============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 2 0.900 -3.294 12.820 -10.228 -99.200 -91.000 TYR 24 0.840 -3.734 -4.296 11.864 -99.200 -91.000 TYR 38 0.840 10.824 7.147 2.182 -99.200 -91.000 PHE 62 1.000 -5.375 2.859 1.450 -99.200 -91.000 PHE 65 1.000 4.028 10.444 2.857 -99.200 -91.000 PHE 69 1.000 7.910 19.403 -3.436 -99.200 -91.000 PHE 83 1.000 5.660 -6.766 4.138 -99.200 -91.000 TYR 92 0.840 1.608 10.020 -5.617 -99.200 -91.000 TYR 98 0.840 -6.668 7.398 4.409 -99.200 -91.000 HIS 99 0.900 -10.288 11.842 4.498 -99.200 -91.000 PHE 103 1.000 -9.075 -0.811 0.565 -99.200 -91.000 TRP 104 1.040 -9.302 5.816 -7.329 -99.200 -91.000 TRP6 104 1.020 -11.644 6.059 -7.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1opiA1 GLY 372 HA2 0.06 -0.02 0.16 -0.51 4.01 3.69 1opiA1 GLY 372 HA3 0.08 -0.12 0.20 -0.51 4.01 3.65 1opiA1 HIS 373 H 0.05 0.09 -0.05 -0.55 8.41 7.95 1opiA1 HIS 373 HA -0.11 0.12 0.44 -0.75 4.63 4.33 1opiA1 HIS 373 HB2 -0.06 0.10 0.14 -0.04 3.26 3.41 1opiA1 HIS 373 HB3 -0.03 -0.08 -0.34 -0.04 3.20 2.70 1opiA1 HIS 373 HD2 -0.04 -0.05 -0.10 -0.04 6.97 6.74 1opiA1 HIS 373 HE1 -0.11 -0.01 -0.05 -0.04 7.75 7.53 1opiA1 PRO 374 HA -2.09 -0.02 0.46 -0.51 4.44 2.28 1opiA1 PRO 374 HB2 -0.38 0.03 -0.01 -0.04 2.28 1.88 1opiA1 PRO 374 HB3 -0.53 0.01 0.03 -0.04 2.02 1.50 1opiA1 PRO 374 HG2 -0.20 0.04 0.04 -0.04 2.03 1.87 1opiA1 PRO 374 HG3 -0.22 0.06 0.02 -0.04 2.03 1.85 1opiA1 PRO 374 HD2 -0.17 0.12 0.17 -0.04 3.68 3.76 1opiA1 PRO 374 HD3 -0.14 0.18 0.09 -0.04 3.65 3.75 1opiA1 THR 375 H -1.02 0.04 0.12 -0.55 8.28 6.88 1opiA1 THR 375 HA -0.33 0.26 0.94 -0.75 4.39 4.51 1opiA1 THR 375 HB -0.21 0.04 -0.06 -0.04 4.32 4.05 1opiA1 THR 375 HG23 -0.19 -0.01 -0.12 -0.04 1.22 0.86 1opiA1 GLU 376 H -0.05 0.17 0.20 -0.55 8.60 8.37 1opiA1 GLU 376 HA 0.01 -0.01 0.32 -0.75 4.29 3.85 1opiA1 GLU 376 HB2 -0.05 0.23 -0.14 -0.04 2.09 2.09 1opiA1 GLU 376 HB3 -0.05 -0.08 0.03 -0.04 1.99 1.85 1opiA1 GLU 376 HG2 -0.02 -0.02 0.00 -0.04 2.34 2.26 1opiA1 GLU 376 HG3 0.02 0.04 -0.17 -0.04 2.34 2.19 1opiA1 VAL 377 H -0.03 0.32 0.30 -0.55 8.24 8.28 1opiA1 VAL 377 HA 0.02 0.01 1.12 -0.75 4.13 4.52 1opiA1 VAL 377 HB -0.18 0.27 0.22 -0.04 2.12 2.40 1opiA1 VAL 377 HG13 -0.28 -0.05 -0.05 -0.04 0.97 0.55 1opiA1 VAL 377 HG23 -0.19 0.01 -0.27 -0.04 0.95 0.47 1opiA1 LEU 378 H -0.09 0.30 0.36 -0.55 8.37 8.39 1opiA1 LEU 378 HA -0.32 0.16 0.86 -0.75 4.35 4.30 1opiA1 LEU 378 HB2 -0.52 -0.05 0.18 -0.04 1.64 1.21 1opiA1 LEU 378 HB3 -0.22 0.00 -0.00 -0.04 1.64 1.38 1opiA1 LEU 378 HG -0.62 0.02 0.16 -0.04 1.64 1.16 1opiA1 LEU 378 HD13 -0.73 -0.05 0.08 -0.04 0.93 0.19 1opiA1 LEU 378 HD23 -0.31 0.03 0.09 -0.04 0.89 0.66 1opiA1 CYS 379 H -0.19 0.63 0.35 -0.55 8.50 8.74 1opiA1 CYS 379 HA 0.11 0.15 0.95 -0.75 4.58 5.04 1opiA1 CYS 379 HB2 -0.02 -0.02 -0.38 -0.04 2.97 2.50 1opiA1 CYS 379 HB3 -0.04 -0.17 -0.19 -0.04 2.97 2.53 1opiA1 LEU 380 H 0.09 0.56 0.31 -0.55 8.37 8.78 1opiA1 LEU 380 HA -0.03 0.12 0.89 -0.75 4.35 4.58 1opiA1 LEU 380 HB2 -0.04 -0.01 -0.05 -0.04 1.64 1.51 1opiA1 LEU 380 HB3 -0.03 0.02 -0.08 -0.04 1.64 1.51 1opiA1 LEU 380 HG 0.02 -0.18 -0.50 -0.04 1.64 0.95 1opiA1 LEU 380 HD13 0.02 -0.00 -0.24 -0.04 0.93 0.68 1opiA1 LEU 380 HD23 -0.04 0.05 -0.15 -0.04 0.89 0.71 1opiA1 MET 381 H -0.03 0.48 0.09 -0.55 8.47 8.47 1opiA1 MET 381 HA -0.05 0.15 1.05 -0.75 4.52 4.91 1opiA1 MET 381 HB2 -0.01 0.08 0.07 -0.04 2.15 2.25 1opiA1 MET 381 HB3 -0.02 0.00 0.05 -0.04 2.03 2.02 1opiA1 MET 381 HG2 -0.00 -0.00 0.06 -0.04 2.63 2.64 1opiA1 MET 381 HG3 -0.02 0.02 0.19 -0.04 2.56 2.71 1opiA1 MET 381 HE3 0.01 0.01 -0.05 -0.04 2.10 2.02 1opiA1 ASN 382 H -0.04 0.24 0.24 -0.55 8.53 8.42 1opiA1 ASN 382 HA -0.04 0.03 0.39 -0.75 4.76 4.38 1opiA1 ASN 382 HB2 -0.02 -0.04 -0.13 -0.04 2.88 2.65 1opiA1 ASN 382 HB3 -0.02 0.10 0.36 -0.04 2.79 3.19 1opiA1 ASN 382 HD21 -0.00 0.20 0.08 -0.04 7.03 7.26 1opiA1 ASN 382 HD22 -0.00 -0.09 0.04 -0.04 7.74 7.65 1opiA1 MET 383 H -0.15 0.01 -0.01 -0.55 8.47 7.78 1opiA1 MET 383 HA -0.26 0.05 0.37 -0.75 4.52 3.93 1opiA1 MET 383 HB2 -0.67 -0.03 0.10 -0.04 2.15 1.51 1opiA1 MET 383 HB3 -0.08 0.12 -0.03 -0.04 2.03 2.00 1opiA1 MET 383 HG2 -0.09 0.23 -0.61 -0.04 2.63 2.12 1opiA1 MET 383 HG3 -0.21 0.00 -0.46 -0.04 2.56 1.86 1opiA1 MET 383 HE3 -0.25 -0.00 -0.14 -0.04 2.10 1.66 1opiA1 VAL 384 H -0.18 0.03 0.11 -0.55 8.24 7.65 1opiA1 VAL 384 HA -0.27 0.09 0.65 -0.75 4.13 3.85 1opiA1 VAL 384 HB -0.10 0.00 -0.16 -0.04 2.12 1.83 1opiA1 VAL 384 HG13 -0.25 0.07 -0.07 -0.04 0.97 0.68 1opiA1 VAL 384 HG23 -0.13 -0.00 -0.15 -0.04 0.95 0.63 1opiA1 LEU 385 H -0.06 0.16 0.10 -0.55 8.37 8.02 1opiA1 LEU 385 HA -0.02 0.34 0.94 -0.75 4.35 4.86 1opiA1 LEU 385 HB2 -0.00 -0.01 0.05 -0.04 1.64 1.63 1opiA1 LEU 385 HB3 -0.00 -0.10 0.03 -0.04 1.64 1.53 1opiA1 LEU 385 HG -0.03 -0.03 -0.22 -0.04 1.64 1.33 1opiA1 LEU 385 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 1opiA1 LEU 385 HD23 -0.01 0.04 0.04 -0.04 0.89 0.92 1opiA1 PRO 386 HA 0.01 0.13 0.33 -0.51 4.44 4.39 1opiA1 PRO 386 HB2 -0.00 0.04 -0.06 -0.04 2.28 2.22 1opiA1 PRO 386 HB3 0.00 0.09 0.07 -0.04 2.02 2.14 1opiA1 PRO 386 HG2 -0.00 0.01 0.04 -0.04 2.03 2.04 1opiA1 PRO 386 HG3 -0.00 0.16 0.06 -0.04 2.03 2.21 1opiA1 PRO 386 HD2 -0.00 0.08 0.23 -0.04 3.68 3.95 1opiA1 PRO 386 HD3 -0.00 0.29 0.12 -0.04 3.65 4.01 1opiA1 GLU 387 H 0.01 0.13 -0.35 -0.55 8.60 7.83 1opiA1 GLU 387 HA 0.01 0.16 0.45 -0.75 4.29 4.16 1opiA1 GLU 387 HB2 0.01 -0.03 0.02 -0.04 2.09 2.05 1opiA1 GLU 387 HB3 0.01 0.03 -0.03 -0.04 1.99 1.97 1opiA1 GLU 387 HG2 0.01 0.03 0.00 -0.04 2.34 2.34 1opiA1 GLU 387 HG3 0.01 0.03 0.03 -0.04 2.34 2.36 1opiA1 GLU 388 H 0.02 0.28 -0.59 -0.55 8.60 7.76 1opiA1 GLU 388 HA 0.04 0.18 0.90 -0.75 4.29 4.66 1opiA1 GLU 388 HB2 0.02 0.07 0.11 -0.04 2.09 2.26 1opiA1 GLU 388 HB3 0.07 0.02 0.02 -0.04 1.99 2.05 1opiA1 GLU 388 HG2 0.04 0.07 -0.17 -0.04 2.34 2.25 1opiA1 GLU 388 HG3 0.03 -0.10 -0.12 -0.04 2.34 2.11 1opiA1 LEU 389 H 0.04 0.34 0.04 -0.55 8.37 8.24 1opiA1 LEU 389 HA 0.19 0.10 0.54 -0.75 4.35 4.43 1opiA1 LEU 389 HB2 0.05 -0.04 0.10 -0.04 1.64 1.72 1opiA1 LEU 389 HB3 0.18 0.24 0.20 -0.04 1.64 2.22 1opiA1 LEU 389 HG 0.02 0.16 -0.12 -0.04 1.64 1.66 1opiA1 LEU 389 HD13 0.02 0.05 -0.14 -0.04 0.93 0.82 1opiA1 LEU 389 HD23 0.03 -0.05 -0.16 -0.04 0.89 0.67 1opiA1 LEU 390 H 0.04 0.06 -1.08 -0.55 8.37 6.85 1opiA1 LEU 390 HA -0.04 0.24 0.81 -0.75 4.35 4.61 1opiA1 LEU 390 HB2 0.01 0.06 -0.15 -0.04 1.64 1.51 1opiA1 LEU 390 HB3 -0.00 -0.04 -0.09 -0.04 1.64 1.46 1opiA1 LEU 390 HG -0.02 0.12 -0.02 -0.04 1.64 1.68 1opiA1 LEU 390 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.78 1opiA1 LEU 390 HD23 -0.03 -0.05 0.14 -0.04 0.89 0.91 1opiA1 ASP 391 H 0.04 0.14 0.04 -0.55 8.40 8.07 1opiA1 ASP 391 HA 0.01 0.22 0.85 -0.75 4.63 4.96 1opiA1 ASP 391 HB2 0.05 0.10 0.21 -0.04 2.71 3.02 1opiA1 ASP 391 HB3 0.04 -0.22 0.13 -0.04 2.70 2.61 1opiA1 ASP 392 H 0.02 0.21 0.20 -0.55 8.40 8.28 1opiA1 ASP 392 HA 0.06 0.16 0.48 -0.75 4.63 4.57 1opiA1 ASP 392 HB2 0.03 -0.00 0.09 -0.04 2.71 2.78 1opiA1 ASP 392 HB3 0.03 0.06 0.09 -0.04 2.70 2.83 1opiA1 GLU 393 H 0.04 0.04 -0.06 -0.55 8.60 8.08 1opiA1 GLU 393 HA 0.05 0.17 0.50 -0.75 4.29 4.26 1opiA1 GLU 393 HB2 0.04 -0.06 0.11 -0.04 2.09 2.14 1opiA1 GLU 393 HB3 0.03 0.09 -0.01 -0.04 1.99 2.06 1opiA1 GLU 393 HG2 0.03 -0.08 0.03 -0.04 2.34 2.27 1opiA1 GLU 393 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 1opiA1 GLU 394 H 0.07 0.01 -0.12 -0.55 8.60 8.00 1opiA1 GLU 394 HA 0.07 0.10 0.41 -0.75 4.29 4.12 1opiA1 GLU 394 HB2 0.06 -0.08 0.18 -0.04 2.09 2.21 1opiA1 GLU 394 HB3 0.10 0.36 0.16 -0.04 1.99 2.57 1opiA1 GLU 394 HG2 0.07 -0.04 0.09 -0.04 2.34 2.43 1opiA1 GLU 394 HG3 0.10 -0.01 -0.01 -0.04 2.34 2.39 1opiA1 TYR 395 H 0.18 0.38 -0.22 -0.55 8.29 8.08 1opiA1 TYR 395 HA 0.02 0.05 0.38 -0.75 4.56 4.25 1opiA1 TYR 395 HB2 0.01 0.24 0.11 -0.04 3.06 3.37 1opiA1 TYR 395 HB3 0.02 -0.03 0.10 -0.04 2.98 3.03 1opiA1 TYR 395 HD2 0.01 -0.04 -0.05 -0.04 7.15 7.02 1opiA1 TYR 395 HE2 0.00 0.13 -0.08 -0.04 6.85 6.85 1opiA1 GLU 396 H 0.16 0.42 -0.16 -0.55 8.60 8.48 1opiA1 GLU 396 HA 0.01 0.00 0.36 -0.75 4.29 3.90 1opiA1 GLU 396 HB2 0.07 