============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 6 1.040 -38.042 10.609 39.607 -99.200 -91.000 TRP6 6 1.020 -39.044 9.033 38.200 -99.200 -91.000 TYR 18 0.840 -39.949 -1.176 43.076 -99.200 -91.000 TYR 19 0.840 -42.903 4.574 37.433 -99.200 -91.000 PHE 20 1.000 -36.719 3.435 46.370 -99.200 -91.000 HIS 22 0.900 -32.797 7.323 44.516 -99.200 -91.000 TRP 29 1.040 -49.016 1.314 38.674 -99.200 -91.000 TRP6 29 1.020 -48.260 -0.404 37.262 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6cA1 LYS 1 HA -0.05 -0.08 0.12 -0.75 4.32 3.55 1i6cA1 LYS 1 HB2 -0.11 -0.08 0.03 -0.04 1.87 1.67 1i6cA1 LYS 1 HB3 -0.06 -0.01 0.02 -0.04 1.79 1.70 1i6cA1 LYS 1 HG2 -0.05 0.00 -0.02 -0.04 1.46 1.35 1i6cA1 LYS 1 HG3 -0.08 0.02 -0.15 -0.04 1.46 1.20 1i6cA1 LYS 1 HD2 -0.07 -0.02 -0.02 -0.04 1.69 1.54 1i6cA1 LYS 1 HD3 -0.06 -0.00 -0.03 -0.04 1.68 1.55 1i6cA1 LYS 1 HE2 -0.11 -0.00 -0.04 -0.04 2.99 2.80 1i6cA1 LYS 1 HE3 -0.15 -0.09 -0.03 -0.04 2.99 2.69 1i6cA1 LEU 2 H -0.15 0.03 0.00 -0.55 8.37 7.71 1i6cA1 LEU 2 HA -0.07 0.05 -0.07 -0.75 4.35 3.51 1i6cA1 LEU 2 HB2 -0.19 -0.02 -0.22 -0.04 1.64 1.17 1i6cA1 LEU 2 HB3 -0.02 -0.01 -0.29 -0.04 1.64 1.28 1i6cA1 LEU 2 HG -0.37 -0.01 0.05 -0.04 1.64 1.26 1i6cA1 LEU 2 HD13 -0.62 0.03 -0.06 -0.04 0.93 0.23 1i6cA1 LEU 2 HD23 -0.02 0.01 -0.16 -0.04 0.89 0.67 1i6cA1 PRO 3 HA -0.22 -0.05 -0.37 -0.51 4.44 3.30 1i6cA1 PRO 3 HB2 -0.17 0.01 -0.02 -0.04 2.28 2.06 1i6cA1 PRO 3 HB3 -1.13 -0.04 0.03 -0.04 2.02 0.84 1i6cA1 PRO 3 HG2 -0.14 0.09 0.03 -0.04 2.03 1.97 1i6cA1 PRO 3 HG3 -0.29 -0.02 -0.02 -0.04 2.03 1.66 1i6cA1 PRO 3 HD2 -0.20 0.17 -0.10 -0.04 3.68 3.51 1i6cA1 PRO 3 HD3 -0.42 0.00 0.14 -0.04 3.65 3.33 1i6cA1 PRO 4 HA 0.07 -0.04 0.52 -0.51 4.44 4.47 1i6cA1 PRO 4 HB2 0.02 0.02 0.12 -0.04 2.28 2.40 1i6cA1 PRO 4 HB3 0.02 -0.01 0.15 -0.04 2.02 2.14 1i6cA1 PRO 4 HG2 0.00 0.09 0.18 -0.04 2.03 2.26 1i6cA1 PRO 4 HG3 -0.00 0.02 0.09 -0.04 2.03 2.10 1i6cA1 PRO 4 HD2 -0.03 0.28 0.09 -0.04 3.68 3.98 1i6cA1 PRO 4 HD3 -0.01 0.04 0.15 -0.04 3.65 3.79 1i6cA1 GLY 5 H 0.07 0.14 0.33 -0.55 8.43 8.43 1i6cA1 GLY 5 HA2 -0.14 0.04 0.43 -0.51 4.01 3.83 1i6cA1 GLY 5 HA3 0.02 -0.05 0.75 -0.51 4.01 4.23 1i6cA1 TRP 6 H 0.21 0.21 0.16 -0.55 7.97 8.00 1i6cA1 TRP 6 HA -0.04 