============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 4 1.000 10.968 5.129 -0.309 -99.200 -91.000 TYR 7 0.840 15.649 8.236 -0.735 -99.200 -91.000 TYR 29 0.840 12.377 7.640 -4.383 -99.200 -91.000 TRP 38 1.040 -0.009 4.111 -5.985 -99.200 -91.000 TRP6 38 1.020 2.236 4.354 -6.659 -99.200 -91.000 PHE 40 1.000 -2.260 5.260 4.807 -99.200 -91.000 PHE 53 1.000 -4.078 -1.734 9.673 -99.200 -91.000 TRP 56 1.040 2.895 -7.264 0.632 -99.200 -91.000 TRP6 56 1.020 2.412 -6.035 -1.312 -99.200 -91.000 TRP 61 1.040 5.098 -6.231 -6.958 -99.200 -91.000 TRP6 61 1.020 5.848 -4.879 -5.175 -99.200 -91.000 PHE 63 1.000 -2.854 -3.963 -1.965 -99.200 -91.000 TRP 75 1.040 -6.214 7.259 0.104 -99.200 -91.000 TRP6 75 1.020 -4.089 8.216 0.467 -99.200 -91.000 TYR 86 0.840 -14.251 -2.170 -1.249 -99.200 -91.000 TYR 95 0.840 -5.616 8.868 -9.566 -99.200 -91.000 TYR 96 0.840 -4.051 5.602 -6.757 -99.200 -91.000 TYR 97 0.840 -9.506 -0.881 -13.786 -99.200 -91.000 HIS 103 0.900 -6.400 -4.321 -13.161 -99.200 -91.000 TYR 110 0.840 -13.982 -5.720 1.426 -99.200 -91.000 TYR 112 0.840 -8.235 -3.472 -2.611 -99.200 -91.000 PHE 114 1.000 0.489 -2.406 -5.141 -99.200 -91.000 TYR 124 0.840 12.496 -2.502 -0.850 -99.200 -91.000 HIS 130 0.900 5.198 -9.071 -1.380 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r36A16 LYS 301 HA -0.02 -0.01 0.24 -0.75 4.32 3.78 1r36A16 LYS 301 HB2 -0.15 -0.06 0.14 -0.04 1.87 1.76 1r36A16 LYS 301 HB3 -0.05 -0.04 0.09 -0.04 1.79 1.75 1r36A16 LYS 301 HG2 -0.04 0.10 0.18 -0.04 1.46 1.65 1r36A16 LYS 301 HG3 -0.03 0.00 0.09 -0.04 1.46 1.48 1r36A16 LYS 301 HD2 -0.06 -0.02 0.04 -0.04 1.69 1.61 1r36A16 LYS 301 HD3 -0.11 -0.03 0.01 -0.04 1.68 1.50 1r36A16 LYS 301 HE2 -0.03 0.13 0.10 -0.04 2.99 3.15 1r36A16 LYS 301 HE3 -0.02 -0.02 0.05 -0.04 2.99 2.95 1r36A16 GLY 302 H 0.01 0.18 0.07 -0.55 8.43 8.14 1r36A16 GLY 302 HA2 0.05 0.08 0.45 -0.51 4.01 4.07 1r36A16 GLY 302 HA3 0.06 0.01 0.36 -0.51 4.01 3.93 1r36A16 THR 303 H 0.03 -0.07 -1.21 -0.55 8.28 6.49 1r36A16 THR 303 HA 0.23 0.20 0.70 -0.75 4.39 4.76 1r36A16 THR 303 HB 0.09 -0.05 0.07 -0.04 4.32 4.39 1r36A16 THR 303 HG23 0.11 0.04 -0.09 -0.04 1.22 1.25 1r36A16 PHE 304 H -0.05 0.33 0.19 -0.55 8.34 8.27 1r36A16 PHE 304 HA -0.49 0.04 0.33 -0.75 4.62 3.75 1r36A16 PHE 304 HB2 -0.75 0.08 0.17 -0.04 3.15 2.61 1r36A16 PHE 304 HB3 -0.13 -0.00 0.07 -0.04 3.06 2.95 1r36A16 PHE 304 HD2 -0.64 0.03 -0.01 -0.04 7.28 6.62 1r36A16 PHE 304 HE2 -0.02 0.01 -0.06 -0.04 7.38 7.26 1r36A16 PHE 304 HZ 0.03 -0.21 -0.25 -0.04 7.32 6.85 1r36A16 LYS 305 H -0.09 0.24 -0.58 -0.55 8.42 7.43 1r36A16 LYS 305 HA -0.93 -0.01 0.37 -0.75 4.32 3.00 1r36A16 LYS 305 HB2 -0.37 0.24 0.16 -0.04 1.87 1.86 1r36A16 LYS 305 HB3 -0.29 0.20 0.20 -0.04 1.79 1.85 1r36A16 LYS 305 HG2 -2.33 -0.09 -0.09 -0.04 1.46 -1.09 1r36A16 LYS 305 HG3 -0.52 0.02 -0.39 -0.04 1.46 0.52 1r36A16 LYS 305 HD2 -0.27 0.12 -0.11 -0.04 1.69 1.39 1r36A16 LYS 305 HD3 -0.44 -0.02 -0.27 -0.04 1.68 0.91 1r36A16 LYS 305 HE2 -0.18 -0.06 -0.06 -0.04 2.99 2.65 1r36A16 LYS 305 HE3 -0.19 -0.00 -0.05 -0.04 2.99 2.71 1r36A16 ASP 306 H -0.12 0.67 0.11 -0.55 8.40 8.51 1r36A16 ASP 306 HA -0.09 0.06 0.50 -0.75 4.63 4.34 1r36A16 ASP 306 HB2 -0.03 0.09 -0.12 -0.04 2.71 2.62 1r36A16 ASP 306 HB3 -0.04 -0.03 0.01 -0.04 2.70 2.59 1r36A16 TYR 307 H 0.01 0.29 -0.48 -0.55 8.29 7.55 1r36A16 TYR 307 HA -0.04 0.09 0.44 -0.75 4.56 4.30 1r36A16 TYR 307 HB2 -0.04 0.27 -0.14 -0.04 3.06 3.12 1r36A16 TYR 307 HB3 -0.31 -0.05 0.07 -0.04 2.98 2.65 1r36A16 TYR 307 HD2 0.10 0.02 -0.16 -0.04 7.15 7.07 1r36A16 TYR 307 HE2 0.24 -0.02 -0.04 -0.04 6.85 6.99 1r36A16 VAL 308 H -0.26 0.58 -0.10 -0.55 8.24 7.91 1r36A16 VAL 308 HA -0.17 -0.13 0.59 -0.75 4.13 3.68 1r36A16 VAL 308 HB -0.17 0.16 0.19 -0.04 2.12 2.25 1r36A16 VAL 308 HG13 -0.10 0.04 0.06 -0.04 0.97 0.92 1r36A16 VAL 308 HG23 -1.13 0.06 0.15 -0.04 0.95 -0.02 1r36A16 ARG 309 H -0.08 0.39 -0.16 -0.55 8.46 8.06 1r36A16 ARG 309 HA -0.02 0.04 0.33 -0.75 4.34 3.93 1r36A16 ARG 309 HB2 -0.06 -0.09 0.19 -0.04 1.90 1.90 1r36A16 ARG 309 HB3 -0.04 -0.01 -0.04 -0.04 1.80 1.67 1r36A16 ARG 309 HG2 0.03 0.15 0.12 -0.04 1.67 1.93 1r36A16 ARG 309 HG3 -0.07 -0.09 -0.11 -0.04 1.67 1.36 1r36A16 ARG 309 HD2 0.06 -0.05 -0.01 -0.04 3.22 3.18 1r36A16 ARG 309 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1r36A16 ASP 310 H -0.09 0.34 -0.56 -0.55 8.40 7.54 1r36A16 ASP 310 HA -0.05 0.08 0.54 -0.75 4.63 4.45 1r36A16 ASP 310 HB2 -0.07 -0.04 0.06 -0.04 2.71 2.62 1r36A16 ASP 310 HB3 -0.13 0.11 0.07 -0.04 2.70 2.70 1r36A16 ARG 311 H -0.09 0.22 -0.54 -0.55 8.46 7.50 1r36A16 ARG 311 HA -0.06 0.19 0.77 -0.75 4.34 4.49 1r36A16 ARG 311 HB2 -0.08 -0.20 0.22 -0.04 1.90 1.80 1r36A16 ARG 311 HB3 -0.05 -0.04 -0.06 -0.04 1.80 1.61 1r36A16 ARG 311 HG2 -0.15 0.01 -0.18 -0.04 1.67 1.31 1r36A16 ARG 311 HG3 -0.24 0.27 -0.00 -0.04 1.67 1.66 1r36A16 ARG 311 HD2 -0.54 -0.02 -0.03 -0.04 3.22 2.58 1r36A16 ARG 311 HD3 -0.26 -0.08 -0.08 -0.04 3.22 2.75 1r36A16 ALA 312 H -0.06 0.14 0.27 -0.55 8.40 8.20 1r36A16 ALA 312 HA -0.03 -0.05 0.31 -0.75 4.34 3.81 1r36A16 ALA 312 HB3 -0.02 0.08 0.10 -0.04 1.41 1.54 1r36A16 ASP 313 H 0.01 0.04 -0.30 -0.55 8.40 7.59 1r36A16 ASP 313 HA 0.03 0.13 0.55 -0.75 4.63 4.58 1r36A16 ASP 313 HB2 0.01 0.18 -0.23 -0.04 2.71 2.63 1r36A16 ASP 313 HB3 0.00 -0.01 -0.06 -0.04 2.70 2.60 1r36A16 LEU 314 H 0.08 0.04 -0.08 -0.55 8.37 7.86 1r36A16 LEU 314 HA 0.15 0.27 0.78 -0.75 4.35 4.80 1r36A16 LEU 314 HB2 0.21 -0.39 0.19 -0.04 1.64 1.61 1r36A16 LEU 314 HB3 0.26 0.14 0.08 -0.04 1.64 2.09 1r36A16 LEU 314 HG 0.57 0.05 -0.03 -0.04 1.64 2.19 1r36A16 LEU 314 HD13 0.32 0.04 -0.16 -0.04 0.93 1.08 1r36A16 LEU 314 HD23 0.06 -0.04 -0.00 -0.04 0.89 0.86 1r36A16 ASN 315 H 0.12 -0.11 -0.00 -0.55 8.53 7.98 1r36A16 ASN 315 HA 0.07 0.34 0.75 -0.75 4.76 5.16 1r36A16 ASN 315 HB2 0.09 -0.34 -0.41 -0.04 2.88 2.18 1r36A16 ASN 315 HB3 0.07 0.07 -0.09 -0.04 2.79 2.79 1r36A16 ASN 315 HD21 0.07 0.04 -0.07 -0.04 7.03 7.03 1r36A16 ASN 315 HD22 0.06 -0.01 -0.01 -0.04 7.74 7.74 1r36A16 LYS 316 H 0.09 -0.01 -0.05 -0.55 8.42 7.90 1r36A16 LYS 316 HA 0.06 0.36 0.65 -0.75 4.32 4.63 1r36A16 LYS 316 HB2 0.08 -0.12 0.14 -0.04 1.87 1.93 1r36A16 LYS 316 HB3 0.06 -0.17 0.04 -0.04 1.79 1.68 1r36A16 LYS 316 HG2 0.06 -0.07 0.16 -0.04 1.46 1.56 1r36A16 LYS 316 HG3 0.03 0.12 0.19 -0.04 1.46 1.75 1r36A16 LYS 316 HD2 0.07 0.15 0.04 -0.04 1.69 1.90 1r36A16 LYS 316 HD3 0.11 -0.01 0.00 -0.04 1.68 1.74 1r36A16 LYS 316 HE2 0.15 0.09 -0.01 -0.04 2.99 3.18 1r36A16 LYS 316 HE3 0.25 -0.03 0.02 -0.04 2.99 3.18 1r36A16 ASP 317 H 0.07 0.10 -1.01 -0.55 8.40 7.00 1r36A16 ASP 317 HA 0.06 0.02 0.13 -0.75 4.63 4.08 1r36A16 ASP 317 HB2 0.03 0.48 -0.31 -0.04 2.71 2.87 1r36A16 ASP 317 HB3 0.07 -0.60 -0.09 -0.04 2.70 2.04 1r36A16 LYS 318 H 0.02 0.26 0.52 -0.55 8.42 8.67 1r36A16 LYS 318 HA 0.01 0.21 0.79 -0.75 4.32 4.57 1r36A16 LYS 318 HB2 0.01 0.01 0.03 -0.04 1.87 1.87 1r36A16 LYS 318 HB3 0.00 0.01 0.15 -0.04 1.79 1.91 1r36A16 LYS 318 HG2 -0.02 -0.01 -0.21 -0.04 1.46 1.18 1r36A16 LYS 318 HG3 -0.00 0.01 -0.04 -0.04 1.46 1.38 1r36A16 LYS 318 HD2 -0.00 -0.09 -0.03 -0.04 1.69 1.53 1r36A16 LYS 318 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1r36A16 LYS 318 HE2 -0.03 0.00 -0.05 -0.04 2.99 2.87 1r36A16 LYS 318 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1r36A16 PRO 319 HA -0.02 0.23 0.43 -0.51 4.44 4.57 1r36A16 PRO 319 HB2 -0.01 -0.13 -0.25 -0.04 2.28 1.84 1r36A16 PRO 319 HB3 -0.04 0.14 -0.43 -0.04 2.02 1.66 1r36A16 PRO 319 HG2 -0.04 -0.16 -0.00 -0.04 2.03 1.78 1r36A16 PRO 319 HG3 -0.05 0.04 -0.03 -0.04 2.03 1.96 1r36A16 PRO 319 HD2 0.02 0.01 0.03 -0.04 3.68 3.70 1r36A16 PRO 319 HD3 0.00 0.15 0.38 -0.04 3.65 4.14 1r36A16 VAL 320 H -0.03 0.58 0.13 -0.55 8.24 8.36 1r36A16 VAL 320 HA -0.06 0.11 0.50 -0.75 4.13 3.93 1r36A16 VAL 320 HB -0.12 -0.03 0.19 -0.04 2.12 2.11 1r36A16 VAL 320 HG13 -0.59 -0.02 -0.15 -0.04 0.97 0.17 1r36A16 VAL 320 HG23 -0.11 0.04 0.07 -0.04 0.95 0.91 1r36A16 ILE 321 H 0.01 0.13 -0.24 -0.55 8.25 7.60 1r36A16 ILE 321 HA 0.28 0.23 0.81 -0.75 4.18 4.74 1r36A16 ILE 321 HB 0.13 -0.01 0.00 -0.04 1.89 1.97 1r36A16 ILE 321 HG12 -0.08 -0.05 -0.34 -0.04 1.49 0.98 1r36A16 ILE 321 HG13 0.17 -0.05 -0.10 -0.04 1.21 1.19 1r36A16 ILE 321 HG23 0.23 -0.01 -0.10 -0.04 0.93 1.01 1r36A16 ILE 321 HD13 0.39 0.06 -0.14 -0.04 0.88 1.14 1r36A16 PRO 322 HA 0.01 0.12 0.40 -0.51 4.44 4.47 1r36A16 PRO 322 HB2 0.11 -0.40 -0.28 -0.04 2.28 1.67 1r36A16 PRO 322 HB3 0.05 0.46 -0.18 -0.04 2.02 2.30 1r36A16 PRO 322 HG2 0.11 -0.11 -0.12 -0.04 2.03 1.87 1r36A16 PRO 322 HG3 0.05 0.39 -0.13 -0.04 2.03 2.30 1r36A16 PRO 322 HD2 0.37 -0.05 0.03 -0.04 3.68 3.99 1r36A16 PRO 322 HD3 0.08 0.55 -0.65 -0.04 3.65 3.60 1r36A16 ALA 323 H -0.02 0.24 0.23 -0.55 8.40 8.30 1r36A16 ALA 323 HA -0.01 0.32 -0.09 -0.75 4.34 3.80 1r36A16 ALA 323 HB3 0.13 0.03 0.15 -0.04 1.41 1.68 1r36A16 ALA 324 H 0.09 0.15 0.01 -0.55 8.40 8.10 1r36A16 ALA 324 HA 0.05 0.16 0.44 -0.75 4.34 4.23 1r36A16 ALA 324 HB3 0.08 0.04 0.00 -0.04 1.41 1.49 1r36A16 ALA 325 H 0.09 0.07 -0.64 -0.55 8.40 7.36 1r36A16 ALA 325 HA 0.18 0.08 0.44 -0.75 4.34 4.28 1r36A16 ALA 325 HB3 0.36 0.05 0.03 -0.04 1.41 1.81 1r36A16 LEU 326 H -0.07 0.67 -0.06 -0.55 8.37 8.37 1r36A16 LEU 326 HA -1.14 0.12 0.50 -0.75 4.35 3.08 1r36A16 LEU 326 HB2 -0.45 0.05 0.01 -0.04 1.64 1.21 1r36A16 LEU 326 HB3 -0.29 0.04 -0.00 -0.04 1.64 1.35 1r36A16 LEU 326 HG -0.34 -0.05 -0.11 -0.04 1.64 1.11 1r36A16 LEU 326 HD13 -0.64 0.01 0.02 -0.04 0.93 0.28 1r36A16 LEU 326 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.66 1r36A16 ALA 327 H -0.13 0.39 -0.23 -0.55 8.40 7.89 1r36A16 ALA 327 HA -0.15 -0.05 0.41 -0.75 4.34 3.80 1r36A16 ALA 327 HB3 -0.02 0.05 0.10 -0.04 1.41 1.51 1r36A16 GLY 328 H -0.02 0.47 -0.32 -0.55 8.43 8.01 1r36A16 GLY 328 HA2 -0.01 0.07 0.47 -0.51 4.01 4.03 1r36A16 GLY 328 HA3 0.03 0.09 0.28 -0.51 4.01 3.90 1r36A16 TYR 329 H -0.06 0.18 -0.36 -0.55 8.29 7.49 1r36A16 TYR 329 HA -0.19 0.09 0.44 -0.75 4.56 4.15 1r36A16 TYR 329 HB2 -0.47 0.05 0.13 -0.04 3.06 2.72 1r36A16 TYR 329 HB3 -0.65 -0.02 0.24 -0.04 2.98 2.51 1r36A16 TYR 329 HD2 -0.66 0.00 -0.06 -0.04 7.15 6.39 1r36A16 TYR 329 HE2 -0.20 0.07 -0.02 -0.04 6.85 6.66 1r36A16 THR 330 H -0.11 0.66 -0.01 -0.55 8.28 8.27 1r36A16 THR 330 HA -0.20 0.14 0.54 -0.75 4.39 4.11 1r36A16 THR 330 HB -0.02 -0.01 0.03 -0.04 4.32 4.28 1r36A16 THR 330 HG23 0.04 -0.01 -0.02 -0.04 1.22 1.19 1r36A16 GLY 331 H -0.09 0.15 -0.50 -0.55 8.43 7.44 1r36A16 GLY 331 HA2 -0.04 0.05 0.32 -0.51 4.01 3.83 1r36A16 GLY 331 HA3 -0.05 0.10 0.49 -0.51 4.01 4.04 1r36A16 SER 332 H -0.06 0.34 0.01 -0.55 8.46 8.21 1r36A16 SER 332 HA 0.02 0.17 0.33 -0.75 4.49 4.26 1r36A16 SER 332 HB2 -0.05 -0.03 -0.13 -0.04 3.95 3.69 1r36A16 SER 332 HB3 -0.07 0.02 -0.06 -0.04 3.93 3.78 1r36A16 GLY 333 H -0.01 0.10 -0.89 -0.55 8.43 7.09 1r36A16 GLY 333 HA2 0.00 0.02 0.20 -0.51 4.01 3.73 1r36A16 GLY 333 HA3 0.01 0.16 0.47 -0.51 4.01 4.14 1r36A16 PRO 334 HA 0.01 0.04 0.53 -0.51 4.44 4.51 1r36A16 PRO 334 HB2 -0.08 0.10 0.24 -0.04 2.28 2.50 1r36A16 PRO 334 HB3 -0.04 -0.01 0.11 -0.04 2.02 2.04 1r36A16 PRO 334 HG2 -0.06 0.07 0.14 -0.04 2.03 2.13 1r36A16 PRO 334 HG3 -0.05 0.00 0.10 -0.04 2.03 2.04 1r36A16 PRO 334 HD2 0.01 0.24 0.17 -0.04 3.68 4.07 1r36A16 PRO 334 HD3 -0.01 0.04 0.17 -0.04 3.65 3.81 1r36A16 ILE 335 H 0.04 0.40 -0.41 -0.55 8.25 7.74 1r36A16 ILE 335 HA 0.02 -0.11 0.21 -0.75 4.18 3.55 1r36A16 ILE 335 HB 0.60 0.21 -0.05 -0.04 1.89 2.61 1r36A16 ILE 335 HG12 0.13 -0.08 -0.28 -0.04 1.49 1.22 1r36A16 ILE 335 HG13 0.13 0.01 -0.53 -0.04 1.21 0.77 1r36A16 ILE 335 HG23 0.14 0.02 -0.19 -0.04 0.93 0.86 1r36A16 ILE 335 HD13 0.31 -0.01 -0.15 -0.04 0.88 0.99 1r36A16 GLN 336 H -0.23 0.07 0.05 -0.55 8.47 7.81 1r36A16 GLN 336 HA 0.14 0.35 0.79 -0.75 4.36 4.88 1r36A16 GLN 336 HB2 -0.46 0.02 0.03 -0.04 2.15 1.71 1r36A16 GLN 336 HB3 -1.17 -0.16 -0.04 -0.04 2.02 0.61 1r36A16 GLN 336 HG2 0.43 -0.00 -0.01 -0.04 2.40 2.78 1r36A16 GLN 336 HG3 0.37 -0.03 0.11 -0.04 2.39 2.80 1r36A16 GLN 336 HE21 0.21 0.08 0.11 -0.04 6.97 7.32 1r36A16 GLN 336 HE22 0.10 0.26 -0.04 -0.04 7.69 7.96 1r36A16 LEU 337 H -0.29 0.32 0.05 -0.55 8.37 7.90 1r36A16 LEU 337 HA -1.96 0.11 0.28 -0.75 4.35 2.03 1r36A16 LEU 337 HB2 -0.88 0.12 0.08 -0.04 1.64 0.92 1r36A16 LEU 337 HB3 -0.36 -0.03 0.06 -0.04 1.64 1.27 1r36A16 LEU 337 HG -0.24 -0.03 -0.34 -0.04 1.64 0.99 1r36A16 LEU 337 HD13 -0.67 0.00 -0.02 -0.04 0.93 0.19 1r36A16 LEU 337 HD23 0.05 0.02 -0.13 -0.04 0.89 0.79 1r36A16 TRP 338 H -0.53 0.17 -0.25 -0.55 7.97 6.81 1r36A16 TRP 338 HA -0.12 0.08 0.25 -0.75 4.62 4.07 1r36A16 TRP 338 HB2 0.15 0.05 -0.05 -0.04 3.23 3.34 1r36A16 TRP 338 HB3 0.08 0.03 -0.03 -0.04 3.23 3.27 1r36A16 TRP 338 HD1 -1.52 -0.04 -0.05 -0.04 7.22 5.57 1r36A16 TRP 338 HE1 -0.13 0.08 -0.06 -0.04 10.20 10.05 1r36A16 TRP 338 HE3 -0.18 -0.02 -0.20 -0.04 7.59 7.15 1r36A16 TRP 338 HZ2 0.06 0.08 -0.06 -0.04 7.44 7.47 1r36A16 TRP 338 HZ3 -0.13 -0.01 -0.10 -0.04 7.13 6.85 1r36A16 TRP 338 HH2 -0.03 0.06 -0.07 -0.04 7.19 7.11 1r36A16 GLN 339 H -0.71 0.49 -0.39 -0.55 8.47 7.32 1r36A16 GLN 339 HA -0.16 0.13 0.52 -0.75 4.36 4.09 1r36A16 GLN 339 HB2 -0.40 0.05 0.10 -0.04 2.15 1.85 1r36A16 GLN 339 HB3 -0.30 -0.01 0.01 -0.04 2.02 1.68 1r36A16 GLN 339 HG2 -0.79 0.03 -0.12 -0.04 2.40 1.49 1r36A16 GLN 339 HG3 -1.69 -0.08 -0.06 -0.04 2.39 0.52 1r36A16 GLN 339 HE21 -0.38 0.06 -0.13 -0.04 6.97 6.48 1r36A16 GLN 339 HE22 -0.82 0.02 -0.11 -0.04 7.69 6.73 1r36A16 PHE 340 H -0.25 0.37 -0.12 -0.55 8.34 7.79 1r36A16 PHE 340 HA -0.07 -0.07 0.59 -0.75 4.62 4.32 1r36A16 PHE 340 HB2 -0.23 0.00 -0.04 -0.04 3.15 2.85 1r36A16 PHE 340 HB3 -0.49 0.12 0.10 -0.04 3.06 2.75 1r36A16 PHE 340 HD2 0.08 -0.03 -0.13 -0.04 7.28 7.16 1r36A16 PHE 340 HE2 0.17 0.01 -0.09 -0.04 7.38 7.43 1r36A16 PHE 340 HZ 0.15 0.03 -0.08 -0.04 7.32 7.38 1r36A16 LEU 341 H -0.09 0.76 0.01 -0.55 8.37 8.51 1r36A16 LEU 341 HA -0.10 0.07 0.38 -0.75 4.35 3.94 1r36A16 LEU 341 HB2 -0.16 0.00 0.01 -0.04 1.64 1.45 1r36A16 LEU 341 HB3 -0.39 0.03 -0.11 -0.04 1.64 1.13 1r36A16 LEU 341 HG -0.09 0.16 -0.07 -0.04 1.64 1.60 1r36A16 LEU 341 HD13 0.15 -0.02 -0.18 -0.04 0.93 0.84 1r36A16 LEU 341 HD23 0.17 0.00 -0.10 -0.04 0.89 0.93 1r36A16 LEU 342 H -0.06 0.43 -0.36 -0.55 8.37 7.84 1r36A16 LEU 342 HA 0.02 -0.01 0.40 -0.75 4.35 4.01 1r36A16 LEU 342 HB2 0.01 0.02 0.16 -0.04 1.64 1.80 1r36A16 LEU 342 HB3 0.11 -0.01 -0.01 -0.04 1.64 1.70 1r36A16 LEU 342 HG 0.17 0.13 0.08 -0.04 1.64 1.98 1r36A16 LEU 342 HD13 0.08 -0.05 -0.09 -0.04 0.93 0.83 1r36A16 LEU 342 HD23 0.50 -0.03 -0.03 -0.04 0.89 1.29 1r36A16 GLU 343 H -0.12 0.27 -0.46 -0.55 8.60 7.74 1r36A16 GLU 343 HA -0.05 -0.00 0.26 -0.75 4.29 3.74 1r36A16 GLU 343 HB2 -0.11 -0.56 0.36 -0.04 2.09 1.73 1r36A16 GLU 343 HB3 -0.34 0.37 0.32 -0.04 1.99 2.30 1r36A16 GLU 343 HG2 -0.24 0.11 -0.25 -0.04 2.34 1.93 1r36A16 GLU 343 HG3 -0.10 -0.02 -0.06 -0.04 2.34 2.11 1r36A16 LEU 344 H -0.27 0.42 -0.13 -0.55 8.37 7.84 1r36A16 LEU 344 HA -0.21 -0.08 0.16 -0.75 4.35 3.46 1r36A16 LEU 344 HB2 -0.21 0.11 0.09 -0.04 1.64 1.59 1r36A16 LEU 344 HB3 -0.33 0.11 -0.03 -0.04 1.64 1.35 1r36A16 LEU 344 HG -0.46 0.18 0.09 -0.04 1.64 1.42 1r36A16 LEU 344 HD13 0.25 -0.03 -0.06 -0.04 0.93 1.06 1r36A16 LEU 344 HD23 -0.09 -0.03 -0.01 -0.04 0.89 0.72 1r36A16 LEU 345 H -0.22 0.45 -0.33 -0.55 8.37 7.72 1r36A16 LEU 345 HA -0.27 0.25 0.59 -0.75 4.35 4.16 1r36A16 LEU 345 HB2 -0.17 -0.00 0.10 -0.04 1.64 1.52 1r36A16 LEU 345 HB3 -0.43 -0.10 -0.06 -0.04 1.64 1.00 1r36A16 LEU 345 HG -0.55 0.11 -0.09 -0.04 1.64 1.07 1r36A16 LEU 345 HD13 -1.23 -0.05 -0.35 -0.04 0.93 -0.74 1r36A16 LEU 345 HD23 -1.60 -0.03 -0.24 -0.04 0.89 -1.03 1r36A16 THR 346 H 0.00 0.73 -0.05 -0.55 8.28 8.41 1r36A16 THR 346 HA 0.12 0.12 0.43 -0.75 4.39 4.31 1r36A16 THR 346 HB -0.02 -0.17 0.26 -0.04 4.32 4.36 1r36A16 THR 346 HG23 0.16 0.03 -0.00 -0.04 1.22 1.36 1r36A16 ASP 347 H -0.06 0.34 -0.77 -0.55 8.40 7.36 1r36A16 ASP 347 HA -0.03 0.15 0.96 -0.75 4.63 4.96 1r36A16 ASP 347 HB2 -0.05 -0.02 -0.04 -0.04 2.71 2.57 1r36A16 ASP 347 HB3 -0.09 0.06 0.07 -0.04 2.70 2.70 1r36A16 LYS 348 H -0.02 0.19 0.12 -0.55 8.42 8.15 1r36A16 LYS 348 HA -0.03 0.31 0.30 -0.75 4.32 4.16 1r36A16 LYS 348 HB2 -0.01 -0.10 0.01 -0.04 1.87 1.72 1r36A16 LYS 348 HB3 -0.01 0.15 0.07 -0.04 1.79 1.96 1r36A16 LYS 348 HG2 -0.00 -0.00 -0.25 -0.04 1.46 1.17 1r36A16 LYS 348 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 1r36A16 LYS 348 HD2 -0.01 0.13 0.10 -0.04 1.69 1.87 1r36A16 LYS 348 HD3 -0.01 -0.16 0.16 -0.04 1.68 1.63 1r36A16 LYS 348 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 1r36A16 LYS 348 HE3 -0.01 0.02 0.00 -0.04 2.99 2.97 1r36A16 SER 349 H -0.04 0.01 -0.19 -0.55 8.46 7.69 1r36A16 SER 349 HA -0.03 0.20 0.73 -0.75 4.49 4.64 1r36A16 SER 349 HB2 0.00 0.01 0.00 -0.04 3.95 3.92 1r36A16 SER 349 HB3 -0.01 0.04 0.07 -0.04 3.93 4.00 1r36A16 CYS 350 H -0.09 0.04 -0.12 -0.55 8.50 7.78 1r36A16 CYS 350 HA -0.28 0.05 0.61 -0.75 4.58 4.20 1r36A16 CYS 350 HB2 -0.16 0.10 0.10 -0.04 2.97 2.97 1r36A16 CYS 350 HB3 -0.29 -0.07 0.12 -0.04 2.97 2.70 1r36A16 GLN 351 H -0.18 0.14 -0.45 -0.55 8.47 7.43 1r36A16 GLN 351 HA -0.30 0.23 0.25 -0.75 4.36 3.78 1r36A16 GLN 351 HB2 -0.11 -0.15 0.22 -0.04 2.15 2.07 1r36A16 GLN 351 HB3 -0.09 0.20 0.17 -0.04 2.02 2.26 1r36A16 GLN 351 HG2 -0.07 0.33 0.04 -0.04 2.40 2.65 1r36A16 GLN 351 HG3 -0.09 -0.06 -0.52 -0.04 2.39 1.69 1r36A16 GLN 351 HE21 0.02 0.11 0.03 -0.04 6.97 7.08 1r36A16 GLN 351 HE22 0.06 -0.14 -0.46 -0.04 7.69 7.11 1r36A16 SER 352 H -0.27 0.17 -0.86 -0.55 8.46 6.95 1r36A16 SER 352 HA -0.08 0.12 0.36 -0.75 4.49 4.14 1r36A16 SER 352 HB2 -0.05 -0.09 0.11 -0.04 3.95 3.88 1r36A16 SER 