============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 1 1.000 7.858 -4.212 21.935 -99.200 -91.000 PHE 13 1.000 6.164 -1.965 6.348 -99.200 -91.000 PHE 27 1.000 4.602 1.306 14.215 -99.200 -91.000 PHE 32 1.000 13.889 -5.333 8.587 -99.200 -91.000 TYR 38 0.840 18.920 -8.958 13.592 -99.200 -91.000 PHE 50 1.000 19.481 -3.950 12.810 -99.200 -91.000 TYR 81 0.840 27.306 -8.949 5.776 -99.200 -91.000 PHE 88 1.000 19.591 -8.977 3.214 -99.200 -91.000 TRP 89 1.040 24.236 -8.284 -4.134 -99.200 -91.000 TRP6 89 1.020 25.194 -6.144 -4.415 -99.200 -91.000 PHE 92 1.000 17.078 1.746 2.191 -99.200 -91.000 HIS 93 0.900 12.221 4.814 -2.689 -99.200 -91.000 TYR 106 0.840 6.034 8.637 12.217 -99.200 -91.000 PHE 107 1.000 13.898 10.361 7.171 -99.200 -91.000 HIS 117 0.900 24.376 -3.791 -8.999 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2v1aA1 PHE 403 HA 0.01 -0.04 0.20 -0.75 4.62 4.03 2v1aA1 PHE 403 HB2 0.00 -0.15 0.03 -0.04 3.15 2.98 2v1aA1 PHE 403 HB3 0.00 0.04 -0.08 -0.04 3.06 2.98 2v1aA1 PHE 403 HD2 -0.01 -0.04 -0.01 -0.04 7.28 7.17 2v1aA1 PHE 403 HE2 -0.03 0.02 0.00 -0.04 7.38 7.34 2v1aA1 PHE 403 HZ -0.03 0.03 -0.01 -0.04 7.32 7.28 2v1aA1 LEU 404 H 0.03 0.08 0.07 -0.55 8.37 8.01 2v1aA1 LEU 404 HA 0.06 0.01 0.44 -0.75 4.35 4.11 2v1aA1 LEU 404 HB2 0.04 -0.01 0.05 -0.04 1.64 1.68 2v1aA1 LEU 404 HB3 0.04 0.03 0.06 -0.04 1.64 1.73 2v1aA1 LEU 404 HG -0.01 -0.01 0.08 -0.04 1.64 1.67 2v1aA1 LEU 404 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 2v1aA1 LEU 404 HD23 0.02 0.00 0.00 -0.04 0.89 0.87 2v1aA1 ALA 405 H 0.07 0.07 0.17 -0.55 8.40 8.16 2v1aA1 ALA 405 HA 0.10 0.02 0.47 -0.75 4.34 4.18 2v1aA1 ALA 405 HB3 0.06 0.00 0.05 -0.04 1.41 1.47 2v1aA1 THR 406 H 0.13 0.06 0.20 -0.55 8.28 8.13 2v1aA1 THR 406 HA 0.07 0.22 0.69 -0.75 4.39 4.62 2v1aA1 THR 406 HB 0.05 -0.03 0.17 -0.04 4.32 4.47 2v1aA1 THR 406 HG23 0.24 0.06 0.07 -0.04 1.22 1.55 2v1aA1 THR 407 H 0.03 0.21 0.13 -0.55 8.28 8.10 2v1aA1 THR 407 HA 0.03 0.13 0.42 -0.75 4.39 4.21 2v1aA1 THR 407 HB 0.00 -0.00 0.09 -0.04 4.32 4.36 2v1aA1 THR 407 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 2v1aA1 LEU 408 H -0.02 0.10 -0.17 -0.55 8.37 7.73 2v1aA1 LEU 408 HA 0.01 0.11 0.38 -0.75 4.35 4.10 2v1aA1 LEU 408 HB2 -0.15 0.09 0.04 -0.04 1.64 1.57 2v1aA1 LEU 408 HB3 -0.17 -0.08 0.02 -0.04 1.64 1.37 2v1aA1 LEU 408 HG 0.19 -0.02 -0.33 -0.04 1.64 1.43 2v1aA1 LEU 408 HD13 -0.14 0.03 -0.08 -0.04 0.93 0.70 2v1aA1 LEU 408 HD23 -0.53 0.01 -0.11 -0.04 0.89 0.22 2v1aA1 GLU 409 H 0.06 0.09 -0.34 -0.55 8.60 7.87 2v1aA1 GLU 409 HA 0.03 0.05 0.35 -0.75 4.29 3.96 2v1aA1 GLU 409 HB2 0.08 0.00 0.15 -0.04 2.09 2.29 2v1aA1 GLU 409 HB3 0.03 0.03 0.17 -0.04 1.99 2.18 2v1aA1 GLU 409 HG2 0.05 -0.05 -0.25 -0.04 2.34 2.06 2v1aA1 GLU 409 HG3 0.15 -0.06 -0.04 -0.04 2.34 2.35 2v1aA1 ARG 410 H 0.07 0.37 -0.55 -0.55 8.46 7.80 2v1aA1 ARG 410 HA 0.05 0.02 0.78 -0.75 4.34 4.44 2v1aA1 ARG 410 HB2 0.04 0.13 0.09 -0.04 1.90 2.12 2v1aA1 ARG 410 HB3 0.04 -0.04 0.11 -0.04 1.80 1.86 2v1aA1 ARG 410 HG2 0.04 -0.05 -0.02 -0.04 1.67 1.60 2v1aA1 ARG 410 HG3 0.04 0.07 -0.18 -0.04 1.67 1.57 2v1aA1 ARG 410 HD2 0.03 -0.02 -0.09 -0.04 3.22 3.10 2v1aA1 ARG 410 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.17 2v1aA1 ILE 411 H 0.14 0.37 -0.17 -0.55 8.25 8.03 2v1aA1 ILE 411 HA 0.08 0.02 0.54 -0.75 4.18 4.06 2v1aA1 ILE 411 HB 0.36 0.09 0.14 -0.04 1.89 2.45 2v1aA1 ILE 411 HG12 0.04 -0.03 0.04 -0.04 1.49 1.50 2v1aA1 ILE 411 HG13 0.07 0.09 0.14 -0.04 1.21 1.47 2v1aA1 ILE 411 HG23 0.08 -0.03 -0.17 -0.04 0.93 0.77 2v1aA1 ILE 411 HD13 -0.05 -0.01 -0.01 -0.04 0.88 0.77 2v1aA1 GLU 412 H 0.07 0.13 0.12 -0.55 8.60 8.38 2v1aA1 GLU 412 HA 0.07 0.06 0.23 -0.75 4.29 3.90 2v1aA1 GLU 412 HB2 0.04 -0.02 0.22 -0.04 2.09 2.29 2v1aA1 GLU 412 HB3 0.04 0.06 0.11 -0.04 1.99 2.16 2v1aA1 GLU 412 HG2 0.04 -0.04 0.18 -0.04 2.34 2.47 2v1aA1 GLU 412 HG3 0.04 -0.01 0.11 -0.04 2.34 2.44 2v1aA1 LYS 413 H 0.17 0.67 0.15 -0.55 8.42 8.85 2v1aA1 LYS 413 HA 0.11 0.14 0.72 -0.75 4.32 4.54 2v1aA1 LYS 413 HB2 0.28 -0.01 -0.20 -0.04 1.87 1.90 2v1aA1 LYS 413 HB3 0.18 0.04 -0.05 -0.04 1.79 1.92 2v1aA1 LYS 413 HG2 0.09 -0.09 -0.60 -0.04 1.46 0.81 2v1aA1 LYS 413 HG3 0.06 0.00 -0.14 -0.04 1.46 1.34 2v1aA1 LYS 413 HD2 0.07 -0.02 0.02 -0.04 1.69 1.71 2v1aA1 LYS 413 HD3 0.07 0.16 0.13 -0.04 1.68 2.00 2v1aA1 LYS 413 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 2v1aA1 LYS 413 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 2v1aA1 ASN 414 H 0.15 0.25 0.17 -0.55 8.53 8.55 2v1aA1 ASN 414 HA 0.15 -0.07 0.68 -0.75 4.76 4.76 2v1aA1 ASN 414 HB2 0.19 0.31 0.35 -0.04 2.88 3.69 2v1aA1 ASN 414 HB3 0.29 -0.02 0.04 -0.04 2.79 3.05 2v1aA1 ASN 414 HD21 0.02 -0.01 0.02 -0.04 7.03 7.01 2v1aA1 ASN 414 HD22 0.10 0.29 0.11 -0.04 7.74 8.20 2v1aA1 PHE 415 H -0.17 0.17 0.35 -0.55 8.34 8.14 2v1aA1 PHE 415 HA 0.06 0.22 0.66 -0.75 4.62 4.81 2v1aA1 PHE 415 HB2 0.03 0.12 0.15 -0.04 3.15 3.41 2v1aA1 PHE 415 HB3 0.05 0.04 -0.13 -0.04 3.06 2.99 2v1aA1 PHE 415 HD2 0.02 -0.00 -0.41 -0.04 7.28 6.85 2v1aA1 PHE 415 HE2 -0.01 0.02 -0.14 -0.04 7.38 7.21 2v1aA1 PHE 415 HZ -0.03 0.19 -0.19 -0.04 7.32 7.25 2v1aA1 VAL 416 H 0.14 0.60 0.42 -0.55 8.24 8.85 2v1aA1 VAL 416 HA -0.15 0.00 0.84 -0.75 4.13 4.06 2v1aA1 VAL 416 HB -0.15 0.00 0.16 -0.04 2.12 2.08 2v1aA1 VAL 416 HG13 -0.93 0.01 -0.05 -0.04 0.97 -0.04 2v1aA1 VAL 416 HG23 -0.06 -0.01 -0.08 -0.04 0.95 0.75 2v1aA1 ILE 417 H 0.10 0.61 0.39 -0.55 8.25 8.80 2v1aA1 ILE 417 HA 0.15 0.37 1.08 -0.75 4.18 5.02 2v1aA1 ILE 417 HB 0.25 -0.13 0.16 -0.04 1.89 2.12 2v1aA1 ILE 417 HG12 0.10 0.08 -0.03 -0.04 1.49 1.60 2v1aA1 ILE 417 HG13 0.31 -0.14 -0.32 -0.04 1.21 1.02 2v1aA1 ILE 417 HG23 -0.04 0.03 -0.06 -0.04 0.93 0.82 2v1aA1 ILE 417 HD13 -0.08 0.01 -0.09 -0.04 0.88 0.68 2v1aA1 THR 418 H 0.19 0.58 0.32 -0.55 8.28 8.81 2v1aA1 THR 418 HA 0.08 0.24 1.05 -0.75 4.39 5.01 2v1aA1 