============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 9 1.040 7.041 12.655 -4.024 -99.200 -91.000 TRP6 9 1.020 6.424 14.972 -3.849 -99.200 -91.000 PHE 33 1.000 12.150 12.717 5.844 -99.200 -91.000 TRP 34 1.040 9.256 16.895 -2.320 -99.200 -91.000 TRP6 34 1.020 9.886 14.583 -2.428 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ki0A1 GLY 1 HA2 0.00 -0.12 0.23 -0.51 4.01 3.61 2ki0A1 GLY 1 HA3 0.00 -0.02 0.16 -0.51 4.01 3.64 2ki0A1 SER 2 H 0.00 0.01 0.09 -0.55 8.46 8.02 2ki0A1 SER 2 HA 0.01 0.08 0.45 -0.75 4.49 4.27 2ki0A1 SER 2 HB2 0.00 -0.03 0.04 -0.04 3.95 3.92 2ki0A1 SER 2 HB3 0.01 0.01 0.08 -0.04 3.93 3.99 2ki0A1 GLY 3 H 0.01 0.33 0.23 -0.55 8.43 8.45 2ki0A1 GLY 3 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 2ki0A1 GLY 3 HA3 0.01 0.08 0.35 -0.51 4.01 3.93 2ki0A1 GLN 4 H 0.01 0.10 0.14 -0.55 8.47 8.18 2ki0A1 GLN 4 HA 0.01 0.07 0.54 -0.75 4.36 4.22 2ki0A1 GLN 4 HB2 0.01 -0.02 0.15 -0.04 2.15 2.25 2ki0A1 GLN 4 HB3 0.01 -0.04 0.19 -0.04 2.02 2.13 2ki0A1 GLN 4 HG2 0.01 0.05 -0.11 -0.04 2.40 2.30 2ki0A1 GLN 4 HG3 0.01 -0.04 0.06 -0.04 2.39 2.38 2ki0A1 GLN 4 HE21 0.01 -0.05 0.04 -0.04 6.97 6.93 2ki0A1 GLN 4 HE22 0.01 0.01 0.05 -0.04 7.69 7.72 2ki0A1 VAL 5 H 0.01 -0.01 0.01 -0.55 8.24 7.70 2ki0A1 VAL 5 HA 0.01 0.01 0.36 -0.75 4.13 3.76 2ki0A1 VAL 5 HB 0.01 0.01 0.05 -0.04 2.12 2.15 2ki0A1 VAL 5 HG13 0.00 0.01 0.03 -0.04 0.97 0.98 2ki0A1 VAL 5 HG23 0.00 0.01 0.05 -0.04 0.95 0.97 2ki0A1 ARG 6 H 0.01 0.19 0.35 -0.55 8.46 8.45 2ki0A1 ARG 6 HA 0.02 0.10 0.56 -0.75 4.34 4.27 2ki0A1 ARG 6 HB2 0.02 -0.06 0.14 -0.04 1.90 1.96 2ki0A1 ARG 6 HB3 0.01 0.19 -0.14 -0.04 1.80 1.82 2ki0A1 ARG 6 HG2 0.01 0.00 0.01 -0.04 1.67 1.65 2ki0A1 ARG 6 HG3 0.01 -0.03 -0.19 -0.04 1.67 1.42 2ki0A1 ARG 6 HD2 0.02 -0.08 -0.03 -0.04 3.22 3.08 2ki0A1 ARG 6 HD3 0.02 -0.06 -0.02 -0.04 3.22 3.11 2ki0A1 THR 7 H 0.03 0.27 0.22 -0.55 8.28 8.25 2ki0A1 THR 7 HA 0.01 0.20 0.73 -0.75 4.39 4.57 2ki0A1 THR 7 HB 0.08 0.01 -0.02 -0.04 4.32 4.35 2ki0A1 THR 7 HG23 0.08 0.04 0.00 -0.04 1.22 1.30 2ki0A1 ILE 8 H 0.03 0.15 0.15 -0.55 8.25 8.02 2ki0A1 ILE 8 HA 0.10 0.19 0.84 -0.75 4.18 4.55 2ki0A1 ILE 8 HB 0.04 -0.08 0.14 -0.04 1.89 1.95 2ki0A1 ILE 8 HG12 -0.20 -0.21 0.15 -0.04 1.49 1.18 2ki0A1 ILE 8 HG13 -0.03 0.04 -0.09 -0.04 1.21 1.09 2ki0A1 ILE 8 HG23 -0.03 0.09 -0.11 -0.04 0.93 0.83 2ki0A1 ILE 8 