============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 2 1.000 45.588 19.347 23.744 -99.200 -91.000 PHE 26 1.000 46.295 25.897 11.030 -99.200 -91.000 TYR 27 0.840 53.892 28.751 14.041 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j4wD1 ILE 421 HA 0.16 -0.17 0.23 -0.75 4.18 3.64 2j4wD1 ILE 421 HB 0.06 0.11 -0.02 -0.04 1.89 2.00 2j4wD1 ILE 421 HG12 0.05 -0.07 0.04 -0.04 1.49 1.47 2j4wD1 ILE 421 HG13 0.06 -0.00 0.05 -0.04 1.21 1.27 2j4wD1 ILE 421 HG23 0.08 -0.02 -0.11 -0.04 0.93 0.84 2j4wD1 ILE 421 HD13 0.03 0.02 0.03 -0.04 0.88 0.92 2j4wD1 PHE 422 H 0.34 0.00 0.12 -0.55 8.34 8.25 2j4wD1 PHE 422 HA 0.03 0.13 0.54 -0.75 4.62 4.56 2j4wD1 PHE 422 HB2 0.03 -0.06 0.22 -0.04 3.15 3.30 2j4wD1 PHE 422 HB3 0.03 -0.02 0.03 -0.04 3.06 3.06 2j4wD1 PHE 422 HD2 0.01 -0.00 -0.03 -0.04 7.28 7.22 2j4wD1 PHE 422 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 2j4wD1 PHE 422 HZ 0.01 -0.02 -0.00 -0.04 7.32 7.27 2j4wD1 ILE 423 H 0.23 0.05 0.18 -0.55 8.25 8.15 2j4wD1 ILE 423 HA 0.15 0.34 0.91 -0.75 4.18 4.82 2j4wD1 ILE 423 HB 0.14 -0.01 0.01 -0.04 1.89 1.99 2j4wD1 ILE 423 HG12 0.26 -0.12 0.13 -0.04 1.49 1.72 2j4wD1 ILE 423 HG13 0.17 0.15 0.01 -0.04 1.21 1.50 2j4wD1 ILE 423 HG23 0.14 -0.02 -0.06 -0.04 0.93 0.95 2j4wD1 ILE 423 HD13 0.12 -0.02 -0.05 -0.04 0.88 0.89 2j4wD1 SER 424 H 0.20 0.47 0.33 -0.55 8.46 8.92 2j4wD1 SER 424 HA 0.11 0.07 0.47 -0.75 4.49 4.39 2j4wD1 SER 424 HB2 0.08 0.24 -0.18 -0.04 3.95 4.05 2j4wD1 SER 424 HB3 0.10 0.06 -0.16 -0.04 3.93 3.89 2j4wD1 ASN 425 H 0.01 0.19 0.14 -0.55 8.53 8.33 2j4wD1 ASN 425 HA 0.04 0.19 1.00 -0.75 4.76 5.24 2j4wD1 ASN 425 HB2 -0.45 0.41 0.35 -0.04 2.88 3.15 2j4wD1 ASN 425 HB3 -0.60 -0.04 0.14 -0.04 2.79 2.25 2j4wD1 ASN 425 HD21 -0.14 -0.02 0.04 -0.04 7.03 6.87 2j4wD1 ASN 425 HD22 -0.31 0.06 0.11 -0.04 7.74 7.56 2j4wD1 ASP 426 H 0.05 0.11 -0.18 -0.55 8.40 7.82 2j4wD1 ASP 426 HA -0.04 0.16 0.76 -0.75 4.63 4.76 2j4wD1 ASP 426 HB2 -0.02 0.06 -0.00 -0.04 2.71 2.71 2j4wD1 ASP 426 HB3 -0.01 -0.00 0.14 -0.04 2.70 2.79 2j4wD1 LYS 427 H -0.40 0.23 -0.02 -0.55 8.42 7.68 2j4wD1 LYS 427 HA -0.58 0.09 0.22 -0.75 4.32 3.30 2j4wD1 LYS 427 HB2 -1.29 0.03 0.05 -0.04 