============================================================================= 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 5 0.840 -6.176 -0.069 3.970 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1djfA1 GLN 1 HA 0.02 -0.08 0.19 -0.75 4.36 3.74 1djfA1 GLN 1 HB2 0.01 0.01 0.04 -0.04 2.15 2.18 1djfA1 GLN 1 HB3 0.02 -0.03 -0.11 -0.04 2.02 1.86 1djfA1 GLN 1 HG2 0.02 0.00 -0.00 -0.04 2.40 2.38 1djfA1 GLN 1 HG3 0.03 -0.04 0.03 -0.04 2.39 2.38 1djfA1 GLN 1 HE21 0.01 -0.00 0.01 -0.04 6.97 6.95 1djfA1 GLN 1 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1djfA1 ALA 2 H 0.04 0.09 -0.01 -0.55 8.40 7.97 1djfA1 ALA 2 HA 0.00 0.21 0.69 -0.75 4.34 4.48 1djfA1 ALA 2 HB3 0.02 0.03 -0.01 -0.04 1.41 1.41 1djfA1 PRO 3 HA -0.03 0.10 0.50 -0.51 4.44 4.49 1djfA1 PRO 3 HB2 -0.28 -0.07 0.23 -0.04 2.28 2.13 1djfA1 PRO 3 HB3 -0.11 0.08 0.11 -0.04 2.02 2.06 1djfA1 PRO 3 HG2 -0.08 0.04 0.06 -0.04 2.03 2.00 1djfA1 PRO 3 HG3 -0.05 0.10 0.04 -0.04 2.03 2.07 1djfA1 PRO 3 HD2 -0.03 0.17 0.08 -0.04 3.68 3.87 1djfA1 PRO 3 HD3 -0.01 0.18 -0.05 -0.04 3.65 3.73 1djfA1 ALA 4 H 0.04 0.67 -0.04 -0.55 8.40 8.53 1djfA1 ALA 4 HA -0.04 0.10 0.38 -0.75 4.34 4.03 1djfA1 ALA 4 HB3 0.04 0.03 0.09 -0.04 1.41 1.54 1djfA1 TYR 5 H 0.23 0.16 -0.03 -0.55 8.29 8.10 1djfA1 TYR 5 HA 0.00 0.09 0.41 -0.75 4.56 4.31 1djfA1 TYR 5 HB2 0.00 0.06 0.07 -0.04 3.06 3.15 1djfA1 TYR 5 HB3 0.00 0.03 0.12 -0.04 2.98 3.10 1djfA1 TYR 5 HD2 0.00 0.01 -0.07 -0.04 7.15 7.05 1djfA1 TYR 5 HE2 0.00 0.04 -0.02 -0.04 6.85 6.83 1djfA1 LYS 6 H -1.08 0.07 -0.48 -0.55 8.42 6.38 1djfA1 LYS 6 HA -0.30 0.06 0.41 -0.75 4.32 3.74 1djfA1 LYS 6 HB2 -0.90 -0.10 0.11 -0.04 1.87 0.95 1djfA1 LYS 6 HB3 -0.31 0.14 0.07 -0.04 1.79 1.64 1djfA1 LYS 6 HG2 -0.15 0.00 0.03 -0.04 1.46 1.30 1djfA1 LYS 6 HG3 -0.21 -0.01 0.04 -0.04 1.46 1.23 1djfA1 LYS 6 HD2 -0.14 0.03 0.00 -0.04 1.69 1.54 1djfA1 LYS 6 HD3 -0.08 0.02 0.00 -0.04 1.68 1.58 1djfA1 LYS 6 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 1djfA1 LYS 6 HE3 -0.24 -0.07 0.05 -0.04 2.99 2.68 1djfA1 LYS 7 H -0.19 0.38 -0.16 -0.55 8.42 7.89 1djfA1 LYS 7 HA -0.07 0.04 0.43 -0.75 4.32 3.97 1djfA1 LYS 7 HB2 -0.08 0.05 0.15 -0.04 1.87 1.96 1djfA1 LYS 7 HB3 -0.05 0.09 0.12 -0.04 1.79 1.91 1djfA1 LYS 7 HG2 -0.03 -0.03 0.03 -0.04 1.46 1.39 1djfA1 LYS 7 HG3 -0.04 -0.00 0.04 -0.04 1.46 1.42 1djfA1 LYS 7 HD2 -0.03 -0.00 -0.00 -0.04 1.69 1.62 1djfA1 LYS 7 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.59 1djfA1 LYS 7 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1djfA1 LYS 7 