============================================================================= 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 4 0.840 59.875 1.934 -0.363 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bp5P1 VAL 0 HA -0.03 -0.01 0.17 -0.75 4.13 3.51 2bp5P1 VAL 0 HB -0.02 -0.02 0.01 -0.04 2.12 2.04 2bp5P1 VAL 0 HG13 -0.03 0.00 -0.02 -0.04 0.97 0.88 2bp5P1 VAL 0 HG23 -0.02 -0.00 0.04 -0.04 0.95 0.93 2bp5P1 GLU 1 H -0.05 0.17 0.06 -0.55 8.60 8.24 2bp5P1 GLU 1 HA -0.13 0.23 0.80 -0.75 4.29 4.44 2bp5P1 GLU 1 HB2 -0.07 -0.02 0.10 -0.04 2.09 2.06 2bp5P1 GLU 1 HB3 -0.10 0.00 0.11 -0.04 1.99 1.96 2bp5P1 GLU 1 HG2 -0.05 0.06 -0.22 -0.04 2.34 2.09 2bp5P1 GLU 1 HG3 -0.04 -0.08 -0.26 -0.04 2.34 1.92 2bp5P1 ASP 2 H -0.07 0.14 -0.08 -0.55 8.40 7.84 2bp5P1 ASP 2 HA -0.05 0.07 0.80 -0.75 4.63 4.69 2bp5P1 ASP 2 HB2 -0.02 -0.00 0.06 -0.04 2.71 2.70 2bp5P1 ASP 2 HB3 0.01 0.10 -0.10 -0.04 2.70 2.67 2bp5P1 TYR 3 H 0.06 0.12 0.14 -0.55 8.29 8.05 2bp5P1 TYR 3 HA 0.00 0.06 0.56 -0.75 4.56 4.43 2bp5P1 TYR 3 HB2 0.00 -0.04 0.13 -0.04 3.06 3.10 2bp5P1 TYR 3 HB3 0.00 0.04 -0.08 -0.04 2.98 2.90 2bp5P1 TYR 3 HD2 0.00 0.01 0.05 -0.04 7.15 7.16 2bp5P1 TYR 3 HE2 0.00 -0.01 0.00 -0.04 6.85 6.81 2bp5P1 GLU 4 H 0.10 0.16 0.17 -0.55 8.60 8.49 2bp5P1 GLU 4 HA 0.05 0.08 0.75 -0.75 4.29 4.42 2bp5P1 GLU 4 HB2 0.04 -0.00 0.07 -0.04 2.09 2.16 2bp5P1 GLU 4 HB3 0.03 0.05 0.02 -0.04 1.99 2.06 2bp5P1 GLU 4 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 2bp5P1 GLU 4 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 2bp5P1 GLN 5 H 0.04 0.10 0.10 -0.55 8.47 8.16 2bp5P1 GLN 5 HA 0.03 0.04 0.54 -0.75 4.36 4.21 2bp5P1 GLN 5 HB2 0.02 0.01 0.08 -0.04 2.15 2.22 2bp5P1 GLN 5 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 2bp5P1 GLN 5 HG2 0.01 0.00 -0.07 -0.04 2.40 2.30 2bp5P1 GLN 5 HG3 0.00 -0.03 0.06 -0.04 2.39 2.39 2bp5P1 GLN 5 HE21 -0.00 0.00 -0.00 -0.04 6.97 6.92 2bp5P1 GLN 5 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.63 2bp5P1 GLY 6 H 0.01 0.04 0.13 -0.55 8.43 8.06 2bp5P1 GLY 6 HA2 0.01 -0.04 0.39 -0.51 4.01 3.86 2bp5P1 GLY 6 HA3 0.01 0.09 0.35 -0.51 4.01 3.95 2bp5P1 LEU 7 H 0.01 0.14 0.17 -0.55 8.37 8.14 2bp5P1 LEU 7 HA 0.02 0.13 0.71 -0.75 4.35 4.45 2bp5P1 LEU 7 HB2 0.01 0.04 0.03 -0.04 1.64 1.67 2bp5P1 LEU 7 HB3 0.01 0.00 0.04 -0.04 1.64 1.65 2bp5P1 LEU 7 HG 0.01 -0.10 0.05 -0.04 1.64 1.55 2bp5P1 LEU 7 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 2bp5P1 LEU 7 HD23 0.02 0.04 -0.29 -0.04 0.89 0.62 2bp5P1 SER 8 H 0.01 0.05 0.08 -0.55 8.46 8.05 2bp5P1 SER 8 HA 0.01 0.25 0.93 -0.75 4.49 4.92 2bp5P1 SER 8 HB2 0.01 -0.11 0.14 -0.04 3.95 3.94 2bp5P1 SER 8 HB3 0.01 0.02 -0.01 -0.04 3.93 3.90 2bp5P1 GLY 9 H 0.01 0.06 0.05 -0.55 8.43 8.00 2bp5P1 GLY 9 HA2 0.00 0.11 0.13 -0.51 4.01 3.75 2bp5P1 GLY 9 HA3 0.00 0.15 0.32 -0.51 4.01 3.98