0.27 0.85 -0.75 4.62 4.95 1i6cA1 TRP 6 HB2 0.02 0.08 0.10 -0.04 3.23 3.40 1i6cA1 TRP 6 HB3 -0.04 0.04 -0.31 -0.04 3.23 2.87 1i6cA1 TRP 6 HD1 -0.05 0.19 0.06 -0.04 7.22 7.37 1i6cA1 TRP 6 HE1 -0.01 -0.00 -0.01 -0.04 10.20 10.13 1i6cA1 TRP 6 HE3 0.12 0.03 -0.21 -0.04 7.59 7.48 1i6cA1 TRP 6 HZ2 0.02 0.01 -0.01 -0.04 7.44 7.42 1i6cA1 TRP 6 HZ3 0.20 -0.01 -0.10 -0.04 7.13 7.18 1i6cA1 TRP 6 HH2 0.16 0.02 0.00 -0.04 7.19 7.33 1i6cA1 GLU 7 H 0.55 0.49 0.26 -0.55 8.60 9.36 1i6cA1 GLU 7 HA -0.54 0.06 0.14 -0.75 4.29 3.20 1i6cA1 GLU 7 HB2 0.10 0.09 -0.01 -0.04 2.09 2.22 1i6cA1 GLU 7 HB3 0.17 -0.05 -0.06 -0.04 1.99 2.00 1i6cA1 GLU 7 HG2 -0.17 0.14 0.02 -0.04 2.34 2.28 1i6cA1 GLU 7 HG3 -0.21 -0.01 0.11 -0.04 2.34 2.19 1i6cA1 LYS 8 H -0.23 0.11 0.08 -0.55 8.42 7.84 1i6cA1 LYS 8 HA -0.40 0.12 0.76 -0.75 4.32 4.05 1i6cA1 LYS 8 HB2 -0.08 -0.01 0.12 -0.04 1.87 1.86 1i6cA1 LYS 8 HB3 -0.20 -0.02 0.18 -0.04 1.79 1.71 1i6cA1 LYS 8 HG2 -0.81 0.06 -0.07 -0.04 1.46 0.60 1i6cA1 LYS 8 HG3 -0.26 -0.00 -0.02 -0.04 1.46 1.13 1i6cA1 LYS 8 HD2 -0.26 -0.02 -0.42 -0.04 1.69 0.95 1i6cA1 LYS 8 HD3 -0.19 -0.00 -0.11 -0.04 1.68 1.34 1i6cA1 LYS 8 HE2 -0.17 -0.01 0.05 -0.04 2.99 2.81 1i6cA1 LYS 8 HE3 -0.13 -0.02 -0.04 -0.04 2.99 2.76 1i6cA1 ARG 9 H -0.46 0.79 0.29 -0.55 8.46 8.52 1i6cA1 ARG 9 HA -0.27 0.11 0.79 -0.75 4.34 4.21 1i6cA1 ARG 9 HB2 -1.22 -0.04 -0.06 -0.04 1.90 0.54 1i6cA1 ARG 9 HB3 -0.55 0.06 -0.11 -0.04 1.80 1.16 1i6cA1 ARG 9 HG2 -0.16 0.05 -0.29 -0.04 1.67 1.23 1i6cA1 ARG 9 HG3 -0.08 0.12 -0.31 -0.04 1.67 1.35 1i6cA1 ARG 9 HD2 -0.44 -0.02 -0.13 -0.04 3.22 2.59 1i6cA1 ARG 9 HD3 -0.22 0.01 -0.09 -0.04 3.22 2.88 1i6cA1 MET 10 H -0.19 0.19 0.14 -0.55 8.47 8.07 1i6cA1 MET 10 HA -0.03 0.03 0.79 -0.75 4.52 4.56 1i6cA1 MET 10 HB2 -0.05 0.02 0.08 -0.04 2.15 2.16 1i6cA1 MET 10 HB3 0.00 0.03 -0.19 -0.04 2.03 1.83 1i6cA1 MET 10 HG2 -0.02 -0.02 0.01 -0.04 2.63 2.55 1i6cA1 MET 10 HG3 -0.04 0.03 -0.01 -0.04 2.56 2.50 1i6cA1 MET 10 HE3 0.06 0.01 -0.20 -0.04 2.10 1.92 1i6cA1 SER 11 H 0.17 0.40 0.18 -0.55 8.46 8.67 1i6cA1 SER 11 HA 0.30 0.11 0.58 -0.75 4.49 4.74 1i6cA1 SER 11 HB2 0.09 0.00 0.01 -0.04 3.95 4.02 1i6cA1 SER 11 HB3 0.26 0.21 0.16 -0.04 3.93 4.52 1i6cA1 ARG 12 H 0.10 0.44 0.10 -0.55 8.46 8.54 1i6cA1 