0.840 10.420 10.759 -12.876 -99.200 -91.000 PHE 106 1.000 11.894 5.889 -49.039 -99.200 -91.000 HIS 111 0.900 12.504 -8.419 -55.199 -99.200 -91.000 PHE 135 1.000 10.706 -3.298 -44.959 -99.200 -91.000 TRP 144 1.040 5.056 -17.467 -46.012 -99.200 -91.000 TRP6 144 1.020 6.120 -17.680 -48.092 -99.200 -91.000 TYR 156 0.840 3.731 -18.099 -42.006 -99.200 -91.000 TRP 159 1.040 15.413 -15.303 -39.625 -99.200 -91.000 TRP6 159 1.020 14.888 -16.806 -41.373 -99.200 -91.000 PHE 172 1.000 14.516 -0.024 -40.719 -99.200 -91.000 TRP 185 1.040 8.188 -26.369 -56.743 -99.200 -91.000 TRP6 185 1.020 7.838 -24.043 -56.581 -99.200 -91.000 PHE 191 1.000 2.953 -23.372 -52.203 -99.200 -91.000 HIS 197 0.900 6.004 -0.436 -44.823 -99.200 -91.000 PHE 204 1.000 -2.473 -6.515 -45.602 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qejA1 GLU 240 HA 0.20 -0.03 0.12 -0.75 4.29 3.82 2qejA1 GLU 240 HB2 0.05 0.01 0.05 -0.04 2.09 2.16 2qejA1 GLU 240 HB3 0.08 0.02 -0.04 -0.04 1.99 2.01 2qejA1 GLU 240 HG2 0.08 -0.52 0.16 -0.04 2.34 2.02 2qejA1 GLU 240 HG3 0.05 0.07 0.06 -0.04 2.34 2.48 2qejA1 SER 241 H 0.11 0.12 0.04 -0.55 8.46 8.19 2qejA1 SER 241 HA 0.05 0.02 0.38 -0.75 4.49 4.19 2qejA1 SER 241 HB2 0.03 -0.03 -0.11 -0.04 3.95 3.81 2qejA1 SER 241 HB3 -0.00 0.07 0.53 -0.04 3.93 4.49 2qejA1 CYS 242 H -0.03 0.28 -0.04 -0.55 8.50 8.16 2qejA1 CYS 242 HA 0.06 0.26 0.88 -0.75 4.58 5.02 2qejA1 CYS 242 HB2 -0.00 -0.09 0.13 -0.04 2.97 2.97 2qejA1 CYS 242 HB3 0.05 0.35 0.26 -0.04 2.97 3.59 2qejA1 HIS 243 H 0.22 0.12 -0.26 -0.55 8.41 7.95 2qejA1 HIS 243 HA 0.05 0.13 0.52 -0.75 4.63 4.57 2qejA1 HIS 243 HB2 0.03 -0.04 0.07 -0.04 3.26 3.29 2qejA1 HIS 243 HB3 0.04 0.06 -0.01 -0.04 3.20 3.25 2qejA1 HIS 243 HD2 0.02 -0.23 -0.29 -0.04 6.97 6.43 2qejA1 HIS 243 HE1 0.01 -0.05 0.01 -0.04 7.75 7.68 2qejA1 PRO 244 HA 0.10 -0.54 0.59 -0.51 4.44 4.09 2qejA1 PRO 244 HB2 0.15 0.06 -0.01 -0.04 2.28 2.44 2qejA1 PRO 244 HB3 0.26 -0.11 0.18 -0.04 2.02 2.30 2qejA1 PRO 244 HG2 0.16 0.06 0.08 -0.04 2.03 2.29 2qejA1 PRO 244 HG3 0.24 0.04 0.07 -0.04 2.03 2.34 2qejA1 PRO 244 HD2 0.03 0.09 0.26 -0.04 3.68 4.01 2qejA1 PRO 244 HD3 0.04 0.29 0.25 -0.04 3.65 4.19 2qejA1 ARG 245 H 0.06 -0.05 0.23 -0.55 8.46 8.15 2qejA1 ARG 245 HA 0.04 0.15 0.73 -0.75 4.34 4.49 2qejA1 ARG 245 HB2 0.06 0.13 -0.14 -0.04 1.90 1.91 2qejA1 ARG 245 HB3 0.05 -0.04 0.05 -0.04 1.80 1.83 2qejA1 ARG 245 HG2 0.02 0.05 -0.04 -0.04 1.67 1.66 2qejA1 ARG 245 HG3 0.03 0.01 -0.03 -0.04 1.67 1.64 2qejA1 ARG 245 HD2 0.04 -0.01 -0.13 -0.04 3.22 3.08 2qejA1 ARG 245 HD3 0.03 -0.02 -0.42 -0.04 3.22 2.77 2qejA1 LEU 246 H -0.01 0.18 0.12 -0.55 8.37 8.12 2qejA1 LEU 246 HA -0.01 0.32 0.99 -0.75 4.35 4.90 2qejA1 LEU 246 HB2 -0.06 -0.06 -0.01 -0.04 1.64 1.47 2qejA1 LEU 246 HB3 -0.05 -0.03 0.04 -0.04 1.64 1.56 2qejA1 LEU 246 HG -0.08 -0.04 -0.50 -0.04 1.64 0.98 2qejA1 LEU 246 HD13 -0.04 0.03 -0.06 -0.04 0.93 0.82 2qejA1 LEU 246 HD23 -0.09 -0.02 -0.29 -0.04 0.89 0.45 2qejA1 SER 247 H -0.05 0.63 0.27 -0.55 8.46 8.77 2qejA1 SER 247 HA -0.12 0.12 0.84 -0.75 4.49 4.58 2qejA1 SER 247 HB2 -0.03 0.02 -0.32 -0.04 3.95 3.58 2qejA1 SER 247 HB3 -0.12 -0.03 -0.05 -0.04 3.93 3.69 2qejA1 LEU 248 H -0.18 0.20 0.14 -0.55 8.37 7.97 2qejA1 LEU 248 HA -0.19 0.19 1.06 -0.75 4.35 4.65 2qejA1 LEU 248 HB2 -0.14 -0.05 -0.09 -0.04 1.64 1.32 2qejA1 LEU 248 HB3 -0.07 -0.00 -0.04 -0.04 1.64 1.49 2qejA1 LEU 248 HG 0.03 0.07 -0.37 -0.04 1.64 1.32 2qejA1 LEU 248 HD13 -0.02 0.03 -0.16 -0.04 0.93 0.74 2qejA1 LEU 248 HD23 0.07 -0.02 -0.29 -0.04 0.89 0.61 2qejA1 HIS 249 H -0.02 0.88 0.35 -0.55 8.41 9.07 2qejA1 HIS 249 HA -0.02 0.14 0.97 -0.75 4.63 4.96 2qejA1 HIS 249 HB2 -0.05 -0.11 0.14 -0.04 3.26 3.20 2qejA1 HIS 249 HB3 -0.07 0.05 0.03 -0.04 3.20 3.17 2qejA1 HIS 249 HD2 -0.01 -0.02 -0.19 -0.04 6.97 6.70 2qejA1 HIS 249 HE1 0.00 0.01 -0.12 -0.04 7.75 7.59 2qejA1 ARG 250 H 0.01 0.10 0.14 -0.55 8.46 8.15 2qejA1 ARG 250 HA -0.46 0.12 0.47 -0.75 4.34 3.72 2qejA1 ARG 250 HB2 -0.48 0.07 0.07 -0.04 1.90 1.52 2qejA1 ARG 250 HB3 -0.01 -0.01 0.08 -0.04 1.80 1.83 2qejA1 ARG 250 HG2 -0.02 -0.04 0.07 -0.04 1.67 1.63 2qejA1 ARG 250 HG3 -0.14 0.01 -0.25 -0.04 1.67 1.24 2qejA1 ARG 250 HD2 0.06 -0.01 0.02 -0.04 3.22 3.25 2qejA1 ARG 250 HD3 -0.02 -0.09 -0.01 -0.04 3.22 3.05 2qejA1 PRO 251 HA -0.32 0.19 0.48 -0.51 4.44 4.29 2qejA1 PRO 251 HB2 -0.62 -0.04 -0.14 -0.04 2.28 1.44 2qejA1 PRO 251 HB3 -0.38 -0.06 -0.09 -0.04 2.02 1.45 2qejA1 PRO 251 HG2 -1.11 0.04 -0.07 -0.04 2.03 0.85 2qejA1 PRO 251 HG3 -0.63 0.14 -0.14 -0.04 2.03 1.36 2qejA1 PRO 251 HD2 -2.16 0.06 0.12 -0.04 3.68 1.66 2qejA1 PRO 251 HD3 -1.46 0.11 0.18 -0.04 3.65 2.44 2qejA1 ALA 252 H -0.18 0.09 0.12 -0.55 8.40 7.89 2qejA1 ALA 252 HA -0.12 0.12 0.42 -0.75 4.34 4.00 2qejA1 ALA 252 HB3 -0.09 0.00 0.12 -0.04 1.41 1.40 2qejA1 LEU 253 H -0.09 0.22 0.16 -0.55 8.37 8.11 2qejA1 LEU 253 HA -0.08 0.11 0.23 -0.75 4.35 3.86 2qejA1 LEU 253 HB2 -0.05 0.05 0.03 -0.04 1.64 1.64 2qejA1 LEU 253 HB3 -0.05 -0.06 -0.01 -0.04 1.64 1.48 2qejA1 LEU 253 HG -0.07 -0.02 -0.49 -0.04 1.64 1.02 2qejA1 LEU 253 HD13 -0.10 -0.01 -0.10 -0.04 0.93 0.68 2qejA1 LEU 253 HD23 -0.04 0.07 -0.49 -0.04 0.89 0.39 2qejA1 GLU 254 H -0.05 0.04 -0.42 -0.55 8.60 7.63 2qejA1 GLU 254 HA 0.00 0.08 0.26 -0.75 4.29 3.88 2qejA1 GLU 254 HB2 -0.01 0.04 0.02 -0.04 2.09 2.10 2qejA1 GLU 254 HB3 -0.03 -0.09 0.02 -0.04 1.99 1.86 2qejA1 GLU 254 HG2 0.01 0.01 -0.25 -0.04 2.34 2.06 2qejA1 GLU 254 HG3 0.03 0.02 -0.05 -0.04 2.34 2.31 2qejA1 ASP 255 H -0.05 0.06 -0.13 -0.55 8.40 7.73 2qejA1 ASP 255 HA -0.02 -0.02 0.29 -0.75 4.63 4.12 2qejA1 ASP 255 HB2 -0.09 0.05 0.06 -0.04 2.71 2.68 2qejA1 ASP 255 HB3 -0.06 0.03 -0.16 -0.04 2.70 2.47 2qejA1 LEU 256 H -0.08 0.50 -0.35 -0.55 8.37 7.89 2qejA1 LEU 256 HA -0.02 -0.02 0.19 -0.75 4.35 3.74 2qejA1 LEU 256 HB2 -0.06 0.09 0.02 -0.04 1.64 1.65 2qejA1 LEU 256 HB3 0.00 0.02 -0.12 -0.04 1.64 1.50 2qejA1 LEU 256 HG -0.20 -0.08 -0.29 -0.04 1.64 1.03 2qejA1 LEU 256 HD13 -0.15 -0.01 -0.12 -0.04 0.93 0.61 2qejA1 LEU 256 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.75 2qejA1 LEU 257 H -0.03 0.53 -0.15 -0.55 8.37 8.17 2qejA1 LEU 257 HA 0.01 0.13 0.62 -0.75 4.35 4.35 2qejA1 LEU 257 HB2 -0.03 -0.04 0.04 -0.04 1.64 1.57 2qejA1 LEU 257 HB3 -0.04 -0.03 -0.06 -0.04 1.64 1.46 2qejA1 LEU 257 HG -0.12 0.03 -0.09 -0.04 1.64 1.42 2qejA1 LEU 257 HD13 -0.52 -0.03 -0.13 -0.04 0.93 0.21 2qejA1 LEU 257 HD23 -0.12 0.01 -0.15 -0.04 0.89 0.60 2qejA1 LEU 258 H 0.04 0.67 0.10 -0.55 8.37 8.63 2qejA1 LEU 258 HA 0.08 0.23 0.98 -0.75 4.35 4.88 2qejA1 LEU 258 HB2 0.06 -0.04 -0.02 -0.04 1.64 1.60 2qejA1 LEU 258 HB3 0.05 -0.06 0.04 -0.04 1.64 1.63 2qejA1 LEU 258 HG 0.23 -0.05 -0.21 -0.04 1.64 1.57 2qejA1 LEU 258 HD13 0.10 -0.03 -0.08 -0.04 0.93 0.88 2qejA1 LEU 258 HD23 0.13 0.05 -0.13 -0.04 0.89 0.90 2qejA1 GLY 259 H 0.01 0.51 0.10 -0.55 8.43 8.51 2qejA1 GLY 259 HA2 0.00 0.06 0.60 -0.51 4.01 4.16 2qejA1 GLY 259 HA3 -0.01 -0.16 0.31 -0.51 4.01 3.64 2qejA1 SER 260 H -0.01 -0.06 0.13 -0.55 8.46 7.97 2qejA1 SER 260 HA 0.00 0.29 0.84 -0.75 4.49 4.87 2qejA1 SER 260 HB2 -0.00 0.00 0.01 -0.04 3.95 3.92 2qejA1 SER 260 HB3 -0.00 0.06 -0.00 -0.04 3.93 3.95 2qejA1 GLU 261 H -0.02 0.04 0.12 -0.55 8.60 8.19 2qejA1 GLU 261 HA -0.03 0.20 1.02 -0.75 4.29 4.73 2qejA1 GLU 261 HB2 -0.05 -0.05 0.02 -0.04 2.09 1.98 2qejA1 GLU 261 HB3 -0.03 0.07 0.07 -0.04 1.99 2.06 2qejA1 GLU 261 HG2 -0.02 -0.11 0.16 -0.04 2.34 2.32 2qejA1 GLU 261 HG3 -0.03 0.01 0.11 -0.04 2.34 2.39 2qejA1 ALA 262 H -0.05 0.25 0.02 -0.55 8.40 8.08 2qejA1 ALA 262 HA -0.10 0.08 0.73 -0.75 4.34 4.29 2qejA1 ALA 262 HB3 -0.11 0.03 -0.19 -0.04 1.41 1.09 2qejA1 ASN 263 H -0.15 0.08 0.06 -0.55 8.53 7.97 2qejA1 ASN 263 HA -0.21 0.28 0.87 -0.75 4.76 4.95 2qejA1 ASN 263 HB2 -0.20 0.03 -0.20 -0.04 2.88 2.47 2qejA1 ASN 263 HB3 -0.14 -0.09 -0.29 -0.04 2.79 2.23 2qejA1 ASN 263 HD21 -0.09 0.01 -0.09 -0.04 7.03 6.83 