============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 5 1.000 37.363 37.327 65.779 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1niwH1 ARG 492 HA 0.01 -0.03 0.12 -0.75 4.34 3.68 1niwH1 ARG 492 HB2 0.01 0.06 -0.02 -0.04 1.90 1.90 1niwH1 ARG 492 HB3 0.01 -0.09 0.14 -0.04 1.80 1.81 1niwH1 ARG 492 HG2 0.01 -0.00 0.01 -0.04 1.67 1.64 1niwH1 ARG 492 HG3 0.01 -0.01 0.02 -0.04 1.67 1.65 1niwH1 ARG 492 HD2 0.00 -0.00 0.03 -0.04 3.22 3.21 1niwH1 ARG 492 HD3 0.00 0.01 0.04 -0.04 3.22 3.23 1niwH1 LYS 493 H 0.01 0.12 0.11 -0.55 8.42 8.10 1niwH1 LYS 493 HA 0.01 0.14 0.80 -0.75 4.32 4.51 1niwH1 LYS 493 HB2 0.01 -0.03 0.05 -0.04 1.87 1.86 1niwH1 LYS 493 HB3 0.01 -0.00 -0.02 -0.04 1.79 1.74 1niwH1 LYS 493 HG2 0.01 0.03 0.04 -0.04 1.46 1.49 1niwH1 LYS 493 HG3 0.00 0.03 0.07 -0.04 1.46 1.52 1niwH1 LYS 493 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1niwH1 LYS 493 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 1niwH1 LYS 493 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 1niwH1 LYS 493 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 1niwH1 LYS 494 H 0.01 0.13 0.11 -0.55 8.42 8.13 1niwH1 LYS 494 HA 0.02 0.05 0.46 -0.75 4.32 4.09 1niwH1 LYS 494 HB2 0.02 -0.01 0.08 -0.04 1.87 1.92 1niwH1 LYS 494 HB3 0.03 -0.00 0.01 -0.04 1.79 1.79 1niwH1 LYS 494 HG2 0.01 0.03 0.06 -0.04 1.46 1.53 1niwH1 LYS 494 HG3 0.02 0.02 0.02 -0.04 1.46 1.47 1niwH1 LYS 494 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.62 1niwH1 LYS 494 HD3 0.02 0.01 -0.08 -0.04 1.68 1.59 1niwH1 LYS 494 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1niwH1 LYS 494 HE3 0.01 0.07 -0.04 -0.04 2.99 2.99 1niwH1 THR 495 H 0.04 0.10 0.23 -0.55 8.28 8.10 1niwH1 THR 495 HA 0.06 0.26 0.81 -0.75 4.39 4.77 1niwH1 THR 495 HB 0.06 -0.06 0.15 -0.04 4.32 4.42 1niwH1 THR 495 HG23 0.03 0.08 0.03 -0.04 1.22 1.32 1niwH1 PHE 496 H 0.20 0.24 0.17 -0.55 8.34 8.40 1niwH1 PHE 496 HA 0.00 0.12 0.39 -0.75 4.62 4.38 1niwH1 PHE 496 HB2 0.00 0.07 0.15 -0.04 3.15 3.33 1niwH1 PHE 496 HB3 0.00 -0.02 0.12 -0.04 3.06 3.12 1niwH1 PHE 496 HD2 0.00 -0.04 0.08 -0.04 7.28 7.28 1niwH1 PHE 496 HE2 0.00 0.03 -0.01 -0.04 7.38 7.36 1niwH1 PHE 496 HZ 0.00 0.04 -0.01 -0.04 7.32 7.31 1niwH1 LYS 497 H 0.07 0.09 -0.12 -0.55 8.42 7.91 1niwH1 LYS 497 HA -0.17 0.10 0.36 -0.75 4.32 3.85 1niwH1 LYS 497 HB2 -0.04 0.03 0.10 -0.04 1.87 1.92 1niwH1 LYS 497 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.77 1niwH1 LYS 497 HG2 -0.03 0.03 -0.15 -0.04 1.46 1.26 1niwH1 LYS 497 HG3 -0.07 0.01 0.04 -0.04 1.46 1.40 1niwH1 LYS 497 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 1niwH1 LYS 497 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.62 1niwH1 LYS 497 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 1niwH1 LYS 497 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 1niwH1 GLU 498 H 0.04 0.02 -0.34 -0.55 8.60 7.76 1niwH1 GLU 498 HA 0.01 0.08 0.38 -0.75 4.29 4.00 1niwH1 GLU 498 HB2 0.02 -0.06 0.16 -0.04 2.09 2.17 1niwH1 GLU 498 HB3 0.04 0.09 0.19 -0.04 1.99 2.28 1niwH1 GLU 498 HG2 0.02 0.02 -0.13 -0.04 2.34 2.21 1niwH1 GLU 498 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 1niwH1 VAL 499 H 0.09 0.46 -0.04 -0.55 8.24 8.20 1niwH1 VAL 499 HA 0.04 0.07 0.48 -0.75 4.13 3.97 1niwH1 VAL 499 HB 0.09 0.00 0.02 -0.04 