============================================================================= 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 6.610 12.552 -3.945 -99.200 -91.000 TRP6 9 1.020 6.177 14.915 -3.962 -99.200 -91.000 PHE 33 1.000 12.284 13.066 5.492 -99.200 -91.000 TRP 34 1.040 9.243 16.633 -2.799 -99.200 -91.000 TRP6 34 1.020 9.700 14.286 -2.618 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ki0A19 GLY 1 HA2 0.00 -0.11 0.25 -0.51 4.01 3.65 2ki0A19 GLY 1 HA3 0.00 0.01 0.18 -0.51 4.01 3.69 2ki0A19 SER 2 H 0.00 0.09 0.11 -0.55 8.46 8.11 2ki0A19 SER 2 HA 0.00 0.08 0.37 -0.75 4.49 4.18 2ki0A19 SER 2 HB2 0.00 -0.02 0.04 -0.04 3.95 3.93 2ki0A19 SER 2 HB3 0.00 0.00 0.10 -0.04 3.93 4.00 2ki0A19 GLY 3 H 0.00 0.19 -0.23 -0.55 8.43 7.85 2ki0A19 GLY 3 HA2 0.00 0.09 0.35 -0.51 4.01 3.95 2ki0A19 GLY 3 HA3 0.00 0.04 0.32 -0.51 4.01 3.86 2ki0A19 GLN 4 H 0.00 0.29 0.17 -0.55 8.47 8.39 2ki0A19 GLN 4 HA 0.01 0.13 0.60 -0.75 4.36 4.34 2ki0A19 GLN 4 HB2 0.01 0.01 0.01 -0.04 2.15 2.13 2ki0A19 GLN 4 HB3 0.01 0.11 -0.09 -0.04 2.02 2.01 2ki0A19 GLN 4 HG2 0.01 -0.03 -0.03 -0.04 2.40 2.30 2ki0A19 GLN 4 HG3 0.01 -0.06 -0.12 -0.04 2.39 2.17 2ki0A19 GLN 4 HE21 0.01 0.03 -0.06 -0.04 6.97 6.91 2ki0A19 GLN 4 HE22 0.01 0.02 -0.05 -0.04 7.69 7.63 2ki0A19 VAL 5 H 0.01 0.31 0.15 -0.55 8.24 8.15 2ki0A19 VAL 5 HA 0.01 0.08 0.60 -0.75 4.13 4.06 2ki0A19 VAL 5 HB 0.01 -0.02 -0.01 -0.04 2.12 2.06 2ki0A19 VAL 5 HG13 0.01 0.01 -0.01 -0.04 0.97 0.93 2ki0A19 VAL 5 HG23 0.00 0.03 -0.25 -0.04 0.95 0.69 2ki0A19 ARG 6 H 0.01 0.31 0.30 -0.55 8.46 8.52 2ki0A19 ARG 6 HA 0.02 0.10 0.37 -0.75 4.34 4.08 2ki0A19 ARG 6 HB2 0.03 0.01 0.15 -0.04 1.90 2.04 2ki0A19 ARG 6 HB3 0.02 0.10 0.10 -0.04 1.80 1.98 2ki0A19 ARG 6 HG2 0.01 -0.09 -0.15 -0.04 1.67 1.40 2ki0A19 ARG 6 HG3 0.02 0.06 -0.18 -0.04 1.67 1.53 2ki0A19 ARG 6 HD2 0.03 0.01 -0.06 -0.04 3.22 3.15 2ki0A19 ARG 6 HD3 0.02 0.02 -0.05 -0.04 3.22 3.16 2ki0A19 THR 7 H 0.04 0.25 0.20 -0.55 8.28 8.22 2ki0A19 THR 7 HA 0.02 0.20 0.76 -0.75 4.39 4.63 2ki0A19 THR 7 HB 0.08 0.01 -0.01 -0.04 4.32 4.36 2ki0A19 THR 7 HG23 0.10 0.04 -0.01 -0.04 1.22 1.32 2ki0A19 ILE 8 H 0.06 0.17 0.18 -0.55 8.25 8.11 2ki0A19 ILE 8 HA 0.12 0.19 0.84 -0.75 4.18 4.58 2ki0A19 ILE 8 HB 0.09 -0.06 0.15 -0.04 1.89 2.03 2ki0A19 ILE 8 HG12 -0.14 -0.21 0.17 -0.04 1.49 1.27 2ki0A19 ILE 8 HG13 0.05 -0.00 -0.04 -0.04 1.21 1.17 2ki0A19 ILE 8 HG23 0.01 0.08 -0.16 -0.04 0.93 0.82 2ki0A19 ILE 8 HD13 -0.11 0.03 0.02 -0.04 0.88 0.78 2ki0A19 TRP 9 H 0.23 0.11 0.12 -0.55 7.97 7.89 2ki0A19 TRP 9 HA 0.08 0.18 0.62 -0.75 4.62 4.75 2ki0A19 TRP 9 HB2 -0.15 -0.00 -0.22 -0.04 3.23 2.82 2ki0A19 TRP 9 HB3 -0.20 -0.01 0.14 -0.04 3.23 3.12 2ki0A19 TRP 9 HD1 -0.25 0.03 -0.07 -0.04 7.22 6.88 2ki0A19 TRP 9 HE1 -0.44 0.01 -0.01 -0.04 10.20 9.72 2ki0A19 TRP 9 HE3 -0.42 -0.04 0.02 -0.04 7.59 7.11 2ki0A19 TRP 9 HZ2 -0.57 0.02 -0.02 -0.04 7.44 6.83 2ki0A19 TRP 9 HZ3 -0.42 -0.05 -0.05 -0.04 7.13 6.58 2ki0A19 TRP 9 HH2 -0.57 0.01 -0.03 -0.04 7.19 6.56 2ki0A19 VAL 10 H 0.24 0.16 0.17 -0.55 8.24 8.26 2ki0A19 VAL 10 HA 0.22 0.16 0.71 -0.75 4.13 4.47 2ki0A19 VAL 10 HB 0.19 -0.07 0.15 -0.04 2.12 2.34 2ki0A19 VAL 10 HG13 0.15 0.02 0.09 -0.04 0.97 1.19 2ki0A19 VAL 10 HG23 0.34 -0.00 0.05 -0.04 0.95 1.29 2ki0A19 GLY 11 H 0.19 0.16 0.17 -0.55 8.43 8.40 2ki0A19 GLY 11 HA2 0.27 0.11 0.53 -0.51 4.01 4.41 2ki0A19 GLY 11 HA3 0.18 0.08 0.41 -0.51 4.01 4.16 2ki0A19 GLY 12 H 0.27 0.28 -0.56 -0.55 8.43 7.88 2ki0A19 GLY 12 HA2 0.13 -0.03 0.20 -0.51 4.01 3.80 2ki0A19 GLY 12 HA3 0.06 0.15 0.31 -0.51 4.01 4.03 2ki0A19 THR 13 H 0.13 -0.10 -0.33 -0.55 8.28 7.43 2ki0A19 THR 13 HA 0.04 0.27 0.26 -0.75 4.39 4.21 2ki0A19 THR 13 HB 0.07 -0.17 0.12 -0.04 4.32 4.30 2ki0A19 THR 13 HG23 0.05 0.01 0.04 -0.04 1.22 1.27 2ki0A19 PRO 14 HA -0.04 0.11 0.42 -0.51 4.44 4.42 2ki0A19 PRO 14 HB2 -0.00 0.02 0.02 -0.04 2.28 2.27 2ki0A19 PRO 14 HB3 -0.02 0.07 0.10 -0.04 2.02 2.13 2ki0A19 PRO 14 HG2 -0.00 0.06 0.10 -0.04 2.03 2.14 2ki0A19 PRO 14 HG3 -0.02 0.11 0.12 -0.04 2.03 2.20 2ki0A19 PRO 14 HD2 0.01 0.04 0.23 -0.04 3.68 3.93 2ki0A19 PRO 14 HD3 0.01 0.34 0.27 -0.04 3.65 4.23 2ki0A19 GLU 15 H 0.02 0.09 -0.38 -0.55 8.60 7.78 2ki0A19 GLU 15 HA 0.01 0.16 0.37 -0.75 4.29 4.07 2ki0A19 GLU 15 HB2 0.02 0.02 0.06 -0.04 2.09 2.15 2ki0A19 GLU 15 HB3 0.03 -0.04 -0.01 -0.04 1.99 1.94 2ki0A19 GLU 15 HG2 0.02 0.01 -0.00 -0.04 2.34 2.33 2ki0A19 GLU 15 HG3 0.02 0.01 0.02 -0.04 2.34 2.36 2ki0A19 GLU 16 H 0.03 0.33 -0.31 -0.55 8.60 8.11 2ki0A19 GLU 16 HA 0.05 0.19 0.61 -0.75 4.29 4.38 2ki0A19 GLU 16 HB2 0.11 0.05 0.13 -0.04 2.09 2.33 2ki0A19 GLU 16 HB3 0.12 -0.01 0.07 -0.04 1.99 2.12 2ki0A19 GLU 16 HG2 0.06 -0.07 -0.09 -0.04 2.34 2.20 2ki0A19 GLU 16 HG3 0.10 -0.04 0.03 -0.04 2.34 2.39 2ki0A19 LEU 17 H 0.00 0.58 0.05 -0.55 8.37 8.45 2ki0A19 LEU 17 HA -0.04 -0.09 0.38 -0.75 4.35 3.84 2ki0A19 LEU 17 HB2 -0.08 0.09 0.03 -0.04 1.64 1.64 2ki0A19 LEU 17 HB3 -0.14 0.05 -0.00 -0.04 1.64 1.50 2ki0A19 LEU 17 HG -0.21 -0.06 -0.19 -0.04 1.64 1.13 2ki0A19 LEU 17 HD13 -0.22 0.02 -0.17 -0.04 0.93 0.52 2ki0A19 LEU 17 HD23 -0.90 -0.02 -0.06 -0.04 0.89 -0.12 2ki0A19 LYS 18 H 0.00 0.12 -0.88 -0.55 8.42 7.10 2ki0A19 LYS 18 HA -0.01 0.08 0.40 -0.75 4.32 4.04 2ki0A19 LYS 18 HB2 0.01 0.13 -0.02 -0.04 1.87 1.95 2ki0A19 LYS 18 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.74 2ki0A19 LYS 18 HG2 -0.00 -0.03 0.03 -0.04 1.46 1.42 2ki0A19 LYS 18 HG3 -0.00 0.19 0.04 -0.04 1.46 1.64 2ki0A19 LYS 18 HD2 0.01 0.08 0.08 -0.04 1.69 1.81 2ki0A19 LYS 18 HD3 0.01 -0.03 0.02 -0.04 1.68 1.63 2ki0A19 LYS 18 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2ki0A19 LYS 18 HE3 -0.00 0.03 -0.07 -0.04 2.99 2.91 2ki0A19 LYS 19 H 0.03 0.40 -0.20 -0.55 8.42 8.10 2ki0A19 LYS 19 HA 0.03 0.19 0.84 -0.75 4.32 4.62 2ki0A19 LYS 19 HB2 0.04 0.01 0.08 -0.04 1.87 1.96 2ki0A19 LYS 19 HB3 0.03 -0.01 0.02 -0.04 1.79 1.79 2ki0A19 LYS 19 HG2 0.02 0.08 -0.10 -0.04 1.46 1.42 2ki0A19 LYS 19 HG3 0.02 -0.04 -0.33 -0.04 1.46 1.08 2ki0A19 LYS 19 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 2ki0A19 LYS 19 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 2ki0A19 LYS 19 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2ki0A19 LYS 19 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 2ki0A19 LEU 20 H 0.08 0.61 0.23 -0.55 8.37 8.74 2ki0A19 LEU 20 HA 0.09 0.07 0.29 -0.75 4.35 4.04 2ki0A19 LEU 20 HB2 0.22 0.00 -0.10 -0.04 1.64 1.72 2ki0A19 LEU 20 HB3 0.27 0.02 -0.08 -0.04 1.64 1.80 2ki0A19 LEU 20 HG 0.16 -0.08 -0.01 -0.04 1.64 1.67 2ki0A19 LEU 20 HD13 0.07 0.02 -0.02 -0.04 0.93 0.95 2ki0A19 LEU 20 HD23 0.08 0.01 0.04 -0.04 0.89 0.98 2ki0A19 LYS 21 H 0.08 0.19 -0.19 -0.55 8.42 7.94 2ki0A19 LYS 21 HA 0.17 0.08 0.37 -0.75 4.32 4.18 2ki0A19 LYS 21 HB2 -0.04 -0.08 0.06 -0.04 1.87 1.77 2ki0A19 LYS 21 HB3 -0.00 0.17 0.00 -0.04 1.79 1.92 2ki0A19 LYS 21 HG2 -0.04 0.00 -0.04 -0.04 1.46 1.34 2ki0A19 LYS 21 HG3 0.01 0.04 -0.15 -0.04 1.46 1.31 2ki0A19 LYS 21 HD2 0.08 0.02 0.03 -0.04 1.69 1.79 2ki0A19 LYS 21 HD3 0.08 -0.06 -0.03 -0.04 1.68 1.64 2ki0A19 LYS 21 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.88 2ki0A19 LYS 21 HE3 0.01 0.03 -0.04 -0.04 2.99 2.94 2ki0A19 GLU 22 H 0.04 0.13 -0.51 -0.55 8.60 7.71 2ki0A19 GLU 22 