============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 5 1.000 -16.368 41.823 31.807 -99.200 -91.000 PHE 6 1.000 -22.047 37.518 27.595 -99.200 -91.000 PHE 11 1.000 -5.142 34.963 17.885 -99.200 -91.000 HIS 13 0.900 -5.313 28.168 25.681 -99.200 -91.000 TYR 18 0.840 -5.753 38.264 32.979 -99.200 -91.000 TYR 21 0.840 -3.103 30.910 36.032 -99.200 -91.000 TYR 36 0.840 -20.669 32.765 29.644 -99.200 -91.000 PHE 43 1.000 -20.890 32.741 16.716 -99.200 -91.000 TYR 54 0.840 -14.953 46.633 -0.829 -99.200 -91.000 TYR 68 0.840 -23.974 43.765 12.296 -99.200 -91.000 TYR 71 0.840 -25.809 42.684 19.030 -99.200 -91.000 TYR 73 0.840 -24.036 31.832 20.769 -99.200 -91.000 TYR 78 0.840 -24.916 33.558 27.123 -99.200 -91.000 PHE 82 1.000 -22.022 49.789 27.611 -99.200 -91.000 TRP 89 1.040 -7.094 52.519 16.532 -99.200 -91.000 TRP6 89 1.020 -7.465 51.200 14.615 -99.200 -91.000 TYR 114 0.840 -5.880 40.248 11.052 -99.200 -91.000 PHE 134 1.000 0.081 50.725 24.011 -99.200 -91.000 TYR 162 0.840 2.469 55.827 51.009 -99.200 -91.000 TYR 165 0.840 10.822 51.314 51.824 -99.200 -91.000 TYR 171 0.840 17.926 41.345 49.753 -99.200 -91.000 HIS 184 0.900 2.740 52.633 69.780 -99.200 -91.000 HIS 185 0.900 7.889 56.117 68.892 -99.200 -91.000 TRP 191 1.040 -0.995 59.251 58.074 -99.200 -91.000 TRP6 191 1.020 -2.785 60.210 56.857 -99.200 -91.000 TRP 194 1.040 1.509 57.017 54.738 -99.200 -91.000 TRP6 194 1.020 -0.785 56.796 54.237 -99.200 -91.000 HIS 195 0.900 0.385 63.225 53.528 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oy5B1 ASN 304 HA 0.00 -0.06 0.19 -0.75 4.76 4.13 1oy5B1 ASN 304 HB2 0.01 -0.11 -0.00 -0.04 2.88 2.74 1oy5B1 ASN 304 HB3 0.01 0.11 0.08 -0.04 2.79 2.95 1oy5B1 PRO 305 HA -0.01 0.04 0.20 -0.51 4.44 4.15 1oy5B1 PRO 305 HB2 0.03 -0.06 -0.07 -0.04 2.28 2.14 1oy5B1 PRO 305 HB3 0.00 -0.05 -0.37 -0.04 2.02 1.56 1oy5B1 PRO 305 HG2 0.02 -0.10 -0.01 -0.04 2.03 1.90 1oy5B1 PRO 305 HG3 0.01 0.67 0.17 -0.04 2.03 2.84 1oy5B1 PRO 305 HD2 0.02 0.06 -0.25 -0.04 3.68 3.47 1oy5B1 PRO 305 HD3 0.01 0.07 0.14 -0.04 3.65 3.83 1oy5B1 LEU 306 H -0.04 0.50 0.09 -0.55 8.37 8.37 1oy5B1 LEU 306 HA -0.12 0.22 0.69 -0.75 4.35 4.39 1oy5B1 LEU 306 HB2 -0.09 0.10 0.15 -0.04 1.64 1.76 1oy5B1 LEU 306 HB3 -0.12 -0.14 0.13 -0.04 1.64 1.48 1oy5B1 LEU 306 HG -0.19 0.21 -0.16 -0.04 1.64 1.45 1oy5B1 LEU 306 HD13 -0.21 -0.01 -0.13 -0.04 0.93 0.54 1oy5B1 LEU 306 HD23 -0.65 -0.07 -0.30 -0.04 0.89 -0.18 1oy5B1 ARG 307 H -0.18 0.65 0.33 -0.55 8.46 8.70 1oy5B1 ARG 307 HA -0.16 0.18 1.09 -0.75 4.34 4.70 1oy5B1 ARG 307 HB2 -0.04 0.02 0.20 -0.04 1.90 2.04 1oy5B1 ARG 307 HB3 -0.38 -0.08 -0.05 -0.04 1.80 1.24 1oy5B1 ARG 307 HG2 0.06 -0.05 -0.23 -0.04 1.67 1.40 1oy5B1 ARG 307 HG3 0.03 0.37 -0.11 -0.04 1.67 1.92 1oy5B1 ARG 307 HD2 0.18 -0.05 -0.03 -0.04 3.22 3.28 1oy5B1 ARG 307 HD3 0.21 -0.09 -0.08 -0.04 3.22 3.22 1oy5B1 PHE 308 H -0.15 0.82 0.42 -0.55 8.34 8.88 1oy5B1 PHE 308 HA -0.24 0.32 1.00 -0.75 4.62 4.94 1oy5B1 PHE 308 HB2 -0.14 0.02 0.19 -0.04 3.15 3.18 1oy5B1 PHE 308 HB3 -0.10 -0.12 -0.08 -0.04 3.06 2.72 1oy5B1 PHE 308 HD2 -0.05 0.04 -0.11 -0.04 7.28 7.12 1oy5B1 PHE 308 HE2 -0.01 -0.00 -0.15 -0.04 7.38 7.17 1oy5B1 PHE 308 HZ -0.02 0.01 -0.21 -0.04 7.32 7.06 1oy5B1 PHE 309 H 0.10 0.76 0.42 -0.55 8.34 9.07 1oy5B1 PHE 309 HA 0.12 0.30 0.97 -0.75 4.62 5.25 1oy5B1 PHE 309 HB2 0.01 -0.10 0.11 -0.04 3.15 3.12 1oy5B1 PHE 309 HB3 -0.01 0.01 0.03 -0.04 3.06 3.05 1oy5B1 PHE 309 HD2 -0.26 -0.03 -0.21 -0.04 7.28 6.74 1oy5B1 PHE 309 HE2 -0.98 -0.02 -0.16 -0.04 7.38 6.19 1oy5B1 PHE 309 HZ -0.34 0.05 -0.11 -0.04 7.32 6.88 1oy5B1 VAL 310 H 0.15 0.65 0.19 -0.55 8.24 8.68 1oy5B1 VAL 310 HA 0.07 0.20 1.07 -0.75 4.13 4.72 1oy5B1 VAL 310 HB 0.04 -0.10 0.11 -0.04 2.12 2.13 1oy5B1 VAL 310 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 1oy5B1 VAL 310 HG23 -0.00 0.03 -0.23 -0.04 0.95 0.70 1oy5B1 LEU 311 H 0.04 0.71 0.35 -0.55 8.37 8.92 1oy5B1 LEU 311 HA 0.04 0.20 0.81 -0.75 4.35 4.65 1oy5B1 LEU 311 HB2 0.01 0.07 0.04 -0.04 1.64 1.72 1oy5B1 LEU 311 HB3 -0.01 -0.10 0.31 -0.04 1.64 1.79 1oy5B1 LEU 311 HG -0.03 -0.09 -0.12 -0.04 1.64 1.36 1oy5B1 LEU 311 HD13 -0.03 0.04 -0.13 -0.04 0.93 0.77 1oy5B1 LEU 311 HD23 -0.07 0.00 -0.02 -0.04 0.89 0.76 1oy5B1 THR 312 H 0.02 0.76 0.48 -0.55 8.28 8.99 1oy5B1 THR 312 HA -0.06 0.18 0.78 -0.75 4.39 4.53 1oy5B1 THR 312 HB -0.01 0.13 -0.23 -0.04 4.32 4.18 1oy5B1 THR 312 HG23 0.04 0.06 -0.31 -0.04 1.22 0.97 1oy5B1 ILE 313 H -0.24 0.22 0.18 -0.55 8.25 7.86 1oy5B1 ILE 313 HA -0.15 0.07 0.81 -0.75 4.18 4.16 1oy5B1 ILE 313 HB -0.40 0.06 0.17 -0.04 1.89 1.67 1oy5B1 ILE 313 HG12 -0.68 -0.05 0.08 -0.04 1.49 0.81 1oy5B1 ILE 313 HG13 -2.39 0.04 -0.27 -0.04 1.21 -1.45 1oy5B1 ILE 313 HG23 -0.16 0.01 -0.01 -0.04 0.93 0.72 1oy5B1 ILE 313 HD13 -0.46 0.02 0.01 -0.04 0.88 0.40 1oy5B1 PHE 314 H -0.04 0.03 -0.23 -0.55 8.34 7.54 1oy5B1 PHE 314 HA 0.04 0.25 0.86 -0.75 4.62 5.01 1oy5B1 PHE 314 HB2 -0.00 -0.03 0.14 -0.04 3.15 3.22 1oy5B1 PHE 314 HB3 0.03 -0.02 0.14 -0.04 3.06 3.16 1oy5B1 PHE 314 HD2 -0.00 0.01 0.02 -0.04 7.28 7.27 1oy5B1 PHE 314 HE2 -0.01 0.04 -0.01 -0.04 7.38 7.36 1oy5B1 PHE 314 HZ 0.02 0.04 -0.01 -0.04 7.32 7.33 1oy5B1 PRO 315 HA 0.09 0.07 0.42 -0.51 4.44 4.51 1oy5B1 PRO 315 HB2 0.10 0.11 -0.12 -0.04 2.28 2.33 1oy5B1 PRO 315 HB3 0.09 0.08 -0.17 -0.04 2.02 1.98 1oy5B1 PRO 315 HG2 0.11 0.02 0.01 -0.04 2.03 2.13 1oy5B1 PRO 315 HG3 0.07 0.06 -0.03 -0.04 2.03 2.09 1oy5B1 PRO 315 HD2 0.09 0.31 -0.26 -0.04 3.68 3.78 1oy5B1 PRO 315 HD3 0.04 0.19 -0.33 -0.04 3.65 3.51 1oy5B1 HIS 316 H 0.22 0.16 -0.22 -0.55 8.41 8.02 1oy5B1 HIS 316 HA 0.05 0.11 0.31 -0.75 4.63 4.35 1oy5B1 HIS 316 HB2 0.06 0.03 0.06 -0.04 3.26 3.38 1oy5B1 HIS 316 HB3 0.06 -0.02 0.00 -0.04 3.20 3.21 1oy5B1 HIS 316 HD2 0.03 0.03 -0.00 -0.04 6.97 6.98 1oy5B1 HIS 316 HE1 0.03 0.02 -0.04 -0.04 7.75 7.71 1oy5B1 ILE 317 H 0.12 0.17 -0.45 -0.55 8.25 7.54 1oy5B1 ILE 317 HA -0.05 0.08 0.31 -0.75 4.18 3.76 1oy5B1 ILE 317 HB 0.07 0.16 0.09 -0.04 1.89 2.17 1oy5B1 ILE 317 HG12 -0.03 0.04 -0.02 -0.04 1.49 1.45 1oy5B1 ILE 317 HG13 0.02 -0.06 -0.03 -0.04 1.21 1.10 1oy5B1 ILE 317 HG23 -0.01 -0.00 -0.21 -0.04 0.93 0.67 1oy5B1 ILE 317 HD13 -0.12 -0.01 -0.00 -0.04 0.88 0.71 1oy5B1 ILE 318 H 0.04 0.20 -0.17 -0.55 8.25 7.77 1oy5B1 ILE 318 HA 0.00 0.03 0.45 -0.75 4.18 3.91 1oy5B1 ILE 318 HB 0.03 0.11 0.18 -0.04 1.89 2.17 1oy5B1 ILE 318 HG12 0.04 0.03 0.06 -0.04 1.49 1.58 1oy5B1 ILE 318 HG13 0.02 0.01 -0.03 -0.04 1.21 1.17 1oy5B1 ILE 318 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.74 1oy5B1 ILE 318 HD13 -0.03 -0.03 -0.11 -0.04 0.88 0.67 1oy5B1 SER 319 H 0.01 0.48 -0.03 -0.55 8.46 8.38 1oy5B1 SER 319 HA -0.01 0.07 0.21 -0.75 4.49 4.00 1oy5B1 SER 319 HB2 0.00 0.03 0.04 -0.04 3.95 3.99 1oy5B1 SER 319 HB3 0.03 0.00 0.07 -0.04 3.93 3.99 1oy5B1 CYS 320 H -0.12 0.41 -0.48 -0.55 8.50 7.76 1oy5B1 CYS 320 HA -0.07 0.06 0.51 -0.75 4.58 4.33 1oy5B1 CYS 320 HB2 -0.48 0.02 0.08 -0.04 2.97 2.55 1oy5B1 CYS 320 HB3 -0.12 0.07 0.14 -0.04 2.97 3.01 1oy5B1 TYR 321 H 0.11 0.49 -0.08 -0.55 8.29 8.26 1oy5B1 TYR 321 HA 0.05 -0.01 0.40 -0.75 4.56 4.26 1oy5B1 TYR 321 HB2 -0.04 0.01 0.13 -0.04 3.06 3.13 1oy5B1 TYR 321 HB3 -0.04 0.11 0.08 -0.04 2.98 3.09 1oy5B1 TYR 321 HD2 -0.04 0.02 -0.12 -0.04 7.15 6.97 1oy5B1 TYR 321 HE2 -0.04 -0.02 -0.05 -0.04 6.85 6.70 1oy5B1 SER 322 H 0.04 0.32 -0.48 -0.55 8.46 7.80 1oy5B1 SER 322 HA -0.01 0.01 0.34 -0.75 4.49 4.08 1oy5B1 SER 322 HB2 -0.03 0.10 0.04 -0.04 3.95 4.02 1oy5B1 SER 322 HB3 -0.04 0.00 0.06 -0.04 3.93 3.91 1oy5B1 GLU 323 H -0.10 0.34 -0.67 -0.55 8.60 7.62 1oy5B1 GLU 323 HA -0.25 0.17 0.70 -0.75 4.29 4.15 1oy5B1 GLU 323 HB2 -0.42 0.16 0.09 -0.04 2.09 1.88 1oy5B1 GLU 323 HB3 -0.68 -0.08 0.13 -0.04 1.99 1.32 1oy5B1 GLU 323 HG2 -0.18 -0.03 -0.00 -0.04 2.34 2.09 1oy5B1 GLU 323 HG3 -0.13 0.15 -0.09 -0.04 2.34 2.24 1oy5B1 TYR 324 H -0.12 0.34 -0.17 -0.55 8.29 7.79 1oy5B1 TYR 324 HA -0.10 0.21 0.88 -0.75 4.56 4.80 1oy5B1 TYR 324 HB2 -0.25 0.01 -0.04 -0.04 3.06 2.74 1oy5B1 TYR 324 HB3 -0.13 -0.10 0.11 -0.04 2.98 2.82 1oy5B1 TYR 324 HD2 -0.12 0.03 -0.01 -0.04 7.15 7.01 1oy5B1 TYR 324 HE2 -0.06 0.01 -0.01 -0.04 6.85 6.75 1oy5B1 GLY 325 H 0.05 0.14 0.13 -0.55 8.43 8.20 1oy5B1 GLY 325 HA2 -0.02 0.08 0.33 -0.51 4.01 3.89 1oy5B1 GLY 325 HA3 -0.06 0.01 0.33 -0.51 4.01 3.78 1oy5B1 ILE 326 H -0.02 0.14 0.17 -0.55 8.25 7.99 1oy5B1 ILE 326 HA -0.01 0.12 0.37 -0.75 4.18 3.91 1oy5B1 ILE 326 HB 0.02 0.01 0.07 -0.04 1.89 1.95 1oy5B1 ILE 326 HG12 -0.00 -0.08 0.10 -0.04 1.49 1.47 1oy5B1 ILE 326 HG13 0.00 0.07 0.01 -0.04 1.21 1.26 1oy5B1 ILE 326 HG23 0.01 0.03 -0.13 -0.04 0.93 0.80 1oy5B1 ILE 326 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.77 1oy5B1 VAL 327 H -0.01 0.12 -0.03 -0.55 8.24 7.77 1oy5B1 VAL 327 HA 0.03 0.09 0.27 -0.75 4.13 3.76 1oy5B1 VAL 327 HB 0.01 0.12 0.05 -0.04 2.12 2.25 1oy5B1 VAL 327 HG13 0.03 0.02 -0.19 -0.04 0.97 0.79 1oy5B1 VAL 327 HG23 0.13 0.00 -0.10 -0.04 0.95 0.94 1oy5B1 LYS 328 H -0.06 0.35 -0.46 -0.55 8.42 7.70 1oy5B1 LYS 328 HA -0.07 0.20 0.33 -0.75 4.32 4.03 1oy5B1 LYS 328 HB2 -0.13 -0.05 -0.53 -0.04 1.87 1.12 1oy5B1 LYS 328 HB3 -0.07 0.10 -0.33 -0.04 1.79 1.45 1oy5B1 LYS 328 HG2 -0.08 -0.07 -0.23 -0.04 1.46 1.04 1oy5B1 LYS 328 HG3 -0.14 0.05 -0.03 -0.04 1.46 1.30 1oy5B1 LYS 328 HD2 -0.22 0.52 -0.11 -0.04 1.69 1.84 1oy5B1 LYS 328 HD3 -0.09 -0.10 -0.14 -0.04 1.68 1.30 1oy5B1 LYS 328 HE2 -0.08 -0.03 -0.06 -0.04 2.99 2.78 1oy5B1 LYS 328 HE3 -0.13 0.00 0.01 -0.04 2.99 2.83 1oy5B1 GLN 329 H -0.03 0.27 -0.40 -0.55 8.47 7.76 1oy5B1 GLN 329 HA -0.02 0.01 0.39 -0.75 4.36 3.98 1oy5B1 GLN 329 HB2 -0.02 0.04 0.09 -0.04 2.15 2.21 1oy5B1 GLN 329 HB3 -0.01 0.14 0.11 -0.04 2.02 2.22 1oy5B1 GLN 329 HG2 -0.01 0.09 -0.07 -0.04 2.40 2.37 1oy5B1 GLN 329 HG3 -0.01 -0.05 0.02 -0.04 2.39 2.31 1oy5B1 GLN 329 HE21 -0.00 -0.11 0.01 -0.04 6.97 6.82 1oy5B1 GLN 329 HE22 -0.00 0.25 0.02 -0.04 7.69 7.92 1oy5B1 ALA 330 H -0.00 0.68 -0.03 -0.55 8.40 8.50 1oy5B1 ALA 330 HA 0.00 0.07 0.41 -0.75 4.34 4.07 1oy5B1 ALA 330 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 1oy5B1 ILE 331 H -0.01 0.54 -0.25 -0.55 8.25 7.97 1oy5B1 ILE 331 HA -0.02 0.31 0.55 -0.75 4.18 4.27 1oy5B1 ILE 331 HB -0.04 0.12 0.21 -0.04 1.89 2.15 1oy5B1 ILE 331 HG12 -0.04 -0.02 -0.06 -0.04 1.49 1.34 1oy5B1 ILE 331 HG13 -0.01 0.05 -0.01 -0.04 1.21 1.20 1oy5B1 ILE 331 HG23 -0.05 -0.02 -0.06 -0.04 0.93 0.76 1oy5B1 ILE 331 HD13 -0.05 -0.02 -0.04 -0.04 0.88 0.73 1oy5B1 LYS 332 H -0.03 0.71 0.06 -0.55 8.42 8.60 1oy5B1 LYS 332 HA -0.03 -0.04 0.38 -0.75 4.32 3.89 1oy5B1 LYS 332 HB2 -0.04 0.07 0.17 -0.04 1.87 2.03 1oy5B1 LYS 332 HB3 -0.02 0.05 0.17 -0.04 1.79 1.95 1oy5B1 LYS 332 HG2 -0.02 0.01 -0.03 -0.04 1.46 1.38 1oy5B1 LYS 332 HG3 -0.03 -0.06 0.07 -0.04 1.46 1.41 1oy5B1 LYS 332 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.57 1oy5B1 LYS 332 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 1oy5B1 LYS 332 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.90 1oy5B1 LYS 332 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.87 1oy5B1 LYS 333 H -0.01 0.58 -0.34 -0.55 8.42 8.10 1oy5B1 LYS 333 HA -0.01 0.03 0.59 -0.75 4.32 4.18 1oy5B1 LYS 333 HB2 -0.00 0.06 0.11 -0.04 1.87 2.00 1oy5B1 LYS 333 HB3 -0.00 -0.03 0.13 -0.04 1.79 1.84 1oy5B1 LYS 333 HG2 -0.00 -0.10 0.04 -0.04 1.46 1.36 1oy5B1 LYS 333 HG3 -0.01 0.03 0.05 -0.04 1.46 1.49 1oy5B1 LYS 333 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 1oy5B1 LYS 333 HD3 -0.00 0.11 0.11 -0.04 1.68 1.86 1oy5B1 LYS 333 HE2 -0.00 -0.10 0.03 -0.04 2.99 2.87 1oy5B1 LYS 333 HE3 -0.00 -0.09 0.02 -0.04 2.99 2.87 1oy5B1 GLY 334 H -0.01 0.62 -0.30 -0.55 8.43 8.20 1oy5B1 GLY 334 HA2 -0.00 0.03 0.35 -0.51 4.01 3.88 1oy5B1 GLY 334 HA3 0.00 -0.01 0.42 -0.51 4.01 3.92 1oy5B1 LYS 335 H -0.00 0.47 -0.02 -0.55 8.42 8.32 1oy5B1 LYS 335 HA -0.00 0.14 0.85 -0.75 4.32 4.56 1oy5B1 LYS 335 HB2 0.01 -0.05 -0.07 -0.04 1.87 1.71 1oy5B1 LYS 335 HB3 0.00 -0.02 0.02 -0.04 1.79 1.75 1oy5B1 LYS 335 HG2 0.00 0.02 -0.22 -0.04 1.46 1.22 1oy5B1 LYS 335 HG3 0.00 -0.02 -0.21 -0.04 1.46 1.19 1oy5B1 LYS 335 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 1oy5B1 LYS 335 HD3 0.00 0.05 -0.28 -0.04 1.68 1.40 1oy5B1 LYS 335 HE2 0.00 0.12 -0.02 -0.04 2.99 3.05 1oy5B1 LYS 335 HE3 0.00 -0.03 0.03 -0.04 2.99 2.95 1oy5B1 VAL 336 H 0.00 0.31 -0.02 -0.55 8.24 7.98 1oy5B1 VAL 336 HA -0.01 0.34 0.60 -0.75 4.13 4.30 1oy5B1 VAL 336 HB 0.12 0.01 0.03 -0.04 2.12 2.24 1oy5B1 VAL 336 HG13 0.06 -0.00 -0.22 -0.04 0.97 0.76 1oy5B1 VAL 336 HG23 0.05 -0.07 -0.29 -0.04 0.95 0.60 1oy5B1 GLU 337 H -0.01 0.91 0.39 -0.55 8.60 9.34 1oy5B1 GLU 337 HA -0.08 0.10 0.73 -0.75 4.29 4.29 1oy5B1 GLU 337 HB2 0.04 0.07 0.00 -0.04 2.09 2.17 1oy5B1 GLU 337 HB3 -0.11 -0.06 -0.06 -0.04 1.99 1.72 1oy5B1 GLU 337 HG2 -0.07 -0.03 0.04 -0.04 2.34 2.24 1oy5B1 GLU 337 HG3 -0.00 0.08 -0.39 -0.04 2.34 1.99 1oy5B1 VAL 338 H -0.21 0.25 0.11 -0.55 8.24 7.85 1oy5B1 VAL 338 HA 0.01 0.17 0.99 -0.75 4.13 4.54 1oy5B1 VAL 338 HB -0.07 0.02 0.10 -0.04 2.12 2.12 1oy5B1 VAL 338 HG13 -0.02 -0.03 -0.27 -0.04 0.97 0.61 1oy5B1 VAL 338 HG23 0.01 0.01 -0.21 -0.04 0.95 0.72 1oy5B1 TYR 339 H 0.09 0.78 0.25 -0.55 8.29 8.86 1oy5B1 TYR 339 HA 0.04 0.23 0.98 -0.75 4.56 5.05 1oy5B1 TYR 339 HB2 0.06 0.01 0.25 -0.04 3.06 3.33 1oy5B1 TYR 339 HB3 0.15 -0.01 -0.04 -0.04 2.98 3.05 1oy5B1 TYR 339 HD2 -0.15 0.07 -0.11 -0.04 7.15 6.92 1oy5B1 TYR 339 HE2 0.03 0.02 -0.10 -0.04 6.85 6.76 1oy5B1 PRO 340 HA 0.10 0.09 0.70 -0.51 4.44 4.82 1oy5B1 PRO 340 HB2 0.09 -0.06 0.01 -0.04 2.28 2.28 1oy5B1 PRO 340 HB3 0.07 -0.05 0.14 -0.04 2.02 2.14 1oy5B1 PRO 340 HG2 0.07 0.03 0.10 -0.04 2.03 2.19 1oy5B1 PRO 340 HG3 0.04 -0.01 0.04 -0.04 2.03 2.06 1oy5B1 PRO 340 HD2 0.07 0.15 0.26 -0.04 3.68 4.13 1oy5B1 PRO 340 HD3 0.01 0.28 -0.11 -0.04 3.65 3.80 1oy5B1 ILE 341 H 0.12 0.85 0.36 -0.55 8.25 9.04 1oy5B1 ILE 341 HA 0.18 0.17 0.83 -0.75 4.18 4.61 1oy5B1 ILE 341 HB 0.09 -0.12 -0.03 -0.04 1.89 1.79 1oy5B1 ILE 341 HG12 0.22 0.03 -0.18 -0.04 1.49 1.52 1oy5B1 ILE 341 HG13 0.15 0.01 -0.17 -0.04 1.21 1.17 1oy5B1 ILE 341 HG23 0.13 0.01 -0.22 -0.04 0.93 0.81 1oy5B1 ILE 341 HD13 0.32 0.04 -0.20 -0.04 0.88 1.00 1oy5B1 ASP 342 H 0.13 0.24 0.09 -0.55 8.40 8.32 1oy5B1 ASP 342 HA 0.06 0.26 0.71 -0.75 4.63 4.90 1oy5B1 ASP 342 HB2 0.06 0.06 0.09 -0.04 2.71 2.88 1oy5B1 ASP 342 HB3 0.04 0.03 0.23 -0.04 2.70 2.96 1oy5B1 LEU 343 H 0.04 0.54 0.25 -0.55 8.37 8.65 1oy5B1 LEU 343 HA 0.17 0.11 0.20 -0.75 4.35 4.08 1oy5B1 LEU 343 HB2 -0.01 -0.03 -0.15 -0.04 1.64 1.41 1oy5B1 LEU 343 HB3 0.02 -0.00 -0.23 -0.04 1.64 1.38 1oy5B1 LEU 343 HG -0.01 0.02 -0.13 -0.04 1.64 1.48 1oy5B1 LEU 343 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.77 1oy5B1 LEU 343 HD23 0.03 0.01 -0.20 -0.04 0.89 0.69 1oy5B1 ARG 344 H 0.02 0.07 -0.33 -0.55 8.46 7.66 1oy5B1 ARG 344 HA 0.02 0.07 0.41 -0.75 4.34 4.09 1oy5B1 ARG 344 HB2 -0.01 0.02 0.08 -0.04 1.90 1.94 1oy5B1 ARG 344 HB3 -0.01 0.05 0.12 -0.04 1.80 1.92 1oy5B1 ARG 344 HG2 -0.02 0.00 0.05 -0.04 1.67 1.66 1oy5B1 ARG 344 HG3 -0.04 -0.07 0.10 -0.04 1.67 1.62 1oy5B1 ARG 344 HD2 -0.01 0.01 0.08 -0.04 3.22 3.26 1oy5B1 ARG 344 HD3 -0.01 0.08 0.10 -0.04 3.22 3.35 1oy5B1 GLU 345 H -0.02 0.26 -0.16 -0.55 8.60 8.14 1oy5B1 GLU 345 HA -0.15 0.06 0.33 -0.75 4.29 3.78 1oy5B1 GLU 345 HB2 -0.41 0.10 0.03 -0.04 2.09 1.76 1oy5B1 GLU 345 HB3 -0.38 0.02 0.13 -0.04 1.99 1.72 1oy5B1 GLU 345 HG2 -0.05 -0.09 0.11 -0.04 2.34 2.26 1oy5B1 GLU 345 HG3 -0.11 0.01 0.07 -0.04 2.34 2.27 1oy5B1 PHE 346 H 0.10 0.28 -0.82 -0.55 8.34 7.35 1oy5B1 PHE 346 HA -0.03 0.21 0.79 -0.75 4.62 4.84 1oy5B1 PHE 346 HB2 -0.02 0.05 0.02 -0.04 3.15 3.16 1oy5B1 PHE 346 HB3 0.00 -0.07 0.13 -0.04 3.06 3.07 1oy5B1 PHE 346 HD2 -0.05 0.01 -0.18 -0.04 7.28 7.02 1oy5B1 PHE 346 HE2 -0.20 -0.03 -0.11 -0.04 7.38 6.99 1oy5B1 PHE 346 HZ -1.27 0.02 -0.08 -0.04 7.32 5.95 1oy5B1 ALA 347 H 0.02 0.49 -0.07 -0.55 8.40 8.29 1oy5B1 ALA 347 HA 0.06 0.20 0.91 -0.75 4.34 4.75 1oy5B1 ALA 347 HB3 0.03 -0.00 -0.19 -0.04 1.41 1.21 1oy5B1 PRO 348 HA 0.01 0.12 0.27 -0.51 4.44 4.33 1oy5B1 PRO 348 HB2 0.01 0.03 0.12 -0.04 2.28 2.41 1oy5B1 PRO 348 HB3 0.02 0.06 0.13 -0.04 2.02 2.19 1oy5B1 PRO 348 HG2 0.01 -0.17 0.13 -0.04 2.03 1.97 1oy5B1 PRO 348 HG3 0.02 0.07 0.12 -0.04 2.03 2.20 1oy5B1 PRO 348 HD2 0.04 0.15 0.21 -0.04 3.68 4.03 1oy5B1 PRO 348 HD3 0.04 0.16 0.19 -0.04 3.65 3.99 1oy5B1 LYS 349 H 0.01 0.04 -0.02 -0.55 8.42 7.90 1oy5B1 LYS 349 HA -0.00 0.31 0.85 -0.75 4.32 4.72 1oy5B1 LYS 349 HB2 -0.00 0.03 0.21 -0.04 1.87 2.07 1oy5B1 LYS 349 HB3 -0.00 0.06 0.03 -0.04 1.79 1.83 1oy5B1 LYS 349 HG2 0.00 -0.05 0.08 -0.04 1.46 1.45 1oy5B1 LYS 349 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.39 1oy5B1 LYS 349 HD2 -0.00 0.02 0.04 -0.04 1.69 1.70 1oy5B1 LYS 349 HD3 -0.00 0.03 0.02 -0.04 1.68 1.68 1oy5B1 LYS 349 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.97 1oy5B1 LYS 349 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 1oy5B1 GLY 350 H 0.00 0.40 -0.61 -0.55 8.43 7.67 1oy5B1 GLY 350 HA2 -0.00 0.14 0.31 -0.51 4.01 3.95 1oy5B1 GLY 350 HA3 -0.00 0.13 0.56 -0.51 4.01 4.18 1oy5B1 GLN 351 H 0.00 -0.05 -0.54 -0.55 8.47 7.34 1oy5B1 GLN 351 HA 0.00 0.10 0.63 -0.75 4.36 4.34 1oy5B1 GLN 351 HB2 -0.00 0.07 0.04 -0.04 2.15 2.22 1oy5B1 GLN 351 HB3 0.00 -0.08 0.14 -0.04 2.02 2.04 1oy5B1 GLN 351 HG2 -0.01 -0.06 -0.27 -0.04 2.40 2.02 1oy5B1 GLN 351 HG3 -0.02 0.06 0.07 -0.04 2.39 2.46 1oy5B1 GLN 351 HE21 -0.03 -0.04 0.05 -0.04 6.97 6.92 1oy5B1 GLN 351 HE22 -0.03 0.08 0.10 -0.04 7.69 7.80 1oy5B1 VAL 352 H 0.02 0.23 0.20 -0.55 8.24 8.13 1oy5B1 VAL 352 HA 0.03 0.20 0.80 -0.75 4.13 4.41 1oy5B1 VAL 352 HB 0.03 -0.03 0.08 -0.04 2.12 2.16 1oy5B1 VAL 352 HG13 0.03 0.04 -0.34 -0.04 0.97 0.66 1oy5B1 VAL 352 HG23 0.03 0.00 -0.05 -0.04 0.95 0.89 1oy5B1 ASP 353 H 0.01 0.22 -0.02 -0.55 8.40 8.06 1oy5B1 ASP 353 HA 0.03 0.25 0.91 -0.75 4.63 5.07 1oy5B1 ASP 353 HB2 -0.05 0.01 -0.18 -0.04 2.71 2.45 1oy5B1 ASP 353 HB3 0.16 -0.02 -0.31 -0.04 2.70 2.49 1oy5B1 ASP 354 H -0.03 0.61 0.33 -0.55 8.40 8.77 1oy5B1 ASP 354 HA -0.07 0.14 0.81 -0.75 4.63 4.77 1oy5B1 ASP 354 HB2 -0.03 -0.05 -0.24 -0.04 2.71 2.34 1oy5B1 ASP 354 HB3 -0.08 0.09 -0.07 -0.04 