2.12 2.19 1niwH1 VAL 499 HG13 0.05 0.01 -0.00 -0.04 0.97 0.99 1niwH1 VAL 499 HG23 0.24 0.04 0.07 -0.04 0.95 1.26 1niwH1 ALA 500 H 0.04 0.71 -0.07 -0.55 8.40 8.53 1niwH1 ALA 500 HA 0.03 0.03 0.43 -0.75 4.34 4.08 1niwH1 ALA 500 HB3 -0.28 0.01 0.08 -0.04 1.41 1.18 1niwH1 ASN 501 H -0.04 0.61 -0.09 -0.55 8.53 8.47 1niwH1 ASN 501 HA -0.03 0.02 0.49 -0.75 4.76 4.48 1niwH1 ASN 501 HB2 -0.02 0.18 0.18 -0.04 2.88 3.18 1niwH1 ASN 501 HB3 -0.02 -0.02 0.00 -0.04 2.79 2.72 1niwH1 ASN 501 HD21 -0.05 -0.06 0.01 -0.04 7.03 6.89 1niwH1 ASN 501 HD22 -0.04 0.20 0.03 -0.04 7.74 7.89 1niwH1 ALA 502 H 0.01 0.38 -0.28 -0.55 8.40 7.96 1niwH1 ALA 502 HA 0.00 0.01 0.45 -0.75 4.34 4.05 1niwH1 ALA 502 HB3 0.02 0.05 0.14 -0.04 1.41 1.57 1niwH1 VAL 503 H 0.02 0.54 -0.16 -0.55 8.24 8.09 1niwH1 VAL 503 HA 0.01 0.01 0.45 -0.75 4.13 3.85 1niwH1 VAL 503 HB 0.02 0.15 0.20 -0.04 2.12 2.45 1niwH1 VAL 503 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.81 1niwH1 VAL 503 HG23 0.04 0.03 0.04 -0.04 0.95 1.02 1niwH1 LYS 504 H -0.01 0.51 -0.11 -0.55 8.42 8.26 1niwH1 LYS 504 HA -0.01 0.00 0.37 -0.75 4.32 3.94 1niwH1 LYS 504 HB2 -0.02 -0.00 0.12 -0.04 1.87 1.92 1niwH1 LYS 504 HB3 -0.02 0.13 0.22 -0.04 1.79 2.08 1niwH1 LYS 504 HG2 -0.01 0.02 -0.26 -0.04 1.46 1.17 1niwH1 LYS 504 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.39 1niwH1 LYS 504 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.58 1niwH1 LYS 504 HD3 -0.02 0.00 0.01 -0.04 1.68 1.63 1niwH1 LYS 504 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 1niwH1 LYS 504 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1niwH1 ILE 505 H -0.00 0.61 -0.16 -0.55 8.25 8.14 1niwH1 ILE 505 HA -0.00 0.00 0.43 -0.75 4.18 3.85 1niwH1 ILE 505 HB 0.00 0.13 0.23 -0.04 1.89 2.21 1niwH1 ILE 505 HG12 -0.00 -0.06 0.04 -0.04 1.49 1.43 1niwH1 ILE 505 HG13 -0.01 0.21 0.12 -0.04 1.21 1.49 1niwH1 ILE 505 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.77 1niwH1 ILE 505 HD13 -0.00 -0.03 -0.03 -0.04 0.88 0.78 1niwH1 SER 506 H 0.00 0.64 0.01 -0.55 8.46 8.57 1niwH1 SER 506 HA 0.00 -0.02 0.35 -0.75 4.49 4.07 1niwH1 SER 506 HB2 0.01 0.07 0.14 -0.04 3.95 4.13 1niwH1 SER 506 HB3 0.01 -0.06 0.06 -0.04 3.93 3.89 1niwH1 ALA 507 H 0.00 0.54 -0.42 -0.55 8.40 7.97 1niwH1 ALA 507 HA 0.00 0.03 0.49 -0.75 4.34 4.11 1niwH1 ALA 507 HB3 0.00 -0.01 0.08 -0.04 1.41 1.45 1niwH1 SER 508 H -0.00 0.58 -0.26 -0.55 8.46 8.23 1niwH1 SER 508 HA -0.00 -0.01 0.46 -0.75 4.49 4.19 1niwH1 SER 508 HB2 -0.00 0.20 0.18 -0.04 3.95 4.28 1niwH1 SER 508 HB3 -0.00 -0.10 0.12 -0.04 3.93 3.90 1niwH1 LEU 509 H 0.00 0.33 -0.47 -0.55 8.37 7.68 1niwH1 LEU 509 HA 0.00 0.07 0.50 -0.75 4.35 4.16 1niwH1 LEU 509 HB2 0.00 0.08 0.09 -0.04 1.64 1.76 1niwH1 LEU 509 HB3 0.00 -0.05 0.19 -0.04 1.64 1.74 1niwH1 LEU 509 HG 0.00 -0.04 -0.02 -0.04 1.64 1.54 1niwH1 LEU 509 HD13 0.00 0.01 0.04 -0.04 0.93 0.95 1niwH1 LEU 509 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 1niwH1 MET 510 H 0.00 0.20 -1.04 -0.55 8.47 7.08 1niwH1 MET 510 HA 0.00 0.17 0.68 -0.75 4.52 4.62 1niwH1 MET 510 HB2 0.00 0.09 0.08 -0.04 2.15 2.28 1niwH1 MET 510 HB3 0.00 -0.08 0.06 -0.04 2.03 1.97 1niwH1 MET 510 HG2 0.00 -0.05 -0.08 -0.04 2.63 2.46 1niwH1 MET 510 HG3 0.00 -0.01 -0.28 -0.04 2.56 2.23 1niwH1 MET 510 HE3 0.00 -0.03 -0.00 -0.04 2.10 2.04