============================================================================= 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 -0.572 -5.916 -3.933 -99.200 -91.000 HIS 5 0.900 0.263 1.787 6.272 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fthB1 ASN 1 HA 0.07 -0.05 0.19 -0.75 4.76 4.21 3fthB1 ASN 1 HB2 0.03 -0.01 -0.04 -0.04 2.88 2.82 3fthB1 ASN 1 HB3 0.03 -0.04 -0.03 -0.04 2.79 2.71 3fthB1 ASN 1 HD21 0.01 0.00 0.00 -0.04 7.03 7.01 3fthB1 ASN 1 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.70 3fthB1 PHE 2 H 0.13 0.19 0.09 -0.55 8.34 8.20 3fthB1 PHE 2 HA 0.01 0.12 0.68 -0.75 4.62 4.67 3fthB1 PHE 2 HB2 0.00 0.11 -0.22 -0.04 3.15 3.01 3fthB1 PHE 2 HB3 0.00 -0.03 0.01 -0.04 3.06 3.01 3fthB1 PHE 2 HD2 0.01 0.03 -0.08 -0.04 7.28 7.20 3fthB1 PHE 2 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.26 3fthB1 PHE 2 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.21 3fthB1 LEU 3 H -0.62 0.26 0.13 -0.55 8.37 7.59 3fthB1 LEU 3 HA -0.16 0.00 0.79 -0.75 4.35 4.22 3fthB1 LEU 3 HB2 -0.10 0.00 -0.10 -0.04 1.64 1.39 3fthB1 LEU 3 HB3 -0.17 0.00 0.06 -0.04 1.64 1.49 3fthB1 LEU 3 HG -0.06 0.00 -0.02 -0.04 1.64 1.52 3fthB1 LEU 3 HD13 -0.06 -0.00 -0.06 -0.04 0.93 0.77 3fthB1 LEU 3 HD23 -0.06 0.01 -0.38 -0.04 0.89 0.42 3fthB1 VAL 4 H -0.11 0.29 0.13 -0.55 8.24 8.00 3fthB1 VAL 4 HA -0.13 0.17 0.67 -0.75 4.13 4.09 3fthB1 VAL 4 HB 0.06 -0.01 0.03 -0.04 2.12 2.16 3fthB1 VAL 4 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.78 3fthB1 VAL 4 HG23 -0.17 0.00 -0.14 -0.04 0.95 0.60 3fthB1 HIS 5 H 0.03 0.26 0.07 -0.55 8.41 8.23 3fthB1 HIS 5 HA -0.02 0.14 0.65 -0.75 4.63 4.65 3fthB1 HIS 5 HB2 -0.03 0.03 -0.04 -0.04 3.26 3.18 3fthB1 HIS 5 HB3 -0.03 -0.01 0.08 -0.04 3.20 3.19 3fthB1 HIS 5 HD2 -0.01 0.03 0.02 -0.04 6.97 6.97 3fthB1 HIS 5 HE1 -0.01 -0.01 -0.10 -0.04 7.75 7.59 3fthB1 SER 6 H -0.06 0.23 0.09 -0.55 8.46 8.17 3fthB1 SER 6 HA -0.25 0.19 0.82 -0.75 4.49 4.50 3fthB1 SER 6 HB2 -0.07 0.05 -0.02 -0.04 3.95 3.86 3fthB1 SER 6 HB3 -0.06 0.04 0.04 -0.04 3.93 3.91 3fthB1 SER 7 H -0.19 0.30 0.02 -0.55 8.46 8.04 3fthB1 SER 7 HA -0.07 0.20 0.52 -0.75 4.49 4.39 3fthB1 SER 7 HB2 -0.04 0.03 0.04 -0.04 3.95 3.93 3fthB1 SER 7 HB3 -0.07 0.08 -0.09 -0.04 3.93 3.81