============================================================================= 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 3 1.000 -15.376 93.592 20.335 -99.200 -91.000 PHE 5 1.000 -11.164 93.688 16.445 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s7tF1 ALA 2 HA 0.01 -0.03 0.16 -0.75 4.34 3.73 1s7tF1 ALA 2 HB3 0.01 -0.02 0.01 -0.04 1.41 1.37 1s7tF1 VAL 3 H 0.02 0.12 0.08 -0.55 8.24 7.91 1s7tF1 VAL 3 HA 0.04 0.09 0.72 -0.75 4.13 4.22 1s7tF1 VAL 3 HB 0.05 -0.03 0.10 -0.04 2.12 2.20 1s7tF1 VAL 3 HG13 0.02 0.07 -0.16 -0.04 0.97 0.86 1s7tF1 VAL 3 HG23 0.13 -0.03 0.09 -0.04 0.95 1.10 1s7tF1 PHE 4 H 0.01 0.06 0.14 -0.55 8.34 7.99 1s7tF1 PHE 4 HA -0.20 0.09 0.53 -0.75 4.62 4.29 1s7tF1 PHE 4 HB2 -0.27 0.01 0.09 -0.04 3.15 2.94 1s7tF1 PHE 4 HB3 -0.93 -0.05 -0.01 -0.04 3.06 2.04 1s7tF1 PHE 4 HD2 -0.43 -0.03 -0.07 -0.04 7.28 6.70 1s7tF1 PHE 4 HE2 -0.06 -0.06 0.01 -0.04 7.38 7.23 1s7tF1 PHE 4 HZ -0.05 -0.04 0.01 -0.04 7.32 7.20 1s7tF1 ASN 5 H -0.72 0.15 0.12 -0.55 8.53 7.53 1s7tF1 ASN 5 HA -0.31 0.10 0.76 -0.75 4.76 4.55 1s7tF1 ASN 5 HB2 -0.47 -0.03 0.16 -0.04 2.88 2.49 1s7tF1 ASN 5 HB3 -0.26 0.05 0.02 -0.04 2.79 2.56 1s7tF1 ASN 5 HD21 -0.11 0.03 -0.00 -0.04 7.03 6.91 1s7tF1 ASN 5 HD22 -0.21 -0.04 0.06 -0.04 7.74 7.52 1s7tF1 PHE 6 H -0.05 0.13 0.06 -0.55 8.34 7.92 1s7tF1 PHE 6 HA -0.07 0.04 0.39 -0.75 4.62 4.23 1s7tF1 PHE 6 HB2 -0.01 -0.03 0.07 -0.04 3.15 3.14 1s7tF1 PHE 6 HB3 0.04 0.10 0.04 -0.04 3.06 3.20 1s7tF1 PHE 6 HD2 0.12 -0.00 0.02 -0.04 7.28 7.37 1s7tF1 PHE 6 HE2 0.10 -0.00 0.00 -0.04 7.38 7.44 1s7tF1 PHE 6 HZ 0.10 -0.02 0.01 -0.04 7.32 7.37 1s7tF1 ALA 7 H 0.21 0.09 0.16 -0.55 8.40 8.32 1s7tF1 ALA 7 HA 0.02 0.11 0.73 -0.75 4.34 4.44 1s7tF1 ALA 7 HB3 0.08 0.02 0.09 -0.04 1.41 1.55 1s7tF1 THR 8 H 0.03 0.11 0.13 -0.55 8.28 8.00 1s7tF1 THR 8 HA 0.04 0.12 0.67 -0.75 4.39 4.46 1s7tF1 THR 8 HB 0.02 -0.05 0.02 -0.04 4.32 4.27 1s7tF1 THR 8 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 1s7tF1 MET 9 H 0.02 0.13 0.06 -0.55 8.47 8.13 1s7tF1 MET 9 HA 0.03 0.19 0.36 -0.75 4.52 4.35 1s7tF1 MET 9 HB2 0.01 -0.00 0.09 -0.04 2.15 2.21 1s7tF1 MET 9 HB3 0.01 0.03 0.06 -0.04 2.03 2.09 1s7tF1 MET 9 HG2 0.03 0.03 -0.05 -0.04 2.63 2.60 1s7tF1 MET 9 HG3 0.02 0.01 -0.02 -0.04 2.56 2.54 1s7tF1 MET 9 HE3 -0.02 0.01 0.00 -0.04 2.10 2.04