============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 3 1.000 29.088 34.206 2.031 -99.200 -91.000 HIS 5 0.900 33.613 38.053 -7.130 -99.200 -91.000 TRP 6 1.040 27.951 37.359 -5.096 -99.200 -91.000 TRP6 6 1.020 27.068 39.181 -6.312 -99.200 -91.000 TRP 7 1.040 31.205 38.697 4.097 -99.200 -91.000 TRP6 7 1.020 29.000 39.070 4.888 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jzqP1 GLU 1 HA -0.17 -0.07 0.18 -0.75 4.29 3.48 3jzqP1 GLU 1 HB2 -0.68 0.02 -0.06 -0.04 2.09 1.33 3jzqP1 GLU 1 HB3 -0.70 -0.11 0.03 -0.04 1.99 1.17 3jzqP1 GLU 1 HG2 -0.41 0.01 0.02 -0.04 2.34 1.92 3jzqP1 GLU 1 HG3 -1.08 0.03 -0.03 -0.04 2.34 1.22 3jzqP1 THR 2 H -0.01 0.03 0.11 -0.55 8.28 7.86 3jzqP1 THR 2 HA 0.20 0.24 0.60 -0.75 4.39 4.67 3jzqP1 THR 2 HB 0.16 -0.05 0.18 -0.04 4.32 4.57 3jzqP1 THR 2 HG23 0.06 0.04 0.04 -0.04 1.22 1.33 3jzqP1 PHE 3 H 0.34 0.18 0.18 -0.55 8.34 8.49 3jzqP1 PHE 3 HA 0.33 0.15 0.43 -0.75 4.62 4.78 3jzqP1 PHE 3 HB2 0.09 0.07 0.14 -0.04 3.15 3.42 3jzqP1 PHE 3 HB3 0.08 -0.05 0.15 -0.04 3.06 3.20 3jzqP1 PHE 3 HD2 0.05 -0.00 -0.06 -0.04 7.28 7.23 3jzqP1 PHE 3 HE2 -0.16 0.03 -0.03 -0.04 7.38 7.18 3jzqP1 PHE 3 HZ -0.99 0.04 -0.02 -0.04 7.32 6.30 3jzqP1 GLU 4 H 0.24 0.08 -0.08 -0.55 8.60 8.30 3jzqP1 GLU 4 HA 0.01 0.10 0.41 -0.75 4.29 4.06 3jzqP1 GLU 4 HB2 0.16 0.03 0.09 -0.04 2.09 2.33 3jzqP1 GLU 4 HB3 0.12 -0.05 0.06 -0.04 1.99 2.08 3jzqP1 GLU 4 HG2 0.09 0.02 0.03 -0.04 2.34 2.44 3jzqP1 GLU 4 HG3 0.08 0.03 -0.01 -0.04 2.34 2.40 3jzqP1 HIS 5 H 0.16 0.01 -0.37 -0.55 8.41 7.67 3jzqP1 HIS 5 HA -0.06 0.07 0.30 -0.75 4.63 4.18 3jzqP1 HIS 5 HB2 -0.09 -0.08 0.09 -0.04 3.26 3.13 3jzqP1 HIS 5 HB3 -0.20 0.13 0.09 -0.04 3.20 3.17 3jzqP1 HIS 5 HD2 -0.89 0.04 -0.31 -0.04 6.97 5.77 3jzqP1 HIS 5 HE1 -0.16 0.00 -0.02 -0.04 7.75 7.53 3jzqP1 TRP 6 H 0.25 0.40 -0.16 -0.55 7.97 7.92 3jzqP1 TRP 6 HA 0.04 0.05 0.41 -0.75 4.62 4.36 3jzqP1 TRP 6 HB2 -0.03 0.04 0.13 -0.04 3.23 3.33 3jzqP1 TRP 6 HB3 0.02 -0.02 -0.04 -0.04 3.23 3.14 3jzqP1 TRP 6 HD1 0.09 0.15 -0.31 -0.04 7.22 7.11 3jzqP1 TRP 6 HE1 0.04 0.18 -0.09 -0.04 10.20 10.29 3jzqP1 TRP 6 HE3 0.03 -0.01 -0.00 -0.04 7.59 7.57 3jzqP1 TRP 6 HZ2 0.02 0.04 -0.02 -0.04 7.44 7.44 3jzqP1 TRP 6 HZ3 0.03 -0.01 -0.02 -0.04 7.13 7.09 3jzqP1 TRP 6 HH2 0.02 -0.02 -0.01 -0.04 7.19 7.14 3jzqP1 TRP 7 H 0.04 0.63 -0.05 -0.55 7.97 8.04 3jzqP1 TRP 7 HA -0.10 0.03 0.39 -0.75 4.62 4.19 3jzqP1 TRP 7 HB2 -1.02 -0.00 0.10 -0.04 3.23 2.26 3jzqP1 TRP 7 HB3 -0.38 -0.00 0.09 -0.04 3.23 2.89 3jzqP1 TRP 7 HD1 -0.03 0.02 -0.21 -0.04 7.22 6.96 3jzqP1 TRP 7 HE1 0.04 -0.00 -0.04 -0.04 10.20 10.16 3jzqP1 TRP 7 HE3 -0.03 -0.00 -0.00 -0.04 7.59 7.51 3jzqP1 TRP 7 HZ2 0.06 -0.00 -0.01 -0.04 7.44 7.45 3jzqP1 TRP 7 HZ3 0.12 -0.01 -0.01 -0.04 7.13 7.19 3jzqP1 TRP 7 HH2 0.07 -0.01 -0.00 -0.04 7.19 7.21 3jzqP1 SER 8 H 0.06 0.66 -0.07 -0.55 8.46 8.56 3jzqP1 SER 8 HA 0.04 0.01 0.36 -0.75 4.49 4.15 3jzqP1 SER 8 HB2 -0.01 -0.06 0.09 -0.04 3.95 3.93 3jzqP1 SER 8 HB3 0.05 -0.06 0.11 -0.04 3.93 3.99 3jzqP1 GLN 9 H -0.11 0.28 -0.66 -0.55 8.47 7.44 3jzqP1 GLN 9 HA -0.12 0.20 0.89 -0.75 4.36 4.58 3jzqP1 GLN 9 HB2 -0.14 0.08 0.06 -0.04 2.15 2.12 3jzqP1 GLN 9 HB3 -0.13 -0.12 0.13 -0.04 2.02 1.86 3jzqP1 GLN 9 HG2 -0.18 0.01 -0.27 -0.04 2.40 1.93 3jzqP1 GLN 9 HG3 -0.30 0.26 -0.04 -0.04 2.39 2.27 3jzqP1 GLN 9 HE21 -0.53 -0.08 -0.03 -0.04 6.97 6.30 3jzqP1 GLN 9 HE22 -1.06 0.16 -0.03 -0.04 7.69 6.72 3jzqP1 LEU 10 H -0.27 0.45 -0.20 -0.55 8.37 7.81 3jzqP1 LEU 10 HA -0.15 -0.03 0.49 -0.75 4.35 3.90 3jzqP1 LEU 10 HB2 -0.55 0.10 0.12 -0.04 1.64 1.26 3jzqP1 LEU 10 HB3 -0.36 -0.07 -0.00 -0.04 1.64 1.17 3jzqP1 LEU 10 HG -0.48 0.13 0.16 -0.04 1.64 1.41 3jzqP1 LEU 10 HD13 -1.29 -0.02 0.04 -0.04 0.93 -0.39 3jzqP1 LEU 10 HD23 -0.16 -0.02 0.02 -0.04 0.89 0.69 3jzqP1 LEU 11 H -0.10 0.08 0.18 -0.55 8.37 7.98 3jzqP1 LEU 11 HA -0.07 -0.03 0.33 -0.75 4.35 3.83 3jzqP1 LEU 11 HB2 -0.10 0.31 0.16 -0.04 1.64 1.96 3jzqP1 LEU 11 HB3 -0.07 -0.06 0.22 -0.04 1.64 1.69 3jzqP1 LEU 11 HG -0.14 -0.08 -0.29 -0.04 1.64 1.09 3jzqP1 LEU 11 HD13 -0.08 -0.00 -0.04 -0.04 0.93 0.77 3jzqP1 LEU 11 HD23 -0.06 -0.01 0.03 -0.04 0.89 0.80 3jzqP1 SER 12 H -0.07 0.23 -0.20 -0.55 8.46 7.87 3jzqP1 SER 12 HA -0.05 0.18 0.62 -0.75 4.49 4.50 3jzqP1 SER 12 HB2 -0.08 0.28 0.05 -0.04 3.95 4.16 3jzqP1 SER 12 HB3 -0.06 -0.08 0.05 -0.04 3.93 3.80