============================================================================= 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. TRP 17 1.040 6.554 14.165 42.920 -99.200 -91.000 TRP6 17 1.020 5.262 12.233 42.418 -99.200 -91.000 PHE 25 1.000 5.220 10.270 36.912 -99.200 -91.000 PHE 43 1.000 2.037 8.051 39.697 -99.200 -91.000 PHE 54 1.000 10.041 -2.843 52.741 -99.200 -91.000 PHE 61 1.000 16.006 -1.602 33.599 -99.200 -91.000 PHE 64 1.000 11.127 -1.669 25.177 -99.200 -91.000 TYR 65 0.840 4.511 0.662 34.150 -99.200 -91.000 PHE 67 1.000 2.289 6.569 34.484 -99.200 -91.000 TYR 71 0.840 6.012 0.998 25.206 -99.200 -91.000 PHE 72 1.000 8.264 7.391 30.503 -99.200 -91.000 PHE 76 1.000 9.409 -0.519 40.570 -99.200 -91.000 PHE 79 1.000 15.387 3.715 51.291 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a0sA1 MET 423 HA -0.01 -0.03 0.18 -0.75 4.52 3.91 3a0sA1 MET 423 HB2 -0.04 -0.04 0.06 -0.04 2.15 2.09 3a0sA1 MET 423 HB3 -0.02 0.03 0.04 -0.04 2.03 2.03 3a0sA1 MET 423 HG2 -0.04 0.05 -0.08 -0.04 2.63 2.52 3a0sA1 MET 423 HG3 0.09 -0.02 -0.05 -0.04 2.56 2.53 3a0sA1 MET 423 HE3 0.17 -0.01 -0.31 -0.04 2.10 1.92 3a0sA1 GLU 424 H -0.03 0.24 0.15 -0.55 8.60 8.42 3a0sA1 GLU 424 HA -0.01 0.07 0.72 -0.75 4.29 4.31 3a0sA1 GLU 424 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.12 3a0sA1 GLU 424 HB3 -0.01 0.13 -0.06 -0.04 1.99 2.01 3a0sA1 GLU 424 HG2 -0.02 -0.03 -0.04 -0.04 2.34 2.21 3a0sA1 GLU 424 HG3 -0.03 -0.01 -0.13 -0.04 2.34 2.14 3a0sA1 THR 425 H -0.04 0.21 0.13 -0.55 8.28 8.04 3a0sA1 THR 425 HA -0.06 0.05 0.25 -0.75 4.39 3.87 3a0sA1 THR 425 HB -0.05 0.11 0.08 -0.04 4.32 4.41 3a0sA1 THR 425 HG23 -0.05 -0.02 0.03 -0.04 1.22 1.14 3a0sA1 ALA 426 H -0.13 0.49 -0.01 -0.55 8.40 8.20 3a0sA1 ALA 426 HA -0.21 -0.14 0.65 -0.75 4.34 3.89 3a0sA1 ALA 426 HB3 -0.30 0.03 -0.06 -0.04 1.41 1.05 3a0sA1 ILE 427 H -0.22 -0.00 0.17 -0.55 8.25 7.65 3a0sA1 ILE 427 HA -0.15 0.47 1.08 -0.75 4.18 4.83 3a0sA1 ILE 427 HB -0.10 -0.17 0.10 -0.04 1.89 1.68 3a0sA1 ILE 427 HG12 -0.09 0.09 -0.13 -0.04 1.49 1.32 3a0sA1 ILE 427 HG13 -0.10 -0.03 -0.52 -0.04 1.21 0.51 3a0sA1 ILE 427 HG23 -0.07 0.00 -0.27 -0.04 0.93 0.56 3a0sA1 ILE 427 HD13 -0.06 -0.00 -0.05 -0.04 0.88 0.72 3a0sA1 ILE 428 H -0.15 0.74 0.30 -0.55 8.25 8.60 3a0sA1 ILE 428 HA -0.03 0.27 0.90 -0.75 4.18 4.57 3a0sA1 ILE 428 HB -0.12 -0.01 0.16 -0.04 1.89 1.87 3a0sA1 ILE 428 HG12 -0.83 0.03 -0.05 -0.04 1.49 0.60 3a0sA1 ILE 428 HG13 -0.41 -0.12 -0.39 -0.04 1.21 0.24 3a0sA1 ILE 428 HG23 0.11 0.01 -0.09 -0.04 0.93 0.92 3a0sA1 ILE 428 HD13 -0.38 0.01 -0.10 -0.04 0.88 0.37 3a0sA1 THR 429 H 0.06 0.44 0.28 -0.55 8.28 8.51 3a0sA1 THR 429 HA 0.07 0.26 1.20 -0.75 4.39 5.16 3a0sA1 THR 429 HB 0.04 -0.14 0.08 -0.04 4.32 4.25 3a0sA1 THR 429 HG23 0.08 0.03 -0.18 -0.04 1.22 1.11 3a0sA1 LEU 430 H 0.16 0.76 0.35 -0.55 8.37 9.09 3a0sA1 LEU 430 HA 0.05 0.28 0.86 -0.75 4.35 4.79 3a0sA1 LEU 430 HB2 0.06 -0.03 0.10 -0.04 1.64 1.74 3a0sA1 LEU 430 HB3 0.00 -0.04 -0.05 -0.04 1.64 1.52 3a0sA1 LEU 430 HG 0.07 0.03 -0.19 -0.04 1.64 1.51 3a0sA1 LEU 430 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.88 3a0sA1 LEU 430 HD23 0.04 0.03 -0.29 -0.04 0.89 0.63 3a0sA1 SER 431 H 0.01 0.55 0.27 -0.55 8.46 8.74 3a0sA1 SER 431 HA 0.03 0.35 0.82 -0.75 4.49 4.94 3a0sA1 SER 431 HB2 -0.02 0.04 0.21 -0.04 3.95 4.14 3a0sA1 SER 431 HB3 0.02 0.11 0.12 -0.04 3.93 4.14 3a0sA1 LYS 432 H -0.12 0.30 0.14 -0.55 8.42 8.19 3a0sA1 LYS 432 HA -0.80 0.10 0.27 -0.75 4.32 3.13 3a0sA1 LYS 432 HB2 -0.30 0.05 0.06 -0.04 1.87 1.64 3a0sA1 LYS 432 HB3 -0.09 0.04 -0.09 -0.04 1.79 1.61 3a0sA1 LYS 432 HG2 -0.05 -0.04 0.10 -0.04 1.46 1.42 3a0sA1 LYS 432 HG3 -0.09 -0.02 -0.15 -0.04 1.46 1.16 3a0sA1 LYS 432 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 3a0sA1 LYS 432 HD3 0.09 0.05 0.02 -0.04 1.68 1.80 3a0sA1 LYS 432 HE2 0.08 0.45 0.13 -0.04 2.99 3.60 3a0sA1 LYS 432 HE3 0.01 -0.09 0.07 -0.04 2.99 2.95 3a0sA1 ASP 433 H -0.13 -0.03 -0.38 -0.55 8.40 7.31 3a0sA1 ASP 433 HA -0.13 0.31 0.93 -0.75 4.63 4.98 3a0sA1 ASP 433 HB2 -0.06 -0.07 -0.00 -0.04 2.71 2.54 3a0sA1 ASP 433 HB3 -0.06 0.05 0.13 -0.04 2.70 2.78 3a0sA1 GLY 434 H -0.15 0.56 -0.31 -0.55 8.43 7.99 3a0sA1 GLY 434 HA2 -0.06 0.07 0.26 -0.51 4.01 3.77 3a0sA1 GLY 434 HA3 -0.06 0.11 0.49 -0.51 4.01 4.04 3a0sA1 ARG 435 H -0.05 -0.04 -0.19 -0.55 8.46 7.63 3a0sA1 ARG 435 HA -0.03 0.27 0.44 -0.75 4.34 4.27 3a0sA1 ARG 435 HB2 -0.02 -0.14 -0.08 -0.04 1.90 1.63 3a0sA1 ARG 435 HB3 -0.03 0.12 -0.25 -0.04 1.80 1.60 3a0sA1 ARG 435 HG2 -0.04 0.04 -0.30 -0.04 1.67 1.33 3a0sA1 ARG 435 HG3 -0.04 -0.13 -0.20 -0.04 1.67 1.26 3a0sA1 ARG 435 HD2 -0.02 -0.08 -0.05 -0.04 3.22 3.03 3a0sA1 ARG 435 HD3 -0.03 0.34 -0.01 -0.04 3.22 3.48 3a0sA1 ILE 436 H -0.04 0.70 0.19 -0.55 8.25 8.55 3a0sA1 ILE 436 HA 0.04 0.18 0.50 -0.75 4.18 4.15 3a0sA1 ILE 436 HB -0.08 0.09 0.16 -0.04 1.89 2.02 3a0sA1 ILE 436 HG12 0.08 -0.03 -0.02 -0.04 1.49 1.47 3a0sA1 ILE 436 HG13 -0.03 -0.00 0.06 -0.04 1.21 1.19 3a0sA1 ILE 436 HG23 0.09 -0.01 -0.21 -0.04 0.93 0.76 3a0sA1 ILE 436 HD13 -0.25 0.01 -0.08 -0.04 0.88 0.52 3a0sA1 THR 437 H 0.06 0.68 0.43 -0.55 8.28 8.90 3a0sA1 THR 437 HA 0.02 0.18 1.00 -0.75 4.39 4.85 3a0sA1 THR 437 HB 0.04 -0.02 0.04 -0.04 4.32 4.35 3a0sA1 THR 437 HG23 0.04 0.04 -0.14 -0.04 1.22 1.12 3a0sA1 GLU 438 H 0.08 0.32 0.30 -0.55 8.60 8.75 3a0sA1 GLU 438 HA 0.07 0.17 0.62 -0.75 4.29 4.39 3a0sA1 GLU 438 HB2 0.02 -0.11 0.02 -0.04 2.09 1.97 3a0sA1 GLU 438 HB3 0.02 -0.01 -0.00 -0.04 1.99 1.95 3a0sA1 GLU 438 HG2 0.01 0.14 -0.01 -0.04 2.34 2.44 3a0sA1 GLU 438 HG3 0.01 -0.06 -0.42 -0.04 2.34 1.82 3a0sA1 TRP 439 H 0.17 0.22 -0.03 -0.55 7.97 7.78 3a0sA1 TRP 439 HA -0.04 0.27 0.80 -0.75 4.62 4.90 3a0sA1 TRP 439 HB2 -0.07 0.08 -0.20 -0.04 3.23 3.00 3a0sA1 TRP 439 HB3 -0.04 -0.08 0.10 -0.04 3.23 3.17 3a0sA1 TRP 439 HD1 -0.01 -0.13 -0.16 -0.04 7.22 6.88 3a0sA1 TRP 439 HE1 0.03 0.35 -0.25 -0.04 10.20 10.29 3a0sA1 TRP 439 HE3 -0.16 0.01 0.02 -0.04 7.59 7.41 3a0sA1 TRP 439 HZ2 0.04 0.01 -0.16 -0.04 7.44 7.29 3a0sA1 TRP 439 HZ3 -0.59 -0.00 -0.06 -0.04 7.13 6.43 3a0sA1 TRP 439 HH2 -0.92 0.04 -0.10 -0.04 7.19 6.17 3a0sA1 ASN 440 H -0.18 0.39 0.29 -0.55 8.53 8.48 3a0sA1 ASN 440 HA 0.03 0.19 0.42 -0.75 4.76 4.64 3a0sA1 ASN 440 HB2 -0.04 -0.01 0.27 -0.04 2.88 3.05 3a0sA1 ASN 440 HB3 -0.05 0.08 0.15 -0.04 2.79 2.93 3a0sA1 ASN 440 HD21 -0.10 0.73 0.32 -0.04 7.03 7.94 3a0sA1 ASN 440 HD22 -0.07 0.03 0.14 -0.04 7.74 7.81 3a0sA1 LYS 441 H -0.01 0.21 0.25 -0.55 8.42 8.31 3a0sA1 LYS 441 HA 0.04 0.11 0.51 -0.75 4.32 4.23 3a0sA1 LYS 441 HB2 -0.01 0.02 0.19 -0.04 1.87 2.03 3a0sA1 LYS 441 HB3 0.00 0.07 0.11 -0.04 1.79 1.93 3a0sA1 LYS 441 HG2 0.03 -0.05 0.12 -0.04 1.46 1.52 3a0sA1 LYS 441 HG3 0.01 0.06 0.10 -0.04 1.46 1.59 3a0sA1 LYS 441 HD2 0.02 0.05 0.05 -0.04 1.69 1.77 3a0sA1 LYS 441 HD3 0.04 -0.02 0.09 -0.04 1.68 1.75 3a0sA1 LYS 441 HE2 0.05 -0.03 0.05 -0.04 2.99 3.01 3a0sA1 LYS 441 HE3 0.02 0.04 0.04 -0.04 2.99 3.05 3a0sA1 LYS 442 H -0.08 0.10 -0.05 -0.55 8.42 7.83 3a0sA1 LYS 442 HA -0.09 0.12 0.47 -0.75 4.32 4.07 3a0sA1 LYS 442 HB2 -0.13 0.07 0.14 -0.04 1.87 1.90 3a0sA1 LYS 442 HB3 -0.14 0.02 -0.18 -0.04 1.79 1.45 3a0sA1 LYS 442 HG2 -0.06 -0.15 0.07 -0.04 1.46 1.27 3a0sA1 LYS 442 HG3 -0.07 0.23 0.06 -0.04 1.46 1.64 3a0sA1 LYS 442 HD2 -0.06 0.01 0.03 -0.04 1.69 1.63 3a0sA1 LYS 442 HD3 -0.06 -0.06 0.01 -0.04 1.68 1.54 3a0sA1 LYS 442 HE2 -0.03 -0.00 0.02 -0.04 2.99 2.94 3a0sA1 LYS 442 HE3 -0.03 -0.05 0.02 -0.04 2.99 2.88 3a0sA1 ALA 443 H -0.26 0.02 -0.19 -0.55 8.40 7.43 3a0sA1 ALA 443 HA -0.42 0.08 0.49 -0.75 4.34 3.74 3a0sA1 ALA 443 HB3 -1.07 0.02 0.02 -0.04 1.41 0.34 3a0sA1 GLU 444 H -0.06 0.40 -0.18 -0.55 8.60 8.21 3a0sA1 GLU 444 HA 0.43 0.25 0.43 -0.75 4.29 4.65 3a0sA1 GLU 444 HB2 0.09 0.13 0.19 -0.04 2.09 2.46 3a0sA1 GLU 444 HB3 0.15 -0.04 -0.05 -0.04 1.99 2.00 3a0sA1 GLU 444 HG2 0.42 0.17 0.19 -0.04 2.34 3.09 3a0sA1 GLU 444 HG3 0.34 0.18 0.00 -0.04 2.34 2.82 3a0sA1 GLN 445 H -0.03 0.43 -0.15 -0.55 8.47 8.18 3a0sA1 GLN 445 HA 0.01 0.05 0.41 -0.75 4.36 4.08 3a0sA1 GLN 445 HB2 -0.06 0.04 0.17 -0.04 