THR 418 HB 0.09 0.17 -0.39 -0.04 4.32 4.15 2v1aA1 THR 418 HG23 0.04 -0.04 -0.28 -0.04 1.22 0.90 2v1aA1 ASP 419 H 0.12 0.53 0.06 -0.55 8.40 8.56 2v1aA1 ASP 419 HA 0.32 0.27 1.01 -0.75 4.63 5.48 2v1aA1 ASP 419 HB2 0.22 -0.00 -0.00 -0.04 2.71 2.89 2v1aA1 ASP 419 HB3 0.11 0.02 0.18 -0.04 2.70 2.97 2v1aA1 PRO 420 HA 0.12 0.06 0.44 -0.51 4.44 4.55 2v1aA1 PRO 420 HB2 0.16 0.07 -0.02 -0.04 2.28 2.45 2v1aA1 PRO 420 HB3 0.35 -0.01 0.00 -0.04 2.02 2.32 2v1aA1 PRO 420 HG2 0.03 0.13 -0.12 -0.04 2.03 2.03 2v1aA1 PRO 420 HG3 0.13 -0.00 -0.20 -0.04 2.03 1.91 2v1aA1 PRO 420 HD2 0.09 0.39 0.25 -0.04 3.68 4.36 2v1aA1 PRO 420 HD3 0.28 0.05 -0.03 -0.04 3.65 3.91 2v1aA1 ARG 421 H 0.06 0.06 -0.39 -0.55 8.46 7.64 2v1aA1 ARG 421 HA 0.03 0.12 0.63 -0.75 4.34 4.37 2v1aA1 ARG 421 HB2 0.03 -0.03 0.01 -0.04 1.90 1.87 2v1aA1 ARG 421 HB3 0.02 -0.00 0.01 -0.04 1.80 1.78 2v1aA1 ARG 421 HG2 -0.00 0.02 0.02 -0.04 1.67 1.67 2v1aA1 ARG 421 HG3 -0.02 0.02 0.01 -0.04 1.67 1.64 2v1aA1 ARG 421 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 2v1aA1 ARG 421 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 2v1aA1 LEU 422 H 0.05 0.30 -0.18 -0.55 8.37 7.99 2v1aA1 LEU 422 HA 0.02 0.15 0.68 -0.75 4.35 4.45 2v1aA1 LEU 422 HB2 0.03 0.06 0.07 -0.04 1.64 1.76 2v1aA1 LEU 422 HB3 0.02 0.07 0.06 -0.04 1.64 1.75 2v1aA1 LEU 422 HG 0.05 -0.10 -0.03 -0.04 1.64 1.52 2v1aA1 LEU 422 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 2v1aA1 LEU 422 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 2v1aA1 PRO 423 HA 0.01 -0.00 0.41 -0.51 4.44 4.35 2v1aA1 PRO 423 HB2 0.00 0.04 0.10 -0.04 2.28 2.38 2v1aA1 PRO 423 HB3 0.01 0.01 0.08 -0.04 2.02 2.07 2v1aA1 PRO 423 HG2 0.01 0.03 0.10 -0.04 2.03 2.12 2v1aA1 PRO 423 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 2v1aA1 PRO 423 HD2 0.01 0.10 0.19 -0.04 3.68 3.93 2v1aA1 PRO 423 HD3 0.01 0.16 0.24 -0.04 3.65 4.02 2v1aA1 ASP 424 H 0.01 0.13 0.18 -0.55 8.40 8.18 2v1aA1 ASP 424 HA 0.00 -0.01 0.28 -0.75 4.63 4.14 2v1aA1 ASP 424 HB2 0.00 -0.05 -0.31 -0.04 2.71 2.32 2v1aA1 ASP 424 HB3 0.00 0.15 0.04 -0.04 2.70 2.86 2v1aA1 ASN 425 H 0.03 0.45 -0.26 -0.55 8.53 8.20 2v1aA1 ASN 425 HA 0.06 0.17 0.13 -0.75 4.76 4.36 2v1aA1 ASN 425 HB2 0.01 0.01 -0.14 -0.04 2.88 2.72 2v1aA1 ASN 425 HB3 -0.02 0.01 -0.17 -0.04 2.79 2.57 2v1aA1 ASN 425 HD21 -0.33 -0.03 -0.10 -0.04 7.03 6.53 2v1aA1 ASN 425 HD22 -0.17 -0.01 -0.08 -0.04 7.74 7.44 2v1aA1 PRO 426 HA 0.01 0.11 0.08 -0.51 4.44 4.14 2v1aA1 PRO 426 HB2 -0.02 -0.06 -0.27 -0.04 2.28 1.90 2v1aA1 PRO 426 HB3 0.00 0.17 -0.47 -0.04 2.02 1.68 2v1aA1 PRO 426 HG2 0.00 -0.08 -0.11 -0.04 2.03 1.80 2v1aA1 PRO 426 HG3 0.00 0.11 -0.12 -0.04 2.03 1.98 2v1aA1 PRO 426 HD2 0.04 0.22 0.05 -0.04 3.68 3.94 2v1aA1 PRO 426 HD3 0.02 0.31 -0.52 -0.04 3.65 3.42 2v1aA1 ILE 427 H 0.01 0.63 0.22 -0.55 8.25 8.55 2v1aA1 ILE 427 HA -0.01 0.07 0.54 -0.75 4.18 4.02 2v1aA1 ILE 427 HB -0.02 0.12 0.17 -0.04 1.89 2.12 2v1aA1 ILE 427 HG12 -0.06 -0.10 -0.01 -0.04 1.49 1.29 2v1aA1 ILE 427 HG13 0.03 0.10 0.13 -0.04 1.21 1.42 2v1aA1 ILE 427 HG23 -0.09 -0.01 -0.27 -0.04 0.93 0.52 2v1aA1 ILE 427 HD13 0.13 0.00 -0.08 -0.04 0.88 0.90 2v1aA1 ILE 428 H -0.05 0.61 0.53 -0.55 8.25 8.80 2v1aA1 ILE 428 HA -0.25 0.17 0.96 -0.75 4.18 4.31 2v1aA1 ILE 428 HB -0.41 -0.02 0.08 -0.04 1.89 1.49 2v1aA1 ILE 428 HG12 -0.00 0.00 -0.13 -0.04 1.49 1.31 2v1aA1 ILE 428 HG13 -0.07 -0.04 -0.08 -0.04 1.21 0.99 2v1aA1 ILE 428 HG23 -0.06 0.03 -0.10 -0.04 0.93 0.76 2v1aA1 ILE 428 HD13 -0.09 -0.00 -0.09 -0.04 0.88 0.65 2v1aA1 PHE 429 H 0.01 0.33 0.38 -0.55 8.34 8.51 2v1aA1 PHE 429 HA -0.06 0.22 0.77 -0.75 4.62 4.79 2v1aA1 PHE 429 HB2 0.01 -0.06 0.08 -0.04 3.15 3.13 2v1aA1 PHE 429 HB3 0.01 -0.03 -0.04 -0.04 3.06 2.97 2v1aA1 PHE 429 HD2 -0.07 -0.05 -0.02 -0.04 7.28 7.11 2v1aA1 PHE 429 HE2 -0.07 0.00 -0.02 -0.04 7.38 7.25 2v1aA1 PHE 429 HZ -0.02 0.01 -0.01 -0.04 7.32 7.27 2v1aA1 ALA 430 H 0.04 0.30 0.11 -0.55 8.40 8.29 2v1aA1 ALA 430 HA -0.29 0.15 0.92 -0.75 4.34 4.36 2v1aA1 ALA 430 HB3 -0.06 0.02 -0.03 -0.04 1.41 1.29 2v1aA1 SER 431 H -0.61 0.49 0.34 -0.55 8.46 8.14 2v1aA1 SER 431 HA -0.21 0.14 0.65 -0.75 4.49 4.31 2v1aA1 SER 431 HB2 -0.18 0.22 0.31 -0.04 3.95 4.27 2v1aA1 SER 431 HB3 -1.26 0.04 0.26 -0.04 3.93 2.93 2v1aA1 ASP 432 H -0.01 0.73 0.40 -0.55 8.40 8.97 2v1aA1 ASP 432 HA 0.04 0.08 0.52 -0.75 4.63 4.51 2v1aA1 ASP 432 HB2 0.02 0.08 0.21 -0.04 2.71 2.98 2v1aA1 ASP 432 HB3 0.02 -0.01 0.03 -0.04 2.70 2.70 2v1aA1 SER 433 H 0.02 0.23 -0.14 -0.55 8.46 8.03 2v1aA1 SER 433 HA 0.02 0.00 0.41 -0.75 4.49 4.16 2v1aA1 SER 433 HB2 0.06 0.00 -0.17 -0.04 3.95 3.79 2v1aA1 SER 433 HB3 0.05 0.00 -0.20 -0.04 3.93 3.74 2v1aA1 PHE 434 H 0.12 0.17 -0.17 -0.55 8.34 7.91 2v1aA1 PHE 434 HA -0.01 0.03 0.43 -0.75 4.62 4.32 2v1aA1 PHE 434 HB2 -0.06 -0.16 0.19 -0.04 3.15 3.08 2v1aA1 PHE 434 HB3 -0.08 0.22 0.12 -0.04 3.06 3.29 2v1aA1 PHE 434 HD2 0.05 0.00 -0.19 -0.04 7.28 7.10 2v1aA1 PHE 434 HE2 0.11 0.03 -0.14 -0.04 7.38 7.34 2v1aA1 PHE 434 HZ 0.05 0.03 -0.10 -0.04 7.32 7.27 2v1aA1 LEU 435 H 0.14 0.43 -0.24 -0.55 8.37 8.15 2v1aA1 LEU 435 HA 0.03 -0.00 0.42 -0.75 4.35 4.04 2v1aA1 LEU 435 HB2 0.05 0.07 0.11 -0.04 1.64 1.84 2v1aA1 LEU 435 HB3 0.06 0.21 0.05 -0.04 1.64 1.92 2v1aA1 LEU 435 HG 0.16 0.16 -0.09 -0.04 1.64 1.83 2v1aA1 LEU 435 HD13 0.07 -0.04 -0.02 -0.04 0.93 0.89 2v1aA1 LEU 435 HD23 0.21 -0.02 -0.33 -0.04 0.89 0.71 2v1aA1 GLN 436 H -0.01 0.44 -0.15 -0.55 8.47 8.21 2v1aA1 GLN 436 HA -0.04 0.05 0.45 -0.75 4.36 4.07 2v1aA1 GLN 436 HB2 -0.01 0.01 0.11 -0.04 2.15 2.22 2v1aA1 GLN 436 HB3 -0.03 0.05 0.16 -0.04 2.02 2.16 2v1aA1 GLN 436 HG2 -0.04 0.01 -0.16 -0.04 2.40 2.17 2v1aA1 GLN 436 HG3 -0.03 -0.00 0.03 -0.04 2.39 2.34 2v1aA1 GLN 436 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 2v1aA1 GLN 436 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.62 2v1aA1 LEU 437 H -0.12 0.47 -0.16 -0.55 8.37 8.02 2v1aA1 LEU 437 HA -0.19 0.03 0.38 -0.75 4.35 3.82 2v1aA1 LEU 437 HB2 -0.18 -0.05 0.07 -0.04 1.64 1.44 2v1aA1 LEU 437 HB3 -0.26 0.09 0.17 -0.04 1.64 1.60 2v1aA1 LEU 437 HG -0.61 0.04 -0.36 -0.04 1.64 0.68 2v1aA1 LEU 437 HD13 -0.71 -0.01 -0.04 -0.04 0.93 0.13 2v1aA1 LEU 437 HD23 -0.24 -0.03 -0.09 -0.04 0.89 0.49 2v1aA1 THR 438 H -0.25 0.44 -0.16 -0.55 8.28 7.76 2v1aA1 THR 438 HA -0.08 0.12 0.44 -0.75 4.39 4.11 2v1aA1 THR 438 HB 0.26 -0.01 0.08 -0.04 4.32 4.62 2v1aA1 THR 438 HG23 -0.54 0.01 -0.07 -0.04 1.22 0.58 2v1aA1 GLU 439 H -0.10 0.45 -0.25 -0.55 8.60 8.15 2v1aA1 GLU 439 HA -0.09 0.12 0.29 -0.75 4.29 3.86 2v1aA1 GLU 439 HB2 -0.25 -0.03 0.28 -0.04 2.09 2.06 2v1aA1 GLU 439 HB3 -0.15 -0.03 0.19 -0.04 1.99 1.96 2v1aA1 GLU 439 HG2 -0.08 0.05 -0.02 -0.04 2.34 2.25 2v1aA1 GLU 439 HG3 -0.10 0.10 -0.41 -0.04 2.34 1.89 2v1aA1 TYR 440 H 0.09 0.03 -0.33 -0.55 8.29 7.53 2v1aA1 TYR 440 HA -0.03 0.12 0.73 -0.75 4.56 4.63 2v1aA1 TYR 440 HB2 0.01 -0.06 -0.07 -0.04 3.06 2.90 2v1aA1 TYR 440 HB3 -0.05 0.09 -0.02 -0.04 2.98 2.97 2v1aA1 TYR 440 HD2 -0.04 -0.06 -0.08 -0.04 7.15 6.94 2v1aA1 TYR 440 HE2 0.05 0.05 -0.05 -0.04 6.85 6.87 2v1aA1 SER 441 H 0.10 0.13 0.14 -0.55 8.46 8.29 2v1aA1 SER 441 HA 0.06 0.19 0.76 -0.75 4.49 4.74 2v1aA1 SER 441 HB2 0.06 0.00 0.13 -0.04 3.95 4.09 2v1aA1 SER 441 HB3 0.04 0.11 0.11 -0.04 3.93 4.15 2v1aA1 ARG 442 H 0.07 0.22 0.12 -0.55 8.46 8.31 2v1aA1 ARG 442 HA 0.03 0.06 0.33 -0.75 4.34 4.01 2v1aA1 ARG 442 HB2 0.06 0.01 0.12 -0.04 1.90 2.05 2v1aA1 ARG 442 HB3 0.10 0.11 0.13 -0.04 1.80 2.09 2v1aA1 ARG 442 HG2 -0.15 0.02 -0.13 -0.04 1.67 1.36 2v1aA1 ARG 442 HG3 -0.04 -0.08 0.01 -0.04 1.67 1.52 2v1aA1 ARG 442 HD2 0.13 0.36 -0.06 -0.04 3.22 3.61 2v1aA1 ARG 442 HD3 0.02 -0.03 -0.06 -0.04 3.22 3.11 2v1aA1 GLU 443 H 0.09 0.09 -0.12 -0.55 8.60 8.10 2v1aA1 GLU 443 HA -0.03 0.11 0.35 -0.75 4.29 3.97 2v1aA1 GLU 443 HB2 0.23 0.07 0.09 -0.04 2.09 2.44 2v1aA1 GLU 443 HB3 0.09 -0.06 0.02 -0.04 1.99 2.00 2v1aA1 GLU 443 HG2 0.14 0.04 0.08 -0.04 2.34 2.56 2v1aA1 GLU 443 HG3 0.17 0.01 0.01 -0.04 2.34 2.49 2v1aA1 GLU 444 H 0.02 0.09 -0.53 -0.55 8.60 7.63 2v1aA1 GLU 444 HA -0.03 0.10 0.36 -0.75 4.29 3.95 2v1aA1 GLU 444 HB2 0.08 0.09 0.09 -0.04 2.09 2.31 2v1aA1 GLU 444 HB3 0.02 0.03 -0.00 -0.04 1.99 2.00 2v1aA1 GLU 444 HG2 0.03 0.06 0.02 -0.04 2.34 2.40 2v1aA1 GLU 444 HG3 0.04 -0.10 0.01 -0.04 2.34 2.25 2v1aA1 ILE 445 H -0.10 0.26 -0.28 -0.55 8.25 7.57 2v1aA1 ILE 445 HA -0.34 0.23 0.87 -0.75 4.18 4.18 2v1aA1 ILE 445 HB -0.06 -0.07 -0.02 -0.04 1.89 1.69 2v1aA1 ILE 445 HG12 0.01 0.14 -0.04 -0.04 1.49 1.55 2v1aA1 ILE 445 HG13 -0.02 0.05 -0.20 -0.04 1.21 1.00 2v1aA1 ILE 445 HG23 -0.73 -0.01 -0.22 -0.04 0.93 -0.08 2v1aA1 ILE 445 HD13 0.33 -0.04 -0.17 -0.04 0.88 0.96 2v1aA1 LEU 446 H -0.17 0.38 0.03 -0.55 8.37 8.07 2v1aA1 LEU 446 HA -0.16 0.02 0.48 -0.75 4.35 3.93 2v1aA1 LEU 446 HB2 -0.40 0.04 0.07 -0.04 1.64 1.30 2v1aA1 LEU 446 HB3 -0.35 0.02 -0.01 -0.04 1.64 1.26 2v1aA1 LEU 446 HG -0.33 0.17 -0.00 -0.04 1.64 1.43 2v1aA1 LEU 446 HD13 -1.08 -0.01 -0.05 -0.04 0.93 -0.26 2v1aA1 LEU 446 HD23 -0.24 -0.02 -0.23 -0.04 0.89 0.36 2v1aA1 GLY 447 H -0.11 0.67 0.30 -0.55 8.43 8.75 2v1aA1 GLY 447 HA2 -0.05 -0.02 0.30 -0.51 4.01 3.73 2v1aA1 GLY 447 HA3 -0.07 0.08 0.53 -0.51 4.01 4.04 2v1aA1 ARG 448 H -0.03 0.38 -0.13 -0.55 8.46 8.13 2v1aA1 ARG 448 HA 0.01 0.16 0.89 -0.75 4.34 4.65 2v1aA1 ARG 448 HB2 0.00 0.09 0.04 -0.04 1.90 1.99 2v1aA1 ARG 448 HB3 0.09 -0.02 0.01 -0.04 1.80 1.85 2v1aA1 ARG 448 HG2 -0.05 -0.03 -0.07 -0.04 1.67 1.47 2v1aA1 ARG 448 HG3 -0.09 0.10 -0.39 -0.04 1.67 1.26 2v1aA1 ARG 448 HD2 -0.18 0.10 0.02 -0.04 3.22 3.12 2v1aA1 ARG 448 HD3 -0.39 -0.03 0.10 -0.04 3.22 2.87 2v1aA1 ASN 449 H 0.05 0.16 0.13 -0.55 8.53 8.33 2v1aA1 ASN 449 HA 0.01 0.19 0.57 -0.75 4.76 4.78 2v1aA1 ASN 449 HB2 0.00 0.28 0.12 -0.04 2.88 3.25 2v1aA1 ASN 449 HB3 0.01 -0.08 0.11 -0.04 2.79 2.79 2v1aA1 ASN 449 HD21 -0.05 -0.10 -0.03 -0.04 7.03 6.81 2v1aA1 ASN 449 HD22 -0.02 0.59 0.04 -0.04 7.74 8.31 2v1aA1 CYS 450 H -0.08 0.23 0.14 -0.55 8.50 8.24 2v1aA1 CYS 450 HA -0.51 0.00 0.25 -0.75 4.58 3.56 2v1aA1 CYS 450 HB2 -0.18 0.02 0.01 -0.04 2.97 2.78 2v1aA1 CYS 450 HB3 -0.28 0.00 0.04 -0.04 2.97 2.69 2v1aA1 ARG 451 H -0.13 0.14 -0.54 -0.55 8.46 7.38 2v1aA1 ARG 451 HA -0.19 0.05 0.35 -0.75 4.34 3.80 2v1aA1 ARG 451 HB2 -0.08 0.02 0.06 -0.04 1.90 1.86 2v1aA1 ARG 451 HB3 -0.09 -0.02 0.02 -0.04 1.80 1.67 2v1aA1 ARG 451 HG2 -0.02 -0.01 -0.08 -0.04 1.67 1.52 2v1aA1 ARG 451 HG3 -0.01 0.09 -0.29 -0.04 1.67 1.41 2v1aA1 ARG 451 HD2 -0.01 0.04 -0.06 -0.04 3.22 3.15 2v1aA1 ARG 451 HD3 -0.03 -0.01 -0.06 -0.04 3.22 3.08 2v1aA1 PHE 452 H -0.17 0.24 -0.39 -0.55 8.34 7.47 2v1aA1 PHE 452 HA -0.03 0.09 0.44 -0.75 4.62 4.36 2v1aA1 PHE 452 HB2 -0.04 0.04 0.06 -0.04 3.15 3.17 2v1aA1 PHE 452 HB3 -0.06 0.00 0.06 -0.04 3.06 3.02 2v1aA1 PHE 452 HD2 -0.10 0.12 -0.18 -0.04 7.28 7.08 2v1aA1 PHE 452 HE2 -0.19 0.01 -0.18 -0.04 7.38 6.97 2v1aA1 PHE 452 HZ -0.00 -0.06 -0.11 -0.04 7.32 7.11 2v1aA1 LEU 453 H -0.52 0.36 -0.40 -0.55 8.37 7.27 2v1aA1 LEU 453 HA 0.09 0.25 0.50 -0.75 4.35 4.43 2v1aA1 LEU 453 HB2 -0.24 0.05 0.02 -0.04 1.64 1.43 2v1aA1 LEU 453 HB3 -0.08 -0.13 0.07 -0.04 1.64 1.46 2v1aA1 LEU 453 HG -0.68 -0.02 -0.03 -0.04 1.64 0.87 2v1aA1 LEU 453 HD13 0.07 -0.03 -0.06 -0.04 0.93 0.88 2v1aA1 LEU 453 HD23 0.24 0.02 -0.04 -0.04 0.89 1.07 2v1aA1 GLN 454 H -0.09 0.45 -0.31 -0.55 8.47 7.97 2v1aA1 GLN 454 HA -0.02 0.05 0.64 -0.75 4.36 4.28 2v1aA1 GLN 454 HB2 -0.08 0.15 0.07 -0.04 2.15 2.26 2v1aA1 GLN 454 HB3 -0.07 -0.04 0.04 -0.04 2.02 1.91 2v1aA1 GLN 454 HG2 -0.11 -0.03 -0.04 -0.04 2.40 2.18 2v1aA1 GLN 454 HG3 -0.14 -0.08 -0.07 -0.04 2.39 2.06 2v1aA1 GLN 454 HE21 -0.12 -0.03 -0.06 -0.04 6.97 6.72 2v1aA1 GLN 454 HE22 -0.18 -0.01 -0.11 -0.04 7.69 7.36 2v1aA1 GLY 455 H 0.01 0.10 0.17 -0.55 8.43 8.16 