HA 0.02 0.10 0.49 -0.75 4.29 4.15 2ki0A19 GLU 22 HB2 0.02 0.04 0.06 -0.04 2.09 2.16 2ki0A19 GLU 22 HB3 0.02 0.10 0.15 -0.04 1.99 2.23 2ki0A19 GLU 22 HG2 0.02 -0.03 -0.11 -0.04 2.34 2.18 2ki0A19 GLU 22 HG3 0.01 -0.00 0.04 -0.04 2.34 2.35 2ki0A19 GLU 23 H 0.04 0.58 -0.03 -0.55 8.60 8.64 2ki0A19 GLU 23 HA 0.02 -0.01 0.35 -0.75 4.29 3.91 2ki0A19 GLU 23 HB2 0.05 0.08 0.11 -0.04 2.09 2.28 2ki0A19 GLU 23 HB3 0.03 -0.03 -0.03 -0.04 1.99 1.92 2ki0A19 GLU 23 HG2 0.02 -0.01 -0.00 -0.04 2.34 2.31 2ki0A19 GLU 23 HG3 0.03 0.11 0.00 -0.04 2.34 2.44 2ki0A19 ALA 24 H 0.06 0.46 -0.28 -0.55 8.40 8.09 2ki0A19 ALA 24 HA 0.02 0.15 0.24 -0.75 4.34 3.99 2ki0A19 ALA 24 HB3 0.06 0.01 0.02 -0.04 1.41 1.45 2ki0A19 LYS 25 H 0.03 0.24 -0.64 -0.55 8.42 7.49 2ki0A19 LYS 25 HA 0.01 0.14 0.80 -0.75 4.32 4.51 2ki0A19 LYS 25 HB2 0.02 0.06 0.13 -0.04 1.87 2.04 2ki0A19 LYS 25 HB3 0.01 -0.07 0.05 -0.04 1.79 1.73 2ki0A19 LYS 25 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 2ki0A19 LYS 25 HG3 0.03 0.03 -0.22 -0.04 1.46 1.26 2ki0A19 LYS 25 HD2 0.01 -0.07 -0.05 -0.04 1.69 1.54 2ki0A19 LYS 25 HD3 0.01 0.03 -0.05 -0.04 1.68 1.63 2ki0A19 LYS 25 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2ki0A19 LYS 25 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2ki0A19 LYS 26 H 0.02 0.45 0.18 -0.55 8.42 8.52 2ki0A19 LYS 26 HA 0.01 0.03 0.51 -0.75 4.32 4.12 2ki0A19 LYS 26 HB2 0.01 -0.00 0.03 -0.04 1.87 1.87 2ki0A19 LYS 26 HB3 0.01 -0.04 0.09 -0.04 1.79 1.81 2ki0A19 LYS 26 HG2 0.01 -0.07 -0.03 -0.04 1.46 1.33 2ki0A19 LYS 26 HG3 0.01 -0.01 -0.10 -0.04 1.46 1.32 2ki0A19 LYS 26 HD2 0.01 0.05 0.11 -0.04 1.69 1.81 2ki0A19 LYS 26 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 2ki0A19 LYS 26 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2ki0A19 LYS 26 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.92 2ki0A19 ALA 27 H 0.01 0.58 0.02 -0.55 8.40 8.47 2ki0A19 ALA 27 HA 0.01 0.15 0.79 -0.75 4.34 4.53 2ki0A19 ALA 27 HB3 0.01 -0.02 -0.02 -0.04 1.41 1.34 2ki0A19 ASN 28 H 0.00 0.08 0.15 -0.55 8.53 8.22 2ki0A19 ASN 28 HA 0.00 0.12 0.38 -0.75 4.76 4.51 2ki0A19 ASN 28 HB2 0.00 0.01 0.18 -0.04 2.88 3.03 2ki0A19 ASN 28 HB3 0.00 -0.06 0.22 -0.04 2.79 2.92 2ki0A19 ASN 28 HD21 0.00 0.42 -0.01 -0.04 7.03 7.41 2ki0A19 ASN 28 HD22 0.00 -0.08 -0.02 -0.04 7.74 7.60 2ki0A19 ILE 29 H 0.00 -0.07 -0.57 -0.55 8.25 7.06 2ki0A19 ILE 29 HA -0.00 -0.05 0.41 -0.75 4.18 