2.15 2.25 3a0sA1 GLN 445 HB3 -0.03 -0.00 0.04 -0.04 2.02 1.98 3a0sA1 GLN 445 HG2 0.00 -0.02 0.02 -0.04 2.40 2.36 3a0sA1 GLN 445 HG3 -0.00 0.07 0.08 -0.04 2.39 2.49 3a0sA1 GLN 445 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.86 3a0sA1 GLN 445 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.62 3a0sA1 LEU 446 H -0.21 0.39 -0.19 -0.55 8.37 7.82 3a0sA1 LEU 446 HA -0.22 0.06 0.32 -0.75 4.35 3.75 3a0sA1 LEU 446 HB2 -0.43 -0.01 0.04 -0.04 1.64 1.20 3a0sA1 LEU 446 HB3 -0.92 -0.02 0.11 -0.04 1.64 0.77 3a0sA1 LEU 446 HG -1.41 0.02 -0.24 -0.04 1.64 -0.03 3a0sA1 LEU 446 HD13 -0.26 0.01 -0.03 -0.04 0.93 0.60 3a0sA1 LEU 446 HD23 -1.04 -0.02 -0.14 -0.04 0.89 -0.35 3a0sA1 PHE 447 H -0.02 0.49 -0.11 -0.55 8.34 8.15 3a0sA1 PHE 447 HA 0.10 0.19 0.70 -0.75 4.62 4.85 3a0sA1 PHE 447 HB2 0.31 0.09 0.04 -0.04 3.15 3.55 3a0sA1 PHE 447 HB3 0.44 -0.02 0.01 -0.04 3.06 3.45 3a0sA1 PHE 447 HD2 -0.29 0.03 -0.06 -0.04 7.28 6.93 3a0sA1 PHE 447 HE2 -1.02 -0.04 -0.12 -0.04 7.38 6.16 3a0sA1 PHE 447 HZ -0.60 -0.02 -0.13 -0.04 7.32 6.54 3a0sA1 GLY 448 H 0.19 0.44 -0.12 -0.55 8.43 8.40 3a0sA1 GLY 448 HA2 0.13 0.06 0.28 -0.51 4.01 3.97 3a0sA1 GLY 448 HA3 0.15 0.04 0.35 -0.51 4.01 4.04 3a0sA1 LEU 449 H 0.39 0.14 -0.18 -0.55 8.37 8.17 3a0sA1 LEU 449 HA 0.07 0.15 0.83 -0.75 4.35 4.64 3a0sA1 LEU 449 HB2 0.20 -0.06 -0.11 -0.04 1.64 1.63 3a0sA1 LEU 449 HB3 -0.20 0.02 -0.10 -0.04 1.64 1.32 3a0sA1 LEU 449 HG 0.27 0.13 -0.31 -0.04 1.64 1.69 3a0sA1 LEU 449 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.77 3a0sA1 LEU 449 HD23 0.05 0.04 -0.07 -0.04 0.89 0.86 3a0sA1 LYS 450 H -0.01 0.17 0.08 -0.55 8.42 8.11 3a0sA1 LYS 450 HA 0.11 0.13 0.63 -0.75 4.32 4.42 3a0sA1 LYS 450 HB2 -0.03 0.04 0.11 -0.04 1.87 1.95 3a0sA1 LYS 450 HB3 -0.01 -0.12 0.04 -0.04 1.79 1.66 3a0sA1 LYS 450 HG2 0.05 0.01 0.02 -0.04 1.46 1.49 3a0sA1 LYS 450 HG3 0.04 0.07 -0.06 -0.04 1.46 1.47 3a0sA1 LYS 450 HD2 0.00 0.04 0.01 -0.04 1.69 1.70 3a0sA1 LYS 450 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 3a0sA1 LYS 450 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.95 3a0sA1 LYS 450 HE3 0.02 0.05 -0.02 -0.04 2.99 3.00 3a0sA1 LYS 451 H 0.11 0.19 0.15 -0.55 8.42 8.31 3a0sA1 LYS 451 HA -0.32 0.09 0.39 -0.75 4.32 3.73 3a0sA1 LYS 451 HB2 0.24 0.23 0.19 -0.04 1.87 2.50 3a0sA1 LYS 451 HB3 0.06 -0.06 0.16 -0.04 1.79 1.91 3a0sA1 LYS 451 HG2 0.01 0.01 -0.21 -0.04 1.46 1.22 3a0sA1 LYS 451 HG3 0.09 -0.05 0.03 -0.04 1.46 1.49 3a0sA1 LYS 451 HD2 0.12 0.14 0.09 -0.04 1.69 2.00 3a0sA1 LYS 451 HD3 0.05 -0.02 0.02 -0.04 1.68 1.70 3a0sA1 LYS 451 HE2 0.03 0.03 -0.04 -0.04 2.99 2.97 3a0sA1 LYS 451 HE3 0.07 -0.09 -0.01 -0.04 2.99 2.92 3a0sA1 GLU 452 H -0.05 0.08 -0.19 -0.55 8.60 7.90 3a0sA1 GLU 452 HA -0.07 0.11 0.34 -0.75 4.29 3.91 3a0sA1 GLU 452 HB2 -0.04 0.08 0.06 -0.04 2.09 2.15 3a0sA1 GLU 452 HB3 -0.03 -0.01 0.07 -0.04 1.99 1.98 3a0sA1 GLU 452 HG2 -0.05 0.00 -0.11 -0.04 2.34 2.14 3a0sA1 GLU 452 HG3 -0.03 0.06 -0.05 -0.04 2.34 2.28 3a0sA1 ASN 453 H -0.16 0.19 -0.53 -0.55 8.53 7.49 3a0sA1 ASN 453 HA -0.12 0.16 0.65 -0.75 4.76 4.70 3a0sA1 ASN 453 HB2 -0.16 0.07 0.08 -0.04 2.88 2.83 3a0sA1 ASN 453 HB3 -0.13 0.03 0.09 -0.04 2.79 2.74 3a0sA1 ASN 453 HD21 -0.03 0.02 -0.00 -0.04 7.03 6.98 3a0sA1 ASN 453 HD22 -0.05 -0.12 0.07 -0.04 7.74 7.60 3a0sA1 VAL 454 H -0.35 0.28 -0.23 -0.55 8.24 7.38 3a0sA1 VAL 454 HA -0.31 0.24 0.94 -0.75 4.13 4.25 3a0sA1 VAL 454 HB -0.72 -0.06 -0.02 -0.04 2.12 1.28 3a0sA1 VAL 454 HG13 -0.74 -0.00 -0.24 -0.04 0.97 -0.06 3a0sA1 VAL 454 HG23 -1.61 0.01 -0.14 -0.04 0.95 -0.83 3a0sA1 LEU 455 H -0.21 0.38 0.09 -0.55 8.37 8.08 3a0sA1 LEU 455 HA -0.10 0.02 0.31 -0.75 4.35 3.83 3a0sA1 LEU 455 HB2 -0.08 0.00 0.07 -0.04 1.64 1.59 3a0sA1 LEU 455 HB3 -0.07 0.00 0.06 -0.04 1.64 1.59 3a0sA1 LEU 455 HG -0.03 0.06 -0.06 -0.04 1.64 1.57 3a0sA1 LEU 455 HD13 0.01 0.03 -0.15 -0.04 0.93 0.78 3a0sA1 LEU 455 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.78 3a0sA1 GLY 456 H -0.05 0.71 0.33 -0.55 8.43 8.88 3a0sA1 GLY 456 HA2 -0.03 -0.05 0.34 -0.51 