============================================================================= 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 -12.485 -0.443 -20.574 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rllA1 SER 7 HA -0.00 -0.05 0.17 -0.75 4.49 3.86 2rllA1 SER 7 HB2 -0.00 -0.03 -0.10 -0.04 3.95 3.78 2rllA1 SER 7 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.90 2rllA1 PRO 8 HA 0.00 0.08 0.61 -0.51 4.44 4.63 2rllA1 PRO 8 HB2 0.01 -0.11 0.19 -0.04 2.28 2.33 2rllA1 PRO 8 HB3 0.00 0.04 0.10 -0.04 2.02 2.13 2rllA1 PRO 8 HG2 0.01 -0.01 0.14 -0.04 2.03 2.12 2rllA1 PRO 8 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 2rllA1 PRO 8 HD2 -0.00 0.15 0.07 -0.04 3.68 3.86 2rllA1 PRO 8 HD3 0.00 0.09 0.15 -0.04 3.65 3.84 2rllA1 ILE 9 H 0.00 0.32 0.12 -0.55 8.25 8.14 2rllA1 ILE 9 HA -0.00 0.12 0.21 -0.75 4.18 3.75 2rllA1 ILE 9 HB 0.00 0.01 0.14 -0.04 1.89 2.00 2rllA1 ILE 9 HG12 -0.01 0.01 -0.02 -0.04 1.49 1.44 2rllA1 ILE 9 HG13 -0.00 0.12 0.03 -0.04 1.21 1.32 2rllA1 ILE 9 HG23 -0.00 0.00 0.08 -0.04 0.93 0.97 2rllA1 ILE 9 HD13 -0.00 -0.00 0.04 -0.04 0.88 0.87 2rllA1 ASP 11 H 0.01 0.35 -0.09 -0.55 8.40 8.12 2rllA1 ASP 11 HA 0.03 -0.07 0.29 -0.75 4.63 4.13 2rllA1 ASP 11 HB2 0.02 -0.05 0.13 -0.04 2.71 2.76 2rllA1 ASP 11 HB3 0.02 0.11 -0.04 -0.04 2.70 2.74 2rllA1 ILE 12 H 0.02 0.36 -0.55 -0.55 8.25 7.53 2rllA1 ILE 12 HA 0.04 0.00 0.39 -0.75 4.18 3.86 2rllA1 ILE 12 HB 0.01 0.09 0.21 -0.04 1.89 2.16 2rllA1 ILE 12 HG12 -0.04 -0.03 0.02 -0.04 1.49 1.40 2rllA1 ILE 12 HG13 -0.01 0.03 0.02 -0.04 1.21 1.22 2rllA1 ILE 12 HG23 -0.00 -0.01 -0.06 -0.04 0.93 0.81 2rllA1 ILE 12 HD13 -0.02 -0.01 0.03 -0.04 0.88 0.83 2rllA1 ASN 13 H 0.03 0.13 -0.17 -0.55 8.53 7.97 2rllA1 ASN 13 HA 0.04 0.07 0.19 -0.75 4.76 4.31 2rllA1 ASN 13 HB2 0.02 -0.02 0.02 -0.04 2.88 2.86 2rllA1 ASN 13 HB3 0.02 0.00 -0.01 -0.04 2.79 2.77 2rllA1 ASN 13 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 2rllA1 ASN 13 HD22 0.01 -0.01 0.01 -0.04 7.74 7.70 2rllA1 TYR 15 H 0.16 0.42 -0.03 -0.55 8.29 8.28 2rllA1 TYR 15 HA 0.00 -0.10 0.14 -0.75 4.56 3.84 2rllA1 TYR 15 HB2 0.00 -0.04 0.07 -0.04 3.06 3.05 2rllA1 TYR 15 HB3 0.00 0.17 0.05 -0.04 2.98 3.16 2rllA1 TYR 15 HD2 0.00 0.02 0.01 -0.04 7.15 7.14 2rllA1 TYR 15 HE2 0.00 -0.03 0.01 -0.04 6.85 6.79