1.87 0.62 2j4wD1 LYS 427 HB3 -0.39 -0.03 0.06 -0.04 1.79 1.39 2j4wD1 LYS 427 HG2 -0.27 0.04 -0.17 -0.04 1.46 1.02 2j4wD1 LYS 427 HG3 -0.59 0.02 -0.03 -0.04 1.46 0.82 2j4wD1 LYS 427 HD2 -0.31 0.00 -0.04 -0.04 1.69 1.30 2j4wD1 LYS 427 HD3 -0.22 -0.02 -0.03 -0.04 1.68 1.36 2j4wD1 LYS 427 HE2 -0.08 0.01 -0.05 -0.04 2.99 2.83 2j4wD1 LYS 427 HE3 -0.03 0.04 -0.02 -0.04 2.99 2.94 2j4wD1 GLU 428 H -0.14 0.06 -0.19 -0.55 8.60 7.78 2j4wD1 GLU 428 HA -0.08 0.14 0.46 -0.75 4.29 4.06 2j4wD1 GLU 428 HB2 -0.07 0.01 0.05 -0.04 2.09 2.03 2j4wD1 GLU 428 HB3 -0.06 -0.03 0.01 -0.04 1.99 1.86 2j4wD1 GLU 428 HG2 -0.03 0.03 -0.19 -0.04 2.34 2.11 2j4wD1 GLU 428 HG3 -0.04 0.03 0.07 -0.04 2.34 2.36 2j4wD1 SER 429 H -0.05 0.33 -0.32 -0.55 8.46 7.88 2j4wD1 SER 429 HA -0.01 0.06 0.27 -0.75 4.49 4.05 2j4wD1 SER 429 HB2 0.01 0.06 0.02 -0.04 3.95 4.00 2j4wD1 SER 429 HB3 0.01 0.03 0.05 -0.04 3.93 3.98 2j4wD1 ILE 430 H -0.01 0.17 -0.43 -0.55 8.25 7.43 2j4wD1 ILE 430 HA 0.03 0.19 0.34 -0.75 4.18 3.99 2j4wD1 ILE 430 HB 0.01 -0.08 -0.12 -0.04 1.89 1.66 2j4wD1 ILE 430 HG12 0.08 0.04 -0.26 -0.04 1.49 1.31 2j4wD1 ILE 430 HG13 0.03 -0.04 -0.12 -0.04 1.21 1.04 2j4wD1 ILE 430 HG23 0.03 0.02 -0.07 -0.04 0.93 0.87 2j4wD1 ILE 430 HD13 0.11 -0.04 -0.29 -0.04 0.88 0.63 2j4wD1 LYS 431 H -0.01 0.29 -0.29 -0.55 8.42 7.85 2j4wD1 LYS 431 HA -0.01 -0.00 0.26 -0.75 4.32 3.81 2j4wD1 LYS 431 HB2 -0.00 0.01 -0.10 -0.04 1.87 1.74 2j4wD1 LYS 431 HB3 -0.00 0.16 -0.01 -0.04 1.79 1.89 2j4wD1 LYS 431 HG2 -0.01 -0.01 0.08 -0.04 1.46 1.48 2j4wD1 LYS 431 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 2j4wD1 LYS 431 HD2 -0.00 -0.04 0.00 -0.04 1.69 1.61 2j4wD1 LYS 431 HD3 0.00 0.05 0.02 -0.04 1.68 1.71 2j4wD1 LYS 431 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 2j4wD1 LYS 431 HE3 -0.00 0.01 0.03 -0.04 2.99 2.98 2j4wD1 CYS 432 H -0.01 -0.01 -0.29 -0.55 8.50 7.64 2j4wD1 CYS 432 HA -0.01 0.19 0.68 -0.75 4.58 4.68 2j4wD1 CYS 432 HB2 0.00 -0.07 0.00 -0.04 2.97 2.87 2j4wD1 CYS 432 HB3 -0.00 0.17 0.04 -0.04 2.97 3.14 2j4wD1 PRO 433 HA -0.01 0.06 0.41 -0.51 4.44 4.40 2j4wD1 PRO 433 HB2 -0.01 -0.04 -0.08 -0.04 2.28 2.12 2j4wD1 PRO 433 