4.01 3.75 3a0sA1 GLY 456 HA3 -0.05 0.11 0.57 -0.51 4.01 4.14 3a0sA1 ARG 457 H -0.11 0.56 -0.24 -0.55 8.46 8.12 3a0sA1 ARG 457 HA -0.06 0.10 0.60 -0.75 4.34 4.22 3a0sA1 ARG 457 HB2 -0.15 0.05 -0.01 -0.04 1.90 1.76 3a0sA1 ARG 457 HB3 -0.09 -0.04 0.02 -0.04 1.80 1.66 3a0sA1 ARG 457 HG2 -0.08 -0.05 -0.12 -0.04 1.67 1.38 3a0sA1 ARG 457 HG3 -0.12 0.14 -0.31 -0.04 1.67 1.34 3a0sA1 ARG 457 HD2 -0.17 -0.00 0.07 -0.04 3.22 3.08 3a0sA1 ARG 457 HD3 -0.10 -0.07 -0.02 -0.04 3.22 2.99 3a0sA1 ARG 458 H -0.05 0.14 0.13 -0.55 8.46 8.14 3a0sA1 ARG 458 HA -0.04 0.28 0.75 -0.75 4.34 4.58 3a0sA1 ARG 458 HB2 -0.03 0.00 0.12 -0.04 1.90 1.96 3a0sA1 ARG 458 HB3 -0.02 0.00 -0.00 -0.04 1.80 1.74 3a0sA1 ARG 458 HG2 -0.03 0.11 -0.40 -0.04 1.67 1.30 3a0sA1 ARG 458 HG3 -0.03 0.00 -0.13 -0.04 1.67 1.46 3a0sA1 ARG 458 HD2 -0.02 -0.12 0.00 -0.04 3.22 3.05 3a0sA1 ARG 458 HD3 -0.04 0.19 0.13 -0.04 3.22 3.46 3a0sA1 LEU 459 H -0.02 0.54 0.32 -0.55 8.37 8.66 3a0sA1 LEU 459 HA -0.09 0.09 0.34 -0.75 4.35 3.93 3a0sA1 LEU 459 HB2 -0.00 0.03 0.08 -0.04 1.64 1.71 3a0sA1 LEU 459 HB3 0.03 -0.02 0.08 -0.04 1.64 1.69 3a0sA1 LEU 459 HG 0.09 0.02 -0.20 -0.04 1.64 1.50 3a0sA1 LEU 459 HD13 -0.31 0.00 -0.01 -0.04 0.93 0.57 3a0sA1 LEU 459 HD23 0.08 -0.01 -0.14 -0.04 0.89 0.78 3a0sA1 LYS 460 H 0.02 0.13 -0.23 -0.55 8.42 7.78 3a0sA1 LYS 460 HA 0.09 0.07 0.14 -0.75 4.32 3.86 3a0sA1 LYS 460 HB2 0.04 0.02 0.06 -0.04 1.87 1.94 3a0sA1 LYS 460 HB3 0.04 -0.02 0.02 -0.04 1.79 1.79 3a0sA1 LYS 460 HG2 0.00 -0.05 -0.04 -0.04 1.46 1.33 3a0sA1 LYS 460 HG3 0.01 0.05 -0.26 -0.04 1.46 1.22 3a0sA1 LYS 460 HD2 0.01 0.00 -0.07 -0.04 1.69 1.60 3a0sA1 LYS 460 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 3a0sA1 LYS 460 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.92 3a0sA1 LYS 460 HE3 -0.00 -0.00 -0.06 -0.04 2.99 2.88 3a0sA1 ASP 461 H 0.00 0.37 -0.61 -0.55 8.40 7.61 3a0sA1 ASP 461 HA 0.02 0.08 0.55 -0.75 4.63 4.52 3a0sA1 ASP 461 HB2 -0.02 0.18 0.06 -0.04 2.71 2.88 3a0sA1 ASP 461 HB3 -0.01 -0.01 0.07 -0.04 2.70 2.70 3a0sA1 LEU 462 H 0.05 0.49 -0.32 -0.55 8.37 8.04 3a0sA1 LEU 462 HA 0.05 0.16 0.61 -0.75 4.35 4.42 3a0sA1 LEU 462 HB2 0.15 -0.02 0.09 -0.04 1.64 1.81 3a0sA1 LEU 462 HB3 0.16 0.05 -0.03 -0.04 1.64 1.79 3a0sA1 LEU 462 HG -0.11 0.05 -0.01 -0.04 1.64 1.52 3a0sA1 LEU 462 HD13 -0.43 -0.02 -0.06 -0.04 0.93 0.38 3a0sA1 LEU 462 HD23 -0.10 0.01 -0.14 -0.04 0.89 0.61 3a0sA1 PRO 463 HA 0.06 -0.05 0.48 -0.51 4.44 4.42 3a0sA1 PRO 463 HB2 0.06 0.03 0.10 -0.04 2.28 2.44 3a0sA1 PRO 463 HB3 0.03 0.01 0.10 -0.04 2.02 2.13 3a0sA1 PRO 463 HG2 0.04 0.03 0.11 -0.04 2.03 2.17 3a0sA1 PRO 463 HG3 0.03 0.05 0.11 -0.04 2.03 2.19 3a0sA1 PRO 463 HD2 0.08 0.07 0.23 -0.04 3.68 4.02 3a0sA1 PRO 463 HD3 0.04 0.40 0.36 -0.04 3.65 4.41 3a0sA1 ASP 464 H 0.03 0.08 0.24 -0.55 8.40 8.20 3a0sA1 ASP 464 HA -0.12 -0.00 0.37 -0.75 4.63 4.13 3a0sA1 ASP 464 HB2 -0.07 0.37 0.44 -0.04 2.71 3.41 3a0sA1 ASP 464 HB3 -0.27 -0.06 0.10 -0.04 2.70 2.43 3a0sA1 PHE 465 H 0.24 0.69 -0.25 -0.55 8.34 8.46 3a0sA1 PHE 465 HA 0.17 0.14 0.89 -0.75 4.62 5.07 3a0sA1 PHE 465 HB2 0.04 0.31 0.03 -0.04 3.15 3.48 3a0sA1 PHE 465 HB3 0.03 -0.15 0.06 -0.04 3.06 2.96 3a0sA1 PHE 465 HD2 -0.07 0.01 -0.15 -0.04 7.28 7.04 3a0sA1 PHE 465 HE2 -0.72 0.02 -0.09 -0.04 7.38 6.54 3a0sA1 PHE 465 HZ -1.52 0.01 -0.09 -0.04 7.32 5.68 3a0sA1 GLU 466 H 0.12 0.05 -0.05 -0.55 8.60 8.18 3a0sA1 GLU 466 HA 0.10 0.11 0.36 -0.75 4.29 4.12 3a0sA1 GLU 466 HB2 0.06 -0.07 0.07 -0.04 2.09 2.10 3a0sA1 GLU 466 HB3 0.05 0.04 0.02 -0.04 1.99 2.06 3a0sA1 GLU 466 HG2 0.04 0.03 0.02 -0.04 2.34 2.39 3a0sA1 GLU 466 HG3 0.07 0.36 0.02 -0.04 2.34 2.74 3a0sA1 GLU 467 H 0.11 0.13 -0.20 -0.55 8.60 8.09 3a0sA1 GLU 467 HA 0.09 0.11 0.48 -0.75 4.29 4.21 3a0sA1 GLU 467 HB2 0.11 0.03 0.05 -0.04 2.09 2.24 3a0sA1 GLU 467 HB3 0.23 0.03 0.04 -0.04 1.99 2.24 3a0sA1 GLU 467 HG2 0.25 0.01 -0.28 -0.04 2.34 2.28 3a0sA1 GLU 467 HG3 0.12 -0.01 0.00 -0.04 2.34 2.41 3a0sA1 ILE 468 H 0.18 0.14 -0.21 -0.55 8.25 7.81 3a0sA1 ILE 468 HA 0.17 0.05 0.42 -0.75 