============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 4 1.040 4.311 -28.596 12.699 -99.200 -91.000 TRP6 4 1.020 6.190 -27.782 11.480 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ciqA1 LYS 2 HA -0.29 -0.10 0.24 -0.75 4.32 3.41 1ciqA1 LYS 2 HB2 -0.17 -0.01 0.09 -0.04 1.87 1.74 1ciqA1 LYS 2 HB3 -0.13 0.06 0.13 -0.04 1.79 1.81 1ciqA1 LYS 2 HG2 -0.22 0.03 -0.02 -0.04 1.46 1.21 1ciqA1 LYS 2 HG3 -1.17 -0.02 -0.18 -0.04 1.46 0.04 1ciqA1 LYS 2 HD2 -0.65 -0.07 0.05 -0.04 1.69 0.98 1ciqA1 LYS 2 HD3 -0.36 -0.02 0.04 -0.04 1.68 1.30 1ciqA1 LYS 2 HE2 -2.20 -0.04 -0.10 -0.04 2.99 0.61 1ciqA1 LYS 2 HE3 -0.97 0.26 0.14 -0.04 2.99 2.38 1ciqA1 THR 3 H -0.26 0.04 0.13 -0.55 8.28 7.63 1ciqA1 THR 3 HA -0.08 0.26 0.92 -0.75 4.39 4.74 1ciqA1 THR 3 HB -0.01 -0.03 0.14 -0.04 4.32 4.38 1ciqA1 THR 3 HG23 -0.03 0.03 -0.15 -0.04 1.22 1.03 1ciqA1 GLU 4 H -0.58 0.19 0.07 -0.55 8.60 7.74 1ciqA1 GLU 4 HA 0.17 0.14 0.54 -0.75 4.29 4.39 1ciqA1 GLU 4 HB2 0.04 -0.05 0.09 -0.04 2.09 2.14 1ciqA1 GLU 4 HB3 -0.00 0.16 -0.12 -0.04 1.99 1.98 1ciqA1 GLU 4 HG2 -0.15 -0.07 0.00 -0.04 2.34 2.09 1ciqA1 GLU 4 HG3 -0.09 -0.01 -0.09 -0.04 2.34 2.11 1ciqA1 TRP 5 H 0.38 0.18 -0.00 -0.55 7.97 7.97 1ciqA1 TRP 5 HA 0.00 0.20 0.78 -0.75 4.62 4.85 1ciqA1 TRP 5 HB2 0.00 0.02 0.09 -0.04 3.23 3.30 1ciqA1 TRP 5 HB3 0.00 -0.05 0.09 -0.04 3.23 3.23 1ciqA1 TRP 5 HD1 0.00 -0.03 -0.09 -0.04 7.22 7.05 1ciqA1 TRP 5 HE1 0.00 0.06 -0.13 -0.04 10.20 10.09 1ciqA1 TRP 5 HE3 0.00 -0.09 -0.23 -0.04 7.59 7.23 1ciqA1 TRP 5 HZ2 0.00 0.08 -0.13 -0.04 7.44 7.35 1ciqA1 TRP 5 HZ3 0.00 0.08 -0.27 -0.04 7.13 6.90 1ciqA1 TRP 5 HH2 0.00 0.10 -0.11 -0.04 7.19 7.14 1ciqA1 PRO 6 HA 0.07 0.09 0.46 -0.51 4.44 4.55 1ciqA1 PRO 6 HB2 0.02 0.07 0.02 -0.04 2.28 2.36 1ciqA1 PRO 6 HB3 0.03 0.05 0.10 -0.04 2.02 2.15 1ciqA1 PRO 6 HG2 -0.01 0.08 0.04 -0.04 2.03 2.09 1ciqA1 PRO 6 HG3 -0.01 0.07 0.01 -0.04 2.03 2.05 1ciqA1 PRO 6 HD2 -0.04 0.19 0.06 -0.04 3.68 3.85 1ciqA1 PRO 6 HD3 -0.03 0.08 -0.42 -0.04 3.65 3.24 