2.70 2.60 1oy5B1 VAL 355 H -0.10 0.10 0.19 -0.55 8.24 7.89 1oy5B1 VAL 355 HA -0.09 0.23 0.68 -0.75 4.13 4.20 1oy5B1 VAL 355 HB -0.13 -0.05 0.15 -0.04 2.12 2.05 1oy5B1 VAL 355 HG13 -0.08 0.09 0.09 -0.04 0.97 1.03 1oy5B1 VAL 355 HG23 -0.07 -0.01 0.12 -0.04 0.95 0.95 1oy5B1 PRO 356 HA -0.14 0.06 0.56 -0.51 4.44 4.41 1oy5B1 PRO 356 HB2 0.02 0.15 -0.04 -0.04 2.28 2.36 1oy5B1 PRO 356 HB3 0.01 -0.01 -0.01 -0.04 2.02 1.96 1oy5B1 PRO 356 HG2 -0.02 -0.11 0.05 -0.04 2.03 1.91 1oy5B1 PRO 356 HG3 0.00 0.01 -0.15 -0.04 2.03 1.85 1oy5B1 PRO 356 HD2 -0.05 0.20 0.34 -0.04 3.68 4.12 1oy5B1 PRO 356 HD3 -0.04 0.07 0.17 -0.04 3.65 3.80 1oy5B1 TYR 357 H 0.10 0.09 0.12 -0.55 8.29 8.05 1oy5B1 TYR 357 HA 0.00 0.16 0.72 -0.75 4.56 4.69 1oy5B1 TYR 357 HB2 0.01 0.00 0.08 -0.04 3.06 3.11 1oy5B1 TYR 357 HB3 0.00 -0.02 0.11 -0.04 2.98 3.03 1oy5B1 TYR 357 HD2 0.01 -0.03 0.04 -0.04 7.15 7.13 1oy5B1 TYR 357 HE2 0.00 -0.00 0.00 -0.04 6.85 6.81 1oy5B1 GLY 358 H 0.18 0.15 0.14 -0.55 8.43 8.36 1oy5B1 GLY 358 HA2 0.06 0.01 0.34 -0.51 4.01 3.91 1oy5B1 GLY 358 HA3 0.06 0.08 0.36 -0.51 4.01 4.00 1oy5B1 GLY 359 H 0.06 -0.05 -0.73 -0.55 8.43 7.16 1oy5B1 GLY 359 HA2 0.01 -0.00 0.23 -0.51 4.01 3.74 1oy5B1 GLY 359 HA3 0.02 0.02 0.17 -0.51 4.01 3.71 1oy5B1 LEU 360 H -0.00 0.18 0.01 -0.55 8.37 8.02 1oy5B1 LEU 360 HA 0.01 0.26 0.85 -0.75 4.35 4.72 1oy5B1 LEU 360 HB2 0.01 -0.08 -0.09 -0.04 1.64 1.45 1oy5B1 LEU 360 HB3 0.02 -0.00 -0.09 -0.04 1.64 1.53 1oy5B1 LEU 360 HG 0.02 -0.06 -0.13 -0.04 1.64 1.43 1oy5B1 LEU 360 HD13 0.00 0.07 0.07 -0.04 0.93 1.03 1oy5B1 LEU 360 HD23 0.03 0.01 -0.70 -0.04 0.89 0.19 1oy5B1 PRO 361 HA -0.00 0.06 0.52 -0.51 4.44 4.51 1oy5B1 PRO 361 HB2 0.02 0.01 0.21 -0.04 2.28 2.47 1oy5B1 PRO 361 HB3 0.01 0.02 0.17 -0.04 2.02 2.18 1oy5B1 PRO 361 HG2 0.01 0.04 0.10 -0.04 2.03 2.13 1oy5B1 PRO 361 HG3 0.01 0.04 0.08 -0.04 2.03 2.11 1oy5B1 PRO 361 HD2 0.01 0.13 0.21 -0.04 3.68 3.99 1oy5B1 PRO 361 HD3 0.00 0.18 0.04 -0.04 3.65 3.83 1oy5B1 GLY 362 H -0.01 0.66 0.30 -0.55 8.43 8.83 1oy5B1 GLY 362 HA2 -0.02 0.01 0.29 -0.51 4.01 3.77 1oy5B1 GLY 362 HA3 0.02 0.06 0.63 -0.51 4.01 4.22 1oy5B1 MET 363 H -0.00 0.19 0.26 -0.55 8.47 8.37 1oy5B1 MET 363 HA -0.08 0.31 0.90 -0.75 4.52 4.90 1oy5B1 MET 363 HB2 -0.59 -0.07 -0.03 -0.04 2.15 1.42 1oy5B1 MET 363 HB3 -0.25 -0.01 -0.09 -0.04 2.03 1.64 1oy5B1 MET 363 HG2 -0.19 -0.10 -0.57 -0.04 2.63 1.74 1oy5B1 MET 363 HG3 -0.37 -0.00 -0.15 -0.04 2.56 1.99 1oy5B1 MET 363 HE3 -0.08 0.01 -0.02 -0.04 2.10 1.97 1oy5B1 VAL 364 H -0.01 0.66 0.33 -0.55 8.24 8.68 1oy5B1 VAL 364 HA 0.13 0.20 0.95 -0.75 4.13 4.66 1oy5B1 VAL 364 HB 0.02 0.01 -0.04 -0.04 2.12 2.07 1oy5B1 VAL 364 HG13 0.07 0.05 -0.35 -0.04 0.97 0.69 1oy5B1 VAL 364 HG23 0.08 -0.01 -0.34 -0.04 0.95 0.64 1oy5B1 LEU 365 H 0.11 0.55 0.35 -0.55 8.37 8.83 1oy5B1 LEU 365 HA 0.09 0.13 0.62 -0.75 4.35 4.44 1oy5B1 LEU 365 HB2 0.03 -0.09 0.27 -0.04 1.64 1.81 1oy5B1 LEU 365 HB3 0.03 0.09 0.09 -0.04 1.64 1.81 1oy5B1 LEU 365 HG 0.06 0.08 0.11 -0.04 1.64 1.85 1oy5B1 LEU 365 HD13 -0.06 -0.02 -0.01 -0.04 0.93 0.80 1oy5B1 LEU 365 HD23 0.11 -0.01 -0.08 -0.04 0.89 0.86 1oy5B1 LYS 366 H 0.04 0.76 0.40 -0.55 8.42 9.07 1oy5B1 LYS 366 HA 0.05 0.09 0.55 -0.75 4.32 4.26 1oy5B1 LYS 366 HB2 0.04 0.03 0.04 -0.04 1.87 1.94 1oy5B1 LYS 366 HB3 0.04 -0.08 0.06 -0.04 1.79 1.77 1oy5B1 LYS 366 HG2 0.01 0.01 -0.10 -0.04 1.46 1.34 1oy5B1 LYS 366 HG3 0.02 -0.03 -0.36 -0.04 1.46 1.05 1oy5B1 LYS 366 HD2 -0.00 0.01 -0.31 -0.04 1.69 1.35 1oy5B1 LYS 366 HD3 0.02 0.16 -0.12 -0.04 1.68 1.69 1oy5B1 LYS 366 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1oy5B1 LYS 366 HE3 0.00 0.00 -0.04 -0.04 2.99 2.92 1oy5B1 PRO 367 HA 0.14 0.10 0.47 -0.51 4.44 4.64 1oy5B1 PRO 367 HB2 0.07 0.08 -0.03 -0.04 2.28 2.36 1oy5B1 PRO 367 HB3 0.17 0.02 -0.01 -0.04 2.02 2.15 1oy5B1 PRO 367 HG2 0.06 0.08 0.07 -0.04 2.03 2.20 1oy5B1 PRO 367 HG3 0.08 -0.04 0.06 -0.04 2.03 2.10 1oy5B1 PRO 367 HD2 0.06 0.10 0.21 -0.04 3.68 4.00 1oy5B1 PRO 367 HD3 0.06 0.17 0.25 -0.04 3.65 4.09 1oy5B1 GLU 368 H 0.07 0.12 -0.05 -0.55 8.60 8.20 1oy5B1 GLU 368 HA 0.10 0.07 0.26 -0.75 4.29 3.97 1oy5B1 GLU 368 HB2 0.06 0.08 0.10 -0.04 2.09 2.29 1oy5B1 GLU 368 HB3 0.06 0.06 0.04 -0.04 1.99 2.11 1oy5B1 GLU 368 HG2 0.03 0.05 0.04 -0.04 2.34 2.42 1oy5B1 GLU 368 HG3 0.02 -0.03 0.05 -0.04 2.34 2.34 1oy5B1 PRO 369 HA 0.14 0.27 0.35 -0.51 4.44 4.68 1oy5B1 PRO 369 HB2 0.06 -0.01 -0.06 -0.04 2.28 2.23 1oy5B1 PRO 369 HB3 0.12 0.13 -0.20 -0.04 2.02 2.03 1oy5B1 PRO 369 HG2 0.05 0.02 0.03 -0.04 2.03 2.09 1oy5B1 PRO 369 HG3 0.07 0.08 0.03 -0.04 2.03 2.16 1oy5B1 PRO 369 HD2 0.07 0.20 -0.31 -0.04 3.68 3.60 1oy5B1 PRO 369 HD3 0.07 0.01 0.07 -0.04 3.65 3.75 1oy5B1 ILE 370 H 0.06 0.26 -0.35 -0.55 8.25 7.67 1oy5B1 ILE 370 HA -0.06 0.04 0.39 -0.75 4.18 3.79 1oy5B1 ILE 370 HB -0.01 0.13 0.11 -0.04 1.89 2.08 1oy5B1 ILE 370 HG12 -0.04 -0.04 -0.02 -0.04 1.49 1.35 1oy5B1 ILE 370 HG13 -0.00 -0.02 -0.01 -0.04 1.21 1.15 1oy5B1 ILE 370 HG23 -0.17 -0.00 -0.13 -0.04 0.93 0.58 1oy5B1 ILE 370 HD13 -0.02 0.01 -0.05 -0.04 0.88 0.77 1oy5B1 TYR 371 H 0.18 0.55 -0.06 -0.55 8.29 8.41 1oy5B1 TYR 371 HA 0.02 0.03 0.41 -0.75 4.56 4.27 1oy5B1 TYR 371 HB2 0.01 0.08 0.13 -0.04 3.06 3.24 1oy5B1 TYR 371 HB3 0.03 -0.01 -0.09 -0.04 2.98 2.87 1oy5B1 TYR 371 HD2 0.00 0.11 -0.01 -0.04 7.15 7.21 1oy5B1 TYR 371 HE2 -0.06 -0.05 -0.19 -0.04 6.85 6.51 1oy5B1 GLU 372 H 0.12 0.56 -0.19 -0.55 8.60 8.54 1oy5B1 GLU 372 HA 0.12 0.01 0.43 -0.75 4.29 4.09 1oy5B1 GLU 372 HB2 0.14 0.17 0.11 -0.04 2.09 2.47 1oy5B1 GLU 372 HB3 0.22 0.06 0.07 -0.04 1.99 2.30 1oy5B1 GLU 372 HG2 0.17 0.04 0.00 -0.04 2.34 2.51 1oy5B1 GLU 372 HG3 0.21 -0.02 0.04 -0.04 2.34 2.54 1oy5B1 ALA 373 H -0.19 0.45 -0.30 -0.55 8.40 7.81 1oy5B1 ALA 373 HA -1.27 0.03 0.36 -0.75 4.34 2.70 1oy5B1 ALA 373 HB3 -0.45 0.01 0.06 -0.04 1.41 0.99 1oy5B1 TYR 374 H -0.00 0.56 -0.07 -0.55 8.29 8.22 1oy5B1 TYR 374 HA -0.12 0.02 0.45 -0.75 4.56 4.15 1oy5B1 TYR 374 HB2 -0.19 -0.01 0.11 -0.04 3.06 2.93 1oy5B1 TYR 374 HB3 -0.14 0.08 0.21 -0.04 2.98 3.09 1oy5B1 TYR 374 HD2 -0.07 -0.02 -0.02 -0.04 7.15 7.01 1oy5B1 TYR 374 HE2 -0.04 0.04 0.01 -0.04 6.85 6.82 1oy5B1 ASP 375 H 0.09 0.53 -0.16 -0.55 8.40 8.32 1oy5B1 ASP 375 HA -0.15 0.02 0.40 -0.75 4.63 4.15 1oy5B1 ASP 375 HB2 0.08 0.13 0.13 -0.04 2.71 3.01 1oy5B1 ASP 375 HB3 0.04 -0.04 -0.03 -0.04 2.70 2.63 1oy5B1 TYR 376 H 0.05 0.41 -0.26 -0.55 8.29 7.94 1oy5B1 TYR 376 HA -0.03 0.01 0.47 -0.75 4.56 4.26 1oy5B1 TYR 376 HB2 0.19 -0.01 0.09 -0.04 3.06 3.30 1oy5B1 TYR 376 HB3 -0.18 0.11 0.16 -0.04 2.98 3.03 1oy5B1 TYR 376 HD2 0.09 0.03 -0.11 -0.04 7.15 7.12 1oy5B1 TYR 376 HE2 0.16 -0.02 -0.07 -0.04 6.85 6.88 1oy5B1 VAL 377 H -0.10 0.44 -0.23 -0.55 8.24 7.81 1oy5B1 VAL 377 HA -0.15 -0.01 0.37 -0.75 4.13 3.59 1oy5B1 VAL 377 HB -0.26 0.11 0.18 -0.04 2.12 2.12 1oy5B1 VAL 377 HG13 -0.62 0.01 -0.15 -0.04 0.97 0.17 1oy5B1 VAL 377 HG23 -0.06 -0.01 -0.04 -0.04 0.95 0.80 1oy5B1 VAL 378 H -0.36 0.42 -0.09 -0.55 8.24 7.66 1oy5B1 VAL 378 HA -0.25 0.30 0.20 -0.75 4.13 3.62 1oy5B1 VAL 378 HB -0.31 0.03 0.18 -0.04 2.12 1.97 1oy5B1 VAL 378 HG13 -0.14 -0.04 -0.16 -0.04 0.97 0.60 1oy5B1 VAL 378 HG23 -0.67 0.00 0.07 -0.04 0.95 0.31 1oy5B1 GLU 379 H -0.21 0.43 -0.11 -0.55 8.60 8.17 1oy5B1 GLU 379 HA -0.14 -0.02 0.39 -0.75 4.29 3.76 1oy5B1 GLU 379 HB2 -0.20 0.05 0.08 -0.04 2.09 1.97 1oy5B1 GLU 379 HB3 -0.13 -0.09 -0.00 -0.04 1.99 1.72 1oy5B1 GLU 379 HG2 -0.08 -0.09 0.03 -0.04 2.34 2.16 1oy5B1 GLU 379 HG3 -0.09 0.47 0.13 -0.04 2.34 2.80 1oy5B1 ASN 380 H -0.41 0.37 -0.24 -0.55 8.53 7.69 1oy5B1 ASN 380 HA -0.43 0.03 0.68 -0.75 4.76 4.29 1oy5B1 ASN 380 HB2 -0.88 0.19 0.12 -0.04 2.88 2.27 1oy5B1 ASN 380 HB3 -1.24 -0.09 -0.05 -0.04 2.79 1.37 1oy5B1 ASN 380 HD21 -0.45 -0.13 -0.01 -0.04 7.03 6.41 1oy5B1 ASN 380 HD22 -0.95 0.47 0.14 -0.04 7.74 7.36 1oy5B1 TYR 381 H -0.31 0.83 0.08 -0.55 8.29 8.34 1oy5B1 TYR 381 HA -0.14 0.05 0.67 -0.75 4.56 4.38 1oy5B1 TYR 381 HB2 -0.54 0.10 0.01 -0.04 3.06 2.59 1oy5B1 TYR 381 HB3 -0.15 -0.11 0.10 -0.04 2.98 2.79 1oy5B1 TYR 381 HD2 -0.34 0.04 -0.00 -0.04 7.15 6.80 1oy5B1 TYR 381 HE2 -0.18 -0.05 -0.09 -0.04 6.85 6.49 1oy5B1 GLY 382 H 0.05 0.03 0.03 -0.55 8.43 7.99 1oy5B1 GLY 382 HA2 -0.05 0.11 0.47 -0.51 4.01 4.02 1oy5B1 GLY 382 HA3 -0.01 -0.05 0.36 -0.51 4.01 3.80 1oy5B1 LYS 383 H -0.03 0.04 0.15 -0.55 8.42 8.03 1oy5B1 LYS 383 HA -0.13 0.12 0.68 -0.75 4.32 4.24 1oy5B1 LYS 383 HB2 -0.03 -0.01 0.12 -0.04 1.87 1.91 1oy5B1 LYS 383 HB3 0.01 -0.06 0.15 -0.04 1.79 1.84 1oy5B1 LYS 383 HG2 0.06 0.08 -0.25 -0.04 1.46 1.31 1oy5B1 LYS 383 HG3 0.04 -0.00 0.03 -0.04 1.46 1.49 1oy5B1 LYS 383 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 1oy5B1 LYS 383 HD3 0.04 -0.03 -0.03 -0.04 1.68 1.62 1oy5B1 LYS 383 HE2 0.11 0.01 -0.00 -0.04 2.99 3.06 1oy5B1 LYS 383 HE3 0.05 -0.05 -0.01 -0.04 2.99 2.95 1oy5B1 PRO 384 HA 0.10 0.19 0.68 -0.51 4.44 4.89 1oy5B1 PRO 384 HB2 0.13 -0.08 -0.28 -0.04 2.28 2.01 1oy5B1 PRO 384 HB3 0.04 0.04 -0.25 -0.04 2.02 1.82 1oy5B1 PRO 384 HG2 0.09 -0.04 -0.03 -0.04 2.03 2.01 1oy5B1 PRO 384 HG3 -0.14 0.03 -0.06 -0.04 2.03 