4.18 4.07 3a0sA1 ILE 468 HB 0.22 0.07 0.06 -0.04 1.89 2.20 3a0sA1 ILE 468 HG12 -0.18 0.01 -0.04 -0.04 1.49 1.24 3a0sA1 ILE 468 HG13 -0.08 -0.06 -0.01 -0.04 1.21 1.01 3a0sA1 ILE 468 HG23 0.18 0.00 -0.17 -0.04 0.93 0.90 3a0sA1 ILE 468 HD13 -0.04 0.03 -0.04 -0.04 0.88 0.79 3a0sA1 GLY 469 H 0.16 0.60 -0.33 -0.55 8.43 8.30 3a0sA1 GLY 469 HA2 0.11 -0.01 0.30 -0.51 4.01 3.90 3a0sA1 GLY 469 HA3 0.09 0.04 0.21 -0.51 4.01 3.84 3a0sA1 SER 470 H 0.07 0.46 -0.17 -0.55 8.46 8.27 3a0sA1 SER 470 HA 0.02 0.01 0.49 -0.75 4.49 4.26 3a0sA1 SER 470 HB2 0.04 0.00 0.15 -0.04 3.95 4.10 3a0sA1 SER 470 HB3 0.03 0.00 0.17 -0.04 3.93 4.10 3a0sA1 VAL 471 H -0.01 0.59 -0.08 -0.55 8.24 8.19 3a0sA1 VAL 471 HA -0.15 0.02 0.40 -0.75 4.13 3.65 3a0sA1 VAL 471 HB -0.38 0.09 0.10 -0.04 2.12 1.89 3a0sA1 VAL 471 HG13 -0.88 -0.01 -0.11 -0.04 0.97 -0.07 3a0sA1 VAL 471 HG23 -0.05 0.04 -0.01 -0.04 0.95 0.89 3a0sA1 ALA 472 H 0.01 0.55 -0.23 -0.55 8.40 8.17 3a0sA1 ALA 472 HA 0.06 -0.01 0.32 -0.75 4.34 3.95 3a0sA1 ALA 472 HB3 0.21 0.03 0.02 -0.04 1.41 1.63 3a0sA1 GLU 473 H 0.02 0.45 -0.25 -0.55 8.60 8.27 3a0sA1 GLU 473 HA 0.04 -0.00 0.42 -0.75 4.29 3.99 3a0sA1 GLU 473 HB2 0.01 0.19 0.16 -0.04 2.09 2.41 3a0sA1 GLU 473 HB3 0.02 -0.05 -0.02 -0.04 1.99 1.91 3a0sA1 GLU 473 HG2 -0.02 -0.05 -0.00 -0.04 2.34 2.23 3a0sA1 GLU 473 HG3 0.01 0.28 0.08 -0.04 2.34 2.67 3a0sA1 SER 474 H -0.02 0.48 -0.12 -0.55 8.46 8.26 3a0sA1 SER 474 HA 0.02 0.01 0.50 -0.75 4.49 4.26 3a0sA1 SER 474 HB2 -0.02 -0.00 0.10 -0.04 3.95 3.99 3a0sA1 SER 474 HB3 -0.07 0.10 0.15 -0.04 3.93 4.07 3a0sA1 VAL 475 H -0.05 0.60 -0.11 -0.55 8.24 8.13 3a0sA1 VAL 475 HA 0.00 0.08 0.43 -0.75 4.13 3.88 3a0sA1 VAL 475 HB 0.04 0.04 0.10 -0.04 2.12 2.26 3a0sA1 VAL 475 HG13 0.13 0.06 -0.26 -0.04 0.97 0.85 3a0sA1 VAL 475 HG23 -0.15 0.03 0.00 -0.04 0.95 0.79 3a0sA1 PHE 476 H 0.19 0.58 -0.18 -0.55 8.34 8.38 3a0sA1 PHE 476 HA -0.01 -0.01 0.44 -0.75 4.62 4.28 3a0sA1 PHE 476 HB2 -0.01 -0.00 0.04 -0.04 3.15 3.14 3a0sA1 PHE 476 HB3 -0.01 0.11 0.16 -0.04 3.06 3.27 3a0sA1 PHE 476 HD2 -0.06 0.04 -0.14 -0.04 7.28 7.08 3a0sA1 PHE 476 HE2 -0.10 -0.10 -0.16 -0.04 7.38 6.98 3a0sA1 PHE 476 HZ -0.07 0.09 -0.05 -0.04 7.32 7.24 3a0sA1 GLU 477 H 0.16 0.57 -0.07 -0.55 8.60 8.72 3a0sA1 GLU 477 HA -0.00 -0.01 0.37 -0.75 4.29 3.89 3a0sA1 GLU 477 HB2 0.04 0.10 0.15 -0.04 2.09 2.35 3a0sA1 GLU 477 HB3 0.03 -0.06 0.01 -0.04 1.99 1.93 3a0sA1 GLU 477 HG2 0.12 -0.06 0.05 -0.04 2.34 2.41 3a0sA1 GLU 477 HG3 0.14 0.16 0.09 -0.04 2.34 2.69 3a0sA1 ASN 478 H -0.01 0.45 -0.29 -0.55 8.53 8.14 3a0sA1 ASN 478 HA -0.03 0.11 0.80 -0.75 4.76 4.88 3a0sA1 ASN 478 HB2 -0.01 0.10 0.11 -0.04 2.88 3.05 3a0sA1 ASN 478 HB3 -0.01 -0.06 0.13 -0.04 2.79 2.80 3a0sA1 ASN 478 HD21 -0.00 -0.12 -0.01 -0.04 7.03 6.86 3a0sA1 ASN 478 HD22 -0.01 0.17 -0.04 -0.04 7.74 7.82 3a0sA1 LYS 479 H -0.11 0.40 -0.33 -0.55 8.42 7.83 3a0sA1 LYS 479 HA -0.14 0.00 0.34 -0.75 4.32 3.77 3a0sA1 LYS 479 HB2 -0.06 0.06 0.12 -0.04 1.87 1.94 3a0sA1 LYS 479 HB3 -0.11 -0.11 0.17 -0.04 1.79 1.70 3a0sA1 LYS 479 HG2 -0.21 0.05 -0.04 -0.04 1.46 1.22 3a0sA1 LYS 479 HG3 -0.10 0.06 -0.49 -0.04 1.46 0.89 3a0sA1 LYS 479 HD2 -0.07 -0.01 -0.02 -0.04 1.69 1.55 3a0sA1 LYS 479 HD3 -0.10 -0.07 0.01 -0.04 1.68 1.47 3a0sA1 LYS 479 HE2 -0.10 0.01 -0.00 -0.04 2.99 2.86 3a0sA1 LYS 479 HE3 -0.06 0.03 -0.02 -0.04 2.99 2.89 3a0sA1 GLU 480 H -0.01 0.25 -0.28 -0.55 8.60 8.01 3a0sA1 GLU 480 HA 0.01 0.15 0.93 -0.75 4.29 4.64 3a0sA1 GLU 480 HB2 0.01 0.00 -0.03 -0.04 2.09 2.02 3a0sA1 GLU 480 HB3 0.02 0.00 -0.03 -0.04 1.99 1.95 3a0sA1 GLU 480 HG2 -0.00 0.00 -0.17 -0.04 2.34 2.12 3a0sA1 GLU 480 HG3 0.01 0.00 -0.00 -0.04 2.34 2.30 3a0sA1 PRO 481 HA 0.12 0.22 0.73 -0.51 4.44 5.00 3a0sA1 PRO 481 HB2 0.12 -0.04 0.03 -0.04 2.28 2.34 3a0sA1 PRO 481 HB3 0.10 -0.02 0.23 -0.04 2.02 2.29 3a0sA1 PRO 481 HG2 0.06 -0.01 0.08 -0.04 2.03 2.12 3a0sA1 PRO 481 HG3 0.06 0.00 0.09 -0.04 2.03 2.14 3a0sA1 PRO 481 HD2 0.04 0.08 0.27 -0.04 3.68 4.03 3a0sA1 PRO 481 HD3 0.05 0.15 0.17 -0.04 3.65 3.98 3a0sA1 VAL 482 H 