352 HB3 0.04 -0.08 0.04 -0.04 3.93 3.89 1r36A16 PHE 353 H -0.82 0.29 -0.15 -0.55 8.34 7.11 1r36A16 PHE 353 HA -0.02 0.13 0.69 -0.75 4.62 4.67 1r36A16 PHE 353 HB2 0.01 -0.18 0.21 -0.04 3.15 3.15 1r36A16 PHE 353 HB3 -0.01 0.04 0.11 -0.04 3.06 3.16 1r36A16 PHE 353 HD2 0.01 -0.05 -0.04 -0.04 7.28 7.16 1r36A16 PHE 353 HE2 0.00 -0.03 0.01 -0.04 7.38 7.32 1r36A16 PHE 353 HZ -0.01 -0.05 0.03 -0.04 7.32 7.26 1r36A16 ILE 354 H -0.26 0.42 -0.92 -0.55 8.25 6.94 1r36A16 ILE 354 HA -0.01 0.35 0.33 -0.75 4.18 4.10 1r36A16 ILE 354 HB 0.10 -0.01 0.07 -0.04 1.89 2.01 1r36A16 ILE 354 HG12 -0.27 0.03 -0.24 -0.04 1.49 0.96 1r36A16 ILE 354 HG13 0.20 -0.05 -0.29 -0.04 1.21 1.03 1r36A16 ILE 354 HG23 -0.24 -0.02 -0.21 -0.04 0.93 0.42 1r36A16 ILE 354 HD13 -0.17 -0.03 -0.10 -0.04 0.88 0.54 1r36A16 SER 355 H -0.07 0.35 0.18 -0.55 8.46 8.37 1r36A16 SER 355 HA -0.20 0.14 1.11 -0.75 4.49 4.79 1r36A16 SER 355 HB2 0.00 -0.07 -0.04 -0.04 3.95 3.80 1r36A16 SER 355 HB3 -0.06 0.10 0.07 -0.04 3.93 3.99 1r36A16 TRP 356 H -0.01 0.15 0.16 -0.55 7.97 7.72 1r36A16 TRP 356 HA 0.02 0.15 0.76 -0.75 4.62 4.80 1r36A16 TRP 356 HB2 -0.23 0.01 0.06 -0.04 3.23 3.03 1r36A16 TRP 356 HB3 -0.47 -0.02 0.12 -0.04 3.23 2.82 1r36A16 TRP 356 HD1 -0.09 0.08 0.06 -0.04 7.22 7.22 1r36A16 TRP 356 HE1 0.02 0.03 -0.20 -0.04 10.20 10.01 1r36A16 TRP 356 HE3 0.07 0.30 -0.15 -0.04 7.59 7.77 1r36A16 TRP 356 HZ2 0.26 -0.00 -0.09 -0.04 7.44 7.57 1r36A16 TRP 356 HZ3 1.03 -0.11 -0.18 -0.04 7.13 7.83 1r36A16 TRP 356 HH2 0.75 -0.04 -0.09 -0.04 7.19 7.77 1r36A16 THR 357 H 0.25 0.47 0.15 -0.55 8.28 8.59 1r36A16 THR 357 HA 0.07 0.18 0.55 -0.75 4.39 4.44 1r36A16 THR 357 HB 0.05 -0.02 0.06 -0.04 4.32 4.37 1r36A16 THR 357 HG23 0.04 0.00 -0.18 -0.04 1.22 1.03 1r36A16 GLY 358 H 0.12 0.05 -0.39 -0.55 8.43 7.66 1r36A16 GLY 358 HA2 0.07 0.08 0.19 -0.51 4.01 3.84 1r36A16 GLY 358 HA3 0.05 0.17 0.82 -0.51 4.01 4.53 1r36A16 ASP 359 H 0.05 0.23 -0.00 -0.55 8.40 8.13 1r36A16 ASP 359 HA 0.00 0.18 0.87 -0.75 4.63 4.94 1r36A16 ASP 359 HB2 -0.03 0.06 -0.10 -0.04 2.71 2.60 1r36A16 ASP 359 HB3 -0.01 0.03 -0.02 -0.04 2.70 2.67 1r36A16 GLY 360 H -0.16 -0.02 0.06 -0.55 8.43 7.76 1r36A16 GLY 360 HA2 -0.07 -0.02 0.37 -0.51 4.01 3.77 1r36A16 GLY 360 HA3 0.05 0.19 0.59 -0.51 4.01 4.34 1r36A16 TRP 361 H 0.34 0.17 0.11 -0.55 7.97 8.04 1r36A16 TRP 361 HA 0.16 0.15 0.76 -0.75 4.62 4.93 1r36A16 TRP 361 HB2 0.28 0.20 0.35 -0.04 3.23 4.02 1r36A16 TRP 361 HB3 0.64 -0.03 0.17 -0.04 3.23 3.97 1r36A16 TRP 361 HD1 0.03 0.05 0.12 -0.04 7.22 7.39 1r36A16 TRP 361 HE1 -0.05 -0.02 0.05 -0.04 10.20 10.13 1r36A16 TRP 361 HE3 0.12 0.04 -0.03 -0.04 7.59 7.68 1r36A16 TRP 361 HZ2 -0.06 0.31 -0.19 -0.04 7.44 7.46 1r36A16 TRP 361 HZ3 0.03 0.04 -0.08 -0.04 7.13 7.09 1r36A16 TRP 361 HH2 -0.03 0.01 -0.15 -0.04 7.19 6.99 1r36A16 GLU 362 H 0.65 0.41 0.10 -0.55 8.60 9.21 1r36A16 GLU 362 HA 0.40 0.07 0.75 -0.75 4.29 4.76 1r36A16 GLU 362 HB2 0.20 0.05 -0.07 -0.04 2.09 2.22 1r36A16 GLU 362 HB3 0.22 0.02 -0.15 -0.04 1.99 2.04 1r36A16 GLU 362 HG2 0.11 -0.05 -0.35 -0.04 2.34 2.00 1r36A16 GLU 362 HG3 0.03 0.06 -0.15 -0.04 2.34 2.24 1r36A16 PHE 363 H -0.17 0.76 0.34 -0.55 8.34 8.72 1r36A16 PHE 363 HA -0.04 0.20 0.93 -0.75 4.62 4.95 1r36A16 PHE 363 HB2 -0.49 0.08 -0.29 -0.04 3.15 2.41 1r36A16 PHE 363 HB3 -0.92 -0.05 -0.34 -0.04 3.06 1.71 1r36A16 PHE 363 HD2 -0.02 -0.03 -0.27 -0.04 7.28 6.91 1r36A16 PHE 363 HE2 -0.52 -0.03 -0.23 -0.04 7.38 6.56 1r36A16 PHE 363 HZ -0.19 -0.07 -0.19 -0.04 7.32 6.83 1r36A16 LYS 364 H -0.00 0.71 0.12 -0.55 8.42 8.69 1r36A16 LYS 364 HA -0.27 0.15 1.02 -0.75 4.32 4.47 1r36A16 LYS 364 HB2 -0.10 -0.12 -0.25 -0.04 1.87 1.36 1r36A16 LYS 364 HB3 -0.04 0.10 0.02 -0.04 1.79 1.83 1r36A16 LYS 364 HG2 -0.09 0.35 -0.11 -0.04 1.46 1.57 1r36A16 LYS 364 HG3 -0.05 -0.17 -0.10 -0.04 1.46 1.09 1r36A16 LYS 364 HD2 -0.03 -0.11 -0.80 -0.04 1.69 0.71 1r36A16 LYS 364 HD3 -0.02 0.00 -0.16 -0.04 1.68 1.46 1r36A16 LYS 364 HE2 -0.01 -0.05 -0.12 -0.04 2.99 2.77 1r36A16 LYS 364 HE3 -0.02 -0.06 -0.04 -0.04 2.99 2.83 1r36A16 LEU 365 H -0.13 0.43 0.26 -0.55 8.37 8.38 1r36A16 LEU 365 HA 0.08 0.31 0.78 -0.75 4.35 4.76 1r36A16 LEU 365 HB2 0.04 -0.10 0.04 -0.04 1.64 1.58 1r36A16 LEU 365 HB3 0.15 -0.02 0.07 -0.04 1.64 1.79 1r36A16 LEU 365 HG 0.21 0.11 0.09 -0.04 1.64 2.01 1r36A16 LEU 365 HD13 0.46 -0.05 -0.02 -0.04 0.93 1.28 1r36A16 LEU 365 HD23 0.35 -0.01 -0.08 -0.04 0.89 1.11 1r36A16 SER 366 H 0.09 0.49 0.19 -0.55 8.46 8.69 1r36A16 SER 366 HA -0.02 0.19 0.64 -0.75 4.49 4.55 1r36A16 SER 366 HB2 0.03 0.25 0.15 -0.04 3.95 4.34 1r36A16 SER 366 HB3 0.10 -0.15 0.14 -0.04 3.93 3.98 1r36A16 ASP 367 H 0.08 0.13 0.11 -0.55 8.40 8.17 1r36A16 ASP 367 HA -0.11 0.26 0.86 -0.75 4.63 4.89 1r36A16 ASP 367 HB2 -0.02 0.17 0.10 -0.04 2.71 2.93 1r36A16 ASP 367 HB3 -0.05 -0.08 0.30 -0.04 2.70 2.83 1r36A16 PRO 368 HA 0.05 0.11 0.25 -0.51 4.44 4.33 1r36A16 PRO 368 HB2 -0.47 -0.05 -0.07 -0.04 2.28 1.65 1r36A16 PRO 368 HB3 0.00 0.09 0.05 -0.04 2.02 2.12 1r36A16 PRO 368 HG2 -1.86 0.03 -0.09 -0.04 2.03 0.06 1r36A16 PRO 368 HG3 -0.31 0.35 -0.32 -0.04 2.03 1.72 1r36A16 PRO 368 HD2 -0.54 -0.01 0.05 -0.04 3.68 3.14 1r36A16 PRO 368 HD3 -0.28 0.59 -0.64 -0.04 3.65 3.29 1r36A16 ASP 369 H -0.15 0.21 -0.23 -0.55 8.40 7.68 1r36A16 ASP 369 HA 0.09 -0.04 0.71 -0.75 4.63 4.64 1r36A16 ASP 369 HB2 -0.03 0.04 0.12 -0.04 2.71 2.80 1r36A16 ASP 369 HB3 -0.02 0.06 0.04 -0.04 2.70 2.74 1r36A16 GLU 370 H -0.04 0.08 -0.13 -0.55 8.60 7.96 1r36A16 GLU 370 HA -0.02 0.09 0.54 -0.75 4.29 4.14 1r36A16 GLU 370 HB2 -0.07 -0.00 0.13 -0.04 2.09 2.11 1r36A16 GLU 370 HB3 -0.07 0.18 0.25 -0.04 1.99 2.31 1r36A16 GLU 370 HG2 -0.26 0.03 0.01 -0.04 2.34 2.08 1r36A16 GLU 370 HG3 -0.21 0.01 -0.36 -0.04 2.34 1.73 1r36A16 VAL 371 H 0.03 0.66 0.04 -0.55 8.24 8.42 1r36A16 VAL 371 HA 0.14 0.05 0.37 -0.75 4.13 3.93 1r36A16 VAL 371 HB 0.18 -0.05 0.08 -0.04 2.12 2.29 1r36A16 VAL 