============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 2 0.840 59.078 5.581 65.324 -99.200 -91.000 TYR 7 0.840 49.526 -3.830 72.568 -99.200 -91.000 PHE 9 1.000 55.596 -11.505 71.419 -99.200 -91.000 PHE 10 1.000 54.537 -8.420 77.435 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aqcC1 GLY 3 HA2 -0.28 -0.06 0.18 -0.51 4.01 3.34 1aqcC1 GLY 3 HA3 -0.13 -0.03 0.13 -0.51 4.01 3.47 1aqcC1 TYR 4 H 0.03 0.11 0.11 -0.55 8.29 7.99 1aqcC1 TYR 4 HA -0.00 0.23 0.99 -0.75 4.56 5.02 1aqcC1 TYR 4 HB2 -0.00 -0.04 -0.04 -0.04 3.06 2.93 1aqcC1 TYR 4 HB3 0.00 0.04 -0.00 -0.04 2.98 2.98 1aqcC1 TYR 4 HD2 0.00 -0.01 -0.02 -0.04 7.15 7.08 1aqcC1 TYR 4 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.77 1aqcC1 GLU 5 H 0.14 0.19 0.16 -0.55 8.60 8.54 1aqcC1 GLU 5 HA 0.02 0.14 0.77 -0.75 4.29 4.46 1aqcC1 GLU 5 HB2 0.02 0.04 -0.02 -0.04 2.09 2.10 1aqcC1 GLU 5 HB3 0.06 -0.01 0.08 -0.04 1.99 2.08 1aqcC1 GLU 5 HG2 0.04 -0.00 -0.10 -0.04 2.34 2.24 1aqcC1 GLU 5 HG3 0.06 0.04 -0.41 -0.04 2.34 1.99 1aqcC1 ASN 6 H 0.02 0.18 0.12 -0.55 8.53 8.30 1aqcC1 ASN 6 HA 0.07 0.16 0.64 -0.75 4.76 4.87 1aqcC1 ASN 6 HB2 0.05 0.09 0.11 -0.04 2.88 3.08 1aqcC1 ASN 6 HB3 0.07 0.01 0.22 -0.04 2.79 3.05 1aqcC1 ASN 6 HD21 0.07 0.04 -0.01 -0.04 7.03 7.09 1aqcC1 ASN 6 HD22 0.07 0.08 0.03 -0.04 7.74 7.88 1aqcC1 PRO 7 HA 0.13 0.10 0.39 -0.51 4.44 4.55 1aqcC1 PRO 7 HB2 0.14 0.01 0.03 -0.04 2.28 2.42 1aqcC1 PRO 7 HB3 0.12 0.05 0.09 -0.04 2.02 2.23 1aqcC1 PRO 7 HG2 0.07 0.04 0.10 -0.04 2.03 2.19 1aqcC1 PRO 7 HG3 0.08 0.09 0.07 -0.04 2.03 2.22 1aqcC1 PRO 7 HD2 0.08 0.02 0.24 -0.04 3.68 3.98 1aqcC1 PRO 7 HD3 0.07 0.41 0.46 -0.04 3.65 4.55 1aqcC1 THR 8 H 0.19 0.09 -0.21 -0.55 8.28 7.79 1aqcC1 THR 8 HA 0.45 0.11 0.39 -0.75 4.39 4.59 1aqcC1 THR 8 HB 0.20 0.01 -0.06 -0.04 4.32 4.43 1aqcC1 THR 8 HG23 0.41 0.02 -0.05 -0.04 1.22 1.56 1aqcC1 TYR 9 H 0.32 0.08 -0.23 -0.55 8.29 7.91 1aqcC1 TYR 9 HA 0.22 0.04 0.29 -0.75 4.56 4.35 1aqcC1 TYR 9 HB2 0.06 -0.03 0.10 -0.04 3.06 3.14 1aqcC1 TYR 9 HB3 0.08 0.19 0.10 -0.04 2.98 3.31 1aqcC1 TYR 9 HD2 0.04 0.01 -0.06 -0.04 7.15 7.10 1aqcC1 TYR 9 HE2 0.02 0.00 -0.04 -0.04 6.85 6.79 1aqcC1 LYS 10 H 0.13 0.21 -0.47 -0.55 8.42 7.74 1aqcC1 LYS 10 HA -0.37 0.04 0.45 -0.75 4.32 3.69 1aqcC1 LYS 10 HB2 -0.34 -0.02 0.02 -0.04 1.87 1.49 1aqcC1 LYS 10 HB3 -0.08 -0.02 0.06 -0.04 1.79 1.71 1aqcC1 LYS 10 HG2 -0.12 0.29 0.07 -0.04 1.46 1.66 1aqcC1 LYS 10 HG3 -1.11 -0.06 0.03 -0.04 1.46 0.28 1aqcC1 LYS 10 HD2 -0.60 -0.00 0.03 -0.04 1.69 1.07 1aqcC1 LYS 10 HD3 -0.58 -0.04 -0.02 -0.04 1.68 0.99 1aqcC1 LYS 10 HE2 -0.12 -0.04 0.01 -0.04 2.99 2.80 1aqcC1 LYS 10 HE3 -0.08 -0.04 0.01 -0.04 2.99 2.85 1aqcC1 PHE 11 H 0.12 0.38 -0.08 -0.55 8.34 8.21 1aqcC1 PHE 11 HA -0.24 0.10 0.55 -0.75 4.62 4.27 1aqcC1 PHE 11 HB2 -0.74 0.03 0.10 -0.04 3.15 2.50 1aqcC1 PHE 11 HB3 -0.38 -0.02 0.18 -0.04 3.06 2.80 1aqcC1 PHE 11 HD2 -0.07 0.13 0.09 -0.04 7.28 7.38 1aqcC1 PHE 11 HE2 -0.01 0.02 0.00 -0.04 7.38 7.35 1aqcC1 PHE 11 HZ -0.01 -0.02 -0.00 -0.04 7.32 7.25 1aqcC1 PHE 12 H -0.06 0.29 -0.82 -0.55 8.34 7.19 1aqcC1 PHE 12 HA -0.00 0.18 0.59 -0.75 4.62 4.63 1aqcC1 PHE 12 HB2 -0.08 0.10 -0.00 -0.04 3.15 3.13 1aqcC1 PHE 12 HB3 -0.02 -0.05 0.03 -0.04 3.06 2.98 1aqcC1 PHE 12 HD2 0.02 0.03 -0.16 -0.04 7.28 7.13 1aqcC1 PHE 12 HE2 0.06 -0.03 -0.11 -0.04 7.38 7.26 1aqcC1 PHE 12 HZ -0.00 -0.05 -0.07 -0.04 7.32 7.16