============================================================================= 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 28 0.900 22.756 21.586 44.078 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1coiA1 GLU 1 HA -0.00 -0.01 0.22 -0.75 4.29 3.75 1coiA1 GLU 1 HB2 -0.00 -0.01 0.02 -0.04 2.09 2.06 1coiA1 GLU 1 HB3 -0.00 0.01 -0.10 -0.04 1.99 1.86 1coiA1 GLU 1 HG2 -0.00 0.01 0.04 -0.04 2.34 2.34 1coiA1 GLU 1 HG3 -0.00 0.01 0.05 -0.04 2.34 2.36 1coiA1 VAL 2 H -0.00 0.23 0.12 -0.55 8.24 8.05 1coiA1 VAL 2 HA -0.00 0.11 0.62 -0.75 4.13 4.11 1coiA1 VAL 2 HB -0.00 0.00 0.15 -0.04 2.12 2.24 1coiA1 VAL 2 HG13 -0.00 0.01 -0.02 -0.04 0.97 0.92 1coiA1 VAL 2 HG23 -0.00 0.03 0.06 -0.04 0.95 1.00 1coiA1 GLU 3 H -0.00 0.19 -0.03 -0.55 8.60 8.22 1coiA1 GLU 3 HA -0.00 0.08 0.32 -0.75 4.29 3.94 1coiA1 GLU 3 HB2 -0.00 0.04 0.09 -0.04 2.09 2.18 1coiA1 GLU 3 HB3 -0.00 0.02 0.07 -0.04 1.99 2.03 1coiA1 GLU 3 HG2 -0.00 0.01 -0.33 -0.04 2.34 1.98 1coiA1 GLU 3 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.33 1coiA1 ALA 4 H -0.00 0.12 -0.41 -0.55 8.40 7.56 1coiA1 ALA 4 HA -0.00 0.05 0.46 -0.75 4.34 4.10 1coiA1 ALA 4 HB3 -0.00 0.05 0.07 -0.04 1.41 1.49 1coiA1 LEU 5 H -0.00 0.56 -0.12 -0.55 8.37 8.27 1coiA1 LEU 5 HA -0.00 0.00 0.43 -0.75 4.35 4.03 1coiA1 LEU 5 HB2 -0.00 0.14 0.23 -0.04 1.64 1.97 1coiA1 LEU 5 HB3 -0.00 -0.05 -0.02 -0.04 1.64 1.53 1coiA1 LEU 5 HG -0.00 0.06 0.06 -0.04 1.64 1.72 1coiA1 LEU 5 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.86 1coiA1 LEU 5 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.86 1coiA1 GLU 6 H -0.00 0.48 -0.25 -0.55 8.60 8.28 1coiA1 GLU 6 HA -0.00 0.01 0.46 -0.75 4.29 4.01 1coiA1 GLU 6 HB2 -0.00 0.19 0.18 -0.04 2.09 2.42 1coiA1 GLU 6 HB3 -0.00 -0.04 0.00 -0.04 1.99 1.91 1coiA1 GLU 6 HG2 -0.00 0.14 0.03 -0.04 2.34 2.47 1coiA1 GLU 6 HG3 -0.00 -0.07 -0.05 -0.04 2.34 2.17 1coiA1 LYS 7 H -0.00 0.48 -0.10 -0.55 8.42 8.25 1coiA1 LYS 7 HA -0.00 0.03 0.56 -0.75 4.32 4.16 1coiA1 LYS 7 HB2 -0.00 0.12 0.19 -0.04 1.87 2.14 1coiA1 LYS 7 HB3 -0.00 -0.03 0.04 -0.04 1.79 1.76 1coiA1 LYS 7 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.44 1coiA1 LYS 7 HG3 -0.00 -0.00 0.06 -0.04 1.46 1.48 1coiA1 LYS 7 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 1coiA1 LYS 7 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 1coiA1 LYS 7 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1coiA1 LYS 7 