============================================================================= 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. TRP 2 1.040 24.885 2.255 42.148 -99.200 -91.000 TRP6 2 1.020 26.761 1.123 43.065 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iqgP1 ASN 264 HA 0.04 0.02 0.15 -0.75 4.76 4.22 3iqgP1 ASN 264 HB2 0.09 0.01 -0.01 -0.04 2.88 2.94 3iqgP1 ASN 264 HB3 -0.01 0.01 0.04 -0.04 2.79 2.79 3iqgP1 ASN 264 HD21 -0.55 0.02 0.01 -0.04 7.03 6.47 3iqgP1 ASN 264 HD22 -0.26 -0.06 0.08 -0.04 7.74 7.45 3iqgP1 TRP 265 H 0.04 0.20 0.08 -0.55 7.97 7.74 3iqgP1 TRP 265 HA 0.00 0.16 0.75 -0.75 4.62 4.77 3iqgP1 TRP 265 HB2 0.00 0.01 0.04 -0.04 3.23 3.23 3iqgP1 TRP 265 HB3 0.00 -0.01 0.13 -0.04 3.23 3.31 3iqgP1 TRP 265 HD1 0.00 0.08 -0.38 -0.04 7.22 6.88 3iqgP1 TRP 265 HE1 0.00 0.00 -0.06 -0.04 10.20 10.10 3iqgP1 TRP 265 HE3 0.00 -0.00 0.00 -0.04 7.59 7.55 3iqgP1 TRP 265 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.38 3iqgP1 TRP 265 HZ3 0.00 -0.01 -0.00 -0.04 7.13 7.08 3iqgP1 TRP 265 HH2 0.00 -0.01 -0.00 -0.04 7.19 7.14 3iqgP1 ASN 266 H 0.11 0.17 -0.17 -0.55 8.53 8.10 3iqgP1 ASN 266 HA 0.09 0.12 0.68 -0.75 4.76 4.89 3iqgP1 ASN 266 HB2 0.05 -0.03 0.09 -0.04 2.88 2.95 3iqgP1 ASN 266 HB3 0.04 0.01 0.16 -0.04 2.79 2.96 3iqgP1 ASN 266 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 3iqgP1 ASN 266 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 3iqgP1 ILE 267 H 0.08 0.42 -0.05 -0.55 8.25 8.14 3iqgP1 ILE 267 HA 0.04 0.19 0.51 -0.75 4.18 4.17 3iqgP1 ILE 267 HB 0.05 0.07 -0.03 -0.04 1.89 1.94 3iqgP1 ILE 267 HG12 0.04 -0.02 -0.07 -0.04 1.49 1.40 3iqgP1 ILE 267 HG13 0.08 0.04 -0.46 -0.04 1.21 0.83 3iqgP1 ILE 267 HG23 0.02 -0.01 0.02 -0.04 0.93 0.91 3iqgP1 ILE 267 HD13 0.06 -0.01 -0.02 -0.04 0.88 0.87