0.25 0.21 -0.04 2.09 2.58 1opiA1 GLU 396 HB3 0.04 -0.01 -0.02 -0.04 1.99 1.96 1opiA1 GLU 396 HG2 0.11 -0.03 0.06 -0.04 2.34 2.43 1opiA1 GLU 396 HG3 0.07 0.01 0.06 -0.04 2.34 2.44 1opiA1 GLU 397 H 0.04 0.25 -0.72 -0.55 8.60 7.62 1opiA1 GLU 397 HA 0.01 0.02 0.48 -0.75 4.29 4.04 1opiA1 GLU 397 HB2 0.03 0.20 0.16 -0.04 2.09 2.44 1opiA1 GLU 397 HB3 0.05 0.09 0.12 -0.04 1.99 2.21 1opiA1 GLU 397 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.28 1opiA1 GLU 397 HG3 -0.00 -0.04 0.08 -0.04 2.34 2.34 1opiA1 ILE 398 H -0.00 0.53 -0.02 -0.55 8.25 8.21 1opiA1 ILE 398 HA 0.10 0.05 0.52 -0.75 4.18 4.10 1opiA1 ILE 398 HB -0.09 0.06 0.18 -0.04 1.89 2.00 1opiA1 ILE 398 HG12 0.35 -0.00 0.01 -0.04 1.49 1.82 1opiA1 ILE 398 HG13 0.12 0.17 0.07 -0.04 1.21 1.53 1opiA1 ILE 398 HG23 -0.00 -0.01 -0.18 -0.04 0.93 0.70 1opiA1 ILE 398 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 1opiA1 VAL 399 H -0.20 0.61 0.06 -0.55 8.24 8.16 1opiA1 VAL 399 HA -0.10 0.02 0.28 -0.75 4.13 3.57 1opiA1 VAL 399 HB -0.15 0.01 0.04 -0.04 2.12 1.97 1opiA1 VAL 399 HG13 -0.06 -0.01 -0.07 -0.04 0.97 0.79 1opiA1 VAL 399 HG23 -0.62 0.03 -0.02 -0.04 0.95 0.30 1opiA1 GLU 400 H -0.04 0.37 -0.35 -0.55 8.60 8.03 1opiA1 GLU 400 HA -0.00 0.02 0.40 -0.75 4.29 3.96 1opiA1 GLU 400 HB2 -0.00 0.18 0.19 -0.04 2.09 2.41 1opiA1 GLU 400 HB3 -0.00 -0.00 0.14 -0.04 1.99 2.09 1opiA1 GLU 400 HG2 -0.00 -0.01 -0.08 -0.04 2.34 2.21 1opiA1 GLU 400 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30 1opiA1 ASP 401 H 0.00 0.44 -0.08 -0.55 8.40 8.22 1opiA1 ASP 401 HA 0.00 -0.00 0.39 -0.75 4.63 4.26 1opiA1 ASP 401 HB2 -0.01 0.07 0.21 -0.04 2.71 2.94 1opiA1 ASP 401 HB3 0.02 0.03 0.22 -0.04 2.70 2.92 1opiA1 VAL 402 H 0.04 0.66 -0.06 -0.55 8.24 8.33 1opiA1 VAL 402 HA 0.08 -0.02 0.30 -0.75 4.13 3.74 1opiA1 VAL 402 HB 0.03 0.19 -0.00 -0.04 2.12 2.29 1opiA1 VAL 402 HG13 0.05 -0.03 -0.20 -0.04 0.97 0.76 1opiA1 VAL 402 HG23 0.10 -0.05 -0.03 -0.04 0.95 0.94 1opiA1 ARG 403 H 0.02 0.37 -0.66 -0.55 8.46 7.64 1opiA1 ARG 403 HA 0.06 -0.02 0.42 -0.75 4.34 4.05 1opiA1 ARG 403 HB2 0.02 0.18 0.14 -0.04 1.90 2.20 1opiA1 ARG 403 HB3 0.01 0.09 0.22 -0.04 1.80 2.09 1opiA1 ARG 403 HG2 0.02 -0.02 -0.19 -0.04 1.67 1.44 1opiA1 ARG 403 HG3 0.03 -0.05 -0.05 -0.04 1.67 1.56 1opiA1 ARG 403 HD2 0.01 0.02 -0.03 -0.04 3.22 3.19 1opiA1 ARG 403 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 1opiA1 ASP 404 H 0.02 0.66 0.12 -0.55 8.40 8.64 1opiA1 ASP 404 HA 0.00 0.01 0.35 -0.75 4.63 4.24 1opiA1 ASP 404 HB2 -0.00 -0.02 0.11 -0.04 2.71 2.76 1opiA1 ASP 404 HB3 -0.00 0.07 0.10 -0.04 2.70 2.83 1opiA1 GLU 405 H 0.04 0.54 -0.41 -0.55 8.60 8.22 1opiA1 GLU 405 HA -0.01 0.07 0.42 -0.75 4.29 4.01 1opiA1 GLU 405 HB2 0.08 0.06 0.04 -0.04 2.09 2.23 1opiA1 GLU 405 HB3 0.12 -0.04 -0.08 -0.04 1.99 1.95 1opiA1 GLU 405 HG2 0.02 0.11 -0.04 -0.04 2.34 2.38 1opiA1 GLU 405 HG3 0.04 -0.05 -0.09 -0.04 2.34 2.20 1opiA1 CYS 406 H 0.12 0.54 -0.13 -0.55 8.50 8.49 1opiA1 CYS 406 HA 0.43 -0.01 0.37 -0.75 4.58 4.61 1opiA1 CYS 406 HB2 0.17 0.24 0.19 -0.04 2.97 3.53 1opiA1 CYS 406 HB3 0.39 -0.14 -0.05 -0.04 2.97 3.12 1opiA1 SER 407 H 0.06 0.44 -0.62 -0.55 8.46 7.80 1opiA1 SER 407 HA 0.00 0.06 0.56 -0.75 4.49 4.35 1opiA1 SER 407 HB2 0.00 0.20 0.07 -0.04 3.95 4.19 1opiA1 SER 407 HB3 -0.02 -0.00 0.19 -0.04 3.93 4.06 1opiA1 LYS 408 H -0.07 0.19 -0.79 -0.55 8.42 7.20 1opiA1 LYS 408 HA -0.15 0.18 0.90 -0.75 4.32 4.49 1opiA1 LYS 408 HB2 -0.73 0.18 0.09 -0.04 1.87 1.37 1opiA1 LYS 408 HB3 -0.38 -0.09 0.08 -0.04 1.79 1.36 1opiA1 LYS 408 HG2 -0.12 0.02 -0.09 -0.04 1.46 1.22 1opiA1 LYS 408 HG3 -0.14 0.14 0.13 -0.04 1.46 1.55 1opiA1 LYS 408 HD2 -0.10 -0.05 -0.00 -0.04 1.69 1.49 1opiA1 LYS 408 HD3 -0.17 -0.05 0.02 -0.04 1.68 1.44 1opiA1 LYS 408 HE2 -0.06 0.02 -0.04 -0.04 2.99 2.87 1opiA1 LYS 408 HE3 -0.06 -0.07 -0.01 -0.04 2.99 2.81 1opiA1 TYR 409 H 0.05 0.12 0.00 -0.55 8.29 7.91 1opiA1 TYR 409 HA 0.07 0.22 0.83 -0.75 4.56 4.92 1opiA1 TYR 409 HB2 0.21 -0.01 -0.06 -0.04 3.06 3.16 1opiA1 TYR 409 HB3 0.10 -0.01 -0.04 -0.04 2.98 2.99 1opiA1 TYR 409 HD2 0.10 0.06 -0.00 -0.04 7.15 7.28 1opiA1 TYR 409 HE2 0.03 -0.01 -0.10 -0.04 6.85 6.73 1opiA1 GLY 410 H 0.12 0.15 -0.10 -0.55 8.43 8.05 1opiA1 GLY 410 HA2 0.03 0.10 0.26 -0.51 4.01 3.89 1opiA1 GLY 410 HA3 0.06 -0.11 0.43 -0.51 4.01 3.89 1opiA1 LEU 411 H -0.25 0.05 0.17 -0.55 8.37 7.80 1opiA1 LEU 411 HA -0.18 0.28 0.95 -0.75 4.35 4.65 1opiA1 LEU 411 HB2 -0.14 -0.09 0.12 -0.04 1.64 1.49 1opiA1 LEU 411 HB3 -0.16 0.00 -0.07 -0.04 1.64 1.37 1opiA1 LEU 411 HG -0.07 -0.01 -0.03 -0.04 1.64 1.49 1opiA1 LEU 411 HD13 -0.08 0.04 0.02 -0.04 0.93 0.88 1opiA1 LEU 411 HD23 -0.06 0.00 -0.17 -0.04 0.89 0.62 1opiA1 VAL 412 H -0.19 0.29 0.08 -0.55 8.24 7.86 1opiA1 VAL 412 HA -0.41 0.02 1.02 -0.75 4.13 4.01 1opiA1 VAL 412 HB -0.07 0.01 -0.22 -0.04 2.12 1.79 1opiA1 VAL 412 HG13 -0.01 0.02 -0.05 -0.04 0.97 0.89 1opiA1 VAL 412 HG23 0.12 -0.02 -0.25 -0.04 0.95 0.76 1opiA1 LYS 413 H -0.10 0.23 0.20 -0.55 8.42 8.19 1opiA1 LYS 413 HA -0.04 0.01 0.38 -0.75 4.32 3.92 1opiA1 LYS 413 HB2 -0.06 0.10 0.09 -0.04 1.87 1.96 1opiA1 LYS 413 HB3 -0.01 -0.03 -0.03 -0.04 1.79 1.68 1opiA1 LYS 413 HG2 -0.02 -0.01 -0.02 -0.04 1.46 1.36 1opiA1 LYS 413 HG3 -0.06 -0.09 -0.11 -0.04 1.46 1.16 1opiA1 LYS 413 HD2 -0.04 0.09 -0.26 -0.04 1.69 1.44 1opiA1 LYS 413 HD3 -0.07 -0.04 -0.14 -0.04 1.68 1.39 1opiA1 LYS 413 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 1opiA1 LYS 413 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1opiA1 SER 414 H 0.01 0.30 0.16 -0.55 8.46 8.37 1opiA1 SER 414 HA 0.06 0.23 0.57 -0.75 4.49 4.59 1opiA1 SER 414 HB2 0.14 -0.09 0.13 -0.04 3.95 4.09 1opiA1 SER 414 HB3 0.08 0.14 -0.04 -0.04 3.93 4.08 1opiA1 ILE 415 H 0.12 0.27 0.14 -0.55 8.25 8.24 1opiA1 ILE 415 HA 0.20 -0.01 0.93 -0.75 4.18 4.54 1opiA1 ILE 415 HB 0.05 -0.02 0.04 -0.04 1.89 1.92 1opiA1 ILE 415 HG12 0.11 0.02 -0.09 -0.04 1.49 1.48 1opiA1 ILE 415 HG13 0.07 -0.09 -0.60 -0.04 1.21 0.55 1opiA1 ILE 415 HG23 0.02 0.02 -0.18 -0.04 0.93 0.76 1opiA1 ILE 415 HD13 0.05 0.02 -0.17 -0.04 0.88 0.74 1opiA1 GLU 416 H 0.26 0.36 0.13 -0.55 8.60 8.80 1opiA1 GLU 416 HA 0.05 0.16 0.95 -0.75 4.29 4.69 1opiA1 GLU 416 HB2 0.21 -0.09 -0.02 -0.04 2.09 2.14 1opiA1 GLU 416 HB3 -0.10 0.01 0.08 -0.04 1.99 1.93 1opiA1 GLU 416 HG2 -0.15 0.08 -0.04 -0.04 2.34 2.19 1opiA1 GLU 416 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.27 1opiA1 ILE 417 H 0.02 0.24 0.05 -0.55 8.25 8.01 1opiA1 ILE 417 HA -0.15 0.18 0.99 -0.75 4.18 4.44 1opiA1 ILE 417 HB -0.09 -0.02 0.08 -0.04 1.89 1.82 1opiA1 ILE 417 HG12 -0.14 -0.00 -0.14 -0.04 1.49 1.17 1opiA1 ILE 417 HG13 -0.08 -0.10 -0.56 -0.04 1.21 0.42 1opiA1 ILE 417 HG23 -0.05 0.03 -0.10 -0.04 0.93 0.77 1opiA1 ILE 417 HD13 -0.14 -0.00 -0.16 -0.04 0.88 0.53 1opiA1 PRO 418 HA 0.06 -0.00 0.33 -0.51 4.44 4.32 1opiA1 PRO 418 HB2 0.05 -0.02 -0.05 -0.04 2.28 2.22 1opiA1 PRO 418 HB3 0.05 0.08 0.08 -0.04 2.02 2.19 1opiA1 PRO 418 HG2 0.09 -0.14 0.06 -0.04 2.03 1.99 1opiA1 PRO 418 HG3 0.37 0.18 0.13 -0.04 2.03 2.66 1opiA1 PRO 418 HD2 -0.08 0.07 0.27 -0.04 3.68 3.90 1opiA1 PRO 418 HD3 0.12 0.16 0.10 -0.04 3.65 3.98 1opiA1 ARG 419 H -0.00 0.08 0.03 -0.55 8.46 8.01 1opiA1 ARG 419 HA -0.03 0.36 0.82 -0.75 4.34 4.74 1opiA1 ARG 419 HB2 -0.31 0.11 -0.12 -0.04 1.90 1.54 1opiA1 ARG 419 HB3 -0.20 -0.09 0.17 -0.04 1.80 1.63 1opiA1 ARG 419 HG2 -0.27 0.35 -0.00 -0.04 1.67 1.71 1opiA1 ARG 419 HG3 -1.09 -0.07 -0.07 -0.04 1.67 0.40 1opiA1 ARG 419 HD2 -0.34 -0.05 -0.07 -0.04 3.22 2.73 1opiA1 ARG 419 HD3 -0.20 -0.08 0.02 -0.04 3.22 2.92 1opiA1 PRO 420 HA -0.04 -0.08 0.39 -0.51 4.44 4.20 1opiA1 PRO 420 HB2 -0.02 0.08 0.04 -0.04 2.28 2.34 1opiA1 PRO 420 HB3 -0.03 -0.23 -0.17 -0.04 2.02 1.56 1opiA1 PRO 420 HG2 -0.01 0.05 -0.12 -0.04 2.03 1.91 1opiA1 PRO 420 HG3 -0.02 0.29 -0.44 -0.04 2.03 1.81 1opiA1 PRO 420 HD2 -0.00 0.29 0.03 -0.04 3.68 3.96 1opiA1 PRO 420 HD3 0.00 0.08 -0.27 -0.04 3.65 3.43 1opiA1 VAL 421 H -0.04 0.16 0.27 -0.55 8.24 8.08 1opiA1 VAL 421 HA -0.05 0.19 0.61 -0.75 4.13 4.13 1opiA1 VAL 421 HB -0.03 -0.03 0.26 -0.04 2.12 2.27 1opiA1 VAL 421 HG13 -0.03 0.02 -0.05 -0.04 0.97 0.87 1opiA1 VAL 421 HG23 -0.05 