============================================================================= 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 3 0.840 -14.083 26.874 160.347 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t1zC1 ALA 1 HA 0.02 -0.12 0.22 -0.75 4.34 3.70 1t1zC1 ALA 1 HB3 0.02 -0.01 0.01 -0.04 1.41 1.39 1t1zC1 LEU 2 H 0.03 0.02 0.07 -0.55 8.37 7.94 1t1zC1 LEU 2 HA 0.05 0.03 0.40 -0.75 4.35 4.08 1t1zC1 LEU 2 HB2 0.03 -0.02 0.04 -0.04 1.64 1.65 1t1zC1 LEU 2 HB3 0.05 0.10 0.08 -0.04 1.64 1.83 1t1zC1 LEU 2 HG 0.02 -0.04 0.06 -0.04 1.64 1.65 1t1zC1 LEU 2 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 1t1zC1 LEU 2 HD23 0.03 0.00 0.02 -0.04 0.89 0.90 1t1zC1 TYR 3 H 0.17 0.04 0.14 -0.55 8.29 8.09 1t1zC1 TYR 3 HA 0.00 0.07 0.47 -0.75 4.56 4.35 1t1zC1 TYR 3 HB2 0.00 0.01 0.10 -0.04 3.06 3.14 1t1zC1 TYR 3 HB3 0.00 -0.00 -0.04 -0.04 2.98 2.90 1t1zC1 TYR 3 HD2 0.00 -0.01 0.07 -0.04 7.15 7.17 1t1zC1 TYR 3 HE2 0.00 -0.02 0.08 -0.04 6.85 6.86 1t1zC1 ASN 4 H -0.03 0.06 0.12 -0.55 8.53 8.13 1t1zC1 ASN 4 HA -0.09 0.17 0.54 -0.75 4.76 4.63 1t1zC1 ASN 4 HB2 -0.04 0.01 0.14 -0.04 2.88 2.96 1t1zC1 ASN 4 HB3 -0.18 -0.07 0.14 -0.04 2.79 2.63 1t1zC1 ASN 4 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.95 1t1zC1 ASN 4 HD22 0.00 0.01 0.00 -0.04 7.74 7.71 1t1zC1 THR 5 H -0.71 0.07 0.09 -0.55 8.28 7.17 1t1zC1 THR 5 HA -0.21 0.20 0.83 -0.75 4.39 4.46 1t1zC1 THR 5 HB -0.25 -0.03 0.08 -0.04 4.32 4.08 1t1zC1 THR 5 HG23 -0.09 0.00 -0.17 -0.04 1.22 0.92 1t1zC1 ALA 6 H -0.11 0.24 0.11 -0.55 8.40 8.09 1t1zC1 ALA 6 HA -0.01 0.13 0.86 -0.75 4.34 4.56 1t1zC1 ALA 6 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.36 1t1zC1 ALA 7 H 0.03 0.15 0.08 -0.55 8.40 8.10 1t1zC1 ALA 7 HA -0.00 0.05 0.57 -0.75 4.34 4.20 1t1zC1 ALA 7 HB3 0.02 0.02 0.05 -0.04 1.41 1.45 1t1zC1 ALA 8 H -0.00 0.08 0.17 -0.55 8.40 8.11 1t1zC1 ALA 8 HA 0.00 0.05 0.48 -0.75 4.34 4.12 1t1zC1 ALA 8 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 1t1zC1 LEU 9 H 0.01 0.05 0.07 -0.55 8.37 7.95 1t1zC1 LEU 9 HA 0.01 0.14 0.24 -0.75 4.35 3.98 1t1zC1 LEU 9 HB2 0.00 -0.01 0.09 -0.04 1.64 1.69 1t1zC1 LEU 9 HB3 0.01 0.03 0.07 -0.04 1.64 1.70 1t1zC1 LEU 9 HG 0.01 -0.01 0.06 -0.04 1.64 1.67 1t1zC1 LEU 9 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 1t1zC1 LEU 9 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86