371 HG13 0.30 -0.00 -0.12 -0.04 0.97 1.10 1r36A16 VAL 371 HG23 0.26 0.10 -0.01 -0.04 0.95 1.27 1r36A16 ALA 372 H 0.14 0.48 -0.39 -0.55 8.40 8.08 1r36A16 ALA 372 HA 0.21 -0.04 0.45 -0.75 4.34 4.21 1r36A16 ALA 372 HB3 0.15 0.05 -0.23 -0.04 1.41 1.34 1r36A16 ARG 373 H 0.07 0.55 -0.06 -0.55 8.46 8.47 1r36A16 ARG 373 HA 0.02 -0.08 0.44 -0.75 4.34 3.96 1r36A16 ARG 373 HB2 0.01 0.07 0.20 -0.04 1.90 2.15 1r36A16 ARG 373 HB3 0.00 -0.00 0.16 -0.04 1.80 1.92 1r36A16 ARG 373 HG2 0.01 -0.02 0.12 -0.04 1.67 1.74 1r36A16 ARG 373 HG3 0.03 0.46 0.28 -0.04 1.67 2.40 1r36A16 ARG 373 HD2 -0.01 -0.09 0.05 -0.04 3.22 3.13 1r36A16 ARG 373 HD3 -0.00 0.03 0.05 -0.04 3.22 3.25 1r36A16 ARG 374 H 0.08 0.79 -0.10 -0.55 8.46 8.68 1r36A16 ARG 374 HA 0.12 -0.00 0.46 -0.75 4.34 4.16 1r36A16 ARG 374 HB2 0.33 0.41 0.20 -0.04 1.90 2.80 1r36A16 ARG 374 HB3 0.65 -0.08 0.00 -0.04 1.80 2.33 1r36A16 ARG 374 HG2 0.06 0.32 -0.01 -0.04 1.67 2.00 1r36A16 ARG 374 HG3 0.18 -0.06 0.00 -0.04 1.67 1.76 1r36A16 ARG 374 HD2 -0.21 -0.02 -0.04 -0.04 3.22 2.91 1r36A16 ARG 374 HD3 0.17 -0.03 0.02 -0.04 3.22 3.34 1r36A16 TRP 375 H 0.22 0.56 -0.16 -0.55 7.97 8.04 1r36A16 TRP 375 HA -0.68 -0.01 0.32 -0.75 4.62 3.49 1r36A16 TRP 375 HB2 -0.08 -0.03 0.11 -0.04 3.23 3.19 1r36A16 TRP 375 HB3 -0.07 0.12 0.10 -0.04 3.23 3.35 1r36A16 TRP 375 HD1 -0.00 -0.01 -0.03 -0.04 7.22 7.13 1r36A16 TRP 375 HE1 0.03 -0.01 0.00 -0.04 10.20 10.18 1r36A16 TRP 375 HE3 -0.98 0.02 -0.02 -0.04 7.59 6.57 1r36A16 TRP 375 HZ2 -0.02 0.04 -0.02 -0.04 7.44 7.39 1r36A16 TRP 375 HZ3 -0.23 -0.03 -0.15 -0.04 7.13 6.68 1r36A16 TRP 375 HH2 -0.09 0.26 -0.44 -0.04 7.19 6.87 1r36A16 GLY 376 H 0.01 0.42 -0.30 -0.55 8.43 8.01 1r36A16 GLY 376 HA2 -0.31 0.04 0.38 -0.51 4.01 3.61 1r36A16 GLY 376 HA3 -0.11 0.32 0.28 -0.51 4.01 3.99 1r36A16 LYS 377 H -0.08 0.90 -0.09 -0.55 8.42 8.60 1r36A16 LYS 377 HA -0.08 -0.05 0.32 -0.75 4.32 3.75 1r36A16 LYS 377 HB2 -0.01 0.17 0.17 -0.04 1.87 2.15 1r36A16 LYS 377 HB3 -0.01 -0.05 0.00 -0.04 1.79 1.69 1r36A16 LYS 377 HG2 -0.02 0.17 0.00 -0.04 1.46 1.57 1r36A16 LYS 377 HG3 0.00 -0.04 -0.02 -0.04 1.46 1.36 1r36A16 LYS 377 HD2 -0.04 -0.07 -0.02 -0.04 1.69 1.52 1r36A16 LYS 377 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.60 1r36A16 LYS 377 HE2 -0.02 0.02 0.04 -0.04 2.99 2.99 1r36A16 LYS 377 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 1r36A16 ARG 378 H -0.24 0.38 -0.44 -0.55 8.46 7.61 1r36A16 ARG 378 HA -0.12 0.09 0.64 -0.75 4.34 4.19 1r36A16 ARG 378 HB2 -0.42 0.11 0.04 -0.04 1.90 1.59 1r36A16 ARG 378 HB3 -0.16 -0.02 0.06 -0.04 1.80 1.64 1r36A16 ARG 378 HG2 -0.03 0.05 -0.05 -0.04 1.67 1.60 1r36A16 ARG 378 HG3 -0.03 -0.09 -0.04 -0.04 1.67 1.47 1r36A16 ARG 378 HD2 0.22 -0.05 -0.04 -0.04 3.22 3.31 1r36A16 ARG 378 HD3 0.13 -0.05 -0.02 -0.04 3.22 3.24 1r36A16 LYS 379 H -0.37 0.29 -0.61 -0.55 8.42 7.17 1r36A16 LYS 379 HA -0.30 0.19 0.85 -0.75 4.32 4.31 1r36A16 LYS 379 HB2 -0.66 0.03 0.11 -0.04 1.87 1.31 1r36A16 LYS 379 HB3 -0.39 -0.06 0.20 -0.04 1.79 1.49 1r36A16 LYS 379 HG2 -0.50 0.06 0.04 -0.04 1.46 1.01 1r36A16 LYS 379 HG3 -1.25 0.01 -0.26 -0.04 1.46 -0.08 1r36A16 LYS 379 HD2 -1.39 -0.08 -0.03 -0.04 1.69 0.16 1r36A16 LYS 379 HD3 -0.46 -0.06 0.02 -0.04 1.68 1.14 1r36A16 LYS 379 HE2 -0.25 0.03 0.04 -0.04 2.99 2.77 1r36A16 LYS 379 HE3 -0.51 0.11 0.01 -0.04 2.99 2.56 1r36A16 ASN 380 H -0.17 0.21 -0.31 -0.55 8.53 7.72 1r36A16 ASN 380 HA -0.10 0.01 0.28 -0.75 4.76 4.20 1r36A16 ASN 380 HB2 -0.07 -0.04 0.12 -0.04 2.88 2.85 1r36A16 ASN 380 HB3 -0.09 0.00 -0.08 -0.04 2.79 2.57 1r36A16 ASN 380 HD21 -0.09 -0.11 -0.04 -0.04 7.03 6.75 1r36A16 ASN 380 HD22 -0.13 0.80 -0.14 -0.04 7.74 8.23 1r36A16 LYS 381 H -0.16 0.83 -0.40 -0.55 8.42 8.14 1r36A16 LYS 381 HA -0.08 0.16 0.80 -0.75 4.32 4.46 1r36A16 LYS 381 HB2 -0.16 -0.05 0.09 -0.04 1.87 1.72 1r36A16 LYS 381 HB3 -0.08 -0.12 0.02 -0.04 1.79 1.57 1r36A16 LYS 381 HG2 -0.09 -0.06 -0.03 -0.04 1.46 1.24 1r36A16 LYS 381 HG3 -0.13 0.29 -0.38 -0.04 1.46 1.20 1r36A16 LYS 381 HD2 -0.22 0.01 -0.00 -0.04 1.69 1.44 1r36A16 LYS 381 HD3 -0.11 -0.13 -0.02 -0.04 1.68 1.38 1r36A16 LYS 381 HE2 -0.14 -0.06 0.01 -0.04 2.99 2.76 1r36A16 LYS 381 HE3 -0.09 -0.07 -0.01 -0.04 2.99 2.78 1r36A16 PRO 382 HA -0.04 0.11 0.18 -0.51 4.44 4.18 1r36A16 PRO 382 HB2 -0.02 0.03 -0.07 -0.04 2.28 2.17 1r36A16 PRO 382 HB3 -0.03 0.05 0.04 -0.04 2.02 2.04 1r36A16 PRO 382 HG2 -0.03 0.06 -0.02 -0.04 2.03 1.99 1r36A16 PRO 382 HG3 -0.04 0.06 -0.07 -0.04 2.03 1.94 1r36A16 PRO 382 HD2 -0.04 0.07 0.03 -0.04 3.68 3.70 1r36A16 PRO 382 HD3 -0.06 0.29 -0.50 -0.04 3.65 3.34 1r36A16 LYS 383 H -0.03 0.16 -0.42 -0.55 8.42 7.57 1r36A16 LYS 383 HA -0.00 0.20 0.69 -0.75 4.32 4.45 1r36A16 LYS 383 HB2 -0.02 0.02 0.04 -0.04 1.87 1.88 1r36A16 LYS 383 HB3 -0.00 -0.04 0.15 -0.04 1.79 1.86 1r36A16 LYS 383 HG2 -0.01 0.01 -0.00 -0.04 1.46 1.41 1r36A16 LYS 383 HG3 -0.01 0.04 -0.07 -0.04 1.46 1.38 1r36A16 LYS 383 HD2 -0.02 -0.12 -0.12 -0.04 1.69 1.40 1r36A16 LYS 383 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.63 1r36A16 LYS 383 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.87 1r36A16 LYS 383 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.92 1r36A16 MET 384 H -0.01 0.26 -0.92 -0.55 8.47 7.25 1r36A16 MET 384 HA 0.01 0.00 0.60 -0.75 4.52 4.38 1r36A16 MET 384 HB2 -0.03 0.30 0.10 -0.04 2.15 2.48 1r36A16 MET 384 HB3 0.04 -0.10 -0.64 -0.04 2.03 1.28 1r36A16 MET 384 HG2 0.11 0.21 -0.12 -0.04 2.63 2.79 1r36A16 MET 384 HG3 0.08 -0.11 -0.26 -0.04 2.56 2.23 1r36A16 MET 384 HE3 0.16 -0.02 -0.32 -0.04 2.10 1.88 1r36A16 ASN 385 H 0.03 0.19 0.20 -0.55 8.53 8.40 1r36A16 ASN 385 HA 0.08 0.31 0.87 -0.75 4.76 5.26 1r36A16 ASN 385 HB2 0.08 -0.02 0.16 -0.04 2.88 3.06 1r36A16 ASN 385 HB3 0.04 0.20 0.05 -0.04 2.79 3.03 1r36A16 ASN 385 HD21 0.02 0.25 0.14 -0.04 7.03 7.40 1r36A16 ASN 385 HD22 0.01 0.05 -0.00 -0.04 7.74 7.76 1r36A16 TYR 386 H 0.22 0.22 