============================================================================= 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. HIS 9 0.900 -1.120 7.285 -3.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pbzB1 CYS 1 H -0.01 0.00 0.12 -0.55 8.50 8.06 1pbzB1 CYS 1 HA -0.02 -0.03 0.20 -0.75 4.58 3.97 1pbzB1 CYS 1 HB2 -0.01 0.03 0.02 -0.04 2.97 2.97 1pbzB1 CYS 1 HB3 -0.01 0.02 0.06 -0.04 2.97 2.99 1pbzB1 GLY 2 H -0.02 0.17 0.13 -0.55 8.43 8.16 1pbzB1 GLY 2 HA2 -0.03 0.15 0.52 -0.51 4.01 4.13 1pbzB1 GLY 2 HA3 -0.01 0.11 0.33 -0.51 4.01 3.93 1pbzB1 ALA 3 H -0.03 0.10 0.01 -0.55 8.40 7.93 1pbzB1 ALA 3 HA -0.04 0.15 0.72 -0.75 4.34 4.42 1pbzB1 ALA 3 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 1pbzB1 GLU 4 H -0.04 0.09 -0.13 -0.55 8.60 7.98 1pbzB1 GLU 4 HA -0.05 0.12 0.60 -0.75 4.29 4.21 1pbzB1 GLU 4 HB2 -0.04 0.02 0.07 -0.04 2.09 2.09 1pbzB1 GLU 4 HB3 -0.04 0.08 0.03 -0.04 1.99 2.01 1pbzB1 GLU 4 HG2 -0.03 -0.06 0.01 -0.04 2.34 2.23 1pbzB1 GLU 4 HG3 -0.02 0.06 0.02 -0.04 2.34 2.36 1pbzB1 ALA 5 H -0.12 0.15 -0.34 -0.55 8.40 7.55 1pbzB1 ALA 5 HA -0.39 0.05 0.49 -0.75 4.34 3.73 1pbzB1 ALA 5 HB3 -0.31 0.06 0.12 -0.04 1.41 1.25 1pbzB1 ALA 6 H -0.17 0.38 -0.23 -0.55 8.40 7.84 1pbzB1 ALA 6 HA -0.06 0.04 0.23 -0.75 4.34 3.79 1pbzB1 ALA 6 HB3 -0.03 0.06 0.20 -0.04 1.41 1.60 1pbzB1 LYS 7 H -0.07 0.47 -0.10 -0.55 8.42 8.17 1pbzB1 LYS 7 HA -0.01 0.03 0.51 -0.75 4.32 4.10 1pbzB1 LYS 7 HB2 -0.03 0.03 0.15 -0.04 1.87 1.98 1pbzB1 LYS 7 HB3 -0.04 0.08 0.17 -0.04 1.79 1.96 1pbzB1 LYS 7 HG2 -0.01 -0.02 0.00 -0.04 1.46 1.39 1pbzB1 LYS 7 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.41 1pbzB1 LYS 7 HD2 -0.02 0.03 -0.12 -0.04 1.69 1.54 1pbzB1 LYS 7 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1pbzB1 LYS 7 HE2 -0.03 0.03 0.08 -0.04 2.99 3.03 1pbzB1 LYS 7 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.93 1pbzB1 ALA 8 H -0.08 0.48 -0.14 -0.55 8.40 8.12 1pbzB1 ALA 8 HA 0.01 -0.01 0.49 -0.75 4.34 4.07 1pbzB1 ALA 8 HB3 -0.04 0.04 0.10 -0.04 1.41 1.48 1pbzB1 HIS 9 H 0.01 0.33 -0.41 -0.55 8.41 7.80 1pbzB1 HIS 9 HA 0.00 -0.01 0.53 -0.75 4.63 4.39 1pbzB1 HIS 9 HB2 0.00 0.09 0.20 -0.04 3.26 3.52 1pbzB1 HIS 9 HB3 0.00 -0.02 0.06 -0.04 3.20 3.19 1pbzB1 HIS 9 HD2 0.00 -0.03 -0.10 -0.04 6.97 6.80 1pbzB1 HIS 9 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 1pbzB1 ALA 10 H 0.09 0.52 0.11 -0.55 8.40 8.57 1pbzB1 ALA 10 HA 0.03 0.04 0.43 -0.75 4.34 4.10 1pbzB1 ALA 10 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 1pbzB1 LYS 11 H 0.03 0.35 -0.31 -0.55 8.42 7.93 1pbzB1 LYS 11 HA 0.01 0.03 0.41 -0.75 4.32 4.02 1pbzB1 LYS 11 HB2 0.01 0.07 0.13 -0.04 1.87 2.04 1pbzB1 LYS 11 HB3 0.02 0.02 0.13 -0.04 1.79 1.91 1pbzB1 LYS 11 HG2 0.01 -0.02 0.00 -0.04 1.46 1.41 1pbzB1 LYS 11 HG3 0.01 -0.01 -0.06 -0.04 1.46 1.36 1pbzB1 LYS 11 HD2 0.01 -0.03 0.13 -0.04 1.69 1.76 1pbzB1 LYS 11 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 1pbzB1 LYS 11 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1pbzB1 LYS 11 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 1pbzB1 ALA 12 H 0.04 0.49 -0.21 -0.55 8.40 8.18 1pbzB1 ALA 12 HA 0.02 -0.04 0.68 -0.75 4.34 4.24 1pbzB1 ALA 12 HB3 0.04 -0.00 0.21 -0.04 1.41 1.61 1pbzB1 ALA 13 H 0.02 0.38 0.02 -0.55 8.40 8.27 1pbzB1 ALA 13 HA 0.00 0.03 0.24 -0.75 4.34 3.86 1pbzB1 ALA 13 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 1pbzB1 GLU 14 H 0.01 0.16 -0.87 -0.55 8.60 7.36 1pbzB1 GLU 14 HA 0.01 0.03 0.66 -0.75 4.29 4.23 1pbzB1 GLU 14 HB2 0.01 -0.02 0.06 -0.04 2.09 2.09 1pbzB1 GLU 14 HB3 0.01 0.06 0.18 -0.04 1.99 2.20 1pbzB1 GLU 14 HG2 0.01 0.03 -0.11 -0.04 2.34 2.22 1pbzB1 GLU 14 HG3 0.01 -0.06 0.00 -0.04 2.34 2.25 1pbzB1 ALA 15 H 0.01 0.35 0.17 -0.55 8.40 8.38 1pbzB1 ALA 15 HA 0.00 0.09 0.75 -0.75 4.34 4.43 1pbzB1 ALA 15 HB3 0.01 -0.03 0.10 -0.04 1.41 1.45 1pbzB1 GLY 16 H 0.01 0.43 0.24 -0.55 8.43 8.56 1pbzB1 GLY 16 HA2 0.01 0.03 0.56 -0.51 4.01 4.10 1pbzB1 GLY 16 HA3 0.01 -0.21 0.42 -0.51 4.01 3.73 1pbzB1 CYS 17 H 0.00 -0.00 -0.09 -0.55 8.50 7.86 1pbzB1 CYS 17 HA -0.00 0.23 -0.36 -0.75 4.58 3.69 1pbzB1 CYS 17 HB2 -0.01 0.01 0.04 -0.04 2.97 2.98 1pbzB1 CYS 17 HB3 -0.00 0.21 -0.12 -0.04 2.97 3.02