============================================================================= 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 4 0.840 7.866 9.511 21.247 -99.200 -91.000 HIS 9 0.900 7.065 1.309 35.129 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8iC1 LYS 502 HA -0.24 -0.02 0.13 -0.75 4.32 3.43 1i8iC1 LYS 502 HB2 -1.16 0.02 -0.01 -0.04 1.87 0.68 1i8iC1 LYS 502 HB3 -0.36 -0.20 0.11 -0.04 1.79 1.30 1i8iC1 LYS 502 HG2 -0.02 0.02 0.02 -0.04 1.46 1.43 1i8iC1 LYS 502 HG3 -0.10 -0.00 0.04 -0.04 1.46 1.35 1i8iC1 LYS 502 HD2 -0.15 -0.01 0.03 -0.04 1.69 1.53 1i8iC1 LYS 502 HD3 -0.02 0.00 0.00 -0.04 1.68 1.63 1i8iC1 LYS 502 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1i8iC1 LYS 502 HE3 -0.03 -0.00 0.01 -0.04 2.99 2.92 1i8iC1 GLY 503 H -0.17 0.11 0.01 -0.55 8.43 7.83 1i8iC1 GLY 503 HA2 -0.08 -0.01 0.40 -0.51 4.01 3.81 1i8iC1 GLY 503 HA3 -0.05 -0.00 0.33 -0.51 4.01 3.78 1i8iC1 ASN 504 H -0.09 0.23 0.40 -0.55 8.53 8.52 1i8iC1 ASN 504 HA -0.07 0.13 0.36 -0.75 4.76 4.42 1i8iC1 ASN 504 HB2 -0.02 -0.04 0.10 -0.04 2.88 2.88 1i8iC1 ASN 504 HB3 0.01 0.02 0.16 -0.04 2.79 2.94 1i8iC1 ASN 504 HD21 0.00 -0.06 -0.10 -0.04 7.03 6.84 1i8iC1 ASN 504 HD22 -0.02 0.03 -0.01 -0.04 7.74 7.70 1i8iC1 TYR 505 H -0.20 0.49 -0.16 -0.55 8.29 7.87 1i8iC1 TYR 505 HA -0.01 0.08 0.07 -0.75 4.56 3.95 1i8iC1 TYR 505 HB2 -0.01 0.01 0.04 -0.04 3.06 3.06 1i8iC1 TYR 505 HB3 -0.01 0.10 0.12 -0.04 2.98 3.15 1i8iC1 TYR 505 HD2 -0.01 0.04 -0.39 -0.04 7.15 6.75 1i8iC1 TYR 505 HE2 -0.01 -0.05 -0.09 -0.04 6.85 6.67 1i8iC1 VAL 506 H 0.11 0.16 0.06 -0.55 8.24 8.01 1i8iC1 VAL 506 HA 0.05 0.22 0.97 -0.75 4.13 4.61 1i8iC1 VAL 506 HB -0.01 0.03 0.09 -0.04 2.12 2.19 1i8iC1 VAL 506 HG13 0.01 0.00 -0.10 -0.04 0.97 0.85 1i8iC1 VAL 506 HG23 -0.02 -0.01 -0.26 -0.04 0.95 0.62 1i8iC1 VAL 507 H 0.07 0.08 0.12 -0.55 8.24 7.96 1i8iC1 VAL 507 HA 0.05 0.28 0.86 -0.75 4.13 4.56 1i8iC1 VAL 507 HB 0.06 0.02 0.08 -0.04 2.12 2.24 1i8iC1 VAL 507 HG13 0.21 0.01 -0.09 -0.04 0.97 1.06 1i8iC1 VAL 507 HG23 0.04 -0.01 -0.12 -0.04 0.95 0.81 1i8iC1 THR 508 H 0.01 0.05 0.14 -0.55 8.28 7.93 1i8iC1 THR 508 HA -0.00 0.21 0.91 -0.75 4.39 4.75 1i8iC1 THR 508 HB 0.00 -0.06 0.12 -0.04 4.32 4.35 1i8iC1 THR 508 HG23 0.01 0.04 -0.10 -0.04 1.22 1.12 1i8iC1 ASP 509 H -0.04 0.24 0.06 -0.55 8.40 8.11 1i8iC1 ASP 509 HA -0.24 0.05 0.73 -0.75 4.63 4.41 1i8iC1 ASP 509 HB2 -0.05 0.02 0.19 -0.04 2.71 2.82 1i8iC1 ASP 509 HB3 -0.20 0.01 0.03 -0.04 2.70 2.50 1i8iC1 HIS 510 H -0.27 0.25 -0.01 -0.55 8.41 7.84 1i8iC1 HIS 510 HA 0.00 0.06 0.13 -0.75 4.63 4.07 1i8iC1 HIS 510 HB2 0.00 0.12 0.27 -0.04 3.26 3.62 1i8iC1 HIS 510 HB3 0.00 -0.01 0.08 -0.04 3.20 3.23 1i8iC1 HIS 510 HD2 0.00 0.00 -0.02 -0.04 6.97 6.92 1i8iC1 HIS 510 HE1 0.00 -0.01 -0.08 -0.04 7.75 7.63