2qejA1 ASN 263 HD22 -0.09 0.00 -0.15 -0.04 7.74 7.46 2qejA1 LEU 264 H -0.31 0.35 0.22 -0.55 8.37 8.08 2qejA1 LEU 264 HA -0.20 0.24 0.73 -0.75 4.35 4.37 2qejA1 LEU 264 HB2 -0.40 -0.06 0.10 -0.04 1.64 1.24 2qejA1 LEU 264 HB3 0.01 0.06 -0.03 -0.04 1.64 1.63 2qejA1 LEU 264 HG -0.49 0.07 -0.13 -0.04 1.64 1.05 2qejA1 LEU 264 HD13 -0.78 -0.01 -0.12 -0.04 0.93 -0.02 2qejA1 LEU 264 HD23 -0.42 0.01 -0.09 -0.04 0.89 0.35 2qejA1 THR 265 H 0.04 0.35 0.08 -0.55 8.28 8.21 2qejA1 THR 265 HA 0.12 0.23 0.87 -0.75 4.39 4.86 2qejA1 THR 265 HB 0.12 -0.00 0.01 -0.04 4.32 4.41 2qejA1 THR 265 HG23 0.04 0.01 -0.22 -0.04 1.22 1.01 2qejA1 CYS 266 H 0.14 0.35 0.18 -0.55 8.50 8.62 2qejA1 CYS 266 HA -0.09 0.26 1.04 -0.75 4.58 5.04 2qejA1 CYS 266 HB2 -0.53 -0.03 -0.07 -0.04 2.97 2.30 2qejA1 CYS 266 HB3 -0.47 -0.02 0.16 -0.04 2.97 2.60 2qejA1 THR 267 H 0.01 0.54 0.29 -0.55 8.28 8.56 2qejA1 THR 267 HA 0.09 0.31 1.19 -0.75 4.39 5.22 2qejA1 THR 267 HB 0.10 0.13 -0.03 -0.04 4.32 4.49 2qejA1 THR 267 HG23 0.10 -0.05 -0.30 -0.04 1.22 0.93 2qejA1 LEU 268 H 0.13 0.41 0.21 -0.55 8.37 8.57 2qejA1 LEU 268 HA 0.06 0.30 1.02 -0.75 4.35 4.97 2qejA1 LEU 268 HB2 0.11 -0.00 0.06 -0.04 1.64 1.77 2qejA1 LEU 268 HB3 0.06 -0.18 0.10 -0.04 1.64 1.58 2qejA1 LEU 268 HG -0.02 -0.02 -0.09 -0.04 1.64 1.47 2qejA1 LEU 268 HD13 0.25 -0.01 -0.51 -0.04 0.93 0.62 2qejA1 LEU 268 HD23 -0.17 -0.02 -0.12 -0.04 0.89 0.54 2qejA1 THR 269 H 0.07 -0.23 0.17 -0.55 8.28 7.74 2qejA1 THR 269 HA 0.07 0.29 0.92 -0.75 4.39 4.92 2qejA1 THR 269 HB 0.06 -0.20 0.15 -0.04 4.32 4.29 2qejA1 THR 269 HG23 0.06 0.02 -0.17 -0.04 1.22 1.09 2qejA1 GLY 270 H 0.09 -0.19 0.11 -0.55 8.43 7.89 2qejA1 GLY 270 HA2 0.08 0.07 0.20 -0.51 4.01 3.84 2qejA1 GLY 270 HA3 0.08 0.01 -0.54 -0.51 4.01 3.06 2qejA1 LEU 271 H 0.14 -0.22 -0.01 -0.55 8.37 7.74 2qejA1 LEU 271 HA 0.12 -0.03 0.37 -0.75 4.35 4.05 2qejA1 LEU 271 HB2 0.40 -0.06 0.08 -0.04 1.64 2.02 2qejA1 LEU 271 HB3 0.14 -0.08 -0.05 -0.04 1.64 1.61 2qejA1 LEU 271 HG 0.17 -0.04 -0.11 -0.04 1.64 1.62 2qejA1 LEU 271 HD13 0.08 0.02 -0.52 -0.04 0.93 0.46 2qejA1 LEU 271 HD23 0.16 -0.04 0.01 -0.04 0.89 0.98 2qejA1 ARG 272 H 0.03 0.17 0.22 -0.55 8.46 8.32 2qejA1 ARG 272 HA 0.07 0.14 0.69 -0.75 4.34 4.49 2qejA1 ARG 272 HB2 -0.00 -0.02 0.02 -0.04 1.90 1.85 2qejA1 ARG 272 HB3 0.06 -0.09 0.19 -0.04 1.80 1.92 2qejA1 ARG 272 HG2 0.22 -0.12 0.10 -0.04 1.67 1.83 2qejA1 ARG 272 HG3 0.25 0.19 -0.04 -0.04 1.67 2.03 2qejA1 ARG 272 HD2 0.05 0.08 0.02 -0.04 3.22 3.34 2qejA1 ARG 272 HD3 0.06 -0.20 -0.13 -0.04 3.22 2.90 2qejA1 ASP 273 H -0.71 0.10 0.12 -0.55 8.40 7.37 2qejA1 ASP 273 HA -0.30 0.01 0.30 -0.75 4.63 3.89 2qejA1 ASP 273 HB2 -0.11 0.29 0.34 -0.04 2.71 3.19 2qejA1 ASP 273 HB3 -0.11 -0.15 0.23 -0.04 2.70 2.62 2qejA1 ALA 274 H -0.09 0.09 0.17 -0.55 8.40 8.01 2qejA1 ALA 274 HA -0.06 -0.10 0.46 -0.75 4.34 3.90 2qejA1 ALA 274 HB3 -0.04 0.01 0.11 -0.04 1.41 1.44 2qejA1 SER 275 H -0.04 0.08 0.12 -0.55 8.46 8.07 2qejA1 SER 275 HA -0.02 0.30 0.75 -0.75 4.49 4.76 2qejA1 SER 275 HB2 0.00 0.06 0.15 -0.04 3.95 4.11 2qejA1 SER 275 HB3 -0.03 0.01 0.02 -0.04 3.93 3.89 2qejA1 GLY 276 H -0.03 -0.08 -0.09 -0.55 8.43 7.68 2qejA1 GLY 276 HA2 -0.00 0.25 0.84 -0.51 4.01 4.59 2qejA1 GLY 276 HA3 -0.01 -0.02 0.27 -0.51 4.01 3.74 2qejA1 VAL 277 H -0.05 -0.04 -0.19 -0.55 8.24 7.41 2qejA1 VAL 277 HA -0.07 0.02 0.46 -0.75 4.13 3.78 2qejA1 VAL 277 HB -0.09 0.42 0.25 -0.04 2.12 2.66 2qejA1 VAL 277 HG13 -0.02 -0.08 0.06 -0.04 0.97 0.89 2qejA1 VAL 277 HG23 -0.09 -0.02 0.04 -0.04 0.95 0.84 2qejA1 THR 278 H -0.08 0.13 0.32 -0.55 8.28 8.11 2qejA1 THR 278 HA -0.34 0.14 0.72 -0.75 4.39 4.17 2qejA1 THR 278 HB 0.05 0.01 0.04 -0.04 4.32 4.37 2qejA1 THR 278 HG23 0.29 -0.00 0.12 -0.04 1.22 1.59 2qejA1 PHE 279 H 0.54 0.10 0.16 -0.55 8.34 8.59 2qejA1 PHE 279 HA -0.07 0.21 0.99 -0.75 4.62 5.00 2qejA1 PHE 279 HB2 -0.23 -0.04 -0.20 -0.04 3.15 2.64 2qejA1 PHE 279 HB3 -0.20 0.00 -0.37 -0.04 3.06 2.45 2qejA1 PHE 279 HD2 -0.02 -0.06 -0.09 -0.04 7.28 7.07 2qejA1 PHE 279 HE2 0.02 0.01 -0.20 -0.04 7.38 7.17 2qejA1 PHE 279 HZ 0.04 -0.05 -0.46 -0.04 7.32 6.81 2qejA1 THR 280 H 0.01 0.58 0.34 -0.55 8.28 8.66 2qejA1 THR 280 HA 0.19 0.12 0.93 -0.75 4.39 4.88 2qejA1 THR 280 HB 0.09 0.07 0.06 -0.04 4.32 4.49 2qejA1 THR 280 HG23 0.06 0.01 -0.16 -0.04 1.22 1.09 2qejA1 TRP 281 H 0.43 0.13 0.14 -0.55 7.97 8.12 2qejA1 TRP 281 HA 0.07 0.33 0.94 -0.75 4.62 5.21 2qejA1 TRP 281 HB2 0.06 0.03 -0.07 -0.04 3.23 3.21 2qejA1 TRP 281 HB3 0.11 -0.03 -0.00 -0.04 3.23 3.27 2qejA1 TRP 281 HD1 0.04 -0.00 -0.09 -0.04 7.22 7.12 2qejA1 TRP 281 HE1 -0.14 -0.05 -0.16 -0.04 10.20 9.80 2qejA1 TRP 281 HE3 0.15 -0.03 -0.06 -0.04 7.59 7.60 2qejA1 TRP 281 HZ2 -0.23 0.46 0.11 -0.04 7.44 7.73 2qejA1 TRP 281 HZ3 -0.10 -0.01 -0.15 -0.04 7.13 6.82 2qejA1 TRP 281 HH2 -0.15 -0.08 -0.41 -0.04 7.19 6.52 2qejA1 THR 282 H 0.32 0.10 0.25 -0.55 8.28 8.41 2qejA1 THR 282 HA 0.11 0.15 0.66 -0.75 4.39 4.55 2qejA1 THR 282 HB 0.04 0.02 0.04 -0.04 4.32 4.39 2qejA1 THR 282 HG23 0.04 0.01 0.00 -0.04 1.22 1.24 2qejA1 PRO 283 HA 0.03 0.09 0.51 -0.51 4.44 4.55 2qejA1 PRO 283 HB2 0.09 0.01 0.21 -0.04 2.28 2.55 2qejA1 PRO 283 HB3 -0.02 0.03 0.10 -0.04 2.02 2.09 2qejA1 PRO 283 HG2 -0.44 0.06 0.02 -0.04 2.03 1.63 2qejA1 PRO 283 HG3 -0.13 0.08 0.04 -0.04 2.03 1.98 2qejA1 PRO 283 HD2 0.30 0.05 0.17 -0.04 3.68 4.16 2qejA1 PRO 283 HD3 0.06 0.07 0.27 -0.04 3.65 4.01 2qejA1 SER 284 H 0.07 0.51 0.24 -0.55 8.46 8.73 2qejA1 SER 284 HA 0.07 0.16 0.39 -0.75 4.49 4.35 2qejA1 SER 284 HB2 0.10 0.15 0.07 -0.04 3.95 4.22 2qejA1 SER 284 HB3 0.05 -0.04 0.21 -0.04 3.93 4.11 2qejA1 SER 285 H 0.03 0.52 -0.48 -0.55 8.46 7.99 2qejA1 SER 285 HA 0.01 0.07 0.50 -0.75 4.49 4.31 2qejA1 SER 285 HB2 0.01 0.06 0.15 -0.04 3.95 4.13 2qejA1 SER 285 HB3 0.00 -0.02 0.12 -0.04 3.93 3.99 2qejA1 GLY 286 H 0.01 0.52 -0.10 -0.55 8.43 8.32 2qejA1 GLY 286 HA2 0.01 0.00 0.31 -0.51 4.01 3.82 2qejA1 GLY 286 HA3 0.00 0.00 0.32 -0.51 4.01 3.82 2qejA1 LYS 287 H -0.01 0.52 0.34 -0.55 8.42 8.72 2qejA1 LYS 287 HA -0.03 -0.07 0.37 -0.75 4.32 3.84 2qejA1 LYS 287 HB2 -0.05 0.03 0.06 -0.04 1.87 1.88 2qejA1 LYS 287 HB3 -0.08 0.03 -0.05 -0.04 1.79 1.65 2qejA1 LYS 287 HG2 -0.03 -0.05 0.07 -0.04 1.46 1.41 2qejA1 LYS 287 HG3 -0.02 0.06 0.10 -0.04 1.46 1.56 2qejA1 LYS 287 HD2 -0.04 0.07 -0.14 -0.04 1.69 1.54 2qejA1 LYS 287 HD3 -0.06 -0.03 -0.10 -0.04 1.68 1.44 2qejA1 LYS 287 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2qejA1 LYS 287 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 2qejA1 SER 288 H -0.03 0.03 0.24 -0.55 8.46 8.15 2qejA1 SER 288 HA -0.02 0.11 0.83 -0.75 4.49 4.66 2qejA1 SER 288 HB2 0.02 0.04 0.13 -0.04 3.95 4.10 2qejA1 SER 288 HB3 0.01 0.00 0.14 -0.04 3.93 4.04 2qejA1 ALA 289 H 0.00 0.03 0.12 -0.55 8.40 8.01 2qejA1 ALA 289 HA -0.25 0.17 0.25 -0.75 4.34 3.76 2qejA1 ALA 289 HB3 0.15 -0.04 -0.02 -0.04 1.41 1.45 2qejA1 VAL 290 H 0.01 0.05 -0.00 -0.55 8.24 7.75 2qejA1 VAL 290 HA 0.04 0.10 0.72 -0.75 4.13 4.23 2qejA1 VAL 290 HB -0.03 -0.08 0.22 -0.04 2.12 2.19 2qejA1 VAL 290 HG13 0.01 0.04 0.01 -0.04 0.97 0.98 2qejA1 VAL 290 HG23 -0.03 0.02 -0.14 -0.04 0.95 0.75 2qejA1 GLN 291 H 0.12 0.08 0.08 -0.55 8.47 8.20 2qejA1 GLN 291 HA 0.19 0.29 0.64 -0.75 4.36 4.73 2qejA1 GLN 291 HB2 0.13 -0.05 0.11 -0.04 2.15 2.30 2qejA1 GLN 291 HB3 0.14 0.10 0.12 -0.04 2.02 2.34 2qejA1 GLN 291 HG2 0.59 0.08 0.04 -0.04 2.40 3.06 2qejA1 GLN 291 HG3 0.35 -0.11 0.03 -0.04 2.39 2.61 2qejA1 GLN 291 HE21 -0.03 0.03 -0.66 -0.04 6.97 6.28 2qejA1 GLN 291 HE22 0.11 -0.11 -0.10 -0.04 7.69 7.55 2qejA1 GLY 292 H 0.14 0.13 0.26 -0.55 8.43 8.41 2qejA1 GLY 292 HA2 0.05 0.22 0.96 -0.51 4.01 4.73 2qejA1 GLY 292 HA3 0.06 0.01 0.30 -0.51 4.01 3.88 2qejA1 PRO 293 HA 0.05 0.08 0.46 -0.51 4.44 4.51 2qejA1 PRO 293 HB2 0.04 0.01 0.16 -0.04 2.28 2.45 2qejA1 PRO 293 HB3 0.04 0.00 0.10 -0.04 2.02 2.12 2qejA1 PRO 293 HG2 0.02 0.02 0.09 -0.04 2.03 2.13 