============================================================================= 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 1 1.000 12.136 -0.254 22.416 -99.200 -91.000 HIS 3 0.900 22.640 3.385 16.659 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1stsP1 PHE 1 HA 0.02 0.05 0.21 -0.75 4.62 4.14 1stsP1 PHE 1 HB2 0.00 -0.05 -0.04 -0.04 3.15 3.01 1stsP1 PHE 1 HB3 0.01 0.20 0.05 -0.04 3.06 3.28 1stsP1 PHE 1 HD2 0.00 0.02 0.02 -0.04 7.28 7.29 1stsP1 PHE 1 HE2 0.00 -0.01 0.01 -0.04 7.38 7.35 1stsP1 PHE 1 HZ 0.00 -0.01 0.01 -0.04 7.32 7.29 1stsP1 CYS 2 H 0.14 0.10 0.13 -0.55 8.50 8.32 1stsP1 CYS 2 HA 0.07 0.00 0.11 -0.75 4.58 4.00 1stsP1 CYS 2 HB2 0.07 0.25 0.11 -0.04 2.97 3.36 1stsP1 CYS 2 HB3 0.06 -0.08 0.19 -0.04 2.97 3.10 1stsP1 HIS 3 H 0.08 0.33 0.13 -0.55 8.41 8.40 1stsP1 HIS 3 HA 0.02 0.14 0.45 -0.75 4.63 4.49 1stsP1 HIS 3 HB2 0.02 0.12 0.09 -0.04 3.26 3.45 1stsP1 HIS 3 HB3 0.01 -0.05 0.09 -0.04 3.20 3.21 1stsP1 HIS 3 HD2 0.01 0.06 0.10 -0.04 6.97 7.09 1stsP1 HIS 3 HE1 0.00 0.03 0.03 -0.04 7.75 7.76 1stsP1 PRO 4 HA -0.04 0.15 0.46 -0.51 4.44 4.50 1stsP1 PRO 4 HB2 -0.09 0.04 -0.07 -0.04 2.28 2.12 1stsP1 PRO 4 HB3 -0.07 0.04 0.07 -0.04 2.02 2.02 1stsP1 PRO 4 HG2 -0.22 0.04 0.05 -0.04 2.03 1.86 1stsP1 PRO 4 HG3 -0.16 0.06 0.04 -0.04 2.03 1.92 1stsP1 PRO 4 HD2 -1.56 0.09 0.18 -0.04 3.68 2.35 1stsP1 PRO 4 HD3 -0.51 0.15 0.13 -0.04 3.65 3.39 1stsP1 GLN 5 H 0.40 0.02 -0.35 -0.55 8.47 7.99 1stsP1 GLN 5 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 1stsP1 GLN 5 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.60 1stsP1 GLN 5 HA 0.08 0.05 0.37 -0.75 4.36 4.11 1stsP1 GLN 5 HB2 0.25 -0.03 0.07 -0.04 2.15 2.40 1stsP1 GLN 5 HB3 0.18 0.00 0.05 -0.04 2.02 2.21 1stsP1 GLN 5 HG2 0.03 0.01 -0.20 -0.04 2.40 2.20 1stsP1 GLN 5 HG3 0.04 -0.00 0.03 -0.04 2.39 2.42 1stsP1 ASN 6 H 0.08 0.28 -0.13 -0.55 8.53 8.22 1stsP1 ASN 6 HD21 -0.01 0.00 -0.08 -0.04 7.03 6.91 1stsP1 ASN 6 HD22 -0.00 -0.04 -0.12 -0.04 7.74 7.54 1stsP1 ASN 6 HA -0.01 0.23 1.13 -0.75 4.76 5.35 1stsP1 ASN 6 HB2 -0.00 -0.04 0.02 -0.04 2.88 2.83 1stsP1 ASN 6 HB3 -0.04 -0.01 -0.03 -0.04 2.79 2.68 1stsP1 THR 7 H -0.07 0.12 0.06 -0.55 8.28 7.85 1stsP1 THR 7 HA -0.19 0.08 0.16 -0.75 4.39 3.68 1stsP1 THR 7 HB -0.12 -0.02 0.01 -0.04 4.32 4.15 1stsP1 THR 7 HG23 -0.20 0.02 -0.14 -0.04 1.22 0.86