============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 11 0.840 11.537 -6.755 17.703 -99.200 -91.000 TYR 14 0.840 10.207 4.860 9.547 -99.200 -91.000 PHE 20 1.000 10.136 -1.615 8.712 -99.200 -91.000 PHE 30 1.000 21.159 -1.416 8.985 -99.200 -91.000 HIS 58 0.900 26.898 -7.993 12.315 -99.200 -91.000 PHE 63 1.000 16.906 -6.954 5.909 -99.200 -91.000 PHE 68 1.000 9.142 -10.382 1.181 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1iD1 THR 401 HA -0.01 -0.03 0.13 -0.75 4.39 3.73 1d1iD1 THR 401 HB -0.01 -0.03 -0.10 -0.04 4.32 4.13 1d1iD1 THR 401 HG23 -0.01 0.02 -0.24 -0.04 1.22 0.94 1d1iD1 PRO 402 HA -0.02 0.04 0.49 -0.51 4.44 4.44 1d1iD1 PRO 402 HB2 -0.02 0.19 -0.03 -0.04 2.28 2.38 1d1iD1 PRO 402 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 1d1iD1 PRO 402 HG2 -0.02 0.14 -0.08 -0.04 2.03 2.03 1d1iD1 PRO 402 HG3 -0.01 0.02 0.04 -0.04 2.03 2.03 1d1iD1 PRO 402 HD2 -0.01 -0.03 -0.01 -0.04 3.68 3.59 1d1iD1 PRO 402 HD3 -0.01 0.13 0.07 -0.04 3.65 3.80 1d1iD1 ASP 403 H -0.03 0.08 0.13 -0.55 8.40 8.03 1d1iD1 ASP 403 HA -0.06 0.05 0.44 -0.75 4.63 4.30 1d1iD1 ASP 403 HB2 -0.03 -0.02 0.08 -0.04 2.71 2.70 1d1iD1 ASP 403 HB3 -0.05 0.01 -0.15 -0.04 2.70 2.47 1d1iD1 CYS 404 H -0.09 0.62 0.41 -0.55 8.50 8.90 1d1iD1 CYS 404 HA -0.05 0.16 0.86 -0.75 4.58 4.79 1d1iD1 CYS 404 HB2 -0.07 0.10 0.01 -0.04 2.97 2.97 1d1iD1 CYS 404 HB3 -0.11 0.08 0.10 -0.04 2.97 3.00 1d1iD1 VAL 405 H -0.12 0.35 0.31 -0.55 8.24 8.23 1d1iD1 VAL 405 HA -0.07 0.20 0.87 -0.75 4.13 4.39 1d1iD1 VAL 405 HB -0.09 -0.00 -0.21 -0.04 2.12 1.77 1d1iD1 VAL 405 HG13 -0.07 0.02 -0.14 -0.04 0.97 0.74 1d1iD1 VAL 405 HG23 -0.16 -0.01 -0.11 -0.04 0.95 0.62 1d1iD1 THR 406 H -0.06 0.26 0.17 -0.55 8.28 8.10 1d1iD1 THR 406 HA -0.09 0.37 1.03 -0.75 4.39 4.94 1d1iD1 THR 406 HB -0.05 -0.03 0.08 -0.04 4.32 4.29 1d1iD1 THR 406 HG23 -0.04 0.01 -0.13 -0.04 1.22 1.02 1d1iD1 GLY 407 H -0.07 0.64 0.35 -0.55 8.43 8.80 1d1iD1 GLY 407 HA2 -0.03 0.03 0.30 -0.51 4.01 3.79 1d1iD1 GLY 407 HA3 -0.05 0.06 0.67 -0.51 4.01 4.19 1d1iD1 LYS 408 H -0.02 0.09 0.18 -0.55 8.42 8.12 1d1iD1 LYS 408 HA -0.01 0.31 0.69 -0.75 4.32 4.56 1d1iD1 LYS 408 HB2 -0.01 -0.07 0.10 -0.04 1.87 1.85 1d1iD1 LYS 408 HB3 0.01 0.13 0.06 -0.04 1.79 1.94 1d1iD1 LYS 408 HG2 0.00 0.22 -0.16 -0.04 1.46 1.49 1d1iD1 LYS 408 HG3 -0.01 -0.18 0.02 -0.04 1.46 1.25 1d1iD1 LYS 408 HD2 0.00 -0.07 0.02 -0.04 1.69 1.60 1d1iD1 LYS 408 HD3 0.01 0.12 0.01 -0.04 1.68 1.77 1d1iD1 LYS 408 HE2 -0.00 -0.13 -0.02 -0.04 2.99 2.80 1d1iD1 LYS 408 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1d1iD1 