============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2otuP1 GLN 1 HA 0.00 -0.07 0.16 -0.75 4.36 3.69 2otuP1 GLN 1 HB2 0.00 0.01 0.04 -0.04 2.15 2.16 2otuP1 GLN 1 HB3 0.00 -0.03 0.07 -0.04 2.02 2.02 2otuP1 GLN 1 HG2 0.00 -0.02 0.02 -0.04 2.40 2.36 2otuP1 GLN 1 HG3 0.00 0.01 -0.02 -0.04 2.39 2.34 2otuP1 GLN 1 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 2otuP1 GLN 1 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 2otuP1 GLN 2 H 0.00 0.03 0.07 -0.55 8.47 8.02 2otuP1 GLN 2 HA 0.00 0.05 0.39 -0.75 4.36 4.04 2otuP1 GLN 2 HB2 0.00 -0.02 0.11 -0.04 2.15 2.19 2otuP1 GLN 2 HB3 0.00 -0.02 -0.04 -0.04 2.02 1.92 2otuP1 GLN 2 HG2 0.00 0.10 -0.13 -0.04 2.40 2.33 2otuP1 GLN 2 HG3 0.00 -0.01 0.06 -0.04 2.39 2.40 2otuP1 GLN 2 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 2otuP1 GLN 2 HE22 0.00 0.04 -0.02 -0.04 7.69 7.67 2otuP1 GLN 3 H 0.00 0.14 0.15 -0.55 8.47 8.21 2otuP1 GLN 3 HA 0.00 0.14 0.79 -0.75 4.36 4.54 2otuP1 GLN 3 HB2 0.00 0.05 0.06 -0.04 2.15 2.22 2otuP1 GLN 3 HB3 0.00 -0.04 0.12 -0.04 2.02 2.05 2otuP1 GLN 3 HG2 0.00 0.15 -0.16 -0.04 2.40 2.35 2otuP1 GLN 3 HG3 0.00 -0.01 0.03 -0.04 2.39 2.38 2otuP1 GLN 3 HE21 0.00 -0.03 -0.00 -0.04 6.97 6.90 2otuP1 GLN 3 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 2otuP1 GLN 4 H 0.00 0.14 0.11 -0.55 8.47 8.17 2otuP1 GLN 4 HA 0.00 0.02 0.42 -0.75 4.36 4.05 2otuP1 GLN 4 HB2 0.00 0.02 0.07 -0.04 2.15 2.19 2otuP1 GLN 4 HB3 0.00 -0.02 0.10 -0.04 2.02 2.05 2otuP1 GLN 4 HG2 0.00 0.02 -0.45 -0.04 2.40 1.93 2otuP1 GLN 4 HG3 0.00 0.01 -0.02 -0.04 2.39 2.34 2otuP1 GLN 4 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 2otuP1 GLN 4 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 2otuP1 GLN 5 H 0.00 0.13 0.20 -0.55 8.47 8.25 2otuP1 GLN 5 HA 0.00 0.13 0.83 -0.75 4.36 4.57 2otuP1 GLN 5 HB2 0.00 -0.04 0.16 -0.04 2.15 2.23 2otuP1 GLN 5 HB3 0.00 0.03 0.03 -0.04 2.02 2.04 2otuP1 GLN 5 HG2 0.00 0.09 0.01 -0.04 2.40 2.46 2otuP1 GLN 5 HG3 0.00 -0.03 0.03 -0.04 2.39 2.35 2otuP1 GLN 5 HE21 0.00 -0.03 -0.06 -0.04 6.97 6.84 2otuP1 GLN 5 HE22 0.00 0.13 -0.16 -0.04 7.69 7.62 2otuP1 GLN 6 H 0.00 0.22 0.18 -0.55 