============================================================================= 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 5.934 12.707 -3.229 -99.200 -91.000 TRP6 9 1.020 5.397 15.019 -2.872 -99.200 -91.000 PHE 33 1.000 13.034 12.973 5.184 -99.200 -91.000 TRP 34 1.040 8.688 16.551 -2.545 -99.200 -91.000 TRP6 34 1.020 9.272 14.223 -2.505 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ki0A4 GLY 1 HA2 0.00 -0.07 0.23 -0.51 4.01 3.67 2ki0A4 GLY 1 HA3 0.00 -0.04 0.17 -0.51 4.01 3.64 2ki0A4 SER 2 H 0.01 0.21 0.18 -0.55 8.46 8.30 2ki0A4 SER 2 HA 0.01 0.16 0.74 -0.75 4.49 4.64 2ki0A4 SER 2 HB2 0.01 -0.04 -0.03 -0.04 3.95 3.85 2ki0A4 SER 2 HB3 0.01 -0.01 0.09 -0.04 3.93 3.97 2ki0A4 GLY 3 H 0.01 0.39 0.22 -0.55 8.43 8.51 2ki0A4 GLY 3 HA2 0.01 0.06 0.40 -0.51 4.01 3.97 2ki0A4 GLY 3 HA3 0.01 0.04 0.40 -0.51 4.01 3.95 2ki0A4 GLN 4 H 0.01 0.15 0.16 -0.55 8.47 8.24 2ki0A4 GLN 4 HA 0.01 0.09 0.43 -0.75 4.36 4.14 2ki0A4 GLN 4 HB2 0.01 -0.01 0.14 -0.04 2.15 2.25 2ki0A4 GLN 4 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 2ki0A4 GLN 4 HG2 0.01 0.01 0.01 -0.04 2.40 2.40 2ki0A4 GLN 4 HG3 0.02 -0.01 0.01 -0.04 2.39 2.37 2ki0A4 GLN 4 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.93 2ki0A4 GLN 4 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 2ki0A4 VAL 5 H 0.01 -0.02 -0.19 -0.55 8.24 7.48 2ki0A4 VAL 5 HA 0.01 -0.01 0.48 -0.75 4.13 3.85 2ki0A4 VAL 5 HB 0.01 0.01 0.03 -0.04 2.12 2.12 2ki0A4 VAL 5 HG13 0.00 -0.00 -0.01 -0.04 0.97 0.92 2ki0A4 VAL 5 HG23 0.00 0.00 0.03 -0.04 0.95 0.95 2ki0A4 ARG 6 H 0.01 0.23 0.31 -0.55 8.46 8.46 2ki0A4 ARG 6 HA 0.02 0.08 0.53 -0.75 4.34 4.21 2ki0A4 ARG 6 HB2 0.03 -0.06 0.15 -0.04 1.90 1.99 2ki0A4 ARG 6 HB3 0.02 0.16 -0.23 -0.04 1.80 1.71 2ki0A4 ARG 6 HG2 0.02 0.03 -0.04 -0.04 1.67 1.64 2ki0A4 ARG 6 HG3 0.04 0.00 -0.24 -0.04 1.67 1.43 2ki0A4 ARG 6 HD2 0.03 -0.04 -0.03 -0.04 3.22 3.14 2ki0A4 ARG 6 HD3 0.02 0.11 -0.06 -0.04 3.22 3.26 2ki0A4 THR 7 H 0.05 0.22 0.20 -0.55 8.28 8.20 2ki0A4 THR 7 HA 0.03 0.17 0.77 -0.75 4.39 4.61 2ki0A4 THR 7 HB 0.10 0.01 0.04 -0.04 4.32 4.43 2ki0A4 THR 7 HG23 0.12 0.05 0.03 -0.04 1.22 1.37 2ki0A4 ILE 8 H 0.09 0.13 0.14 -0.55 8.25 8.06 2ki0A4 ILE 8 HA 0.13 0.20 0.77 -0.75 4.18 4.53 2ki0A4 ILE 8 HB 0.13 -0.09 0.10 -0.04 1.89 1.98 2ki0A4 ILE 8 HG12 -0.05 -0.13 0.14 -0.04 1.49 1.42 2ki0A4 ILE 8 HG13 0.14 0.10 -0.08 -0.04 1.21 1.32 2ki0A4 ILE 8 HG23 0.04 0.08 -0.16 -0.04 0.93 0.85 2ki0A4 ILE 8 HD13 -0.10 0.04 -0.00 -0.04 0.88 0.78 2ki0A4 TRP 9 H 0.23 0.12 0.00 -0.55 7.97 7.77 2ki0A4 TRP 9 HA -0.10 0.16 0.58 -0.75 4.62 4.50 2ki0A4 TRP 9 HB2 -0.19 0.02 -0.25 -0.04 3.23 2.78 2ki0A4 TRP 9 HB3 -0.23 -0.02 0.18 -0.04 3.23 3.11 2ki0A4 TRP 9 HD1 -0.31 0.05 -0.04 -0.04 7.22 6.89 2ki0A4 TRP 9 HE1 -0.42 0.01 -0.01 -0.04 10.20 9.74 2ki0A4 TRP 9 HE3 -0.44 -0.06 -0.17 -0.04 7.59 6.87 2ki0A4 TRP 9 HZ2 -0.46 0.02 -0.03 -0.04 7.44 6.93 2ki0A4 TRP 9 HZ3 -0.35 -0.05 -0.11 -0.04 7.13 6.58 2ki0A4 TRP 9 HH2 -0.41 0.01 -0.05 -0.04 7.19 6.70 2ki0A4 VAL 10 H 0.34 0.37 0.18 -0.55 8.24 8.58 2ki0A4 VAL 10 HA 0.26 0.17 0.83 -0.75 4.13 4.64 2ki0A4 VAL 10 HB 0.19 -0.20 0.16 -0.04 2.12 2.23 2ki0A4 VAL 10 HG13 0.17 0.01 -0.11 -0.04 0.97 1.01 2ki0A4 VAL 10 HG23 0.38 0.04 -0.10 -0.04 0.95 1.23 2ki0A4 GLY 11 H 0.19 -0.10 0.22 -0.55 8.43 8.20 2ki0A4 GLY 11 HA2 0.19 0.18 0.59 -0.51 4.01 4.46 2ki0A4 GLY 11 HA3 0.23 0.00 0.34 -0.51 4.01 4.07 2ki0A4 GLY 12 H 0.12 -0.04 0.14 -0.55 8.43 8.11 2ki0A4 GLY 12 HA2 0.03 0.21 0.60 -0.51 4.01 4.34 2ki0A4 GLY 12 HA3 0.06 0.07 0.32 -0.51 4.01 3.96 2ki0A4 THR 13 H 0.06 -0.03 0.13 -0.55 8.28 7.90 2ki0A4 THR 13 HA 0.05 0.24 0.64 -0.75 4.39 4.56 2ki0A4 THR 13 HB 0.05 -0.06 0.20 -0.04 4.32 4.47 2ki0A4 THR 13 HG23 0.09 0.02 0.14 -0.04 1.22 1.43 2ki0A4 PRO 14 HA 0.01 0.18 0.40 -0.51 4.44 4.52 2ki0A4 PRO 14 HB2 0.01 -0.04 0.08 -0.04 2.28 2.30 2ki0A4 PRO 14 HB3 0.01 0.10 0.11 -0.04 2.02 2.21 2ki0A4 PRO 14 HG2 0.02 0.07 0.12 -0.04 2.03 2.19 2ki0A4 PRO 14 HG3 0.02 0.12 0.13 -0.04 2.03 2.25 2ki0A4 PRO 14 HD2 0.03 -0.00 0.27 -0.04 3.68 3.94 2ki0A4 PRO 14 HD3 0.03 0.20 0.28 -0.04 3.65 4.12 2ki0A4 GLU 15 H 0.02 -0.14 -0.07 -0.55 8.60 7.87 2ki0A4 GLU 15 HA 0.00 0.18 0.45 -0.75 4.29 4.17 2ki0A4 GLU 15 HB2 0.01 -0.01 0.13 -0.04 2.09 2.18 2ki0A4 GLU 15 HB3 0.01 0.22 -0.12 -0.04 1.99 2.06 2ki0A4 GLU 15 HG2 0.01 -0.06 -0.13 -0.04 2.34 2.12 2ki0A4 GLU 15 HG3 0.02 -0.03 -0.18 -0.04 2.34 2.10 2ki0A4 GLU 16 H 0.03 -0.00 0.06 -0.55 8.60 8.14 2ki0A4 GLU 16 HA 0.04 0.16 0.41 -0.75 4.29 4.15 2ki0A4 GLU 16 HB2 0.07 -0.04 0.14 -0.04 2.09 2.22 2ki0A4 GLU 16 HB3 0.07 0.09 0.11 -0.04 1.99 2.22 2ki0A4 GLU 16 HG2 0.04 0.08 0.03 -0.04 2.34 2.45 2ki0A4 GLU 16 HG3 0.04 -0.12 0.11 -0.04 2.34 2.33 2ki0A4 LEU 17 H 0.03 0.06 -0.23 -0.55 8.37 7.68 2ki0A4 LEU 17 HA 0.05 0.06 0.34 -0.75 4.35 4.05 2ki0A4 LEU 17 HB2 -0.05 0.03 -0.08 -0.04 1.64 1.50 2ki0A4 LEU 17 HB3 -0.19 0.13 -0.13 -0.04 1.64 1.41 2ki0A4 LEU 17 HG 0.02 -0.25 -0.03 -0.04 1.64 1.34 2ki0A4 LEU 17 HD13 -0.05 0.10 -0.20 -0.04 0.93 0.74 2ki0A4 LEU 17 HD23 -0.32 0.03 -0.11 -0.04 0.89 0.44 2ki0A4 LYS 18 H 0.00 0.27 -0.55 -0.55 8.42 7.59 2ki0A4 LYS 18 HA -0.02 0.10 0.38 -0.75 4.32 4.02 2ki0A4 LYS 18 HB2 0.01 0.12 0.13 -0.04 1.87 2.08 2ki0A4 LYS 18 HB3 -0.00 0.02 0.03 -0.04 1.79 1.80 2ki0A4 LYS 18 HG2 -0.01 -0.10 0.03 -0.04 1.46 1.34 2ki0A4 LYS 18 HG3 -0.01 0.05 0.04 -0.04 1.46 1.50 2ki0A4 LYS 18 HD2 -0.02 0.04 -0.02 -0.04 1.69 1.64 2ki0A4 LYS 18 HD3 -0.05 -0.07 -0.15 -0.04 1.68 1.38 2ki0A4 LYS 18 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 2ki0A4 LYS 18 HE3 -0.02 0.03 -0.00 -0.04 2.99 2.96 2ki0A4 LYS 19 H 0.03 0.26 -0.06 -0.55 8.42 8.10 2ki0A4 LYS 19 HA 0.03 0.08 0.37 -0.75 4.32 4.04 2ki0A4 LYS 19 HB2 0.05 0.02 0.11 -0.04 1.87 2.01 2ki0A4 LYS 19 HB3 0.04 0.03 0.06 -0.04 1.79 1.87 2ki0A4 LYS 19 HG2 0.03 0.04 0.08 -0.04 1.46 1.58 2ki0A4 LYS 19 HG3 0.03 -0.00 0.01 -0.04 1.46 1.46 2ki0A4 LYS 19 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 2ki0A4 LYS 19 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.56 2ki0A4 LYS 19 HE2 0.02 0.05 -0.05 -0.04 2.99 2.97 2ki0A4 LYS 19 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 2ki0A4 LEU 20 H 0.09 0.62 -0.07 -0.55 8.37 8.47 2ki0A4 LEU 20 HA 0.09 0.06 0.39 -0.75 4.35 4.13 2ki0A4 LEU 20 HB2 0.26 0.00 0.05 -0.04 1.64 1.91 2ki0A4 LEU 20 HB3 0.16 0.02 0.00 -0.04 1.64 1.78 2ki0A4 LEU 20 HG 0.11 0.07 0.05 -0.04 1.64 1.82 2ki0A4 LEU 20 HD13 0.15 -0.03 -0.06 -0.04 0.93 0.95 2ki0A4 LEU 20 HD23 0.07 0.02 -0.06 -0.04 0.89 0.87 2ki0A4 LYS 21 H 0.14 0.54 -0.16 -0.55 8.42 8.38 2ki0A4 LYS 21 HA 0.24 0.02 0.46 -0.75 4.32 4.29 2ki0A4 LYS 21 HB2 0.00 -0.01 0.11 -0.04 1.87 1.92 2ki0A4 LYS 21 HB3 0.02 0.06 0.14 -0.04 1.79 1.97 2ki0A4 LYS 21 HG2 -0.02 -0.03 -0.04 -0.04 1.46 1.33 2ki0A4 LYS 21 HG3 0.03 0.01 -0.18 -0.04 1.46 1.28 2ki0A4 LYS 21 HD2 0.12 -0.01 0.05 -0.04 1.69 1.81 2ki0A4 LYS 21 HD3 0.18 -0.03 -0.01 -0.04 1.68 1.79 2ki0A4 LYS 21 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2ki0A4 LYS 21 HE3 0.03 0.01 -0.05 -0.04 2.99 2.94 2ki0A4 GLU 22 H 0.05 0.56 -0.26 -0.55 8.60 8.40 2ki0A4 GLU 22 HA 0.03 