VAL 409 H 0.01 0.23 0.10 -0.55 8.24 8.02 1d1iD1 VAL 409 HA -0.06 0.10 0.66 -0.75 4.13 4.08 1d1iD1 VAL 409 HB 0.04 0.02 0.10 -0.04 2.12 2.24 1d1iD1 VAL 409 HG13 0.02 -0.02 -0.21 -0.04 0.97 0.72 1d1iD1 VAL 409 HG23 0.03 0.01 -0.06 -0.04 0.95 0.88 1d1iD1 GLU 410 H -0.12 0.68 0.37 -0.55 8.60 8.99 1d1iD1 GLU 410 HA 0.01 0.09 0.52 -0.75 4.29 4.16 1d1iD1 GLU 410 HB2 -0.20 -0.04 0.10 -0.04 2.09 1.91 1d1iD1 GLU 410 HB3 0.05 -0.04 0.00 -0.04 1.99 1.97 1d1iD1 GLU 410 HG2 -0.07 0.06 0.03 -0.04 2.34 2.33 1d1iD1 GLU 410 HG3 -0.04 0.01 -0.05 -0.04 2.34 2.21 1d1iD1 TYR 411 H -0.28 0.25 0.23 -0.55 8.29 7.94 1d1iD1 TYR 411 HA 0.01 0.14 0.30 -0.75 4.56 4.25 1d1iD1 TYR 411 HB2 -0.01 0.04 0.13 -0.04 3.06 3.18 1d1iD1 TYR 411 HB3 0.00 0.16 0.03 -0.04 2.98 3.13 1d1iD1 TYR 411 HD2 -0.02 0.06 -0.38 -0.04 7.15 6.77 1d1iD1 TYR 411 HE2 -0.01 -0.00 -0.18 -0.04 6.85 6.61 1d1iD1 THR 412 H 0.14 0.25 0.18 -0.55 8.28 8.31 1d1iD1 THR 412 HA -0.10 0.30 0.96 -0.75 4.39 4.79 1d1iD1 THR 412 HB -0.52 -0.01 0.02 -0.04 4.32 3.77 1d1iD1 THR 412 HG23 0.16 -0.01 -0.19 -0.04 1.22 1.14 1d1iD1 LYS 413 H -0.54 0.54 0.28 -0.55 8.42 8.16 1d1iD1 LYS 413 HA -0.03 0.13 0.85 -0.75 4.32 4.52 1d1iD1 LYS 413 HB2 0.05 0.07 -0.26 -0.04 1.87 1.69 1d1iD1 LYS 413 HB3 -0.02 -0.07 -0.06 -0.04 1.79 1.60 1d1iD1 LYS 413 HG2 -0.01 -0.06 -0.49 -0.04 1.46 0.87 1d1iD1 LYS 413 HG3 0.01 0.06 -0.01 -0.04 1.46 1.48 1d1iD1 LYS 413 HD2 -0.01 0.02 -0.09 -0.04 1.69 1.57 1d1iD1 LYS 413 HD3 0.01 -0.05 -0.14 -0.04 1.68 1.46 1d1iD1 LYS 413 HE2 0.00 0.05 -0.03 -0.04 2.99 2.97 1d1iD1 LYS 413 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.87 1d1iD1 TYR 414 H 0.14 0.19 0.16 -0.55 8.29 8.24 1d1iD1 TYR 414 HA 0.16 0.17 0.88 -0.75 4.56 5.02 1d1iD1 TYR 414 HB2 0.21 -0.02 0.07 -0.04 3.06 3.28 1d1iD1 TYR 414 HB3 0.08 -0.01 0.09 -0.04 2.98 3.11 1d1iD1 TYR 414 HD2 0.20 -0.04 -0.17 -0.04 7.15 7.10 1d1iD1 TYR 414 HE2 0.06 -0.01 -0.01 -0.04 6.85 6.84 1d1iD1 ASN 415 H -0.34 0.59 0.24 -0.55 8.53 8.48 1d1iD1 ASN 415 HA 0.02 0.21 0.65 -0.75 4.76 4.88 1d1iD1 ASN 415 HB2 -0.12 -0.03 -0.06 -0.04 2.88 2.63 1d1iD1 ASN 415 HB3 -0.07 -0.10 -0.01 -0.04 2.79 2.58 1d1iD1 ASN 415 HD21 -0.02 0.01 -0.28 -0.04 7.03 6.70 1d1iD1 ASN 415 HD22 -0.06 -0.08 -0.41 -0.04 7.74 7.14 1d1iD1 ASP 416 H 0.01 0.17 0.14 -0.55 8.40 8.17 1d1iD1 ASP 416 HA 0.09 0.13 0.23 -0.75 4.63 4.32 1d1iD1 ASP 416 HB2 0.03 0.03 0.13 -0.04 2.71 2.85 1d1iD1 ASP 416 HB3 0.00 -0.01 0.08 -0.04 2.70 2.73 1d1iD1 ASP 417 H -0.04 0.01 -0.31 -0.55 8.40 7.52 1d1iD1 ASP 417 HA 0.00 0.22 0.76 -0.75 4.63 4.86 1d1iD1 ASP 417 HB2 -0.03 0.05 0.15 -0.04 2.71 2.84 1d1iD1 ASP 417 HB3 -0.04 0.01 0.02 -0.04 2.70 2.66 1d1iD1 ASP 418 H -0.04 0.48 -0.38 -0.55 8.40 7.91 1d1iD1 ASP 418 HA -0.29 0.08 0.31 -0.75 4.63 3.97 1d1iD1 ASP 418 HB2 0.01 0.20 0.07 -0.04 2.71 2.95 1d1iD1 ASP 418 HB3 0.04 -0.07 0.19 -0.04 2.70 2.82 1d1iD1 THR 419 H -0.11 -0.10 -0.44 -0.55 8.28 7.08 1d1iD1 THR 419 HA -0.01 0.23 0.84 -0.75 4.39 4.70 1d1iD1 THR 419 HB 0.19 0.05 -0.03 -0.04 4.32 4.50 1d1iD1 THR 419 HG23 0.00 0.01 -0.09 -0.04 1.22 1.11 1d1iD1 PHE 420 H 0.16 0.48 0.29 -0.55 8.34 8.72 1d1iD1 PHE 420 HA -0.07 0.27 1.04 -0.75 4.62 5.10 1d1iD1 PHE 420 HB2 -0.07 0.02 -0.18 -0.04 3.15 2.89 1d1iD1 PHE 420 HB3 0.00 -0.06 0.07 -0.04 3.06 3.03 1d1iD1 PHE 420 HD2 0.08 -0.02 -0.14 -0.04 7.28 7.15 1d1iD1 PHE 420 HE2 0.17 -0.02 -0.14 -0.04 7.38 7.35 1d1iD1 PHE 420 HZ 0.12 -0.00 -0.09 -0.04 7.32 7.30 1d1iD1 THR 421 H -0.28 0.66 0.35 -0.55 8.28 8.46 1d1iD1 THR 421 HA 0.13 0.29 1.15 -0.75 4.39 5.21 1d1iD1 THR 421 HB -0.03 -0.06 0.04 -0.04 4.32 4.23 1d1iD1 THR 421 HG23 0.07 0.01 -0.25 -0.04 1.22 1.01 1d1iD1 VAL 422 H 0.10 0.72 0.41 -0.55 8.24 8.92 1d1iD1 VAL 422 HA -0.11 0.25 1.01 -0.75 4.13 4.52 1d1iD1 VAL 422 HB 0.16 -0.03 -0.18 -0.04 2.12 2.04 1d1iD1 VAL 422 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.78 1d1iD1 VAL 422 HG23 -0.04 0.01 -0.14 -0.04 0.95 0.74 1d1iD1 LYS 423 H -0.37 0.53 0.29 -0.55 8.42 8.31 1d1iD1 LYS 423 HA -0.24 0.32 1.02 -0.75 4.32 4.66 1d1iD1 LYS 423 HB2 -1.07 -0.02 -0.04 -0.04 1.87 0.69 1d1iD1 LYS 423 HB3 -1.08 -0.14 0.19 -0.04 1.79 0.72 1d1iD1 LYS 423 HG2 -0.25 -0.02 -0.12 -0.04 1.46 1.02 1d1iD1 LYS 423 HG3 -0.21 0.06 -0.37 -0.04 1.46 0.91 1d1iD1 LYS 423 HD2 -0.11 0.05 -0.51 -0.04 1.69 1.08 1d1iD1 LYS 423 HD3 -0.01 -0.05 -0.19 -0.04 1.68 1.39 1d1iD1 LYS 423 HE2 -0.04 0.18 -0.29 -0.04 2.99 2.79 1d1iD1 LYS 423 HE3 0.01 -0.03 -0.31 -0.04 2.99 2.62 1d1iD1 VAL 424 H -0.15 0.60 0.12 -0.55 8.24 8.26 1d1iD1 VAL 424 HA -0.11 0.25 0.77 -0.75 4.13 4.29 1d1iD1 VAL 424 HB -0.16 -0.04 -0.09 -0.04 2.12 1.79 1d1iD1 VAL 424 HG13 -0.10 0.04 -0.41 -0.04 0.97 0.45 1d1iD1 VAL 424 HG23 -0.14 -0.01 -0.33 -0.04 0.95 0.43 1d1iD1 GLY 425 H -0.06 0.21 0.06 -0.55 8.43 8.08 1d1iD1 GLY 425 HA2 -0.04 0.07 0.37 -0.51 4.01 3.89 1d1iD1 GLY 425 HA3 -0.05 0.02 0.43 -0.51 4.01 3.90 1d1iD1 ASP 426 H -0.04 0.15 0.19 -0.55 8.40 8.16 1d1iD1 ASP 426 HA -0.01 0.19 0.66 -0.75 4.63 4.72 1d1iD1 ASP 426 HB2 -0.00 0.00 0.16 -0.04 2.71 2.82 1d1iD1 ASP 426 HB3 -0.01 -0.01 -0.00 -0.04 2.70 2.63 1d1iD1 LYS 427 H -0.06 