1ciqA1 GLU 7 H 0.08 0.12 -0.26 -0.55 8.60 7.99 1ciqA1 GLU 7 HA 0.05 0.12 0.40 -0.75 4.29 4.10 1ciqA1 GLU 7 HB2 0.05 0.03 0.09 -0.04 2.09 2.22 1ciqA1 GLU 7 HB3 0.04 -0.02 0.06 -0.04 1.99 2.03 1ciqA1 GLU 7 HG2 0.14 0.09 -0.52 -0.04 2.34 2.01 1ciqA1 GLU 7 HG3 0.10 0.02 -0.10 -0.04 2.34 2.32 1ciqA1 LEU 8 H 0.13 0.43 -0.51 -0.55 8.37 7.88 1ciqA1 LEU 8 HA 0.06 0.19 0.80 -0.75 4.35 4.64 1ciqA1 LEU 8 HB2 0.09 0.11 0.01 -0.04 1.64 1.81 1ciqA1 LEU 8 HB3 0.01 -0.07 0.06 -0.04 1.64 1.60 1ciqA1 LEU 8 HG 0.23 -0.06 -0.12 -0.04 1.64 1.65 1ciqA1 LEU 8 HD13 -0.18 -0.02 -0.00 -0.04 0.93 0.69 1ciqA1 LEU 8 HD23 0.05 0.01 -0.13 -0.04 0.89 0.78 1ciqA1 VAL 9 H 0.05 0.28 -0.09 -0.55 8.24 7.93 1ciqA1 VAL 9 HA 0.03 -0.01 0.48 -0.75 4.13 3.88 1ciqA1 VAL 9 HB 0.03 0.08 0.16 -0.04 2.12 2.34 1ciqA1 VAL 9 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 1ciqA1 VAL 9 HG23 0.04 -0.00 0.11 -0.04 0.95 1.05 1ciqA1 GLY 10 H 0.01 0.13 0.20 -0.55 8.43 8.23 1ciqA1 GLY 10 HA2 0.01 -0.04 0.33 -0.51 4.01 3.80 1ciqA1 GLY 10 HA3 0.01 0.15 0.58 -0.51 4.01 4.24 1ciqA1 LYS 11 H 0.01 0.40 -0.17 -0.55 8.42 8.10 1ciqA1 LYS 11 HA 0.00 0.07 0.64 -0.75 4.32 4.28 1ciqA1 LYS 11 HB2 -0.00 0.04 -0.03 -0.04 1.87 1.85 1ciqA1 LYS 11 HB3 0.00 -0.13 0.10 -0.04 1.79 1.72 1ciqA1 LYS 11 HG2 0.02 0.09 -0.31 -0.04 1.46 1.22 1ciqA1 LYS 11 HG3 0.02 -0.00 0.01 -0.04 1.46 1.45 1ciqA1 LYS 11 HD2 0.01 -0.09 -0.02 -0.04 1.69 1.56 1ciqA1 LYS 11 HD3 0.01 -0.02 -0.17 -0.04 1.68 1.45 1ciqA1 LYS 11 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1ciqA1 LYS 11 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.86 1ciqA1 SER 12 H -0.01 0.09 0.16 -0.55 8.46 8.16 1ciqA1 SER 12 HA -0.01 0.20 0.55 -0.75 4.49 4.47 1ciqA1 SER 12 HB2 -0.01 -0.06 0.15 -0.04 3.95 3.98 1ciqA1 SER 12 HB3 -0.01 0.14 0.14 -0.04 3.93 4.16 1ciqA1 VAL 13 H -0.02 0.20 0.17 -0.55 8.24 8.04 1ciqA1 VAL 13 HA -0.04 0.16 0.42 -0.75 4.13 3.91 1ciqA1 VAL 13 HB -0.02 -0.03 0.16 -0.04 2.12 2.18 1ciqA1 VAL 13 HG13 -0.04 0.02 -0.16 -0.04 0.97 0.76 