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.95 1coiA1 LYS 8 H -0.00 0.48 -0.10 -0.55 8.42 8.25 1coiA1 LYS 8 HA -0.00 0.02 0.45 -0.75 4.32 4.03 1coiA1 LYS 8 HB2 -0.00 0.11 0.15 -0.04 1.87 2.09 1coiA1 LYS 8 HB3 -0.00 -0.04 -0.04 -0.04 1.79 1.67 1coiA1 LYS 8 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.42 1coiA1 LYS 8 HG3 -0.00 0.10 0.06 -0.04 1.46 1.59 1coiA1 LYS 8 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.62 1coiA1 LYS 8 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1coiA1 LYS 8 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1coiA1 LYS 8 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1coiA1 VAL 9 H -0.00 0.63 -0.12 -0.55 8.24 8.20 1coiA1 VAL 9 HA -0.00 0.04 0.69 -0.75 4.13 4.10 1coiA1 VAL 9 HB -0.00 0.10 0.18 -0.04 2.12 2.36 1coiA1 VAL 9 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.84 1coiA1 VAL 9 HG23 -0.00 0.02 0.06 -0.04 0.95 0.99 1coiA1 ALA 10 H -0.00 0.56 -0.10 -0.55 8.40 8.31 1coiA1 ALA 10 HA -0.00 0.02 0.43 -0.75 4.34 4.03 1coiA1 ALA 10 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1coiA1 ALA 11 H -0.00 0.48 -0.18 -0.55 8.40 8.15 1coiA1 ALA 11 HA -0.00 0.02 0.53 -0.75 4.34 4.14 1coiA1 ALA 11 HB3 -0.00 0.04 0.13 -0.04 1.41 1.54 1coiA1 LEU 12 H -0.00 0.51 -0.14 -0.55 8.37 8.19 1coiA1 LEU 12 HA -0.00 -0.01 0.43 -0.75 4.35 4.01 1coiA1 LEU 12 HB2 -0.00 0.13 0.23 -0.04 1.64 1.97 1coiA1 LEU 12 HB3 -0.00 -0.05 0.00 -0.04 1.64 1.55 1coiA1 LEU 12 HG -0.00 0.10 0.12 -0.04 1.64 1.82 1coiA1 LEU 12 HD13 -0.00 -0.02 0.00 -0.04 0.93 0.88 1coiA1 LEU 12 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.86 1coiA1 GLU 13 H -0.00 0.60 -0.12 -0.55 8.60 8.54 1coiA1 GLU 13 HA -0.00 -0.00 0.45 -0.75 4.29 3.99 1coiA1 GLU 13 HB2 -0.00 0.12 0.15 -0.04 2.09 2.32 1coiA1 GLU 13 HB3 -0.00 -0.04 0.03 -0.04 1.99 1.93 1coiA1 GLU 13 HG2 -0.00 -0.05 0.05 -0.04 2.34 2.29 1coiA1 GLU 13 HG3 -0.00 0.24 0.12 -0.04 2.34 2.65 1coiA1 SER 14 H -0.00 0.44 -0.30 -0.55 8.46 8.05 1coiA1 SER 14 HA 0.00 0.01 0.49 -0.75 4.49 4.23 1coiA1 SER 14 HB2 0.00 0.09 0.19 -0.04 3.95 4.18 1coiA1 SER 14 HB3 0.00 0.15 0.24 -0.04 3.93 4.28 1coiA1 LYS 15 H -0.00 0.59 0.00 -0.55 8.42 8.46 1coiA1 LYS 15 HA 0.00 0.01 0.42 -0.75 4.32 4.00 1coiA1 LYS 15 HB2 -0.00 0.09 0.16 -0.04 1.87 2.08 1coiA1 LYS 15 HB3 -0.00 -0.05 0.01 -0.04 1.79 1.71 1coiA1 LYS 15 HG2 0.00 -0.05 0.04 -0.04 1.46 1.41 1coiA1 LYS 15 HG3 -0.00 0.21 0.08 -0.04 1.46 1.71 1coiA1 LYS 15 