2v1aA1 GLY 455 HA2 -0.32 0.22 0.59 -0.51 4.01 3.99 2v1aA1 GLY 455 HA3 -1.10 0.07 0.25 -0.51 4.01 2.72 2v1aA1 PRO 456 HA -0.07 0.10 0.35 -0.51 4.44 4.32 2v1aA1 PRO 456 HB2 -0.02 0.01 0.03 -0.04 2.28 2.26 2v1aA1 PRO 456 HB3 -0.04 0.04 0.09 -0.04 2.02 2.06 2v1aA1 PRO 456 HG2 -0.11 0.07 0.07 -0.04 2.03 2.02 2v1aA1 PRO 456 HG3 -0.12 0.06 0.08 -0.04 2.03 2.01 2v1aA1 PRO 456 HD2 -0.55 0.12 0.15 -0.04 3.68 3.36 2v1aA1 PRO 456 HD3 -0.38 0.20 0.20 -0.04 3.65 3.62 2v1aA1 GLU 457 H 0.18 0.10 -0.26 -0.55 8.60 8.08 2v1aA1 GLU 457 HA -0.01 0.20 0.67 -0.75 4.29 4.39 2v1aA1 GLU 457 HB2 0.02 0.01 -0.01 -0.04 2.09 2.07 2v1aA1 GLU 457 HB3 -0.08 -0.04 0.11 -0.04 1.99 1.94 2v1aA1 GLU 457 HG2 0.00 0.03 -0.02 -0.04 2.34 2.31 2v1aA1 GLU 457 HG3 0.05 -0.03 -0.11 -0.04 2.34 2.21 2v1aA1 THR 458 H 0.03 0.37 -0.32 -0.55 8.28 7.81 2v1aA1 THR 458 HA -0.14 -0.06 0.64 -0.75 4.39 4.07 2v1aA1 THR 458 HB -0.04 0.10 0.11 -0.04 4.32 4.44 2v1aA1 THR 458 HG23 -0.09 -0.01 -0.08 -0.04 1.22 1.00 2v1aA1 ASP 459 H -0.07 0.06 0.26 -0.55 8.40 8.09 2v1aA1 ASP 459 HA -0.01 0.00 0.53 -0.75 4.63 4.40 2v1aA1 ASP 459 HB2 0.02 0.00 0.22 -0.04 2.71 2.91 2v1aA1 ASP 459 HB3 0.02 0.00 0.27 -0.04 2.70 2.95 2v1aA1 ARG 460 H -0.01 0.28 0.25 -0.55 8.46 8.42 2v1aA1 ARG 460 HA -0.02 0.11 0.34 -0.75 4.34 4.01 2v1aA1 ARG 460 HB2 -0.01 -0.00 0.13 -0.04 1.90 1.97 2v1aA1 ARG 460 HB3 -0.02 0.03 0.08 -0.04 1.80 1.85 2v1aA1 ARG 460 HG2 -0.02 0.09 0.13 -0.04 1.67 1.83 2v1aA1 ARG 460 HG3 -0.02 0.04 0.04 -0.04 1.67 1.69 2v1aA1 ARG 460 HD2 -0.03 -0.02 -0.19 -0.04 3.22 2.93 2v1aA1 ARG 460 HD3 -0.04 0.10 -0.03 -0.04 3.22 3.21 2v1aA1 ALA 461 H 0.00 0.08 -0.11 -0.55 8.40 7.83 2v1aA1 ALA 461 HA 0.01 0.14 0.48 -0.75 4.34 4.21 2v1aA1 ALA 461 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 2v1aA1 THR 462 H 0.02 0.11 -0.30 -0.55 8.28 7.56 2v1aA1 THR 462 HA 0.04 0.08 0.42 -0.75 4.39 4.17 2v1aA1 THR 462 HB 0.03 0.13 0.13 -0.04 4.32 4.57 2v1aA1 THR 462 HG23 0.09 0.05 -0.05 -0.04 1.22 1.27 2v1aA1 VAL 463 H -0.01 0.28 -0.23 -0.55 8.24 7.74 2v1aA1 VAL 463 HA -0.03 0.03 0.34 -0.75 4.13 3.71 2v1aA1 VAL 463 HB -0.03 0.13 0.11 -0.04 2.12 2.29 2v1aA1 VAL 463 HG13 -0.05 -0.00 -0.09 -0.04 0.97 0.78 2v1aA1 VAL 463 HG23 -0.06 0.04 -0.06 -0.04 0.95 0.84 2v1aA1 ARG 464 H -0.00 0.43 -0.25 -0.55 8.46 8.09 2v1aA1 ARG 464 HA -0.01 0.01 0.43 -0.75 4.34 4.01 2v1aA1 ARG 464 HB2 -0.00 0.03 0.11 -0.04 1.90 2.00 2v1aA1 ARG 464 HB3 0.00 0.13 0.12 -0.04 1.80 2.02 2v1aA1 ARG 464 HG2 0.00 0.01 -0.11 -0.04 1.67 1.53 2v1aA1 ARG 464 HG3 -0.00 -0.04 0.06 -0.04 1.67 1.65 2v1aA1 ARG 464 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 2v1aA1 ARG 464 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.17 2v1aA1 LYS 465 H 0.02 0.35 -0.28 -0.55 8.42 7.96 2v1aA1 LYS 465 HA 0.02 0.03 0.47 -0.75 4.32 4.08 2v1aA1 LYS 465 HB2 0.05 0.19 0.14 -0.04 1.87 2.20 2v1aA1 LYS 465 HB3 0.04 -0.03 0.02 -0.04 1.79 1.78 2v1aA1 LYS 465 HG2 0.03 -0.01 0.04 -0.04 1.46 1.47 2v1aA1 LYS 465 HG3 0.03 0.16 0.09 -0.04 1.46 1.69 2v1aA1 LYS 465 HD2 0.05 -0.05 0.04 -0.04 1.69 1.69 2v1aA1 LYS 465 HD3 0.05 0.00 0.02 -0.04 1.68 1.72 2v1aA1 LYS 465 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 2v1aA1 LYS 465 HE3 0.03 -0.04 -0.14 -0.04 2.99 2.81 2v1aA1 ILE 466 H 0.02 0.37 -0.30 -0.55 8.25 7.80 2v1aA1 ILE 466 HA 0.06 0.04 0.39 -0.75 4.18 3.91 2v1aA1 ILE 466 HB -0.01 0.16 0.13 -0.04 1.89 2.13 2v1aA1 ILE 466 HG12 0.24 -0.04 -0.11 -0.04 1.49 1.54 2v1aA1 ILE 466 HG13 0.08 0.12 -0.02 -0.04 1.21 1.35 2v1aA1 ILE 466 HG23 0.06 -0.02 -0.16 -0.04 0.93 0.77 2v1aA1 ILE 466 HD13 -0.08 -0.02 -0.13 -0.04 0.88 0.61 2v1aA1 ARG 467 H -0.01 0.52 -0.01 -0.55 8.46 8.40 2v1aA1 ARG 467 HA -0.05 0.00 0.40 -0.75 4.34 3.94 2v1aA1 ARG 467 HB2 -0.03 -0.01 0.08 -0.04 1.90 1.89 2v1aA1 ARG 467 HB3 -0.02 0.12 0.18 -0.04 1.80 2.04 2v1aA1 ARG 467 HG2 -0.02 -0.01 -0.04 -0.04 1.67 1.57 2v1aA1 ARG 467 HG3 -0.02 0.00 -0.26 -0.04 1.67 1.35 2v1aA1 ARG 467 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.12 2v1aA1 ARG 467 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 2v1aA1 ASP 468 H -0.00 0.55 -0.26 -0.55 8.40 8.14 2v1aA1 ASP 468 HA -0.00 0.02 0.35 -0.75 4.63 4.24 2v1aA1 ASP 468 HB2 0.01 0.10 0.12 -0.04 2.71 2.90 2v1aA1 ASP 468 HB3 0.01 -0.03 -0.02 -0.04 2.70 2.63 2v1aA1 ALA 469 H 0.01 0.41 -0.26 -0.55 8.40 8.01 2v1aA1 ALA 469 HA 0.02 -0.00 0.33 -0.75 4.34 3.94 2v1aA1 ALA 469 HB3 0.01 0.07 -0.04 -0.04 1.41 1.41 2v1aA1 ILE 470 H -0.05 0.50 -0.18 -0.55 8.25 7.97 2v1aA1 ILE 470 HA -0.16 0.01 0.44 -0.75 4.18 3.71 2v1aA1 ILE 470 HB -0.14 0.11 0.14 -0.04 1.89 1.96 2v1aA1 ILE 470 HG12 -0.67 -0.06 -0.04 -0.04 1.49 0.68 2v1aA1 ILE 470 HG13 -0.18 0.08 0.00 -0.04 1.21 1.07 2v1aA1 ILE 470 HG23 -0.40 -0.01 -0.13 -0.04 0.93 0.35 2v1aA1 ILE 470 HD13 -0.17 -0.03 -0.12 -0.04 0.88 0.51 2v1aA1 ASP 471 H -0.02 0.55 -0.09 -0.55 8.40 8.29 2v1aA1 ASP 471 HA 0.03 0.02 0.38 -0.75 4.63 4.31 2v1aA1 ASP 471 HB2 0.00 0.07 0.13 -0.04 2.71 2.87 2v1aA1 ASP 471 HB3 0.01 -0.04 0.04 -0.04 2.70 2.67 2v1aA1 ASN 472 H 0.03 0.44 -0.29 -0.55 8.53 8.16 2v1aA1 ASN 472 HA 0.03 0.12 0.67 -0.75 4.76 4.83 2v1aA1 ASN 472 HB2 0.03 0.05 0.04 -0.04 2.88 2.96 2v1aA1 ASN 472 HB3 0.03 -0.06 0.09 -0.04 2.79 2.81 2v1aA1 ASN 472 HD21 0.01 -0.10 -0.03 -0.04 7.03 6.88 2v1aA1 ASN 472 HD22 0.02 0.12 -0.07 -0.04 7.74 7.77 2v1aA1 GLN 473 H 0.12 0.34 -0.52 -0.55 8.47 7.86 2v1aA1 GLN 473 HA 0.27 0.02 0.36 -0.75 4.36 4.26 2v1aA1 GLN 473 HB2 0.05 0.09 -0.06 -0.04 2.15 2.18 2v1aA1 GLN 473 HB3 0.03 -0.11 0.17 -0.04 2.02 2.07 2v1aA1 GLN 473 HG2 0.22 0.10 0.04 -0.04 2.40 2.72 2v1aA1 GLN 473 HG3 0.09 0.08 -0.22 -0.04 2.39 2.31 2v1aA1 GLN 473 HE21 0.01 -0.05 0.02 -0.04 6.97 6.91 2v1aA1 GLN 473 HE22 0.11 0.05 -0.00 -0.04 7.69 7.81 2v1aA1 THR 474 H 0.10 0.56 0.02 -0.55 8.28 8.41 2v1aA1 THR 474 HA 0.04 0.00 0.77 -0.75 4.39 4.45 2v1aA1 THR 474 HB 0.03 0.00 -0.12 -0.04 4.32 4.19 2v1aA1 THR 474 HG23 0.03 -0.02 -0.11 -0.04 1.22 1.08 2v1aA1 GLU 475 H 0.02 0.11 0.17 -0.55 8.60 8.36 2v1aA1 GLU 475 HA -0.08 0.24 0.67 -0.75 4.29 4.37 2v1aA1 GLU 475 HB2 -0.04 0.11 0.20 -0.04 2.09 2.32 2v1aA1 GLU 475 HB3 0.02 -0.03 0.20 -0.04 1.99 2.14 2v1aA1 GLU 475 HG2 0.04 -0.04 0.11 -0.04 2.34 2.42 2v1aA1 GLU 475 HG3 0.05 -0.03 -0.16 -0.04 2.34 2.16 2v1aA1 VAL 476 H -0.23 0.41 0.37 -0.55 8.24 8.24 2v1aA1 VAL 476 HA 0.01 0.09 0.41 -0.75 4.13 3.89 2v1aA1 VAL 476 HB 0.01 0.11 -0.12 -0.04 2.12 2.08 2v1aA1 VAL 476 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 2v1aA1 VAL 476 HG23 0.04 0.01 -0.05 -0.04 0.95 0.91 2v1aA1 THR 477 H 0.06 0.26 0.15 -0.55 8.28 8.20 2v1aA1 THR 477 HA 0.04 0.39 1.00 -0.75 4.39 5.07 2v1aA1 THR 477 HB 0.08 -0.04 0.13 -0.04 4.32 4.45 2v1aA1 THR 477 HG23 0.07 -0.00 -0.10 -0.04 1.22 1.14 2v1aA1 VAL 478 H 0.16 0.65 0.34 -0.55 8.24 8.83 2v1aA1 VAL 478 HA 0.12 0.14 0.82 -0.75 4.13 4.46 2v1aA1 VAL 478 HB 0.15 -0.01 0.09 -0.04 2.12 2.31 2v1aA1 VAL 478 HG13 0.10 -0.00 -0.21 -0.04 0.97 0.82 2v1aA1 VAL 478 HG23 0.26 0.01 -0.20 -0.04 0.95 0.98 2v1aA1 GLN 479 H 0.20 0.21 0.23 -0.55 8.47 8.56 2v1aA1 GLN 479 HA 0.26 0.41 1.15 -0.75 4.36 5.42 2v1aA1 GLN 479 HB2 0.29 -0.03 0.15 -0.04 2.15 2.52 2v1aA1 GLN 479 HB3 0.37 -0.01 0.02 -0.04 2.02 2.36 2v1aA1 GLN 479 HG2 0.07 0.04 0.04 -0.04 2.40 2.51 2v1aA1 GLN 479 HG3 0.04 -0.03 -0.12 -0.04 2.39 2.24 2v1aA1 GLN 479 HE21 -0.65 0.56 0.15 -0.04 6.97 6.99 2v1aA1 GLN 479 HE22 -0.19 -0.02 0.01 -0.04 7.69 7.44 2v1aA1 LEU 480 H 0.25 0.62 0.32 -0.55 8.37 9.01 2v1aA1 LEU 480 HA 0.07 0.05 0.65 -0.75 4.35 4.37 2v1aA1 LEU 480 HB2 -0.07 -0.08 0.14 -0.04 1.64 1.59 2v1aA1 LEU 480 HB3 0.06 0.02 -0.29 -0.04 1.64 1.39 2v1aA1 LEU 480 HG -0.15 0.10 -0.43 -0.04 1.64 1.12 2v1aA1 LEU 480 HD13 -0.11 -0.00 -0.17 -0.04 0.93 0.61 2v1aA1 LEU 480 HD23 0.00 0.02 -0.14 -0.04 0.89 0.73 2v1aA1 ILE 481 H -0.48 0.05 0.19 -0.55 8.25 7.46 2v1aA1 ILE 481 HA -0.84 0.21 0.79 -0.75 4.18 3.59 2v1aA1 ILE 481 HB -0.49 -0.04 -0.05 -0.04 1.89 1.27 2v1aA1 ILE 481 HG12 -1.72 0.04 -0.12 -0.04 1.49 -0.35 2v1aA1 ILE 481 HG13 -1.92 -0.14 -0.03 -0.04 1.21 -0.92 2v1aA1 ILE 481 HG23 -0.67 0.02 -0.19 -0.04 0.93 0.04 2v1aA1 ILE 481 HD13 -0.44 0.05 -0.03 -0.04 0.88 0.42 2v1aA1 ASN 482 H -0.85 0.68 0.39 -0.55 8.53 8.21 2v1aA1 ASN 482 HA -0.24 0.23 0.79 -0.75 4.76 4.79 2v1aA1 ASN 482 HB2 -1.16 -0.05 -0.04 -0.04 2.88 1.58 2v1aA1 ASN 482 HB3 -0.48 0.06 0.05 -0.04 2.79 2.38 2v1aA1 ASN 482 HD21 -0.20 -0.12 -0.24 -0.04 7.03 6.44 2v1aA1 ASN 482 HD22 -0.21 0.26 0.04 -0.04 7.74 7.79 2v1aA1 TYR 483 H 0.03 0.65 0.29 -0.55 8.29 8.71 2v1aA1 TYR 483 HA -0.05 0.27 1.00 -0.75 4.56 5.03 2v1aA1 TYR 483 HB2 -0.01 0.11 -0.13 -0.04 3.06 2.99 2v1aA1 TYR 483 HB3 0.01 0.06 -0.17 -0.04 2.98 2.84 2v1aA1 TYR 483 HD2 -0.10 0.12 -0.29 -0.04 7.15 6.85 2v1aA1 TYR 483 HE2 -0.11 -0.05 -0.15 -0.04 6.85 6.49 2v1aA1 THR 484 H 0.21 0.51 0.20 -0.55 8.28 8.65 2v1aA1 THR 484 HA 0.21 0.15 0.64 -0.75 4.39 4.64 2v1aA1 THR 484 HB -0.03 0.10 0.08 -0.04 4.32 4.44 2v1aA1 THR 484 HG23 0.09 0.06 0.01 -0.04 1.22 1.34 2v1aA1 LYS 485 H -0.27 0.68 0.29 -0.55 8.42 8.57 2v1aA1 LYS 485 HA -0.18 0.11 0.39 -0.75 4.32 3.88 2v1aA1 LYS 485 HB2 -1.47 0.03 0.03 -0.04 1.87 0.42 2v1aA1 LYS 485 HB3 -0.41 -0.04 0.08 -0.04 1.79 1.39 2v1aA1 LYS 485 HG2 -0.20 -0.01 -0.18 -0.04 1.46 1.03 2v1aA1 LYS 485 HG3 -0.33 0.00 0.02 -0.04 1.46 1.12 2v1aA1 LYS 485 HD2 -0.45 -0.07 -0.05 -0.04 1.69 1.08 2v1aA1 LYS 485 HD3 -0.27 0.10 -0.04 -0.04 1.68 1.43 2v1aA1 LYS 485 HE2 -0.09 -0.01 -0.03 -0.04 2.99 2.82 2v1aA1 LYS 485 HE3 -0.05 -0.00 -0.01 -0.04 2.99 2.88 2v1aA1 SER 486 H -0.08 0.06 -0.19 -0.55 8.46 7.70 2v1aA1 SER 486 HA -0.04 0.17 0.53 -0.75 4.49 4.40 2v1aA1 SER 486 HB2 -0.02 0.02 0.11 -0.04 3.95 4.02 2v1aA1 SER 486 HB3 -0.05 0.02 0.05 -0.04 3.93 3.90 2v1aA1 GLY 487 H 0.06 0.35 -0.58 -0.55 8.43 7.72 2v1aA1 GLY 487 HA2 0.18 0.11 0.16 -0.51 4.01 3.95 2v1aA1 GLY 487 HA3 0.08 0.11 0.45 -0.51 4.01 4.14 2v1aA1 LYS 488 H 0.07 -0.04 -0.14 -0.55 8.42 7.76 2v1aA1 LYS 488 HA 0.03 0.09 0.58 -0.75 4.32 4.27 2v1aA1 LYS 488 HB2 0.03 0.01 0.03 -0.04 1.87 1.90 2v1aA1 LYS 488 HB3 0.06 -0.07 0.08 -0.04 1.79 1.81 2v1aA1 LYS 488 HG2 0.04 0.21 -0.11 -0.04 1.46 1.56 2v1aA1 LYS 488 HG3 0.02 -0.03 0.02 -0.04 1.46 1.44 2v1aA1 LYS 488 HD2 0.04 0.00 -0.15 -0.04 1.69 1.55 2v1aA1 LYS 488 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 2v1aA1 LYS 488 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2v1aA1 LYS 488 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 2v1aA1 LYS 489 H -0.06 0.10 0.21 -0.55 8.42 8.11 2v1aA1 LYS 489 HA -0.56 0.29 0.78 -0.75 4.32 4.07 2v1aA1 LYS 489 HB2 -0.18 -0.05 0.11 -0.04 1.87 1.71 2v1aA1 LYS 489 HB3 -0.43 -0.03 -0.04 -0.04 1.79 1.25 2v1aA1 LYS 489 HG2 -1.18 0.02 -0.07 -0.04 1.46 0.19 2v1aA1 LYS 489 HG3 -0.24 0.07 0.02 -0.04 1.46 1.27 2v1aA1 LYS 489 HD2 -0.29 -0.03 -0.05 -0.04 1.69 1.28 2v1aA1 LYS 489 HD3 -0.13 -0.05 -0.03 -0.04 1.68 1.42 2v1aA1 LYS 489 HE2 -0.03 0.04 0.02 -0.04 2.99 2.98 2v1aA1 LYS 489 HE3 -0.08 -0.00 0.02 -0.04 2.99 2.89 2v1aA1 PHE 490 H -0.57 0.70 0.36 -0.55 8.34 8.28 2v1aA1 PHE 490 HA -0.05 0.13 0.57 -0.75 4.62 4.52 2v1aA1 PHE 490 HB2 0.02 0.04 0.13 -0.04 3.15 3.31 2v1aA1 PHE 490 HB3 -0.04 0.07 -0.08 -0.04 3.06 2.97 2v1aA1 PHE 490 HD2 -0.02 0.11 -0.34 -0.04 7.28 6.98 2v1aA1 PHE 490 HE2 0.00 -0.01 -0.36 -0.04 7.38 6.97 2v1aA1 PHE 490 HZ -0.03 -0.01 -0.21 -0.04 7.32 7.04 2v1aA1 TRP 491 H 0.36 0.47 0.16 -0.55 7.97 8.40 2v1aA1 TRP 491 HA -0.06 0.12 0.73 -0.75 4.62 4.66 2v1aA1 TRP 491 HB2 0.06 -0.04 -0.27 -0.04 3.23 2.94 2v1aA1 TRP 491 HB3 0.05 0.00 -0.27 -0.04 3.23 2.97 2v1aA1 TRP 491 HD1 0.02 0.15 -0.56 -0.04 7.22 6.79 2v1aA1 TRP 491 HE1 0.01 0.07 -0.09 -0.04 10.20 10.16 2v1aA1 TRP 491 HE3 0.06 0.02 -0.23 -0.04 7.59 7.40 2v1aA1 TRP 491 HZ2 0.01 0.05 -0.03 -0.04 7.44 