============================================================================= 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 -43.155 15.909 106.343 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ox9M1 ALA 1 HA 0.00 -0.07 0.15 -0.75 4.34 3.67 1ox9M1 ALA 1 HB3 0.00 -0.02 0.03 -0.04 1.41 1.38 1ox9M1 ALA 2 H 0.00 0.03 0.09 -0.55 8.40 7.98 1ox9M1 ALA 2 HA 0.00 0.09 0.45 -0.75 4.34 4.13 1ox9M1 ALA 2 HB3 0.00 -0.02 0.09 -0.04 1.41 1.43 1ox9M1 ASN 3 H 0.01 -0.02 -0.09 -0.55 8.53 7.88 1ox9M1 ASN 3 HA 0.02 0.10 0.63 -0.75 4.76 4.76 1ox9M1 ASN 3 HB2 0.02 0.01 0.05 -0.04 2.88 2.92 1ox9M1 ASN 3 HB3 0.01 -0.04 0.03 -0.04 2.79 2.75 1ox9M1 ASN 3 HD21 -0.00 -0.04 -0.09 -0.04 7.03 6.86 1ox9M1 ASN 3 HD22 0.01 0.05 -0.11 -0.04 7.74 7.64 1ox9M1 ASP 4 H 0.04 0.04 0.09 -0.55 8.40 8.02 1ox9M1 ASP 4 HA 0.02 0.18 0.45 -0.75 4.63 4.52 1ox9M1 ASP 4 HB2 0.05 0.04 0.03 -0.04 2.71 2.78 1ox9M1 ASP 4 HB3 0.02 -0.08 0.13 -0.04 2.70 2.73 1ox9M1 GLU 5 H 0.02 0.12 0.14 -0.55 8.60 8.34 1ox9M1 GLU 5 HA 0.02 0.15 0.43 -0.75 4.29 4.13 1ox9M1 GLU 5 HB2 0.01 -0.04 0.11 -0.04 2.09 2.14 1ox9M1 GLU 5 HB3 0.02 -0.00 0.04 -0.04 1.99 2.00 1ox9M1 GLU 5 HG2 0.01 0.03 0.06 -0.04 2.34 2.41 1ox9M1 GLU 5 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 1ox9M1 ASN 6 H 0.04 0.11 -0.18 -0.55 8.53 7.94 1ox9M1 ASN 6 HA 0.06 0.22 0.96 -0.75 4.76 5.25 1ox9M1 ASN 6 HB2 0.02 0.01 0.08 -0.04 2.88 2.95 1ox9M1 ASN 6 HB3 0.02 -0.10 -0.02 -0.04 2.79 2.66 1ox9M1 ASN 6 HD21 0.01 0.05 -0.09 -0.04 7.03 6.96 1ox9M1 ASN 6 HD22 0.01 -0.04 -0.06 -0.04 7.74 7.61 1ox9M1 TYR 7 H 0.15 0.24 0.02 -0.55 8.29 8.15 1ox9M1 TYR 7 HA 0.00 0.16 0.62 -0.75 4.56 4.59 1ox9M1 TYR 7 HB2 0.00 0.04 0.02 -0.04 3.06 3.08 1ox9M1 TYR 7 HB3 0.00 0.01 0.08 -0.04 2.98 3.03 1ox9M1 TYR 7 HD2 0.00 0.00 0.04 -0.04 7.15 7.16 1ox9M1 TYR 7 HE2 0.00 0.00 0.02 -0.04 6.85 6.83 1ox9M1 ALA 8 H 0.00 0.08 -0.78 -0.55 8.40 7.16 1ox9M1 ALA 8 HA -0.05 0.14 0.26 -0.75 4.34 3.94 1ox9M1 ALA 8 HB3 -0.02 0.02 -0.00 -0.04 1.41 1.37