============================================================================= 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. HIS 1 0.900 51.600 41.958 -12.538 -99.200 -91.000 PHE 8 1.000 57.871 29.691 -6.285 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qasB1 HIS 6 HA 0.00 -0.02 0.15 -0.75 4.63 4.02 2qasB1 HIS 6 HB2 0.01 -0.04 0.03 -0.04 3.26 3.22 2qasB1 HIS 6 HB3 0.01 0.03 0.05 -0.04 3.20 3.24 2qasB1 HIS 6 HD2 0.01 0.03 0.04 -0.04 6.97 7.00 2qasB1 HIS 6 HE1 0.01 0.04 0.02 -0.04 7.75 7.77 2qasB1 GLY 7 H -0.62 0.03 0.08 -0.55 8.43 7.38 2qasB1 GLY 7 HA2 -0.19 0.01 0.32 -0.51 4.01 3.64 2qasB1 GLY 7 HA3 -0.03 0.14 0.55 -0.51 4.01 4.16 2qasB1 ALA 8 H -0.20 0.00 0.08 -0.55 8.40 7.73 2qasB1 ALA 8 HA -0.03 0.05 0.41 -0.75 4.34 4.02 2qasB1 ALA 8 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.37 2qasB1 ALA 9 H -0.02 0.04 0.19 -0.55 8.40 8.06 2qasB1 ALA 9 HA -0.02 0.20 0.72 -0.75 4.34 4.49 2qasB1 ALA 9 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.44 2qasB1 ASN 10 H -0.01 -0.04 0.05 -0.55 8.53 7.98 2qasB1 ASN 10 HA -0.00 0.12 0.61 -0.75 4.76 4.73 2qasB1 ASN 10 HB2 0.00 0.03 0.10 -0.04 2.88 2.97 2qasB1 ASN 10 HB3 -0.00 -0.02 0.08 -0.04 2.79 2.80 2qasB1 ASN 10 HD21 0.00 -0.05 -0.06 -0.04 7.03 6.88 2qasB1 ASN 10 HD22 0.01 0.10 -0.05 -0.04 7.74 7.75 2qasB1 ASP 11 H 0.01 0.07 0.14 -0.55 8.40 8.08 2qasB1 ASP 11 HA 0.02 0.06 0.40 -0.75 4.63 4.36 2qasB1 ASP 11 HB2 0.02 0.01 0.10 -0.04 2.71 2.79 2qasB1 ASP 11 HB3 0.04 -0.03 0.08 -0.04 2.70 2.75 2qasB1 ASN 12 H 0.06 0.08 0.13 -0.55 8.53 8.24 2qasB1 ASN 12 HA 0.04 0.17 0.55 -0.75 4.76 4.76 2qasB1 ASN 12 HB2 0.02 0.11 -0.27 -0.04 2.88 2.69 2qasB1 ASN 12 HB3 0.03 -0.02 0.01 -0.04 2.79 2.78 2qasB1 ASN 12 HD21 0.03 -0.02 0.04 -0.04 7.03 7.03 2qasB1 ASN 12 HD22 0.03 -0.01 0.03 -0.04 7.74 7.76 2qasB1 PHE 13 H 0.18 0.06 0.07 -0.55 8.34 8.09 2qasB1 PHE 13 HA -0.00 0.05 0.61 -0.75 4.62 4.53 2qasB1 PHE 13 HB2 -0.00 -0.05 0.12 -0.04 3.15 3.17 2qasB1 PHE 13 HB3 -0.00 -0.01 0.13 -0.04 3.06 3.14 2qasB1 PHE 13 HD2 -0.00 -0.06 0.04 -0.04 7.28 7.23 2qasB1 PHE 13 HE2 0.00 -0.04 0.01 -0.04 7.38 7.31 2qasB1 PHE 13 HZ 0.00 -0.03 -0.01 -0.04 7.32 7.24 2qasB1 ALA 14 H -0.22 0.08 0.19 -0.55 8.40 7.90 2qasB1 ALA 14 HA -0.17 0.05 0.34 -0.75 4.34 3.80 2qasB1 ALA 14 HB3 -0.19 -0.00 0.10 -0.04 1.41 1.27 2qasB1 GLU 15 H -0.17 0.05 0.05 -0.55 8.60 7.99 2qasB1 GLU 15 HA -0.24 0.19 0.46 -0.75 4.29 3.95 2qasB1 GLU 15 HB2 -0.09 -0.01 -0.01 -0.04 2.09 1.94 2qasB1 GLU 15 HB3 -0.07 -0.01 0.05 -0.04 1.99 1.91 2qasB1 GLU 15 HG2 -0.18 0.19 -0.68 -0.04 2.34 1.64 2qasB1 GLU 15 HG3 -0.04 -0.05 -0.10 -0.04 2.34 2.10