1.82 1oy5B1 PRO 384 HD2 -0.09 0.03 0.19 -0.04 3.68 3.77 1oy5B1 PRO 384 HD3 -0.22 0.36 0.16 -0.04 3.65 3.90 1oy5B1 PHE 385 H 0.24 0.68 0.35 -0.55 8.34 9.06 1oy5B1 PHE 385 HA 0.04 0.06 0.63 -0.75 4.62 4.60 1oy5B1 PHE 385 HB2 0.02 0.02 0.18 -0.04 3.15 3.32 1oy5B1 PHE 385 HB3 0.02 0.07 0.31 -0.04 3.06 3.42 1oy5B1 PHE 385 HD2 0.02 -0.01 -0.06 -0.04 7.28 7.19 1oy5B1 PHE 385 HE2 0.02 -0.03 -0.11 -0.04 7.38 7.22 1oy5B1 PHE 385 HZ 0.01 -0.02 -0.14 -0.04 7.32 7.13 1oy5B1 VAL 386 H -0.32 0.18 0.23 -0.55 8.24 7.78 1oy5B1 VAL 386 HA -0.03 0.15 0.75 -0.75 4.13 4.24 1oy5B1 VAL 386 HB -0.19 -0.09 0.41 -0.04 2.12 2.21 1oy5B1 VAL 386 HG13 -0.11 -0.03 -0.15 -0.04 0.97 0.64 1oy5B1 VAL 386 HG23 0.02 0.07 0.06 -0.04 0.95 1.05 1oy5B1 LEU 387 H 0.01 1.09 0.56 -0.55 8.37 9.49 1oy5B1 LEU 387 HA -0.06 0.22 1.06 -0.75 4.35 4.81 1oy5B1 LEU 387 HB2 0.15 0.05 0.02 -0.04 1.64 1.81 1oy5B1 LEU 387 HB3 0.07 -0.05 0.17 -0.04 1.64 1.80 1oy5B1 LEU 387 HG 0.03 -0.09 -0.19 -0.04 1.64 1.36 1oy5B1 LEU 387 HD13 0.05 -0.00 -0.07 -0.04 0.93 0.87 1oy5B1 LEU 387 HD23 0.15 0.00 -0.12 -0.04 0.89 0.89 1oy5B1 ILE 388 H -0.05 0.53 0.38 -0.55 8.25 8.56 1oy5B1 ILE 388 HA -0.07 0.21 1.23 -0.75 4.18 4.80 1oy5B1 ILE 388 HB -0.08 0.04 -0.04 -0.04 1.89 1.77 1oy5B1 ILE 388 HG12 -0.12 -0.10 -0.22 -0.04 1.49 1.01 1oy5B1 ILE 388 HG13 -0.10 0.15 0.04 -0.04 1.21 1.25 1oy5B1 ILE 388 HG23 -0.06 0.04 0.09 -0.04 0.93 0.96 1oy5B1 ILE 388 HD13 -0.08 -0.01 -0.11 -0.04 0.88 0.64 1oy5B1 THR 389 H -0.10 0.67 0.29 -0.55 8.28 8.59 1oy5B1 THR 389 HA -0.14 0.17 1.08 -0.75 4.39 4.74 1oy5B1 THR 389 HB -0.14 0.11 0.12 -0.04 4.32 4.37 1oy5B1 THR 389 HG23 -0.07 -0.01 -0.16 -0.04 1.22 0.95 1oy5B1 GLU 390 H -0.34 0.24 0.13 -0.55 8.60 8.09 1oy5B1 GLU 390 HA -0.48 0.05 0.60 -0.75 4.29 3.70 1oy5B1 GLU 390 HB2 -1.16 -0.02 -0.00 -0.04 2.09 0.88 1oy5B1 GLU 390 HB3 -1.73 0.05 0.06 -0.04 1.99 0.34 1oy5B1 GLU 390 HG2 -0.28 -0.07 -0.19 -0.04 2.34 1.76 1oy5B1 GLU 390 HG3 -0.22 0.10 -0.05 -0.04 2.34 2.13 1oy5B1 PRO 391 HA -0.26 -0.00 0.11 -0.51 4.44 3.79 1oy5B1 PRO 391 HB2 0.04 0.06 -0.08 -0.04 2.28 2.26 1oy5B1 PRO 391 HB3 -0.06 0.19 -0.01 -0.04 2.02 2.10 1oy5B1 PRO 391 HG2 -0.16 0.28 -0.17 -0.04 2.03 1.93 1oy5B1 PRO 391 HG3 -0.24 -0.09 -0.29 -0.04 2.03 1.37 1oy5B1 PRO 391 HD2 -1.74 0.15 0.06 -0.04 3.68 2.10 1oy5B1 PRO 391 HD3 -0.58 -0.01 0.07 -0.04 3.65 3.09 1oy5B1 TRP 392 H -1.31 0.03 -0.39 -0.55 7.97 5.76 1oy5B1 TRP 392 HA -0.18 0.26 0.91 -0.75 4.62 4.86 1oy5B1 TRP 392 HB2 -0.08 0.07 0.14 -0.04 3.23 3.32 1oy5B1 TRP 392 HB3 -0.06 0.02 -0.04 -0.04 3.23 3.10 1oy5B1 TRP 392 HD1 -0.05 -0.02 -0.31 -0.04 7.22 6.81 1oy5B1 TRP 392 HE1 -0.03 0.01 -0.08 -0.04 10.20 10.06 1oy5B1 TRP 392 HE3 -0.03 0.04 -0.11 -0.04 7.59 7.45 1oy5B1 TRP 392 HZ2 -0.02 -0.00 -0.02 -0.04 7.44 7.37 1oy5B1 TRP 392 HZ3 -0.00 0.10 -0.22 -0.04 7.13 6.96 1oy5B1 TRP 392 HH2 -0.00 0.09 -0.02 -0.04 7.19 7.22 1oy5B1 GLY 393 H -0.44 0.34 -0.28 -0.55 8.43 7.50 1oy5B1 GLY 393 HA2 -0.00 0.11 0.76 -0.51 4.01 4.37 1oy5B1 GLY 393 HA3 -0.16 0.10 0.22 -0.51 4.01 3.66 1oy5B1 GLU 394 H -0.06 0.20 -0.07 -0.55 8.60 8.12 1oy5B1 GLU 394 HA -0.05 0.04 0.43 -0.75 4.29 3.96 1oy5B1 GLU 394 HB2 0.04 -0.01 0.11 -0.04 2.09 2.19 1oy5B1 GLU 394 HB3 -0.11 0.07 -0.07 -0.04 1.99 1.84 1oy5B1 GLU 394 HG2 -0.22 -0.05 -0.02 -0.04 2.34 2.00 1oy5B1 GLU 394 HG3 -0.76 -0.01 -0.14 -0.04 2.34 1.39 1oy5B1 LYS 395 H 0.00 0.17 -0.17 -0.55 8.42 7.86 1oy5B1 LYS 395 HA 0.04 0.17 0.78 -0.75 4.32 4.55 1oy5B1 LYS 395 HB2 0.04 -0.03 -0.13 -0.04 1.87 1.71 1oy5B1 LYS 395 HB3 0.03 0.06 -0.02 -0.04 1.79 1.82 1oy5B1 LYS 395 HG2 0.03 -0.04 0.04 -0.04 1.46 1.45 1oy5B1 LYS 395 HG3 0.04 -0.00 0.07 -0.04 1.46 1.52 1oy5B1 LYS 395 HD2 0.03 -0.02 0.03 -0.04 1.69 1.70 1oy5B1 LYS 395 HD3 0.03 -0.04 0.02 -0.04 1.68 1.65 1oy5B1 LYS 395 HE2 0.04 -0.08 0.06 -0.04 2.99 2.97 1oy5B1 LYS 395 HE3 0.04 0.25 0.20 -0.04 2.99 3.45 1oy5B1 LEU 396 H 0.02 0.00 -0.06 -0.55 8.37 7.78 1oy5B1 LEU 396 HA 0.02 0.15 0.76 -0.75 4.35 4.53 1oy5B1 LEU 396 HB2 0.02 -0.04 0.10 -0.04 1.64 1.67 1oy5B1 LEU 396 HB3 0.01 0.00 0.01 -0.04 1.64 1.63 1oy5B1 LEU 396 HG 0.01 0.04 -0.18 -0.04 1.64 1.47 1oy5B1 LEU 396 HD13 -0.00 0.01 -0.14 -0.04 0.93 0.75 1oy5B1 LEU 396 HD23 0.00 0.02 -0.09 -0.04 0.89 0.78 1oy5B1 ASN 397 H 0.02 0.16 0.21 -0.55 8.53 8.37 1oy5B1 ASN 397 HA 0.01 0.23 0.55 -0.75 4.76 4.79 1oy5B1 ASN 397 HB2 0.01 -0.09 0.14 -0.04 2.88 2.90 1oy5B1 ASN 397 HB3 0.01 0.23 0.04 -0.04 2.79 3.03 1oy5B1 ASN 397 HD21 0.02 0.06 -0.05 -0.04 7.03 7.02 1oy5B1 ASN 397 HD22 0.02 0.20 -0.52 -0.04 7.74 7.40 1oy5B1 GLN 398 H 0.01 0.27 0.15 -0.55 8.47 8.34 1oy5B1 GLN 398 HA 0.01 0.09 0.30 -0.75 4.36 4.00 1oy5B1 GLN 398 HB2 0.00 -0.00 0.14 -0.04 2.15 2.25 1oy5B1 GLN 398 HB3 0.00 0.07 -0.04 -0.04 2.02 2.01 1oy5B1 GLN 398 HG2 -0.00 0.01 0.05 -0.04 2.40 2.42 1oy5B1 GLN 398 HG3 0.00 0.08 0.03 -0.04 2.39 2.45 1oy5B1 GLN 398 HE21 0.00 0.08 -0.02 -0.04 6.97 7.00 1oy5B1 GLN 398 HE22 0.00 0.04 0.00 -0.04 7.69 7.70 1oy5B1 LYS 399 H 0.01 0.03 -0.43 -0.55 8.42 7.47 1oy5B1 LYS 399 HA 0.01 0.13 0.34 -0.75 4.32 4.03 1oy5B1 LYS 399 HB2 0.01 0.05 0.05 -0.04 1.87 1.94 1oy5B1 LYS 399 HB3 0.01 -0.10 0.06 -0.04 1.79 1.72 1oy5B1 LYS 399 HG2 0.01 0.02 -0.34 -0.04 1.46 1.11 1oy5B1 LYS 399 HG3 0.01 0.04 -0.03 -0.04 1.46 1.44 1oy5B1 LYS 399 HD2 0.01 0.04 -0.06 -0.04 1.69 1.64 1oy5B1 LYS 399 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1oy5B1 LYS 399 HE2 0.02 -0.17 -0.02 -0.04 2.99 2.77 1oy5B1 LYS 399 HE3 0.02 0.02 -0.11 -0.04 2.99 2.89 1oy5B1 LEU 400 H 0.01 0.04 -0.09 -0.55 8.37 7.79 1oy5B1 LEU 400 HA 0.01 0.09 0.45 -0.75 4.35 4.15 1oy5B1 LEU 400 HB2 0.02 -0.12 0.19 -0.04 1.64 1.69 1oy5B1 LEU 400 HB3 0.03 0.05 -0.08 -0.04 1.64 1.61 1oy5B1 LEU 400 HG 0.03 -0.02 0.05 -0.04 1.64 1.66 1oy5B1 LEU 400 HD13 0.04 -0.01 0.03 -0.04 0.93 0.94 1oy5B1 LEU 400 HD23 0.05 0.02 -0.00 -0.04 0.89 0.92 1oy5B1 VAL 401 H 0.01 0.34 -0.22 -0.55 8.24 7.83 1oy5B1 VAL 401 HA 0.03 0.00 0.25 -0.75 4.13 3.66 1oy5B1 VAL 401 HB 0.01 0.06 0.09 -0.04 2.12 2.24 1oy5B1 VAL 401 HG13 0.02 0.02 -0.37 -0.04 0.97 0.61 1oy5B1 VAL 401 HG23 0.01 0.01 -0.10 -0.04 0.95 0.83 1oy5B1 ASN 402 H 0.00 0.60 -0.06 -0.55 8.53 8.53 1oy5B1 ASN 402 HA -0.00 0.08 0.38 -0.75 4.76 4.46 1oy5B1 ASN 402 HB2 -0.00 0.05 0.12 -0.04 2.88 3.01 1oy5B1 ASN 402 HB3 -0.01 -0.00 0.02 -0.04 2.79 2.76 1oy5B1 ASN 402 HD21 0.01 -0.12 -0.01 -0.04 7.03 6.87 1oy5B1 ASN 402 HD22 0.00 0.17 -0.02 -0.04 7.74 7.85 1oy5B1 GLU 403 H -0.02 0.41 -0.19 -0.55 8.60 8.25 1oy5B1 GLU 403 HA -0.05 0.04 0.43 -0.75 4.29 3.95 1oy5B1 GLU 403 HB2 -0.05 0.09 0.16 -0.04 2.09 2.26 1oy5B1 GLU 403 HB3 -0.09 -0.04 -0.01 -0.04 1.99 1.81 1oy5B1 GLU 403 HG2 -0.03 -0.03 0.03 -0.04 2.34 2.27 1oy5B1 GLU 403 HG3 -0.01 0.31 0.11 -0.04 2.34 2.70 1oy5B1 LEU 404 H -0.04 0.58 -0.10 -0.55 8.37 8.27 1oy5B1 LEU 404 HA -0.17 -0.02 0.26 -0.75 4.35 3.66 1oy5B1 LEU 404 HB2 0.03 0.14 0.06 -0.04 1.64 1.83 1oy5B1 LEU 404 HB3 0.04 -0.05 -0.05 -0.04 1.64 1.55 1oy5B1 LEU 404 HG -0.01 0.07 -0.00 -0.04 1.64 1.66 1oy5B1 LEU 404 HD13 0.09 -0.05 -0.17 -0.04 0.93 0.77 1oy5B1 LEU 404 HD23 0.05 -0.02 -0.09 -0.04 0.89 0.80 1oy5B1 SER 405 H -0.02 0.33 -0.44 -0.55 8.46 7.78 1oy5B1 SER 405 HA -0.02 -0.01 0.31 -0.75 4.49 4.02 1oy5B1 SER 405 HB2 -0.00 -0.01 -0.02 -0.04 3.95 3.88 1oy5B1 SER 405 HB3 0.01 -0.06 0.03 -0.04 3.93 3.86 1oy5B1 LYS 406 H -0.07 0.35 -0.44 -0.55 8.42 7.71 1oy5B1 LYS 406 HA -0.05 0.07 0.32 -0.75 4.32 3.91 1oy5B1 LYS 406 HB2 -0.07 0.11 0.16 -0.04 1.87 2.03 1oy5B1 LYS 406 HB3 -0.05 -0.10 0.14 -0.04 1.79 1.74 1oy5B1 LYS 406 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.39 1oy5B1 LYS 406 HG3 -0.03 0.15 0.04 -0.04 1.46 1.58 1oy5B1 LYS 406 HD2 -0.02 -0.06 -0.01 -0.04 1.69 1.56 1oy5B1 LYS 406 HD3 -0.03 -0.04 -0.00 -0.04 1.68 1.57 1oy5B1 LYS 406 HE2 -0.02 -0.08 0.01 -0.04 2.99 2.86 1oy5B1 LYS 406 HE3 -0.03 0.04 0.04 -0.04 2.99 2.99 1oy5B1 LYS 407 H -0.12 0.29 -0.56 -0.55 8.42 7.48 1oy5B1 LYS 407 HA -0.09 0.07 0.68 -0.75 4.32 4.22 1oy5B1 LYS 407 HB2 -0.17 0.15 -0.01 -0.04 1.87 1.81 1oy5B1 LYS 407 HB3 -0.12 -0.26 0.16 -0.04 1.79 1.54 1oy5B1 LYS 407 HG2 -0.23 -0.01 -0.05 -0.04 1.46 1.13 1oy5B1 LYS 407 HG3 -0.27 0.12 -0.01 -0.04 1.46 1.26 1oy5B1 LYS 407 HD2 -0.70 -0.04 -0.03 -0.04 1.69 0.88 1oy5B1 LYS 407 HD3 -0.34 -0.02 0.04 -0.04 1.68 1.32 1oy5B1 LYS 407 HE2 -2.69 -0.07 -0.04 -0.04 2.99 0.15 1oy5B1 LYS 407 HE3 -0.47 0.01 -0.01 -0.04 2.99 2.47 1oy5B1 GLU 408 H -0.05 -0.10 0.20 -0.55 8.60 8.10 1oy5B1 GLU 408 HA -0.06 0.29 0.86 -0.75 4.29 4.62 1oy5B1 GLU 408 HB2 -0.00 -0.12 0.14 -0.04 2.09 2.07 1oy5B1 GLU 408 HB3 0.00 0.08 0.06 -0.04 1.99 2.09 1oy5B1 GLU 408 HG2 -0.02 0.16 -0.03 -0.04 2.34 2.41 1oy5B1 GLU 408 HG3 -0.03 -0.03 -0.23 -0.04 2.34 2.01 1oy5B1 ARG 409 H 0.00 -0.01 0.22 -0.55 8.46 8.13 1oy5B1 ARG 409 HA 0.04 0.34 1.04 -0.75 4.34 5.01 1oy5B1 ARG 409 HB2 0.09 -0.01 0.08 -0.04 1.90 2.02 1oy5B1 ARG 409 HB3 0.20 -0.04 -0.18 -0.04 1.80 1.74 1oy5B1 ARG 409 HG2 0.29 0.02 -0.07 -0.04 1.67 1.87 1oy5B1 ARG 409 HG3 0.10 0.15 -0.35 -0.04 1.67 1.53 1oy5B1 ARG 409 HD2 0.03 0.04 -0.31 -0.04 3.22 2.94 1oy5B1 