0.18 -0.55 8.29 8.36 1r36A16 TYR 386 HA 0.13 0.17 0.33 -0.75 4.56 4.45 1r36A16 TYR 386 HB2 0.16 0.04 -0.06 -0.04 3.06 3.15 1r36A16 TYR 386 HB3 0.18 -0.00 0.10 -0.04 2.98 3.22 1r36A16 TYR 386 HD2 0.28 0.02 -0.04 -0.04 7.15 7.37 1r36A16 TYR 386 HE2 0.26 0.04 -0.07 -0.04 6.85 7.04 1r36A16 GLU 387 H 0.06 0.09 -0.40 -0.55 8.60 7.81 1r36A16 GLU 387 HA -0.36 0.11 0.44 -0.75 4.29 3.73 1r36A16 GLU 387 HB2 -0.01 0.04 -0.00 -0.04 2.09 2.08 1r36A16 GLU 387 HB3 -0.06 0.08 0.06 -0.04 1.99 2.03 1r36A16 GLU 387 HG2 -0.01 0.05 -0.05 -0.04 2.34 2.29 1r36A16 GLU 387 HG3 0.13 -0.13 0.01 -0.04 2.34 2.31 1r36A16 LYS 388 H 0.00 0.23 -0.18 -0.55 8.42 7.92 1r36A16 LYS 388 HA -0.01 0.16 0.78 -0.75 4.32 4.49 1r36A16 LYS 388 HB2 0.03 0.01 0.22 -0.04 1.87 2.08 1r36A16 LYS 388 HB3 0.01 0.08 0.02 -0.04 1.79 1.86 1r36A16 LYS 388 HG2 -0.01 0.06 0.07 -0.04 1.46 1.54 1r36A16 LYS 388 HG3 0.00 -0.08 0.07 -0.04 1.46 1.41 1r36A16 LYS 388 HD2 0.00 -0.08 0.29 -0.04 1.69 1.86 1r36A16 LYS 388 HD3 -0.02 0.05 0.01 -0.04 1.68 1.67 1r36A16 LYS 388 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 1r36A16 LYS 388 HE3 -0.00 -0.06 0.05 -0.04 2.99 2.95 1r36A16 LEU 389 H 0.04 0.54 -0.12 -0.55 8.37 8.28 1r36A16 LEU 389 HA 0.18 0.09 0.45 -0.75 4.35 4.32 1r36A16 LEU 389 HB2 0.17 0.00 0.04 -0.04 1.64 1.81 1r36A16 LEU 389 HB3 0.11 0.18 0.18 -0.04 1.64 2.07 1r36A16 LEU 389 HG 0.05 -0.03 -0.26 -0.04 1.64 1.35 1r36A16 LEU 389 HD13 0.13 -0.01 -0.00 -0.04 0.93 1.01 1r36A16 LEU 389 HD23 0.30 0.00 -0.11 -0.04 0.89 1.05 1r36A16 SER 390 H -0.20 0.53 -0.05 -0.55 8.46 8.20 1r36A16 SER 390 HA -0.17 0.02 0.30 -0.75 4.49 3.88 1r36A16 SER 390 HB2 -0.30 -0.02 0.03 -0.04 3.95 3.63 1r36A16 SER 390 HB3 -0.93 0.12 0.08 -0.04 3.93 3.16 1r36A16 ARG 391 H -0.07 0.30 -0.53 -0.55 8.46 7.61 1r36A16 ARG 391 HA -0.03 0.06 0.56 -0.75 4.34 4.18 1r36A16 ARG 391 HB2 -0.03 0.12 0.19 -0.04 1.90 2.14 1r36A16 ARG 391 HB3 -0.00 0.17 0.14 -0.04 1.80 2.07 1r36A16 ARG 391 HG2 0.01 -0.01 -0.12 -0.04 1.67 1.51 1r36A16 ARG 391 HG3 -0.01 -0.03 0.07 -0.04 1.67 1.67 1r36A16 ARG 391 HD2 -0.01 -0.01 0.04 -0.04 3.22 3.20 1r36A16 ARG 391 HD3 -0.01 0.02 0.02 -0.04 3.22 3.22 1r36A16 GLY 392 H 0.05 0.44 -0.26 -0.55 8.43 8.12 1r36A16 GLY 392 HA2 0.03 0.07 0.56 -0.51 4.01 4.16 1r36A16 GLY 392 HA3 0.18 0.09 0.35 -0.51 4.01 4.12 1r36A16 LEU 393 H 0.05 0.66 -0.12 -0.55 8.37 8.42 1r36A16 LEU 393 HA 0.27 -0.03 0.35 -0.75 4.35 4.17 1r36A16 LEU 393 HB2 -0.09 0.10 0.17 -0.04 1.64 1.78 1r36A16 LEU 393 HB3 -0.10 -0.07 -0.04 -0.04 1.64 1.39 1r36A16 LEU 393 HG -0.08 0.15 -0.10 -0.04 1.64 1.57 1r36A16 LEU 393 HD13 -0.52 -0.02 -0.20 -0.04 0.93 0.15 1r36A16 LEU 393 HD23 -0.31 -0.02 -0.12 -0.04 0.89 0.39 1r36A16 ARG 394 H 0.03 0.39 -0.52 -0.55 8.46 7.82 1r36A16 ARG 394 HA 0.09 0.03 0.63 -0.75 4.34 4.34 1r36A16 ARG 394 HB2 0.01 0.21 0.21 -0.04 1.90 2.28 1r36A16 ARG 394 HB3 0.01 -0.04 0.08 -0.04 1.80 1.80 1r36A16 ARG 394 HG2 -0.17 -0.07 0.05 -0.04 1.67 1.44 1r36A16 ARG 394 HG3 -0.08 0.37 0.10 -0.04 1.67 2.02 1r36A16 ARG 394 HD2 -0.05 -0.00 0.03 -0.04 3.22 3.16 1r36A16 ARG 394 HD3 -0.09 -0.01 0.03 -0.04 3.22 3.11 1r36A16 TYR 395 H 0.10 0.40 -0.22 -0.55 8.29 8.02 1r36A16 TYR 395 HA -0.06 0.06 0.53 -0.75 4.56 4.34 1r36A16 TYR 395 HB2 -0.14 0.01 0.17 -0.04 3.06 3.07 1r36A16 TYR 395 HB3 -0.38 0.25 0.28 -0.04 2.98 3.09 1r36A16 TYR 395 HD2 -0.83 0.00 -0.16 -0.04 7.15 6.12 1r36A16 TYR 395 HE2 0.09 -0.01 -0.03 -0.04 6.85 6.86 1r36A16 TYR 396 H 0.16 0.30 -0.45 -0.55 8.29 7.75 1r36A16 TYR 396 HA 0.09 0.14 0.55 -0.75 4.56 4.59 1r36A16 TYR 396 HB2 0.15 0.12 0.06 -0.04 3.06 3.35 1r36A16 TYR 396 HB3 0.03 -0.12 0.05 -0.04 2.98 2.91 1r36A16 TYR 396 HD2 0.32 0.03 -0.11 -0.04 7.15 7.35 1r36A16 TYR 396 HE2 0.41 0.03 -0.04 -0.04 6.85 7.21 1r36A16 TYR 397 H 0.26 0.28 -0.16 -0.55 8.29 8.12 1r36A16 TYR 397 HA 0.14 0.25 0.74 -0.75 4.56 4.93 1r36A16 TYR 397 HB2 0.01 0.03 0.27 -0.04 3.06 3.33 1r36A16 TYR 397 HB3 -0.00 0.05 0.38 -0.04 2.98 3.36 1r36A16 TYR 397 HD2 -0.20 0.03 0.10 -0.04 7.15 7.04 1r36A16 TYR 397 HE2 -0.47 -0.01 0.00 -0.04 6.85 6.33 1r36A16 ASP 398 H 0.09 0.54 -0.15 -0.55 8.40 8.33 1r36A16 ASP 398 HA -0.21 0.07 0.48 -0.75 4.63 4.22 1r36A16 ASP 398 HB2 -0.14 0.17 0.12 -0.04 2.71 2.82 1r36A16 ASP 398 HB3 -0.10 -0.02 0.04 -0.04 2.70 2.58 1r36A16 LYS 399 H -0.07 0.13 -0.40 -0.55 8.42 7.52 1r36A16 LYS 399 HA -0.09 0.10 0.46 -0.75 4.32 4.03 1r36A16 LYS 399 HB2 0.04 -0.04 0.05 -0.04 1.87 1.87 1r36A16 LYS 399 HB3 -0.02 -0.02 0.09 -0.04 1.79 1.80 1r36A16 LYS 399 HG2 -0.27 0.46 0.29 -0.04 1.46 1.89 1r36A16 LYS 399 HG3 0.10 -0.13 -0.01 -0.04 1.46 1.38 1r36A16 LYS 399 HD2 -0.03 -0.05 0.00 -0.04 1.69 1.57 1r36A16 LYS 399 HD3 -0.15 0.02 -0.02 -0.04 1.68 1.48 1r36A16 LYS 399 HE2 -1.48 -0.05 -0.01 -0.04 2.99 1.41 1r36A16 LYS 399 HE3 -0.33 -0.03 -0.01 -0.04 2.99 2.58 1r36A16 ASN 400 H -0.09 0.14 -1.11 -0.55 8.53 6.92 1r36A16 ASN 400 HA -0.06 0.11 0.21 -0.75 4.76 4.27 1r36A16 ASN 400 HB2 -0.09 0.15 -0.17 -0.04 2.88 2.73 1r36A16 ASN 400 HB3 -0.10 -0.02 0.15 -0.04 2.79 2.78 1r36A16 ASN 400 HD21 -0.09 0.05 -0.23 -0.04 7.03 6.72 1r36A16 ASN 400 HD22 -0.10 -0.07 -0.02 -0.04 7.74 7.51 1r36A16 ILE 401 H -0.00 0.71 0.01 -0.55 8.25 8.43 1r36A16 ILE 401 HA -0.13 0.11 0.80 -0.75 4.18 4.20 1r36A16 ILE 401 HB -0.17 -0.07 -0.00 -0.04 1.89 1.60 1r36A16 ILE 401 HG12 -0.36 0.13 -0.31 -0.04 1.49 0.90 1r36A16 ILE 401 HG13 -0.10 0.07 -0.23 -0.04 1.21 0.91 1r36A16 ILE 401 HG23 -0.82 -0.03 -0.08 -0.04 0.93 -0.04 1r36A16 ILE 401 HD13 -0.61 -0.02 -0.06 -0.04 0.88 0.14 1r36A16 ILE 402 H 0.12 0.28 -0.15 -0.55 8.25 7.96 1r36A16 ILE 402 HA 0.04 0.29 0.90 -0.75 4.18 4.66 1r36A16 ILE 402 HB 0.15 -0.02 -0.02 -0.04 1.89 1.96 1r36A16 ILE 402 HG12 0.04 -0.01 -0.18 -0.04 1.49 1.30 1r36A16 ILE 402 HG13 -0.20 0.10 -0.25 -0.04 1.21 0.82 1r36A16 ILE 402 HG23 -0.01 -0.02 -0.33 -0.04 0.93 0.52 1r36A16 ILE 402 HD13 0.06 -0.05 -0.30 -0.04 0.88 0.55 