============================================================================= 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. PHE 2 1.000 5.095 -5.942 4.130 -99.200 -91.000 HIS 5 0.900 4.282 1.370 -5.912 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fthA1 ASN 1 HA 0.07 -0.07 0.21 -0.75 4.76 4.21 3fthA1 ASN 1 HB2 0.03 -0.01 0.00 -0.04 2.88 2.86 3fthA1 ASN 1 HB3 0.03 -0.02 -0.11 -0.04 2.79 2.65 3fthA1 ASN 1 HD21 0.01 0.00 -0.00 -0.04 7.03 7.00 3fthA1 ASN 1 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 3fthA1 PHE 2 H 0.14 0.20 0.10 -0.55 8.34 8.23 3fthA1 PHE 2 HA 0.01 0.15 0.79 -0.75 4.62 4.81 3fthA1 PHE 2 HB2 0.00 0.08 -0.13 -0.04 3.15 3.07 3fthA1 PHE 2 HB3 0.01 -0.03 0.04 -0.04 3.06 3.04 3fthA1 PHE 2 HD2 0.01 0.03 -0.05 -0.04 7.28 7.23 3fthA1 PHE 2 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.27 3fthA1 PHE 2 HZ 0.01 -0.02 -0.07 -0.04 7.32 7.20 3fthA1 LEU 3 H -0.53 0.27 0.14 -0.55 8.37 7.70 3fthA1 LEU 3 HA -0.27 0.00 0.74 -0.75 4.35 4.07 3fthA1 LEU 3 HB2 -0.13 0.00 -0.07 -0.04 1.64 1.40 3fthA1 LEU 3 HB3 -0.19 -0.01 0.06 -0.04 1.64 1.46 3fthA1 LEU 3 HG -0.08 0.00 -0.06 -0.04 1.64 1.45 3fthA1 LEU 3 HD13 -0.09 -0.01 -0.33 -0.04 0.93 0.47 3fthA1 LEU 3 HD23 -0.07 0.01 0.03 -0.04 0.89 0.81 3fthA1 VAL 4 H -0.23 0.32 0.14 -0.55 8.24 7.92 3fthA1 VAL 4 HA -0.17 0.13 0.56 -0.75 4.13 3.89 3fthA1 VAL 4 HB -0.19 0.07 -0.01 -0.04 2.12 1.95 3fthA1 VAL 4 HG13 0.07 -0.00 -0.05 -0.04 0.97 0.94 3fthA1 VAL 4 HG23 0.02 0.00 -0.07 -0.04 0.95 0.86 3fthA1 HIS 5 H 0.01 0.29 0.12 -0.55 8.41 8.29 3fthA1 HIS 5 HA -0.03 0.14 0.52 -0.75 4.63 4.50 3fthA1 HIS 5 HB2 -0.04 0.05 0.00 -0.04 3.26 3.23 3fthA1 HIS 5 HB3 -0.04 -0.02 0.04 -0.04 3.20 3.14 3fthA1 HIS 5 HD2 -0.02 0.03 0.05 -0.04 6.97 6.99 3fthA1 HIS 5 HE1 -0.01 -0.02 -0.13 -0.04 7.75 7.55 3fthA1 SER 6 H -0.35 0.32 0.12 -0.55 8.46 8.00 3fthA1 SER 6 HA -0.23 0.11 0.69 -0.75 4.49 4.30 3fthA1 SER 6 HB2 -0.09 -0.00 0.08 -0.04 3.95 3.89 3fthA1 SER 6 HB3 -0.08 0.02 -0.11 -0.04 3.93 3.73 3fthA1 SER 7 H -0.17 0.12 0.03 -0.55 8.46 7.89 3fthA1 SER 7 HA -0.11 0.20 0.35 -0.75 4.49 4.18 3fthA1 SER 7 HB2 -0.02 0.03 0.07 -0.04 3.95 3.99 3fthA1 SER 7 HB3 -0.10 0.07 -0.07 -0.04 3.93 3.78