2qejA1 PRO 293 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 2qejA1 PRO 293 HD2 0.04 0.11 0.16 -0.04 3.68 3.95 2qejA1 PRO 293 HD3 0.03 0.15 0.23 -0.04 3.65 4.02 2qejA1 PRO 294 HA 0.11 0.03 0.32 -0.51 4.44 4.39 2qejA1 PRO 294 HB2 0.16 -0.10 0.02 -0.04 2.28 2.32 2qejA1 PRO 294 HB3 0.16 0.03 0.03 -0.04 2.02 2.20 2qejA1 PRO 294 HG2 0.05 -0.04 0.07 -0.04 2.03 2.07 2qejA1 PRO 294 HG3 0.05 0.08 0.14 -0.04 2.03 2.26 2qejA1 PRO 294 HD2 0.06 -0.00 0.17 -0.04 3.68 3.87 2qejA1 PRO 294 HD3 0.05 0.22 0.30 -0.04 3.65 4.19 2qejA1 GLU 295 H 0.09 -0.14 -0.42 -0.55 8.60 7.58 2qejA1 GLU 295 HA 0.03 -0.12 0.35 -0.75 4.29 3.79 2qejA1 GLU 295 HB2 0.04 0.09 0.00 -0.04 2.09 2.18 2qejA1 GLU 295 HB3 0.05 0.29 0.15 -0.04 1.99 2.44 2qejA1 GLU 295 HG2 0.01 0.02 -0.12 -0.04 2.34 2.20 2qejA1 GLU 295 HG3 0.01 -0.11 0.06 -0.04 2.34 2.26 2qejA1 ARG 296 H -0.05 0.10 0.08 -0.55 8.46 8.04 2qejA1 ARG 296 HA -0.16 0.24 0.97 -0.75 4.34 4.63 2qejA1 ARG 296 HB2 -0.80 -0.08 -0.23 -0.04 1.90 0.75 2qejA1 ARG 296 HB3 -0.28 -0.12 0.00 -0.04 1.80 1.36 2qejA1 ARG 296 HG2 -0.29 0.24 -0.31 -0.04 1.67 1.27 2qejA1 ARG 296 HG3 -0.51 0.23 -0.62 -0.04 1.67 0.74 2qejA1 ARG 296 HD2 -0.52 -0.15 -0.13 -0.04 3.22 2.37 2qejA1 ARG 296 HD3 -1.79 -0.07 -0.13 -0.04 3.22 1.19 2qejA1 ASP 297 H -0.08 0.55 0.21 -0.55 8.40 8.53 2qejA1 ASP 297 HA -0.03 -0.15 0.40 -0.75 4.63 4.09 2qejA1 ASP 297 HB2 -0.02 0.47 0.26 -0.04 2.71 3.38 2qejA1 ASP 297 HB3 -0.01 -0.21 0.17 -0.04 2.70 2.61 2qejA1 LEU 298 H -0.02 -0.02 0.19 -0.55 8.37 7.97 2qejA1 LEU 298 HA -0.04 0.03 0.49 -0.75 4.35 4.07 2qejA1 LEU 298 HB2 -0.02 -0.00 0.16 -0.04 1.64 1.74 2qejA1 LEU 298 HB3 -0.01 0.02 0.08 -0.04 1.64 1.69 2qejA1 LEU 298 HG -0.01 0.04 0.04 -0.04 1.64 1.67 2qejA1 LEU 298 HD13 -0.02 -0.00 0.14 -0.04 0.93 1.01 2qejA1 LEU 298 HD23 -0.01 0.00 0.03 -0.04 0.89 0.88 2qejA1 CYS 299 H -0.02 0.06 0.15 -0.55 8.50 8.13 2qejA1 CYS 299 HA -0.01 -0.07 0.31 -0.75 4.58 4.07 2qejA1 CYS 299 HB2 -0.00 0.30 -0.33 -0.04 2.97 2.90 2qejA1 CYS 299 HB3 0.01 -0.02 0.13 -0.04 2.97 3.05 2qejA1 GLY 300 H -0.07 0.05 -0.67 -0.55 8.43 7.20 2qejA1 GLY 300 HA2 -0.17 -0.07 0.16 -0.51 4.01 3.42 2qejA1 GLY 300 HA3 -0.03 -0.03 0.59 -0.51 4.01 4.03 2qejA1 CYS 301 H 0.05 -0.04 0.10 -0.55 8.50 8.06 2qejA1 CYS 301 HA 0.12 0.07 0.46 -0.75 4.58 4.48 2qejA1 CYS 301 HB2 0.01 0.13 0.23 -0.04 2.97 3.30 2qejA1 CYS 301 HB3 0.06 0.15 0.16 -0.04 2.97 3.30 2qejA1 TYR 302 H 0.45 -0.04 0.22 -0.55 8.29 8.37 2qejA1 TYR 302 HA 0.03 0.04 0.66 -0.75 4.56 4.53 2qejA1 TYR 302 HB2 0.03 -0.03 0.12 -0.04 3.06 3.14 2qejA1 TYR 302 HB3 0.03 0.08 0.10 -0.04 2.98 3.14 2qejA1 TYR 302 HD2 0.02 0.05 0.00 -0.04 7.15 7.18 2qejA1 TYR 302 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.76 2qejA1 SER 303 H 0.18 0.58 0.17 -0.55 8.46 8.84 2qejA1 SER 303 HA 0.12 -0.12 0.40 -0.75 4.49 4.13 2qejA1 SER 303 HB2 0.08 -0.01 -0.01 -0.04 3.95 3.97 2qejA1 SER 303 HB3 0.08 0.20 -0.09 -0.04 3.93 4.08 2qejA1 VAL 304 H 0.13 0.04 0.06 -0.55 8.24 7.92 2qejA1 VAL 304 HA 0.14 0.27 0.78 -0.75 4.13 4.57 2qejA1 VAL 304 HB 0.19 -0.05 -0.01 -0.04 2.12 2.21 2qejA1 VAL 304 HG13 0.22 0.05 0.05 -0.04 0.97 1.25 2qejA1 VAL 304 HG23 0.07 0.02 -0.03 -0.04 0.95 0.97 2qejA1 SER 305 H 0.18 0.16 0.21 -0.55 8.46 8.46 2qejA1 SER 305 HA 0.06 0.31 0.99 -0.75 4.49 5.10 2qejA1 SER 305 HB2 0.06 -0.01 -0.07 -0.04 3.95 3.89 2qejA1 SER 305 HB3 0.04 -0.09 -0.10 -0.04 3.93 3.74 2qejA1 SER 306 H -0.10 0.30 0.15 -0.55 8.46 8.26 2qejA1 SER 306 HA 0.05 0.23 0.67 -0.75 4.49 4.68 2qejA1 SER 306 HB2 -1.16 0.04 -0.21 -0.04 3.95 2.58 2qejA1 SER 306 HB3 -0.12 -0.03 0.10 -0.04 3.93 3.84 2qejA1 VAL 307 H -0.01 0.43 0.12 -0.55 8.24 8.23 2qejA1 VAL 307 HA -0.08 0.38 1.00 -0.75 4.13 4.67 2qejA1 VAL 307 HB -0.12 -0.05 -0.14 -0.04 2.12 1.77 2qejA1 VAL 307 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 2qejA1 VAL 307 HG23 -0.06 0.06 0.09 -0.04 0.95 0.99 2qejA1 LEU 308 H -0.55 0.65 0.34 -0.55 8.37 8.26 2qejA1 LEU 308 HA -0.59 0.20 0.62 -0.75 4.35 3.82 2qejA1 LEU 308 HB2 -2.13 0.01 0.11 -0.04 1.64 -0.41 2qejA1 LEU 308 HB3 -0.73 -0.08 0.17 -0.04 1.64 0.96 2qejA1 LEU 308 HG -1.34 -0.05 -0.09 -0.04 1.64 0.11 2qejA1 LEU 308 HD13 -0.31 -0.00 -0.05 -0.04 0.93 0.53 2qejA1 LEU 308 HD23 -0.29 0.07 -0.13 -0.04 0.89 0.49 2qejA1 PRO 309 HA -0.14 -0.05 0.28 -0.51 4.44 4.02 2qejA1 PRO 309 HB2 -0.10 0.03 -0.05 -0.04 2.28 2.12 2qejA1 PRO 309 HB3 -0.08 -0.03 0.04 -0.04 2.02 1.91 2qejA1 PRO 309 HG2 -0.10 0.12 0.04 -0.04 2.03 2.05 2qejA1 PRO 309 HG3 -0.11 0.01 0.01 -0.04 2.03 1.90 2qejA1 PRO 309 HD2 -0.22 0.12 -0.01 -0.04 3.68 3.53 2qejA1 PRO 309 HD3 -0.25 0.49 0.40 -0.04 3.65 4.25 2qejA1 GLY 310 H -0.08 0.06 0.01 -0.55 8.43 7.87 2qejA1 GLY 310 HA2 -0.05 -0.08 0.41 -0.51 4.01 3.78 2qejA1 GLY 310 HA3 -0.03 0.03 0.39 -0.51 4.01 3.89 2qejA1 CYS 311 H -0.11 0.21 -0.53 -0.55 8.50 7.52 2qejA1 CYS 311 HA 0.09 0.05 0.50 -0.75 4.58 4.47 2qejA1 CYS 311 HB2 -0.22 -0.01 0.05 -0.04 2.97 2.74 2qejA1 CYS 311 HB3 0.18 -0.09 0.14 -0.04 2.97 3.16 2qejA1 ALA 312 H 0.03 0.50 -0.87 -0.55 8.40 7.52 2qejA1 ALA 312 HA 0.10 0.08 0.46 -0.75 4.34 4.22 2qejA1 ALA 312 HB3 0.02 -0.01 0.02 -0.04 1.41 1.39 2qejA1 GLU 313 H 0.10 0.21 0.08 -0.55 8.60 8.45 2qejA1 GLU 313 HA 0.16 0.11 0.45 -0.75 4.29 4.26 2qejA1 GLU 313 HB2 0.09 0.01 0.15 -0.04 2.09 2.30 2qejA1 GLU 313 HB3 0.09 0.03 0.12 -0.04 1.99 2.20 2qejA1 GLU 313 HG2 0.33 -0.01 -0.15 -0.04 2.34 2.47 2qejA1 GLU 313 HG3 0.21 0.02 0.03 -0.04 2.34 2.56 2qejA1 PRO 314 HA 0.14 0.05 0.30 -0.51 4.44 4.42 2qejA1 PRO 314 HB2 0.43 0.11 -0.09 -0.04 2.28 2.69 2qejA1 PRO 314 HB3 0.02 0.01 -0.00 -0.04 2.02 2.00 2qejA1 PRO 314 HG2 0.17 0.07 0.02 -0.04 2.03 2.25 2qejA1 PRO 314 HG3 0.06 0.03 0.03 -0.04 2.03 2.12 2qejA1 PRO 314 HD2 0.22 0.10 -0.44 -0.04 3.68 3.53 2qejA1 PRO 314 HD3 0.12 0.06 0.12 -0.04 3.65 3.91 2qejA1 TRP 315 H 0.46 0.28 -0.51 -0.55 7.97 7.64 2qejA1 TRP 315 HA 0.26 0.04 0.37 -0.75 4.62 4.55 2qejA1 TRP 315 HB2 0.09 0.12 0.10 -0.04 3.23 3.49 2qejA1 TRP 315 HB3 0.06 0.12 0.15 -0.04 3.23 3.52 2qejA1 TRP 315 HD1 -0.01 0.05 -0.11 -0.04 7.22 7.11 2qejA1 TRP 315 HE1 -0.03 -0.02 -0.05 -0.04 10.20 10.06 2qejA1 TRP 315 HE3 0.16 0.05 -0.04 -0.04 7.59 7.72 2qejA1 TRP 315 HZ2 0.00 -0.03 -0.02 -0.04 7.44 7.35 2qejA1 TRP 315 HZ3 0.10 0.01 -0.27 -0.04 7.13 6.93 2qejA1 TRP 315 HH2 0.04 0.03 -0.22 -0.04 7.19 6.99 2qejA1 ASN 316 H 0.28 0.43 -0.02 -0.55 8.53 8.68 2qejA1 ASN 316 HA -0.10 0.02 0.41 -0.75 4.76 4.34 2qejA1 ASN 316 HB2 0.04 0.08 0.10 -0.04 2.88 3.06 2qejA1 ASN 316 HB3 -0.03 -0.02 0.12 -0.04 2.79 2.82 2qejA1 ASN 316 HD21 0.12 -0.04 0.00 -0.04 7.03 7.08 2qejA1 ASN 316 HD22 0.11 -0.01 0.03 -0.04 7.74 7.82 2qejA1 HIS 317 H 0.13 0.18 -0.80 -0.55 8.41 7.37 2qejA1 HIS 317 HA -0.04 0.11 0.65 -0.75 4.63 4.60 2qejA1 HIS 317 HB2 0.02 0.05 -0.01 -0.04 3.26 3.28 2qejA1 HIS 317 HB3 -0.02 -0.09 0.11 -0.04 3.20 3.15 2qejA1 HIS 317 HD2 -0.02 -0.01 0.08 -0.04 6.97 6.97 2qejA1 HIS 317 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.65 2qejA1 GLY 318 H -0.14 0.45 -0.38 -0.55 8.43 7.81 2qejA1 GLY 318 HA2 -0.21 0.02 0.35 -0.51 4.01 3.67 2qejA1 GLY 318 HA3 -0.09 0.00 0.41 -0.51 4.01 3.82 2qejA1 LYS 319 H -0.03 0.29 -0.29 -0.55 8.42 7.84 2qejA1 LYS 319 HA -0.10 0.04 0.46 -0.75 4.32 3.97 2qejA1 LYS 319 HB2 -0.08 0.01 0.05 -0.04 1.87 1.81 2qejA1 LYS 319 HB3 -0.16 -0.04 -0.05 -0.04 1.79 1.49 2qejA1 LYS 319 HG2 -0.19 -0.05 0.00 -0.04 1.46 1.18 2qejA1 LYS 319 HG3 -0.35 0.10 -0.06 -0.04 1.46 1.11 2qejA1 LYS 319 HD2 -0.11 -0.00 0.19 -0.04 1.69 1.73 2qejA1 LYS 319 HD3 -0.09 0.01 0.05 -0.04 1.68 1.60 2qejA1 LYS 319 HE2 -0.10 -0.04 0.03 -0.04 2.99 2.84 2qejA1 LYS 319 HE3 -0.14 0.21 0.12 -0.04 2.99 3.15 2qejA1 THR 320 H -0.15 0.12 0.17 -0.55 8.28 7.87 2qejA1 THR 320 HA 0.01 0.23 1.09 -0.75 4.39 4.96 2qejA1 THR 320 HB 0.01 0.00 -0.09 -0.04 4.32 4.20 2qejA1 THR 320 HG23 -0.06 0.02 -0.07 -0.04 1.22 1.08 2qejA1 PHE 321 H 0.40 0.82 