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.60 1coiA1 LYS 15 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.61 1coiA1 LYS 15 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.90 1coiA1 LYS 15 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1coiA1 VAL 16 H -0.00 0.69 -0.08 -0.55 8.24 8.30 1coiA1 VAL 16 HA -0.00 0.01 0.63 -0.75 4.13 4.01 1coiA1 VAL 16 HB -0.00 0.10 0.15 -0.04 2.12 2.33 1coiA1 VAL 16 HG13 -0.00 -0.01 -0.05 -0.04 0.97 0.86 1coiA1 VAL 16 HG23 -0.00 0.00 0.03 -0.04 0.95 0.94 1coiA1 GLN 17 H -0.00 0.54 -0.16 -0.55 8.47 8.30 1coiA1 GLN 17 HA -0.00 0.02 0.44 -0.75 4.36 4.06 1coiA1 GLN 17 HB2 -0.00 0.01 0.14 -0.04 2.15 2.25 1coiA1 GLN 17 HB3 0.00 0.12 0.20 -0.04 2.02 2.30 1coiA1 GLN 17 HG2 0.00 -0.00 -0.17 -0.04 2.40 2.19 1coiA1 GLN 17 HG3 0.00 -0.04 0.05 -0.04 2.39 2.36 1coiA1 GLN 17 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 1coiA1 GLN 17 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1coiA1 ALA 18 H 0.00 0.46 -0.13 -0.55 8.40 8.19 1coiA1 ALA 18 HA 0.00 0.03 0.48 -0.75 4.34 4.09 1coiA1 ALA 18 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 1coiA1 LEU 19 H 0.00 0.61 -0.07 -0.55 8.37 8.36 1coiA1 LEU 19 HA 0.00 -0.03 0.37 -0.75 4.35 3.94 1coiA1 LEU 19 HB2 -0.00 0.12 0.24 -0.04 1.64 1.95 1coiA1 LEU 19 HB3 0.00 -0.03 -0.08 -0.04 1.64 1.48 1coiA1 LEU 19 HG 0.00 0.03 0.09 -0.04 1.64 1.71 1coiA1 LEU 19 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1coiA1 LEU 19 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 1coiA1 GLU 20 H 0.00 0.64 -0.16 -0.55 8.60 8.54 1coiA1 GLU 20 HA 0.00 -0.01 0.48 -0.75 4.29 4.00 1coiA1 GLU 20 HB2 -0.00 0.24 0.22 -0.04 2.09 2.51 1coiA1 GLU 20 HB3 0.00 0.04 0.05 -0.04 1.99 2.03 1coiA1 GLU 20 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 1coiA1 GLU 20 HG3 -0.01 -0.04 0.08 -0.04 2.34 2.34 1coiA1 LYS 21 H 0.00 0.44 -0.23 -0.55 8.42 8.08 1coiA1 LYS 21 HA 0.01 0.04 0.50 -0.75 4.32 4.11 1coiA1 LYS 21 HB2 0.00 0.13 0.19 -0.04 1.87 2.15 1coiA1 LYS 21 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 1coiA1 LYS 21 HG2 0.00 0.12 0.09 -0.04 1.46 1.63 1coiA1 LYS 21 HG3 0.00 -0.05 0.04 -0.04 1.46 1.41 1coiA1 LYS 21 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 1coiA1 LYS 21 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 1coiA1 LYS 21 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 1coiA1 LYS 21 HE3 0.00 -0.02 0.00 -0.04 2.99 2.94 1coiA1 LYS 