0.04 0.47 -0.75 4.29 4.08 2ki0A4 GLU 22 HB2 0.02 0.02 0.10 -0.04 2.09 2.19 2ki0A4 GLU 22 HB3 0.03 0.11 0.18 -0.04 1.99 2.27 2ki0A4 GLU 22 HG2 0.02 -0.02 -0.16 -0.04 2.34 2.14 2ki0A4 GLU 22 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 2ki0A4 GLU 23 H 0.05 0.59 -0.06 -0.55 8.60 8.63 2ki0A4 GLU 23 HA 0.03 -0.04 0.41 -0.75 4.29 3.93 2ki0A4 GLU 23 HB2 0.05 0.11 0.15 -0.04 2.09 2.36 2ki0A4 GLU 23 HB3 0.03 -0.04 0.00 -0.04 1.99 1.94 2ki0A4 GLU 23 HG2 0.03 -0.04 0.02 -0.04 2.34 2.30 2ki0A4 GLU 23 HG3 0.04 0.12 0.03 -0.04 2.34 2.48 2ki0A4 ALA 24 H 0.06 0.53 -0.29 -0.55 8.40 8.16 2ki0A4 ALA 24 HA 0.02 0.15 0.32 -0.75 4.34 4.07 2ki0A4 ALA 24 HB3 0.05 0.03 0.05 -0.04 1.41 1.50 2ki0A4 LYS 25 H 0.03 0.36 -0.48 -0.55 8.42 7.78 2ki0A4 LYS 25 HA 0.02 0.12 0.73 -0.75 4.32 4.43 2ki0A4 LYS 25 HB2 0.02 0.08 0.14 -0.04 1.87 2.08 2ki0A4 LYS 25 HB3 0.02 -0.06 0.09 -0.04 1.79 1.79 2ki0A4 LYS 25 HG2 0.02 -0.02 -0.04 -0.04 1.46 1.38 2ki0A4 LYS 25 HG3 0.04 0.07 -0.11 -0.04 1.46 1.41 2ki0A4 LYS 25 HD2 0.03 -0.05 -0.05 -0.04 1.69 1.57 2ki0A4 LYS 25 HD3 0.02 0.00 -0.08 -0.04 1.68 1.59 2ki0A4 LYS 25 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2ki0A4 LYS 25 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2ki0A4 LYS 26 H 0.02 0.39 0.15 -0.55 8.42 8.42 2ki0A4 LYS 26 HA 0.01 0.16 0.76 -0.75 4.32 4.50 2ki0A4 LYS 26 HB2 0.02 -0.02 -0.02 -0.04 1.87 1.81 2ki0A4 LYS 26 HB3 0.01 -0.04 0.05 -0.04 1.79 1.78 2ki0A4 LYS 26 HG2 0.02 0.07 -0.09 -0.04 1.46 1.41 2ki0A4 LYS 26 HG3 0.01 -0.07 -0.05 -0.04 1.46 1.31 2ki0A4 LYS 26 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 2ki0A4 LYS 26 HD3 0.01 0.11 -0.08 -0.04 1.68 1.68 2ki0A4 LYS 26 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 2ki0A4 LYS 26 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 2ki0A4 ALA 27 H 0.02 0.49 0.21 -0.55 8.40 8.57 2ki0A4 ALA 27 HA 0.01 0.16 0.76 -0.75 4.34 4.52 2ki0A4 ALA 27 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 2ki0A4 ASN 28 H 0.01 0.10 -0.14 -0.55 8.53 7.95 2ki0A4 ASN 28 HA 0.00 0.28 0.30 -0.75 4.76 4.59 2ki0A4 ASN 28 HB2 0.00 -0.04 -0.23 -0.04 2.88 2.58 2ki0A4 ASN 28 HB3 0.00 0.08 0.01 -0.04 2.79 2.84 2ki0A4 ASN 28 HD21 0.00 0.09 0.07 -0.04 7.03 7.15 2ki0A4 ASN 28 HD22 -0.00 -0.06 0.05 -0.04 7.74 7.68 2ki0A4 ILE 29 H 0.01 0.02 -0.64 -0.55 8.25 7.08 2ki0A4 ILE 29 HA -0.00 0.02 0.29 -0.75 4.18 