0.05 0.10 -0.04 0.95 1.00 1opiA1 ASP 422 H -0.03 0.38 0.31 -0.55 8.40 8.51 1opiA1 ASP 422 HA -0.02 0.06 0.33 -0.75 4.63 4.24 1opiA1 ASP 422 HB2 -0.02 -0.05 -0.33 -0.04 2.71 2.27 1opiA1 ASP 422 HB3 -0.02 0.08 0.16 -0.04 2.70 2.88 1opiA1 GLY 423 H -0.02 0.05 -0.90 -0.55 8.43 7.01 1opiA1 GLY 423 HA2 -0.02 -0.03 0.14 -0.51 4.01 3.58 1opiA1 GLY 423 HA3 -0.02 0.25 0.74 -0.51 4.01 4.48 1opiA1 VAL 424 H -0.03 -0.14 -0.43 -0.55 8.24 7.10 1opiA1 VAL 424 HA -0.02 0.22 0.50 -0.75 4.13 4.07 1opiA1 VAL 424 HB -0.03 -0.36 0.31 -0.04 2.12 2.00 1opiA1 VAL 424 HG13 -0.03 0.02 -0.10 -0.04 0.97 0.81 1opiA1 VAL 424 HG23 -0.02 0.05 0.07 -0.04 0.95 1.00 1opiA1 GLU 425 H -0.03 -0.16 -0.05 -0.55 8.60 7.81 1opiA1 GLU 425 HA -0.05 0.35 0.80 -0.75 4.29 4.65 1opiA1 GLU 425 HB2 -0.04 -0.13 -0.02 -0.04 2.09 1.86 1opiA1 GLU 425 HB3 -0.07 0.08 0.08 -0.04 1.99 2.04 1opiA1 GLU 425 HG2 -0.05 0.09 -0.36 -0.04 2.34 1.98 1opiA1 GLU 425 HG3 -0.04 -0.03 -0.11 -0.04 2.34 2.11 1opiA1 VAL 426 H -0.03 0.23 -0.47 -0.55 8.24 7.42 1opiA1 VAL 426 HA -0.02 0.02 0.45 -0.75 4.13 3.83 1opiA1 VAL 426 HB -0.02 0.16 0.03 -0.04 2.12 2.26 1opiA1 VAL 426 HG13 -0.01 0.00 -0.14 -0.04 0.97 0.78 1opiA1 VAL 426 HG23 -0.01 -0.05 -0.03 -0.04 0.95 0.82 1opiA1 PRO 427 HA -0.02 0.06 0.42 -0.51 4.44 4.39 1opiA1 PRO 427 HB2 -0.03 0.06 0.17 -0.04 2.28 2.44 1opiA1 PRO 427 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 1opiA1 PRO 427 HG2 -0.04 0.08 0.03 -0.04 2.03 2.06 1opiA1 PRO 427 HG3 -0.03 0.06 0.05 -0.04 2.03 2.07 1opiA1 PRO 427 HD2 -0.03 -0.07 -0.21 -0.04 3.68 3.32 1opiA1 PRO 427 HD3 -0.02 0.14 0.04 -0.04 3.65 3.76 1opiA1 GLY 428 H -0.02 0.46 0.42 -0.55 8.43 8.75 1opiA1 GLY 428 HA2 -0.02 -0.02 0.31 -0.51 4.01 3.77 1opiA1 GLY 428 HA3 -0.10 0.18 0.67 -0.51 4.01 4.25 1opiA1 CYS 429 H -0.02 0.35 0.02 -0.55 8.50 8.31 1opiA1 CYS 429 HA 0.06 0.04 0.50 -0.75 4.58 4.42 1opiA1 CYS 429 HB2 -0.01 0.22 0.13 -0.04 2.97 3.28 1opiA1 CYS 429 HB3 0.00 -0.00 0.22 -0.04 2.97 3.14 1opiA1 GLY 430 H 0.06 0.13 0.14 -0.55 8.43 8.22 1opiA1 GLY 430 HA2 -0.01 0.09 0.34 -0.51 4.01 3.93 1opiA1 GLY 430 HA3 0.02 0.20 0.91 -0.51 4.01 4.63 1opiA1 LYS 431 H 0.13 0.20 0.14 -0.55 8.42 8.34 1opiA1 LYS 431 HA -0.05 0.12 1.09 -0.75 4.32 4.73 1opiA1 LYS 431 HB2 0.02 0.05 0.09 -0.04 1.87 1.99 1opiA1 LYS 431 HB3 -0.05 0.03 0.02 -0.04 1.79 1.74 1opiA1 LYS 431 HG2 0.04 -0.01 -0.06 -0.04 1.46 1.38 1opiA1 LYS 431 HG3 0.04 -0.06 -0.53 -0.04 1.46 0.88 1opiA1 LYS 431 HD2 0.16 0.10 -0.14 -0.04 1.69 1.78 1opiA1 LYS 431 HD3 0.28 0.04 -0.03 -0.04 1.68 1.93 1opiA1 LYS 431 HE2 0.05 -0.06 -0.07 -0.04 2.99 2.87 1opiA1 LYS 431 HE3 0.07 0.01 -0.07 -0.04 2.99 2.96 1opiA1 ILE 432 H -0.15 0.46 0.31 -0.55 8.25 8.33 1opiA1 ILE 432 HA -0.73 0.25 1.00 -0.75 4.18 3.95 1opiA1 ILE 432 HB -0.25 0.06 0.23 -0.04 1.89 1.88 1opiA1 ILE 432 HG12 -0.14 0.02 -0.06 -0.04 1.49 1.27 1opiA1 ILE 432 HG13 -0.12 0.01 -0.36 -0.04 1.21 0.70 1opiA1 ILE 432 HG23 -0.11 -0.06 -0.27 -0.04 0.93 0.44 1opiA1 ILE 432 HD13 -0.11 -0.01 -0.14 -0.04 0.88 0.58 1opiA1 PHE 433 H -0.51 0.54 0.29 -0.55 8.34 8.11 1opiA1 PHE 433 HA -0.04 0.04 0.47 -0.75 4.62 4.33 1opiA1 PHE 433 HB2 0.01 0.25 0.26 -0.04 3.15 3.64 1opiA1 PHE 433 HB3 -0.06 -0.13 0.25 -0.04 3.06 3.07 1opiA1 PHE 433 HD2 0.02 -0.02 -0.33 -0.04 7.28 6.91 1opiA1 PHE 433 HE2 -0.54 0.01 -0.10 -0.04 7.38 6.71 1opiA1 PHE 433 HZ -0.18 0.02 -0.06 -0.04 7.32 7.06 1opiA1 VAL 434 H 0.22 0.49 0.20 -0.55 8.24 8.61 1opiA1 VAL 434 HA 0.24 0.02 1.02 -0.75 4.13 4.66 1opiA1 VAL 434 HB 0.17 0.21 0.07 -0.04 2.12 2.53 1opiA1 VAL 434 HG13 0.11 -0.02 -0.33 -0.04 0.97 0.69 1opiA1 VAL 434 HG23 0.22 -0.02 -0.08 -0.04 0.95 1.03 1opiA1 GLU 435 H 0.09 0.48 0.06 -0.55 8.60 8.68 1opiA1 GLU 435 HA -0.30 0.02 0.74 -0.75 4.29 3.99 1opiA1 GLU 435 HB2 -0.92 0.01 -0.01 -0.04 2.09 1.13 1opiA1 GLU 435 HB3 -0.16 -0.19 0.17 -0.04 1.99 1.78 1opiA1 GLU 435 HG2 -0.23 0.13 -0.13 -0.04 2.34 2.07 1opiA1 GLU 435 HG3 -0.70 -0.04 0.01 -0.04 2.34 1.57 1opiA1 PHE 436 H 0.09 0.07 0.34 -0.55 8.34 8.28 1opiA1 PHE 436 HA -0.03 0.11 0.82 -0.75 4.62 4.77 1opiA1 PHE 436 HB2 -0.03 -0.12 0.33 -0.04 3.15 3.28 1opiA1 PHE 436 HB3 -0.00 0.09 0.08 -0.04 3.06 3.19 1opiA1 PHE 436 HD2 0.02 0.04 -0.03 -0.04 7.28 7.26 1opiA1 PHE 436 HE2 0.06 -0.06 -0.32 -0.04 7.38 7.02 1opiA1 PHE 436 HZ 0.14 0.12 -0.13 -0.04 7.32 7.41 1opiA1 THR 437 H -0.24 0.32 0.33 -0.55 8.28 8.14 1opiA1 THR 437 HA -0.02 0.17 0.78 -0.75 4.39 4.57 1opiA1 THR 437 HB -0.04 0.02 0.06 -0.04 4.32 4.32 1opiA1 THR 437 HG23 -0.13 -0.01 -0.12 -0.04 1.22 0.92 1opiA1 SER 438 H 0.09 0.10 0.26 -0.55 8.46 8.36 1opiA1 SER 438 HA 0.10 0.29 0.97 -0.75 4.49 5.10 1opiA1 SER 438 HB2 0.06 0.07 -0.00 -0.04 3.95 4.04 1opiA1 SER 438 HB3 0.18 -0.20 0.10 -0.04 3.93 3.96 1opiA1 VAL 439 H 0.11 0.30 0.15 -0.55 8.24 8.24 1opiA1 VAL 439 HA 0.16 0.11 0.39 -0.75 4.13 4.03 1opiA1 VAL 439 HB -0.10 -0.01 -0.02 -0.04 2.12 1.95 1opiA1 VAL 439 HG13 -0.08 0.02 -0.35 -0.04 0.97 0.52 1opiA1 VAL 439 HG23 -0.03 0.01 -0.07 -0.04 0.95 0.82 1opiA1 PHE 440 H 0.28 0.03 -0.36 -0.55 8.34 7.74 1opiA1 PHE 440 HA 0.05 0.16 0.44 -0.75 4.62 4.52 1opiA1 PHE 440 HB2 0.05 -0.06 0.12 -0.04 3.15 3.22 1opiA1 PHE 440 HB3 0.06 0.09 -0.00 -0.04 3.06 3.17 1opiA1 PHE 440 HD2 0.03 -0.01 0.00 -0.04 7.28 7.26 1opiA1 PHE 440 HE2 0.01 0.03 0.01 -0.04 7.38 7.39 1opiA1 PHE 440 HZ 0.01 0.03 0.00 -0.04 7.32 7.32 1opiA1 ASP 441 H 0.32 0.09 -0.06 -0.55 8.40 8.19 1opiA1 ASP 441 HA 0.25 0.21 0.52 -0.75 4.63 4.86 1opiA1 ASP 441 HB2 0.44 -0.05 0.07 -0.04 2.71 3.12 1opiA1 ASP 441 HB3 0.38 0.14 -0.32 -0.04 2.70 2.86 1opiA1 CYS 442 H 0.29 0.21 -0.28 -0.55 8.50 8.18 1opiA1 CYS 442 HA -0.81 0.07 0.38 -0.75 4.58 3.47 1opiA1 CYS 442 HB2 0.17 0.21 0.14 -0.04 2.97 3.45 1opiA1 CYS 442 HB3 0.16 0.03 -0.09 -0.04 2.97 3.03 1opiA1 GLN 443 H 0.06 0.32 -0.54 -0.55 8.47 7.76 1opiA1 GLN 443 HA -0.05 0.06 0.55 -0.75 4.36 4.16 1opiA1 GLN 443 HB2 0.04 0.13 0.15 -0.04 2.15 2.44 1opiA1 GLN 443 HB3 -0.03 0.09 0.14 -0.04 2.02 2.18 1opiA1 GLN 443 HG2 -0.02 -0.00 -0.08 -0.04 2.40 2.25 1opiA1 GLN 443 HG3 0.08 -0.03 0.02 -0.04 2.39 2.41 1opiA1 GLN 443 HE21 -0.08 -0.00 -0.02 -0.04 6.97 6.82 1opiA1 GLN 443 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.60 1opiA1 LYS 444 H 0.03 0.39 -0.02 -0.55 8.42 8.26 1opiA1 LYS 444 HA -0.02 0.06 0.40 -0.75 4.32 4.02 1opiA1 LYS 444 HB2 0.10 0.04 0.17 -0.04 1.87 2.14 1opiA1 LYS 444 HB3 0.13 0.07 0.07 -0.04 1.79 2.02 1opiA1 LYS 444 HG2 0.13 0.03 0.06 -0.04 1.46 1.64 1opiA1 LYS 444 HG3 0.06 -0.00 0.14 -0.04 1.46 1.61 1opiA1 LYS 444 HD2 0.07 -0.00 0.03 -0.04 1.69 1.75 1opiA1 LYS 444 HD3 0.09 -0.02 0.04 -0.04 1.68 1.74 1opiA1 LYS 444 HE2 0.15 0.03 0.03 -0.04 2.99 3.15 1opiA1 LYS 444 HE3 0.10 0.01 0.03 -0.04 2.99 3.09 1opiA1 ALA 445 H -0.19 0.10 -0.88 -0.55 8.40 6.88 1opiA1 ALA 445 HA -1.22 0.16 0.64 -0.75 4.34 3.17 1opiA1 ALA 445 HB3 -0.47 -0.01 0.04 -0.04 1.41 0.94 1opiA1 MET 446 H -0.38 0.46 0.04 -0.55 8.47 8.05 1opiA1 MET 446 HA -0.27 0.02 0.44 -0.75 4.52 3.96 1opiA1 MET 446 HB2 -0.27 -0.01 0.02 -0.04 2.15 1.84 1opiA1 MET 446 HB3 -0.45 0.03 0.17 -0.04 2.03 1.74 1opiA1 MET 446 HG2 -0.51 -0.02 0.06 -0.04 2.63 2.12 1opiA1 MET 446 HG3 -0.23 0.11 0.19 -0.04 2.56 2.58 1opiA1 MET 446 HE3 -0.19 0.02 -0.13 -0.04 2.10 1.76 1opiA1 GLN 447 H -0.18 0.42 -0.35 -0.55 8.47 7.80 1opiA1 GLN 447 HA -0.08 0.05 0.43 -0.75 4.36 4.00 1opiA1 GLN 447 HB2 -0.07 0.17 0.11 -0.04 2.15 2.31 1opiA1 GLN 447 HB3 -0.06 0.04 -0.06 -0.04 2.02 1.91 1opiA1 GLN 447 HG2 -0.03 0.01 0.14 -0.04 2.40 2.47 1opiA1 GLN 447 HG3 -0.03 -0.04 0.02 -0.04 2.39 2.30 1opiA1 GLN 447 HE21 -0.01 -0.00 0.03 -0.04 6.97 6.94 1opiA1 GLN 447 HE22 -0.00 -0.03 -0.00 -0.04 7.69 7.62 1opiA1 GLY 448 H -0.19 0.28 -0.72 -0.55 8.43 7.26 1opiA1 GLY 448 HA2 -0.02 0.19 0.85 -0.51 4.01 4.51 1opiA1 GLY 448 HA3 -0.03 0.04 0.26 -0.51 4.01 3.78 1opiA1 LEU 449 H -0.15 0.15 -0.12 -0.55 8.37 7.71 1opiA1 LEU 449 HA -0.01 0.13 0.72 -0.75 4.35 4.43 1opiA1 LEU 449 HB2 -0.14 -0.01 0.10 -0.04 1.64 1.55 1opiA1 LEU 449 HB3 -0.05 -0.09 0.03 -0.04 1.64 1.49 1opiA1 LEU 449 HG -0.28 0.26 -0.10 -0.04 1.64 1.49 1opiA1 LEU 449 HD13 -0.13 -0.04 -0.15 -0.04 0.93 0.57 1opiA1 LEU 449 