1r36A16 HIS 403 H 0.19 0.58 0.23 -0.55 8.41 8.86 1r36A16 HIS 403 HA 0.26 0.17 0.85 -0.75 4.63 5.16 1r36A16 HIS 403 HB2 0.10 0.01 0.16 -0.04 3.26 3.49 1r36A16 HIS 403 HB3 0.13 0.04 -0.06 -0.04 3.20 3.27 1r36A16 HIS 403 HD2 0.12 -0.01 -0.02 -0.04 6.97 7.01 1r36A16 HIS 403 HE1 -0.27 0.09 0.01 -0.04 7.75 7.53 1r36A16 LYS 404 H 0.09 0.20 -0.03 -0.55 8.42 8.12 1r36A16 LYS 404 HA 0.40 0.05 0.51 -0.75 4.32 4.52 1r36A16 LYS 404 HB2 -0.02 0.01 0.16 -0.04 1.87 1.98 1r36A16 LYS 404 HB3 0.13 -0.00 -0.01 -0.04 1.79 1.87 1r36A16 LYS 404 HG2 0.23 0.01 -0.05 -0.04 1.46 1.60 1r36A16 LYS 404 HG3 -0.02 -0.01 -0.06 -0.04 1.46 1.33 1r36A16 LYS 404 HD2 -0.10 -0.05 0.02 -0.04 1.69 1.52 1r36A16 LYS 404 HD3 -0.09 0.04 -0.01 -0.04 1.68 1.58 1r36A16 LYS 404 HE2 0.05 0.01 -0.02 -0.04 2.99 2.99 1r36A16 LYS 404 HE3 0.17 -0.02 -0.05 -0.04 2.99 3.05 1r36A16 THR 405 H 0.09 0.48 0.49 -0.55 8.28 8.80 1r36A16 THR 405 HA 0.03 0.07 0.81 -0.75 4.39 4.54 1r36A16 THR 405 HB -0.04 0.08 0.15 -0.04 4.32 4.46 1r36A16 THR 405 HG23 0.00 -0.01 -0.03 -0.04 1.22 1.15 1r36A16 ALA 406 H -0.01 0.23 0.09 -0.55 8.40 8.17 1r36A16 ALA 406 HA -0.11 0.10 0.47 -0.75 4.34 4.05 1r36A16 ALA 406 HB3 -0.05 -0.01 0.10 -0.04 1.41 1.41 1r36A16 GLY 407 H -0.10 0.12 0.12 -0.55 8.43 8.02 1r36A16 GLY 407 HA2 -0.05 -0.01 0.40 -0.51 4.01 3.84 1r36A16 GLY 407 HA3 -0.04 0.15 0.67 -0.51 4.01 4.28 1r36A16 LYS 408 H -0.08 0.37 -0.91 -0.55 8.42 7.25 1r36A16 LYS 408 HA -0.05 0.17 0.76 -0.75 4.32 4.44 1r36A16 LYS 408 HB2 -0.10 0.06 -0.04 -0.04 1.87 1.75 1r36A16 LYS 408 HB3 -0.06 0.00 0.02 -0.04 1.79 1.72 1r36A16 LYS 408 HG2 -0.03 -0.00 -0.07 -0.04 1.46 1.32 1r36A16 LYS 408 HG3 -0.04 0.09 -0.09 -0.04 1.46 1.38 1r36A16 LYS 408 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.56 1r36A16 LYS 408 HD3 -0.05 0.03 -0.04 -0.04 1.68 1.57 1r36A16 LYS 408 HE2 -0.04 0.01 -0.07 -0.04 2.99 2.85 1r36A16 LYS 408 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.89 1r36A16 ARG 409 H -0.04 0.19 0.04 -0.55 8.46 8.10 1r36A16 ARG 409 HA -0.02 0.03 0.45 -0.75 4.34 4.04 1r36A16 ARG 409 HB2 0.01 0.02 0.19 -0.04 1.90 2.08 1r36A16 ARG 409 HB3 0.09 0.11 0.14 -0.04 1.80 2.10 1r36A16 ARG 409 HG2 0.04 -0.03 -0.01 -0.04 1.67 1.62 1r36A16 ARG 409 HG3 0.01 0.01 0.05 -0.04 1.67 1.70 1r36A16 ARG 409 HD2 0.09 0.01 0.04 -0.04 3.22 3.32 1r36A16 ARG 409 HD3 0.04 -0.03 0.03 -0.04 3.22 3.22 1r36A16 TYR 410 H -0.34 0.42 0.29 -0.55 8.29 8.12 1r36A16 TYR 410 HA -0.32 -0.03 0.27 -0.75 4.56 3.73 1r36A16 TYR 410 HB2 -0.22 0.37 -0.09 -0.04 3.06 3.08 1r36A16 TYR 410 HB3 -0.24 -0.11 0.14 -0.04 2.98 2.73 1r36A16 TYR 410 HD2 -0.62 -0.02 -0.16 -0.04 7.15 6.30 1r36A16 TYR 410 HE2 -0.69 -0.02 -0.03 -0.04 6.85 6.06 1r36A16 VAL 411 H -0.30 0.21 -0.19 -0.55 8.24 7.41 1r36A16 VAL 411 HA -0.52 0.29 1.01 -0.75 4.13 4.16 1r36A16 VAL 411 HB -0.16 0.07 0.06 -0.04 2.12 2.05 1r36A16 VAL 411 HG13 -0.14 0.01 -0.23 -0.04 0.97 0.57 1r36A16 VAL 411 HG23 -0.12 -0.01 -0.27 -0.04 0.95 0.50 1r36A16 TYR 412 H -0.89 0.66 0.33 -0.55 8.29 7.84 1r36A16 TYR 412 HA -0.19 0.18 1.06 -0.75 4.56 4.85 1r36A16 TYR 412 HB2 -1.23 -0.02 -0.07 -0.04 3.06 1.70 1r36A16 TYR 412 HB3 -0.23 -0.05 -0.13 -0.04 2.98 2.52 1r36A16 TYR 412 HD2 -0.20 -0.03 -0.14 -0.04 7.15 6.74 1r36A16 TYR 412 HE2 0.23 -0.03 -0.13 -0.04 6.85 6.88 1r36A16 ARG 413 H 0.04 0.47 0.29 -0.55 8.46 8.71 1r36A16 ARG 413 HA 0.13 0.11 1.12 -0.75 4.34 4.95 1r36A16 ARG 413 HB2 0.07 -0.00 -0.01 -0.04 1.90 1.92 1r36A16 ARG 413 HB3 0.09 -0.03 0.13 -0.04 1.80 1.95 1r36A16 ARG 413 HG2 0.16 0.01 -0.30 -0.04 1.67 1.50 1r36A16 ARG 413 HG3 0.22 0.22 0.12 -0.04 1.67 2.18 1r36A16 ARG 413 HD2 0.08 -0.03 -0.06 -0.04 3.22 3.16 1r36A16 ARG 413 HD3 0.11 -0.01 -0.08 -0.04 3.22 3.20 1r36A16 PHE 414 H 0.52 0.45 0.06 -0.55 8.34 8.81 1r36A16 PHE 414 HA 0.15 0.38 0.82 -0.75 4.62 5.22 1r36A16 PHE 414 HB2 0.54 -0.08 0.23 -0.04 3.15 3.80 1r36A16 PHE 414 HB3 -0.09 0.09 0.22 -0.04 3.06 3.25 1r36A16 PHE 414 HD2 0.56 0.04 -0.05 -0.04 7.28 7.79 1r36A16 PHE 414 HE2 0.02 -0.03 -0.13 -0.04 7.38 7.20 1r36A16 PHE 414 HZ -0.02 0.02 -0.05 -0.04 7.32 7.23 1r36A16 VAL 415 H 0.07 0.41 0.15 -0.55 8.24 8.32 1r36A16 VAL 415 HA -0.02 0.06 0.49 -0.75 4.13 3.90 1r36A16 VAL 415 HB -0.29 0.01 0.03 -0.04 2.12 1.83 1r36A16 VAL 415 HG13 -0.56 0.01 -0.07 -0.04 0.97 0.31 1r36A16 VAL 415 HG23 -0.12 0.05 -0.71 -0.04 0.95 0.13 1r36A16 SER 416 H 0.03 0.02 -0.42 -0.55 8.46 7.54 1r36A16 SER 416 HA -0.13 0.22 0.94 -0.75 4.49 4.77 1r36A16 SER 416 HB2 -0.21 0.33 0.18 -0.04 3.95 4.21 1r36A16 SER 416 HB3 -0.27 -0.14 0.10 -0.04 3.93 3.58 1r36A16 ASP 417 H -0.15 0.25 0.10 -0.55 8.40 8.06 1r36A16 ASP 417 HA -0.21 0.14 0.69 -0.75 4.63 4.50 1r36A16 ASP 417 HB2 -0.03 -0.07 0.13 -0.04 2.71 2.70 1r36A16 ASP 417 HB3 -0.04 0.12 0.11 -0.04 2.70 2.85 1r36A16 LEU 418 H -0.97 0.51 0.19 -0.55 8.37 7.54 1r36A16 LEU 418 HA -0.39 0.05 0.37 -0.75 4.35 3.63 1r36A16 LEU 418 HB2 -2.59 0.07 0.08 -0.04 1.64 -0.85 1r36A16 LEU 418 HB3 -0.75 -0.03 0.10 -0.04 1.64 0.92 1r36A16 LEU 418 HG -1.12 0.16 0.00 -0.04 1.64 0.63 1r36A16 LEU 418 HD13 -1.20 0.00 -0.04 -0.04 0.93 -0.35 1r36A16 LEU 418 HD23 -0.44 -0.01 -0.09 -0.04 0.89 0.30 1r36A16 GLN 419 H -0.07 0.09 -0.53 -0.55 8.47 7.40 1r36A16 GLN 419 HA 0.20 0.11 0.39 -0.75 4.36 4.30 1r36A16 GLN 419 HB2 0.30 -0.01 0.03 -0.04 2.15 2.42 1r36A16 GLN 419 HB3 0.10 0.03 -0.07 -0.04 2.02 2.03 1r36A16 GLN 419 HG2 0.07 0.03 -0.04 -0.04 2.40 2.41 1r36A16 GLN 419 HG3 0.13 0.09 -0.39 -0.04 2.39 2.18 1r36A16 GLN 419 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 1r36A16 GLN 419 HE22 0.03 0.06 -0.02 -0.04 7.69 7.72 1r36A16 SER 420 H -0.05 0.42 -0.31 -0.55 8.46 7.96 1r36A16 SER 420 HA 0.01 0.16 0.63 -0.75 4.49 4.54 1r36A16 SER 420 HB2 -0.02 -0.03 0.09 -0.04 3.95 3.95 1r36A16 SER 420 HB3 -0.05 0.05 0.14 -0.04 3.93 4.03 1r36A16 LEU 421 H -0.05 0.07 -0.04 -0.55 8.37 7.81 1r36A16 LEU 421 HA 0.08 0.17 0.47 -0.75 4.35 