8.47 8.32 2otuP1 GLN 6 HA 0.00 0.20 0.86 -0.75 4.36 4.66 2otuP1 GLN 6 HB2 0.00 -0.00 -0.02 -0.04 2.15 2.08 2otuP1 GLN 6 HB3 0.00 -0.02 0.00 -0.04 2.02 1.96 2otuP1 GLN 6 HG2 0.00 0.04 -0.06 -0.04 2.40 2.33 2otuP1 GLN 6 HG3 0.00 -0.01 -0.38 -0.04 2.39 1.96 2otuP1 GLN 6 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.88 2otuP1 GLN 6 HE22 0.00 0.01 -0.04 -0.04 7.69 7.62 2otuP1 GLN 7 H 0.00 0.25 0.12 -0.55 8.47 8.29 2otuP1 GLN 7 HA 0.00 0.11 0.73 -0.75 4.36 4.45 2otuP1 GLN 7 HB2 0.00 -0.05 -0.12 -0.04 2.15 1.94 2otuP1 GLN 7 HB3 0.00 0.09 -0.15 -0.04 2.02 1.92 2otuP1 GLN 7 HG2 0.00 0.01 0.05 -0.04 2.40 2.41 2otuP1 GLN 7 HG3 0.00 0.08 -0.05 -0.04 2.39 2.38 2otuP1 GLN 7 HE21 0.00 -0.01 -0.06 -0.04 6.97 6.86 2otuP1 GLN 7 HE22 0.00 -0.02 -0.14 -0.04 7.69 7.49 2otuP1 GLN 8 H 0.00 0.15 0.10 -0.55 8.47 8.17 2otuP1 GLN 8 HA 0.00 0.04 0.54 -0.75 4.36 4.19 2otuP1 GLN 8 HB2 0.00 0.01 0.15 -0.04 2.15 2.26 2otuP1 GLN 8 HB3 0.00 0.07 -0.03 -0.04 2.02 2.02 2otuP1 GLN 8 HG2 0.00 -0.01 0.04 -0.04 2.40 2.39 2otuP1 GLN 8 HG3 0.00 0.05 0.05 -0.04 2.39 2.45 2otuP1 GLN 8 HE21 0.00 0.00 0.02 -0.04 6.97 6.95 2otuP1 GLN 8 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 2otuP1 GLN 9 H 0.00 0.10 0.18 -0.55 8.47 8.20 2otuP1 GLN 9 HA 0.00 0.15 0.47 -0.75 4.36 4.23 2otuP1 GLN 9 HB2 0.00 -0.03 0.10 -0.04 2.15 2.18 2otuP1 GLN 9 HB3 0.00 0.00 0.07 -0.04 2.02 2.06 2otuP1 GLN 9 HG2 0.00 0.02 0.11 -0.04 2.40 2.49 2otuP1 GLN 9 HG3 0.00 -0.01 0.05 -0.04 2.39 2.39 2otuP1 GLN 9 HE21 0.00 -0.04 -0.07 -0.04 6.97 6.82 2otuP1 GLN 9 HE22 0.00 0.29 -0.05 -0.04 7.69 7.89 2otuP1 GLN 10 H 0.00 0.06 -0.11 -0.55 8.47 7.87 2otuP1 GLN 10 HA 0.00 0.14 0.85 -0.75 4.36 4.60 2otuP1 GLN 10 HB2 0.00 -0.00 0.00 -0.04 2.15 2.11 2otuP1 GLN 10 HB3 0.00 -0.02 0.10 -0.04 2.02 2.06 2otuP1 GLN 10 HG2 0.00 0.06 -0.29 -0.04 2.40 2.13 2otuP1 GLN 10 HG3 0.00 -0.01 -0.00 -0.04 2.39 2.34 2otuP1 GLN 10 HE21 0.00 0.00 -0.02 -0.04 6.97 6.91 2otuP1 GLN 10 HE22 0.00 0.00 -0.02 -0.04 7.69 7.63 2otuP1 GLY 11 H 0.00 0.13 0.04 -0.55 8.43 8.05 2otuP1 GLY 11 HA2 0.00 0.20 0.56 -0.51 4.01 4.26 2otuP1 GLY 11 HA3 0.00 0.09 0.10 -0.51 4.01 3.69