0.38 -0.55 8.34 9.40 2qejA1 PHE 321 HA 0.15 0.14 0.96 -0.75 4.62 5.11 2qejA1 PHE 321 HB2 0.26 0.03 0.06 -0.04 3.15 3.45 2qejA1 PHE 321 HB3 0.35 -0.07 0.02 -0.04 3.06 3.31 2qejA1 PHE 321 HD2 0.31 0.04 0.01 -0.04 7.28 7.60 2qejA1 PHE 321 HE2 0.24 0.02 -0.10 -0.04 7.38 7.51 2qejA1 PHE 321 HZ 0.17 0.00 -0.07 -0.04 7.32 7.37 2qejA1 THR 322 H 0.28 0.10 0.25 -0.55 8.28 8.36 2qejA1 THR 322 HA 0.04 0.36 1.12 -0.75 4.39 5.15 2qejA1 THR 322 HB 0.05 -0.08 0.09 -0.04 4.32 4.34 2qejA1 THR 322 HG23 -0.02 0.01 -0.19 -0.04 1.22 0.98 2qejA1 CYS 323 H -0.16 0.87 0.36 -0.55 8.50 9.03 2qejA1 CYS 323 HA -0.57 0.29 1.08 -0.75 4.58 4.63 2qejA1 CYS 323 HB2 -1.41 -0.02 -0.11 -0.04 2.97 1.39 2qejA1 CYS 323 HB3 -0.49 -0.04 0.07 -0.04 2.97 2.48 2qejA1 THR 324 H -0.21 0.58 0.28 -0.55 8.28 8.38 2qejA1 THR 324 HA -0.10 0.37 1.28 -0.75 4.39 5.20 2qejA1 THR 324 HB -0.04 -0.03 0.12 -0.04 4.32 4.32 2qejA1 THR 324 HG23 -0.04 0.02 -0.25 -0.04 1.22 0.91 2qejA1 ALA 325 H -0.07 0.49 0.27 -0.55 8.40 8.54 2qejA1 ALA 325 HA -0.05 0.14 0.89 -0.75 4.34 4.57 2qejA1 ALA 325 HB3 0.01 0.00 -0.10 -0.04 1.41 1.28 2qejA1 ALA 326 H -0.18 0.49 0.10 -0.55 8.40 8.25 2qejA1 ALA 326 HA -0.04 0.10 0.93 -0.75 4.34 4.57 2qejA1 ALA 326 HB3 -0.02 0.03 0.01 -0.04 1.41 1.39 2qejA1 TYR 327 H 0.52 0.24 0.15 -0.55 8.29 8.64 2qejA1 TYR 327 HA -0.09 0.23 0.84 -0.75 4.56 4.78 2qejA1 TYR 327 HB2 -0.07 0.06 0.10 -0.04 3.06 3.12 2qejA1 TYR 327 HB3 -0.10 0.10 -0.13 -0.04 2.98 2.81 2qejA1 TYR 327 HD2 -0.04 0.04 0.11 -0.04 7.15 7.21 2qejA1 TYR 327 HE2 -0.01 0.15 0.05 -0.04 6.85 7.00 2qejA1 PRO 328 HA -0.07 0.17 0.55 -0.51 4.44 4.58 2qejA1 PRO 328 HB2 -0.07 0.04 0.19 -0.04 2.28 2.40 2qejA1 PRO 328 HB3 -0.04 0.01 0.08 -0.04 2.02 2.03 2qejA1 PRO 328 HG2 -0.09 0.10 -0.06 -0.04 2.03 1.94 2qejA1 PRO 328 HG3 -0.05 -0.08 0.10 -0.04 2.03 1.96 2qejA1 PRO 328 HD2 0.03 0.17 0.15 -0.04 3.68 3.99 2qejA1 PRO 328 HD3 0.00 0.10 0.16 -0.04 3.65 3.86 2qejA1 GLU 329 H -0.62 -0.01 -0.75 -0.55 8.60 6.68 2qejA1 GLU 329 HA -0.30 0.18 0.80 -0.75 4.29 4.22 2qejA1 GLU 329 HB2 -2.26 -0.05 0.07 -0.04 2.09 -0.19 2qejA1 GLU 329 HB3 -0.60 0.05 -0.01 -0.04 1.99 1.39 2qejA1 GLU 329 HG2 -0.27 -0.01 -0.05 -0.04 2.34 1.96 2qejA1 GLU 329 HG3 -0.18 -0.06 0.06 -0.04 2.34 2.12 2qejA1 SER 330 H -0.70 0.17 0.02 -0.55 8.46 7.40 2qejA1 SER 330 HA -0.11 0.16 0.83 -0.75 4.49 4.62 2qejA1 SER 330 HB2 -0.08 0.03 -0.09 -0.04 3.95 3.78 2qejA1 SER 330 HB3 0.20 0.17 0.12 -0.04 3.93 4.39 2qejA1 LYS 331 H -0.02 0.18 0.10 -0.55 8.42 8.13 2qejA1 LYS 331 HA 0.01 0.10 0.41 -0.75 4.32 4.09 2qejA1 LYS 331 HB2 0.00 0.02 0.11 -0.04 1.87 1.96 2qejA1 LYS 331 HB3 -0.01 0.00 0.09 -0.04 1.79 1.84 2qejA1 LYS 331 HG2 -0.01 -0.05 0.12 -0.04 1.46 1.48 2qejA1 LYS 331 HG3 0.01 0.03 -0.09 -0.04 1.46 1.37 2qejA1 LYS 331 HD2 -0.00 0.00 -0.00 -0.04 1.69 1.65 2qejA1 LYS 331 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 2qejA1 LYS 331 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 2qejA1 LYS 331 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 2qejA1 THR 332 H 0.06 -0.08 -0.70 -0.55 8.28 7.00 2qejA1 THR 332 HA 0.04 0.20 0.83 -0.75 4.39 4.71 2qejA1 THR 332 HB 0.04 0.08 0.02 -0.04 4.32 4.42 2qejA1 THR 332 HG23 0.02 -0.02 -0.08 -0.04 1.22 1.10 2qejA1 PRO 333 HA -0.00 0.09 0.65 -0.51 4.44 4.66 2qejA1 PRO 333 HB2 -0.03 0.05 -0.07 -0.04 2.28 2.19 2qejA1 PRO 333 HB3 -0.00 -0.02 0.05 -0.04 2.02 2.01 2qejA1 PRO 333 HG2 0.00 -0.01 -0.03 -0.04 2.03 1.95 2qejA1 PRO 333 HG3 0.00 0.02 0.00 -0.04 2.03 2.02 2qejA1 PRO 333 HD2 0.02 0.05 0.25 -0.04 3.68 3.96 2qejA1 PRO 333 HD3 0.03 0.27 0.11 -0.04 3.65 4.02 2qejA1 LEU 334 H -0.14 0.44 0.29 -0.55 8.37 8.41 2qejA1 LEU 334 HA -0.04 0.17 0.94 -0.75 4.35 4.68 2qejA1 LEU 334 HB2 -0.14 -0.06 0.12 -0.04 1.64 1.51 2qejA1 LEU 334 HB3 -0.07 0.03 0.04 -0.04 1.64 1.60 2qejA1 LEU 334 HG -0.25 -0.00 -0.03 -0.04 1.64 1.31 2qejA1 LEU 334 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.74 2qejA1 LEU 334 HD23 0.02 0.06 -0.26 -0.04 0.89 0.67 2qejA1 THR 335 H -0.03 0.20 0.18 -0.55 8.28 8.08 2qejA1 THR 335 HA -0.07 0.24 1.12 -0.75 4.39 4.93 2qejA1 THR 335 HB -0.02 -0.01 0.08 -0.04 4.32 4.32 2qejA1 THR 335 HG23 -0.03 -0.01 -0.23 -0.04 1.22 0.91 2qejA1 ALA 336 H -0.10 0.71 0.33 -0.55 8.40 8.79 2qejA1 ALA 336 HA -0.05 0.17 0.94 -0.75 4.34 4.64 2qejA1 ALA 336 HB3 -0.13 -0.01 -0.05 -0.04 1.41 1.19 2qejA1 THR 337 H -0.01 0.26 0.19 -0.55 8.28 8.17 2qejA1 THR 337 HA 0.05 0.30 1.16 -0.75 4.39 5.14 2qejA1 THR 337 HB 0.02 -0.03 0.07 -0.04 4.32 4.33 2qejA1 THR 337 HG23 0.04 0.01 -0.21 -0.04 1.22 1.02 2qejA1 LEU 338 H 0.18 0.62 0.28 -0.55 8.37 8.90 2qejA1 LEU 338 HA 0.13 0.15 0.76 -0.75 4.35 4.63 2qejA1 LEU 338 HB2 0.12 0.06 -0.24 -0.04 1.64 1.54 2qejA1 LEU 338 HB3 0.24 -0.06 -0.14 -0.04 1.64 1.65 2qejA1 LEU 338 HG 0.55 0.00 -0.29 -0.04 1.64 1.86 2qejA1 LEU 338 HD13 0.18 -0.05 0.14 -0.04 0.93 1.16 2qejA1 LEU 338 HD23 0.18 0.01 -0.22 -0.04 0.89 0.83 2qejA1 SER 339 H 0.12 0.30 0.19 -0.55 8.46 8.52 2qejA1 SER 339 HA 0.01 0.14 0.70 -0.75 4.49 4.59 2qejA1 SER 339 HB2 -0.16 0.21 -0.04 -0.04 3.95 3.91 2qejA1 SER 339 HB3 -0.01 -0.08 -0.04 -0.04 3.93 3.76 2qejA1 LYS 340 H -0.95 0.29 0.13 -0.55 8.42 7.33 2qejA1 LYS 340 HA -0.91 -0.10 0.43 -0.75 4.32 2.99 2qejA1 LYS 340 HB2 -2.14 0.01 0.11 -0.04 1.87 -0.20 2qejA1 LYS 340 HB3 -0.69 0.05 0.18 -0.04 1.79 1.28 2qejA1 LYS 340 HG2 -0.31 0.14 -0.18 -0.04 1.46 1.06 2qejA1 LYS 340 HG3 -0.29 -0.13 -0.00 -0.04 1.46 1.00 2qejA1 LYS 340 HD2 -0.66 -0.09 -0.23 -0.04 1.69 0.66 2qejA1 LYS 340 HD3 -0.35 0.09 0.03 -0.04 1.68 1.40 2qejA1 LYS 340 HE2 0.04 -0.09 -0.02 -0.04 2.99 2.87 2qejA1 LYS 340 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2qejA1 SER 341 H -0.04 -0.00 0.21 -0.55 8.46 8.09 2qejA1 SER 341 HA -0.05 0.01 0.35 -0.75 4.49 4.04 2qejA1 SER 341 HB2 0.00 -0.08 0.03 -0.04 3.95 3.86 2qejA1 SER 341 HB3 0.01 0.17 0.03 -0.04 3.93 4.10 2qejA1 GLY 342 H -0.05 0.13 0.20 -0.55 8.43 8.17 2qejA1 GLY 342 HA2 -0.09 0.17 0.79 -0.51 4.01 4.36 2qejA1 GLY 342 HA3 -0.07 0.01 0.33 -0.51 4.01 3.77 2qejA1 ASN 343 H -0.10 0.10 0.11 -0.55 8.53 8.10 2qejA1 ASN 343 HA -0.17 -0.00 0.40 -0.75 4.76 4.23 2qejA1 ASN 343 HB2 -0.03 -0.05 0.02 -0.04 2.88 2.77 2qejA1 ASN 343 HB3 -0.04 0.17 -0.20 -0.04 2.79 2.68 2qejA1 ASN 343 HD21 0.11 -0.04 0.05 -0.04 7.03 7.10 2qejA1 ASN 343 HD22 0.04 -0.01 0.06 -0.04 7.74 7.78 2qejA1 THR 344 H -0.31 0.02 0.03 -0.55 8.28 7.47 2qejA1 THR 344 HA -0.25 0.24 0.74 -0.75 4.39 4.37 2qejA1 THR 344 HB -0.05 -0.18 0.10 -0.04 4.32 4.15 2qejA1 THR 344 HG23 -0.10 0.01 -0.29 -0.04 1.22 0.80 2qejA1 PHE 345 H 0.09 0.09 0.14 -0.55 8.34 8.10 2qejA1 PHE 345 HA 0.09 0.06 0.53 -0.75 4.62 4.54 2qejA1 PHE 345 HB2 0.13 -0.14 0.03 -0.04 3.15 3.13 2qejA1 PHE 345 HB3 0.08 0.25 0.07 -0.04 3.06 3.42 2qejA1 PHE 345 HD2 0.06 -0.02 -0.09 -0.04 7.28 7.18 2qejA1 PHE 345 HE2 0.03 -0.06 -0.06 -0.04 7.38 7.25 2qejA1 PHE 345 HZ 0.02 -0.09 -0.05 -0.04 7.32 7.15 2qejA1 ARG 346 H 0.20 0.14 0.08 -0.55 8.46 8.32 2qejA1 ARG 346 HA 0.23 -0.05 0.26 -0.75 4.34 4.03 2qejA1 ARG 346 HB2 0.11 -0.00 0.02 -0.04 1.90 1.98 2qejA1 ARG 346 HB3 0.08 0.07 -0.05 -0.04 1.80 1.86 2qejA1 ARG 346 HG2 0.06 0.08 -0.08 -0.04 1.67 1.69 2qejA1 ARG 346 HG3 0.09 -0.10 -0.04 -0.04 1.67 1.59 2qejA1 ARG 346 HD2 0.06 -0.01 0.03 -0.04 3.22 3.26 2qejA1 ARG 346 HD3 0.05 0.04 0.05 -0.04 3.22 3.32 2qejA1 PRO 347 HA 0.25 0.24 0.35 -0.51 4.44 4.77 2qejA1 PRO 347 HB2 -0.05 -0.04 -0.11 -0.04 2.28 2.05 2qejA1 PRO 347 HB3 -0.00 -0.00 -0.09 -0.04 2.02 1.88 2qejA1 PRO 347 HG2 -0.29 0.03 -0.12 -0.04 2.03 1.61 2qejA1 PRO 347 HG3 -0.65 0.09 -0.06 -0.04 2.03 1.36 2qejA1 PRO 347 HD2 0.05 0.07 0.06 -0.04 3.68 3.82 2qejA1 PRO 347 HD3 0.23 0.01 0.12 -0.04 3.65 3.97 2qejA1 GLU 348 H 0.09 0.63 0.27 -0.55 8.60 9.04 2qejA1 GLU 348 HA -0.08 0.11 0.75 -0.75 4.29 4.32 2qejA1 GLU 348 HB2 0.01 -0.05 0.16 -0.04 2.09 2.16 2qejA1 GLU 348 HB3 -0.08 -0.02 0.01 -0.04 1.99 