HD13 -0.44 0.02 -0.04 -0.04 0.88 0.38 2ki0A1 TRP 9 H 0.21 0.11 0.08 -0.55 7.97 7.83 2ki0A1 TRP 9 HA 0.15 0.19 0.59 -0.75 4.62 4.79 2ki0A1 TRP 9 HB2 -0.13 0.02 -0.22 -0.04 3.23 2.86 2ki0A1 TRP 9 HB3 -0.18 -0.02 0.15 -0.04 3.23 3.13 2ki0A1 TRP 9 HD1 -0.21 0.03 -0.05 -0.04 7.22 6.95 2ki0A1 TRP 9 HE1 -0.41 0.01 -0.01 -0.04 10.20 9.74 2ki0A1 TRP 9 HE3 -0.43 -0.04 -0.03 -0.04 7.59 7.05 2ki0A1 TRP 9 HZ2 -0.59 0.02 -0.02 -0.04 7.44 6.81 2ki0A1 TRP 9 HZ3 -0.47 -0.05 -0.06 -0.04 7.13 6.51 2ki0A1 TRP 9 HH2 -0.62 -0.00 -0.04 -0.04 7.19 6.49 2ki0A1 VAL 10 H 0.21 0.19 0.15 -0.55 8.24 8.24 2ki0A1 VAL 10 HA 0.21 0.15 0.70 -0.75 4.13 4.43 2ki0A1 VAL 10 HB 0.19 -0.08 0.12 -0.04 2.12 2.32 2ki0A1 VAL 10 HG13 0.13 0.02 0.07 -0.04 0.97 1.16 2ki0A1 VAL 10 HG23 0.29 0.00 0.01 -0.04 0.95 1.21 2ki0A1 GLY 11 H 0.19 0.15 0.17 -0.55 8.43 8.39 2ki0A1 GLY 11 HA2 0.27 0.10 0.54 -0.51 4.01 4.42 2ki0A1 GLY 11 HA3 0.18 0.07 0.38 -0.51 4.01 4.12 2ki0A1 GLY 12 H 0.24 0.10 -0.63 -0.55 8.43 7.59 2ki0A1 GLY 12 HA2 0.13 -0.04 0.18 -0.51 4.01 3.77 2ki0A1 GLY 12 HA3 0.09 0.17 0.17 -0.51 4.01 3.93 2ki0A1 THR 13 H 0.11 -0.07 -0.16 -0.55 8.28 7.61 2ki0A1 THR 13 HA 0.04 0.27 0.58 -0.75 4.39 4.52 2ki0A1 THR 13 HB 0.07 -0.25 0.11 -0.04 4.32 4.21 2ki0A1 THR 13 HG23 0.04 0.00 0.05 -0.04 1.22 1.27 2ki0A1 PRO 14 HA -0.03 0.14 0.30 -0.51 4.44 4.34 2ki0A1 PRO 14 HB2 -0.00 -0.00 0.04 -0.04 2.28 2.28 2ki0A1 PRO 14 HB3 -0.02 0.08 0.08 -0.04 2.02 2.12 2ki0A1 PRO 14 HG2 0.00 0.06 0.10 -0.04 2.03 2.15 2ki0A1 PRO 14 HG3 -0.01 0.12 0.11 -0.04 2.03 2.20 2ki0A1 PRO 14 HD2 0.02 0.05 0.24 -0.04 3.68 3.95 2ki0A1 PRO 14 HD3 0.02 0.31 0.30 -0.04 3.65 4.23 2ki0A1 GLU 15 H 0.02 0.11 -0.33 -0.55 8.60 7.86 2ki0A1 GLU 15 HA 0.01 0.16 0.45 -0.75 4.29 4.15 2ki0A1 GLU 15 HB2 0.02 0.06 0.07 -0.04 2.09 2.19 2ki0A1 GLU 15 HB3 0.03 -0.02 0.05 -0.04 1.99 2.01 2ki0A1 GLU 15 HG2 0.03 -0.03 -0.11 -0.04 2.34 2.19 2ki0A1 GLU 15 HG3 0.02 0.03 0.06 -0.04 2.34 2.41 2ki0A1 GLU 16 H 0.05 0.17 -0.20 -0.55 8.60 8.07 2ki0A1 GLU 16 HA 0.09 0.07 0.47 -0.75 4.29 4.16 2ki0A1 GLU 16 HB2 0.13 0.00 0.13 -0.04 2.09 2.31 2ki0A1 GLU 16 HB3 0.17 0.01 0.07 -0.04 1.99 2.21 2ki0A1 GLU 16 HG2 0.08 0.07 0.01 -0.04 2.34 2.46 2ki0A1 GLU 16 HG3 0.07 -0.05 0.02 -0.04 2.34 2.34 2ki0A1 LEU 17 H 0.01 0.62 -0.15 -0.55 8.37 8.30 2ki0A1 LEU 17 HA -0.42 0.01 0.34 -0.75 4.35 3.53 2ki0A1 