============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 11 0.840 22.132 -45.202 23.622 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nx5M1 GLU 1 HA 0.00 -0.05 0.22 -0.75 4.29 3.71 2nx5M1 GLU 1 HB2 0.00 -0.06 0.05 -0.04 2.09 2.04 2nx5M1 GLU 1 HB3 0.00 -0.04 0.04 -0.04 1.99 1.95 2nx5M1 GLU 1 HG2 0.00 -0.05 -0.04 -0.04 2.34 2.21 2nx5M1 GLU 1 HG3 0.00 0.25 -0.15 -0.04 2.34 2.40 2nx5M1 PRO 2 HA 0.00 0.08 0.49 -0.51 4.44 4.50 2nx5M1 PRO 2 HB2 0.01 0.07 -0.06 -0.04 2.28 2.26 2nx5M1 PRO 2 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 2nx5M1 PRO 2 HG2 0.00 0.00 -0.01 -0.04 2.03 1.99 2nx5M1 PRO 2 HG3 0.00 0.01 0.04 -0.04 2.03 2.05 2nx5M1 PRO 2 HD2 0.00 0.07 0.11 -0.04 3.68 3.83 2nx5M1 PRO 2 HD3 0.00 0.12 0.15 -0.04 3.65 3.88 2nx5M1 LEU 3 H 0.01 0.06 0.13 -0.55 8.37 8.02 2nx5M1 LEU 3 HA 0.00 0.18 0.60 -0.75 4.35 4.38 2nx5M1 LEU 3 HB2 0.00 0.01 0.09 -0.04 1.64 1.70 2nx5M1 LEU 3 HB3 0.00 -0.08 0.13 -0.04 1.64 1.66 2nx5M1 LEU 3 HG -0.00 0.19 -0.16 -0.04 1.64 1.63 2nx5M1 LEU 3 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.87 2nx5M1 LEU 3 HD23 -0.00 -0.03 -0.15 -0.04 0.89 0.67 2nx5M1 PRO 4 HA 0.00 -0.02 0.51 -0.51 4.44 4.42 2nx5M1 PRO 4 HB2 -0.00 0.04 0.06 -0.04 2.28 2.34 2nx5M1 PRO 4 HB3 -0.00 -0.01 0.06 -0.04 2.02 2.03 2nx5M1 PRO 4 HG2 -0.00 0.00 0.10 -0.04 2.03 2.08 2nx5M1 PRO 4 HG3 0.00 0.09 0.08 -0.04 2.03 2.15 2nx5M1 PRO 4 HD2 -0.00 0.06 0.22 -0.04 3.68 3.91 2nx5M1 PRO 4 HD3 -0.00 0.25 0.32 -0.04 3.65 4.17 2nx5M1 GLN 5 H 0.00 0.03 0.09 -0.55 8.47 8.05 2nx5M1 GLN 5 HA -0.01 0.24 0.87 -0.75 4.36 4.71 2nx5M1 GLN 5 HB2 0.01 -0.10 0.20 -0.04 2.15 2.22 2nx5M1 GLN 5 HB3 -0.00 0.07 0.14 -0.04 2.02 2.18 2nx5M1 GLN 5 HG2 -0.01 0.05 -0.18 -0.04 2.40 2.22 2nx5M1 GLN 5 HG3 0.00 0.19 -0.27 -0.04 2.39 2.27 2nx5M1 GLN 5 HE21 0.03 -0.05 -0.00 -0.04 6.97 6.91 2nx5M1 GLN 5 HE22 0.02 0.13 0.01 -0.04 7.69 7.80 2nx5M1 GLY 6 H 0.00 0.08 0.17 -0.55 8.43 8.14 2nx5M1 GLY 6 HA2 0.00 -0.02 0.36 -0.51 4.01 3.84 2nx5M1 GLY 6 HA3 -0.00 0.23 0.91 -0.51 4.01 4.64 2nx5M1 GLN 7 H 0.00 0.10 0.15 -0.55 8.47 8.18 2nx5M1 GLN 7 HA 0.00 0.05 0.43 -0.75 4.36 4.08 2nx5M1 GLN 7 HB2 -0.00 0.05 0.09 -0.04 2.15 2.25 2nx5M1 GLN 7 HB3 0.00 -0.04 0.18 -0.04 2.02 2.12 2nx5M1 GLN 7 HG2 0.00 0.02 0.07 -0.04 2.40 2.46 2nx5M1 GLN 7 HG3 0.00 -0.05 0.11 -0.04 2.39 2.41 2nx5M1 GLN 7 HE21 0.00 0.02 0.02 -0.04 6.97 6.98 2nx5M1 GLN 7 HE22 0.00 -0.00 0.03 -0.04 7.69 7.68 2nx5M1 LEU 8 H -0.00 0.13 0.14 -0.55 8.37 8.09 2nx5M1 LEU 8 HA -0.01 0.03 0.37 -0.75 4.35 3.99 2nx5M1 LEU 8 HB2 -0.01 0.20 -0.11 -0.04 1.64 1.68 2nx5M1 LEU 8 HB3 -0.02 0.03 0.07 -0.04 1.64 1.68 2nx5M1 LEU 8 HG -0.01 -0.10 -0.14 -0.04 1.64 1.36 2nx5M1 LEU 8 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.84 2nx5M1 LEU 8 HD23 -0.01 0.00 0.03 -0.04 0.89 0.88 2nx5M1 THR 9 H -0.02 0.44 -1.06 -0.55 8.28 7.10 2nx5M1 THR 9 HA -0.06 0.11 0.64 -0.75 4.39 4.32 2nx5M1 THR 9 HB -0.02 0.31 0.02 -0.04 4.32 4.59 2nx5M1 THR 9 HG23 -0.05 -0.05 -0.13 -0.04 1.22 0.96 2nx5M1 ALA 10 H -0.01 -0.09 -0.19 -0.55 8.40 7.57 2nx5M1 ALA 10 HA 0.07 -0.02 0.31 -0.75 4.34 3.94 2nx5M1 ALA 10 HB3 0.04 -0.01 0.01 -0.04 1.41 1.41 2nx5M1 TYR 11 H 0.33 0.01 0.06 -0.55 8.29 8.14 2nx5M1 TYR 11 HA 0.00 0.21 0.23 -0.75 4.56 4.24 2nx5M1 TYR 11 HB2 0.00 -0.04 0.10 -0.04 3.06 3.08 2nx5M1 TYR 11 HB3 0.00 0.02 0.07 -0.04 2.98 3.03 2nx5M1 TYR 11 HD2 0.00 -0.04 0.04 -0.04 7.15 7.11 2nx5M1 TYR 11 HE2 0.00 -0.01 -0.00 -0.04 6.85 6.80