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.84 1opiA1 THR 450 H -0.07 0.30 -0.07 -0.55 8.28 7.89 1opiA1 THR 450 HA -0.03 0.08 0.65 -0.75 4.39 4.33 1opiA1 THR 450 HB -0.04 0.04 0.12 -0.04 4.32 4.39 1opiA1 THR 450 HG23 -0.03 -0.01 0.01 -0.04 1.22 1.15 1opiA1 GLY 451 H -0.01 0.28 0.25 -0.55 8.43 8.41 1opiA1 GLY 451 HA2 -0.00 -0.04 0.38 -0.51 4.01 3.85 1opiA1 GLY 451 HA3 -0.00 0.19 0.79 -0.51 4.01 4.48 1opiA1 ARG 452 H 0.00 0.24 -0.34 -0.55 8.46 7.81 1opiA1 ARG 452 HA 0.01 0.13 0.42 -0.75 4.34 4.14 1opiA1 ARG 452 HB2 0.03 0.01 0.10 -0.04 1.90 1.99 1opiA1 ARG 452 HB3 0.02 -0.06 0.14 -0.04 1.80 1.86 1opiA1 ARG 452 HG2 0.01 -0.02 -0.39 -0.04 1.67 1.22 1opiA1 ARG 452 HG3 0.02 -0.00 0.09 -0.04 1.67 1.74 1opiA1 ARG 452 HD2 0.01 -0.07 -0.15 -0.04 3.22 2.98 1opiA1 ARG 452 HD3 0.02 0.23 -0.03 -0.04 3.22 3.40 1opiA1 LYS 453 H 0.03 0.24 0.04 -0.55 8.42 8.17 1opiA1 LYS 453 HA 0.06 0.16 0.57 -0.75 4.32 4.36 1opiA1 LYS 453 HB2 0.02 0.06 -0.42 -0.04 1.87 1.50 1opiA1 LYS 453 HB3 0.02 0.02 -0.18 -0.04 1.79 1.60 1opiA1 LYS 453 HG2 0.04 -0.42 -0.26 -0.04 1.46 0.79 1opiA1 LYS 453 HG3 0.03 0.11 -0.49 -0.04 1.46 1.07 1opiA1 LYS 453 HD2 0.01 0.06 -0.19 -0.04 1.69 1.53 1opiA1 LYS 453 HD3 0.02 -0.01 -0.24 -0.04 1.68 1.40 1opiA1 LYS 453 HE2 0.02 -0.03 -0.18 -0.04 2.99 2.76 1opiA1 LYS 453 HE3 0.01 0.06 -0.10 -0.04 2.99 2.91 1opiA1 PHE 454 H 0.18 0.38 0.19 -0.55 8.34 8.53 1opiA1 PHE 454 HA 0.00 0.10 0.43 -0.75 4.62 4.40 1opiA1 PHE 454 HB2 -0.00 0.04 0.17 -0.04 3.15 3.32 1opiA1 PHE 454 HB3 -0.00 -0.08 0.16 -0.04 3.06 3.10 1opiA1 PHE 454 HD2 -0.00 -0.07 -0.09 -0.04 7.28 7.08 1opiA1 PHE 454 HE2 -0.01 -0.07 -0.02 -0.04 7.38 7.24 1opiA1 PHE 454 HZ -0.01 -0.07 0.00 -0.04 7.32 7.20 1opiA1 ALA 455 H 0.13 -0.14 -0.17 -0.55 8.40 7.67 1opiA1 ALA 455 HA -0.07 0.20 0.50 -0.75 4.34 4.22 1opiA1 ALA 455 HB3 0.04 0.02 -0.07 -0.04 1.41 1.36 1opiA1 ASN 456 H 0.10 0.02 0.11 -0.55 8.53 8.21 1opiA1 ASN 456 HA 0.03 0.19 0.49 -0.75 4.76 4.72 1opiA1 ASN 456 HB2 0.02 0.02 0.17 -0.04 2.88 3.05 1opiA1 ASN 456 HB3 0.03 0.11 -0.22 -0.04 2.79 2.66 1opiA1 ASN 456 HD21 0.06 -0.05 -0.23 -0.04 7.03 6.77 1opiA1 ASN 456 HD22 0.06 0.00 -0.12 -0.04 7.74 7.64 1opiA1 ARG 457 H 0.07 -0.06 0.12 -0.55 8.46 8.04 1opiA1 ARG 457 HA 0.03 0.16 0.73 -0.75 4.34 4.50 1opiA1 ARG 457 HB2 0.03 0.19 -0.08 -0.04 1.90 2.00 1opiA1 ARG 457 HB3 0.03 0.08 0.05 -0.04 1.80 1.91 1opiA1 ARG 457 HG2 0.04 0.05 -0.15 -0.04 1.67 1.56 1opiA1 ARG 457 HG3 0.07 -0.19 -0.44 -0.04 1.67 1.06 1opiA1 ARG 457 HD2 0.18 -0.31 0.05 -0.04 3.22 3.11 1opiA1 ARG 457 HD3 0.09 0.19 0.06 -0.04 3.22 3.51 1opiA1 VAL 458 H 0.02 0.11 0.13 -0.55 8.24 7.96 1opiA1 VAL 458 HA 0.02 0.33 0.50 -0.75 4.13 4.23 1opiA1 VAL 458 HB 0.01 -0.03 0.04 -0.04 2.12 2.09 1opiA1 VAL 458 HG13 0.01 0.09 0.01 -0.04 0.97 1.04 1opiA1 VAL 458 HG23 0.01 -0.01 0.10 -0.04 0.95 1.00 1opiA1 VAL 459 H 0.03 0.18 0.04 -0.55 8.24 7.94 1opiA1 VAL 459 HA 0.01 0.30 0.61 -0.75 4.13 4.30 1opiA1 VAL 459 HB 0.02 0.08 0.06 -0.04 2.12 2.24 1opiA1 VAL 459 HG13 0.02 0.01 -0.12 -0.04 0.97 0.84 1opiA1 VAL 459 HG23 0.09 -0.02 -0.04 -0.04 0.95 0.93 1opiA1 VAL 460 H -0.02 0.53 0.17 -0.55 8.24 8.37 1opiA1 VAL 460 HA -0.02 0.15 0.87 -0.75 4.13 4.37 1opiA1 VAL 460 HB -0.02 -0.10 0.04 -0.04 2.12 2.00 1opiA1 VAL 460 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.82 1opiA1 VAL 460 HG23 -0.01 0.01 -0.14 -0.04 0.95 0.77 1opiA1 THR 461 H -0.05 0.23 0.02 -0.55 8.28 7.94 1opiA1 THR 461 HA -0.07 0.16 0.79 -0.75 4.39 4.52 1opiA1 THR 461 HB -0.16 0.04 0.15 -0.04 4.32 4.31 1opiA1 THR 461 HG23 -0.07 -0.01 -0.11 -0.04 1.22 0.99 1opiA1 LYS 462 H -0.10 0.36 0.26 -0.55 8.42 8.39 1opiA1 LYS 462 HA -0.09 0.19 0.70 -0.75 4.32 4.36 1opiA1 LYS 462 HB2 -0.01 -0.00 -0.11 -0.04 1.87 1.71 1opiA1 LYS 462 HB3 0.03 -0.08 0.19 -0.04 1.79 1.88 1opiA1 LYS 462 HG2 -0.02 0.27 -0.05 -0.04 1.46 1.62 1opiA1 LYS 462 HG3 0.01 -0.01 -0.13 -0.04 1.46 1.28 1opiA1 LYS 462 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 1opiA1 LYS 462 HD3 0.06 -0.05 0.09 -0.04 1.68 1.74 1opiA1 LYS 462 HE2 0.00 0.10 0.13 -0.04 2.99 3.18 1opiA1 LYS 462 