4.32 1r36A16 LEU 421 HB2 0.04 0.03 0.04 -0.04 1.64 1.71 1r36A16 LEU 421 HB3 0.02 -0.06 0.09 -0.04 1.64 1.66 1r36A16 LEU 421 HG 0.17 0.04 0.03 -0.04 1.64 1.84 1r36A16 LEU 421 HD13 0.31 0.01 -0.04 -0.04 0.93 1.17 1r36A16 LEU 421 HD23 0.19 -0.01 -0.21 -0.04 0.89 0.81 1r36A16 LEU 422 H 0.04 0.55 0.00 -0.55 8.37 8.41 1r36A16 LEU 422 HA 0.16 0.08 0.70 -0.75 4.35 4.52 1r36A16 LEU 422 HB2 0.21 0.25 0.14 -0.04 1.64 2.20 1r36A16 LEU 422 HB3 0.45 -0.07 -0.03 -0.04 1.64 1.95 1r36A16 LEU 422 HG 0.08 -0.05 -0.05 -0.04 1.64 1.58 1r36A16 LEU 422 HD13 0.21 0.00 -0.06 -0.04 0.93 1.04 1r36A16 LEU 422 HD23 0.26 0.02 -0.08 -0.04 0.89 1.06 1r36A16 GLY 423 H 0.09 0.13 -0.18 -0.55 8.43 7.92 1r36A16 GLY 423 HA2 0.03 0.34 0.38 -0.51 4.01 4.25 1r36A16 GLY 423 HA3 -0.04 0.09 0.72 -0.51 4.01 4.27 1r36A16 TYR 424 H 0.20 -0.01 -0.64 -0.55 8.29 7.29 1r36A16 TYR 424 HA 0.02 0.08 0.46 -0.75 4.56 4.36 1r36A16 TYR 424 HB2 0.23 -0.07 -0.03 -0.04 3.06 3.15 1r36A16 TYR 424 HB3 0.00 0.03 -0.14 -0.04 2.98 2.84 1r36A16 TYR 424 HD2 0.04 -0.06 -0.09 -0.04 7.15 6.99 1r36A16 TYR 424 HE2 -0.05 0.08 -0.09 -0.04 6.85 6.75 1r36A16 THR 425 H 0.05 0.17 0.18 -0.55 8.28 8.13 1r36A16 THR 425 HA 0.03 0.16 0.66 -0.75 4.39 4.49 1r36A16 THR 425 HB -0.11 -0.10 0.04 -0.04 4.32 4.11 1r36A16 THR 425 HG23 -0.01 0.06 0.06 -0.04 1.22 1.28 1r36A16 PRO 426 HA -1.77 0.12 0.17 -0.51 4.44 2.44 1r36A16 PRO 426 HB2 -0.49 -0.10 0.17 -0.04 2.28 1.82 1r36A16 PRO 426 HB3 -0.98 0.04 -0.07 -0.04 2.02 0.97 1r36A16 PRO 426 HG2 -0.15 0.08 0.12 -0.04 2.03 2.04 1r36A16 PRO 426 HG3 -0.40 0.07 0.10 -0.04 2.03 1.75 1r36A16 PRO 426 HD2 -0.14 0.11 0.20 -0.04 3.68 3.80 1r36A16 PRO 426 HD3 0.05 0.21 0.26 -0.04 3.65 4.13 1r36A16 GLU 427 H -0.41 0.11 -0.03 -0.55 8.60 7.73 1r36A16 GLU 427 HA -0.38 0.17 0.43 -0.75 4.29 3.75 1r36A16 GLU 427 HB2 -0.18 -0.01 0.13 -0.04 2.09 1.98 1r36A16 GLU 427 HB3 -0.19 -0.07 0.11 -0.04 1.99 1.80 1r36A16 GLU 427 HG2 -0.13 0.04 -0.24 -0.04 2.34 1.97 1r36A16 GLU 427 HG3 -0.12 0.06 -0.00 -0.04 2.34 2.23 1r36A16 GLU 428 H -0.24 0.02 -0.21 -0.55 8.60 7.62 1r36A16 GLU 428 HA -0.13 0.07 0.32 -0.75 4.29 3.81 1r36A16 GLU 428 HB2 -0.08 -0.00 0.09 -0.04 2.09 2.06 1r36A16 GLU 428 HB3 -0.10 -0.00 0.12 -0.04 1.99 1.96 1r36A16 GLU 428 HG2 0.02 0.05 -0.31 -0.04 2.34 2.07 1r36A16 GLU 428 HG3 -0.02 0.03 0.01 -0.04 2.34 2.32 1r36A16 LEU 429 H -0.42 0.59 -0.30 -0.55 8.37 7.69 1r36A16 LEU 429 HA -0.25 0.03 0.27 -0.75 4.35 3.64 1r36A16 LEU 429 HB2 -0.34 0.03 -0.17 -0.04 1.64 1.12 1r36A16 LEU 429 HB3 -0.98 0.06 0.07 -0.04 1.64 0.74 1r36A16 LEU 429 HG -0.01 -0.06 -0.14 -0.04 1.64 1.39 1r36A16 LEU 429 HD13 -0.13 0.00 -0.21 -0.04 0.93 0.56 1r36A16 LEU 429 HD23 -0.57 -0.00 -0.04 -0.04 0.89 0.23 1r36A16 HIS 430 H -1.08 0.53 0.05 -0.55 8.41 7.37 1r36A16 HIS 430 HA -0.16 0.05 0.41 -0.75 4.63 4.18 1r36A16 HIS 430 HB2 -0.26 0.15 0.07 -0.04 3.26 3.19 1r36A16 HIS 430 HB3 -0.15 -0.09 0.12 -0.04 3.20 3.04 1r36A16 HIS 430 HD2 -0.38 0.30 -0.07 -0.04 6.97 6.77 1r36A16 HIS 430 HE1 -2.54 -0.13 -0.06 -0.04 7.75 4.98 1r36A16 ALA 431 H -0.21 0.41 -0.46 -0.55 8.40 7.60 1r36A16 ALA 431 HA -0.04 0.00 0.39 -0.75 4.34 3.94 1r36A16 ALA 431 HB3 -0.09 0.05 0.09 -0.04 1.41 1.42 1r36A16 MET 432 H -0.07 0.51 -0.19 -0.55 8.47 8.17 1r36A16 MET 432 HA -0.02 0.08 0.60 -0.75 4.52 4.42 1r36A16 MET 432 HB2 -0.06 0.10 0.13 -0.04 2.15 2.27 1r36A16 MET 432 HB3 -0.03 -0.03 0.17 -0.04 2.03 2.09 1r36A16 MET 432 HG2 -0.02 -0.04 0.04 -0.04 2.63 2.57 1r36A16 MET 432 HG3 -0.04 0.16 0.09 -0.04 2.56 2.73 1r36A16 MET 432 HE3 -0.06 0.01 -0.06 -0.04 2.10 1.95 1r36A16 LEU 433 H 0.01 0.27 -0.63 -0.55 8.37 7.48 1r36A16 LEU 433 HA 0.02 0.09 0.53 -0.75 4.35 4.24 1r36A16 LEU 433 HB2 0.18 0.00 0.11 -0.04 1.64 1.89 1r36A16 LEU 433 HB3 0.12 0.23 0.12 -0.04 1.64 2.07 1r36A16 LEU 433 HG 0.04 0.31 0.27 -0.04 1.64 2.22 1r36A16 LEU 433 HD13 0.42 -0.04 -0.32 -0.04 0.93 0.95 1r36A16 LEU 433 HD23 -0.01 -0.06 -0.11 -0.04 0.89 0.68 1r36A16 ASP 434 H 0.01 0.20 -0.45 -0.55 8.40 7.61 1r36A16 ASP 434 HA 0.01 0.04 0.29 -0.75 4.63 4.22 1r36A16 ASP 434 HB2 0.01 0.09 -0.09 -0.04 2.71 2.68 1r36A16 ASP 434 HB3 0.01 -0.04 0.20 -0.04 2.70 2.82 1r36A16 VAL 435 H 0.07 0.24 -0.13 -0.55 8.24 7.87 1r36A16 VAL 435 HA 0.08 0.07 0.22 -0.75 4.13 3.75 1r36A16 VAL 435 HB 0.13 -0.01 0.06 -0.04 2.12 2.26 1r36A16 VAL 435 HG13 0.16 -0.07 -0.27 -0.04 0.97 0.75 1r36A16 VAL 435 HG23 0.38 0.02 0.09 -0.04 0.95 1.40 1r36A16 LYS 436 H 0.03 0.24 0.18 -0.55 8.42 8.32 1r36A16 LYS 436 HA 0.03 0.17 0.87 -0.75 4.32 4.63 1r36A16 LYS 436 HB2 0.00 0.05 0.21 -0.04 1.87 2.09 1r36A16 LYS 436 HB3 0.01 -0.12 0.09 -0.04 1.79 1.73 1r36A16 LYS 436 HG2 0.01 -0.05 -0.05 -0.04 1.46 1.34 1r36A16 LYS 436 HG3 0.01 0.43 -0.22 -0.04 1.46 1.64 1r36A16 LYS 436 HD2 0.00 -0.10 0.03 -0.04 1.69 1.58 1r36A16 LYS 436 HD3 0.00 -0.05 0.01 -0.04 1.68 1.60 1r36A16 LYS 436 HE2 -0.00 -0.10 0.05 -0.04 2.99 2.89 1r36A16 LYS 436 HE3 0.00 0.21 0.10 -0.04 2.99 3.26 1r36A16 PRO 437 HA 0.02 0.20 0.29 -0.51 4.44 4.44 1r36A16 PRO 437 HB2 0.01 -0.05 -0.02 -0.04 2.28 2.19 1r36A16 PRO 437 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 1r36A16 PRO 437 HG2 0.02 -0.01 0.02 -0.04 2.03 2.02 1r36A16 PRO 437 HG3 0.04 0.11 -0.08 -0.04 2.03 2.06 1r36A16 PRO 437 HD2 0.02 0.05 0.13 -0.04 3.68 3.83 1r36A16 PRO 437 HD3 0.03 0.22 0.08 -0.04 3.65 3.94 1r36A16 ASP 438 H 0.01 -0.07 -1.10 -0.55 8.40 6.69 1r36A16 ASP 438 HA 0.00 -0.05 0.35 -0.75 4.63 4.18 1r36A16 ASP 438 HB2 0.00 -0.03 0.03 -0.04 2.71 2.68 1r36A16 ASP 438 HB3 -0.00 0.10 0.09 -0.04 2.70 2.84 1r36A16 ALA 439 H 0.00 0.09 0.19 -0.55 8.40 8.14 1r36A16 ALA 439 HA 0.00 0.30 0.84 -0.75 4.34 4.73 1r36A16 ALA 439 HB3 -0.00 0.01 0.16 -0.04 1.41 1.53 1r36A16 ASP 440 H 0.01 0.46 -0.06 -0.55 8.40 8.27 1r36A16 ASP 440 HA 0.02 0.08 0.24 -0.75 4.63 4.21 1r36A16 ASP 440 HB2 0.02 0.07 0.02 -0.04 2.71 2.78 1r36A16 ASP 440 HB3 0.05 -0.01 -0.01 -0.04 2.70 2.70