0.51 -0.20 -0.55 8.42 8.12 1d1iD1 LYS 427 HA -0.01 0.20 1.12 -0.75 4.32 4.88 1d1iD1 LYS 427 HB2 -0.07 0.02 -0.09 -0.04 1.87 1.69 1d1iD1 LYS 427 HB3 -0.03 0.04 -0.24 -0.04 1.79 1.52 1d1iD1 LYS 427 HG2 -0.03 -0.13 -0.36 -0.04 1.46 0.90 1d1iD1 LYS 427 HG3 -0.05 0.03 -0.21 -0.04 1.46 1.19 1d1iD1 LYS 427 HD2 -0.01 -0.05 -0.37 -0.04 1.69 1.23 1d1iD1 LYS 427 HD3 0.01 0.03 -0.15 -0.04 1.68 1.53 1d1iD1 LYS 427 HE2 -0.01 0.04 -0.26 -0.04 2.99 2.72 1d1iD1 LYS 427 HE3 0.03 0.06 -0.15 -0.04 2.99 2.88 1d1iD1 GLU 428 H 0.01 0.14 0.19 -0.55 8.60 8.39 1d1iD1 GLU 428 HA -0.06 0.28 0.90 -0.75 4.29 4.66 1d1iD1 GLU 428 HB2 0.05 -0.01 0.08 -0.04 2.09 2.18 1d1iD1 GLU 428 HB3 0.07 -0.09 0.10 -0.04 1.99 2.02 1d1iD1 GLU 428 HG2 0.05 0.07 -0.11 -0.04 2.34 2.31 1d1iD1 GLU 428 HG3 0.04 0.01 -0.10 -0.04 2.34 2.25 1d1iD1 LEU 429 H 0.03 0.69 0.38 -0.55 8.37 8.92 1d1iD1 LEU 429 HA 0.12 0.21 0.96 -0.75 4.35 4.89 1d1iD1 LEU 429 HB2 -0.06 -0.05 -0.04 -0.04 1.64 1.45 1d1iD1 LEU 429 HB3 0.27 0.04 -0.07 -0.04 1.64 1.83 1d1iD1 LEU 429 HG -0.08 0.01 -0.21 -0.04 1.64 1.32 1d1iD1 LEU 429 HD13 -0.06 0.00 -0.10 -0.04 0.93 0.73 1d1iD1 LEU 429 HD23 -0.19 -0.02 -0.25 -0.04 0.89 0.39 1d1iD1 PHE 430 H 0.04 0.64 0.29 -0.55 8.34 8.76 1d1iD1 PHE 430 HA 0.11 0.30 1.26 -0.75 4.62 5.54 1d1iD1 PHE 430 HB2 -0.02 -0.04 -0.13 -0.04 3.15 2.92 1d1iD1 PHE 430 HB3 0.01 -0.03 -0.22 -0.04 3.06 2.79 1d1iD1 PHE 430 HD2 -0.03 0.03 -0.37 -0.04 7.28 6.87 1d1iD1 PHE 430 HE2 -0.02 0.07 -0.10 -0.04 7.38 7.29 1d1iD1 PHE 430 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 1d1iD1 THR 431 H 0.01 0.61 0.40 -0.55 8.28 8.75 1d1iD1 THR 431 HA -0.67 0.18 1.13 -0.75 4.39 4.28 1d1iD1 THR 431 HB -1.90 0.06 -0.12 -0.04 4.32 2.31 1d1iD1 THR 431 HG23 -0.09 0.03 -0.01 -0.04 1.22 1.11 1d1iD1 ASN 432 H -0.17 0.22 0.20 -0.55 8.53 8.24 1d1iD1 ASN 432 HA 0.04 0.22 0.98 -0.75 4.76 5.25 1d1iD1 ASN 432 HB2 0.03 0.05 0.18 -0.04 2.88 3.11 1d1iD1 ASN 432 HB3 0.13 0.01 0.06 -0.04 2.79 2.95 1d1iD1 ASN 432 HD21 -0.01 0.01 -0.00 -0.04 7.03 6.99 1d1iD1 ASN 432 HD22 0.03 0.03 0.02 -0.04 7.74 7.78 1d1iD1 ARG 433 H -0.13 0.09 -0.15 -0.55 8.46 7.73 1d1iD1 ARG 433 HA -0.04 0.15 0.73 -0.75 4.34 4.42 1d1iD1 ARG 433 HB2 -0.08 0.00 0.20 -0.04 1.90 1.98 1d1iD1 ARG 433 HB3 -0.03 -0.02 0.11 -0.04 1.80 1.81 1d1iD1 ARG 433 HG2 -0.13 -0.04 0.13 -0.04 1.67 1.58 1d1iD1 ARG 433 HG3 -0.06 0.09 0.12 -0.04 1.67 1.77 1d1iD1 ARG 433 HD2 -0.03 0.02 0.05 -0.04 3.22 3.21 1d1iD1 ARG 433 HD3 -0.04 0.05 -0.12 -0.04 3.22 3.07 1d1iD1 ALA 434 H -0.02 0.27 0.17 -0.55 8.40 8.27 1d1iD1 ALA 434 HA -0.04 0.13 0.37 -0.75 4.34 4.05 1d1iD1 ALA 434 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 1d1iD1 ASN 435 H -0.02 0.09 -0.20 -0.55 8.53 7.85 1d1iD1 ASN 435 HA -0.03 0.07 0.22 -0.75 4.76 4.27 1d1iD1 ASN 435 HB2 -0.01 -0.00 0.03 -0.04 2.88 2.87 1d1iD1 ASN 435 HB3 -0.01 0.04 0.04 -0.04 2.79 2.82 1d1iD1 ASN 435 HD21 -0.01 0.03 0.03 -0.04 7.03 7.04 1d1iD1 ASN 435 HD22 -0.00 0.03 0.02 -0.04 7.74 7.74 1d1iD1 LEU 436 H -0.03 0.35 -0.42 -0.55 8.37 7.73 1d1iD1 LEU 436 HA 0.04 0.07 0.49 -0.75 4.35 4.21 1d1iD1 LEU 436 HB2 -0.01 0.18 0.07 -0.04 1.64 1.84 1d1iD1 LEU 436 HB3 0.12 -0.03 -0.01 -0.04 1.64 1.68 1d1iD1 LEU 436 HG 0.06 -0.06 -0.03 -0.04 1.64 1.57 1d1iD1 LEU 436 HD13 0.06 0.04 -0.03 -0.04 0.93 0.95 1d1iD1 LEU 436 HD23 0.26 0.01 -0.04 -0.04 0.89 1.08 1d1iD1 GLN 437 H -0.16 0.58 -0.22 -0.55 8.47 8.12 1d1iD1 GLN 437 HA -0.94 0.03 0.26 -0.75 4.36 2.96 1d1iD1 GLN 437 HB2 -0.21 0.04 0.17 -0.04 2.15 2.11 1d1iD1 GLN 437 HB3 -0.56 -0.02 0.01 -0.04 2.02 1.41 1d1iD1 GLN 437 HG2 -0.70 -0.05 -0.04 -0.04 2.40 1.58 1d1iD1 GLN 437 HG3 -0.22 0.05 0.07 -0.04 2.39 2.25 1d1iD1 GLN 437 HE21 0.01 0.09 0.02 -0.04 6.97 7.04 1d1iD1 GLN 437 HE22 -0.05 -0.02 -0.10 -0.04 7.69 7.48 1d1iD1 SER 438 H -0.12 0.22 -0.07 -0.55 8.46 7.95 1d1iD1 SER 438 HA -0.06 0.07 0.33 -0.75 4.49 4.07 1d1iD1 SER 438 HB2 -0.04 0.02 0.04 -0.04 3.95 3.92 1d1iD1 SER 438 HB3 -0.05 0.02 0.07 -0.04 3.93 3.93 1d1iD1 LEU 439 H -0.06 0.22 -0.30 -0.55 8.37 7.69 1d1iD1 LEU 439 HA -0.13 0.05 0.33 -0.75 4.35 3.85 1d1iD1 LEU 439 HB2 0.07 0.07 0.10 -0.04 1.64 1.84 1d1iD1 LEU 439 HB3 -0.37 -0.01 0.01 -0.04 1.64 1.23 1d1iD1 LEU 439 HG -0.05 0.21 0.11 -0.04 1.64 1.87 1d1iD1 LEU 439 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.79 1d1iD1 LEU 439 HD23 -0.16 -0.02 -0.02 -0.04 0.89 0.65 1d1iD1 LEU 440 H 0.08 0.67 -0.11 -0.55 8.37 8.46 1d1iD1 LEU 440 HA 0.32 0.02 0.36 -0.75 4.35 4.29 1d1iD1 LEU 440 HB2 0.25 0.12 0.06 -0.04 1.64 2.03 1d1iD1 LEU 440 HB3 0.34 -0.05 -0.09 -0.04 1.64 1.81 1d1iD1 LEU 440 HG 0.32 -0.01 -0.05 -0.04 1.64 1.86 1d1iD1 LEU 440 HD13 0.41 -0.01 -0.18 -0.04 0.93 1.12 1d1iD1 LEU 440 HD23 0.18 -0.01 -0.12 -0.04 0.89 0.89 1d1iD1 LEU 441 H 0.07 0.55 -0.11 -0.55 8.37 8.33 1d1iD1 LEU 441 HA 0.19 0.02 0.44 -0.75 4.35 4.24 1d1iD1 LEU 441 HB2 0.17 0.03 0.08 -0.04 1.64 1.88 1d1iD1 LEU 441 HB3 0.06 0.06 0.09 -0.04 1.64 1.80 1d1iD1 LEU 441 HG 0.09 -0.02 -0.08 -0.04 1.64 1.59 1d1iD1 LEU 441 HD13 0.18 -0.01 0.01 -0.04 0.93 1.07 1d1iD1 LEU 441 HD23 0.09 -0.00 -0.04 -0.04 0.89 0.90 1d1iD1 SER 442 H 0.03 0.63 -0.16 -0.55 