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1djfA1 ALA 8 H -0.04 0.41 -0.22 -0.55 8.40 8.00 1djfA1 ALA 8 HA -0.00 0.03 0.42 -0.75 4.34 4.04 1djfA1 ALA 8 HB3 0.03 0.04 0.11 -0.04 1.41 1.55 1djfA1 ALA 9 H -0.01 0.49 -0.18 -0.55 8.40 8.15 1djfA1 ALA 9 HA 0.02 0.03 0.42 -0.75 4.34 4.05 1djfA1 ALA 9 HB3 0.02 0.03 0.11 -0.04 1.41 1.54 1djfA1 LYS 10 H -0.03 0.45 -0.21 -0.55 8.42 8.07 1djfA1 LYS 10 HA -0.01 0.03 0.41 -0.75 4.32 4.00 1djfA1 LYS 10 HB2 -0.04 0.15 0.19 -0.04 1.87 2.12 1djfA1 LYS 10 HB3 -0.02 0.06 0.05 -0.04 1.79 1.83 1djfA1 LYS 10 HG2 -0.01 -0.02 0.10 -0.04 1.46 1.48 1djfA1 LYS 10 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.41 1djfA1 LYS 10 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 1djfA1 LYS 10 HD3 -0.02 -0.00 -0.07 -0.04 1.68 1.55 1djfA1 LYS 10 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1djfA1 LYS 10 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1djfA1 LYS 11 H -0.01 0.39 -0.32 -0.55 8.42 7.93 1djfA1 LYS 11 HA -0.01 0.02 0.52 -0.75 4.32 4.09 1djfA1 LYS 11 HB2 -0.01 0.11 0.16 -0.04 1.87 2.09 1djfA1 LYS 11 HB3 -0.00 0.11 0.13 -0.04 1.79 1.98 1djfA1 LYS 11 HG2 -0.00 -0.04 0.00 -0.04 1.46 1.38 1djfA1 LYS 11 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 1djfA1 LYS 11 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 1djfA1 LYS 11 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 1djfA1 LYS 11 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.94 1djfA1 LYS 11 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 1djfA1 LEU 12 H 0.00 0.46 -0.13 -0.55 8.37 8.16 1djfA1 LEU 12 HA 0.00 0.00 0.40 -0.75 4.35 4.00 1djfA1 LEU 12 HB2 0.01 0.09 0.15 -0.04 1.64 1.85 1djfA1 LEU 12 HB3 0.01 0.07 0.06 -0.04 1.64 1.74 1djfA1 LEU 12 HG 0.01 0.02 0.07 -0.04 1.64 1.69 1djfA1 LEU 12 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 1djfA1 LEU 12 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1djfA1 ALA 13 H 0.00 0.27 -0.43 -0.55 8.40 7.69 1djfA1 ALA 13 HA 0.00 0.07 0.53 -0.75 4.34 4.19 1djfA1 ALA 13 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 1djfA1 GLU 14 H -0.00 0.24 -0.16 -0.55 8.60 8.14 1djfA1 GLU 14 HA -0.00 0.09 0.65 -0.75 4.29 4.28 1djfA1 GLU 14 HB2 -0.00 -0.02 0.21 -0.04 2.09 2.24 1djfA1 GLU 14 HB3 -0.00 -0.05 0.03 -0.04 1.99 1.93 1djfA1 GLU 14 HG2 -0.00 -0.02 -0.03 -0.04 2.34 2.24 1djfA1 GLU 14 HG3 -0.01 0.17 0.10 -0.04 2.34 2.57 1djfA1 SER 15 H -0.00 0.40 0.08 -0.55 8.46 8.39 1djfA1 SER 15 HA -0.00 0.09 0.43 -0.75 4.49 4.26 1djfA1 SER 15 HB2 -0.00 0.08 0.10 -0.04 3.95 4.08 1djfA1 SER 15 HB3 -0.00 -0.06 0.06 -0.04 3.93 3.89