1.86 2qejA1 GLU 348 HG2 0.04 0.17 -0.05 -0.04 2.34 2.45 2qejA1 GLU 348 HG3 0.04 -0.06 -0.03 -0.04 2.34 2.25 2qejA1 VAL 349 H -0.16 0.22 0.04 -0.55 8.24 7.79 2qejA1 VAL 349 HA -0.14 0.27 0.97 -0.75 4.13 4.47 2qejA1 VAL 349 HB -0.09 -0.02 -0.02 -0.04 2.12 1.95 2qejA1 VAL 349 HG13 -0.08 0.00 -0.20 -0.04 0.97 0.66 2qejA1 VAL 349 HG23 -0.06 0.03 -0.21 -0.04 0.95 0.66 2qejA1 HIS 350 H -0.02 0.47 0.24 -0.55 8.41 8.56 2qejA1 HIS 350 HA 0.03 0.14 0.95 -0.75 4.63 5.00 2qejA1 HIS 350 HB2 0.03 -0.01 0.15 -0.04 3.26 3.40 2qejA1 HIS 350 HB3 0.03 0.03 -0.05 -0.04 3.20 3.17 2qejA1 HIS 350 HD2 0.02 0.03 -0.09 -0.04 6.97 6.89 2qejA1 HIS 350 HE1 0.02 -0.02 -0.09 -0.04 7.75 7.62 2qejA1 LEU 351 H 0.12 0.19 0.10 -0.55 8.37 8.23 2qejA1 LEU 351 HA 0.12 0.14 0.85 -0.75 4.35 4.71 2qejA1 LEU 351 HB2 0.07 -0.03 -0.09 -0.04 1.64 1.55 2qejA1 LEU 351 HB3 0.13 0.01 -0.07 -0.04 1.64 1.67 2qejA1 LEU 351 HG 0.23 -0.01 -0.28 -0.04 1.64 1.54 2qejA1 LEU 351 HD13 0.27 -0.01 -0.10 -0.04 0.93 1.04 2qejA1 LEU 351 HD23 0.20 -0.03 -0.15 -0.04 0.89 0.87 2qejA1 LEU 352 H 0.15 0.58 0.28 -0.55 8.37 8.84 2qejA1 LEU 352 HA 0.09 0.24 1.14 -0.75 4.35 5.06 2qejA1 LEU 352 HB2 0.06 -0.05 0.17 -0.04 1.64 1.79 2qejA1 LEU 352 HB3 0.03 0.04 0.03 -0.04 1.64 1.70 2qejA1 LEU 352 HG 0.09 0.11 -0.14 -0.04 1.64 1.66 2qejA1 LEU 352 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.82 2qejA1 LEU 352 HD23 0.06 0.02 -0.43 -0.04 0.89 0.50 2qejA1 PRO 353 HA -0.05 0.04 0.39 -0.51 4.44 4.30 2qejA1 PRO 353 HB2 0.04 0.02 -0.00 -0.04 2.28 2.30 2qejA1 PRO 353 HB3 0.17 0.02 0.07 -0.04 2.02 2.23 2qejA1 PRO 353 HG2 0.11 0.02 0.09 -0.04 2.03 2.21 2qejA1 PRO 353 HG3 0.19 0.03 0.06 -0.04 2.03 2.27 2qejA1 PRO 353 HD2 0.05 0.07 0.21 -0.04 3.68 3.97 2qejA1 PRO 353 HD3 0.09 0.28 0.32 -0.04 3.65 4.30 2qejA1 PRO 354 HA -0.27 0.34 0.50 -0.51 4.44 4.51 2qejA1 PRO 354 HB2 -0.46 0.01 -0.11 -0.04 2.28 1.68 2qejA1 PRO 354 HB3 -0.48 -0.17 0.06 -0.04 2.02 1.38 2qejA1 PRO 354 HG2 -2.24 0.01 -0.06 -0.04 2.03 -0.30 2qejA1 PRO 354 HG3 -1.08 0.06 -0.12 -0.04 2.03 0.85 2qejA1 PRO 354 HD2 -0.46 0.10 0.08 -0.04 3.68 3.35 2qejA1 PRO 354 HD3 -0.85 0.11 0.14 -0.04 3.65 3.01 2qejA1 PRO 355 HA -0.06 0.11 0.47 -0.51 4.44 4.46 2qejA1 PRO 355 HB2 -0.07 -0.39 0.22 -0.04 2.28 2.01 2qejA1 PRO 355 HB3 -0.05 0.09 0.15 -0.04 2.02 2.17 2qejA1 PRO 355 HG2 -0.07 0.05 0.14 -0.04 2.03 2.11 2qejA1 PRO 355 HG3 -0.07 0.15 0.13 -0.04 2.03 2.21 2qejA1 PRO 355 HD2 -0.15 -0.08 0.28 -0.04 3.68 3.69 2qejA1 PRO 355 HD3 -0.15 0.41 0.33 -0.04 3.65 4.20 2qejA1 SER 356 H -0.03 0.20 0.20 -0.55 8.46 8.28 2qejA1 SER 356 HA -0.01 0.12 0.31 -0.75 4.49 4.16 2qejA1 SER 356 HB2 -0.01 -0.03 0.05 -0.04 3.95 3.92 2qejA1 SER 356 HB3 0.00 0.03 0.10 -0.04 3.93 4.03 2qejA1 GLU 357 H -0.03 -0.12 -0.81 -0.55 8.60 7.09 2qejA1 GLU 357 HA -0.01 0.21 0.88 -0.75 4.29 4.61 2qejA1 GLU 357 HB2 -0.02 0.06 -0.05 -0.04 2.09 2.05 2qejA1 GLU 357 HB3 -0.01 0.02 -0.04 -0.04 1.99 1.92 2qejA1 GLU 357 HG2 -0.03 -0.15 0.05 -0.04 2.34 2.16 2qejA1 GLU 357 HG3 -0.02 0.06 -0.05 -0.04 2.34 2.29 2qejA1 GLU 358 H -0.05 0.02 0.04 -0.55 8.60 8.06 2qejA1 GLU 358 HA -0.05 0.06 0.28 -0.75 4.29 3.82 2qejA1 GLU 358 HB2 -0.11 0.05 0.20 -0.04 2.09 2.19 2qejA1 GLU 358 HB3 -0.12 0.01 0.11 -0.04 1.99 1.95 2qejA1 GLU 358 HG2 -0.05 0.01 0.10 -0.04 2.34 2.35 2qejA1 GLU 358 HG3 -0.07 -0.03 0.13 -0.04 2.34 2.34 2qejA1 LEU 359 H -0.05 0.20 -0.87 -0.55 8.37 7.11 2qejA1 LEU 359 HA -0.04 0.02 0.62 -0.75 4.35 4.20 2qejA1 LEU 359 HB2 0.05 -0.00 -0.07 -0.04 1.64 1.58 2qejA1 LEU 359 HB3 -0.09 -0.04 -0.08 -0.04 1.64 1.40 2qejA1 LEU 359 HG -0.05 0.15 -0.27 -0.04 1.64 1.43 2qejA1 LEU 359 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 2qejA1 LEU 359 HD23 0.04 -0.01 -0.13 -0.04 0.89 0.75 2qejA1 ALA 360 H -0.01 0.42 -0.03 -0.55 8.40 8.24 2qejA1 ALA 360 HA 0.02 0.07 0.58 -0.75 4.34 4.25 2qejA1 ALA 360 HB3 0.01 0.02 0.22 -0.04 1.41 1.61 2qejA1 LEU 361 H 0.00 0.06 -0.71 -0.55 8.37 7.17 2qejA1 LEU 361 HA 0.00 0.12 0.44 -0.75 4.35 4.15 2qejA1 LEU 361 HB2 -0.01 0.08 -0.22 -0.04 1.64 1.45 2qejA1 LEU 361 HB3 -0.01 -0.05 0.06 -0.04 1.64 1.60 2qejA1 LEU 361 HG -0.01 0.03 0.07 -0.04 1.64 1.69 2qejA1 LEU 361 HD13 -0.01 0.10 -0.49 -0.04 0.93 0.49 2qejA1 LEU 361 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.76 2qejA1 ASN 362 H 0.01 0.27 0.15 -0.55 8.53 8.41 2qejA1 ASN 362 HA 0.03 0.00 0.35 -0.75 4.76 4.39 2qejA1 ASN 362 HB2 0.03 -0.05 0.16 -0.04 2.88 2.98 2qejA1 ASN 362 HB3 0.03 0.04 0.07 -0.04 2.79 2.88 2qejA1 ASN 362 HD21 0.01 -0.00 0.00 -0.04 7.03 7.00 2qejA1 ASN 362 HD22 0.02 -0.06 0.12 -0.04 7.74 7.78 2qejA1 GLU 363 H -0.01 0.10 -0.33 -0.55 8.60 7.82 2qejA1 GLU 363 HA 0.00 0.20 1.01 -0.75 4.29 4.75 2qejA1 GLU 363 HB2 -0.01 0.16 0.01 -0.04 2.09 2.22 2qejA1 GLU 363 HB3 -0.02 -0.06 0.16 -0.04 1.99 2.03 2qejA1 GLU 363 HG2 -0.01 0.00 0.02 -0.04 2.34 2.31 2qejA1 GLU 363 HG3 -0.02 -0.00 -0.08 -0.04 2.34 2.19 2qejA1 LEU 364 H -0.03 0.30 0.15 -0.55 8.37 8.24 2qejA1 LEU 364 HA -0.04 0.14 1.03 -0.75 4.35 4.72 2qejA1 LEU 364 HB2 -0.05 -0.06 0.07 -0.04 1.64 1.56 2qejA1 LEU 364 HB3 -0.08 0.09 -0.10 -0.04 1.64 1.51 2qejA1 LEU 364 HG -0.03 0.00 -0.17 -0.04 1.64 1.40 2qejA1 LEU 364 HD13 -0.02 -0.01 -0.29 -0.04 0.93 0.57 2qejA1 LEU 364 HD23 -0.05 0.00 -0.09 -0.04 0.89 0.71 2qejA1 VAL 365 H -0.11 0.40 0.10 -0.55 8.24 8.08 2qejA1 VAL 365 HA -0.19 0.13 0.67 -0.75 4.13 3.99 2qejA1 VAL 365 HB -0.57 0.04 -0.07 -0.04 2.12 1.48 2qejA1 VAL 365 HG13 -0.26 -0.02 -0.18 -0.04 0.97 0.46 2qejA1 VAL 365 HG23 -0.18 -0.03 -0.26 -0.04 0.95 0.43 2qejA1 THR 366 H -0.24 0.12 0.15 -0.55 8.28 7.76 2qejA1 THR 366 HA -0.21 0.21 1.05 -0.75 4.39 4.69 2qejA1 THR 366 HB -0.12 -0.06 0.14 -0.04 4.32 4.24 2qejA1 THR 366 HG23 -0.07 0.00 -0.27 -0.04 1.22 0.84 2qejA1 LEU 367 H -0.30 0.76 0.24 -0.55 8.37 8.53 2qejA1 LEU 367 HA -0.14 0.26 0.89 -0.75 4.35 4.60 2qejA1 LEU 367 HB2 -0.45 0.04 0.19 -0.04 1.64 1.38 2qejA1 LEU 367 HB3 0.05 0.00 -0.06 -0.04 1.64 1.59 2qejA1 LEU 367 HG -0.43 -0.07 -0.20 -0.04 1.64 0.90 2qejA1 LEU 367 HD13 -0.23 -0.01 -0.14 -0.04 0.93 0.52 2qejA1 LEU 367 HD23 -0.44 0.05 -0.17 -0.04 0.89 0.29 2qejA1 THR 368 H 0.04 0.43 0.19 -0.55 8.28 8.39 2qejA1 THR 368 HA 0.19 0.30 1.12 -0.75 4.39 5.24 2qejA1 THR 368 HB 0.06 -0.01 0.11 -0.04 4.32 4.44 2qejA1 THR 368 HG23 0.09 0.01 -0.10 -0.04 1.22 1.18 2qejA1 CYS 369 H 0.38 0.54 0.34 -0.55 8.50 9.21 2qejA1 CYS 369 HA 0.15 0.28 1.11 -0.75 4.58 5.37 2qejA1 CYS 369 HB2 0.01 -0.01 -0.07 -0.04 2.97 2.86 2qejA1 CYS 369 HB3 0.14 -0.08 0.08 -0.04 2.97 3.08 2qejA1 LEU 370 H 0.10 0.54 0.28 -0.55 8.37 8.75 2qejA1 LEU 370 HA 0.11 0.27 1.20 -0.75 4.35 5.18 2qejA1 LEU 370 HB2 0.08 -0.02 -0.10 -0.04 1.64 1.56 2qejA1 LEU 370 HB3 0.14 0.02 0.15 -0.04 1.64 1.90 2qejA1 LEU 370 HG 0.12 0.04 -0.54 -0.04 1.64 1.22 2qejA1 LEU 370 HD13 0.03 0.01 -0.09 -0.04 0.93 0.85 2qejA1 LEU 370 HD23 0.12 -0.02 -0.08 -0.04 0.89 0.87 2qejA1 ALA 371 H 0.13 0.57 0.31 -0.55 8.40 8.86 2qejA1 ALA 371 HA 0.06 0.25 0.80 -0.75 4.34 4.70 2qejA1 ALA 371 HB3 0.11 -0.02 -0.01 -0.04 1.41 1.44 2qejA1 ARG 372 H 0.11 0.38 0.29 -0.55 8.46 8.69 2qejA1 ARG 372 HA -0.10 0.20 1.00 -0.75 4.34 4.68 2qejA1 ARG 372 HB2 0.05 0.01 -0.23 -0.04 1.90 1.69 2qejA1 ARG 372 HB3 0.07 0.05 0.01 -0.04 1.80 1.89 2qejA1 ARG 372 HG2 -0.08 -0.08 0.06 -0.04 1.67 1.53 2qejA1 ARG 372 HG3 -0.05 0.00 0.01 -0.04 1.67 1.58 2qejA1 ARG 372 HD2 -0.03 -0.01 -0.04 -0.04 3.22 3.10 2qejA1 ARG 372 HD3 0.04 0.00 -0.06 -0.04 3.22 3.16 2qejA1 GLY 373 H -0.21 0.16 0.12 -0.55 8.43 7.95 2qejA1 GLY 373 HA2 -0.19 -0.02 0.26 -0.51 4.01 3.55 2qejA1 GLY 373 HA3 -0.09 0.01 0.34 -0.51 4.01 3.76 2qejA1 PHE 374 H -0.72 0.19 -0.06 -0.55 8.34 7.19 2qejA1 PHE 374 HA 0.17 0.31 1.02 -0.75 4.62 5.37 2qejA1 PHE 374 HB2 -0.42 0.00 -0.09 -0.04 3.15 2.60 2qejA1 PHE 374 HB3 -0.12 -0.05 -0.35 -0.04 3.06 2.50 2qejA1 PHE 374 HD2 -0.03 0.13 -0.36 -0.04 7.28 6.99 2qejA1 PHE 374 HE2 0.01 -0.01 -0.32 -0.04 7.38 7.02 2qejA1 PHE 374 HZ 0.05 -0.03 -0.40 -0.04 7.32 6.90 2qejA1 SER 375 H 0.48 0.53 0.31 -0.55 8.46 9.23 2qejA1 SER 375 HA 0.38 0.10 0.28 -0.75 4.49 4.49 2qejA1 SER 375 HB2 0.18 -1.49 0.38 -0.04 3.95 2.98 2qejA1 SER 375 HB3 0.49 0.06 0.24 -0.04 3.93 4.68 2qejA1 PRO 376 HA 0.23 0.21 0.77 -0.51 4.44 5.13 2qejA1 PRO 376 HB2 0.14 -0.14 0.07 -0.04 2.28 2.30 2qejA1 PRO 376 HB3 0.12 0.05 0.17 -0.04 2.02 2.31 2qejA1 PRO 376 HG2 0.08 0.02 0.08 -0.04 2.03 2.17 2qejA1 PRO 376 HG3 0.12 0.11 0.02 -0.04 2.03 2.24 2qejA1 PRO 376 HD2 0.35 0.05 0.16 -0.04 3.68 4.20 2qejA1 PRO 376 HD3 0.17 0.01 0.17 -0.04 3.65 3.96 2qejA1 LYS 377 H -0.24 0.12 0.12 -0.55 8.42 7.86 2qejA1 LYS 377 HA 0.04 0.20 0.41 -0.75 4.32 4.22 2qejA1 LYS 377 HB2 -0.39 0.04 0.10 -0.04 1.87 1.58 2qejA1 LYS 377 HB3 -2.08 0.05 -0.01 -0.04 1.79 -0.29 2qejA1 LYS 377 HG2 -0.39 -0.02 0.06 -0.04 1.46 1.07 2qejA1 LYS 377 HG3 -0.18 -0.04 -0.13 -0.04 1.46 1.06 2qejA1 LYS 377 HD2 -0.27 0.04 0.00 -0.04 1.69 1.42 2qejA1 LYS 377 HD3 -0.11 -0.04 0.01 -0.04 1.68 1.50 2qejA1 LYS 377 HE2 -0.05 -0.09 0.02 -0.04 2.99 2.82 2qejA1 LYS 377 HE3 -0.09 0.01 0.12 -0.04 2.99 2.99 2qejA1 ASP 378 H 0.06 0.03 -0.51 -0.55 8.40 7.43 2qejA1 ASP 378 HA -0.02 0.09 0.66 -0.75 4.63 4.61 2qejA1 ASP 378 HB2 0.03 -0.01 0.13 -0.04 2.71 2.82 2qejA1 ASP 378 HB3 -0.02 -0.07 0.02 -0.04 2.70 2.60 2qejA1 VAL 379 H -0.05 0.25 0.25 -0.55 8.24 8.14 2qejA1 VAL 379 HA -0.10 0.35 0.94 -0.75 4.13 4.56 2qejA1 VAL 379 HB -0.34 0.02 0.02 -0.04 2.12 1.77 2qejA1 VAL 379 HG13 -1.03 0.00 -0.45 -0.04 0.97 -0.55 2qejA1 VAL 379 HG23 -0.06 -0.01 -0.21 -0.04 0.95 0.64 2qejA1 LEU 380 H -0.10 0.50 0.36 -0.55 8.37 8.58 2qejA1 LEU 380 HA 0.01 0.16 0.86 -0.75 4.35 4.62 2qejA1 LEU 380 HB2 0.04 -0.08 0.05 -0.04 1.64 1.61 2qejA1 LEU 380 HB3 0.08 0.05 -0.02 -0.04 1.64 1.71 2qejA1 LEU 380 HG -0.07 0.01 -0.32 -0.04 1.64 1.22 2qejA1 LEU 380 HD13 0.04 0.01 -0.16 -0.04 0.93 0.78 2qejA1 LEU 380 HD23 -0.00 0.06 -0.23 -0.04 0.89 0.67 2qejA1 VAL 381 H 0.03 0.25 0.14 -0.55 8.24 8.11 2qejA1 VAL 381 HA -0.11 0.25 0.93 -0.75 4.13 4.46 2qejA1 VAL 381 HB 0.01 -0.02 -0.01 -0.04 2.12 2.06 2qejA1 VAL 381 HG13 -0.22 -0.00 -0.20 -0.04 0.97 0.51 2qejA1 VAL 381 HG23 -0.01 -0.00 -0.33 -0.04 0.95 0.57 2qejA1 ARG 382 H -0.27 0.66 0.27 -0.55 8.46 8.57 2qejA1 ARG 382 HA -0.06 0.14 0.79 -0.75 4.34 4.45 2qejA1 ARG 382 HB2 -0.07 0.00 -0.04 -0.04 1.90 1.75 2qejA1 ARG 382 HB3 0.03 0.01 -0.03 -0.04 1.80 1.77 2qejA1 ARG 382 HG2 0.05 -0.10 -0.72 -0.04 1.67 0.87 2qejA1 ARG 382 HG3 0.04 -0.01 -0.20 -0.04 1.67 1.46 2qejA1 ARG 382 HD2 0.14 -0.00 -0.01 -0.04 3.22 3.30 2qejA1 ARG 382 HD3 0.22 0.12 0.11 -0.04 3.22 3.63 2qejA1 TRP 383 H 0.24 0.23 0.14 -0.55 7.97 8.04 2qejA1 TRP 383 HA -0.00 0.42 1.26 -0.75 4.62 5.54 2qejA1 TRP 383 HB2 0.11 0.02 0.01 -0.04 3.23 3.32 2qejA1 TRP 383 HB3 0.12 0.01 -0.06 -0.04 3.23 3.26 2qejA1 TRP 383 HD1 -2.13 0.02 -0.27 -0.04 7.22 4.80 2qejA1 TRP 383 HE1 -0.32 -0.04 -0.26 -0.04 10.20 9.53 2qejA1 TRP 383 HE3 0.11 0.03 0.00 -0.04 7.59 7.69 2qejA1 TRP 383 HZ2 -0.02 -0.04 -0.23 -0.04 7.44 7.10 2qejA1 TRP 383 HZ3 0.07 -0.03 -0.23 -0.04 7.13 6.90 2qejA1 TRP 383 HH2 0.01 -0.02 -0.40 -0.04 7.19 6.75 2qejA1 LEU 384 H 0.36 0.53 0.39 -0.55 8.37 9.11 2qejA1 LEU 384 HA 0.21 0.38 1.18 -0.75 4.35 5.35 2qejA1 LEU 384 HB2 0.08 -0.09 -0.07 -0.04 1.64 1.52 2qejA1 LEU 384 HB3 0.06 -0.04 -0.40 -0.04 1.64 1.23 2qejA1 LEU 384 HG 0.08 0.11 -0.49 -0.04 1.64 1.30 2qejA1 LEU 384 HD13 -0.02 -0.00 -0.33 -0.04 0.93 0.54 2qejA1 LEU 384 HD23 0.01 -0.01 -0.56 -0.04 0.89 0.29 2qejA1 GLN 385 H 0.09 0.73 0.19 -0.55 8.47 8.93 2qejA1 GLN 385 HA -0.39 0.27 0.90 -0.75 4.36 4.40 2qejA1 GLN 385 HB2 0.15 0.01 0.05 -0.04 2.15 2.33 2qejA1 GLN 385 HB3 0.03 -0.04 0.24 -0.04 2.02 2.22 2qejA1 GLN 385 HG2 -0.06 -0.05 0.07 -0.04 2.40 2.31 2qejA1 GLN 385 HG3 -0.35 0.11 0.02 -0.04 2.39 2.13 2qejA1 GLN 385 HE21 0.18 -0.03 0.01 -0.04 6.97 7.08 2qejA1 GLN 385 HE22 0.11 0.00 0.01 -0.04 7.69 7.78 2qejA1 GLY 386 H -0.14 0.27 -0.22 -0.55 8.43 7.80 2qejA1 GLY 386 HA2 -0.08 0.04 0.25 -0.51 4.01 3.71 2qejA1 GLY 386 HA3 -0.09 0.07 0.50 -0.51 4.01 3.99 2qejA1 SER 387 H -0.03 0.32 0.24 -0.55 8.46 8.44 2qejA1 SER 387 HA -0.01 0.19 0.70 -0.75 4.49 4.61 2qejA1 SER 387 HB2 -0.02 0.01 0.02 -0.04 3.95 3.92 2qejA1 SER 387 HB3 -0.01 0.01 0.12 -0.04 3.93 4.01 2qejA1 GLN 388 H 0.00 0.25 -0.22 -0.55 8.47 7.95 2qejA1 GLN 388 HA 0.02 0.22 0.99 -0.75 4.36 4.84 2qejA1 GLN 388 HB2 0.01 0.10 0.16 -0.04 2.15 2.38 2qejA1 GLN 388 HB3 0.05 -0.04 -0.03 -0.04 2.02 1.96 2qejA1 GLN 388 HG2 0.01 0.00 -0.03 -0.04 2.40 2.34 2qejA1 GLN 388 HG3 0.02 -0.01 -0.01 -0.04 2.39 2.35 2qejA1 GLN 388 HE21 0.03 0.05 0.00 -0.04 6.97 7.01 2qejA1 GLN 388 HE22 0.03 -0.05 -0.04 -0.04 7.69 7.59 2qejA1 GLU 389 H 0.04 0.19 0.11 -0.55 8.60 8.39 2qejA1 GLU 389 HA 0.12 0.26 0.81 -0.75 4.29 4.73 2qejA1 GLU 389 HB2 0.03 -0.02 0.04 -0.04 2.09 2.10 2qejA1 GLU 389 HB3 0.06 -0.04 0.10 -0.04 1.99 2.07 2qejA1 GLU 389 HG2 0.14 0.16 -0.02 -0.04 2.34 2.58 2qejA1 GLU 389 HG3 0.06 -0.03 -0.08 -0.04 2.34 2.25 2qejA1 LEU 390 H 0.26 0.49 0.25 -0.55 8.37 8.81 2qejA1 LEU 390 HA 0.11 0.07 0.54 -0.75 4.35 4.31 2qejA1 LEU 390 HB2 0.37 -0.00 -0.05 -0.04 1.64 1.91 2qejA1 LEU 390 HB3 0.15 0.02 0.05 -0.04 1.64 1.82 2qejA1 LEU 390 HG 0.25 0.03 -0.07 -0.04 1.64 1.81 2qejA1 LEU 390 HD13 0.33 -0.01 -0.19 -0.04 0.93 1.03 2qejA1 LEU 390 HD23 0.14 -0.01 -0.10 -0.04 0.89 0.88 2qejA1 PRO 391 HA -0.03 0.14 0.56 -0.51 4.44 4.60 2qejA1 PRO 391 HB2 -0.09 -0.07 0.04 -0.04 2.28 2.12 2qejA1 PRO 391 HB3 -0.06 0.02 0.12 -0.04 2.02 2.06 2qejA1 PRO 391 HG2 -0.02 0.04 0.08 -0.04 2.03 2.10 2qejA1 PRO 391 HG3 0.00 0.11 0.05 -0.04 2.03 2.15 2qejA1 PRO 391 HD2 -0.00 0.08 0.20 -0.04 3.68 3.92 2qejA1 PRO 391 HD3 0.04 0.19 0.25 -0.04 3.65 4.09 2qejA1 ARG 392 H -0.13 0.16 0.17 -0.55 8.46 8.11 2qejA1 ARG 392 HA -0.71 0.11 0.36 -0.75 4.34 3.35 2qejA1 ARG 392 HB2 -0.11 -0.08 0.15 -0.04 1.90 1.83 2qejA1 ARG 392 HB3 -0.10 0.07 0.04 -0.04 1.80 1.77 2qejA1 ARG 392 HG2 0.06 0.05 0.08 -0.04 1.67 1.82 2qejA1 ARG 392 HG3 0.01 -0.01 0.13 -0.04 1.67 1.75 2qejA1 ARG 392 HD2 0.02 0.02 0.03 -0.04 3.22 3.25 2qejA1 ARG 392 HD3 -0.01 -0.03 0.06 -0.04 3.22 3.20 2qejA1 GLU 393 H -0.18 0.02 -0.22 -0.55 8.60 7.67 2qejA1 GLU 393 HA -0.15 0.10 0.39 -0.75 4.29 3.88 2qejA1 GLU 393 HB2 -0.10 -0.02 -0.01 -0.04 2.09 1.92 2qejA1 GLU 393 HB3 -0.09 0.03 0.07 -0.04 1.99 1.97 2qejA1 GLU 393 HG2 -0.06 0.02 0.03 -0.04 2.34 2.29 2qejA1 GLU 393 HG3 -0.08 0.03 0.04 -0.04 2.34 2.29 2qejA1 LYS 394 H -0.32 0.52 -0.57 -0.55 8.42 7.50 2qejA1 LYS 394 HA -0.11 0.08 0.59 -0.75 4.32 4.12 2qejA1 LYS 394 HB2 -0.12 0.22 0.04 -0.04 1.87 1.98 2qejA1 LYS 394 HB3 -0.01 -0.06 0.15 -0.04 1.79 1.83 2qejA1 LYS 394 HG2 -0.06 -0.08 -0.04 -0.04 1.46 1.24 2qejA1 LYS 394 HG3 -0.01 -0.05 0.06 -0.04 1.46 1.43 2qejA1 LYS 394 HD2 -0.01 -0.00 0.07 -0.04 1.69 1.70 2qejA1 LYS 394 HD3 -0.04 0.06 0.04 -0.04 1.68 1.69 2qejA1 LYS 394 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.91 2qejA1 LYS 394 HE3 0.01 -0.02 0.02 -0.04 2.99 2.95 2qejA1 TYR 395 H -0.31 0.51 -0.32 -0.55 8.29 7.62 2qejA1 TYR 395 HA -0.16 0.05 0.44 -0.75 4.56 4.13 2qejA1 TYR 395 HB2 -0.22 -0.09 0.01 -0.04 3.06 2.71 2qejA1 TYR 395 HB3 -0.35 0.11 0.04 -0.04 2.98 2.74 2qejA1 TYR 395 HD2 0.06 -0.01 -0.40 -0.04 7.15 6.76 2qejA1 TYR 395 HE2 0.22 0.04 -0.10 -0.04 6.85 6.96 2qejA1 LEU 396 H 0.03 0.43 0.25 -0.55 8.37 8.54 2qejA1 LEU 396 HA -0.04 0.21 1.05 -0.75 4.35 4.81 2qejA1 LEU 396 HB2 -0.23 0.04 -0.05 -0.04 1.64 1.37 2qejA1 LEU 396 HB3 -0.27 -0.01 0.17 -0.04 1.64 1.49 2qejA1 LEU 396 HG -1.22 -0.03 -0.41 -0.04 1.64 -0.07 2qejA1 LEU 396 HD13 -0.47 0.00 0.01 -0.04 0.93 0.43 2qejA1 LEU 396 HD23 -0.73 -0.01 -0.06 -0.04 0.89 0.04 2qejA1 THR 397 H -0.02 0.30 0.23 -0.55 8.28 8.24 2qejA1 THR 397 HA 0.23 0.20 1.17 -0.75 4.39 5.24 2qejA1 THR 397 HB 0.12 -0.03 0.08 -0.04 