8.46 8.41 1d1iD1 SER 442 HA 0.02 -0.00 0.41 -0.75 4.49 4.17 1d1iD1 SER 442 HB2 -0.05 0.13 0.16 -0.04 3.95 4.16 1d1iD1 SER 442 HB3 -0.03 -0.05 0.01 -0.04 3.93 3.82 1d1iD1 ALA 443 H 0.09 0.53 -0.14 -0.55 8.40 8.34 1d1iD1 ALA 443 HA 0.09 -0.02 0.40 -0.75 4.34 4.05 1d1iD1 ALA 443 HB3 0.26 0.02 0.05 -0.04 1.41 1.71 1d1iD1 GLN 444 H 0.11 0.52 -0.21 -0.55 8.47 8.35 1d1iD1 GLN 444 HA 0.06 0.01 0.49 -0.75 4.36 4.17 1d1iD1 GLN 444 HB2 0.11 -0.05 0.06 -0.04 2.15 2.23 1d1iD1 GLN 444 HB3 0.10 0.13 0.19 -0.04 2.02 2.40 1d1iD1 GLN 444 HG2 0.07 0.02 -0.25 -0.04 2.40 2.20 1d1iD1 GLN 444 HG3 0.06 0.15 -0.04 -0.04 2.39 2.51 1d1iD1 GLN 444 HE21 0.11 -0.15 -0.02 -0.04 6.97 6.86 1d1iD1 GLN 444 HE22 0.08 0.14 -0.12 -0.04 7.69 7.75 1d1iD1 ILE 445 H 0.06 0.56 -0.04 -0.55 8.25 8.28 1d1iD1 ILE 445 HA 0.04 0.01 0.34 -0.75 4.18 3.82 1d1iD1 ILE 445 HB 0.03 0.06 0.19 -0.04 1.89 2.14 1d1iD1 ILE 445 HG12 0.04 -0.04 0.04 -0.04 1.49 1.49 1d1iD1 ILE 445 HG13 0.06 0.06 0.07 -0.04 1.21 1.36 1d1iD1 ILE 445 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.82 1d1iD1 ILE 445 HD13 0.04 -0.03 -0.05 -0.04 0.88 0.79 1d1iD1 THR 446 H 0.04 0.52 -0.16 -0.55 8.28 8.13 1d1iD1 THR 446 HA 0.02 0.12 0.49 -0.75 4.39 4.27 1d1iD1 THR 446 HB 0.02 -0.05 0.10 -0.04 4.32 4.35 1d1iD1 THR 446 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.16 1d1iD1 GLY 447 H 0.04 0.37 -0.32 -0.55 8.43 7.97 1d1iD1 GLY 447 HA2 0.03 0.02 0.33 -0.51 4.01 3.87 1d1iD1 GLY 447 HA3 0.02 0.00 0.37 -0.51 4.01 3.89 1d1iD1 MET 448 H 0.05 0.33 0.02 -0.55 8.47 8.33 1d1iD1 MET 448 HA 0.04 0.09 0.40 -0.75 4.52 4.29 1d1iD1 MET 448 HB2 0.12 -0.11 0.04 -0.04 2.15 2.16 1d1iD1 MET 448 HB3 0.11 0.11 0.03 -0.04 2.03 2.23 1d1iD1 MET 448 HG2 0.05 0.02 -0.05 -0.04 2.63 2.61 1d1iD1 MET 448 HG3 0.05 0.01 -0.06 -0.04 2.56 2.52 1d1iD1 MET 448 HE3 0.06 -0.01 -0.11 -0.04 2.10 1.99 1d1iD1 THR 449 H 0.03 0.30 0.18 -0.55 8.28 8.24 1d1iD1 THR 449 HA -0.01 0.12 0.60 -0.75 4.39 4.35 1d1iD1 THR 449 HB -0.00 -0.06 0.12 -0.04 4.32 4.34 1d1iD1 THR 449 HG23 -0.03 -0.02 -0.12 -0.04 1.22 1.01 1d1iD1 VAL 450 H -0.06 0.65 0.28 -0.55 8.24 8.57 1d1iD1 VAL 450 HA -0.13 0.36 1.17 -0.75 4.13 4.78 1d1iD1 VAL 450 HB -0.31 -0.03 -0.02 -0.04 2.12 1.72 1d1iD1 VAL 450 HG13 -0.03 0.00 -0.21 -0.04 0.97 0.69 1d1iD1 VAL 450 HG23 -0.13 0.01 -0.15 -0.04 0.95 0.64 1d1iD1 THR 451 H -0.20 0.47 0.32 -0.55 8.28 8.32 1d1iD1 THR 451 HA -0.13 0.30 1.09 -0.75 4.39 4.89 1d1iD1 THR 451 HB -0.10 -0.08 0.12 -0.04 4.32 4.21 1d1iD1 THR 451 HG23 -0.08 -0.00 -0.21 -0.04 1.22 0.88 1d1iD1 ILE 452 H -0.19 