1ciqA1 VAL 13 HG23 -0.03 0.03 0.04 -0.04 0.95 0.96 1ciqA1 GLU 14 H -0.02 0.11 -0.10 -0.55 8.60 8.04 1ciqA1 GLU 14 HA -0.03 0.12 0.35 -0.75 4.29 3.97 1ciqA1 GLU 15 H -0.02 0.05 -0.26 -0.55 8.60 7.83 1ciqA1 GLU 15 HA -0.02 0.08 0.33 -0.75 4.29 3.92 1ciqA1 GLU 15 HB2 -0.01 0.12 -0.07 -0.04 2.09 2.08 1ciqA1 GLU 15 HB3 -0.00 0.05 0.05 -0.04 1.99 2.05 1ciqA1 GLU 15 HG2 -0.01 -0.00 0.05 -0.04 2.34 2.34 1ciqA1 GLU 15 HG3 -0.01 -0.12 0.11 -0.04 2.34 2.28 1ciqA1 ALA 16 H -0.04 0.56 -0.19 -0.55 8.40 8.18 1ciqA1 ALA 16 HA -0.09 0.02 0.46 -0.75 4.34 3.98 1ciqA1 ALA 16 HB3 -0.08 0.03 0.06 -0.04 1.41 1.38 1ciqA1 LYS 17 H -0.07 0.69 -0.07 -0.55 8.42 8.41 1ciqA1 LYS 17 HA -0.14 0.01 0.31 -0.75 4.32 3.75 1ciqA1 LYS 17 HB2 -0.05 0.05 0.11 -0.04 1.87 1.94 1ciqA1 LYS 17 HB3 -0.06 -0.01 -0.03 -0.04 1.79 1.66 1ciqA1 LYS 17 HG2 -0.09 -0.03 -0.02 -0.04 1.46 1.27 1ciqA1 LYS 17 HG3 -0.07 0.22 -0.00 -0.04 1.46 1.57 1ciqA1 LYS 17 HD2 -0.05 0.03 -0.04 -0.04 1.69 1.57 1ciqA1 LYS 17 HD3 -0.05 -0.04 -0.09 -0.04 1.68 1.46 1ciqA1 LYS 17 HE2 -0.04 -0.08 -0.14 -0.04 2.99 2.69 1ciqA1 LYS 17 HE3 -0.04 0.04 -0.04 -0.04 2.99 2.91 1ciqA1 LYS 18 H -0.05 0.48 -0.25 -0.55 8.42 8.04 1ciqA1 LYS 18 HA -0.03 0.01 0.46 -0.75 4.32 4.00 1ciqA1 LYS 18 HB2 -0.02 -0.05 0.08 -0.04 1.87 1.84 1ciqA1 LYS 18 HB3 -0.03 0.27 0.21 -0.04 1.79 2.21 1ciqA1 LYS 18 HG2 -0.01 0.04 0.04 -0.04 1.46 1.48 1ciqA1 LYS 18 HG3 -0.01 -0.01 -0.12 -0.04 1.46 1.29 1ciqA1 LYS 18 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1ciqA1 LYS 18 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1ciqA1 LYS 18 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1ciqA1 LYS 18 HE3 0.00 0.01 -0.02 -0.04 2.99 2.93 1ciqA1 VAL 19 H -0.06 0.47 -0.22 -0.55 8.24 7.87 1ciqA1 VAL 19 HA 0.02 0.04 0.40 -0.75 4.13 3.84 1ciqA1 VAL 19 HB -0.06 0.08 0.16 -0.04 2.12 2.27 1ciqA1 VAL 19 HG13 0.18 -0.02 -0.15 -0.04 0.97 0.94 1ciqA1 VAL 19 HG23 0.03 0.01 -0.00 -0.04 0.95 0.95 1ciqA1 ILE 20 H -0.25 0.64 -0.00 -0.55 8.25 8.09 1ciqA1 