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 2j4wD1 PRO 433 HG2 -0.01 0.05 -0.03 -0.04 2.03 2.00 2j4wD1 PRO 433 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 2j4wD1 PRO 433 HD2 -0.01 0.05 0.28 -0.04 3.68 3.95 2j4wD1 PRO 433 HD3 -0.01 0.30 0.38 -0.04 3.65 4.27 2j4wD1 CYS 434 H -0.00 0.08 -0.22 -0.55 8.50 7.81 2j4wD1 CYS 434 HA -0.00 0.19 0.80 -0.75 4.58 4.82 2j4wD1 CYS 434 HB2 0.00 -0.04 0.08 -0.04 2.97 2.97 2j4wD1 CYS 434 HB3 -0.00 -0.01 -0.10 -0.04 2.97 2.82 2j4wD1 GLU 435 H 0.01 0.07 0.07 -0.55 8.60 8.20 2j4wD1 GLU 435 HA 0.01 0.08 0.35 -0.75 4.29 3.98 2j4wD1 GLU 435 HB2 0.01 -0.03 0.13 -0.04 2.09 2.16 2j4wD1 GLU 435 HB3 0.02 -0.05 0.12 -0.04 1.99 2.04 2j4wD1 GLU 435 HG2 0.03 -0.06 -0.00 -0.04 2.34 2.27 2j4wD1 GLU 435 HG3 0.05 0.27 -0.12 -0.04 2.34 2.50 2j4wD1 PRO 436 HA 0.05 0.01 0.61 -0.51 4.44 4.60 2j4wD1 PRO 436 HB2 0.22 -0.06 -0.09 -0.04 2.28 2.31 2j4wD1 PRO 436 HB3 0.11 0.05 0.00 -0.04 2.02 2.14 2j4wD1 PRO 436 HG2 -0.04 -0.01 0.03 -0.04 2.03 1.97 2j4wD1 PRO 436 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 2j4wD1 PRO 436 HD2 0.03 0.00 0.15 -0.04 3.68 3.82 2j4wD1 PRO 436 HD3 0.00 0.17 0.18 -0.04 3.65 3.96 2j4wD1 GLU 437 H 0.07 0.51 0.37 -0.55 8.60 9.00 2j4wD1 GLU 437 HA 0.05 0.13 0.92 -0.75 4.29 4.64 2j4wD1 GLU 437 HB2 0.03 0.01 0.09 -0.04 2.09 2.17 2j4wD1 GLU 437 HB3 0.04 -0.02 0.12 -0.04 1.99 2.09 2j4wD1 GLU 437 HG2 0.01 0.02 -0.43 -0.04 2.34 1.90 2j4wD1 GLU 437 HG3 0.01 0.02 -0.00 -0.04 2.34 2.33 2j4wD1 ARG 438 H 0.02 0.18 0.15 -0.55 8.46 8.26 2j4wD1 ARG 438 HA -0.29 0.35 1.12 -0.75 4.34 4.77 2j4wD1 ARG 438 HB2 0.00 0.01 0.00 -0.04 1.90 1.88 2j4wD1 ARG 438 HB3 -0.05 -0.02 0.12 -0.04 1.80 1.80 2j4wD1 ARG 438 HG2 -0.48 0.09 -0.08 -0.04 1.67 1.16 2j4wD1 ARG 438 HG3 -0.74 -0.04 -0.07 -0.04 1.67 0.78 2j4wD1 ARG 438 HD2 -0.08 -0.01 -0.19 -0.04 3.22 2.90 2j4wD1 ARG 438 HD3 -0.13 -0.05 -0.18 -0.04 3.22 2.82 2j4wD1 ILE 439 H -0.11 0.65 0.28 -0.55 8.25 8.52 2j4wD1 ILE 439 HA -0.03 0.15 0.87 -0.75 4.18 4.41 2j4wD1 ILE 439 HB -0.00 -0.04 0.10 -0.04 1.89 1.90 2j4wD1 ILE 439 HG12 -0.02 0.05 -0.16 -0.04 1.49 1.31 2j4wD1 ILE 439 HG13 -0.01 -0.02 -0.31 -0.04 1.21 0.83 2j4wD1 ILE 439 HG23 -0.05 -0.00 -0.12 -0.04 0.93 0.71 2j4wD1 ILE 439 HD13 -0.02 -0.00 -0.11 -0.04 0.88 0.71 2j4wD1 SER 440 H -0.01 0.27 0.08 -0.55 8.46 8.25 2j4wD1 SER 440 HA 0.09 0.26 0.88 -0.75 4.49 4.97 2j4wD1 SER 440 HB2 0.01 -0.04 -0.36 -0.04 3.95 3.52 2j4wD1 SER 440 HB3 -0.03 -0.04 -0.33 -0.04 3.93 3.49 2j4wD1 GLU 441 H 0.09 0.21 0.13 -0.55 8.60 8.49 2j4wD1 GLU 441 HA 0.01 0.22 0.46 -0.75 4.29 4.23 2j4wD1 GLU 441 HB2 0.06 0.02 0.13 -0.04 2.09 2.26 2j4wD1 GLU 441 HB3 0.03 -0.01 0.02 -0.04 1.99 1.98 2j4wD1 GLU 441 HG2 -0.03 0.00 -0.04 -0.04 2.34 2.23 2j4wD1 GLU 441 HG3 -0.01 0.05 -0.03 -0.04 2.34 2.30 2j4wD1 SER 442 H 0.05 -0.00 0.17 -0.55 8.46 8.14 2j4wD1 SER 442 HA 0.02 0.23 0.81 -0.75 4.49 4.78 2j4wD1 SER 442 HB2 0.03 -0.20 0.20 -0.04 3.95 3.94 2j4wD1 SER 442 HB3 0.02 0.08 0.07 -0.04 3.93 4.06 2j4wD1 THR 443 H 0.03 -0.07 0.19 -0.55 8.28 7.88 2j4wD1 THR 443 HA 0.01 0.17 0.30 -0.75 4.39 4.11 2j4wD1 THR 443 HB 0.01 -0.04 -0.01 -0.04 4.32 4.24 2j4wD1 THR 443 HG23 0.01 0.00 0.12 -0.04 1.22 1.31 2j4wD1 CYS 444 H 0.04 -0.11 0.18 -0.55 8.50 8.06 2j4wD1 CYS 444 HA -0.02 0.24 1.02 -0.75 4.58 5.07 2j4wD1 CYS 444 HB2 -0.07 0.12 0.08 -0.04 2.97 3.05 2j4wD1 CYS 444 HB3 -0.00 0.01 -0.02 -0.04 2.97 2.92 2j4wD1 ASN 445 H -0.10 0.16 0.21 -0.55 8.53 8.25 2j4wD1 ASN 445 HA -0.02 0.19 0.51 -0.75 4.76 4.68 2j4wD1 ASN 445 HB2 -0.08 0.01 0.06 -0.04 2.88 2.82 2j4wD1 ASN 445 HB3 -0.44 0.06 -0.02 -0.04 2.79 2.35 2j4wD1 ASN 445 HD21 0.02 0.02 -0.06 -0.04 7.03 6.96 2j4wD1 ASN 445 HD22 0.07 -0.00 -0.05 -0.04 7.74 7.72 2j4wD1 PHE 446 H -0.02 0.60 0.40 -0.55 8.34 8.77 2j4wD1 PHE 446 HA -0.01 0.11 0.72 -0.75 4.62 4.68 2j4wD1 PHE 446 HB2 -0.07 0.01 0.12 -0.04 3.15 3.17 2j4wD1 PHE 446 HB3 -0.01 -0.01 0.08 -0.04 3.06 3.08 2j4wD1 PHE 446 HD2 -0.02 0.03 -0.13 -0.04 7.28 7.12 2j4wD1 PHE 446 HE2 -0.00 -0.05 -0.07 -0.04 7.38 7.22 2j4wD1 PHE 446 HZ 0.00 -0.03 -0.04 -0.04 7.32 7.21 2j4wD1 TYR 447 H 0.27 0.74 0.38 -0.55 8.29 9.14 2j4wD1 TYR 447 HA 0.07 0.42 1.26 -0.75 4.56 5.56 2j4wD1 TYR 447 HB2 0.03 -0.05 -0.10 -0.04 3.06 2.91 2j4wD1 TYR 447 HB3 0.03 0.07 -0.03 -0.04 2.98 3.00 2j4wD1 TYR 447 HD2 0.01 0.04 -0.36 -0.04 7.15 6.79 2j4wD1 TYR 447 HE2 -0.01 