0.59 0.29 -0.55 8.25 8.38 1d1iD1 ILE 452 HA -0.27 0.28 1.04 -0.75 4.18 4.48 1d1iD1 ILE 452 HB -0.34 -0.05 0.07 -0.04 1.89 1.53 1d1iD1 ILE 452 HG12 -0.62 0.04 -0.15 -0.04 1.49 0.72 1d1iD1 ILE 452 HG13 -0.35 -0.07 -0.30 -0.04 1.21 0.45 1d1iD1 ILE 452 HG23 -0.63 0.01 -0.23 -0.04 0.93 0.04 1d1iD1 ILE 452 HD13 -0.63 -0.00 -0.19 -0.04 0.88 0.02 1d1iD1 LYS 453 H -0.10 0.59 0.23 -0.55 8.42 8.58 1d1iD1 LYS 453 HA -0.07 0.18 0.90 -0.75 4.32 4.57 1d1iD1 LYS 453 HB2 -0.03 -0.13 0.01 -0.04 1.87 1.68 1d1iD1 LYS 453 HB3 -0.03 0.12 -0.35 -0.04 1.79 1.49 1d1iD1 LYS 453 HG2 -0.05 0.03 -0.42 -0.04 1.46 0.98 1d1iD1 LYS 453 HG3 -0.07 -0.14 -0.44 -0.04 1.46 0.77 1d1iD1 LYS 453 HD2 -0.04 -0.07 -0.18 -0.04 1.69 1.35 1d1iD1 LYS 453 HD3 -0.03 -0.07 -0.14 -0.04 1.68 1.40 1d1iD1 LYS 453 HE2 -0.02 -0.08 -0.07 -0.04 2.99 2.77 1d1iD1 LYS 453 HE3 -0.02 0.37 -0.03 -0.04 2.99 3.27 1d1iD1 THR 454 H -0.05 0.59 0.12 -0.55 8.28 8.39 1d1iD1 THR 454 HA -0.01 0.01 0.60 -0.75 4.39 4.24 1d1iD1 THR 454 HB 0.02 0.02 -0.12 -0.04 4.32 4.20 1d1iD1 THR 454 HG23 -0.08 0.01 -0.38 -0.04 1.22 0.72 1d1iD1 ASN 455 H -0.02 0.13 0.15 -0.55 8.53 8.25 1d1iD1 ASN 455 HA -0.01 0.18 0.67 -0.75 4.76 4.85 1d1iD1 ASN 455 HB2 -0.00 -0.03 0.14 -0.04 2.88 2.95 1d1iD1 ASN 455 HB3 0.01 0.02 0.10 -0.04 2.79 2.88 1d1iD1 ASN 455 HD21 -0.00 0.04 0.02 -0.04 7.03 7.06 1d1iD1 ASN 455 HD22 -0.00 -0.02 0.04 -0.04 7.74 7.72 1d1iD1 ALA 456 H -0.05 0.10 -0.17 -0.55 8.40 7.73 1d1iD1 ALA 456 HA 0.01 0.17 0.58 -0.75 4.34 4.35 1d1iD1 ALA 456 HB3 -0.13 0.05 0.18 -0.04 1.41 1.47 1d1iD1 CYS 457 H -0.02 0.38 -0.37 -0.55 8.50 7.95 1d1iD1 CYS 457 HA -0.12 0.09 0.51 -0.75 4.58 4.31 1d1iD1 CYS 457 HB2 -0.04 0.14 -0.06 -0.04 2.97 2.96 1d1iD1 CYS 457 HB3 -0.01 0.01 0.15 -0.04 2.97 3.08 1d1iD1 HIS 458 H -0.27 0.57 0.19 -0.55 8.41 8.35 1d1iD1 HIS 458 HA 0.01 0.09 0.56 -0.75 4.63 4.53 1d1iD1 HIS 458 HB2 0.02 -0.00 0.04 -0.04 3.26 3.27 1d1iD1 HIS 458 HB3 0.01 0.09 -0.17 -0.04 3.20 3.08 1d1iD1 HIS 458 HD2 0.02 0.02 -0.28 -0.04 6.97 6.68 1d1iD1 HIS 458 HE1 0.07 0.01 -0.17 -0.04 7.75 7.61 1d1iD1 ASN 459 H 0.13 0.13 0.16 -0.55 8.53 8.39 1d1iD1 ASN 459 HA 0.07 0.07 0.58 -0.75 4.76 4.72 1d1iD1 ASN 459 HB2 0.08 -0.00 0.21 -0.04 2.88 3.12 1d1iD1 ASN 459 HB3 0.08 0.03 0.06 -0.04 2.79 2.92 1d1iD1 ASN 459 HD21 0.03 0.21 0.15 -0.04 7.03 7.38 1d1iD1 ASN 459 HD22 0.04 -0.03 0.12 -0.04 7.74 7.84 1d1iD1 GLY 460 H 0.11 0.71 0.43 -0.55 8.43 9.13 1d1iD1 GLY 460 HA2 0.18 -0.06 0.29 -0.51 4.01 3.91 1d1iD1 GLY 460 HA3 0.16 0.05 0.52 -0.51 4.01 4.23 1d1iD1 GLY 461 H -0.00 0.48 0.05 -0.55 8.43 8.41 1d1iD1 GLY 461 HA2 -0.01 -0.03 0.52 -0.51 4.01 3.98 1d1iD1 GLY 461 HA3 -0.41 0.32 0.44 -0.51 4.01 3.85 1d1iD1 GLY 462 H -0.11 0.05 0.25 -0.55 8.43 8.07 1d1iD1 GLY 462 HA2 -1.26 0.31 0.87 -0.51 4.01 3.42 1d1iD1 GLY 462 HA3 -0.69 -0.05 0.39 -0.51 4.01 3.14 1d1iD1 PHE 463 H -0.67 0.53 0.44 -0.55 8.34 8.09 1d1iD1 PHE 463 HA -0.16 0.07 0.67 -0.75 4.62 4.45 1d1iD1 PHE 463 HB2 -0.12 0.04 0.07 -0.04 3.15 3.10 1d1iD1 PHE 463 HB3 -0.16 0.09 -0.29 -0.04 3.06 2.65 1d1iD1 PHE 463 HD2 -0.13 0.00 -0.37 -0.04 7.28 6.74 1d1iD1 PHE 463 HE2 -0.03 0.02 -0.38 -0.04 7.38 6.95 1d1iD1 PHE 463 HZ 0.05 0.00 -0.22 -0.04 7.32 7.11 1d1iD1 SER 464 H 0.07 0.09 0.29 -0.55 8.46 8.36 1d1iD1 SER 464 HA -0.17 0.10 0.69 -0.75 4.49 4.36 1d1iD1 SER 464 HB2 -0.03 -0.00 0.14 -0.04 3.95 4.02 1d1iD1 SER 464 HB3 -0.10 -0.00 0.05 -0.04 3.93 3.84 1d1iD1 GLU 465 H 0.14 0.10 0.27 -0.55 8.60 8.57 1d1iD1 GLU 465 HA 0.05 0.19 0.83 -0.75 4.29 4.61 1d1iD1 GLU 465 HB2 0.01 0.11 0.21 -0.04 2.09 2.38 1d1iD1 GLU 465 HB3 -0.00 0.05 -0.00 -0.04 1.99 2.00 1d1iD1 GLU 465 HG2 0.02 0.04 -0.07 -0.04 2.34 2.29 1d1iD1 GLU 465 HG3 0.02 -0.16 -0.03 -0.04 2.34 2.13 1d1iD1 VAL 466 H -0.01 0.32 0.25 -0.55 8.24 8.26 1d1iD1 VAL 466 HA -0.20 0.31 1.16 -0.75 4.13 4.64 1d1iD1 VAL 466 HB -0.37 -0.04 -0.12 -0.04 2.12 1.56 1d1iD1 VAL 466 HG13 -0.63 0.01 -0.23 -0.04 0.97 0.08 1d1iD1 VAL 466 HG23 0.09 0.01 -0.38 -0.04 0.95 0.63 1d1iD1 ILE 467 H -0.26 0.59 0.36 -0.55 8.25 8.39 1d1iD1 ILE 467 HA -0.07 0.15 0.83 -0.75 4.18 4.34 1d1iD1 ILE 467 HB -0.10 -0.05 0.12 -0.04 1.89 1.82 1d1iD1 ILE 467 HG12 -0.02 0.04 -0.06 -0.04 1.49 1.40 1d1iD1 ILE 467 HG13 -0.07 -0.07 -0.27 -0.04 1.21 0.77 1d1iD1 ILE 467 HG23 -0.01 0.01 -0.19 -0.04 0.93 0.69 1d1iD1 ILE 467 HD13 -0.04 0.01 -0.08 -0.04 0.88 0.72 1d1iD1 PHE 468 H 0.18 0.21 0.15 -0.55 8.34 8.32 1d1iD1 PHE 468 HA -0.01 0.21 0.85 -0.75 4.62 4.93 1d1iD1 PHE 468 HB2 0.00 -0.02 0.14 -0.04 3.15 3.24 1d1iD1 PHE 468 HB3 0.00 0.04 -0.02 -0.04 3.06 3.05 1d1iD1 PHE 468 HD2 0.01 0.03 -0.04 -0.04 7.28 7.23 1d1iD1 PHE 468 HE2 0.03 0.02 -0.17 -0.04 7.38 7.22 1d1iD1 PHE 468 HZ 0.04 -0.04 -0.16 -0.04 7.32 7.12 1d1iD1 ARG 469 H 0.07 0.73 0.18 -0.55 8.46 8.89 1d1iD1 ARG 469 HA 0.06 0.23 0.77 -0.75 4.34 4.65 1d1iD1 ARG 469 HB2 0.01 0.02 0.07 -0.04 1.90 1.96 1d1iD1 ARG 469 HB3 0.02 0.01 0.05 -0.04 1.80 1.84 1d1iD1 ARG 469 HG2 0.02 0.03 -0.17 -0.04 1.67 1.51 1d1iD1 ARG 469 HG3 0.00 -0.03 -0.39 -0.04 1.67 1.20 1d1iD1 ARG 469 HD2 -0.02 -0.00 -0.14 -0.04 3.22 3.02 1d1iD1 ARG 469 HD3 -0.00 0.00 -0.06 -0.04 3.22 3.12