ARG 12 HA 0.03 0.10 0.36 -0.75 4.34 4.07 1i6cA1 ARG 12 HB2 0.01 0.02 0.13 -0.04 1.90 2.02 1i6cA1 ARG 12 HB3 0.01 0.02 0.05 -0.04 1.80 1.84 1i6cA1 ARG 12 HG2 0.03 0.04 0.08 -0.04 1.67 1.77 1i6cA1 ARG 12 HG3 0.02 -0.00 0.02 -0.04 1.67 1.66 1i6cA1 ARG 12 HD2 -0.00 0.00 0.06 -0.04 3.22 3.23 1i6cA1 ARG 12 HD3 -0.01 0.00 0.03 -0.04 3.22 3.20 1i6cA1 SER 13 H 0.04 0.47 -0.54 -0.55 8.46 7.88 1i6cA1 SER 13 HA 0.01 0.13 0.49 -0.75 4.49 4.36 1i6cA1 SER 13 HB2 0.01 0.08 -0.14 -0.04 3.95 3.85 1i6cA1 SER 13 HB3 0.01 -0.08 -0.01 -0.04 3.93 3.81 1i6cA1 SER 14 H 0.03 0.08 -0.01 -0.55 8.46 8.01 1i6cA1 SER 14 HA 0.03 0.03 0.36 -0.75 4.49 4.16 1i6cA1 SER 14 HB2 0.01 -0.04 -0.01 -0.04 3.95 3.86 1i6cA1 SER 14 HB3 0.01 -0.00 0.02 -0.04 3.93 3.92 1i6cA1 GLY 15 H 0.05 0.16 0.05 -0.55 8.43 8.14 1i6cA1 GLY 15 HA2 0.03 0.05 0.23 -0.51 4.01 3.81 1i6cA1 GLY 15 HA3 0.04 0.16 0.77 -0.51 4.01 4.48 1i6cA1 ARG 16 H 0.12 0.16 0.15 -0.55 8.46 8.34 1i6cA1 ARG 16 HA 0.20 0.13 0.84 -0.75 4.34 4.76 1i6cA1 ARG 16 HB2 0.18 -0.04 -0.04 -0.04 1.90 1.95 1i6cA1 ARG 16 HB3 0.41 0.26 -0.22 -0.04 1.80 2.21 1i6cA1 ARG 16 HG2 -0.04 0.02 -0.04 -0.04 1.67 1.57 1i6cA1 ARG 16 HG3 0.21 0.02 0.04 -0.04 1.67 1.90 1i6cA1 ARG 16 HD2 0.05 0.23 -0.33 -0.04 3.22 3.12 1i6cA1 ARG 16 HD3 -0.00 -0.06 -0.20 -0.04 3.22 2.91 1i6cA1 VAL 17 H 0.26 0.19 0.19 -0.55 8.24 8.33 1i6cA1 VAL 17 HA 0.07 0.05 0.94 -0.75 4.13 4.43 1i6cA1 VAL 17 HB -0.00 -0.04 0.09 -0.04 2.12 2.13 1i6cA1 VAL 17 HG13 0.08 0.01 0.08 -0.04 0.97 1.10 1i6cA1 VAL 17 HG23 -0.24 0.01 -0.21 -0.04 0.95 0.48 1i6cA1 TYR 18 H -0.11 0.76 0.36 -0.55 8.29 8.75 1i6cA1 TYR 18 HA 0.36 0.17 0.84 -0.75 4.56 5.18 1i6cA1 TYR 18 HB2 0.24 0.19 0.17 -0.04 3.06 3.62 1i6cA1 TYR 18 HB3 0.21 -0.03 -0.13 -0.04 2.98 2.98 1i6cA1 TYR 18 HD2 0.15 0.01 -0.11 -0.04 7.15 7.17 1i6cA1 TYR 18 HE2 -0.00 -0.02 -0.25 -0.04 6.85 6.54 1i6cA1 TYR 19 H 0.52 0.68 0.13 -0.55 8.29 9.07 1i6cA1 TYR 19 HA 0.17 0.17 0.90 -0.75 4.56 5.04 1i6cA1 TYR 19 HB2 0.05 -0.31 -0.15 -0.04 3.06 2.61 1i6cA1 TYR 19 HB3 0.04 0.11 -0.10 -0.04 2.98 2.99 1i6cA1 TYR 19 HD2 -0.01 -0.03 -0.38 -0.04 7.15 6.69 1i6cA1 TYR 19 HE2 -0.14 0.03 -0.14 -0.04 6.85 6.56 1i6cA1 PHE 20 H 0.49 0.46 0.19 -0.55 8.34 8.92 1i6cA1 PHE 20 HA 0.27 0.30 0.86 -0.75 4.62 5.29 1i6cA1 PHE 20 HB2 0.27 -0.04 -0.24 -0.04 3.15 3.10 1i6cA1 PHE 20 HB3 0.19 0.13 0.06 -0.04 3.06 3.40 1i6cA1 PHE 20 HD2 0.25 -0.05 -0.29 -0.04 7.28 7.16 1i6cA1 PHE 20 HE2 -0.05 -0.04 -0.21 -0.04 7.38 7.04 1i6cA1 PHE 20 HZ 0.02 0.04 -0.05 -0.04 7.32 7.29 1i6cA1 ASN 21 H -0.30 0.52 0.29 -0.55 8.53 8.49 1i6cA1 ASN 21 HA -0.01 0.33 0.97 -0.75 4.76 5.31 1i6cA1 ASN 21 HB2 -0.07 0.03 0.08 -0.04 2.88 2.87 1i6cA1 ASN 21 HB3 -0.16 -0.21 0.14 -0.04 2.79 2.52 1i6cA1 ASN 21 HD21 -0.03 0.04 0.09 -0.04 7.03 7.10 1i6cA1 ASN 21 HD22 -0.04 -0.01 -0.03 -0.04 7.74 7.62 1i6cA1 HIS 22 H 0.14 0.91 0.25 -0.55 8.41 9.16 1i6cA1 HIS 22 HA 0.03 0.04 0.25 -0.75 4.63 4.20 1i6cA1 HIS 22 HB2 0.03 0.01 0.18 -0.04 3.26 3.44 1i6cA1 HIS 22 HB3 0.06 0.02 -0.06 -0.04 3.20 3.19 1i6cA1 HIS 22 HD2 0.22 -0.04 -0.37 -0.04 6.97 6.74 1i6cA1 HIS 22 HE1 0.06 -0.01 -0.09 -0.04 7.75 7.67 1i6cA1 ILE 23 H 0.07 0.19 0.10 -0.55 8.25 8.07 1i6cA1 ILE 23 HA 0.04 0.18 0.52 -0.75 4.18 4.16 1i6cA1 ILE 23 HB 0.03 0.04 0.03 -0.04 1.89 1.95 1i6cA1 ILE 23 HG12 0.08 -0.06 0.18 -0.04 1.49 1.65 1i6cA1 ILE 23 HG13 0.03 0.05 0.14 -0.04 1.21 1.39 1i6cA1 ILE 23 HG23 0.07 -0.01 -0.05 -0.04 0.93 0.90 1i6cA1 ILE 23 HD13 0.03 0.01 -0.07 -0.04 0.88 0.81 1i6cA1 THR 24 H -0.02 0.00 -0.01 -0.55 8.28 7.70 1i6cA1 THR 24 HA -0.01 0.12 0.64 -0.75 4.39 4.38 1i6cA1 THR 24 HB -0.05 -0.09 0.02 -0.04 4.32 4.16 1i6cA1 THR 24 HG23 -0.02 0.02 -0.20 -0.04 1.22 0.98 1i6cA1 ASN 25 H -0.13 -0.03 -0.35 -0.55 8.53 7.48 1i6cA1 ASN 25 HA -0.15 0.16 0.31 -0.75 4.76 4.33 1i6cA1 ASN 25 HB2 0.06 0.06 -0.16 -0.04 2.88 2.80 1i6cA1 ASN 25 HB3 0.05 0.14 0.26 -0.04 2.79 3.20 1i6cA1 ASN 25 HD21 0.10 0.02 0.08 -0.04 7.03 7.19 1i6cA1 ASN 25 HD22 0.15 -0.06 -0.02 -0.04 7.74 7.76 1i6cA1 ALA 26 H -0.31 0.28 0.13 -0.55 8.40 7.95 1i6cA1 ALA 26 HA 0.07 0.16 0.80 -0.75 4.34 4.62 1i6cA1 ALA 26 HB3 -0.00 0.03 -0.13 -0.04 1.41 1.27 1i6cA1 SER 27 H 0.18 0.20 0.11 -0.55 8.46 8.40 1i6cA1 SER 27 HA 0.47 0.16 0.83 -0.75 4.49 5.20 1i6cA1 SER 27 HB2 0.05 0.03 0.00 -0.04 3.95 3.99 1i6cA1 SER 27 HB3 0.27 -0.02 0.01 -0.04 3.93 4.15 1i6cA1 GLN 28 H 0.35 0.65 0.38 -0.55 8.47 9.31 1i6cA1 GLN 28 HA 0.20 0.18 0.61 -0.75 4.36 4.60 1i6cA1 GLN 28 HB2 0.13 -0.09 0.18 -0.04 2.15 2.34 1i6cA1 