============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 3 0.840 3.045 22.348 28.381 -99.200 -91.000 TYR 4 0.840 8.489 24.444 23.489 -99.200 -91.000 TYR 5 0.840 6.177 25.078 31.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ol3P1 SER 1 HA 0.02 -0.12 0.22 -0.75 4.49 3.86 2ol3P1 SER 1 HB2 0.01 -0.04 0.05 -0.04 3.95 3.94 2ol3P1 SER 1 HB3 0.02 -0.02 0.03 -0.04 3.93 3.92 2ol3P1 GLN 2 H 0.03 0.02 0.08 -0.55 8.47 8.06 2ol3P1 GLN 2 HA 0.05 0.06 0.44 -0.75 4.36 4.16 2ol3P1 GLN 2 HB2 0.05 -0.02 0.03 -0.04 2.15 2.16 2ol3P1 GLN 2 HB3 0.07 0.06 0.10 -0.04 2.02 2.20 2ol3P1 GLN 2 HG2 0.08 0.02 0.04 -0.04 2.40 2.50 2ol3P1 GLN 2 HG3 0.05 -0.03 0.08 -0.04 2.39 2.45 2ol3P1 GLN 2 HE21 0.05 -0.01 0.01 -0.04 6.97 6.98 2ol3P1 GLN 2 HE22 0.04 -0.01 0.02 -0.04 7.69 7.71 2ol3P1 TYR 3 H -0.03 0.10 0.19 -0.55 8.29 7.99 2ol3P1 TYR 3 HA -0.12 0.15 0.62 -0.75 4.56 4.46 2ol3P1 TYR 3 HB2 -0.22 0.06 0.04 -0.04 3.06 2.90 2ol3P1 TYR 3 HB3 -0.80 -0.05 0.04 -0.04 2.98 2.14 2ol3P1 TYR 3 HD2 -0.55 -0.02 -0.17 -0.04 7.15 6.37 2ol3P1 TYR 3 HE2 -0.03 -0.07 -0.03 -0.04 6.85 6.68 2ol3P1 TYR 4 H -0.66 0.18 0.08 -0.55 8.29 7.34 2ol3P1 TYR 4 HA -0.24 0.10 0.60 -0.75 4.56 4.27 2ol3P1 TYR 4 HB2 -0.26 0.02 0.09 -0.04 3.06 2.86 2ol3P1 TYR 4 HB3 -0.48 -0.03 0.20 -0.04 2.98 2.63 2ol3P1 TYR 4 HD2 -0.14 -0.03 -0.04 -0.04 7.15 6.90 2ol3P1 TYR 4 HE2 -0.04 -0.03 -0.03 -0.04 6.85 6.71 2ol3P1 TYR 5 H -0.18 0.21 0.11 -0.55 8.29 7.88 2ol3P1 TYR 5 HA 0.14 0.00 0.43 -0.75 4.56 4.37 2ol3P1 TYR 5 HB2 -0.08 -0.02 0.11 -0.04 3.06 3.03 2ol3P1 TYR 5 HB3 0.02 0.08 0.06 -0.04 2.98 3.10 2ol3P1 TYR 5 HD2 0.08 -0.00 0.05 -0.04 7.15 7.23 2ol3P1 TYR 5 HE2 0.04 -0.01 0.03 -0.04 6.85 6.87 2ol3P1 ASN 6 H 0.19 0.06 0.13 -0.55 8.53 8.36 2ol3P1 ASN 6 HA -0.03 0.16 0.71 -0.75 4.76 4.85 2ol3P1 ASN 6 HB2 0.10 0.04 0.11 -0.04 2.88 3.09 2ol3P1 ASN 6 HB3 0.09 0.05 0.03 -0.04 2.79 2.92 2ol3P1 ASN 6 HD21 0.05 0.00 0.06 -0.04 7.03 7.10 2ol3P1 ASN 6 HD22 0.07 0.03 0.05 -0.04 7.74 7.85 2ol3P1 SER 7 H 0.03 0.12 0.14 -0.55 8.46 8.20 2ol3P1 SER 7 HA 0.01 0.16 0.66 -0.75 4.49 4.56 2ol3P1 SER 7 HB2 0.02 0.02 0.10 -0.04 3.95 4.04 2ol3P1 SER 7 HB3 0.01 -0.03 0.01 -0.04 3.93 3.88 2ol3P1 LEU 8 H 0.00 0.15 0.07 -0.55 8.37 8.05 2ol3P1 LEU 8 HA 0.02 0.21 0.57 -0.75 4.35 4.39 2ol3P1 LEU 8 HB2 -0.00 0.00 0.10 -0.04 1.64 1.70 2ol3P1 LEU 8 HB3 0.00 0.03 0.07 -0.04 1.64 1.70 2ol3P1 LEU 8 HG 0.00 0.01 -0.04 -0.04 1.64 1.57 2ol3P1 LEU 8 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 2ol3P1 LEU 8 HD23 0.01 0.02 -0.07 -0.04 0.89 0.81