3.78 2ki0A19 ILE 29 HB 0.00 0.02 0.05 -0.04 1.89 1.92 2ki0A19 ILE 29 HG12 0.01 -0.08 -0.17 -0.04 1.49 1.21 2ki0A19 ILE 29 HG13 0.01 0.13 -0.25 -0.04 1.21 1.05 2ki0A19 ILE 29 HG23 0.01 -0.04 -0.24 -0.04 0.93 0.62 2ki0A19 ILE 29 HD13 0.01 -0.03 -0.46 -0.04 0.88 0.36 2ki0A19 ARG 30 H -0.01 0.16 0.34 -0.55 8.46 8.39 2ki0A19 ARG 30 HA -0.04 0.23 0.91 -0.75 4.34 4.68 2ki0A19 ARG 30 HB2 -0.06 0.00 0.15 -0.04 1.90 1.95 2ki0A19 ARG 30 HB3 -0.03 0.04 0.12 -0.04 1.80 1.89 2ki0A19 ARG 30 HG2 -0.01 0.03 0.10 -0.04 1.67 1.75 2ki0A19 ARG 30 HG3 -0.03 -0.11 -0.08 -0.04 1.67 1.42 2ki0A19 ARG 30 HD2 0.01 -0.07 -0.06 -0.04 3.22 3.06 2ki0A19 ARG 30 HD3 -0.03 0.02 -0.03 -0.04 3.22 3.14 2ki0A19 VAL 31 H -0.13 0.34 0.25 -0.55 8.24 8.15 2ki0A19 VAL 31 HA -0.22 0.01 0.61 -0.75 4.13 3.78 2ki0A19 VAL 31 HB -0.72 -0.10 -0.02 -0.04 2.12 1.24 2ki0A19 VAL 31 HG13 -0.02 0.03 -0.23 -0.04 0.97 0.71 2ki0A19 VAL 31 HG23 -0.08 0.02 -0.09 -0.04 0.95 0.76 2ki0A19 THR 32 H -0.52 0.22 0.16 -0.55 8.28 7.58 2ki0A19 THR 32 HA -0.64 0.13 0.41 -0.75 4.39 3.54 2ki0A19 THR 32 HB -0.43 0.02 0.02 -0.04 4.32 3.89 2ki0A19 THR 32 HG23 -1.33 0.01 -0.04 -0.04 1.22 -0.18 2ki0A19 PHE 33 H -0.46 0.27 0.05 -0.55 8.34 7.64 2ki0A19 PHE 33 HA 0.00 0.12 0.90 -0.75 4.62 4.89 2ki0A19 PHE 33 HB2 -0.14 0.07 0.11 -0.04 3.15 3.14 2ki0A19 PHE 33 HB3 -0.04 -0.01 0.03 -0.04 3.06 3.00 2ki0A19 PHE 33 HD2 -0.05 -0.02 -0.08 -0.04 7.28 7.10 2ki0A19 PHE 33 HE2 -0.02 0.01 -0.14 -0.04 7.38 7.19 2ki0A19 PHE 33 HZ -0.02 0.04 -0.23 -0.04 7.32 7.07 2ki0A19 TRP 34 H 0.37 0.44 0.23 -0.55 7.97 8.48 2ki0A19 TRP 34 HA -0.13 0.14 0.65 -0.75 4.62 4.52 2ki0A19 TRP 34 HB2 -0.19 0.05 0.01 -0.04 3.23 3.06 2ki0A19 TRP 34 HB3 -0.07 -0.01 -0.10 -0.04 3.23 3.01 2ki0A19 TRP 34 HD1 -0.15 0.00 -0.04 -0.04 7.22 7.00 2ki0A19 TRP 34 HE1 -0.24 0.02 -0.03 -0.04 10.20 9.91 2ki0A19 TRP 34 HE3 -0.64 0.04 -0.15 -0.04 7.59 6.81 2ki0A19 TRP 34 HZ2 -0.36 0.02 -0.03 -0.04 7.44 7.02 2ki0A19 TRP 34 HZ3 -0.63 0.16 -0.03 -0.04 7.13 6.59 2ki0A19 TRP 34 HH2 -0.50 0.03 0.01 -0.04 7.19 6.69 2ki0A19 GLY 35 H 0.11 0.17 0.04 -0.55 8.43 8.20 2ki0A19 GLY 35 HA2 0.09 0.19 0.54 -0.51 4.01 4.32 2ki0A19 GLY 35 HA3 0.07 0.03 0.35 -0.51 4.01 3.95 2ki0A19 ASP 36 H 0.23 0.32 -0.79 -0.55 8.40 7.61 2ki0A19 ASP 36 HA 0.21 0.09 0.11 -0.75 4.63 4.28 2ki0A19 ASP 36 HB2 0.33 -0.01 -0.04 -0.04 2.71 2.95 2ki0A19 ASP 36 HB3 0.20 -0.02 0.06 -0.04 2.70 2.90