4.32 4.46 2qejA1 THR 397 HG23 0.16 0.07 -0.08 -0.04 1.22 1.33 2qejA1 TRP 398 H 0.58 0.70 0.38 -0.55 7.97 9.08 2qejA1 TRP 398 HA 0.06 0.09 0.76 -0.75 4.62 4.77 2qejA1 TRP 398 HB2 0.07 -0.04 0.21 -0.04 3.23 3.42 2qejA1 TRP 398 HB3 0.06 -0.01 0.17 -0.04 3.23 3.41 2qejA1 TRP 398 HD1 0.04 -0.02 0.04 -0.04 7.22 7.24 2qejA1 TRP 398 HE1 0.02 -0.01 -0.03 -0.04 10.20 10.15 2qejA1 TRP 398 HE3 0.07 0.22 -0.22 -0.04 7.59 7.63 2qejA1 TRP 398 HZ2 0.01 -0.01 -0.06 -0.04 7.44 7.34 2qejA1 TRP 398 HZ3 0.05 0.00 -0.31 -0.04 7.13 6.83 2qejA1 TRP 398 HH2 0.01 -0.01 -0.10 -0.04 7.19 7.05 2qejA1 ALA 399 H 0.30 0.05 0.16 -0.55 8.40 8.36 2qejA1 ALA 399 HA 0.13 0.07 0.40 -0.75 4.34 4.18 2qejA1 ALA 399 HB3 0.13 0.01 0.07 -0.04 1.41 1.57 2qejA1 SER 400 H 0.10 0.12 0.16 -0.55 8.46 8.29 2qejA1 SER 400 HA 0.21 0.18 0.72 -0.75 4.49 4.85 2qejA1 SER 400 HB2 0.09 -0.08 0.20 -0.04 3.95 4.12 2qejA1 SER 400 HB3 0.04 -0.06 0.28 -0.04 3.93 4.15 2qejA1 ARG 401 H 0.16 0.49 0.29 -0.55 8.46 8.85 2qejA1 ARG 401 HA 0.17 0.13 0.78 -0.75 4.34 4.67 2qejA1 ARG 401 HB2 0.08 0.05 0.06 -0.04 1.90 2.04 2qejA1 ARG 401 HB3 0.08 0.02 0.09 -0.04 1.80 1.94 2qejA1 ARG 401 HG2 0.11 0.01 -0.17 -0.04 1.67 1.58 2qejA1 ARG 401 HG3 0.06 -0.01 -0.02 -0.04 1.67 1.66 2qejA1 ARG 401 HD2 0.09 -0.00 0.05 -0.04 3.22 3.31 2qejA1 ARG 401 HD3 0.11 0.10 -0.08 -0.04 3.22 3.31 2qejA1 GLN 402 H 0.15 0.12 0.16 -0.55 8.47 8.35 2qejA1 GLN 402 HA -0.15 0.14 0.87 -0.75 4.36 4.47 2qejA1 GLN 402 HB2 0.24 -0.03 0.03 -0.04 2.15 2.35 2qejA1 GLN 402 HB3 0.01 -0.06 0.10 -0.04 2.02 2.03 2qejA1 GLN 402 HG2 -0.31 0.26 -0.24 -0.04 2.40 2.06 2qejA1 GLN 402 HG3 -0.88 0.01 -0.07 -0.04 2.39 1.42 2qejA1 GLN 402 HE21 -0.07 -0.05 -0.03 -0.04 6.97 6.79 2qejA1 GLN 402 HE22 -0.16 0.16 -0.04 -0.04 7.69 7.61 2qejA1 GLU 403 H -0.37 0.70 0.49 -0.55 8.60 8.88 2qejA1 GLU 403 HA -0.11 0.04 0.44 -0.75 4.29 3.90 2qejA1 GLU 403 HB2 -0.26 0.16 -0.02 -0.04 2.09 1.94 2qejA1 GLU 403 HB3 -0.15 0.05 -0.12 -0.04 1.99 1.72 2qejA1 GLU 403 HG2 -0.12 0.01 -0.12 -0.04 2.34 2.07 2qejA1 GLU 403 HG3 -0.22 -0.10 -0.47 -0.04 2.34 1.52 2qejA1 PRO 404 HA -0.07 0.05 0.46 -0.51 4.44 4.36 2qejA1 PRO 404 HB2 -0.05 0.00 0.03 -0.04 2.28 2.22 2qejA1 PRO 404 HB3 -0.05 0.02 0.13 -0.04 2.02 2.08 2qejA1 PRO 404 HG2 -0.07 0.01 0.16 -0.04 2.03 2.09 2qejA1 PRO 404 HG3 -0.05 0.01 0.09 -0.04 2.03 2.04 2qejA1 PRO 404 HD2 -0.09 0.04 0.17 -0.04 3.68 3.75 2qejA1 PRO 404 HD3 -0.07 0.14 0.22 -0.04 3.65 3.90 2qejA1 SER 405 H -0.08 0.25 0.25 -0.55 8.46 8.33 2qejA1 SER 405 HA -0.07 0.08 0.60 -0.75 4.49 4.35 2qejA1 SER 405 HB2 -0.12 0.09 -0.29 -0.04 3.95 3.59 2qejA1 SER 405 HB3 -0.11 0.12 -0.09 -0.04 3.93 3.80 2qejA1 GLN 406 H -0.06 0.06 0.17 -0.55 8.47 8.09 2qejA1 GLN 406 HA -0.04 0.20 0.83 -0.75 4.36 4.60 2qejA1 GLN 406 HB2 -0.03 0.01 0.05 -0.04 2.15 2.14 2qejA1 GLN 406 HB3 -0.03 0.01 0.03 -0.04 2.02 1.99 2qejA1 GLN 406 HG2 -0.05 -0.04 0.11 -0.04 2.40 2.38 2qejA1 GLN 406 HG3 -0.04 0.00 0.01 -0.04 2.39 2.32 2qejA1 GLN 406 HE21 -0.03 -0.00 -0.01 -0.04 6.97 6.89 2qejA1 GLN 406 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.61 2qejA1 GLY 407 H -0.06 -0.04 0.01 -0.55 8.43 7.79 2qejA1 GLY 407 HA2 -0.03 0.23 0.86 -0.51 4.01 4.56 2qejA1 GLY 407 HA3 -0.05 -0.08 0.37 -0.51 4.01 3.74 2qejA1 THR 408 H -0.07 0.04 0.10 -0.55 8.28 7.81 2qejA1 THR 408 HA -0.00 0.04 0.35 -0.75 4.39 4.03 2qejA1 THR 408 HB -0.11 0.10 -0.05 -0.04 4.32 4.22 2qejA1 THR 408 HG23 -0.04 -0.00 0.05 -0.04 1.22 1.19 2qejA1 THR 409 H 0.03 0.11 0.12 -0.55 8.28 7.99 2qejA1 THR 409 HA -0.15 0.17 0.81 -0.75 4.39 4.46 2qejA1 THR 409 HB 0.01 -0.01 0.17 -0.04 4.32 4.44 2qejA1 THR 409 HG23 -0.29 0.01 -0.16 -0.04 1.22 0.73 2qejA1 THR 410 H -0.29 0.22 0.14 -0.55 8.28 7.80 2qejA1 THR 410 HA -0.15 0.46 0.91 -0.75 4.39 4.86 2qejA1 THR 410 HB -0.21 -0.17 -0.11 -0.04 4.32 3.78 2qejA1 THR 410 HG23 -0.17 0.03 -0.47 -0.04 1.22 0.57 2qejA1 PHE 411 H -0.33 0.32 0.19 -0.55 8.34 7.96 2qejA1 PHE 411 HA -0.22 -0.03 1.20 -0.75 4.62 4.81 2qejA1 PHE 411 HB2 -0.34 0.01 -0.08 -0.04 3.15 2.69 2qejA1 PHE 411 HB3 -0.08 0.24 0.11 -0.04 3.06 3.29 2qejA1 PHE 411 HD2 0.04 0.24 -0.54 -0.04 7.28 6.98 2qejA1 PHE 411 HE2 0.07 0.05 -0.07 -0.04 7.38 7.39 2qejA1 PHE 411 HZ 0.06 -0.03 -0.06 -0.04 7.32 7.24 2qejA1 ALA 412 H 0.03 0.67 0.29 -0.55 8.40 8.84 2qejA1 ALA 412 HA -0.17 0.20 0.75 -0.75 4.34 4.37 2qejA1 ALA 412 HB3 -0.06 -0.01 -0.01 -0.04 1.41 1.29 2qejA1 VAL 413 H 0.25 0.66 0.37 -0.55 8.24 8.98 2qejA1 VAL 413 HA 0.19 0.22 0.87 -0.75 4.13 4.66 2qejA1 VAL 413 HB 0.29 -0.02 -0.16 -0.04 2.12 2.19 2qejA1 VAL 413 HG13 0.16 -0.03 -0.14 -0.04 0.97 0.93 2qejA1 VAL 413 HG23 0.19 0.06 -0.12 -0.04 0.95 1.03 2qejA1 THR 414 H 0.25 0.21 0.22 -0.55 8.28 8.41 2qejA1 THR 414 HA 0.17 0.38 1.27 -0.75 4.39 5.46 2qejA1 THR 414 HB 0.06 0.07 0.11 -0.04 4.32 4.52 2qejA1 THR 414 HG23 -0.04 -0.00 -0.18 -0.04 1.22 0.95 2qejA1 SER 415 H 0.30 0.59 0.45 -0.55 8.46 9.26 2qejA1 SER 415 HA 0.41 0.27 1.21 -0.75 4.49 5.62 2qejA1 SER 415 HB2 0.23 -0.02 -0.17 -0.04 3.95 3.94 2qejA1 SER 415 HB3 0.52 -0.07 0.01 -0.04 3.93 4.34 2qejA1 ILE 416 H 0.18 0.72 0.34 -0.55 8.25 8.94 2qejA1 ILE 416 HA 0.07 0.29 1.04 -0.75 4.18 4.84 2qejA1 ILE 416 HB 0.50 -0.02 -0.20 -0.04 1.89 2.13 2qejA1 ILE 416 HG12 -0.01 -0.04 -0.19 -0.04 1.49 1.21 2qejA1 ILE 416 HG13 0.10 0.06 -0.08 -0.04 1.21 1.26 2qejA1 ILE 416 HG23 -0.03 -0.02 0.07 -0.04 0.93 0.91 2qejA1 ILE 416 HD13 0.21 -0.01 -0.10 -0.04 0.88 0.93 2qejA1 LEU 417 H -0.56 0.72 0.26 -0.55 8.37 8.24 2qejA1 LEU 417 HA -0.52 0.20 1.01 -0.75 4.35 4.29 2qejA1 LEU 417 HB2 -2.69 -0.01 -0.02 -0.04 1.64 -1.12 2qejA1 LEU 417 HB3 -1.66 -0.01 0.14 -0.04 1.64 0.07 2qejA1 LEU 417 HG -0.53 -0.06 -0.41 -0.04 1.64 0.61 2qejA1 LEU 417 HD13 -0.24 0.01 -0.00 -0.04 0.93 0.65 2qejA1 LEU 417 HD23 -0.18 -0.02 -0.10 -0.04 0.89 0.54 2qejA1 ARG 418 H -0.23 0.27 0.15 -0.55 8.46 8.10 2qejA1 ARG 418 HA -0.22 0.18 0.95 -0.75 4.34 4.50 2qejA1 ARG 418 HB2 -0.12 0.01 0.16 -0.04 1.90 1.91 2qejA1 ARG 418 HB3 -0.11 0.02 -0.04 -0.04 1.80 1.63 2qejA1 ARG 418 HG2 -0.12 -0.03 -0.13 -0.04 1.67 1.35 2qejA1 ARG 418 HG3 -0.10 0.01 -0.08 -0.04 1.67 1.46 2qejA1 ARG 418 HD2 -0.05 -0.01 -0.07 -0.04 3.22 3.05 2qejA1 ARG 418 HD3 -0.07 -0.00 -0.05 -0.04 3.22 3.06 2qejA1 VAL 419 H -0.25 0.49 0.26 -0.55 8.24 8.18 2qejA1 VAL 419 HA -0.10 0.26 1.03 -0.75 4.13 4.57 2qejA1 VAL 419 HB -0.05 -0.09 0.07 -0.04 2.12 2.00 2qejA1 VAL 419 HG13 -0.64 0.02 -0.19 -0.04 0.97 0.12 2qejA1 VAL 419 HG23 -0.34 -0.00 -0.16 -0.04 0.95 0.41 2qejA1 ALA 420 H 0.05 0.15 0.17 -0.55 8.40 8.22 2qejA1 ALA 420 HA 0.02 0.31 0.73 -0.75 4.34 4.65 2qejA1 ALA 420 HB3 0.07 0.01 0.17 -0.04 1.41 1.61 2qejA1 ALA 421 H 0.03 0.62 0.01 -0.55 8.40 8.51 2qejA1 ALA 421 HA 0.13 0.03 0.29 -0.75 4.34 4.04 2qejA1 ALA 421 HB3 0.05 0.05 -0.13 -0.04 1.41 1.34 2qejA1 GLU 422 H 0.07 0.16 -0.25 -0.55 8.60 8.03 2qejA1 GLU 422 HA 0.08 0.09 0.32 -0.75 4.29 4.02 2qejA1 GLU 422 HB2 0.06 0.04 -0.05 -0.04 2.09 2.10 2qejA1 GLU 422 HB3 0.05 0.07 0.08 -0.04 1.99 2.15 2qejA1 GLU 422 HG2 0.07 -0.18 0.04 -0.04 2.34 2.23 2qejA1 GLU 422 HG3 0.04 0.07 0.05 -0.04 2.34 2.46 2qejA1 ASP 423 H 0.13 0.06 -0.23 -0.55 8.40 7.82 2qejA1 ASP 423 HA 0.10 0.07 0.41 -0.75 4.63 4.45 2qejA1 ASP 423 HB2 0.26 0.00 0.12 -0.04 2.71 3.05 2qejA1 ASP 423 HB3 0.26 0.04 -0.06 -0.04 2.70 2.90 2qejA1 TRP 424 H 0.36 0.53 -0.09 -0.55 7.97 8.23 2qejA1 TRP 424 HA 0.23 0.05 0.28 -0.75 4.62 4.43 2qejA1 TRP 424 HB2 0.02 -0.06 -0.04 -0.04 3.23 3.10 2qejA1 TRP 424 HB3 0.03 0.04 0.08 -0.04 3.23 3.35 2qejA1 TRP 424 HD1 0.03 0.02 -0.20 -0.04 7.22 7.03 2qejA1 TRP 424 HE1 0.03 0.01 -0.10 -0.04 10.20 10.10 2qejA1 TRP 424 HE3 0.09 -0.00 -0.11 -0.04 7.59 7.53 2qejA1 TRP 424 HZ2 0.05 0.03 -0.17 -0.04 7.44 7.31 2qejA1 TRP 424 HZ3 0.17 0.02 -0.21 -0.04 7.13 7.07 2qejA1 TRP 424 HH2 0.09 0.03 -0.19 -0.04 7.19 7.07 2qejA1 LYS 425 H 0.24 0.71 -0.24 -0.55 8.42 8.57 2qejA1 LYS 425 HA -0.01 0.01 0.44 -0.75 4.32 4.00 2qejA1 LYS 425 HB2 0.17 0.00 0.07 -0.04 1.87 2.07 2qejA1 LYS 425 HB3 0.08 0.09 0.10 -0.04 1.79 2.03 2qejA1 LYS 425 HG2 0.06 -0.04 -0.04 -0.04 1.46 1.40 2qejA1 LYS 425 HG3 0.03 0.00 -0.06 -0.04 1.46 1.39 2qejA1 LYS 425 HD2 0.12 -0.03 -0.01 -0.04 1.69 1.73 2qejA1 LYS 425 HD3 0.07 -0.02 -0.00 -0.04 1.68 1.68 2qejA1 LYS 425 HE2 0.16 -0.00 0.01 -0.04 2.99 3.12 2qejA1 LYS 425 HE3 0.14 -0.03 -0.01 -0.04 2.99 3.06 2qejA1 LYS 426 H 0.03 0.49 -0.04 -0.55 8.42 8.35 2qejA1 LYS 426 HA -0.02 0.03 0.42 -0.75 4.32 4.01 2qejA1 LYS 426 HB2 -0.01 -0.06 0.21 -0.04 1.87 1.97 2qejA1 LYS 426 HB3 0.02 -0.00 0.15 -0.04 1.79 1.92 2qejA1 LYS 426 HG2 0.04 0.10 0.24 -0.04 1.46 1.80 2qejA1 LYS 426 HG3 -0.01 -0.10 -0.05 -0.04 1.46 1.26 2qejA1 LYS 426 HD2 0.00 -0.02 0.03 -0.04 1.69 1.67 2qejA1 LYS 426 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.62 2qejA1 LYS 426 HE2 0.05 -0.08 0.01 -0.04 2.99 2.92 2qejA1 LYS 426 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2qejA1 GLY 427 H -0.15 0.24 -1.05 -0.55 8.43 6.92 2qejA1 GLY 427 HA2 -0.22 -0.00 0.35 -0.51 4.01 3.63 2qejA1 GLY 427 HA3 -0.11 0.05 0.53 -0.51 4.01 3.97 2qejA1 ASP 428 H -0.08 0.13 -0.26 -0.55 8.40 7.64 2qejA1 ASP 428 HA -0.12 0.07 0.37 -0.75 4.63 4.20 2qejA1 ASP 428 HB2 -0.20 -0.09 0.12 -0.04 2.71 2.50 2qejA1 ASP 428 HB3 -0.09 -0.00 0.06 -0.04 2.70 2.62 2qejA1 THR 429 H -0.21 0.04 0.16 -0.55 8.28 7.72 2qejA1 THR 429 HA -0.03 0.32 1.18 -0.75 4.39 5.11 2qejA1 THR 429 HB 0.01 0.07 0.13 -0.04 4.32 4.49 2qejA1 THR 429 HG23 -0.06 0.00 -0.15 -0.04 1.22 0.97 2qejA1 PHE 430 H 0.25 0.72 0.41 -0.55 8.34 9.17 2qejA1 PHE 430 HA 0.17 0.17 1.02 -0.75 4.62 5.24 2qejA1 PHE 430 HB2 0.35 -0.03 -0.01 -0.04 3.15 3.42 2qejA1 PHE 430 HB3 0.40 0.03 0.05 -0.04 3.06 3.50 2qejA1 PHE 430 HD2 0.29 0.07 -0.14 -0.04 7.28 7.46 2qejA1 PHE 430 HE2 0.19 -0.01 -0.18 -0.04 7.38 7.34 2qejA1 PHE 430 HZ 0.13 -0.10 -0.11 -0.04 7.32 7.20 2qejA1 SER 431 H 0.33 0.52 0.37 -0.55 8.46 9.13 2qejA1 SER 431 HA 0.10 0.33 1.23 -0.75 4.49 5.39 2qejA1 SER 431 HB2 0.04 -0.06 -0.06 -0.04 3.95 3.84 2qejA1 SER 431 HB3 -0.01 -0.01 -0.11 -0.04 3.93 3.77 2qejA1 CYS 432 H -0.13 0.57 0.25 -0.55 8.50 8.65 2qejA1 CYS 432 HA -0.98 0.34 1.04 -0.75 4.58 4.22 2qejA1 CYS 432 HB2 -0.82 -0.02 -0.05 -0.04 2.97 2.04 2qejA1 CYS 432 HB3 -0.28 -0.02 0.16 -0.04 2.97 2.78 2qejA1 MET 433 H -0.30 0.48 0.10 -0.55 8.47 8.20 2qejA1 MET 433 HA -0.08 0.36 0.99 -0.75 4.52 5.04 2qejA1 MET 433 HB2 -0.09 -0.07 -0.08 -0.04 2.15 1.87 2qejA1 MET 433 HB3 -0.10 -0.07 -0.01 -0.04 2.03 1.81 2qejA1 MET 433 HG2 0.06 0.01 -0.25 -0.04 2.63 2.41 2qejA1 MET 433 HG3 -0.02 0.05 -0.13 -0.04 2.56 2.42 2qejA1 MET 433 HE3 -0.12 -0.00 -0.16 -0.04 2.10 1.77 2qejA1 VAL 434 H 0.01 0.50 0.34 -0.55 8.24 8.54 2qejA1 VAL 434 HA -0.02 0.29 1.14 -0.75 4.13 4.78 2qejA1 VAL 434 HB -0.06 -0.05 -0.02 -0.04 2.12 1.95 2qejA1 VAL 434 HG13 -0.14 0.05 -0.07 -0.04 0.97 0.77 2qejA1 VAL 434 HG23 -0.11 0.00 -0.22 -0.04 0.95 0.58 2qejA1 GLY 435 H -0.04 0.59 0.35 -0.55 8.43 8.78 2qejA1 GLY 435 HA2 -0.50 0.39 1.05 -0.51 4.01 4.43 2qejA1 GLY 435 HA3 -0.29 -0.05 0.30 -0.51 4.01 3.45 2qejA1 HIS 436 H -0.27 0.76 0.30 -0.55 8.41 8.66 2qejA1 HIS 436 HA -0.18 0.15 0.57 -0.75 4.63 4.42 2qejA1 HIS 436 HB2 -0.25 0.12 -0.23 -0.04 3.26 2.87 2qejA1 HIS 436 HB3 -0.14 -0.08 -0.04 -0.04 3.20 2.90 2qejA1 HIS 436 HD2 0.01 -0.06 -0.07 -0.04 6.97 6.81 2qejA1 HIS 436 HE1 0.06 0.14 -0.00 -0.04 7.75 7.91 2qejA1 GLU 437 H -0.66 0.21 0.16 -0.55 8.60 7.76 2qejA1 GLU 437 HA -0.19 0.19 0.47 -0.75 4.29 4.01 2qejA1 GLU 437 HB2 -0.11 0.08 0.09 -0.04 2.09 2.10 2qejA1 GLU 437 HB3 -0.11 -0.00 0.09 -0.04 1.99 1.92 2qejA1 GLU 437 HG2 -0.48 -0.03 0.13 -0.04 2.34 1.92 2qejA1 GLU 437 HG3 -0.28 0.02 -0.10 -0.04 2.34 1.93 2qejA1 ALA 438 H -0.56 0.01 -0.30 -0.55 8.40 7.01 2qejA1 ALA 438 HA -0.08 0.20 0.56 -0.75 4.34 4.27 2qejA1 ALA 438 HB3 0.12 -0.01 -0.15 -0.04 1.41 1.33 2qejA1 LEU 439 H -0.03 0.18 -0.34 -0.55 8.37 7.64 2qejA1 LEU 439 HA 0.03 0.10 0.52 -0.75 4.35 4.24 2qejA1 LEU 439 HB2 -0.04 0.17 -0.08 -0.04 1.64 1.64 2qejA1 LEU 439 HB3 0.00 0.05 -0.22 -0.04 1.64 1.44 2qejA1 LEU 439 HG 0.09 -0.13 -0.08 -0.04 1.64 1.48 2qejA1 LEU 439 HD13 -0.02 -0.01 -0.27 -0.04 0.93 0.59 2qejA1 LEU 439 HD23 0.03 0.03 -0.07 -0.04 0.89 0.84 2qejA1 PRO 440 HA -0.01 0.08 0.35 -0.51 4.44 4.36 2qejA1 PRO 440 HB2 0.01 -0.05 0.12 -0.04 2.28 2.32 2qejA1 PRO 440 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 2qejA1 PRO 440 HG2 0.02 0.01 0.11 -0.04 2.03 2.13 2qejA1 PRO 440 HG3 0.01 0.06 0.15 -0.04 2.03 2.21 2qejA1 PRO 440 HD2 0.02 0.07 0.17 -0.04 3.68 3.90 2qejA1 PRO 440 HD3 0.02 0.26 0.35 -0.04 3.65 4.24 2qejA1 LEU 441 H 0.02 0.12 -0.20 -0.55 8.37 7.77 2qejA1 LEU 441 HA 0.02 0.20 0.80 -0.75 4.35 4.63 2qejA1 LEU 441 HB2 0.06 0.07 0.10 -0.04 1.64 1.84 2qejA1 LEU 441 HB3 0.06 -0.00 0.20 -0.04 1.64 1.85 2qejA1 LEU 441 HG 0.02 -0.10 -0.07 -0.04 1.64 1.46 2qejA1 LEU 441 HD13 0.03 0.00 0.01 -0.04 0.93 0.93 2qejA1 LEU 441 HD23 0.02 0.03 -0.05 -0.04 0.89 0.85 2qejA1 ALA 442 H -0.03 0.98 -0.21 -0.55 8.40 8.58 2qejA1 ALA 442 HA -0.16 0.12 0.41 -0.75 4.34 3.95 2qejA1 ALA 442 HB3 -0.08 0.06 0.08 -0.04 1.41 1.43 2qejA1 PHE 443 H 0.15 0.26 -0.89 -0.55 8.34 7.31 2qejA1 PHE 443 HA -0.02 0.36 1.11 -0.75 4.62 5.31 2qejA1 PHE 443 HB2 -0.02 0.00 -0.07 -0.04 3.15 3.03 2qejA1 PHE 443 HB3 -0.03 -0.11 0.03 -0.04 3.06 2.91 2qejA1 PHE 443 HD2 -0.03 0.07 -0.27 -0.04 7.28 7.02 2qejA1 PHE 443 HE2 -0.02 0.01 -0.18 -0.04 7.38 7.16 2qejA1 PHE 443 HZ -0.01 -0.03 -0.18 -0.04 7.32 7.05 2qejA1 THR 444 H 0.18 0.38 0.29 -0.55 8.28 8.58 2qejA1 THR 444 HA 0.05 0.12 0.69 -0.75 4.39 4.49 2qejA1 THR 444 HB -0.00 -0.07 -0.04 -0.04 4.32 4.17 2qejA1 THR 444 HG23 0.00 0.02 -0.03 -0.04 1.22 1.17 2qejA1 GLN 445 H 0.01 0.28 0.15 -0.55 8.47 8.36 2qejA1 GLN 445 HA -0.04 0.21 0.86 -0.75 4.36 4.63 2qejA1 GLN 445 HB2 -0.02 -0.00 -0.17 -0.04 2.15 1.91 2qejA1 GLN 445 HB3 -0.01 0.01 -0.00 -0.04 2.02 1.98 2qejA1 GLN 445 HG2 -0.01 -0.00 -0.32 -0.04 2.40 2.03 2qejA1 GLN 445 HG3 -0.04 -0.03 -0.19 -0.04 2.39 2.09 2qejA1 GLN 445 HE21 -0.01 0.08 -0.12 -0.04 6.97 6.88 2qejA1 GLN 445 HE22 0.00 -0.03 -0.18 -0.04 7.69 7.44 2qejA1 LYS 446 H -0.05 0.37 0.12 -0.55 8.42 8.30 2qejA1 LYS 446 HA 0.01 0.16 0.84 -0.75 4.32 4.58 2qejA1 LYS 446 HB2 -0.03 0.04 -0.09 -0.04 1.87 1.75 2qejA1 LYS 446 HB3 -0.03 -0.04 0.06 -0.04 1.79 1.74 2qejA1 LYS 446 HG2 0.04 -0.12 -0.08 -0.04 1.46 1.26 2qejA1 LYS 446 HG3 0.05 0.03 -0.08 -0.04 1.46 1.42 2qejA1 LYS 446 HD2 0.03 -0.01 0.17 -0.04 1.69 1.83 2qejA1 LYS 446 HD3 0.01 0.07 0.07 -0.04 1.68 1.79 2qejA1 LYS 446 HE2 0.06 -0.01 0.09 -0.04 2.99 3.09 2qejA1 LYS 446 HE3 0.10 0.01 0.13 -0.04 2.99 3.18 2qejA1 THR 447 H 0.04 0.21 0.14 -0.55 8.28 8.13 2qejA1 THR 447 HA 0.09 0.29 1.34 -0.75 4.39 5.36 2qejA1 THR 447 HB 0.04 -0.01 0.03 -0.04 4.32 4.33 2qejA1 THR 447 HG23 0.06 0.05 -0.11 -0.04 1.22 1.18 2qejA1 ILE 448 H 0.21 0.67 0.41 -0.55 8.25 8.99 2qejA1 ILE 448 HA 0.15 0.20 0.91 -0.75 4.18 4.68 2qejA1 ILE 448 HB 0.24 -0.06 -0.20 -0.04 1.89 1.84 2qejA1 ILE 448 HG12 0.28 -0.03 0.12 -0.04 1.49 1.82 2qejA1 ILE 448 HG13 0.18 0.07 -0.00 -0.04 1.21 1.42 2qejA1 ILE 448 HG23 0.54 -0.00 -0.28 -0.04 0.93 1.14 2qejA1 ILE 448 HD13 0.22 -0.01 -0.40 -0.04 0.88 0.65 2qejA1 ASP 449 H 0.19 0.44 0.28 -0.55 8.40 8.75 2qejA1 ASP 449 HA -0.48 0.07 0.38 -0.75 4.63 3.85 2qejA1 ASP 449 HB2 -0.30 0.31 0.12 -0.04 2.71 2.80 2qejA1 ASP 449 HB3 -0.06 0.02 0.01 -0.04 2.70 2.63 2qejA1 ARG 450 H -0.83 0.33 0.07 -0.55 8.46 7.47 2qejA1 ARG 450 HA 0.01 0.07 0.30 -0.75 4.34 3.96 2qejA1 ARG 450 HB2 -0.41 0.03 0.10 -0.04 1.90 1.58 2qejA1 ARG 450 HB3 -0.31 0.07 0.14 -0.04 1.80 1.66 2qejA1 ARG 450 HG2 -0.05 0.01 0.06 -0.04 1.67 1.65 2qejA1 ARG 450 HG3 -0.06 -0.00 0.06 -0.04 1.67 1.62 2qejA1 ARG 450 HD2 0.14 -0.01 0.04 -0.04 3.22 3.35 2qejA1 ARG 450 HD3 0.06 -0.02 0.03 -0.04 3.22 3.25