0.21 0.48 0.40 -0.55 8.24 8.78 3a0sA1 VAL 482 HA 0.14 0.15 0.85 -0.75 4.13 4.51 3a0sA1 VAL 482 HB 0.05 -0.05 0.11 -0.04 2.12 2.18 3a0sA1 VAL 482 HG13 0.06 -0.02 -0.21 -0.04 0.97 0.76 3a0sA1 VAL 482 HG23 0.01 0.04 -0.15 -0.04 0.95 0.82 3a0sA1 PHE 483 H 0.27 0.23 0.16 -0.55 8.34 8.45 3a0sA1 PHE 483 HA 0.15 0.24 1.10 -0.75 4.62 5.35 3a0sA1 PHE 483 HB2 0.07 -0.01 0.00 -0.04 3.15 3.17 3a0sA1 PHE 483 HB3 0.07 -0.01 0.13 -0.04 3.06 3.21 3a0sA1 PHE 483 HD2 0.06 -0.02 -0.12 -0.04 7.28 7.15 3a0sA1 PHE 483 HE2 0.04 -0.04 -0.11 -0.04 7.38 7.22 3a0sA1 PHE 483 HZ 0.01 -0.03 -0.04 -0.04 7.32 7.21 3a0sA1 LEU 484 H -0.27 0.82 0.37 -0.55 8.37 8.74 3a0sA1 LEU 484 HA -0.04 0.17 1.00 -0.75 4.35 4.74 3a0sA1 LEU 484 HB2 0.06 -0.07 0.13 -0.04 1.64 1.72 3a0sA1 LEU 484 HB3 0.13 0.08 0.06 -0.04 1.64 1.87 3a0sA1 LEU 484 HG 0.21 -0.01 -0.17 -0.04 1.64 1.63 3a0sA1 LEU 484 HD13 0.22 -0.01 -0.05 -0.04 0.93 1.04 3a0sA1 LEU 484 HD23 0.08 0.03 -0.08 -0.04 0.89 0.88 3a0sA1 ASN 485 H 0.01 0.20 0.14 -0.55 8.53 8.33 3a0sA1 ASN 485 HA -0.18 0.21 0.94 -0.75 4.76 4.97 3a0sA1 ASN 485 HB2 -0.14 -0.06 0.11 -0.04 2.88 2.76 3a0sA1 ASN 485 HB3 0.07 0.02 0.04 -0.04 2.79 2.89 3a0sA1 ASN 485 HD21 0.30 0.02 -0.02 -0.04 7.03 7.28 3a0sA1 ASN 485 HD22 0.33 0.00 -0.03 -0.04 7.74 8.01 3a0sA1 PHE 486 H -0.28 0.11 -0.02 -0.55 8.34 7.59 3a0sA1 PHE 486 HA 0.23 -0.04 0.24 -0.75 4.62 4.30 3a0sA1 PHE 486 HB2 -0.01 0.13 -0.12 -0.04 3.15 3.12 3a0sA1 PHE 486 HB3 -0.20 -0.00 0.16 -0.04 3.06 2.97 3a0sA1 PHE 486 HD2 -0.41 -0.01 -0.12 -0.04 7.28 6.71 3a0sA1 PHE 486 HE2 -0.10 0.01 -0.02 -0.04 7.38 7.22 3a0sA1 PHE 486 HZ -0.06 0.01 -0.02 -0.04 7.32 7.22 3a0sA1 TYR 487 H 0.32 0.57 -0.15 -0.55 8.29 8.48 3a0sA1 TYR 487 HA 0.22 0.13 0.81 -0.75 4.56 4.97 3a0sA1 TYR 487 HB2 0.14 -0.00 -0.06 -0.04 3.06 3.09 3a0sA1 TYR 487 HB3 0.19 -0.02 -0.01 -0.04 2.98 3.11 3a0sA1 TYR 487 HD2 0.22 -0.02 -0.28 -0.04 7.15 7.03 3a0sA1 TYR 487 HE2 0.28 -0.01 -0.09 -0.04 6.85 6.99 3a0sA1 LYS 488 H -0.20 0.17 0.07 -0.55 8.42 7.90 3a0sA1 LYS 488 HA -0.15 0.24 0.66 -0.75 4.32 4.31 3a0sA1 LYS 488 HB2 -0.49 -0.02 -0.01 -0.04 1.87 1.31 3a0sA1 LYS 488 HB3 -0.26 -0.04 0.04 -0.04 1.79 1.49 3a0sA1 LYS 488 HG2 -0.25 0.09 -0.28 -0.04 1.46 0.97 3a0sA1 LYS 488 HG3 -0.86 -0.02 -0.30 -0.04 1.46 0.25 3a0sA1 LYS 488 HD2 -0.36 -0.04 -0.10 -0.04 1.69 1.14 3a0sA1 LYS 488 HD3 -0.20 -0.05 -0.07 -0.04 1.68 1.31 3a0sA1 LYS 488 HE2 -0.11 -0.06 -0.06 -0.04 2.99 2.72 3a0sA1 LYS 488 HE3 -0.15 0.30 -0.09 -0.04 2.99 3.00 3a0sA1 PHE 489 H 0.29 0.67 0.19 -0.55 8.34 8.94 3a0sA1 PHE 489 HA 0.06 0.07 0.70 -0.75 4.62 4.70 3a0sA1 PHE 489 HB2 0.27 0.01 -0.23 -0.04 3.15 3.15 3a0sA1 PHE 489 HB3 0.08 -0.02 0.00 -0.04 3.06 3.08 3a0sA1 PHE 489 HD2 0.23 -0.01 -0.13 -0.04 7.28 7.33 3a0sA1 PHE 489 HE2 -0.15 0.01 -0.00 -0.04 7.38 7.20 3a0sA1 PHE 489 HZ -1.09 -0.01 -0.14 -0.04 7.32 6.04 3a0sA1 GLY 490 H -0.13 0.13 0.08 -0.55 8.43 7.97 3a0sA1 GLY 490 HA2 0.02 0.04 0.34 -0.51 4.01 3.90 3a0sA1 GLY 490 HA3 0.15 0.05 0.56 -0.51 4.01 4.25 3a0sA1 GLU 491 H 0.09 0.15 0.22 -0.55 8.60 8.52 3a0sA1 GLU 491 HA -0.02 0.13 0.54 -0.75 4.29 4.19 3a0sA1 GLU 491 HB2 0.03 -0.03 0.09 -0.04 2.09 2.13 3a0sA1 GLU 491 HB3 0.03 0.03 0.06 -0.04 1.99 2.06 3a0sA1 GLU 491 HG2 0.01 -0.00 0.08 -0.04 2.34 2.38 3a0sA1 GLU 491 HG3 0.00 0.01 0.11 -0.04 2.34 2.43 3a0sA1 ARG 492 H 0.08 0.40 -0.15 -0.55 8.46 8.24 3a0sA1 ARG 492 HA -0.10 0.20 0.99 -0.75 4.34 4.68 3a0sA1 ARG 492 HB2 -0.33 0.03 -0.04 -0.04 1.90 1.52 3a0sA1 ARG 492 HB3 -0.40 0.03 0.09 -0.04 1.80 1.48 3a0sA1 ARG 492 HG2 -0.05 0.12 -0.27 -0.04 1.67 1.42 3a0sA1 ARG 492 HG3 0.02 -0.08 -0.17 -0.04 1.67 1.40 3a0sA1 ARG 492 HD2 -0.13 0.00 0.01 -0.04 3.22 3.06 3a0sA1 ARG 492 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 3a0sA1 TYR 493 H -0.06 0.15 0.16 -0.55 8.29 7.99 3a0sA1 TYR 493 HA 0.05 0.24 0.73 -0.75 4.56 4.82 3a0sA1 TYR 493 HB2 -0.08 -0.01 0.09 -0.04 3.06 3.02 3a0sA1 TYR 493 HB3 -0.08 -0.09 -0.06 -0.04 2.98 2.71 3a0sA1 TYR 493 HD2 0.13 -0.08 -0.25 -0.04 7.15 6.91 3a0sA1 TYR 493 HE2 0.07 