============================================================================= 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 -0.472 -2.101 -10.838 -99.200 -91.000 PHE 6 1.000 0.683 4.284 6.101 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fpoA1 HIS 1 HA 0.00 -0.07 0.20 -0.75 4.63 4.01 3fpoA1 HIS 1 HB2 -0.00 -0.02 -0.05 -0.04 3.26 3.15 3fpoA1 HIS 1 HB3 0.00 -0.01 -0.02 -0.04 3.20 3.12 3fpoA1 HIS 1 HD2 -0.00 -0.00 -0.00 -0.04 6.97 6.92 3fpoA1 HIS 1 HE1 0.00 -0.00 0.01 -0.04 7.75 7.72 3fpoA1 SER 2 H 0.10 0.18 0.12 -0.55 8.46 8.31 3fpoA1 SER 2 HA 0.04 0.16 0.81 -0.75 4.49 4.74 3fpoA1 SER 2 HB2 0.03 0.01 -0.01 -0.04 3.95 3.93 3fpoA1 SER 2 HB3 0.03 0.08 -0.10 -0.04 3.93 3.91 3fpoA1 SER 3 H 0.01 0.25 0.16 -0.55 8.46 8.33 3fpoA1 SER 3 HA 0.01 0.17 0.89 -0.75 4.49 4.81 3fpoA1 SER 3 HB2 -0.02 0.00 -0.01 -0.04 3.95 3.89 3fpoA1 SER 3 HB3 -0.00 0.03 -0.08 -0.04 3.93 3.84 3fpoA1 ASN 4 H -0.00 0.27 0.10 -0.55 8.53 8.35 3fpoA1 ASN 4 HA -0.16 0.14 0.83 -0.75 4.76 4.81 3fpoA1 ASN 4 HB2 0.13 -0.00 0.07 -0.04 2.88 3.03 3fpoA1 ASN 4 HB3 0.03 0.01 -0.03 -0.04 2.79 2.76 3fpoA1 ASN 4 HD21 0.05 0.03 -0.25 -0.04 7.03 6.82 3fpoA1 ASN 4 HD22 0.06 0.01 -0.14 -0.04 7.74 7.63 3fpoA1 ASN 5 H -0.38 0.25 0.09 -0.55 8.53 7.94 3fpoA1 ASN 5 HA -0.06 0.14 0.93 -0.75 4.76 5.01 3fpoA1 ASN 5 HB2 -0.13 -0.00 0.10 -0.04 2.88 2.81 3fpoA1 ASN 5 HB3 -0.06 0.07 -0.01 -0.04 2.79 2.75 3fpoA1 ASN 5 HD21 -0.05 0.01 -0.17 -0.04 7.03 6.78 3fpoA1 ASN 5 HD22 -0.08 0.03 -0.10 -0.04 7.74 7.55 3fpoA1 PHE 6 H 0.15 0.17 0.03 -0.55 8.34 8.15 3fpoA1 PHE 6 HA 0.00 0.25 0.70 -0.75 4.62 4.81 3fpoA1 PHE 6 HB2 0.00 0.02 0.04 -0.04 3.15 3.17 3fpoA1 PHE 6 HB3 0.00 0.04 0.04 -0.04 3.06 3.10 3fpoA1 PHE 6 HD2 0.00 0.03 -0.10 -0.04 7.28 7.17 3fpoA1 PHE 6 HE2 0.00 0.02 -0.10 -0.04 7.38 7.26 3fpoA1 PHE 6 HZ 0.00 0.02 -0.07 -0.04 7.32 7.23