ARG 409 HD3 0.08 -0.21 -0.01 -0.04 3.22 3.04 1oy5B1 ILE 410 H -0.06 0.81 0.35 -0.55 8.25 8.80 1oy5B1 ILE 410 HA 0.20 0.24 1.11 -0.75 4.18 4.97 1oy5B1 ILE 410 HB -0.35 0.02 0.08 -0.04 1.89 1.60 1oy5B1 ILE 410 HG12 0.08 0.02 -0.11 -0.04 1.49 1.44 1oy5B1 ILE 410 HG13 -0.17 -0.07 -0.46 -0.04 1.21 0.47 1oy5B1 ILE 410 HG23 0.33 -0.02 -0.22 -0.04 0.93 0.98 1oy5B1 ILE 410 HD13 -0.19 0.03 -0.13 -0.04 0.88 0.56 1oy5B1 MET 411 H 0.19 0.51 0.20 -0.55 8.47 8.84 1oy5B1 MET 411 HA 0.28 0.26 1.00 -0.75 4.52 5.31 1oy5B1 MET 411 HB2 0.16 0.04 -0.04 -0.04 2.15 2.27 1oy5B1 MET 411 HB3 0.11 -0.04 0.06 -0.04 2.03 2.11 1oy5B1 MET 411 HG2 0.07 -0.08 -0.26 -0.04 2.63 2.31 1oy5B1 MET 411 HG3 0.13 0.06 -0.02 -0.04 2.56 2.69 1oy5B1 MET 411 HE3 0.01 0.01 -0.18 -0.04 2.10 1.90 1oy5B1 ILE 412 H 0.13 0.66 0.38 -0.55 8.25 8.88 1oy5B1 ILE 412 HA 0.04 0.32 1.06 -0.75 4.18 4.85 1oy5B1 ILE 412 HB 0.03 -0.08 0.15 -0.04 1.89 1.94 1oy5B1 ILE 412 HG12 0.09 -0.00 -0.12 -0.04 1.49 1.41 1oy5B1 ILE 412 HG13 0.20 -0.01 -0.42 -0.04 1.21 0.94 1oy5B1 ILE 412 HG23 -0.03 -0.03 -0.18 -0.04 0.93 0.65 1oy5B1 ILE 412 HD13 -0.03 -0.00 -0.09 -0.04 0.88 0.72 1oy5B1 ILE 413 H -0.03 0.91 0.43 -0.55 8.25 9.02 1oy5B1 ILE 413 HA -0.03 0.09 0.83 -0.75 4.18 4.32 1oy5B1 ILE 413 HB -0.07 -0.04 0.23 -0.04 1.89 1.97 1oy5B1 ILE 413 HG12 -0.05 -0.00 -0.04 -0.04 1.49 1.36 1oy5B1 ILE 413 HG13 -0.04 0.08 -0.09 -0.04 1.21 1.12 1oy5B1 ILE 413 HG23 -0.07 -0.02 -0.15 -0.04 0.93 0.65 1oy5B1 ILE 413 HD13 -0.12 -0.00 -0.09 -0.04 0.88 0.62 1oy5B1 CYS 414 H -0.05 0.61 0.29 -0.55 8.50 8.81 1oy5B1 CYS 414 HA -0.10 0.11 0.85 -0.75 4.58 4.69 1oy5B1 CYS 414 HB2 -0.06 0.02 0.31 -0.04 2.97 3.20 1oy5B1 CYS 414 HB3 -0.07 -0.21 0.03 -0.04 2.97 2.68 1oy5B1 GLY 415 H -0.17 0.78 0.33 -0.55 8.43 8.83 1oy5B1 GLY 415 HA2 -0.14 0.05 0.40 -0.51 4.01 3.81 1oy5B1 GLY 415 HA3 -0.24 -0.02 0.35 -0.51 4.01 3.59 1oy5B1 ARG 416 H -0.14 0.32 0.19 -0.55 8.46 8.28 1oy5B1 ARG 416 HA -0.27 0.14 0.45 -0.75 4.34 3.91 1oy5B1 ARG 416 HB2 -0.48 -0.03 -0.03 -0.04 1.90 1.32 1oy5B1 ARG 416 HB3 -0.95 0.03 0.17 -0.04 1.80 1.01 1oy5B1 ARG 416 HG2 -0.20 0.10 -0.82 -0.04 1.67 0.71 1oy5B1 ARG 416 HG3 -0.28 -0.07 -0.04 -0.04 1.67 1.24 1oy5B1 ARG 416 HD2 -0.15 0.00 0.36 -0.04 3.22 3.39 1oy5B1 ARG 416 HD3 -0.12 -0.16 0.07 -0.04 3.22 2.98 1oy5B1 TYR 417 H -0.30 0.23 0.18 -0.55 8.29 7.85 1oy5B1 TYR 417 HA 0.05 0.07 0.40 -0.75 4.56 4.32 1oy5B1 TYR 417 HB2 0.02 0.14 0.06 -0.04 3.06 3.24 1oy5B1 TYR 417 HB3 0.03 -0.03 0.30 -0.04 2.98 3.25 1oy5B1 TYR 417 HD2 0.02 0.04 -0.10 -0.04 7.15 7.06 1oy5B1 TYR 417 HE2 0.01 0.01 -0.04 -0.04 6.85 6.78 1oy5B1 GLU 418 H 0.24 0.71 0.44 -0.55 8.60 9.43 1oy5B1 GLU 418 HA 0.26 0.13 0.59 -0.75 4.29 4.51 1oy5B1 GLU 418 HB2 0.13 -0.02 -0.08 -0.04 2.09 2.08 1oy5B1 GLU 418 HB3 0.12 -0.00 0.08 -0.04 1.99 2.15 1oy5B1 GLU 418 HG2 0.09 0.13 0.04 -0.04 2.34 2.57 1oy5B1 GLU 418 HG3 0.06 -0.02 -0.26 -0.04 2.34 2.08 1oy5B1 GLY 419 H 0.15 0.36 -0.25 -0.55 8.43 8.14 1oy5B1 GLY 419 HA2 0.00 -0.06 0.25 -0.51 4.01 3.69 1oy5B1 GLY 419 HA3 0.33 0.24 0.91 -0.51 4.01 4.98 1oy5B1 VAL 420 H 0.08 0.27 0.19 -0.55 8.24 8.23 1oy5B1 VAL 420 HA 0.04 0.11 0.96 -0.75 4.13 4.48 1oy5B1 VAL 420 HB -0.00 0.01 0.01 -0.04 2.12 2.09 1oy5B1 VAL 420 HG13 -0.00 0.09 -0.09 -0.04 0.97 0.93 1oy5B1 VAL 420 HG23 -0.07 -0.02 -0.09 -0.04 0.95 0.74 1oy5B1 ASP 421 H 0.05 0.41 0.13 -0.55 8.40 8.45 1oy5B1 ASP 421 HA 0.07 0.06 0.40 -0.75 4.63 4.41 1oy5B1 ASP 421 HB2 0.07 0.26 0.15 -0.04 2.71 3.14 1oy5B1 ASP 421 HB3 0.07 -0.06 -0.00 -0.04 2.70 2.66 1oy5B1 GLU 422 H 0.07 0.14 0.19 -0.55 8.60 8.46 1oy5B1 GLU 422 HA 0.05 0.15 0.24 -0.75 4.29 3.98 1oy5B1 GLU 422 HB2 0.05 -0.03 0.15 -0.04 2.09 2.22 1oy5B1 GLU 422 HB3 0.04 0.04 -0.06 -0.04 1.99 1.97 1oy5B1 GLU 422 HG2 0.06 0.04 0.06 -0.04 2.34 2.45 1oy5B1 GLU 422 HG3 0.04 0.03 0.03 -0.04 2.34 2.40 1oy5B1 ARG 423 H 0.07 0.07 -0.11 -0.55 8.46 7.93 1oy5B1 ARG 423 HA 0.06 0.12 0.47 -0.75 4.34 4.24 1oy5B1 ARG 423 HB2 0.09 -0.03 -0.00 -0.04 1.90 1.92 1oy5B1 ARG 423 HB3 0.07 0.07 0.05 -0.04 1.80 1.95 1oy5B1 ARG 423 HG2 0.02 0.07 0.04 -0.04 1.67 1.76 1oy5B1 ARG 423 HG3 0.04 -0.09 0.05 -0.04 1.67 1.63 1oy5B1 ARG 423 HD2 0.00 0.04 0.00 -0.04 3.22 3.22 1oy5B1 ARG 423 HD3 0.01 0.04 0.01 -0.04 3.22 3.24 1oy5B1 VAL 424 H 0.07 0.31 -0.52 -0.55 8.24 7.55 1oy5B1 VAL 424 HA -0.07 0.10 0.47 -0.75 4.13 3.87 1oy5B1 VAL 424 HB -0.02 0.24 -0.02 -0.04 2.12 2.28 1oy5B1 VAL 424 HG13 -0.17 -0.01 -0.15 -0.04 0.97 0.60 1oy5B1 VAL 424 HG23 0.02 -0.03 -0.04 -0.04 0.95 0.86 1oy5B1 LYS 425 H 0.00 0.52 -0.29 -0.55 8.42 8.11 1oy5B1 LYS 425 HA -0.07 0.03 0.30 -0.75 4.32 3.82 1oy5B1 LYS 425 HB2 0.00 0.15 0.13 -0.04 1.87 2.11 1oy5B1 LYS 425 HB3 -0.02 0.01 0.04 -0.04 1.79 1.79 1oy5B1 LYS 425 HG2 0.01 -0.02 0.06 -0.04 1.46 1.47 1oy5B1 LYS 425 HG3 0.02 -0.03 0.03 -0.04 1.46 1.45 1oy5B1 LYS 425 HD2 -0.02 0.04 -0.02 -0.04 1.69 1.64 1oy5B1 LYS 425 HD3 -0.03 -0.04 -0.13 -0.04 1.68 1.44 1oy5B1 LYS 425 HE2 0.04 0.02 -0.04 -0.04 2.99 2.97 1oy5B1 LYS 425 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.86 1oy5B1 LYS 426 H 0.00 0.23 -0.42 -0.55 8.42 7.68 1oy5B1 LYS 426 HA -0.03 0.06 0.36 -0.75 4.32 3.97 1oy5B1 LYS 426 HB2 0.08 0.05 -0.00 -0.04 1.87 1.96 1oy5B1 LYS 426 HB3 0.02 -0.01 0.06 -0.04 1.79 1.83 1oy5B1 LYS 426 HG2 0.05 0.03 0.07 -0.04 1.46 1.57 1oy5B1 LYS 426 HG3 0.05 -0.03 0.05 -0.04 1.46 1.49 1oy5B1 LYS 426 HD2 0.01 -0.03 0.01 -0.04 1.69 1.63 1oy5B1 LYS 426 HD3 0.00 0.05 0.03 -0.04 1.68 1.72 1oy5B1 LYS 426 HE2 0.00 0.01 -0.07 -0.04 2.99 2.89 1oy5B1 LYS 426 HE3 -0.00 -0.03 -0.30 -0.04 2.99 2.62 1oy5B1 ILE 427 H -0.20 0.33 -0.42 -0.55 8.25 7.41 1oy5B1 ILE 427 HA -0.23 0.22 0.89 -0.75 4.18 4.31 1oy5B1 ILE 427 HB -1.01 -0.01 0.15 -0.04 1.89 0.98 1oy5B1 ILE 427 HG12 -0.52 0.17 0.03 -0.04 1.49 1.12 1oy5B1 ILE 427 HG13 -0.49 -0.01 -0.23 -0.04 1.21 0.43 1oy5B1 ILE 427 HG23 -0.34 -0.02 -0.14 -0.04 0.93 0.40 1oy5B1 ILE 427 HD13 -1.05 -0.04 -0.04 -0.04 0.88 -0.29 1oy5B1 VAL 428 H -0.15 0.45 -0.26 -0.55 8.24 7.72 1oy5B1 VAL 428 HA -0.19 0.07 0.85 -0.75 4.13 4.11 1oy5B1 VAL 428 HB -0.10 0.13 0.14 -0.04 2.12 2.25 1oy5B1 VAL 428 HG13 -0.10 -0.01 -0.36 -0.04 0.97 0.45 1oy5B1 VAL 428 HG23 -0.12 0.01 -0.17 -0.04 0.95 0.62 1oy5B1 ASP 429 H -0.31 0.40 0.35 -0.55 8.40 8.29 1oy5B1 ASP 429 HA -0.18 0.19 0.87 -0.75 4.63 4.76 1oy5B1 ASP 429 HB2 -1.14 0.06 0.13 -0.04 2.71 1.71 1oy5B1 ASP 429 HB3 -0.54 -0.03 0.06 -0.04 2.70 2.15 1oy5B1 MET 430 H -0.22 0.47 0.28 -0.55 8.47 8.46 1oy5B1 MET 430 HA -0.03 0.14 0.76 -0.75 4.52 4.64 1oy5B1 MET 430 HB2 0.09 0.10 -0.29 -0.04 2.15 2.02 1oy5B1 MET 430 HB3 0.04 -0.03 -0.04 -0.04 2.03 1.96 1oy5B1 MET 430 HG2 0.05 -0.05 -0.24 -0.04 2.63 2.35 1oy5B1 MET 430 HG3 0.08 0.04 0.03 -0.04 2.56 2.67 1oy5B1 MET 430 HE3 0.20 0.02 -0.05 -0.04 2.10 2.22 1oy5B1 GLU 431 H 0.01 0.26 0.11 -0.55 8.60 8.43 1oy5B1 GLU 431 HA -0.03 0.15 1.04 -0.75 4.29 4.70 1oy5B1 GLU 431 HB2 -0.01 0.02 -0.11 -0.04 2.09 1.95 1oy5B1 GLU 431 HB3 0.02 -0.01 0.07 -0.04 1.99 2.03 1oy5B1 GLU 431 HG2 0.02 0.06 -0.18 -0.04 2.34 2.19 1oy5B1 GLU 431 HG3 -0.03 0.01 0.05 -0.04 2.34 2.33 1oy5B1 ILE 432 H -0.03 0.41 0.20 -0.55 8.25 8.28 1oy5B1 ILE 432 HA 0.01 0.02 0.50 -0.75 4.18 3.95 1oy5B1 ILE 432 HB -0.07 -0.03 0.19 -0.04 1.89 1.94 1oy5B1 ILE 432 HG12 -0.02 0.07 -0.00 -0.04 1.49 1.49 1oy5B1 ILE 432 HG13 -0.03 -0.02 -0.06 -0.04 1.21 1.05 1oy5B1 ILE 432 HG23 -0.02 0.06 -0.31 -0.04 0.93 0.62 1oy5B1 ILE 432 HD13 0.02 -0.00 -0.12 -0.04 0.88 0.74 1oy5B1 SER 433 H 0.03 0.13 0.21 -0.55 8.46 8.28 1oy5B1 SER 433 HA 0.07 0.00 0.26 -0.75 4.49 4.07 1oy5B1 SER 433 HB2 0.05 0.06 0.09 -0.04 3.95 4.11 1oy5B1 SER 433 HB3 0.04 0.01 0.17 -0.04 3.93 4.10 1oy5B1 LEU 434 H 0.11 0.06 0.16 -0.55 8.37 8.15 1oy5B1 LEU 434 HA 0.20 0.15 0.52 -0.75 4.35 4.46 1oy5B1 LEU 434 HB2 0.06 -0.06 0.05 -0.04 1.64 1.65 1oy5B1 LEU 434 HB3 0.10 0.24 0.10 -0.04 1.64 2.04 1oy5B1 LEU 434 HG 0.21 -0.01 0.04 -0.04 1.64 1.83 1oy5B1 LEU 434 HD13 0.09 -0.04 0.09 -0.04 0.93 1.03 1oy5B1 LEU 434 HD23 -0.05 0.00 0.01 -0.04 0.89 0.81 1oy5B1 GLY 435 H 0.02 0.47 0.43 -0.55 8.43 8.80 1oy5B1 GLY 435 HA2 0.05 0.19 0.69 -0.51 4.01 4.44 1oy5B1 GLY 435 HA3 0.02 0.05 0.24 -0.51 4.01 3.81 1oy5B1 ASP 436 H 0.16 0.15 0.10 -0.55 8.40 8.26 1oy5B1 ASP 436 HA 0.07 0.24 0.59 -0.75 4.63 4.77 1oy5B1 ASP 436 HB2 0.11 0.01 0.14 -0.04 2.71 2.92 1oy5B1 ASP 436 HB3 0.07 0.03 0.11 -0.04 2.70 2.86 1oy5B1 PHE 437 H -0.05 0.19 -0.31 -0.55 8.34 7.62 1oy5B1 PHE 437 HA 0.04 0.17 0.72 -0.75 4.62 4.79 1oy5B1 PHE 437 HB2 0.02 -0.02 0.11 -0.04 3.15 3.21 1oy5B1 PHE 437 HB3 0.02 0.04 -0.17 -0.04 3.06 2.91 1oy5B1 PHE 437 HD2 0.01 -0.03 -0.17 -0.04 7.28 7.06 1oy5B1 PHE 437 HE2 -0.01 0.01 -0.11 -0.04 7.38 7.24 1oy5B1 PHE 437 HZ -0.02 -0.02 -0.10 -0.04 7.32 7.14 1oy5B1 ILE 438 H 0.20 0.17 0.14 -0.55 8.25 8.21 1oy5B1 ILE 438 HA -0.11 0.26 1.18 -0.75 4.18 4.76 1oy5B1 ILE 438 HB 0.08 -0.05 0.09 -0.04 1.89 1.97 1oy5B1 ILE 438 HG12 0.13 0.02 -0.12 -0.04 1.49 1.48 1oy5B1 ILE 438 HG13 0.07 -0.08 -0.46 -0.04 1.21 0.69 1oy5B1 ILE 438 HG23 0.10 -0.01 -0.23 -0.04 0.93 0.75 1oy5B1 ILE 438 HD13 0.06 -0.00 -0.06 -0.04 0.88 0.84 1oy5B1 LEU 439 H -0.11 0.83 0.38 -0.55 8.37 8.92 1oy5B1 LEU 439 HA 0.05 0.14 0.90 -0.75 4.35 4.68 1oy5B1 LEU 439 HB2 -0.12 0.16 0.12 -0.04 1.64 1.75 1oy5B1 LEU 439 HB3 -0.03 -0.18 0.18 -0.04 1.64 1.57 1oy5B1 LEU 439 HG -0.09 0.01 -0.25 -0.04 1.64 1.27 1oy5B1 LEU 439 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.82 1oy5B1 LEU 439 HD23 0.18 0.01 0.00 -0.04 0.89 1.04 1oy5B1 SER 440 H 0.00 0.13 0.18 -0.55 8.46 8.23 1oy5B1 SER 440 HA 0.00 0.20 0.73 -0.75 4.49 4.67 1oy5B1 SER 440 HB2 0.01 -0.01 0.19 -0.04 3.95 4.11 1oy5B1 SER 440 HB3 0.02 0.05 0.12 -0.04 3.93 4.08 1oy5B1 GLY 441 H -0.07 0.20 -0.15 -0.55 8.43 7.86 1oy5B1 GLY 441 HA2 -0.15 0.19 0.36 -0.51 4.01 3.91 1oy5B1 GLY 441 HA3 -0.06 -0.00 0.40 -0.51 4.01 3.83 1oy5B1 GLY 442 H -0.13 0.57 0.11 -0.55 8.43 8.44 1oy5B1 GLY 442 HA2 -0.14 0.17 0.37 -0.51 4.01 3.90 1oy5B1 GLY 442 HA3 -0.14 0.21 0.42 -0.51 4.01 3.98 1oy5B1 GLU 443 H -0.04 0.13 -0.34 -0.55 8.60 7.79 1oy5B1 GLU 443 HA -0.05 0.12 0.33 -0.75 4.29 3.93 1oy5B1 GLU 443 HB2 -0.00 -0.01 0.04 -0.04 2.09 2.08 1oy5B1 GLU 443 HB3 -0.02 0.08 -0.12 -0.04 1.99 1.88 1oy5B1 GLU 443 HG2 0.11 0.05 -0.00 -0.04 2.34 2.45 1oy5B1 GLU 443 HG3 0.02 0.04 -0.02 -0.04 2.34 2.34 1oy5B1 ILE 444 H -0.06 0.16 -0.11 -0.55 8.25 7.69 1oy5B1 ILE 444 HA -0.11 0.10 0.39 -0.75 4.18 3.80 1oy5B1 ILE 444 HB -0.03 0.02 0.05 -0.04 1.89 1.88 1oy5B1 ILE 444 HG12 -0.04 0.07 0.01 -0.04 1.49 1.48 1oy5B1 ILE 444 HG13 -0.05 -0.09 -0.00 -0.04 1.21 1.03 1oy5B1 ILE 444 HG23 -0.01 0.03 -0.17 -0.04 0.93 0.73 1oy5B1 ILE 444 HD13 -0.00 0.02 0.00 -0.04 0.88 0.85 1oy5B1 VAL 445 H -0.08 0.11 -0.40 -0.55 8.24 7.32 1oy5B1 VAL 445 HA -0.07 0.07 0.47 -0.75 4.13 3.85 1oy5B1 VAL 445 HB -0.10 0.04 0.10 -0.04 2.12 2.11 1oy5B1 VAL 445 HG13 -0.06 0.03 -0.04 -0.04 0.97 0.85 1oy5B1 VAL 445 HG23 -0.07 0.07 0.01 -0.04 0.95 0.91 1oy5B1 ALA 446 H -0.10 0.61 -0.03 -0.55 8.40 8.34 1oy5B1 ALA 446 HA -0.11 0.01 0.41 -0.75 4.34 3.90 1oy5B1 ALA 446 HB3 -0.10 0.05 0.07 -0.04 1.41 1.39 1oy5B1 LEU 447 H -0.19 0.62 -0.18 -0.55 8.37 8.08 1oy5B1 LEU 447 HA -0.34 0.04 0.38 -0.75 4.35 3.68 1oy5B1 LEU 447 HB2 -0.36 0.08 0.08 -0.04 1.64 1.40 1oy5B1 LEU 447 HB3 -0.93 -0.01 -0.05 -0.04 1.64 0.61 1oy5B1 LEU 447 HG -0.20 0.13 -0.03 -0.04 1.64 1.50 1oy5B1 LEU 447 HD13 -0.28 -0.02 -0.09 -0.04 0.93 0.50 1oy5B1 LEU 447 HD23 -0.23 -0.01 -0.06 -0.04 0.89 0.55 1oy5B1 ALA 448 H -0.17 0.54 -0.13 -0.55 8.40 8.09 1oy5B1 ALA 448 HA -0.12 0.00 0.46 -0.75 4.34 3.93 1oy5B1 ALA 448 HB3 -0.06 0.02 0.10 -0.04 1.41 1.43 1oy5B1 VAL 449 H -0.13 0.54 -0.34 -0.55 8.24 7.76 1oy5B1 VAL 449 HA -0.04 -0.01 0.34 -0.75 4.13 3.66 1oy5B1 VAL 449 HB -0.12 0.14 0.13 -0.04 2.12 2.24 1oy5B1 VAL 449 HG13 0.05 -0.00 -0.18 -0.04 0.97 0.79 1oy5B1 VAL 449 HG23 -0.02 0.00 -0.07 -0.04 0.95 0.82 1oy5B1 ILE 450 H -0.33 0.60 -0.00 -0.55 8.25 7.98 1oy5B1 ILE 450 HA -0.71 0.05 0.27 -0.75 4.18 3.04 1oy5B1 ILE 450 HB -0.32 0.04 0.07 -0.04 1.89 1.64 1oy5B1 ILE 450 HG12 -1.76 0.02 -0.06 -0.04 1.49 -0.35 1oy5B1 ILE 450 HG13 -0.72 0.08 0.02 -0.04 1.21 0.54 1oy5B1 ILE 450 HG23 -0.22 -0.01 -0.13 -0.04 0.93 0.52 1oy5B1 ILE 450 HD13 -0.29 -0.03 -0.16 -0.04 0.88 0.35 1oy5B1 ASP 451 H -0.13 0.39 -0.61 -0.55 8.40 7.50 1oy5B1 ASP 451 HA 0.05 0.00 0.41 -0.75 4.63 4.34 1oy5B1 ASP 451 HB2 0.00 0.07 0.05 -0.04 2.71 2.79 1oy5B1 ASP 451 HB3 -0.03 0.05 0.16 -0.04 2.70 2.84 1oy5B1 ALA 452 H -0.03 0.69 0.07 -0.55 8.40 8.59 1oy5B1 ALA 452 HA 0.01 -0.02 0.31 -0.75 4.34 3.88 1oy5B1 ALA 452 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.44 1oy5B1 VAL 453 H 0.03 0.61 -0.24 -0.55 8.24 8.10 1oy5B1 VAL 453 HA 0.06 0.02 0.29 -0.75 4.13 3.74 1oy5B1 VAL 453 HB 0.28 0.03 -0.04 -0.04 2.12 2.35 1oy5B1 VAL 453 HG13 0.11 0.03 -0.25 -0.04 0.97 0.81 1oy5B1 VAL 453 HG23 0.12 0.01 -0.06 -0.04 0.95 0.98 1oy5B1 SER 454 H 0.08 0.42 -0.22 -0.55 8.46 8.20 1oy5B1 SER 454 HA 0.08 0.05 0.27 -0.75 4.49 4.13 1oy5B1 SER 454 HB2 0.05 0.07 0.16 -0.04 3.95 4.19 1oy5B1 SER 454 HB3 0.05 -0.09 -0.12 -0.04 3.93 3.73 1oy5B1 ARG 455 H 0.03 0.53 -0.28 -0.55 8.46 8.19 1oy5B1 ARG 455 HA 0.02 -0.00 0.30 -0.75 4.34 3.90 1oy5B1 ARG 455 HB2 0.01 -0.06 0.06 -0.04 1.90 1.87 1oy5B1 ARG 455 HB3 0.02 -0.11 0.04 -0.04 1.80 1.70 1oy5B1 ARG 455 HG2 0.02 0.17 0.04 -0.04 1.67 1.86 1oy5B1 ARG 455 HG3 0.01 0.08 -0.05 -0.04 1.67 1.67 1oy5B1 ARG 455 HD2 0.01 -0.08 -0.05 -0.04 3.22 3.05 1oy5B1 ARG 455 HD3 0.00 -0.05 -0.04 -0.04 3.22 3.09 1oy5B1 VAL 456 H 0.02 0.39 -0.26 -0.55 8.24 7.84 1oy5B1 VAL 456 HA 0.01 0.08 0.61 -0.75 4.13 4.08 1oy5B1 VAL 456 HB 0.01 -0.06 0.12 -0.04 2.12 2.15 1oy5B1 VAL 456 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.91 1oy5B1 VAL 456 HG23 0.02 0.03 -0.09 -0.04 0.95 0.86 1oy5B1 LEU 457 H 0.02 0.37 -0.30 -0.55 8.37 7.91 1oy5B1 LEU 457 HA 0.01 0.09 0.52 -0.75 4.35 4.21 1oy5B1 LEU 457 HB2 0.02 0.07 0.10 -0.04 1.64 1.78 1oy5B1 LEU 457 HB3 0.01 0.06 -0.04 -0.04 1.64 1.63 1oy5B1 LEU 457 HG 0.03 0.09 -0.07 -0.04 1.64 1.65 1oy5B1 LEU 457 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.83 1oy5B1 LEU 457 HD23 -0.01 0.01 0.04 -0.04 0.89 0.88 1oy5B1 PRO 458 HA 0.01 -0.01 0.50 -0.51 4.44 4.42 1oy5B1 PRO 458 HB2 0.00 -0.00 0.04 -0.04 2.28 2.28 1oy5B1 PRO 458 HB3 0.00 -0.01 0.14 -0.04 2.02 2.11 1oy5B1 PRO 458 HG2 -0.00 0.05 0.16 -0.04 2.03 2.19 1oy5B1 PRO 458 HG3 -0.00 0.01 0.11 -0.04 2.03 2.11 1oy5B1 PRO 458 HD2 -0.00 0.13 0.24 -0.04 3.68 4.01 1oy5B1 PRO 458 HD3 -0.00 0.17 0.24 -0.04 3.65 4.01 1oy5B1 GLY 459 H 0.01 0.12 0.17 -0.55 8.43 8.18 1oy5B1 GLY 459 HA2 0.00 -0.06 0.28 -0.51 4.01 3.72 1oy5B1 GLY 459 HA3 0.00 0.21 0.73 -0.51 4.01 4.44 1oy5B1 VAL 460 H 0.01 0.45 -0.10 -0.55 8.24 8.05 1oy5B1 VAL 460 HA 0.00 0.21 0.97 -0.75 4.13 4.56 1oy5B1 VAL 460 HB 0.01 0.19 0.13 -0.04 2.12 2.41 1oy5B1 VAL 460 HG13 0.01 -0.06 -0.24 -0.04 0.97 0.64 1oy5B1 VAL 460 HG23 0.01 0.01 -0.16 -0.04 0.95 0.77 1oy5B1 LEU 461 H 0.01 0.36 0.14 -0.55 8.37 8.33 1oy5B1 LEU 461 HA 0.00 0.03 0.65 -0.75 4.35 4.28 1oy5B1 LEU 461 HB2 0.01 0.16 0.24 -0.04 1.64 2.00 1oy5B1 LEU 461 HB3 0.01 -0.04 -0.04 -0.04 1.64 1.52 1oy5B1 LEU 461 HG 0.01 0.09 0.11 -0.04 1.64 1.80 1oy5B1 LEU 461 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 1oy5B1 LEU 461 HD23 0.00 -0.02 0.00 -0.04 0.89 0.83 1oy5B1 SER 462 H 0.00 0.18 0.04 -0.55 8.46 8.14 1oy5B1 SER 462 HA 0.01 0.10 0.54 -0.75 4.49 4.39 1oy5B1 SER 462 HB2 0.00 -0.00 0.11 -0.04 3.95 4.02 1oy5B1 SER 462 HB3 0.01 -0.03 0.11 -0.04 3.93 3.97 1oy5B1 GLU 463 H 0.01 0.84 0.03 -0.55 8.60 8.93 1oy5B1 GLU 463 HA 0.02 0.16 0.27 -0.75 4.29 3.97 1oy5B1 GLU 463 HB2 0.02 -0.06 -0.20 -0.04 2.09 1.81 1oy5B1 GLU 463 HB3 0.02 0.04 -0.04 -0.04 1.99 1.96 1oy5B1 GLU 463 HG2 0.02 0.06 0.08 -0.04 2.34 2.46 1oy5B1 GLU 463 HG3 0.02 -0.05 0.02 -0.04 2.34 2.30 1oy5B1 PRO 464 HA 0.01 0.13 0.43 -0.51 4.44 4.50 1oy5B1 PRO 464 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 1oy5B1 PRO 464 HB3 -0.00 0.02 0.02 -0.04 2.02 2.02 1oy5B1 PRO 464 HG2 0.00 -0.01 -0.06 -0.04 2.03 1.92 1oy5B1 PRO 464 HG3 0.00 0.05 -0.05 -0.04 2.03 1.99 1oy5B1 PRO 464 HD2 0.01 -0.12 -0.74 -0.04 3.68 2.78 1oy5B1 PRO 464 HD3 0.01 0.42 -0.60 -0.04 3.65 3.44 1oy5B1 TYR 479 HA -0.13 -0.01 0.08 -0.75 4.56 3.75 1oy5B1 TYR 479 HB2 -0.19 -0.03 -0.12 -0.04 3.06 2.68 1oy5B1 TYR 479 HB3 -0.25 0.01 0.01 -0.04 2.98 2.71 1oy5B1 TYR 479 HD2 -0.44 0.17 -0.12 -0.04 7.15 6.72 1oy5B1 TYR 479 HE2 -1.16 -0.03 -0.05 -0.04 6.85 5.57 1oy5B1 PRO 480 HA -0.15 0.03 0.50 -0.51 4.44 4.31 1oy5B1 PRO 480 HB2 0.10 -0.02 -0.10 -0.04 2.28 2.21 1oy5B1 PRO 480 HB3 -0.11 0.02 0.05 -0.04 2.02 1.93 1oy5B1 PRO 480 HG2 0.08 -0.02 0.04 -0.04 2.03 2.08 1oy5B1 PRO 480 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1oy5B1 PRO 480 HD2 0.12 0.05 0.06 -0.04 3.68 3.86 1oy5B1 PRO 480 HD3 0.03 0.18 0.08 -0.04 3.65 3.90 1oy5B1 VAL 481 H -0.24 0.12 0.20 -0.55 8.24 7.78 1oy5B1 VAL 481 HA 0.05 0.17 0.81 -0.75 4.13 4.40 1oy5B1 VAL 481 HB -0.07 -0.02 0.07 -0.04 2.12 2.06 1oy5B1 VAL 481 HG13 -0.29 0.04 -0.08 -0.04 0.97 0.60 1oy5B1 VAL 481 HG23 -0.16 -0.02 -0.09 -0.04 0.95 0.64 1oy5B1 TYR 482 H 0.15 0.27 0.18 -0.55 8.29 8.34 1oy5B1 TYR 482 HA -0.01 0.13 0.78 -0.75 4.56 4.71 1oy5B1 TYR 482 HB2 0.03 -0.02 -0.04 -0.04 3.06 2.98 1oy5B1 TYR 482 HB3 0.02 0.08 -0.06 -0.04 2.98 2.98 1oy5B1 TYR 482 HD2 0.03 0.02 -0.16 -0.04 7.15 6.99 1oy5B1 TYR 482 HE2 0.02 0.01 -0.13 -0.04 6.85 6.71 1oy5B1 THR 483 H 0.10 0.23 0.12 -0.55 8.28 8.18 1oy5B1 THR 483 HA 0.06 0.23 0.89 -0.75 4.39 4.82 1oy5B1 THR 483 HB 0.01 0.04 -0.23 -0.04 4.32 4.10 1oy5B1 THR 483 HG23 -0.02 0.01 -0.15 -0.04 1.22 1.02 1oy5B1 ARG 484 H 0.02 0.09 0.09 -0.55 8.46 8.11 1oy5B1 ARG 484 HA 0.03 0.02 0.09 -0.75 4.34 3.72 1oy5B1 ARG 484 HB2 0.01 -0.02 0.13 -0.04 1.90 1.98 1oy5B1 ARG 484 HB3 0.00 0.04 0.03 -0.04 1.80 1.83 1oy5B1 ARG 484 HG2 0.01 -0.01 -0.03 -0.04 1.67 1.60 1oy5B1 ARG 484 HG3 0.02 -0.04 -0.05 -0.04 1.67 1.56 1oy5B1 ARG 484 HD2 0.01 0.01 0.02 -0.04 3.22 3.23 1oy5B1 ARG 484 HD3 0.02 -0.01 0.01 -0.04 3.22 3.19 1oy5B1 PRO 485 HA 0.03 -0.04 0.45 -0.51 4.44 4.37 1oy5B1 PRO 485 HB2 0.00 0.06 0.08 -0.04 2.28 