============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 5 0.840 8.071 9.067 20.902 -99.200 -91.000 HIS 10 0.900 3.965 3.607 33.073 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8kC1 LYS 501 HA -0.03 0.05 0.33 -0.75 4.32 3.91 1i8kC1 LYS 501 HB2 0.04 -0.03 0.06 -0.04 1.87 1.90 1i8kC1 LYS 501 HB3 0.00 -0.03 0.05 -0.04 1.79 1.77 1i8kC1 LYS 501 HG2 -0.00 -0.03 -0.08 -0.04 1.46 1.31 1i8kC1 LYS 501 HG3 -0.03 0.00 -0.22 -0.04 1.46 1.16 1i8kC1 LYS 501 HD2 -0.02 0.22 -0.12 -0.04 1.69 1.72 1i8kC1 LYS 501 HD3 0.02 -0.06 -0.14 -0.04 1.68 1.47 1i8kC1 LYS 501 HE2 0.01 -0.05 -0.29 -0.04 2.99 2.61 1i8kC1 LYS 501 HE3 -0.01 -0.02 -0.15 -0.04 2.99 2.77 1i8kC1 LYS 502 H -0.19 0.55 0.20 -0.55 8.42 8.43 1i8kC1 LYS 502 HA -0.10 0.04 0.43 -0.75 4.32 3.93 1i8kC1 LYS 502 HB2 -0.09 0.08 0.17 -0.04 1.87 1.99 1i8kC1 LYS 502 HB3 -0.16 -0.01 -0.18 -0.04 1.79 1.40 1i8kC1 LYS 502 HG2 -0.14 -0.06 -0.09 -0.04 1.46 1.13 1i8kC1 LYS 502 HG3 -0.09 0.00 -0.02 -0.04 1.46 1.31 1i8kC1 LYS 502 HD2 -0.48 0.01 -0.16 -0.04 1.69 1.02 1i8kC1 LYS 502 HD3 -0.30 -0.07 -0.21 -0.04 1.68 1.06 1i8kC1 LYS 502 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.89 1i8kC1 LYS 502 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.86 1i8kC1 GLY 503 H -0.11 0.14 0.14 -0.55 8.43 8.05 1i8kC1 GLY 503 HA2 -0.08 0.05 0.35 -0.51 4.01 3.81 1i8kC1 GLY 503 HA3 -0.19 0.01 0.41 -0.51 4.01 3.73 1i8kC1 ASN 504 H -0.05 0.12 0.19 -0.55 8.53 8.24 1i8kC1 ASN 504 HA -0.00 0.27 0.98 -0.75 4.76 5.25 1i8kC1 ASN 504 HB2 0.04 0.02 0.17 -0.04 2.88 3.07 1i8kC1 ASN 504 HB3 0.03 -0.02 -0.06 -0.04 2.79 2.69 1i8kC1 ASN 504 HD21 0.07 -0.00 0.01 -0.04 7.03 7.07 1i8kC1 ASN 504 HD22 0.05 0.01 0.03 -0.04 7.74 7.79 1i8kC1 TYR 505 H -0.23 0.50 -0.01 -0.55 8.29 8.00 1i8kC1 TYR 505 HA 0.00 0.14 0.75 -0.75 4.56 4.70 1i8kC1 TYR 505 HB2 0.00 0.06 0.05 -0.04 3.06 3.13 1i8kC1 TYR 505 HB3 0.00 0.04 -0.24 -0.04 2.98 2.75 1i8kC1 TYR 505 HD2 0.00 -0.02 -0.33 -0.04 7.15 6.76 1i8kC1 TYR 505 HE2 0.00 -0.02 -0.08 -0.04 6.85 6.71 1i8kC1 VAL 506 H 0.16 0.19 0.14 -0.55 8.24 8.18 1i8kC1 VAL 506 HA 0.08 0.21 1.02 -0.75 4.13 4.69 1i8kC1 VAL 506 HB 0.05 0.09 0.04 -0.04 2.12 2.27 1i8kC1 VAL 506 HG13 0.05 -0.00 -0.07 -0.04 0.97 0.91 1i8kC1 VAL 506 HG23 0.03 -0.01 -0.33 -0.04 0.95 0.60 1i8kC1 VAL 507 H 0.10 0.15 0.13 -0.55 8.24 8.06 1i8kC1 VAL 507 HA 0.06 0.24 0.87 -0.75 4.13 4.56 1i8kC1 VAL 507 HB 0.07 0.00 0.09 -0.04 2.12 2.23 1i8kC1 VAL 507 HG13 0.26 0.02 -0.12 -0.04 0.97 1.09 1i8kC1 VAL 507 HG23 0.04 -0.01 -0.11 -0.04 0.95 0.83 1i8kC1 THR 508 H 0.03 0.13 0.13 -0.55 8.28 8.01 1i8kC1 THR 508 HA -0.06 0.14 0.93 -0.75 4.39 4.64 1i8kC1 THR 508 HB 0.01 0.02 0.15 -0.04 4.32 4.46 1i8kC1 THR 508 HG23 -0.13 0.04 -0.05 -0.04 1.22 1.03 1i8kC1 ASP 509 H -0.14 0.14 0.12 -0.55 8.40 7.98 1i8kC1 ASP 509 HA -0.17 0.10 0.55 -0.75 4.63 4.36 1i8kC1 ASP 509 HB2 -0.10 -0.03 0.07 -0.04 2.71 2.62 1i8kC1 ASP 509 HB3 -0.08 0.05 0.05 -0.04 2.70 2.68 1i8kC1 HIS 510 H -0.07 0.30 0.06 -0.55 8.41 8.16 1i8kC1 HIS 510 HA 0.00 0.19 0.33 -0.75 4.63 4.40 1i8kC1 HIS 510 HB2 0.00 -0.00 0.06 -0.04 3.26 3.28 1i8kC1 HIS 510 HB3 0.00 0.01 0.07 -0.04 3.20 3.23 1i8kC1 HIS 510 HD2 0.00 -0.04 -0.08 -0.04 6.97 6.82 1i8kC1 HIS 510 HE1 0.00 -0.05 -0.07 -0.04 7.75 7.59