LEU 17 HB2 -0.11 0.07 -0.04 -0.04 1.64 1.52 2ki0A1 LEU 17 HB3 -0.25 0.03 -0.07 -0.04 1.64 1.31 2ki0A1 LEU 17 HG -0.12 -0.15 -0.18 -0.04 1.64 1.15 2ki0A1 LEU 17 HD13 -0.10 0.02 -0.21 -0.04 0.93 0.60 2ki0A1 LEU 17 HD23 -0.82 0.00 -0.05 -0.04 0.89 -0.02 2ki0A1 LYS 18 H -0.01 0.13 -0.73 -0.55 8.42 7.26 2ki0A1 LYS 18 HA -0.03 0.13 0.71 -0.75 4.32 4.37 2ki0A1 LYS 18 HB2 -0.02 0.08 0.10 -0.04 1.87 1.99 2ki0A1 LYS 18 HB3 0.00 0.04 0.23 -0.04 1.79 2.02 2ki0A1 LYS 18 HG2 0.00 -0.02 -0.15 -0.04 1.46 1.25 2ki0A1 LYS 18 HG3 -0.01 0.00 0.02 -0.04 1.46 1.43 2ki0A1 LYS 18 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 2ki0A1 LYS 18 HD3 0.00 -0.02 0.02 -0.04 1.68 1.63 2ki0A1 LYS 18 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.92 2ki0A1 LYS 18 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 2ki0A1 LYS 19 H 0.03 0.66 0.18 -0.55 8.42 8.74 2ki0A1 LYS 19 HA 0.03 0.05 0.25 -0.75 4.32 3.90 2ki0A1 LYS 19 HB2 0.06 -0.03 0.18 -0.04 1.87 2.03 2ki0A1 LYS 19 HB3 0.04 0.00 0.02 -0.04 1.79 1.81 2ki0A1 LYS 19 HG2 0.02 0.00 0.05 -0.04 1.46 1.49 2ki0A1 LYS 19 HG3 0.03 0.08 0.14 -0.04 1.46 1.66 2ki0A1 LYS 19 HD2 0.04 -0.05 -0.03 -0.04 1.69 1.61 2ki0A1 LYS 19 HD3 0.03 0.01 -0.00 -0.04 1.68 1.68 2ki0A1 LYS 19 HE2 0.02 -0.01 0.02 -0.04 2.99 2.97 2ki0A1 LYS 19 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2ki0A1 LEU 20 H 0.12 0.51 0.01 -0.55 8.37 8.47 2ki0A1 LEU 20 HA 0.09 0.06 0.35 -0.75 4.35 4.09 2ki0A1 LEU 20 HB2 0.33 0.10 0.04 -0.04 1.64 2.07 2ki0A1 LEU 20 HB3 0.09 0.01 0.03 -0.04 1.64 1.73 2ki0A1 LEU 20 HG 0.13 -0.03 0.13 -0.04 1.64 1.83 2ki0A1 LEU 20 HD13 0.10 -0.02 0.01 -0.04 0.93 0.99 2ki0A1 LEU 20 HD23 0.06 0.01 -0.06 -0.04 0.89 0.86 2ki0A1 LYS 21 H 0.16 0.24 -0.42 -0.55 8.42 7.84 2ki0A1 LYS 21 HA 0.22 0.03 0.51 -0.75 4.32 4.33 2ki0A1 LYS 21 HB2 -0.01 -0.01 0.11 -0.04 1.87 1.91 2ki0A1 LYS 21 HB3 0.00 0.20 0.11 -0.04 1.79 2.06 2ki0A1 LYS 21 HG2 -0.05 0.02 0.02 -0.04 1.46 1.41 2ki0A1 LYS 21 HG3 0.01 -0.02 -0.13 -0.04 1.46 1.28 2ki0A1 LYS 21 HD2 0.08 -0.06 0.08 -0.04 1.69 1.75 2ki0A1 LYS 21 HD3 0.14 -0.02 0.02 -0.04 1.68 1.77 2ki0A1 LYS 21 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.93 2ki0A1 LYS 21 HE3 0.01 0.00 -0.01 -0.04 2.99 2.94 2ki0A1 GLU 22 H 0.05 0.50 -0.25 -0.55 8.60 8.35 2ki0A1 GLU 22 HA 0.03 0.03 0.48 -0.75 4.29 4.06 2ki0A1 GLU 22 HB2 0.02 0.10 0.11 -0.04 2.09 2.28 2ki0A1 GLU 22 HB3 0.03 0.07 0.11 -0.04 1.99 2.16 2ki0A1 GLU 22 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.29 2ki0A1 GLU 22 HG3 0.02 -0.03 0.03 -0.04 2.34 2.31 2ki0A1 GLU 23 H 0.05 0.48 -0.09 -0.55 8.60 8.49 2ki0A1 GLU 23 HA 0.03 0.00 0.40 -0.75 4.29 3.96 2ki0A1 GLU 23 HB2 0.04 0.11 0.13 -0.04 2.09 2.33 2ki0A1 GLU 23 HB3 0.03 -0.02 -0.00 -0.04 1.99 1.96 2ki0A1 GLU 23 HG2 0.04 0.14 0.03 -0.04 2.34 2.51 2ki0A1 GLU 23 HG3 0.03 -0.05 -0.03 -0.04 2.34 2.26 2ki0A1 ALA 24 H 0.06 0.55 -0.22 -0.55 8.40 8.25 2ki0A1 ALA 24 HA 0.02 0.07 0.33 -0.75 4.34 4.01 2ki0A1 ALA 24 HB3 0.05 0.03 0.06 -0.04 1.41 1.51 2ki0A1 LYS 25 H 0.04 0.57 -0.13 -0.55 8.42 8.34 2ki0A1 LYS 25 HA 0.01 0.02 0.44 -0.75 4.32 4.04 2ki0A1 LYS 25 HB2 0.02 0.10 0.18 -0.04 1.87 2.12 2ki0A1 LYS 25 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 2ki0A1 LYS 25 HG2 0.01 -0.05 0.03 -0.04 1.46 1.41 2ki0A1 LYS 25 HG3 0.03 0.05 0.06 -0.04 1.46 1.55 2ki0A1 LYS 25 HD2 0.01 -0.06 -0.05 -0.04 1.69 1.55 2ki0A1 LYS 25 HD3 0.02 0.02 -0.15 -0.04 1.68 1.53 2ki0A1 LYS 25 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2ki0A1 LYS 25 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2ki0A1 LYS 26 H 0.02 0.51 -0.17 -0.55 8.42 8.23 2ki0A1 LYS 26 HA 0.01 0.05 0.41 -0.75 4.32 4.03 2ki0A1 LYS 26 HB2 0.02 0.03 0.12 -0.04 1.87 1.99 2ki0A1 LYS 26 HB3 0.01 -0.06 0.00 -0.04 1.79 1.70 2ki0A1 LYS 26 HG2 0.01 -0.04 0.01 -0.04 1.46 1.40 2ki0A1 LYS 26 HG3 0.01 0.05 0.00 -0.04 1.46 1.48 2ki0A1 LYS 26 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.57 2ki0A1 LYS 26 HD3 0.02 -0.02 -0.17 -0.04 1.68 1.46 2ki0A1 LYS 26 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.87 2ki0A1 LYS 26 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 2ki0A1 ALA 27 H 0.01 0.63 0.02 -0.55 8.40 8.52 2ki0A1 ALA 27 HA 0.01 0.15 0.79 -0.75 4.34 4.53 2ki0A1 ALA 27 HB3 0.01 -0.01 0.03 -0.04 1.41 1.41 2ki0A1 ASN 28 H 0.01 0.36 -0.07 -0.55 8.53 8.28 2ki0A1 ASN 28 HA 0.01 0.16 0.38 -0.75 4.76 4.55 2ki0A1 ASN 28 HB2 0.00 -0.02 -0.17 -0.04 2.88 2.66 2ki0A1 ASN 28 HB3 0.00 0.08 0.05 -0.04 2.79 2.88 2ki0A1 ASN 28 HD21 0.00 0.07 0.07 -0.04 7.03 7.13 2ki0A1 ASN 28 HD22 -0.00 -0.07 0.04 -0.04 7.74 7.67 2ki0A1 ILE 29 H 0.01 0.01 -0.66 -0.55 8.25 7.06 2ki0A1 ILE 29 HA -0.00 -0.00 0.35 -0.75 4.18 3.77 2ki0A1 ILE 29 HB 0.00 -0.02 0.08 -0.04 