7.43 2v1aA1 TRP 491 HZ3 0.14 0.09 -0.31 -0.04 7.13 7.01 2v1aA1 TRP 491 HH2 0.01 0.02 -0.02 -0.04 7.19 7.17 2v1aA1 ASN 492 H 0.22 0.52 0.22 -0.55 8.53 8.95 2v1aA1 ASN 492 HA 0.33 0.21 0.78 -0.75 4.76 5.32 2v1aA1 ASN 492 HB2 0.05 0.02 -0.18 -0.04 2.88 2.74 2v1aA1 ASN 492 HB3 0.04 0.04 0.10 -0.04 2.79 2.93 2v1aA1 ASN 492 HD21 0.14 -0.03 -0.19 -0.04 7.03 6.91 2v1aA1 ASN 492 HD22 0.00 0.03 -0.17 -0.04 7.74 7.56 2v1aA1 LEU 493 H 0.22 0.73 0.25 -0.55 8.37 9.02 2v1aA1 LEU 493 HA 0.18 0.13 0.93 -0.75 4.35 4.84 2v1aA1 LEU 493 HB2 0.08 -0.06 0.10 -0.04 1.64 1.73 2v1aA1 LEU 493 HB3 0.11 0.03 0.24 -0.04 1.64 1.98 2v1aA1 LEU 493 HG 0.08 0.03 -0.22 -0.04 1.64 1.49 2v1aA1 LEU 493 HD13 0.05 0.03 -0.08 -0.04 0.93 0.89 2v1aA1 LEU 493 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 2v1aA1 PHE 494 H 0.27 0.79 0.36 -0.55 8.34 9.21 2v1aA1 PHE 494 HA 0.13 0.29 0.86 -0.75 4.62 5.15 2v1aA1 PHE 494 HB2 0.10 -0.04 -0.18 -0.04 3.15 2.99 2v1aA1 PHE 494 HB3 0.08 -0.00 0.03 -0.04 3.06 3.13 2v1aA1 PHE 494 HD2 0.07 -0.01 -0.21 -0.04 7.28 7.09 2v1aA1 PHE 494 HE2 0.01 -0.05 -0.16 -0.04 7.38 7.14 2v1aA1 PHE 494 HZ -0.02 0.00 -0.15 -0.04 7.32 7.11 2v1aA1 HIS 495 H -0.26 0.59 0.39 -0.55 8.41 8.59 2v1aA1 HIS 495 HA -0.36 0.31 1.18 -0.75 4.63 5.00 2v1aA1 HIS 495 HB2 -0.11 -0.05 -0.05 -0.04 3.26 3.02 2v1aA1 HIS 495 HB3 -0.14 -0.04 0.11 -0.04 3.20 3.09 2v1aA1 HIS 495 HD2 -0.08 -0.06 -0.23 -0.04 6.97 6.56 2v1aA1 HIS 495 HE1 -0.04 -0.06 -0.07 -0.04 7.75 7.55 2v1aA1 LEU 496 H -0.74 0.63 0.40 -0.55 8.37 8.12 2v1aA1 LEU 496 HA -0.33 0.28 1.08 -0.75 4.35 4.62 2v1aA1 LEU 496 HB2 -0.17 -0.06 -0.00 -0.04 1.64 1.37 2v1aA1 LEU 496 HB3 -0.21 -0.07 0.18 -0.04 1.64 1.50 2v1aA1 LEU 496 HG 0.07 0.03 -0.29 -0.04 1.64 1.41 2v1aA1 LEU 496 HD13 0.06 0.02 -0.09 -0.04 0.93 0.88 2v1aA1 LEU 496 HD23 -0.03 0.02 -0.13 -0.04 0.89 0.71 2v1aA1 GLN 497 H -0.04 0.59 0.34 -0.55 8.47 8.81 2v1aA1 GLN 497 HA -0.02 0.13 0.07 -0.75 4.36 3.77 2v1aA1 GLN 497 HB2 0.02 0.09 0.12 -0.04 2.15 2.34 2v1aA1 GLN 497 HB3 -0.05 0.06 0.15 -0.04 2.02 2.14 2v1aA1 GLN 497 HG2 0.05 -0.06 -0.10 -0.04 2.40 2.25 2v1aA1 GLN 497 HG3 0.03 0.01 -0.16 -0.04 2.39 2.23 2v1aA1 GLN 497 HE21 0.03 -0.03 -0.13 -0.04 6.97 6.80 2v1aA1 GLN 497 HE22 0.02 0.02 -0.11 -0.04 7.69 7.58 2v1aA1 PRO 498 HA -0.32 0.12 0.80 -0.51 4.44 4.53 2v1aA1 PRO 498 HB2 -0.18 0.02 -0.14 -0.04 2.28 1.93 2v1aA1 PRO 498 HB3 -0.38 0.05 0.04 -0.04 2.02 1.69 2v1aA1 PRO 498 HG2 -0.03 0.03 -0.03 -0.04 2.03 1.96 2v1aA1 PRO 498 HG3 0.02 0.17 -0.30 -0.04 2.03 1.89 2v1aA1 PRO 498 HD2 0.02 0.05 0.05 -0.04 3.68 3.76 2v1aA1 PRO 498 HD3 0.11 0.21 -0.28 -0.04 3.65 3.65 2v1aA1 MET 499 H -0.20 0.67 0.38 -0.55 8.47 8.77 2v1aA1 MET 499 HA -0.04 0.00 0.82 -0.75 4.52 4.55 2v1aA1 MET 499 HB2 0.03 -0.02 -0.04 -0.04 2.15 2.08 2v1aA1 MET 499 HB3 0.04 -0.17 0.18 -0.04 2.03 2.04 2v1aA1 MET 499 HG2 0.01 0.00 0.05 -0.04 2.63 2.64 2v1aA1 MET 499 HG3 0.07 -0.04 -0.06 -0.04 2.56 2.49 2v1aA1 MET 499 HE3 0.08 -0.08 -0.14 -0.04 2.10 1.92 2v1aA1 ARG 500 H -0.05 0.22 0.11 -0.55 8.46 8.19 2v1aA1 ARG 500 HA -0.10 0.27 0.87 -0.75 4.34 4.62 2v1aA1 ARG 500 HB2 -0.04 -0.01 -0.01 -0.04 1.90 1.80 2v1aA1 ARG 500 HB3 -0.05 -0.05 -0.21 -0.04 1.80 1.45 2v1aA1 ARG 500 HG2 -0.08 0.03 -0.40 -0.04 1.67 1.18 2v1aA1 ARG 500 HG3 -0.07 -0.09 -0.29 -0.04 1.67 1.18 2v1aA1 ARG 500 HD2 -0.03 -0.05 -0.04 -0.04 3.22 3.05 2v1aA1 ARG 500 HD3 -0.04 0.18 -0.01 -0.04 3.22 3.32 2v1aA1 ASP 501 H -0.07 0.49 0.18 -0.55 8.40 8.45 2v1aA1 ASP 501 HA -0.03 0.24 0.66 -0.75 4.63 4.75 2v1aA1 ASP 501 HB2 -0.04 -0.05 0.21 -0.04 2.71 2.80 2v1aA1 ASP 501 HB3 -0.07 0.11 0.08 -0.04 2.70 2.78 2v1aA1 GLN 502 H -0.02 0.20 0.16 -0.55 8.47 8.26 2v1aA1 GLN 502 HA -0.02 0.17 0.39 -0.75 4.36 4.15 2v1aA1 GLN 502 HB2 -0.01 0.04 0.14 -0.04 2.15 2.28 2v1aA1 GLN 502 HB3 -0.01 0.04 0.13 -0.04 2.02 2.14 2v1aA1 GLN 502 HG2 -0.02 -0.07 0.06 -0.04 2.40 2.33 2v1aA1 GLN 502 HG3 -0.01 0.04 -0.28 -0.04 2.39 2.10 2v1aA1 GLN 502 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.93 2v1aA1 GLN 502 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 2v1aA1 LYS 503 H -0.03 -0.02 -0.28 -0.55 8.42 7.54 2v1aA1 LYS 503 HA -0.02 0.26 0.85 -0.75 4.32 4.66 2v1aA1 LYS 503 HB2 -0.02 -0.06 0.01 -0.04 1.87 1.76 2v1aA1 LYS 503 HB3 -0.02 0.06 0.15 -0.04 1.79 1.94 2v1aA1 LYS 503 HG2 -0.01 0.08 -0.08 -0.04 1.46 1.41 2v1aA1 LYS 503 HG3 -0.02 -0.09 -0.05 -0.04 1.46 1.26 2v1aA1 LYS 503 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 2v1aA1 LYS 503 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.65 2v1aA1 LYS 503 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2v1aA1 LYS 503 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2v1aA1 GLY 504 H -0.03 0.39 -0.31 -0.55 8.43 7.93 2v1aA1 GLY 504 HA2 -0.03 0.08 0.22 -0.51 4.01 3.77 2v1aA1 GLY 504 HA3 -0.02 0.12 0.45 -0.51 4.01 4.04 2v1aA1 ASP 505 H -0.04 -0.10 -0.25 -0.55 8.40 7.46 2v1aA1 ASP 505 HA -0.05 0.19 0.63 -0.75 4.63 4.65 2v1aA1 ASP 505 HB2 -0.06 -0.11 -0.00 -0.04 2.71 2.50 2v1aA1 ASP 505 HB3 -0.06 0.12 -0.01 -0.04 2.70 2.71 2v1aA1 VAL 506 H -0.09 0.16 0.16 -0.55 8.24 7.93 2v1aA1 VAL 506 HA -0.17 0.12 0.51 -0.75 4.13 3.83 2v1aA1 VAL 506 HB -0.15 0.00 0.14 -0.04 2.12 2.07 2v1aA1 VAL 506 HG13 -0.57 -0.01 -0.14 -0.04 0.97 0.21 2v1aA1 VAL 506 HG23 -0.14 0.01 0.02 -0.04 0.95 0.79 2v1aA1 GLN 507 H -0.23 0.58 0.47 -0.55 8.47 8.75 2v1aA1 GLN 507 HA -0.30 0.13 0.83 -0.75 4.36 4.27 2v1aA1 GLN 507 HB2 -0.23 -0.04 -0.01 -0.04 2.15 1.83 2v1aA1 GLN 507 HB3 -0.31 0.02 0.07 -0.04 2.02 1.76 2v1aA1 GLN 507 HG2 -1.58 -0.01 -0.17 -0.04 2.40 0.60 2v1aA1 GLN 507 HG3 -0.55 -0.02 0.04 -0.04 2.39 1.83 2v1aA1 GLN 507 HE21 -0.01 0.05 -0.02 -0.04 6.97 6.94 2v1aA1 GLN 507 HE22 -0.13 -0.04 -0.02 -0.04 7.69 7.47 2v1aA1 TYR 508 H -0.19 0.23 0.36 -0.55 8.29 8.14 2v1aA1 TYR 508 HA 0.00 0.24 0.89 -0.75 4.56 4.94 2v1aA1 TYR 508 HB2 -0.01 -0.10 0.01 -0.04 3.06 2.92 2v1aA1 TYR 508 HB3 0.06 0.09 0.16 -0.04 2.98 3.25 2v1aA1 TYR 508 HD2 0.03 0.04 0.01 -0.04 7.15 7.20 2v1aA1 TYR 508 HE2 0.05 0.03 -0.04 -0.04 6.85 6.85 2v1aA1 PHE 509 H 0.34 0.46 0.28 -0.55 8.34 8.87 2v1aA1 PHE 509 HA 0.06 0.17 0.87 -0.75 4.62 4.97 2v1aA1 PHE 509 HB2 0.07 -0.05 0.06 -0.04 3.15 3.19 2v1aA1 PHE 509 HB3 0.06 0.03 -0.09 -0.04 3.06 3.02 2v1aA1 PHE 509 HD2 0.03 -0.02 -0.19 -0.04 7.28 7.05 2v1aA1 PHE 509 HE2 0.01 0.04 -0.08 -0.04 7.38 7.31 2v1aA1 PHE 509 HZ 0.01 0.17 0.05 -0.04 7.32 7.50 2v1aA1 ILE 510 H 0.15 0.70 0.28 -0.55 8.25 8.83 2v1aA1 ILE 510 HA 0.13 0.21 1.06 -0.75 4.18 4.82 2v1aA1 ILE 510 HB 0.04 0.06 0.13 -0.04 1.89 2.08 2v1aA1 ILE 510 HG12 0.01 -0.00 -0.10 -0.04 1.49 1.36 2v1aA1 ILE 510 HG13 0.06 -0.10 -0.28 -0.04 1.21 0.86 2v1aA1 ILE 510 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 2v1aA1 ILE 510 HD13 -0.02 0.02 -0.18 -0.04 0.88 0.66 2v1aA1 GLY 511 H 0.16 0.60 0.37 -0.55 8.43 9.01 2v1aA1 GLY 511 HA2 0.02 0.35 1.10 -0.51 4.01 4.97 2v1aA1 GLY 511 HA3 0.30 -0.05 0.32 -0.51 4.01 4.07 2v1aA1 VAL 512 H -0.03 0.66 0.37 -0.55 8.24 8.70 2v1aA1 VAL 512 HA 0.24 0.23 1.16 -0.75 4.13 5.00 2v1aA1 VAL 512 HB 0.10 -0.02 0.17 -0.04 2.12 2.33 2v1aA1 VAL 512 HG13 0.13 0.04 -0.04 -0.04 0.97 1.05 2v1aA1 VAL 512 HG23 0.08 -0.01 -0.17 -0.04 0.95 0.82 2v1aA1 GLN 513 H 0.26 0.47 0.20 -0.55 8.47 8.85 2v1aA1 GLN 513 HA 0.33 0.23 0.94 -0.75 4.36 5.10 2v1aA1 GLN 513 HB2 0.31 -0.06 0.01 -0.04 2.15 2.36 2v1aA1 GLN 513 HB3 0.31 0.02 -0.16 -0.04 2.02 2.15 2v1aA1 GLN 513 HG2 0.37 0.04 -0.18 -0.04 2.40 2.59 2v1aA1 GLN 513 HG3 0.46 0.04 -0.32 -0.04 2.39 2.53 2v1aA1 GLN 513 HE21 0.12 -0.03 -0.21 -0.04 6.97 6.80 2v1aA1 GLN 513 HE22 0.25 0.03 -0.24 -0.04 7.69 7.69 2v1aA1 LEU 514 H 0.20 0.67 0.26 -0.55 8.37 8.96 2v1aA1 LEU 514 HA 0.11 0.12 0.98 -0.75 4.35 4.80 2v1aA1 LEU 514 HB2 0.09 0.01 0.05 -0.04 1.64 1.75 2v1aA1 LEU 514 HB3 0.11 -0.03 0.25 -0.04 1.64 1.92 2v1aA1 LEU 514 HG 0.07 0.04 -0.16 -0.04 1.64 1.56 2v1aA1 LEU 514 HD13 0.05 -0.01 0.09 -0.04 0.93 1.02 2v1aA1 LEU 514 HD23 0.03 -0.01 0.05 -0.04 0.89 0.92 2v1aA1 ASP 515 H 0.08 0.14 0.11 -0.55 8.40 8.18 2v1aA1 ASP 515 HA 0.28 0.29 0.69 -0.75 4.63 5.13 2v1aA1 ASP 515 HB2 -0.06 0.07 0.02 -0.04 2.71 2.70 2v1aA1 ASP 515 HB3 -0.15 -0.02 -0.00 -0.04 2.70 2.48 2v1aA1 GLY 516 H 0.29 0.65 0.39 -0.55 8.43 9.21 2v1aA1 GLY 516 HA2 0.10 0.15 0.62 -0.51 4.01 4.37 2v1aA1 GLY 516 HA3 0.12 -0.01 0.36 -0.51 4.01 3.98 2v1aA1 THR 517 H 0.09 0.13 0.18 -0.55 8.28 8.14 2v1aA1 THR 517 HA 0.21 0.21 0.86 -0.75 4.39 4.91 2v1aA1 THR 517 HB 0.09 0.04 0.11 -0.04 4.32 4.52 2v1aA1 THR 517 HG23 0.07 0.02 -0.03 -0.04 1.22 1.23 2v1aA1 GLU 518 H 0.03 0.13 0.02 -0.55 8.60 8.23 2v1aA1 GLU 518 HA -0.21 0.17 0.63 -0.75 4.29 4.12 2v1aA1 GLU 518 HB2 -0.16 0.04 0.09 -0.04 2.09 2.02 2v1aA1 GLU 518 HB3 -0.03 0.09 -0.21 -0.04 1.99 1.80 2v1aA1 GLU 518 HG2 -0.06 -0.15 -0.08 -0.04 2.34 2.00 2v1aA1 GLU 518 HG3 -0.16 0.10 -0.39 -0.04 2.34 1.85 2v1aA1 HIS 519 H -0.98 0.16 0.08 -0.55 8.41 7.13 2v1aA1 HIS 519 HA -1.07 0.04 0.59 -0.75 4.63 3.43 2v1aA1 HIS 519 HB2 -1.85 0.01 0.08 -0.04 3.26 1.46 2v1aA1 HIS 519 HB3 -0.64 0.00 0.11 -0.04 3.20 2.64 2v1aA1 HIS 519 HD2 -0.20 -0.07 -0.30 -0.04 6.97 6.35 2v1aA1 HIS 519 HE1 -0.03 -0.02 0.03 -0.04 7.75 7.69 2v1aA1 VAL 520 H -0.60 0.14 0.12 -0.55 8.24 7.34 2v1aA1 VAL 520 HA -0.20 0.18 0.76 -0.75 4.13 4.12 2v1aA1 VAL 520 HB -0.12 -0.13 -0.11 -0.04 2.12 1.71 2v1aA1 VAL 520 HG13 -0.11 0.07 -0.15 -0.04 0.97 0.73 2v1aA1 VAL 520 HG23 -0.16 0.01 -0.11 -0.04 0.95 0.64 2v1aA1 ARG 521 H -0.10 0.23 0.18 -0.55 8.46 8.21 2v1aA1 ARG 521 HA -0.09 0.20 0.69 -0.75 4.34 4.40 2v1aA1 ARG 521 HB2 -0.01 -0.01 0.11 -0.04 1.90 1.95 2v1aA1 ARG 521 HB3 0.01 0.12 -0.14 -0.04 1.80 1.75 2v1aA1 ARG 521 HG2 -0.04 0.02 -0.04 -0.04 1.67 1.57 2v1aA1 ARG 521 HG3 -0.03 -0.08 -0.21 -0.04 1.67 1.31 2v1aA1 ARG 521 HD2 -0.01 0.00 -0.04 -0.04 3.22 3.13 2v1aA1 ARG 521 HD3 0.01 0.05 -0.05 -0.04 3.22 3.18 2v1aA1 ASP 522 H -0.02 0.23 0.13 -0.55 8.40 8.18 2v1aA1 ASP 522 HA -0.02 0.13 0.36 -0.75 4.63 4.35 2v1aA1 ASP 522 HB2 -0.02 0.03 -0.12 -0.04 2.71 2.55 2v1aA1 ASP 522 HB3 -0.01 0.07 0.16 -0.04 2.70 2.87 2v1aA1 ALA 523 H -0.02 0.19 0.23 -0.55 8.40 8.25 2v1aA1 ALA 523 HA -0.02 0.09 0.38 -0.75 4.34 4.03 2v1aA1 ALA 523 HB3 -0.02 0.04 0.13 -0.04 1.41 1.52 2v1aA1 ALA 524 H -0.03 0.23 0.04 -0.55 8.40 8.09 2v1aA1 ALA 524 HA -0.03 0.11 0.40 -0.75 4.34 4.07 2v1aA1 ALA 524 HB3 -0.04 0.02 0.08 -0.04 1.41 1.43 2v1aA1 GLU 525 H -0.06 0.31 -0.60 -0.55 8.60 7.70 2v1aA1 GLU 525 HA -0.06 0.00 0.33 -0.75 4.29 3.80 2v1aA1 GLU 525 HB2 -0.10 0.00 -0.46 -0.04 2.09 1.49 2v1aA1 GLU 525 HB3 -0.05 0.10 -0.24 -0.04 1.99 1.77 2v1aA1 GLU 525 HG2 -0.03 0.00 -0.29 -0.04 2.34 1.98 2v1aA1 GLU 525 HG3 -0.07 0.00 -0.09 -0.04 2.34 2.14 2v1aA1 ARG 526 H -0.03 0.58 -0.17 -0.55 8.46 8.29 2v1aA1 ARG 526 HA -0.02 0.04 0.33 -0.75 4.34 3.93 2v1aA1 ARG 526 HB2 -0.02 0.00 0.07 -0.04 1.90 1.92 2v1aA1 ARG 526 HB3 -0.02 0.08 0.18 -0.04 1.80 1.99 2v1aA1 ARG 526 HG2 -0.01 0.01 -0.02 -0.04 1.67 1.60 2v1aA1 ARG 526 HG3 -0.02 0.02 -0.22 -0.04 1.67 1.42 2v1aA1 ARG 526 HD2 -0.02 0.03 -0.03 -0.04 3.22 3.16 2v1aA1 ARG 526 HD3 -0.02 -0.07 0.05 -0.04 3.22 3.14 2v1aA1 GLU 527 H -0.02 0.58 -0.11 -0.55 8.60 8.51 2v1aA1 GLU 527 HA -0.02 0.04 0.40 -0.75 4.29 3.97 2v1aA1 GLU 527 HB2 -0.01 0.04 0.10 -0.04 2.09 2.18 2v1aA1 GLU 527 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.96 2v1aA1 GLU 527 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.29 2v1aA1 GLU 527 HG3 -0.01 0.08 0.08 -0.04 2.34 2.45 2v1aA1 GLY 528 H -0.02 0.41 -0.29 -0.55 8.43 7.98 2v1aA1 GLY 528 HA2 0.00 0.03 0.50 -0.51 4.01 4.04 2v1aA1 GLY 528 HA3 -0.00 0.06 0.32 -0.51 4.01 3.87 2v1aA1 VAL 529 H -0.02 0.61 -0.11 -0.55 8.24 8.17 2v1aA1 VAL 529 HA -0.04 0.01 0.37 -0.75 4.13 3.71 2v1aA1 VAL 529 HB -0.03 0.08 0.11 -0.04 2.12 2.24 2v1aA1 VAL 529 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.79 2v1aA1 VAL 529 HG23 -0.01 0.04 -0.04 -0.04 0.95 0.90 2v1aA1 MET 530 H -0.03 0.57 -0.13 -0.55 8.47 8.34 2v1aA1 MET 530 HA -0.05 0.01 0.42 -0.75 4.52 4.14 2v1aA1 MET 530 HB2 -0.02 0.13 0.17 -0.04 2.15 2.39 2v1aA1 MET 530 HB3 -0.02 -0.03 0.01 -0.04 2.03 1.94 2v1aA1 MET 530 HG2 -0.03 -0.03 0.03 -0.04 2.63 2.56 2v1aA1 MET 530 HG3 -0.03 0.10 0.07 -0.04 2.56 2.67 2v1aA1 MET 530 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.03 2v1aA1 LEU 531 H -0.02 0.45 -0.25 -0.55 8.37 8.00 2v1aA1 LEU 531 HA -0.01 0.02 0.37 -0.75 4.35 3.97 2v1aA1 LEU 531 HB2 -0.00 0.05 0.15 -0.04 1.64 1.80 2v1aA1 LEU 531 HB3 0.00 0.12 0.19 -0.04 1.64 1.92 2v1aA1 LEU 531 HG 0.02 -0.03 -0.16 -0.04 1.64 1.43 2v1aA1 LEU 531 HD13 0.01 -0.01 0.05 -0.04 0.93 0.93 2v1aA1 LEU 531 HD23 0.02 -0.00 0.02 -0.04 0.89 0.89 2v1aA1 ILE 532 H -0.02 0.56 -0.05 -0.55 8.25 8.18 2v1aA1 ILE 532 HA 0.01 0.02 0.35 -0.75 4.18 3.81 2v1aA1 ILE 532 HB 0.03 -0.04 -0.01 -0.04 1.89 1.83 2v1aA1 ILE 532 HG12 -0.05 0.10 0.12 -0.04 1.49 1.63 2v1aA1 ILE 532 HG13 -0.14 -0.00 -0.18 -0.04 1.21 0.84 2v1aA1 ILE 532 HG23 0.06 0.05 -0.07 -0.04 0.93 0.93 2v1aA1 ILE 532 HD13 0.05 -0.02 -0.25 -0.04 0.88 0.62 2v1aA1 LYS 533 H -0.12 0.59 -0.22 -0.55 8.42 8.12 2v1aA1 LYS 533 HA -0.32 0.04 0.51 -0.75 4.32 3.80 2v1aA1 LYS 533 HB2 -0.13 0.13 0.12 -0.04 1.87 1.95 2v1aA1 LYS 533 HB3 -0.15 -0.04 -0.02 -0.04 1.79 1.54 2v1aA1 LYS 533 HG2 -0.67 -0.05 -0.03 -0.04 1.46 0.67 2v1aA1 LYS 533 HG3 -0.23 0.12 0.02 -0.04 1.46 1.32 2v1aA1 LYS 533 HD2 -0.11 0.00 -0.05 -0.04 1.69 1.50 2v1aA1 LYS 533 HD3 -0.16 -0.01 -0.03 -0.04 1.68 1.45 2v1aA1 LYS 533 HE2 -0.10 -0.02 -0.05 -0.04 2.99 2.77 2v1aA1 LYS 533 HE3 -0.05 -0.01 -0.05 -0.04 2.99 2.85 2v1aA1 LYS 534 H -0.06 0.54 -0.08 -0.55 8.42 8.26 2v1aA1 LYS 534 HA -0.04 0.02 0.45 -0.75 4.32 3.99 2v1aA1 LYS 534 HB2 -0.03 0.02 0.13 -0.04 1.87 1.95 2v1aA1 LYS 534 HB3 -0.03 0.14 0.18 -0.04 1.79 2.03 2v1aA1 LYS 534 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.38 2v1aA1 LYS 534 HG3 -0.02 -0.02 -0.21 -0.04 1.46 1.17 2v1aA1 LYS 534 HD2 -0.03 -0.06 0.10 -0.04 1.69 1.65 2v1aA1 LYS 534 HD3 -0.03 0.01 0.03 -0.04 1.68 1.66 2v1aA1 LYS 534 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 2v1aA1 LYS 534 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2v1aA1 THR 535 H -0.03 0.50 -0.26 -0.55 8.28 7.94 2v1aA1 THR 535 HA -0.03 0.00 0.37 -0.75 4.39 3.98 2v1aA1 THR 535 HB 0.01 0.10 0.14 -0.04 4.32 4.53 2v1aA1 THR 535 HG23 0.01 -0.03 -0.15 -0.04 1.22 1.02 2v1aA1 ALA 536 H -0.04 0.55 -0.21 -0.55 8.40 8.16 2v1aA1 ALA 536 HA -0.04 -0.04 0.28 -0.75 4.34 3.79 2v1aA1 ALA 536 HB3 0.07 0.04 0.04 -0.04 1.41 1.52 2v1aA1 GLU 537 H -0.04 0.50 -0.30 -0.55 8.60 8.20 2v1aA1 GLU 537 HA -0.03 0.02 0.47 -0.75 4.29 4.00 2v1aA1 GLU 537 HB2 -0.04 0.15 0.16 -0.04 2.09 2.32 2v1aA1 GLU 537 HB3 -0.03 -0.05 0.02 -0.04 1.99 1.89 2v1aA1 GLU 537 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 2v1aA1 GLU 537 HG3 -0.04 0.13 0.06 -0.04 2.34 2.45 2v1aA1 ASN 538 H -0.06 0.52 -0.16 -0.55 8.53 8.28 2v1aA1 ASN 538 HA -0.05 0.02 0.43 -0.75 4.76 4.40 2v1aA1 ASN 538 HB2 -0.08 0.12 0.15 -0.04 2.88 3.03 2v1aA1 ASN 538 HB3 -0.06 -0.07 0.04 -0.04 2.79 2.66 2v1aA1 ASN 538 HD21 -0.02 -0.05 -0.08 -0.04 7.03 6.84 2v1aA1 ASN 538 HD22 -0.03 -0.06 -0.04 -0.04 7.74 7.58 2v1aA1 ILE 539 H -0.14 0.52 -0.18 -0.55 8.25 7.90 2v1aA1 ILE 539 HA -0.25 0.01 0.42 -0.75 4.18 3.61 2v1aA1 ILE 539 HB -0.24 0.10 0.03 -0.04 1.89 1.74 2v1aA1 ILE 539 HG12 -0.31 0.32 -0.03 -0.04 1.49 1.43 2v1aA1 ILE 539 HG13 -0.86 -0.06 -0.12 -0.04 1.21 0.13 2v1aA1 ILE 539 HG23 -0.44 -0.02 -0.12 -0.04 0.93 0.30 2v1aA1 ILE 539 HD13 -0.63 -0.03 -0.13 -0.04 0.88 0.06 2v1aA1 ASP 540 H -0.08 0.61 -0.17 -0.55 8.40 8.21 2v1aA1 ASP 540 HA -0.04 -0.03 0.45 -0.75 4.63 4.25 2v1aA1 ASP 540 HB2 -0.03 0.07 0.11 -0.04 2.71 2.83 2v1aA1 ASP 540 HB3 -0.03 0.15 0.17 -0.04 2.70 2.94 2v1aA1 GLU 541 H -0.05 0.47 -0.21 -0.55 8.60 8.25 2v1aA1 GLU 541 HA -0.03 0.04 0.42 -0.75 4.29 3.96 2v1aA1 GLU 541 HB2 -0.05 0.13 0.16 -0.04 2.09 2.29 2v1aA1 GLU 541 HB3 -0.03 -0.05 -0.00 -0.04 1.99 1.87 2v1aA1 GLU 541 HG2 -0.03 0.11 0.08 -0.04 2.34 2.46 2v1aA1 GLU 541 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.25 2v1aA1 ALA 542 H -0.08 0.48 -0.14 -0.55 8.40 8.10 2v1aA1 ALA 542 HA -0.06 0.02 0.41 -0.75 4.34 3.95 2v1aA1 ALA 542 HB3 -0.12 -0.00 0.09 -0.04 1.41 1.34 2v1aA1 ALA 543 H -0.08 0.60 -0.27 -0.55 8.40 8.11 2v1aA1 ALA 543 HA -0.11 -0.02 0.40 -0.75 4.34 3.86 2v1aA1 ALA 543 HB3 -0.04 -0.01 0.04 -0.04 1.41 1.36 2v1aA1 LYS 544 H -0.02 0.39 -0.42 -0.55 8.42 7.82 2v1aA1 LYS 544 HA 0.03 0.00 0.30 -0.75 4.32 3.90 2v1aA1 LYS 544 HB2 -0.01 0.16 0.09 -0.04 1.87 2.07 2v1aA1 LYS 544 HB3 -0.00 -0.07 0.01 -0.04 1.79 1.69 2v1aA1 LYS 544 HG2 -0.00 -0.04 0.05 -0.04 1.46 1.43 2v1aA1 LYS 544 HG3 -0.02 0.17 0.15 -0.04 1.46 1.72 2v1aA1 LYS 544 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 2v1aA1 LYS 544 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 2v1aA1 LYS 544 HE2 -0.02 -0.04 -0.05 -0.04 2.99 2.85 2v1aA1 LYS 544 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2v1aA1 GLU 545 H -0.01 0.23 -0.43 -0.55 8.60 7.84 2v1aA1 GLU 545 HA 0.02 0.22 0.84 -0.75 4.29 4.61 2v1aA1 GLU 545 HB2 0.00 -0.03 0.15 -0.04 2.09 2.17 2v1aA1 GLU 545 HB3 -0.00 -0.02 -0.03 -0.04 1.99 1.90 2v1aA1 GLU 545 HG2 -0.02 0.08 0.01 -0.04 2.34 2.37 2v1aA1 GLU 545 HG3 -0.02 0.01 -0.18 -0.04 2.34 2.11 2v1aA1 LEU 546 H 0.03 0.45 -0.36 -0.55 8.37 7.93 2v1aA1 LEU 546 HA -0.00 0.08 0.38 -0.75 4.35 4.05 2v1aA1 LEU 546 HB2 0.03 0.18 0.09 -0.04 1.64 1.90 2v1aA1 LEU 546 HB3 0.01 -0.04 0.04 -0.04 1.64 1.61 2v1aA1 LEU 546 HG -0.15 0.07 0.01 -0.04 1.64 1.52 2v1aA1 LEU 546 HD13 -0.35 -0.01 -0.02 -0.04 0.93 0.51 2v1aA1 LEU 546 HD23 -0.31 -0.02 -0.03 -0.04 0.89 0.49