============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 2 1.040 71.099 40.200 8.038 -99.200 -91.000 TRP6 2 1.020 68.751 40.229 8.154 -99.200 -91.000 PHE 5 1.000 64.474 48.231 4.360 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bc5T1 ASN 1 HA -0.13 -0.04 0.09 -0.75 4.76 3.93 1bc5T1 ASN 1 HB2 0.09 -0.20 0.19 -0.04 2.88 2.92 1bc5T1 ASN 1 HB3 0.04 -0.01 0.08 -0.04 2.79 2.86 1bc5T1 ASN 1 HD21 -0.01 -0.00 0.01 -0.04 7.03 6.98 1bc5T1 ASN 1 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 1bc5T1 TRP 2 H 0.20 0.14 0.13 -0.55 7.97 7.89 1bc5T1 TRP 2 HA -0.05 0.19 0.90 -0.75 4.62 4.90 1bc5T1 TRP 2 HB2 -0.02 -0.04 0.05 -0.04 3.23 3.18 1bc5T1 TRP 2 HB3 -0.03 0.01 0.00 -0.04 3.23 3.17 1bc5T1 TRP 2 HD1 -0.01 -0.04 -0.11 -0.04 7.22 7.02 1bc5T1 TRP 2 HE1 -0.01 -0.01 -0.07 -0.04 10.20 10.07 1bc5T1 TRP 2 HE3 -0.03 0.00 0.05 -0.04 7.59 7.57 1bc5T1 TRP 2 HZ2 -0.00 -0.02 -0.02 -0.04 7.44 7.36 1bc5T1 TRP 2 HZ3 0.01 -0.02 0.01 -0.04 7.13 7.09 1bc5T1 TRP 2 HH2 0.01 -0.02 -0.00 -0.04 7.19 7.13 1bc5T1 GLU 3 H 0.09 0.28 0.18 -0.55 8.60 8.61 1bc5T1 GLU 3 HA 0.06 0.12 0.76 -0.75 4.29 4.47 1bc5T1 GLU 3 HB2 -0.02 -0.08 0.13 -0.04 2.09 2.08 1bc5T1 GLU 3 HB3 -0.01 0.06 -0.24 -0.04 1.99 1.77 1bc5T1 GLU 3 HG2 -0.11 -0.06 -0.09 -0.04 2.34 2.04 1bc5T1 GLU 3 HG3 -0.14 0.21 -0.19 -0.04 2.34 2.19 1bc5T1 THR 4 H 0.01 0.10 0.15 -0.55 8.28 7.99 1bc5T1 THR 4 HA 0.07 0.07 0.48 -0.75 4.39 4.26 1bc5T1 THR 4 HB 0.03 0.01 0.16 -0.04 4.32 4.48 1bc5T1 THR 4 HG23 0.06 -0.02 -0.07 -0.04 1.22 1.15 1bc5T1 PHE 5 H 0.26 0.12 0.08 -0.55 8.34 8.24 1bc5T1 PHE 5 HA 0.03 0.25 0.64 -0.75 4.62 4.78 1bc5T1 PHE 5 HB2 0.03 -0.02 0.12 -0.04 3.15 3.23 1bc5T1 PHE 5 HB3 0.02 0.02 0.08 -0.04 3.06 3.14 1bc5T1 PHE 5 HD2 0.03 -0.02 0.02 -0.04 7.28 7.28 1bc5T1 PHE 5 HE2 0.05 -0.00 0.00 -0.04 7.38 7.39 1bc5T1 PHE 5 HZ 0.05 -0.00 -0.00 -0.04 7.32 7.32