1.89 1.91 2ki0A1 ILE 29 HG12 0.01 -0.00 -0.12 -0.04 1.49 1.34 2ki0A1 ILE 29 HG13 0.01 0.05 -0.24 -0.04 1.21 0.99 2ki0A1 ILE 29 HG23 0.01 0.05 -0.16 -0.04 0.93 0.78 2ki0A1 ILE 29 HD13 0.00 -0.02 -0.34 -0.04 0.88 0.49 2ki0A1 ARG 30 H -0.01 0.16 0.29 -0.55 8.46 8.34 2ki0A1 ARG 30 HA -0.04 0.09 0.54 -0.75 4.34 4.17 2ki0A1 ARG 30 HB2 -0.02 0.02 0.20 -0.04 1.90 2.06 2ki0A1 ARG 30 HB3 -0.04 -0.04 0.06 -0.04 1.80 1.74 2ki0A1 ARG 30 HG2 -0.01 0.03 0.07 -0.04 1.67 1.72 2ki0A1 ARG 30 HG3 -0.00 -0.00 0.16 -0.04 1.67 1.79 2ki0A1 ARG 30 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.10 2ki0A1 ARG 30 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.16 2ki0A1 VAL 31 H -0.12 0.30 0.23 -0.55 8.24 8.11 2ki0A1 VAL 31 HA -0.27 0.01 0.61 -0.75 4.13 3.73 2ki0A1 VAL 31 HB -0.92 -0.09 -0.09 -0.04 2.12 0.97 2ki0A1 VAL 31 HG13 -0.06 0.05 -0.28 -0.04 0.97 0.64 2ki0A1 VAL 31 HG23 0.02 0.02 -0.06 -0.04 0.95 0.89 2ki0A1 THR 32 H -0.52 0.22 0.09 -0.55 8.28 7.52 2ki0A1 THR 32 HA -0.48 0.13 0.57 -0.75 4.39 3.86 2ki0A1 THR 32 HB -0.39 0.04 0.04 -0.04 4.32 3.97 2ki0A1 THR 32 HG23 -1.17 0.01 -0.06 -0.04 1.22 -0.04 2ki0A1 PHE 33 H -0.27 0.26 0.04 -0.55 8.34 7.81 2ki0A1 PHE 33 HA 0.01 0.11 0.85 -0.75 4.62 4.83 2ki0A1 PHE 33 HB2 -0.13 0.06 0.09 -0.04 3.15 3.13 2ki0A1 PHE 33 HB3 -0.03 -0.02 -0.02 -0.04 3.06 2.95 2ki0A1 PHE 33 HD2 -0.05 -0.03 -0.12 -0.04 7.28 7.04 2ki0A1 PHE 33 HE2 -0.02 0.06 -0.18 -0.04 7.38 7.20 2ki0A1 PHE 33 HZ -0.02 0.04 -0.22 -0.04 7.32 7.08 2ki0A1 TRP 34 H 0.36 0.52 0.24 -0.55 7.97 8.54 2ki0A1 TRP 34 HA -0.12 0.12 0.65 -0.75 4.62 4.52 2ki0A1 TRP 34 HB2 -0.17 0.10 0.02 -0.04 3.23 3.14 2ki0A1 TRP 34 HB3 -0.06 -0.04 -0.10 -0.04 3.23 2.99 2ki0A1 TRP 34 HD1 -0.14 -0.00 -0.05 -0.04 7.22 6.99 2ki0A1 TRP 34 HE1 -0.24 0.02 -0.04 -0.04 10.20 9.90 2ki0A1 TRP 34 HE3 -0.65 0.03 -0.13 -0.04 7.59 6.80 2ki0A1 TRP 34 HZ2 -0.37 0.01 -0.04 -0.04 7.44 7.00 2ki0A1 TRP 34 HZ3 -0.68 0.20 0.03 -0.04 7.13 6.63 2ki0A1 TRP 34 HH2 -0.53 0.03 -0.00 -0.04 7.19 6.65 2ki0A1 GLY 35 H 0.11 0.17 0.02 -0.55 8.43 8.19 2ki0A1 GLY 35 HA2 0.10 0.20 0.54 -0.51 4.01 4.34 2ki0A1 GLY 35 HA3 0.07 0.02 0.34 -0.51 4.01 3.94 2ki0A1 ASP 36 H 0.24 0.27 -0.81 -0.55 8.40 7.55 2ki0A1 ASP 36 HA 0.20 0.08 0.10 -0.75 4.63 4.26 2ki0A1 ASP 36 HB2 0.33 -0.01 -0.05 -0.04 2.71 2.95 2ki0A1 ASP 36 HB3 0.21 -0.02 0.05 -0.04 2.70 2.90