2.38 1oy5B1 PRO 485 HB3 0.01 0.00 0.05 -0.04 2.02 2.04 1oy5B1 PRO 485 HG2 -0.11 0.03 0.01 -0.04 2.03 1.92 1oy5B1 PRO 485 HG3 -0.05 0.01 0.05 -0.04 2.03 2.00 1oy5B1 PRO 485 HD2 -0.01 0.16 -0.44 -0.04 3.68 3.35 1oy5B1 PRO 485 HD3 -0.01 0.00 0.02 -0.04 3.65 3.62 1oy5B1 ARG 486 H 0.04 0.06 0.35 -0.55 8.46 8.35 1oy5B1 ARG 486 HA 0.03 0.08 0.41 -0.75 4.34 4.11 1oy5B1 ARG 486 HB2 0.02 0.06 0.17 -0.04 1.90 2.12 1oy5B1 ARG 486 HB3 0.03 -0.09 0.13 -0.04 1.80 1.84 1oy5B1 ARG 486 HG2 0.01 -0.02 -0.12 -0.04 1.67 1.50 1oy5B1 ARG 486 HG3 0.01 0.02 0.02 -0.04 1.67 1.68 1oy5B1 ARG 486 HD2 0.01 -0.00 -0.00 -0.04 3.22 3.19 1oy5B1 ARG 486 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.14 1oy5B1 GLU 487 H 0.06 0.17 -0.05 -0.55 8.60 8.23 1oy5B1 GLU 487 HA 0.07 0.41 0.66 -0.75 4.29 4.67 1oy5B1 GLU 487 HB2 0.03 0.06 -0.13 -0.04 2.09 2.00 1oy5B1 GLU 487 HB3 0.04 -0.06 0.01 -0.04 1.99 1.93 1oy5B1 GLU 487 HG2 0.02 -0.14 -0.34 -0.04 2.34 1.84 1oy5B1 GLU 487 HG3 0.02 0.03 -0.43 -0.04 2.34 1.93 1oy5B1 TYR 488 H 0.14 0.74 0.14 -0.55 8.29 8.76 1oy5B1 TYR 488 HA 0.01 0.07 0.71 -0.75 4.56 4.60 1oy5B1 TYR 488 HB2 0.02 0.05 -0.09 -0.04 3.06 2.99 1oy5B1 TYR 488 HB3 0.03 0.09 0.04 -0.04 2.98 3.09 1oy5B1 TYR 488 HD2 0.01 0.02 -0.02 -0.04 7.15 7.12 1oy5B1 TYR 488 HE2 0.00 0.00 -0.02 -0.04 6.85 6.80 1oy5B1 ARG 489 H -0.42 0.18 0.11 -0.55 8.46 7.78 1oy5B1 ARG 489 HA -0.27 0.04 0.33 -0.75 4.34 3.69 1oy5B1 ARG 489 HB2 -0.22 0.22 0.06 -0.04 1.90 1.92 1oy5B1 ARG 489 HB3 -0.19 0.02 0.23 -0.04 1.80 1.82 1oy5B1 ARG 489 HG2 -1.82 -0.08 -0.11 -0.04 1.67 -0.38 1oy5B1 ARG 489 HG3 -0.41 0.05 -0.05 -0.04 1.67 1.21 1oy5B1 ARG 489 HD2 -0.19 0.02 0.04 -0.04 3.22 3.05 1oy5B1 ARG 489 HD3 -0.35 -0.02 0.06 -0.04 3.22 2.87 1oy5B1 GLY 490 H -0.06 0.04 -0.34 -0.55 8.43 7.52 1oy5B1 GLY 490 HA2 -0.02 -0.02 0.21 -0.51 4.01 3.67 1oy5B1 GLY 490 HA3 -0.03 0.11 0.36 -0.51 4.01 3.94 1oy5B1 MET 491 H 0.01 0.50 -0.72 -0.55 8.47 7.71 1oy5B1 MET 491 HA 0.04 0.11 0.83 -0.75 4.52 4.75 1oy5B1 MET 491 HB2 0.11 0.16 0.16 -0.04 2.15 2.54 1oy5B1 MET 491 HB3 0.10 0.01 -0.02 -0.04 2.03 2.07 1oy5B1 MET 491 HG2 0.04 -0.01 -0.01 -0.04 2.63 2.60 1oy5B1 MET 491 HG3 0.02 0.09 -0.11 -0.04 2.56 2.53 1oy5B1 MET 491 HE3 0.09 0.01 0.02 -0.04 2.10 2.18 1oy5B1 LYS 492 H 0.03 0.18 0.12 -0.55 8.42 8.19 1oy5B1 LYS 492 HA 0.03 0.27 1.05 -0.75 4.32 4.92 1oy5B1 LYS 492 HB2 -0.00 -0.05 0.06 -0.04 1.87 1.83 1oy5B1 LYS 492 HB3 -0.01 0.11 0.01 -0.04 1.79 1.86 1oy5B1 LYS 492 HG2 0.02 -0.05 -0.23 -0.04 1.46 1.15 1oy5B1 LYS 492 HG3 0.01 0.06 -0.23 -0.04 1.46 1.25 1oy5B1 LYS 492 HD2 0.00 0.02 -0.06 -0.04 1.69 1.61 1oy5B1 LYS 492 HD3 0.01 -0.05 -0.08 -0.04 1.68 1.52 1oy5B1 LYS 492 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 1oy5B1 LYS 492 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1oy5B1 VAL 493 H -0.01 0.70 0.28 -0.55 8.24 8.66 1oy5B1 VAL 493 HA -0.43 0.05 0.45 -0.75 4.13 3.45 1oy5B1 VAL 493 HB -0.08 -0.07 0.01 -0.04 2.12 1.95 1oy5B1 VAL 493 HG13 -0.29 0.00 -0.22 -0.04 0.97 0.42 1oy5B1 VAL 493 HG23 0.04 0.05 0.01 -0.04 0.95 1.01 1oy5B1 PRO 494 HA -0.10 0.01 0.44 -0.51 4.44 4.28 1oy5B1 PRO 494 HB2 -0.14 -0.11 0.14 -0.04 2.28 2.12 1oy5B1 PRO 494 HB3 -0.08 0.01 0.10 -0.04 2.02 2.02 1oy5B1 PRO 494 HG2 -0.27 0.06 0.06 -0.04 2.03 1.84 1oy5B1 PRO 494 HG3 -0.16 0.08 0.09 -0.04 2.03 2.00 1oy5B1 PRO 494 HD2 -1.28 0.08 0.13 -0.04 3.68 2.57 1oy5B1 PRO 494 HD3 -0.90 0.22 0.21 -0.04 3.65 3.14 1oy5B1 GLU 495 H -0.05 0.14 0.19 -0.55 8.60 8.34 1oy5B1 GLU 495 HA -0.03 0.10 0.27 -0.75 4.29 3.88 1oy5B1 GLU 495 HB2 0.00 0.03 -0.04 -0.04 2.09 2.05 1oy5B1 GLU 495 HB3 -0.01 0.03 0.12 -0.04 1.99 2.09 1oy5B1 GLU 495 HG2 -0.01 0.01 0.05 -0.04 2.34 2.36 1oy5B1 GLU 495 HG3 -0.02 0.04 0.16 -0.04 2.34 2.48 1oy5B1 GLU 496 H -0.02 -0.01 -0.42 -0.55 8.60 7.60 1oy5B1 GLU 496 HA 0.02 0.06 0.34 -0.75 4.29 3.96 1oy5B1 GLU 496 HB2 0.00 -0.03 0.06 -0.04 2.09 2.08 1oy5B1 GLU 496 HB3 0.02 -0.04 -0.07 -0.04 1.99 1.85 1oy5B1 GLU 496 HG2 0.02 0.01 -0.00 -0.04 2.34 2.33 1oy5B1 GLU 496 HG3 0.00 -0.07 0.01 -0.04 2.34 2.25 1oy5B1 LEU 497 H -0.03 0.17 -0.08 -0.55 8.37 7.88 1oy5B1 LEU 497 HA 0.03 -0.06 0.18 -0.75 4.35 3.74 1oy5B1 LEU 497 HB2 -0.07 0.13 -0.05 -0.04 1.64 1.61 1oy5B1 LEU 497 HB3 0.04 -0.03 0.02 -0.04 1.64 1.62 1oy5B1 LEU 497 HG -0.01 -0.08 0.06 -0.04 1.64 1.58 1oy5B1 LEU 497 HD13 0.06 0.01 -0.02 -0.04 0.93 0.95 1oy5B1 LEU 497 HD23 0.12 -0.01 0.01 -0.04 0.89 0.97 1oy5B1 LEU 498 H -0.02 0.30 -0.96 -0.55 8.37 7.14 1oy5B1 LEU 498 HA -0.01 0.08 1.08 -0.75 4.35 4.74 1oy5B1 LEU 498 HB2 -0.00 0.00 0.06 -0.04 1.64 1.66 1oy5B1 LEU 498 HB3 0.00 -0.08 0.00 -0.04 1.64 1.52 1oy5B1 LEU 498 HG -0.02 -0.05 -0.45 -0.04 1.64 1.07 1oy5B1 LEU 498 HD13 -0.04 0.01 -0.29 -0.04 0.93 0.57 1oy5B1 LEU 498 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 1oy5B1 SER 499 H -0.05 0.09 0.06 -0.55 8.46 8.02 1oy5B1 SER 499 HA -0.10 -0.09 0.37 -0.75 4.49 3.93 1oy5B1 SER 499 HB2 0.05 0.71 0.10 -0.04 3.95 4.77 1oy5B1 SER 499 HB3 0.15 -0.13 0.12 -0.04 3.93 4.03 1oy5B1 GLY 500 H -0.39 0.20 0.00 -0.55 8.43 7.70 1oy5B1 GLY 500 HA2 -0.52 -0.02 0.56 -0.51 4.01 3.52 1oy5B1 GLY 500 HA3 -0.22 0.14 0.19 -0.51 4.01 3.62 1oy5B1 HIS 501 H -0.66 -1.52 0.39 -0.55 8.41 6.07 1oy5B1 HIS 501 HA -0.11 0.23 0.68 -0.75 4.63 4.67 1oy5B1 HIS 501 HB2 -0.11 0.00 0.05 -0.04 3.26 3.17 1oy5B1 HIS 501 HB3 -0.04 0.07 0.09 -0.04 3.20 3.28 1oy5B1 HIS 501 HD2 -0.07 0.00 -0.07 -0.04 6.97 6.79 1oy5B1 HIS 501 HE1 -0.03 0.04 0.01 -0.04 7.75 7.73 1oy5B1 HIS 502 H -0.66 -0.94 0.30 -0.55 8.41 6.56 1oy5B1 HIS 502 HA 0.02 0.23 0.71 -0.75 4.63 4.83 1oy5B1 HIS 502 HB2 0.02 0.09 0.20 -0.04 3.26 3.53 1oy5B1 HIS 502 HB3 0.03 0.08 0.09 -0.04 3.20 3.35 1oy5B1 HIS 502 HD2 0.09 0.04 -0.02 -0.04 6.97 7.03 1oy5B1 HIS 502 HE1 0.02 0.19 -0.10 -0.04 7.75 7.82 1oy5B1 LYS 503 H -0.16 -0.12 -0.27 -0.55 8.42 7.32 1oy5B1 LYS 503 HA 0.01 0.14 0.71 -0.75 4.32 4.42 1oy5B1 LYS 503 HB2 -0.12 -0.01 -0.00 -0.04 1.87 1.69 1oy5B1 LYS 503 HB3 -0.02 -0.02 0.08 -0.04 1.79 1.78 1oy5B1 LYS 503 HG2 0.13 0.09 -0.24 -0.04 1.46 1.39 1oy5B1 LYS 503 HG3 -0.09 -0.05 0.19 -0.04 1.46 1.47 1oy5B1 LYS 503 HD2 -0.00 0.43 -0.04 -0.04 1.69 2.03 1oy5B1 LYS 503 HD3 0.03 -0.31 0.04 -0.04 1.68 1.40 1oy5B1 LYS 503 HE2 0.06 0.10 0.01 -0.04 2.99 3.11 1oy5B1 LYS 503 HE3 0.11 -0.21 0.00 -0.04 2.99 2.85 1oy5B1 LEU 504 H -0.09 0.09 -0.32 -0.55 8.37 7.51 1oy5B1 LEU 504 HA -0.11 0.17 0.34 -0.75 4.35 4.00 1oy5B1 LEU 504 HB2 -0.10 -0.03 0.03 -0.04 1.64 1.49 1oy5B1 LEU 504 HB3 -0.16 0.09 0.01 -0.04 1.64 1.54 1oy5B1 LEU 504 HG -0.08 -0.21 -0.06 -0.04 1.64 1.25 1oy5B1 LEU 504 HD13 -0.04 0.02 0.06 -0.04 0.93 0.94 1oy5B1 LEU 504 HD23 -0.09 0.03 0.05 -0.04 0.89 0.84 1oy5B1 ILE 505 H -0.06 0.03 -0.35 -0.55 8.25 7.33 1oy5B1 ILE 505 HA -0.10 0.21 0.47 -0.75 4.18 4.00 1oy5B1 ILE 505 HB -0.02 -0.02 -0.09 -0.04 1.89 1.72 1oy5B1 ILE 505 HG12 -0.17 0.07 -0.10 -0.04 1.49 1.25 1oy5B1 ILE 505 HG13 -0.10 -0.09 -0.09 -0.04 1.21 0.89 1oy5B1 ILE 505 HG23 -0.00 0.02 -0.09 -0.04 0.93 0.81 1oy5B1 ILE 505 HD13 -0.06 0.02 -0.04 -0.04 0.88 0.75 1oy5B1 GLU 506 H 0.00 -0.10 -0.34 -0.55 8.60 7.61 1oy5B1 GLU 506 HA 0.04 0.12 0.52 -0.75 4.29 4.22 1oy5B1 GLU 506 HB2 0.03 0.07 0.14 -0.04 2.09 2.30 1oy5B1 GLU 506 HB3 0.02 -0.06 0.23 -0.04 1.99 2.14 1oy5B1 GLU 506 HG2 0.03 -0.04 -0.22 -0.04 2.34 2.07 1oy5B1 GLU 506 HG3 0.04 -0.01 0.05 -0.04 2.34 2.37 1oy5B1 LEU 507 H 0.00 0.93 -0.01 -0.55 8.37 8.74 1oy5B1 LEU 507 HA 0.02 -0.02 0.32 -0.75 4.35 3.91 1oy5B1 LEU 507 HB2 -0.01 0.13 0.01 -0.04 1.64 1.72 1oy5B1 LEU 507 HB3 -0.03 -0.00 -0.01 -0.04 1.64 1.55 1oy5B1 LEU 507 HG -0.03 0.01 -0.05 -0.04 1.64 1.53 1oy5B1 LEU 507 HD13 -0.05 -0.01 -0.16 -0.04 0.93 0.67 1oy5B1 LEU 507 HD23 0.01 0.05 -0.32 -0.04 0.89 0.58 1oy5B1 TRP 508 H 0.14 0.16 -0.78 -0.55 7.97 6.95 1oy5B1 TRP 508 HA -0.57 0.08 0.42 -0.75 4.62 3.79 1oy5B1 TRP 508 HB2 -0.20 0.03 0.10 -0.04 3.23 3.12 1oy5B1 TRP 508 HB3 -0.10 -0.03 0.06 -0.04 3.23 3.12 1oy5B1 TRP 508 HD1 -0.68 0.02 -0.08 -0.04 7.22 6.43 1oy5B1 TRP 508 HE1 -0.86 -0.01 -0.03 -0.04 10.20 9.26 1oy5B1 TRP 508 HE3 0.29 -0.02 0.01 -0.04 7.59 7.83 1oy5B1 TRP 508 HZ2 -0.30 0.01 -0.02 -0.04 7.44 7.09 1oy5B1 TRP 508 HZ3 0.19 -0.01 -0.01 -0.04 7.13 7.26 1oy5B1 TRP 508 HH2 0.07 0.00 -0.01 -0.04 7.19 7.20 1oy5B1 LYS 509 H 0.07 0.65 -0.62 -0.55 8.42 7.96 1oy5B1 LYS 509 HA 0.15 0.07 0.67 -0.75 4.32 4.45 1oy5B1 LYS 509 HB2 0.05 0.08 0.25 -0.04 1.87 2.22 1oy5B1 LYS 509 HB3 0.07 -0.08 0.06 -0.04 1.79 1.81 1oy5B1 LYS 509 HG2 0.09 0.36 0.23 -0.04 1.46 2.10 1oy5B1 LYS 509 HG3 0.06 -0.13 0.12 -0.04 1.46 1.47 1oy5B1 LYS 509 HD2 0.06 -0.05 -0.04 -0.04 1.69 1.62 1oy5B1 LYS 509 HD3 0.08 -0.04 0.02 -0.04 1.68 1.70 1oy5B1 LYS 509 HE2 0.16 0.11 -0.13 -0.04 2.99 3.09 1oy5B1 LYS 509 HE3 0.10 -0.04 -0.04 -0.04 2.99 2.97 1oy5B1 LEU 510 H 0.03 0.32 0.06 -0.55 8.37 8.24 1oy5B1 LEU 510 HA 0.02 0.01 0.35 -0.75 4.35 3.97 1oy5B1 LEU 510 HB2 0.03 -0.06 0.11 -0.04 1.64 1.67 1oy5B1 LEU 510 HB3 0.04 0.11 0.11 -0.04 1.64 1.85 1oy5B1 LEU 510 HG 0.03 -0.04 0.00 -0.04 1.64 1.60 1oy5B1 LEU 510 HD13 0.03 -0.01 0.01 -0.04 0.93 0.91 