3.74 2ki0A4 ILE 29 HB 0.00 -0.03 0.08 -0.04 1.89 1.91 2ki0A4 ILE 29 HG12 0.02 0.04 -0.12 -0.04 1.49 1.39 2ki0A4 ILE 29 HG13 0.02 -0.02 -0.24 -0.04 1.21 0.93 2ki0A4 ILE 29 HG23 0.01 0.03 -0.25 -0.04 0.93 0.67 2ki0A4 ILE 29 HD13 0.01 0.04 -0.35 -0.04 0.88 0.54 2ki0A4 ARG 30 H -0.01 0.03 0.22 -0.55 8.46 8.14 2ki0A4 ARG 30 HA -0.06 0.09 0.59 -0.75 4.34 4.21 2ki0A4 ARG 30 HB2 -0.02 0.16 0.17 -0.04 1.90 2.16 2ki0A4 ARG 30 HB3 -0.06 -0.03 0.04 -0.04 1.80 1.71 2ki0A4 ARG 30 HG2 -0.03 0.04 0.07 -0.04 1.67 1.70 2ki0A4 ARG 30 HG3 -0.02 -0.03 0.10 -0.04 1.67 1.68 2ki0A4 ARG 30 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2ki0A4 ARG 30 HD3 -0.03 -0.01 0.00 -0.04 3.22 3.14 2ki0A4 VAL 31 H -0.15 0.28 0.25 -0.55 8.24 8.07 2ki0A4 VAL 31 HA -0.20 0.04 0.66 -0.75 4.13 3.88 2ki0A4 VAL 31 HB -0.74 -0.09 -0.06 -0.04 2.12 1.18 2ki0A4 VAL 31 HG13 -0.02 0.07 -0.29 -0.04 0.97 0.69 2ki0A4 VAL 31 HG23 -0.17 0.02 -0.07 -0.04 0.95 0.69 2ki0A4 THR 32 H -0.45 0.19 0.11 -0.55 8.28 7.59 2ki0A4 THR 32 HA -0.53 0.14 0.70 -0.75 4.39 3.95 2ki0A4 THR 32 HB -0.14 0.02 0.03 -0.04 4.32 4.19 2ki0A4 THR 32 HG23 -0.90 0.01 -0.04 -0.04 1.22 0.25 2ki0A4 PHE 33 H -0.38 0.24 0.08 -0.55 8.34 7.74 2ki0A4 PHE 33 HA 0.04 0.24 0.96 -0.75 4.62 5.10 2ki0A4 PHE 33 HB2 -0.11 0.02 0.11 -0.04 3.15 3.13 2ki0A4 PHE 33 HB3 -0.03 0.06 0.02 -0.04 3.06 3.07 2ki0A4 PHE 33 HD2 -0.00 0.03 -0.11 -0.04 7.28 7.15 2ki0A4 PHE 33 HE2 0.01 -0.01 -0.10 -0.04 7.38 7.24 2ki0A4 PHE 33 HZ 0.01 0.03 -0.18 -0.04 7.32 7.14 2ki0A4 TRP 34 H 0.41 0.59 0.37 -0.55 7.97 8.79 2ki0A4 TRP 34 HA -0.16 0.13 0.62 -0.75 4.62 4.46 2ki0A4 TRP 34 HB2 -0.23 -0.00 -0.05 -0.04 3.23 2.91 2ki0A4 TRP 34 HB3 -0.13 -0.00 -0.11 -0.04 3.23 2.95 2ki0A4 TRP 34 HD1 -0.19 0.01 -0.04 -0.04 7.22 6.95 2ki0A4 TRP 34 HE1 -0.25 0.02 -0.03 -0.04 10.20 9.90 2ki0A4 TRP 34 HE3 -0.57 0.10 -0.03 -0.04 7.59 7.06 2ki0A4 TRP 34 HZ2 -0.33 0.01 -0.03 -0.04 7.44 7.05 2ki0A4 TRP 34 HZ3 -0.49 0.11 -0.07 -0.04 7.13 6.64 2ki0A4 TRP 34 HH2 -0.40 0.04 0.01 -0.04 7.19 6.80 2ki0A4 GLY 35 H 0.08 0.18 0.05 -0.55 8.43 8.20 2ki0A4 GLY 35 HA2 0.06 0.17 0.61 -0.51 4.01 4.34 2ki0A4 GLY 35 HA3 0.06 0.05 0.38 -0.51 4.01 3.99 2ki0A4 ASP 36 H 0.19 0.39 -0.77 -0.55 8.40 7.66 2ki0A4 ASP 36 HA 0.20 0.09 0.05 -0.75 4.63 4.23 2ki0A4 ASP 36 HB2 0.28 -0.01 -0.14 -0.04 2.71 2.79 2ki0A4 ASP 36 HB3 0.16 -0.09 -0.19 -0.04 2.70 2.54