============================================================================= 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 -15.478 50.068 7.324 -99.200 -91.000 PHE 5 1.000 -11.114 50.070 3.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s7tC1 ALA 2 HA 0.01 -0.04 0.17 -0.75 4.34 3.73 1s7tC1 ALA 2 HB3 0.01 -0.02 0.01 -0.04 1.41 1.36 1s7tC1 VAL 3 H 0.02 0.12 0.08 -0.55 8.24 7.91 1s7tC1 VAL 3 HA 0.03 0.08 0.77 -0.75 4.13 4.26 1s7tC1 VAL 3 HB 0.05 -0.03 0.09 -0.04 2.12 2.19 1s7tC1 VAL 3 HG13 0.03 0.02 -0.06 -0.04 0.97 0.91 1s7tC1 VAL 3 HG23 0.11 0.03 0.10 -0.04 0.95 1.14 1s7tC1 PHE 4 H -0.02 0.06 0.14 -0.55 8.34 7.96 1s7tC1 PHE 4 HA -0.20 0.10 0.54 -0.75 4.62 4.30 1s7tC1 PHE 4 HB2 -0.27 0.02 0.07 -0.04 3.15 2.93 1s7tC1 PHE 4 HB3 -0.90 -0.05 -0.00 -0.04 3.06 2.07 1s7tC1 PHE 4 HD2 -0.39 -0.03 -0.07 -0.04 7.28 6.74 1s7tC1 PHE 4 HE2 -0.05 -0.06 0.00 -0.04 7.38 7.23 1s7tC1 PHE 4 HZ -0.05 -0.04 0.01 -0.04 7.32 7.21 1s7tC1 ASN 5 H -0.72 0.15 0.11 -0.55 8.53 7.53 1s7tC1 ASN 5 HA -0.31 0.11 0.79 -0.75 4.76 4.59 1s7tC1 ASN 5 HB2 -0.47 -0.03 0.17 -0.04 2.88 2.50 1s7tC1 ASN 5 HB3 -0.27 0.05 0.00 -0.04 2.79 2.53 1s7tC1 ASN 5 HD21 -0.10 0.03 -0.01 -0.04 7.03 6.91 1s7tC1 ASN 5 HD22 -0.19 -0.03 0.05 -0.04 7.74 7.53 1s7tC1 PHE 6 H -0.02 0.14 0.05 -0.55 8.34 7.96 1s7tC1 PHE 6 HA -0.10 0.04 0.33 -0.75 4.62 4.13 1s7tC1 PHE 6 HB2 -0.02 -0.02 0.06 -0.04 3.15 3.13 1s7tC1 PHE 6 HB3 0.04 0.08 0.05 -0.04 3.06 3.19 1s7tC1 PHE 6 HD2 0.11 -0.00 0.02 -0.04 7.28 7.37 1s7tC1 PHE 6 HE2 0.10 -0.00 0.01 -0.04 7.38 7.44 1s7tC1 PHE 6 HZ 0.09 -0.02 0.02 -0.04 7.32 7.37 1s7tC1 ALA 7 H 0.20 0.08 0.16 -0.55 8.40 8.28 1s7tC1 ALA 7 HA 0.02 0.10 0.68 -0.75 4.34 4.38 1s7tC1 ALA 7 HB3 0.08 0.02 0.09 -0.04 1.41 1.55 1s7tC1 THR 8 H 0.03 0.11 0.14 -0.55 8.28 8.00 1s7tC1 THR 8 HA 0.03 0.12 0.71 -0.75 4.39 4.50 1s7tC1 THR 8 HB 0.01 -0.05 0.00 -0.04 4.32 4.25 1s7tC1 THR 8 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 1s7tC1 MET 9 H 0.02 0.14 0.05 -0.55 8.47 8.13 1s7tC1 MET 9 HA 0.03 0.20 0.44 -0.75 4.52 4.43 1s7tC1 MET 9 HB2 0.01 -0.00 0.09 -0.04 2.15 2.21 1s7tC1 MET 9 HB3 0.01 0.03 0.06 -0.04 2.03 2.08 1s7tC1 MET 9 HG2 0.02 0.03 -0.05 -0.04 2.63 2.59 1s7tC1 MET 9 HG3 0.02 0.02 -0.07 -0.04 2.56 2.49 1s7tC1 MET 9 HE3 -0.02 0.01 -0.00 -0.04 2.10 2.04