============================================================================= 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 5 1.040 179.439 -13.987 -0.004 -99.200 -91.000 TRP6 5 1.020 178.641 -12.902 -1.943 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zubB1 GLU 943 H -0.05 0.18 0.01 -0.55 8.60 8.19 1zubB1 GLU 943 HA -0.05 -0.08 0.23 -0.75 4.29 3.63 1zubB1 GLU 943 HB2 -0.03 -0.03 0.07 -0.04 2.09 2.06 1zubB1 GLU 943 HB3 -0.04 -0.03 0.13 -0.04 1.99 2.01 1zubB1 GLU 943 HG2 -0.03 -0.03 -0.04 -0.04 2.34 2.19 1zubB1 GLU 943 HG3 -0.04 0.12 -0.09 -0.04 2.34 2.28 1zubB1 GLU 944 H -0.09 0.10 0.08 -0.55 8.60 8.15 1zubB1 GLU 944 HA -0.14 0.19 0.79 -0.75 4.29 4.38 1zubB1 GLU 944 HB2 -0.32 -0.08 0.10 -0.04 2.09 1.75 1zubB1 GLU 944 HB3 -0.23 0.02 0.01 -0.04 1.99 1.76 1zubB1 GLU 944 HG2 -0.13 0.01 -0.13 -0.04 2.34 2.05 1zubB1 GLU 944 HG3 -0.26 0.01 -0.18 -0.04 2.34 1.88 1zubB1 GLY 945 H -0.18 0.06 0.14 -0.55 8.43 7.91 1zubB1 GLY 945 HA2 -0.07 0.23 0.90 -0.51 4.01 4.56 1zubB1 GLY 945 HA3 -0.07 0.03 0.29 -0.51 4.01 3.75 1zubB1 ILE 946 H -0.13 0.13 0.22 -0.55 8.25 7.93 1zubB1 ILE 946 HA -0.04 0.18 0.72 -0.75 4.18 4.29 1zubB1 ILE 946 HB 0.01 -0.01 -0.15 -0.04 1.89 1.70 1zubB1 ILE 946 HG12 -0.01 0.22 -0.36 -0.04 1.49 1.30 1zubB1 ILE 946 HG13 -0.03 -0.15 -0.37 -0.04 1.21 0.62 1zubB1 ILE 946 HG23 0.05 0.01 0.05 -0.04 0.93 1.00 1zubB1 ILE 946 HD13 0.00 0.01 -0.08 -0.04 0.88 0.78 1zubB1 TRP 947 H 0.17 0.20 0.12 -0.55 7.97 7.92 1zubB1 TRP 947 HA 0.00 0.10 0.85 -0.75 4.62 4.82 1zubB1 TRP 947 HB2 0.00 -0.02 0.14 -0.04 3.23 3.31 1zubB1 TRP 947 HB3 0.00 0.06 0.02 -0.04 3.23 3.27 1zubB1 TRP 947 HD1 0.00 0.00 -0.02 -0.04 7.22 7.16 1zubB1 TRP 947 HE1 0.00 0.00 -0.03 -0.04 10.20 10.14 1zubB1 TRP 947 HE3 0.00 -0.08 0.13 -0.04 7.59 7.60 1zubB1 TRP 947 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.39 1zubB1 TRP 947 HZ3 0.00 0.01 0.04 -0.04 7.13 7.13 1zubB1 TRP 947 HH2 0.00 -0.00 0.01 -0.04 7.19 7.15 1zubB1 ALA 948 H 0.52 0.16 0.08 -0.55 8.40 8.61 1zubB1 ALA 948 HA 0.15 0.22 0.57 -0.75 4.34 4.53 1zubB1 ALA 948 HB3 0.10 0.03 -0.09 -0.04 1.41 1.40