============================================================================= 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. TYR 7 0.840 -37.997 -40.196 -17.850 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zckS1 LYS 498 HA 0.00 -0.04 0.20 -0.75 4.32 3.73 2zckS1 LYS 498 HB2 0.00 -0.02 0.06 -0.04 1.87 1.87 2zckS1 LYS 498 HB3 0.00 -0.01 0.04 -0.04 1.79 1.78 2zckS1 LYS 498 HG2 0.00 0.01 -0.14 -0.04 1.46 1.29 2zckS1 LYS 498 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 2zckS1 LYS 498 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 2zckS1 LYS 498 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 2zckS1 LYS 498 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.96 2zckS1 LYS 498 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.94 2zckS1 GLY 499 H 0.00 0.18 0.10 -0.55 8.43 8.17 2zckS1 GLY 499 HA2 0.01 -0.02 0.28 -0.51 4.01 3.77 2zckS1 GLY 499 HA3 0.01 0.13 0.61 -0.51 4.01 4.25 2zckS1 ILE 500 H 0.01 0.17 0.13 -0.55 8.25 8.01 2zckS1 ILE 500 HA 0.01 0.12 0.78 -0.75 4.18 4.33 2zckS1 ILE 500 HB 0.01 0.01 0.05 -0.04 1.89 1.92 2zckS1 ILE 500 HG12 0.02 -0.03 -0.02 -0.04 1.49 1.41 2zckS1 ILE 500 HG13 0.02 -0.01 -0.24 -0.04 1.21 0.95 2zckS1 ILE 500 HG23 0.01 -0.00 0.10 -0.04 0.93 0.99 2zckS1 ILE 500 HD13 0.01 0.00 0.01 -0.04 0.88 0.87 2zckS1 SER 501 H 0.01 0.15 0.19 -0.55 8.46 8.27 2zckS1 SER 501 HA 0.02 0.23 0.93 -0.75 4.49 4.92 2zckS1 SER 501 HB2 -0.01 -0.01 0.00 -0.04 3.95 3.89 2zckS1 SER 501 HB3 -0.03 -0.05 0.08 -0.04 3.93 3.90 2zckS1 SER 502 H -0.02 0.26 0.15 -0.55 8.46 8.31 2zckS1 SER 502 HA 0.00 0.04 0.56 -0.75 4.49 4.34 2zckS1 SER 502 HB2 0.06 0.01 0.05 -0.04 3.95 4.03 2zckS1 SER 502 HB3 0.05 0.09 -0.33 -0.04 3.93 3.70 2zckS1 GLN 503 H -0.00 0.12 0.14 -0.55 8.47 8.18 2zckS1 GLN 503 HA -0.13 0.07 0.55 -0.75 4.36 4.10 2zckS1 GLN 503 HB2 0.01 0.02 0.12 -0.04 2.15 2.25 2zckS1 GLN 503 HB3 -0.01 -0.00 0.05 -0.04 2.02 2.02 2zckS1 GLN 503 HG2 -0.05 0.03 0.03 -0.04 2.40 2.36 2zckS1 GLN 503 HG3 -0.03 -0.03 0.05 -0.04 2.39 2.34 2zckS1 GLN 503 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 2zckS1 GLN 503 HE22 -0.03 0.00 0.00 -0.04 7.69 7.63 2zckS1 TYR 504 H -0.04 0.14 0.09 -0.55 8.29 7.94 2zckS1 TYR 504 HA 0.00 0.21 0.47 -0.75 4.56 4.49 2zckS1 TYR 504 HB2 0.00 -0.01 0.11 -0.04 3.06 3.11 2zckS1 TYR 504 HB3 0.00 0.02 0.07 -0.04 2.98 3.03 2zckS1 TYR 504 HD2 0.00 0.02 -0.18 -0.04 7.15 6.95 2zckS1 TYR 504 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79