22 H 0.00 0.55 -0.00 -0.55 8.42 8.41 1coiA1 LYS 22 HA 0.01 0.01 0.41 -0.75 4.32 3.99 1coiA1 LYS 22 HB2 0.00 0.11 0.21 -0.04 1.87 2.15 1coiA1 LYS 22 HB3 0.00 -0.04 -0.02 -0.04 1.79 1.69 1coiA1 LYS 22 HG2 0.00 -0.04 0.04 -0.04 1.46 1.43 1coiA1 LYS 22 HG3 0.00 0.12 0.00 -0.04 1.46 1.54 1coiA1 LYS 22 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 1coiA1 LYS 22 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1coiA1 LYS 22 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1coiA1 LYS 22 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1coiA1 VAL 23 H 0.01 0.59 -0.05 -0.55 8.24 8.24 1coiA1 VAL 23 HA 0.01 -0.01 0.48 -0.75 4.13 3.85 1coiA1 VAL 23 HB 0.01 0.13 0.16 -0.04 2.12 2.37 1coiA1 VAL 23 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.87 1coiA1 VAL 23 HG23 0.00 -0.01 0.05 -0.04 0.95 0.96 1coiA1 GLU 24 H 0.01 0.39 -0.26 -0.55 8.60 8.20 1coiA1 GLU 24 HA 0.04 0.22 0.42 -0.75 4.29 4.21 1coiA1 GLU 24 HB2 0.02 0.18 0.28 -0.04 2.09 2.52 1coiA1 GLU 24 HB3 0.02 0.01 0.03 -0.04 1.99 2.01 1coiA1 GLU 24 HG2 0.05 -0.05 0.07 -0.04 2.34 2.37 1coiA1 GLU 24 HG3 0.04 0.03 0.14 -0.04 2.34 2.51 1coiA1 ALA 25 H 0.01 0.41 -0.33 -0.55 8.40 7.94 1coiA1 ALA 25 HA 0.01 -0.02 0.46 -0.75 4.34 4.03 1coiA1 ALA 25 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1coiA1 LEU 26 H 0.01 0.35 -0.25 -0.55 8.37 7.93 1coiA1 LEU 26 HA 0.01 0.05 0.66 -0.75 4.35 4.31 1coiA1 LEU 26 HB2 0.01 0.10 0.13 -0.04 1.64 1.84 1coiA1 LEU 26 HB3 0.01 -0.10 0.02 -0.04 1.64 1.53 1coiA1 LEU 26 HG 0.01 0.16 0.05 -0.04 1.64 1.82 1coiA1 LEU 26 HD13 0.01 -0.04 -0.01 -0.04 0.93 0.85 1coiA1 LEU 26 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.78 1coiA1 GLU 27 H 0.03 0.65 0.07 -0.55 8.60 8.80 1coiA1 GLU 27 HA 0.03 0.06 0.52 -0.75 4.29 4.15 1coiA1 GLU 27 HB2 0.05 -0.11 0.08 -0.04 2.09 2.06 1coiA1 GLU 27 HB3 0.02 0.07 -0.09 -0.04 1.99 1.96 1coiA1 GLU 27 HG2 0.02 -0.03 -0.08 -0.04 2.34 2.21 1coiA1 GLU 27 HG3 0.04 0.07 -0.10 -0.04 2.34 2.31 1coiA1 HIS 28 H 0.07 0.07 0.08 -0.55 8.41 8.08 1coiA1 HIS 28 HA 0.00 -0.07 0.38 -0.75 4.63 4.19 1coiA1 HIS 28 HB2 0.00 -0.05 0.02 -0.04 3.26 3.19 1coiA1 HIS 28 HB3 0.00 0.12 0.16 -0.04 3.20 3.44 1coiA1 HIS 28 HD2 0.00 -0.02 0.01 -0.04 6.97 6.92 1coiA1 HIS 28 HE1 0.00 -0.02 -0.05 -0.04 7.75 7.64 1coiA1 GLY 29 H -0.13 0.09 -0.03 -0.55 8.43 7.82 1coiA1 GLY 29 HA2 -0.07 -0.03 0.16 -0.51 4.01 3.56 1coiA1 GLY 29 HA3 0.04 0.29 0.76 -0.51 4.01 4.59