0.05 -0.05 -0.04 6.85 6.87 3a0sA1 PHE 494 H 0.31 0.50 0.19 -0.55 8.34 8.79 3a0sA1 PHE 494 HA -0.01 0.17 1.03 -0.75 4.62 5.06 3a0sA1 PHE 494 HB2 0.11 0.04 -0.04 -0.04 3.15 3.21 3a0sA1 PHE 494 HB3 -0.02 0.10 -0.05 -0.04 3.06 3.05 3a0sA1 PHE 494 HD2 0.05 0.06 -0.35 -0.04 7.28 7.00 3a0sA1 PHE 494 HE2 -0.01 0.12 -0.11 -0.04 7.38 7.34 3a0sA1 PHE 494 HZ -0.06 0.01 -0.09 -0.04 7.32 7.14 3a0sA1 ASN 495 H 0.07 0.57 0.39 -0.55 8.53 9.02 3a0sA1 ASN 495 HA -0.18 0.15 0.98 -0.75 4.76 4.96 3a0sA1 ASN 495 HB2 0.09 -0.05 0.22 -0.04 2.88 3.10 3a0sA1 ASN 495 HB3 0.09 0.02 0.04 -0.04 2.79 2.91 3a0sA1 ASN 495 HD21 0.13 -0.01 -0.00 -0.04 7.03 7.11 3a0sA1 ASN 495 HD22 0.19 -0.03 -0.00 -0.04 7.74 7.86 3a0sA1 ILE 496 H -0.30 0.76 0.36 -0.55 8.25 8.51 3a0sA1 ILE 496 HA -0.17 0.31 1.02 -0.75 4.18 4.59 3a0sA1 ILE 496 HB -0.10 -0.06 0.08 -0.04 1.89 1.77 3a0sA1 ILE 496 HG12 -0.14 0.06 -0.18 -0.04 1.49 1.19 3a0sA1 ILE 496 HG13 -0.00 -0.02 -0.52 -0.04 1.21 0.63 3a0sA1 ILE 496 HG23 -0.67 -0.01 -0.17 -0.04 0.93 0.03 3a0sA1 ILE 496 HD13 -0.40 -0.01 -0.14 -0.04 0.88 0.30 3a0sA1 ARG 497 H -0.15 0.62 0.37 -0.55 8.46 8.75 3a0sA1 ARG 497 HA 0.15 0.28 1.22 -0.75 4.34 5.24 3a0sA1 ARG 497 HB2 0.27 0.00 0.04 -0.04 1.90 2.17 3a0sA1 ARG 497 HB3 0.04 -0.07 0.15 -0.04 1.80 1.87 3a0sA1 ARG 497 HG2 0.11 -0.00 -0.29 -0.04 1.67 1.44 3a0sA1 ARG 497 HG3 0.21 0.00 -0.03 -0.04 1.67 1.82 3a0sA1 ARG 497 HD2 0.09 0.00 -0.09 -0.04 3.22 3.18 3a0sA1 ARG 497 HD3 0.13 0.00 -0.05 -0.04 3.22 3.25 3a0sA1 PHE 498 H 0.34 0.72 0.39 -0.55 8.34 9.25 3a0sA1 PHE 498 HA 0.05 0.26 1.00 -0.75 4.62 5.18 3a0sA1 PHE 498 HB2 0.06 -0.04 0.22 -0.04 3.15 3.35 3a0sA1 PHE 498 HB3 0.06 -0.00 -0.04 -0.04 3.06 3.04 3a0sA1 PHE 498 HD2 0.02 0.08 -0.12 -0.04 7.28 7.22 3a0sA1 PHE 498 HE2 -0.04 0.05 -0.10 -0.04 7.38 7.25 3a0sA1 PHE 498 HZ -0.12 -0.05 -0.06 -0.04 7.32 7.05 3a0sA1 SER 499 H 0.16 0.61 0.24 -0.55 8.46 8.93 3a0sA1 SER 499 HA 0.15 0.23 1.01 -0.75 4.49 5.12 3a0sA1 SER 499 HB2 0.12 -0.12 0.16 -0.04 3.95 4.07 3a0sA1 SER 499 HB3 0.11 0.10 -0.02 -0.04 3.93 4.09 3a0sA1 PRO 500 HA 0.15 0.23 0.69 -0.51 4.44 4.99 3a0sA1 PRO 500 HB2 -0.04 0.02 -0.04 -0.04 2.28 2.18 3a0sA1 PRO 500 HB3 0.03 0.04 -0.02 -0.04 2.02 2.03 3a0sA1 PRO 500 HG2 0.03 0.05 -0.13 -0.04 2.03 1.95 3a0sA1 PRO 500 HG3 0.02 0.09 -0.37 -0.04 2.03 1.72 3a0sA1 PRO 500 HD2 0.10 0.06 0.13 -0.04 3.68 3.93 3a0sA1 PRO 500 HD3 0.12 0.19 -0.16 -0.04 3.65 3.76 3a0sA1 PHE 501 H -0.23 0.43 0.32 -0.55 8.34 8.31 3a0sA1 PHE 501 HA 0.03 0.20 0.69 -0.75 4.62 4.79 3a0sA1 PHE 501 HB2 0.03 0.02 0.07 -0.04 3.15 3.24 3a0sA1 PHE 501 HB3 0.04 0.08 -0.16 -0.04 3.06 2.98 3a0sA1 PHE 501 HD2 0.06 0.11 -0.33 -0.04 7.28 7.07 3a0sA1 PHE 501 HE2 0.05 -0.01 -0.31 -0.04 7.38 7.07 3a0sA1 PHE 501 HZ 0.04 0.05 -0.26 -0.04 7.32 7.11 3a0sA1 ARG 502 H 0.17 0.20 0.12 -0.55 8.46 8.40 3a0sA1 ARG 502 HA -0.01 0.20 1.00 -0.75 4.34 4.77 3a0sA1 ARG 502 HB2 0.05 -0.04 -0.08 -0.04 1.90 1.78 3a0sA1 ARG 502 HB3 0.03 0.06 -0.29 -0.04 1.80 1.56 3a0sA1 ARG 502 HG2 -0.04 -0.02 -0.37 -0.04 1.67 1.20 3a0sA1 ARG 502 HG3 -0.01 -0.06 -0.24 -0.04 1.67 1.31 3a0sA1 ARG 502 HD2 0.00 -0.06 -0.08 -0.04 3.22 3.05 3a0sA1 ARG 502 HD3 -0.01 0.27 -0.08 -0.04 3.22 3.37 3a0sA1 ASN 503 H 0.06 0.56 0.16 -0.55 8.53 8.76 3a0sA1 ASN 503 HA 0.14 0.12 0.74 -0.75 4.76 5.00 3a0sA1 ASN 503 HB2 0.10 0.11 0.10 -0.04 2.88 3.15 3a0sA1 ASN 503 HB3 0.05 -0.08 0.15 -0.04 2.79 2.88 3a0sA1 ASN 503 HD21 0.05 0.04 0.03 -0.04 7.03 7.11 3a0sA1 ASN 503 HD22 0.09 0.08 0.04 -0.04 7.74 7.91 3a0sA1 ALA 504 H 0.06 0.17 0.16 -0.55 8.40 8.25 3a0sA1 ALA 504 HA 0.04 0.16 0.27 -0.75 4.34 4.05 3a0sA1 ALA 504 HB3 0.03 0.02 0.08 -0.04 1.41 1.51 3a0sA1 LYS 505 H 0.04 -0.02 -0.13 -0.55 8.42 7.75 3a0sA1 LYS 505 HA 0.02 0.18 0.51 -0.75 4.32 4.27 3a0sA1 LYS 505 HB2 0.03 -0.07 0.07 -0.04 1.87 1.85 3a0sA1 LYS 505 HB3 0.02 0.07 -0.01 -0.04 1.79 1.82 3a0sA1 LYS 505 HG2 0.02 -0.09 0.00 -0.04 1.46 1.36 3a0sA1 LYS 505 HG3 0.02 0.02 0.01 -0.04 1.46 1.47 3a0sA1 LYS 505 HD2 0.01 0.06 -0.01 -0.04 1.69 1.71 3a0sA1 LYS 505 