============================================================================= 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 -22.379 7.408 127.255 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ox9P1 ALA 1 HA 0.00 -0.07 0.15 -0.75 4.34 3.67 1ox9P1 ALA 1 HB3 0.00 -0.02 0.04 -0.04 1.41 1.39 1ox9P1 ALA 2 H 0.00 0.04 0.10 -0.55 8.40 7.99 1ox9P1 ALA 2 HA 0.01 0.10 0.46 -0.75 4.34 4.15 1ox9P1 ALA 2 HB3 0.00 -0.02 0.09 -0.04 1.41 1.44 1ox9P1 ASN 3 H 0.01 -0.01 -0.11 -0.55 8.53 7.87 1ox9P1 ASN 3 HA 0.02 0.11 0.68 -0.75 4.76 4.81 1ox9P1 ASN 3 HB2 0.03 0.00 0.06 -0.04 2.88 2.92 1ox9P1 ASN 3 HB3 0.01 -0.04 0.02 -0.04 2.79 2.74 1ox9P1 ASN 3 HD21 -0.00 -0.03 -0.08 -0.04 7.03 6.88 1ox9P1 ASN 3 HD22 0.01 0.01 -0.09 -0.04 7.74 7.63 1ox9P1 ASP 4 H 0.04 0.05 0.09 -0.55 8.40 8.02 1ox9P1 ASP 4 HA 0.02 0.18 0.45 -0.75 4.63 4.52 1ox9P1 ASP 4 HB2 0.04 0.03 0.01 -0.04 2.71 2.76 1ox9P1 ASP 4 HB3 0.02 -0.08 0.13 -0.04 2.70 2.73 1ox9P1 GLU 5 H 0.02 0.12 0.14 -0.55 8.60 8.34 1ox9P1 GLU 5 HA 0.02 0.15 0.39 -0.75 4.29 4.10 1ox9P1 GLU 5 HB2 0.01 -0.04 0.10 -0.04 2.09 2.13 1ox9P1 GLU 5 HB3 0.01 -0.00 0.03 -0.04 1.99 1.99 1ox9P1 GLU 5 HG2 0.01 0.03 0.07 -0.04 2.34 2.41 1ox9P1 GLU 5 HG3 0.01 -0.01 0.04 -0.04 2.34 2.35 1ox9P1 ASN 6 H 0.03 0.10 -0.17 -0.55 8.53 7.94 1ox9P1 ASN 6 HA 0.06 0.22 0.94 -0.75 4.76 5.22 1ox9P1 ASN 6 HB2 0.02 0.02 0.09 -0.04 2.88 2.96 1ox9P1 ASN 6 HB3 0.02 -0.08 -0.00 -0.04 2.79 2.69 1ox9P1 ASN 6 HD21 0.01 0.05 -0.10 -0.04 7.03 6.95 1ox9P1 ASN 6 HD22 0.01 -0.04 -0.07 -0.04 7.74 7.60 1ox9P1 TYR 7 H 0.16 0.24 0.02 -0.55 8.29 8.16 1ox9P1 TYR 7 HA 0.00 0.15 0.58 -0.75 4.56 4.54 1ox9P1 TYR 7 HB2 0.00 0.04 0.03 -0.04 3.06 3.09 1ox9P1 TYR 7 HB3 0.00 0.01 0.07 -0.04 2.98 3.02 1ox9P1 TYR 7 HD2 0.00 0.00 0.04 -0.04 7.15 7.15 1ox9P1 TYR 7 HE2 0.00 0.00 0.02 -0.04 6.85 6.83 1ox9P1 ALA 8 H 0.00 0.07 -0.91 -0.55 8.40 7.02 1ox9P1 ALA 8 HA -0.04 0.14 0.23 -0.75 4.34 3.91 1ox9P1 ALA 8 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37