1oy5B1 LEU 510 HD23 0.03 0.02 -0.18 -0.04 0.89 0.73 1oy5B1 TRP 511 H 0.03 0.45 -0.32 -0.55 7.97 7.59 1oy5B1 TRP 511 HA -0.95 0.05 0.14 -0.75 4.62 3.10 1oy5B1 TRP 511 HB2 -0.80 -0.08 0.06 -0.04 3.23 2.37 1oy5B1 TRP 511 HB3 -1.28 0.01 -0.08 -0.04 3.23 1.84 1oy5B1 TRP 511 HD1 -0.57 0.02 0.03 -0.04 7.22 6.67 1oy5B1 TRP 511 HE1 -0.22 -0.03 -0.04 -0.04 10.20 9.88 1oy5B1 TRP 511 HE3 -1.27 0.00 -0.03 -0.04 7.59 6.24 1oy5B1 TRP 511 HZ2 0.00 -0.01 -0.03 -0.04 7.44 7.36 1oy5B1 TRP 511 HZ3 -0.51 -0.02 -0.03 -0.04 7.13 6.53 1oy5B1 TRP 511 HH2 -0.03 -0.01 -0.03 -0.04 7.19 7.07 1oy5B1 HIS 512 H -0.05 0.37 -0.55 -0.55 8.41 7.63 1oy5B1 HIS 512 HA 0.02 0.12 0.97 -0.75 4.63 4.99 1oy5B1 HIS 512 HB2 0.08 0.03 0.18 -0.04 3.26 3.51 1oy5B1 HIS 512 HB3 0.06 -0.07 0.04 -0.04 3.20 3.20 1oy5B1 HIS 512 HD2 0.23 0.06 0.09 -0.04 6.97 7.30 1oy5B1 HIS 512 HE1 0.04 -0.01 -0.04 -0.04 7.75 7.70 1oy5B1 ARG 513 H 0.11 0.80 0.25 -0.55 8.46 9.06 1oy5B1 ARG 513 HA 0.07 -0.01 0.44 -0.75 4.34 4.10 1oy5B1 ARG 513 HB2 0.05 0.01 -0.03 -0.04 1.90 1.89 1oy5B1 ARG 513 HB3 0.05 -0.05 0.11 -0.04 1.80 1.86 1oy5B1 ARG 513 HG2 0.10 0.10 0.13 -0.04 1.67 1.95 1oy5B1 ARG 513 HG3 0.06 -0.09 -0.09 -0.04 1.67 1.51 1oy5B1 ARG 513 HD2 0.05 -0.03 0.02 -0.04 3.22 3.22 1oy5B1 ARG 513 HD3 0.06 0.01 0.06 -0.04 3.22 3.31 1oy5B1 ILE 514 H 0.03 0.20 -0.90 -0.55 8.25 7.04 1oy5B1 ILE 514 HA 0.04 0.06 0.89 -0.75 4.18 4.41 1oy5B1 ILE 514 HB 0.02 0.19 -0.07 -0.04 1.89 1.98 1oy5B1 ILE 514 HG12 0.04 0.09 -0.32 -0.04 1.49 1.25 1oy5B1 ILE 514 HG13 0.03 -0.01 -0.14 -0.04 1.21 1.05 1oy5B1 ILE 514 HG23 0.05 -0.02 0.06 -0.04 0.93 0.98 1oy5B1 ILE 514 HD13 0.05 -0.01 -0.03 -0.04 0.88 0.85 1oy5B1 GLU 515 H 0.04 0.17 0.00 -0.55 8.60 8.27 1oy5B1 GLU 515 HA 0.05 0.17 0.50 -0.75 4.29 4.26 1oy5B1 GLU 515 HB2 -0.02 0.55 0.41 -0.04 2.09 2.99 1oy5B1 GLU 515 HB3 0.10 -0.14 0.30 -0.04 1.99 2.21 1oy5B1 GLU 515 HG2 0.04 -0.11 0.12 -0.04 2.34 2.35 1oy5B1 GLU 515 HG3 0.03 0.17 0.16 -0.04 2.34 2.66 1oy5B1 ASN 516 H 0.05 0.11 -0.40 -0.55 8.53 7.74 1oy5B1 ASN 516 HA 0.03 0.19 0.75 -0.75 4.76 4.98 1oy5B1 ASN 516 HB2 0.05 0.10 0.05 -0.04 2.88 3.03 1oy5B1 ASN 516 HB3 0.03 -0.02 -0.10 -0.04 2.79 2.66 1oy5B1 ASN 516 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.98 1oy5B1 ASN 516 HD22 0.03 -0.01 -0.03 -0.04 7.74 7.68 1oy5B1 THR 517 H 0.03 0.15 -0.12 -0.55 8.28 7.78 1oy5B1 THR 517 HA 0.01 0.04 0.29 -0.75 4.39 3.98 1oy5B1 THR 517 HB 0.01 -0.01 0.05 -0.04 4.32 4.34 1oy5B1 THR 517 HG23 0.03 -0.01 0.09 -0.04 1.22 1.29 1oy5B1 VAL 518 H 0.01 0.31 -0.18 -0.55 8.24 7.82 1oy5B1 VAL 518 HA -0.01 0.10 0.35 -0.75 4.13 3.81 1oy5B1 VAL 518 HB -0.03 0.00 0.04 -0.04 2.12 2.09 1oy5B1 VAL 518 HG13 -0.01 0.01 0.02 -0.04 0.97 0.95 1oy5B1 VAL 518 HG23 -0.04 0.03 -0.15 -0.04 0.95 0.74 1oy5B1 LYS 519 H -0.00 0.21 -0.79 -0.55 8.42 7.28 1oy5B1 LYS 519 HA -0.02 0.12 0.62 -0.75 4.32 4.29 1oy5B1 LYS 519 HB2 0.00 0.08 0.17 -0.04 1.87 2.09 1oy5B1 LYS 519 HB3 -0.00 -0.08 0.05 -0.04 1.79 1.71 1oy5B1 LYS 519 HG2 -0.02 -0.06 -0.01 -0.04 1.46 1.33 1oy5B1 LYS 519 HG3 -0.01 0.24 0.07 -0.04 1.46 1.72 1oy5B1 LYS 519 HD2 0.02 -0.04 0.10 -0.04 1.69 1.73 1oy5B1 LYS 519 HD3 0.00 -0.12 0.05 -0.04 1.68 1.57 1oy5B1 LYS 519 HE2 -0.02 0.19 0.12 -0.04 2.99 3.24 1oy5B1 LYS 519 HE3 0.00 -0.11 0.04 -0.04 2.99 2.89 1oy5B1 LYS 520 H 0.00 0.43 0.00 -0.55 8.42 8.30 1oy5B1 LYS 520 HA -0.00 0.13 0.79 -0.75 4.32 4.49 1oy5B1 LYS 520 HB2 0.01 0.06 0.09 -0.04 1.87 1.98 1oy5B1 LYS 520 HB3 0.00 -0.06 0.15 -0.04 1.79 1.85 1oy5B1 LYS 520 HG2 0.01 0.02 -0.04 -0.04 1.46 1.40 1oy5B1 LYS 520 HG3 0.01 -0.05 0.01 -0.04 1.46 1.39 1oy5B1 LYS 520 HD2 0.00 -0.03 0.06 -0.04 1.69 1.69 1oy5B1 LYS 520 HD3 0.00 0.09 0.02 -0.04 1.68 1.74 1oy5B1 LYS 520 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1oy5B1 LYS 520 HE3 0.01 -0.03 0.00 -0.04 2.99 2.92 1oy5B1 ARG 521 H -0.01 0.18 -0.62 -0.55 8.46 7.47 1oy5B1 ARG 521 HA -0.00 0.10 0.86 -0.75 4.34 4.54 1oy5B1 ARG 521 HB2 -0.00 0.23 -0.00 -0.04 1.90 2.09 1oy5B1 ARG 521 HB3 -0.01 0.01 0.05 -0.04 1.80 1.80 1oy5B1 ARG 521 HG2 -0.01 -0.03 -0.05 -0.04 1.67 1.54 1oy5B1 ARG 521 HG3 -0.00 -0.01 -0.02 -0.04 1.67 1.60 1oy5B1 ARG 521 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.12 1oy5B1 ARG 521 HD3 0.00 -0.06 -0.04 -0.04 3.22 3.08 1oy5B1 PRO 522 HA -0.02 0.12 0.52 -0.51 4.44 4.55 1oy5B1 PRO 522 HB2 -0.01 -0.07 -0.03 -0.04 2.28 2.13 1oy5B1 PRO 522 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.03 1oy5B1 PRO 522 HG2 -0.01 0.00 0.01 -0.04 2.03 1.99 1oy5B1 PRO 522 HG3 -0.02 0.08 0.07 -0.04 2.03 2.12 1oy5B1 PRO 522 HD2 -0.01 0.07 -0.73 -0.04 3.68 2.97 1oy5B1 PRO 522 HD3 -0.01 0.06 -0.70 -0.04 3.65 2.95 1oy5B1 ASP 523 H -0.01 0.01 -0.53 -0.55 8.40 7.33 1oy5B1 ASP 523 HA -0.02 0.34 1.14 -0.75 4.63 5.34 1oy5B1 ASP 523 HB2 -0.01 -0.03 -0.01 -0.04 2.71 2.62 1oy5B1 ASP 523 HB3 -0.01 -0.12 -0.11 -0.04 2.70 2.42 1oy5B1 LEU 524 H -0.01 0.28 0.13 -0.55 8.37 8.22 1oy5B1 LEU 524 HA -0.01 0.14 0.28 -0.75 4.35 4.02 1oy5B1 LEU 524 HB2 -0.01 0.36 -0.05 -0.04 1.64 1.90 1oy5B1 LEU 524 HB3 -0.01 -0.15 0.11 -0.04 1.64 1.55 1oy5B1 LEU 524 HG -0.01 0.13 0.16 -0.04 1.64 1.89 1oy5B1 LEU 524 HD13 -0.01 0.00 0.06 -0.04 0.93 0.95 1oy5B1 LEU 524 HD23 -0.00 -0.05 0.10 -0.04 0.89 0.90 1oy5B1 ILE 525 H -0.00 0.18 0.16 -0.55 8.25 8.03 1oy5B1 ILE 525 HA -0.00 0.20 0.69 -0.75 4.18 4.31 1oy5B1 ILE 525 HB -0.00 0.02 0.11 -0.04 1.89 1.98 1oy5B1 ILE 525 HG12 0.00 0.06 -0.02 -0.04 1.49 1.48 1oy5B1 ILE 525 HG13 -0.00 -0.05 -0.04 -0.04 1.21 1.08 1oy5B1 ILE 525 HG23 -0.00 0.01 -0.21 -0.04 0.93 0.69 1oy5B1 ILE 525 HD13 0.00 0.01 -0.00 -0.04 0.88 0.85 1oy5B1 PRO 526 HA -0.00 0.10 0.46 -0.51 4.44 4.48 1oy5B1 PRO 526 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.26 1oy5B1 PRO 526 HB3 -0.00 0.07 0.06 -0.04 2.02 2.11 1oy5B1 PRO 526 HG2 -0.01 0.10 0.05 -0.04 2.03 2.13 1oy5B1 PRO 526 HG3 -0.00 0.07 0.07 -0.04 2.03 2.13 1oy5B1 PRO 526 HD2 -0.01 0.08 0.08 -0.04 3.68 3.80 1oy5B1 PRO 526 HD3 -0.00 0.08 0.20 -0.04 3.65 3.89 1oy5B1 LYS 527 H -0.00 0.10 -0.33 -0.55 8.42 7.63 1oy5B1 LYS 527 HA -0.00 0.16 0.53 -0.75 4.32 4.26 1oy5B1 LYS 527 HB2 -0.01 0.02 -0.01 -0.04 1.87 1.83 1oy5B1 LYS 527 HB3 -0.01 -0.04 -0.05 -0.04 1.79 1.65 1oy5B1 LYS 527 HG2 -0.00 0.02 -0.31 -0.04 1.46 1.13 1oy5B1 LYS 527 HG3 0.00 0.03 0.02 -0.04 1.46 1.47 1oy5B1 LYS 527 HD2 -0.01 -0.01 -0.10 -0.04 1.69 1.53 1oy5B1 LYS 527 HD3 -0.00 0.03 -0.08 -0.04 1.68 1.59 1oy5B1 LYS 527 HE2 0.00 0.01 -0.02 -0.04 2.99 2.95 1oy5B1 LYS 527 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1oy5B1 ASP 528 H -0.00 0.10 -0.34 -0.55 8.40 7.60 1oy5B1 ASP 528 HA 0.00 0.03 0.56 -0.75 4.63 4.46 1oy5B1 ASP 528 HB2 -0.00 0.06 0.21 -0.04 2.71 2.94 1oy5B1 ASP 528 HB3 0.00 -0.01 0.21 -0.04 2.70 2.86 1oy5B1 LEU 529 H 0.00 0.17 -0.84 -0.55 8.37 7.16 1oy5B1 LEU 529 HA 0.00 0.16 0.80 -0.75 4.35 4.55 1oy5B1 LEU 529 HB2 0.00 0.08 0.17 -0.04 1.64 1.85 1oy5B1 LEU 529 HB3 0.00 -0.03 0.00 -0.04 1.64 1.57 1oy5B1 LEU 529 HG -0.00 0.62 -0.10 -0.04 1.64 2.12 1oy5B1 LEU 529 HD13 -0.00 -0.03 -0.07 -0.04 0.93 0.79 1oy5B1 LEU 529 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 1oy5B1 THR 530 H 0.00 0.26 0.02 -0.55 8.28 8.02 1oy5B1 THR 530 HA 0.00 0.11 0.54 -0.75 4.39 4.29 1oy5B1 THR 530 HB 0.00 0.04 0.25 -0.04 4.32 4.56 1oy5B1 THR 530 HG23 0.00 0.01 0.04 -0.04 1.22 1.23 1oy5B1 GLU 531 H 0.00 0.28 -0.32 -0.55 8.60 8.01 1oy5B1 GLU 531 HA 0.00 0.11 0.34 -0.75 4.29 4.00 1oy5B1 GLU 531 HB2 0.00 0.32 0.27 -0.04 2.09 2.64 1oy5B1 GLU 531 HB3 0.00 0.08 -0.11 -0.04 1.99 1.92 1oy5B1 GLU 531 HG2 0.01 0.00 -0.03 -0.04 2.34 2.28 1oy5B1 GLU 531 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.28 1oy5B1 LEU 532 H 0.00 0.22 -0.13 -0.55 8.37 7.92 1oy5B1 LEU 532 HA 0.00 0.07 0.36 -0.75 4.35 4.04 1oy5B1 LEU 532 HB2 0.00 -0.05 0.17 -0.04 1.64 1.72 1oy5B1 LEU 532 HB3 0.00 0.46 0.23 -0.04 1.64 2.29 1oy5B1 LEU 532 HG 0.00 -0.03 0.13 -0.04 1.64 1.71 1oy5B1 LEU 532 HD13 0.00 -0.00 0.08 -0.04 0.93 0.97 1oy5B1 LEU 532 HD23 0.00 0.01 -0.20 -0.04 0.89 0.66 1oy5B1 GLU 533 H 0.00 -0.06 -0.56 -0.55 8.60 7.43 1oy5B1 GLU 533 HA 0.00 0.17 0.82 -0.75 4.29 4.53 1oy5B1 GLU 533 HB2 0.00 0.13 0.11 -0.04 2.09 2.29 1oy5B1 GLU 533 HB3 0.00 -0.06 0.17 -0.04 1.99 2.06 1oy5B1 GLU 533 HG2 0.00 0.00 -0.13 -0.04 2.34 2.18 1oy5B1 GLU 533 HG3 0.00 0.12 0.02 -0.04 2.34 2.45 1oy5B1 LYS 534 H 0.00 0.68 -0.37 -0.55 8.42 8.18 1oy5B1 LYS 534 HA 0.00 0.22 1.02 -0.75 4.32 4.81 1oy5B1 LYS 534 HB2 0.00 -0.19 -0.12 -0.04 1.87 1.52 1oy5B1 LYS 534 HB3 0.00 0.07 0.16 -0.04 1.79 1.98 1oy5B1 LYS 534 HG2 0.00 0.01 -0.03 -0.04 1.46 1.39 1oy5B1 LYS 534 HG3 0.00 -0.00 -0.00 -0.04 1.46 1.42 1oy5B1 LYS 534 HD2 0.00 0.13 -0.12 -0.04 1.69 1.66 1oy5B1 LYS 534 HD3 0.00 -0.08 -0.05 -0.04 1.68 1.51 1oy5B1 LYS 534 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1oy5B1 LYS 534 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 1oy5B1 ASP 535 H 0.00 0.13 -0.21 -0.55 8.40 7.78 1oy5B1 ASP 535 HA 0.00 0.00 1.29 -0.75 4.63 5.17 1oy5B1 ASP 535 HB2 0.00 0.02 0.04 -0.04 2.71 2.73 1oy5B1 ASP 535 HB3 0.00 -0.01 0.05 -0.04 2.70 2.70