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 3a0sA1 LYS 505 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 3a0sA1 LYS 505 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 3a0sA1 THR 506 H 0.03 -0.04 -0.15 -0.55 8.28 7.57 3a0sA1 THR 506 HA 0.02 0.27 0.78 -0.75 4.39 4.70 3a0sA1 THR 506 HB 0.02 0.07 0.10 -0.04 4.32 4.46 3a0sA1 THR 506 HG23 0.02 -0.00 -0.04 -0.04 1.22 1.16 3a0sA1 GLN 507 H 0.03 0.29 -0.19 -0.55 8.47 8.05 3a0sA1 GLN 507 HA 0.02 0.12 0.23 -0.75 4.36 3.98 3a0sA1 GLN 507 HB2 0.01 0.17 -0.04 -0.04 2.15 2.24 3a0sA1 GLN 507 HB3 0.00 -0.04 0.15 -0.04 2.02 2.10 3a0sA1 GLN 507 HG2 0.01 0.04 -0.28 -0.04 2.40 2.14 3a0sA1 GLN 507 HG3 0.01 -0.03 -0.07 -0.04 2.39 2.27 3a0sA1 GLN 507 HE21 0.02 -0.12 0.02 -0.04 6.97 6.85 3a0sA1 GLN 507 HE22 0.02 0.34 0.06 -0.04 7.69 8.06 3a0sA1 LEU 508 H 0.02 -0.09 -0.44 -0.55 8.37 7.31 3a0sA1 LEU 508 HA -0.00 0.16 0.50 -0.75 4.35 4.24 3a0sA1 LEU 508 HB2 0.02 -0.14 -0.01 -0.04 1.64 1.46 3a0sA1 LEU 508 HB3 0.02 0.14 -0.04 -0.04 1.64 1.72 3a0sA1 LEU 508 HG 0.01 0.09 -0.09 -0.04 1.64 1.61 3a0sA1 LEU 508 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 3a0sA1 LEU 508 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 3a0sA1 LEU 509 H -0.04 0.18 0.20 -0.55 8.37 8.15 3a0sA1 LEU 509 HA -0.10 0.12 0.70 -0.75 4.35 4.31 3a0sA1 LEU 509 HB2 -0.16 -0.02 0.22 -0.04 1.64 1.63 3a0sA1 LEU 509 HB3 -0.38 0.00 0.04 -0.04 1.64 1.26 3a0sA1 LEU 509 HG -0.15 -0.01 0.06 -0.04 1.64 1.50 3a0sA1 LEU 509 HD13 -0.39 0.03 0.05 -0.04 0.93 0.59 3a0sA1 LEU 509 HD23 -0.23 0.02 -0.06 -0.04 0.89 0.58 3a0sA1 GLU 510 H -0.30 0.68 0.46 -0.55 8.60 8.89 3a0sA1 GLU 510 HA -0.03 0.17 0.87 -0.75 4.29 4.55 3a0sA1 GLU 510 HB2 -0.07 0.00 -0.06 -0.04 2.09 1.92 3a0sA1 GLU 510 HB3 0.03 0.00 0.08 -0.04 1.99 2.06 3a0sA1 GLU 510 HG2 0.01 0.12 -0.33 -0.04 2.34 2.11 3a0sA1 GLU 510 HG3 0.07 -0.09 -0.02 -0.04 2.34 2.25 3a0sA1 GLY 511 H -0.37 0.30 0.20 -0.55 8.43 8.01 3a0sA1 GLY 511 HA2 -0.19 0.02 -0.08 -0.51 4.01 3.26 3a0sA1 GLY 511 HA3 -0.17 0.34 0.80 -0.51 4.01 4.47 3a0sA1 VAL 512 H 0.18 0.51 0.22 -0.55 8.24 8.61 3a0sA1 VAL 512 HA 0.28 0.25 0.71 -0.75 4.13 4.62 3a0sA1 VAL 512 HB 0.17 -0.06 -0.01 -0.04 2.12 2.17 3a0sA1 VAL 512 HG13 0.27 -0.01 -0.32 -0.04 0.97 0.87 3a0sA1 VAL 512 HG23 0.24 0.04 -0.30 -0.04 0.95 0.90 3a0sA1 ILE 513 H 0.28 0.70 0.24 -0.55 8.25 8.93 3a0sA1 ILE 513 HA 0.08 0.06 0.93 -0.75 4.18 4.49 3a0sA1 ILE 513 HB 0.06 0.04 0.14 -0.04 1.89 2.09 3a0sA1 ILE 513 HG12 -0.16 -0.05 -0.05 -0.04 1.49 1.19 3a0sA1 ILE 513 HG13 0.05 -0.05 -0.14 -0.04 1.21 1.04 3a0sA1 ILE 513 HG23 -0.04 -0.01 -0.18 -0.04 0.93 0.65 3a0sA1 ILE 513 HD13 -0.22 0.02 -0.07 -0.04 0.88 0.57 3a0sA1 ILE 514 H -0.04 0.74 0.39 -0.55 8.25 8.79 3a0sA1 ILE 514 HA -0.27 0.43 1.12 -0.75 4.18 4.71 3a0sA1 ILE 514 HB -0.15 -0.05 0.21 -0.04 1.89 1.87 3a0sA1 ILE 514 HG12 -0.09 0.02 -0.13 -0.04 1.49 1.25 3a0sA1 ILE 514 HG13 0.03 -0.01 -0.27 -0.04 1.21 0.91 3a0sA1 ILE 514 HG23 -0.54 -0.00 -0.12 -0.04 0.93 0.23 3a0sA1 ILE 514 HD13 0.07 -0.02 -0.12 -0.04 0.88 0.77 3a0sA1 THR 515 H -0.21 0.61 0.33 -0.55 8.28 8.47 3a0sA1 THR 515 HA -0.13 0.28 1.04 -0.75 4.39 4.83 3a0sA1 THR 515 HB -0.04 -0.04 0.10 -0.04 4.32 4.30 3a0sA1 THR 515 HG23 -0.04 -0.01 -0.13 -0.04 1.22 0.99 3a0sA1 ILE 516 H -0.14 0.61 0.30 -0.55 8.25 8.47 3a0sA1 ILE 516 HA -0.10 0.38 1.00 -0.75 4.18 4.70 3a0sA1 ILE 516 HB -0.24 -0.10 0.06 -0.04 1.89 1.57 3a0sA1 ILE 516 HG12 -0.23 0.06 -0.15 -0.04 1.49 1.13 3a0sA1 ILE 516 HG13 -0.21 -0.08 -0.35 -0.04 1.21 0.53 3a0sA1 ILE 516 HG23 -0.36 0.02 -0.18 -0.04 0.93 0.37 3a0sA1 ILE 516 HD13 -0.09 -0.01 -0.14 -0.04 0.88 0.60 3a0sA1 ASP 517 H 0.06 0.71 0.39 -0.55 8.40 9.01 3a0sA1 ASP 517 HA 0.05 0.05 1.01 -0.75 4.63 4.98 3a0sA1 ASP 517 HB2 0.07 -0.01 0.08 -0.04 2.71 2.81 3a0sA1 ASP 517 HB3 0.04 0.15 0.12 -0.04 2.70 2.96 3a0sA1 ASP 518 H 0.08 0.63 0.22 -0.55 8.40 8.79 3a0sA1 ASP 518 HA -0.17 0.16 0.57 -0.75 4.63 4.43 3a0sA1 ASP 518 HB2 -0.01 0.34 0.25 -0.04 2.71 3.25 3a0sA1 ASP 518 HB3 -0.09 -0.06 0.14 -0.04 2.70 2.65