ILE 20 HA -0.26 0.01 0.45 -0.75 4.18 3.63 1ciqA1 ILE 20 HB -0.39 0.12 0.09 -0.04 1.89 1.67 1ciqA1 ILE 20 HG12 -2.54 -0.01 -0.05 -0.04 1.49 -1.15 1ciqA1 ILE 20 HG13 -1.28 -0.06 -0.02 -0.04 1.21 -0.19 1ciqA1 ILE 20 HG23 -0.42 0.01 -0.20 -0.04 0.93 0.28 1ciqA1 ILE 20 HD13 -0.61 -0.01 -0.08 -0.04 0.88 0.14 1ciqA1 LEU 21 H -0.09 0.50 -0.23 -0.55 8.37 8.00 1ciqA1 LEU 21 HA -0.03 0.22 0.32 -0.75 4.35 4.11 1ciqA1 LEU 21 HB2 -0.03 0.05 0.05 -0.04 1.64 1.67 1ciqA1 LEU 21 HB3 -0.02 -0.03 0.02 -0.04 1.64 1.57 1ciqA1 LEU 21 HG -0.08 -0.02 0.01 -0.04 1.64 1.51 1ciqA1 LEU 21 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.78 1ciqA1 LEU 21 HD23 -0.03 0.04 0.04 -0.04 0.89 0.90 1ciqA1 GLN 22 H 0.01 0.32 -0.41 -0.55 8.47 7.85 1ciqA1 GLN 22 HA 0.03 0.03 0.35 -0.75 4.36 4.02 1ciqA1 GLN 22 HB2 0.03 0.00 0.11 -0.04 2.15 2.25 1ciqA1 GLN 22 HB3 0.07 0.14 0.12 -0.04 2.02 2.31 1ciqA1 GLN 22 HG2 0.04 -0.01 0.03 -0.04 2.40 2.43 1ciqA1 GLN 22 HG3 0.03 -0.06 0.00 -0.04 2.39 2.32 1ciqA1 GLN 22 HE21 0.05 -0.05 -0.06 -0.04 6.97 6.86 1ciqA1 GLN 22 HE22 0.07 0.07 -0.38 -0.04 7.69 7.41 1ciqA1 ASP 23 H 0.14 0.33 -0.16 -0.55 8.40 8.17 1ciqA1 ASP 23 HA 0.11 0.06 0.63 -0.75 4.63 4.67 1ciqA1 ASP 23 HB2 0.54 0.09 0.00 -0.04 2.71 3.30 1ciqA1 ASP 23 HB3 0.23 -0.04 0.06 -0.04 2.70 2.91 1ciqA1 LYS 24 H 0.11 0.37 -0.36 -0.55 8.42 7.98 1ciqA1 LYS 24 HA 0.10 0.04 0.62 -0.75 4.32 4.33 1ciqA1 LYS 24 HB2 0.31 0.14 -0.34 -0.04 1.87 1.93 1ciqA1 LYS 24 HB3 0.22 0.06 0.05 -0.04 1.79 2.09 1ciqA1 LYS 24 HG2 0.09 -0.19 -0.05 -0.04 1.46 1.26 1ciqA1 LYS 24 HG3 0.14 0.05 0.04 -0.04 1.46 1.66 1ciqA1 LYS 24 HD2 0.41 0.12 -0.02 -0.04 1.69 2.15 1ciqA1 LYS 24 HD3 0.13 -0.07 -0.03 -0.04 1.68 1.67 1ciqA1 LYS 24 HE2 0.11 -0.03 -0.04 -0.04 2.99 2.99 1ciqA1 LYS 24 HE3 0.08 -0.07 -0.13 -0.04 2.99 2.83 1ciqA1 PRO 25 HA 0.01 0.19 0.54 -0.51 4.44 4.67 1ciqA1 PRO 25 HB2 0.02 -0.05 -0.02 -0.04 2.28 2.19 1ciqA1 PRO 25 HB3 0.02 0.00 0.10 -0.04 2.02 2.09 1ciqA1 PRO 25 HG2 0.03 -0.02 0.02 -0.04 2.03 2.02 1ciqA1 