0.07 -0.15 -0.04 6.85 6.72 2j4wD1 VAL 448 H 0.13 0.64 0.37 -0.55 8.24 8.83 2j4wD1 VAL 448 HA 0.10 0.28 0.85 -0.75 4.13 4.60 2j4wD1 VAL 448 HB 0.06 -0.07 -0.08 -0.04 2.12 2.00 2j4wD1 VAL 448 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.75 2j4wD1 VAL 448 HG23 0.07 0.02 0.07 -0.04 0.95 1.08 2j4wD1 CYS 449 H 0.01 0.39 0.22 -0.55 8.50 8.57 2j4wD1 CYS 449 HA 0.02 0.07 0.90 -0.75 4.58 4.82 2j4wD1 CYS 449 HB2 0.01 0.04 -0.00 -0.04 2.97 2.98 2j4wD1 CYS 449 HB3 -0.03 0.11 0.18 -0.04 2.97 3.18 2j4wD1 ASN 450 H 0.00 0.20 0.12 -0.55 8.53 8.30 2j4wD1 ASN 450 HA -0.03 0.22 0.84 -0.75 4.76 5.04 2j4wD1 ASN 450 HB2 -0.00 0.03 0.07 -0.04 2.88 2.93 2j4wD1 ASN 450 HB3 -0.01 0.01 0.18 -0.04 2.79 2.92 2j4wD1 ASN 450 HD21 0.01 -0.01 -0.08 -0.04 7.03 6.92 2j4wD1 ASN 450 HD22 0.01 0.04 -0.01 -0.04 7.74 7.74 2j4wD1 CYS 451 H -0.02 0.14 -0.31 -0.55 8.50 7.77 2j4wD1 CYS 451 HA -0.02 0.17 0.89 -0.75 4.58 4.88 2j4wD1 CYS 451 HB2 -0.01 -0.07 0.13 -0.04 2.97 2.98 2j4wD1 CYS 451 HB3 -0.01 0.06 0.00 -0.04 2.97 2.98 2j4wD1 VAL 452 H -0.03 0.15 0.01 -0.55 8.24 7.82 2j4wD1 VAL 452 HA -0.04 0.14 0.32 -0.75 4.13 3.79 2j4wD1 VAL 452 HB -0.03 -0.04 0.07 -0.04 2.12 2.08 2j4wD1 VAL 452 HG13 -0.04 -0.01 -0.21 -0.04 0.97 0.67 2j4wD1 VAL 452 HG23 -0.07 0.02 -0.08 -0.04 0.95 0.77 2j4wD1 GLU 453 H -0.03 0.24 0.14 -0.55 8.60 8.41 2j4wD1 GLU 453 HA -0.01 0.09 0.86 -0.75 4.29 4.48 2j4wD1 GLU 453 HB2 -0.01 0.05 0.11 -0.04 2.09 2.20 2j4wD1 GLU 453 HB3 -0.01 0.04 0.25 -0.04 1.99 2.23 2j4wD1 GLU 453 HG2 -0.01 0.07 -0.07 -0.04 2.34 2.30 2j4wD1 GLU 453 HG3 -0.01 -0.05 0.03 -0.04 2.34 2.27 2j4wD1 LYS 454 H -0.01 0.18 -0.04 -0.55 8.42 8.00 2j4wD1 LYS 454 HA -0.01 0.17 0.46 -0.75 4.32 4.20 2j4wD1 LYS 454 HB2 -0.01 0.01 -0.01 -0.04 1.87 1.82 2j4wD1 LYS 454 HB3 -0.01 0.01 0.06 -0.04 1.79 1.82 2j4wD1 LYS 454 HG2 -0.00 0.03 0.02 -0.04 1.46 1.47 2j4wD1 LYS 454 HG3 -0.00 -0.01 0.00 -0.04 1.46 1.41 2j4wD1 LYS 454 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 2j4wD1 LYS 454 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 2j4wD1 LYS 454 HE2 0.00 0.01 0.01 -0.04 2.99 2.98 2j4wD1 LYS 454 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95