HE3 0.03 0.03 0.04 -0.04 2.99 3.05 1opiA1 TYR 463 H 0.08 0.20 0.19 -0.55 8.29 8.21 1opiA1 TYR 463 HA -0.11 0.20 1.08 -0.75 4.56 4.97 1opiA1 TYR 463 HB2 -0.08 0.01 0.11 -0.04 3.06 3.06 1opiA1 TYR 463 HB3 -0.13 0.02 0.02 -0.04 2.98 2.85 1opiA1 TYR 463 HD2 -0.13 0.07 0.01 -0.04 7.15 7.05 1opiA1 TYR 463 HE2 -0.14 0.02 -0.14 -0.04 6.85 6.55 1opiA1 CYS 464 H 0.10 0.62 0.31 -0.55 8.50 8.98 1opiA1 CYS 464 HA 0.04 0.14 0.83 -0.75 4.58 4.85 1opiA1 CYS 464 HB2 -0.16 0.06 -0.36 -0.04 2.97 2.48 1opiA1 CYS 464 HB3 -0.24 -0.02 -0.24 -0.04 2.97 2.44 1opiA1 ASP 465 H -0.15 0.16 0.10 -0.55 8.40 7.96 1opiA1 ASP 465 HA -0.13 0.18 0.62 -0.75 4.63 4.54 1opiA1 ASP 465 HB2 -0.50 0.08 0.14 -0.04 2.71 2.39 1opiA1 ASP 465 HB3 -0.32 -0.26 0.05 -0.04 2.70 2.13 1opiA1 PRO 466 HA -0.15 0.09 0.33 -0.51 4.44 4.19 1opiA1 PRO 466 HB2 0.05 0.09 -0.05 -0.04 2.28 2.32 1opiA1 PRO 466 HB3 -0.09 0.09 0.08 -0.04 2.02 2.06 1opiA1 PRO 466 HG2 -0.02 0.02 0.07 -0.04 2.03 2.06 1opiA1 PRO 466 HG3 -0.04 0.15 0.04 -0.04 2.03 2.14 1opiA1 PRO 466 HD2 -0.09 0.11 0.23 -0.04 3.68 3.89 1opiA1 PRO 466 HD3 -0.09 0.07 0.20 -0.04 3.65 3.79 1opiA1 ASP 467 H -0.03 0.11 -0.32 -0.55 8.40 7.61 1opiA1 ASP 467 HA 0.19 0.14 0.40 -0.75 4.63 4.61 1opiA1 ASP 467 HB2 -0.11 -0.07 0.07 -0.04 2.71 2.56 1opiA1 ASP 467 HB3 -0.03 0.08 -0.06 -0.04 2.70 2.64 1opiA1 SER 468 H -0.13 0.09 -0.15 -0.55 8.46 7.72 1opiA1 SER 468 HA 0.09 0.09 0.29 -0.75 4.49 4.21 1opiA1 SER 468 HB2 0.28 -0.02 -0.23 -0.04 3.95 3.93 1opiA1 SER 468 HB3 -0.03 0.08 -0.04 -0.04 3.93 3.90 1opiA1 TYR 469 H 0.06 0.36 -0.53 -0.55 8.29 7.63 1opiA1 TYR 469 HA -0.06 0.01 0.29 -0.75 4.56 4.05 1opiA1 TYR 469 HB2 -0.32 -0.04 -0.10 -0.04 3.06 2.57 1opiA1 TYR 469 HB3 -0.21 0.14 0.09 -0.04 2.98 2.96 1opiA1 TYR 469 HD2 -0.39 0.05 -0.21 -0.04 7.15 6.56 1opiA1 TYR 469 HE2 0.10 -0.03 -0.18 -0.04 6.85 6.70 1opiA1 HIS 470 H 0.20 0.51 -0.11 -0.55 8.41 8.47 1opiA1 HIS 470 HA 0.12 0.02 0.36 -0.75 4.63 4.38 1opiA1 HIS 470 HB2 0.10 0.15 0.22 -0.04 3.26 3.69 1opiA1 HIS 470 HB3 0.08 -0.02 -0.01 -0.04 3.20 3.21 1opiA1 HIS 470 HD2 0.16 0.00 0.01 -0.04 6.97 7.11 1opiA1 HIS 470 HE1 0.03 -0.05 -0.05 -0.04 7.75 7.64 1opiA1 ARG 471 H 0.17 0.35 -0.23 -0.55 8.46 8.19 1opiA1 ARG 471 HA 0.09 0.12 0.52 -0.75 4.34 4.32 1opiA1 ARG 471 HB2 0.10 0.01 0.07 -0.04 1.90 2.04 1opiA1 ARG 471 HB3 0.09 -0.01 0.05 -0.04 1.80 1.88 1opiA1 ARG 471 HG2 0.11 0.18 0.01 -0.04 1.67 1.94 1opiA1 ARG 471 HG3 0.14 0.02 0.07 -0.04 1.67 1.87 1opiA1 ARG 471 HD2 0.08 -0.06 -0.14 -0.04 3.22 3.06 1opiA1 ARG 471 HD3 0.16 -0.03 -0.05 -0.04 3.22 3.26 1opiA1 ARG 472 H 0.09 0.28 -0.77 -0.55 8.46 7.51 1opiA1 ARG 472 HA 0.30 -0.01 0.32 -0.75 4.34 4.19 1opiA1 ARG 472 HB2 0.07 0.18 -0.02 -0.04 1.90 2.09 1opiA1 ARG 472 HB3 0.17 -0.08 0.14 -0.04 1.80 1.98 1opiA1 ARG 472 HG2 0.00 0.21 -0.09 -0.04 1.67 1.75 1opiA1 ARG 472 HG3 0.04 0.02 -0.24 -0.04 1.67 1.45 1opiA1 ARG 472 HD2 0.07 -0.04 -0.04 -0.04 3.22 3.17 1opiA1 ARG 472 HD3 0.06 -0.04 -0.03 -0.04 3.22 3.16 1opiA1 ASP 473 H 0.21 0.22 -0.50 -0.55 8.40 7.78 1opiA1 ASP 473 HA 0.16 0.10 0.29 -0.75 4.63 4.43 1opiA1 ASP 473 HB2 0.24 -0.06 0.02 -0.04 2.71 2.87 1opiA1 ASP 473 HB3 0.47 -0.05 -0.19 -0.04 2.70 2.89 1opiA1 PHE 474 H 0.50 -0.02 -0.80 -0.55 8.34 7.46 1opiA1 PHE 474 HA 0.30 -0.10 0.18 -0.75 4.62 4.24 1opiA1 PHE 474 HB2 0.10 0.21 -0.31 -0.04 3.15 3.11 1opiA1 PHE 474 HB3 0.11 -0.03 0.01 -0.04 3.06 3.11 1opiA1 PHE 474 HD2 0.16 -0.04 -0.09 -0.04 7.28 7.27 1opiA1 PHE 474 HE2 0.02 -0.07 0.06 -0.04 7.38 7.36 1opiA1 PHE 474 HZ -0.11 -0.07 0.09 -0.04 7.32 7.18 1opiA1 TRP 475 H 0.21 0.04 -0.12 -0.55 7.97 7.56 1opiA1 TRP 475 HA 0.06 0.34 0.68 -0.75 4.62 4.95 1opiA1 TRP 475 HB2 -0.00 -0.10 -0.13 -0.04 3.23 2.96 1opiA1 TRP 475 HB3 -0.03 -0.04 0.07 -0.04 3.23 3.19 1opiA1 TRP 475 HD1 0.02 0.04 0.03 -0.04 7.22 7.28 1opiA1 TRP 475 HE1 0.03 0.03 -0.01 -0.04 10.20 10.20 1opiA1 TRP 475 HE3 0.06 -0.03 -0.32 -0.04 7.59 7.25 1opiA1 TRP 475 HZ2 0.02 0.01 -0.02 -0.04 7.44 7.41 1opiA1 TRP 475 HZ3 0.04 0.02 -0.08 -0.04 7.13 7.08 1opiA1 TRP 475 HH2 0.03 0.01 -0.03 -0.04 7.19 7.15