PRO 25 HG3 0.03 0.19 0.02 -0.04 2.03 2.23 1ciqA1 PRO 25 HD2 0.05 0.02 0.09 -0.04 3.68 3.80 1ciqA1 PRO 25 HD3 0.06 0.24 -0.43 -0.04 3.65 3.48 1ciqA1 GLU 26 H 0.03 0.09 -0.27 -0.55 8.60 7.90 1ciqA1 GLU 26 HA 0.01 0.19 0.70 -0.75 4.29 4.44 1ciqA1 GLU 26 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 1ciqA1 GLU 26 HB3 0.02 -0.02 0.03 -0.04 1.99 1.98 1ciqA1 GLU 26 HG2 0.03 0.02 -0.44 -0.04 2.34 1.91 1ciqA1 GLU 26 HG3 0.03 -0.03 -0.05 -0.04 2.34 2.24 1ciqA1 ALA 27 H 0.01 0.51 -0.42 -0.55 8.40 7.95 1ciqA1 ALA 27 HA 0.01 -0.03 0.33 -0.75 4.34 3.89 1ciqA1 ALA 27 HB3 -0.05 0.00 -0.07 -0.04 1.41 1.26 1ciqA1 GLN 28 H -0.01 0.15 0.10 -0.55 8.47 8.16 1ciqA1 GLN 28 HA -0.02 0.12 0.68 -0.75 4.36 4.39 1ciqA1 GLN 28 HB2 -0.01 -0.04 0.19 -0.04 2.15 2.25 1ciqA1 GLN 28 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.97 1ciqA1 GLN 28 HG2 -0.00 0.06 0.00 -0.04 2.40 2.42 1ciqA1 GLN 28 HG3 -0.00 -0.05 0.01 -0.04 2.39 2.31 1ciqA1 GLN 28 HE21 -0.01 -0.01 -0.11 -0.04 6.97 6.80 1ciqA1 GLN 28 HE22 -0.00 0.14 -0.14 -0.04 7.69 7.65 1ciqA1 ILE 29 H -0.04 0.22 0.01 -0.55 8.25 7.88 1ciqA1 ILE 29 HA -0.07 0.07 0.53 -0.75 4.18 3.95 1ciqA1 ILE 29 HB -0.06 -0.02 0.11 -0.04 1.89 1.88 1ciqA1 ILE 29 HG12 -0.08 0.11 -0.08 -0.04 1.49 1.40 1ciqA1 ILE 29 HG13 -0.10 -0.03 -0.04 -0.04 1.21 1.00 1ciqA1 ILE 29 HG23 -0.08 -0.02 -0.20 -0.04 0.93 0.59 1ciqA1 ILE 29 HD13 -0.17 0.00 -0.20 -0.04 0.88 0.47 1ciqA1 ILE 30 H -0.04 0.24 0.16 -0.55 8.25 8.05 1ciqA1 ILE 30 HA -0.02 0.11 0.72 -0.75 4.18 4.24 1ciqA1 ILE 30 HB -0.02 -0.00 0.10 -0.04 1.89 1.93 1ciqA1 ILE 30 HG12 -0.01 0.09 -0.13 -0.04 1.49 1.40 1ciqA1 ILE 30 HG13 -0.01 -0.01 -0.07 -0.04 1.21 1.08 1ciqA1 ILE 30 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.75 1ciqA1 ILE 30 HD13 -0.02 0.02 -0.42 -0.04 0.88 0.42 1ciqA1 VAL 31 H -0.02 0.23 0.05 -0.55 8.24 7.95 1ciqA1 VAL 31 HA -0.03 0.12 0.82 -0.75 4.13 4.29 1ciqA1 VAL 31 HB -0.02 0.01 0.16 -0.04 2.12 2.22 1ciqA1 VAL 31 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 