============================================================================= 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. HIS 7 0.900 2.436 14.146 25.813 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zolE1 SER 2 HA -0.00 -0.09 0.18 -0.75 4.49 3.83 2zolE1 SER 2 HB2 -0.00 0.02 0.04 -0.04 3.95 3.97 2zolE1 SER 2 HB3 -0.00 -0.03 0.05 -0.04 3.93 3.91 2zolE1 LEU 3 H -0.00 0.06 0.09 -0.55 8.37 7.97 2zolE1 LEU 3 HA -0.01 0.15 0.72 -0.75 4.35 4.46 2zolE1 LEU 3 HB2 -0.01 0.02 0.02 -0.04 1.64 1.63 2zolE1 LEU 3 HB3 -0.01 -0.04 0.08 -0.04 1.64 1.63 2zolE1 LEU 3 HG -0.01 -0.04 -0.40 -0.04 1.64 1.14 2zolE1 LEU 3 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 2zolE1 LEU 3 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 2zolE1 SER 4 H -0.01 0.20 0.11 -0.55 8.46 8.22 2zolE1 SER 4 HA -0.01 0.13 0.87 -0.75 4.49 4.72 2zolE1 SER 4 HB2 -0.01 -0.04 0.15 -0.04 3.95 4.01 2zolE1 SER 4 HB3 -0.02 0.08 0.03 -0.04 3.93 3.98 2zolE1 ASN 5 H -0.03 0.12 0.03 -0.55 8.53 8.10 2zolE1 ASN 5 HA -0.04 0.01 0.38 -0.75 4.76 4.36 2zolE1 ASN 5 HB2 -0.07 0.02 0.00 -0.04 2.88 2.79 2zolE1 ASN 5 HB3 -0.06 0.05 -0.03 -0.04 2.79 2.71 2zolE1 ASN 5 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 2zolE1 ASN 5 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.68 2zolE1 GLY 6 H -0.06 0.06 0.08 -0.55 8.43 7.96 2zolE1 GLY 6 HA2 -0.08 0.14 0.68 -0.51 4.01 4.25 2zolE1 GLY 6 HA3 -0.06 0.00 0.41 -0.51 4.01 3.86 2zolE1 PRO 7 HA -0.08 0.00 0.50 -0.51 4.44 4.34 2zolE1 PRO 7 HB2 -0.02 0.05 0.02 -0.04 2.28 2.29 2zolE1 PRO 7 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 2zolE1 PRO 7 HG2 -0.02 0.03 0.09 -0.04 2.03 2.09 2zolE1 PRO 7 HG3 -0.02 0.04 0.10 -0.04 2.03 2.11 2zolE1 PRO 7 HD2 -0.04 0.06 0.21 -0.04 3.68 3.87 2zolE1 PRO 7 HD3 -0.04 0.11 0.20 -0.04 3.65 3.88 2zolE1 HIS 8 H 0.06 0.05 0.16 -0.55 8.41 8.14 2zolE1 HIS 8 HA 0.00 0.09 0.46 -0.75 4.63 4.42 2zolE1 HIS 8 HB2 0.00 0.02 0.06 -0.04 3.26 3.30 2zolE1 HIS 8 HB3 0.00 -0.04 0.11 -0.04 3.20 3.22 2zolE1 HIS 8 HD2 0.00 -0.03 0.01 -0.04 6.97 6.90 2zolE1 HIS 8 HE1 0.00 -0.01 0.00 -0.04 7.75 7.70 2zolE1 LEU 9 H 0.11 0.07 0.05 -0.55 8.37 8.04 2zolE1 LEU 9 HA 0.03 0.15 0.25 -0.75 4.35 4.03 2zolE1 LEU 9 HB2 0.04 -0.01 0.09 -0.04 1.64 1.72 2zolE1 LEU 9 HB3 0.02 0.03 0.07 -0.04 1.64 1.72 2zolE1 LEU 9 HG 0.03 -0.01 0.04 -0.04 1.64 1.66 2zolE1 LEU 9 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 2zolE1 LEU 9 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86