1ciqA1 VAL 31 HG23 -0.04 0.01 -0.19 -0.04 0.95 0.69 1ciqA1 LEU 32 H -0.01 0.26 0.11 -0.55 8.37 8.18 1ciqA1 LEU 32 HA -0.01 0.19 0.92 -0.75 4.35 4.70 1ciqA1 LEU 32 HB2 -0.00 -0.02 -0.17 -0.04 1.64 1.41 1ciqA1 LEU 32 HB3 -0.00 0.07 -0.03 -0.04 1.64 1.64 1ciqA1 LEU 32 HG -0.01 -0.04 -0.27 -0.04 1.64 1.28 1ciqA1 LEU 32 HD13 -0.00 0.00 -0.11 -0.04 0.93 0.78 1ciqA1 LEU 32 HD23 -0.01 0.04 -0.22 -0.04 0.89 0.66 1ciqA1 PRO 33 HA -0.00 -0.00 0.45 -0.51 4.44 4.37 1ciqA1 PRO 33 HB2 -0.00 0.05 -0.00 -0.04 2.28 2.28 1ciqA1 PRO 33 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 1ciqA1 PRO 33 HG2 -0.00 0.05 0.07 -0.04 2.03 2.10 1ciqA1 PRO 33 HG3 -0.00 0.03 0.04 -0.04 2.03 2.05 1ciqA1 PRO 33 HD2 -0.00 0.10 0.17 -0.04 3.68 3.90 1ciqA1 PRO 33 HD3 -0.01 0.19 0.26 -0.04 3.65 4.05 1ciqA1 VAL 34 H -0.00 0.06 0.20 -0.55 8.24 7.95 1ciqA1 VAL 34 HA 0.00 0.07 0.43 -0.75 4.13 3.88 1ciqA1 VAL 34 HB 0.00 -0.02 0.14 -0.04 2.12 2.20 1ciqA1 VAL 34 HG13 0.00 0.00 -0.12 -0.04 0.97 0.81 1ciqA1 VAL 34 HG23 0.00 0.01 0.09 -0.04 0.95 1.01 1ciqA1 GLY 35 H 0.00 0.13 0.15 -0.55 8.43 8.17 1ciqA1 GLY 35 HA2 0.00 -0.01 0.28 -0.51 4.01 3.77 1ciqA1 GLY 35 HA3 0.00 0.13 0.55 -0.51 4.01 4.18 1ciqA1 THR 36 H 0.00 0.41 -0.19 -0.55 8.28 7.95 1ciqA1 THR 36 HA 0.00 0.01 0.43 -0.75 4.39 4.08 1ciqA1 THR 36 HB 0.00 -0.03 0.02 -0.04 4.32 4.28 1ciqA1 THR 36 HG23 -0.00 0.01 -0.14 -0.04 1.22 1.04 1ciqA1 ILE 37 H 0.00 0.10 0.18 -0.55 8.25 7.98 1ciqA1 ILE 37 HA 0.00 0.08 0.43 -0.75 4.18 3.94 1ciqA1 ILE 37 HB 0.00 -0.02 0.17 -0.04 1.89 1.99 1ciqA1 ILE 37 HG12 0.00 0.09 0.05 -0.04 1.49 1.59 1ciqA1 ILE 37 HG13 0.00 -0.01 0.08 -0.04 1.21 1.25 1ciqA1 ILE 37 HG23 0.00 -0.02 -0.18 -0.04 0.93 0.69 1ciqA1 ILE 37 HD13 0.00 -0.00 0.01 -0.04 0.88 0.85 1ciqA1 VAL 38 H 0.00 0.20 0.08 -0.55 8.24 7.98 1ciqA1 VAL 38 HA 0.00 0.24 0.60 -0.75 4.13 4.22 1ciqA1 VAL 38 HB 0.01 0.01 0.04 -0.04 2.12 2.13 1ciqA1 VAL 38 HG13 0.00 0.02 -0.15 -0.04 0.97 0.80 1ciqA1 VAL 38 HG23 0.01 0.03 0.02 -0.04 0.95 0.96