GLN 28 HB3 0.11 0.13 -0.05 -0.04 2.02 2.16 1i6cA1 GLN 28 HG2 0.11 0.13 -0.02 -0.04 2.40 2.59 1i6cA1 GLN 28 HG3 0.09 -0.19 0.07 -0.04 2.39 2.32 1i6cA1 GLN 28 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.90 1i6cA1 GLN 28 HE22 -0.07 -0.05 0.01 -0.04 7.69 7.54 1i6cA1 TRP 29 H 0.27 0.16 0.16 -0.55 7.97 8.01 1i6cA1 TRP 29 HA 0.33 0.10 0.65 -0.75 4.62 4.94 1i6cA1 TRP 29 HB2 0.15 0.10 -0.01 -0.04 3.23 3.43 1i6cA1 TRP 29 HB3 0.07 -0.02 0.02 -0.04 3.23 3.27 1i6cA1 TRP 29 HD1 0.00 -0.01 -0.03 -0.04 7.22 7.14 1i6cA1 TRP 29 HE1 0.01 0.00 0.03 -0.04 10.20 10.21 1i6cA1 TRP 29 HE3 0.16 0.19 0.14 -0.04 7.59 8.04 1i6cA1 TRP 29 HZ2 0.05 -0.01 0.03 -0.04 7.44 7.47 1i6cA1 TRP 29 HZ3 0.10 -0.08 0.10 -0.04 7.13 7.21 1i6cA1 TRP 29 HH2 0.07 -0.02 0.04 -0.04 7.19 7.24 1i6cA1 GLU 30 H -0.06 0.11 -0.03 -0.55 8.60 8.07 1i6cA1 GLU 30 HA -0.46 0.19 0.43 -0.75 4.29 3.70 1i6cA1 GLU 30 HB2 -0.08 -0.04 -0.04 -0.04 2.09 1.89 1i6cA1 GLU 30 HB3 -0.19 -0.05 0.05 -0.04 1.99 1.76 1i6cA1 GLU 30 HG2 -0.27 0.15 -0.57 -0.04 2.34 1.60 1i6cA1 GLU 30 HG3 -0.14 0.04 -0.13 -0.04 2.34 2.07 1i6cA1 ARG 31 H -0.90 0.25 0.12 -0.55 8.46 7.38 1i6cA1 ARG 31 HA -0.53 0.08 0.63 -0.75 4.34 3.77 1i6cA1 ARG 31 HB2 -0.33 0.01 0.11 -0.04 1.90 1.65 1i6cA1 ARG 31 HB3 -0.32 0.06 0.17 -0.04 1.80 1.67 1i6cA1 ARG 31 HG2 -0.07 -0.07 -0.17 -0.04 1.67 1.32 1i6cA1 ARG 31 HG3 0.05 -0.01 -0.01 -0.04 1.67 1.67 1i6cA1 ARG 31 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1i6cA1 ARG 31 HD3 -0.08 0.01 0.02 -0.04 3.22 3.13 1i6cA1 PRO 32 HA -0.28 0.06 -0.02 -0.51 4.44 3.69 1i6cA1 PRO 32 HB2 -0.30 0.05 -0.04 -0.04 2.28 1.94 1i6cA1 PRO 32 HB3 -0.46 -0.01 0.06 -0.04 2.02 1.57 1i6cA1 PRO 32 HG2 -0.41 0.01 -0.01 -0.04 2.03 1.58 1i6cA1 PRO 32 HG3 -1.16 0.03 0.04 -0.04 2.03 0.90 1i6cA1 PRO 32 HD2 -0.61 0.07 0.11 -0.04 3.68 3.21 1i6cA1 PRO 32 HD3 -1.10 0.23 0.21 -0.04 3.65 2.95 1i6cA1 SER 33 H -0.18 0.10 -0.63 -0.55 8.46 7.21 1i6cA1 SER 33 HA -0.08 0.05 0.23 -0.75 4.49 3.93 1i6cA1 SER 33 HB2 -0.05 0.01 -0.42 -0.04 3.95 3.46 1i6cA1 SER 33 HB3 -0.07 0.15 0.10 -0.04 3.93 4.06 1i6cA1 GLY 34 H -0.03 0.18 -0.12 -0.55 8.43 7.91 1i6cA1 GLY 34 HA2 0.04 0.01 0.38 -0.51 4.01 3.92 1i6cA1 GLY 34 HA3 0.01 0.19 0.57 -0.51 4.01 4.27 1i6cA1 ASN 35 H -0.01 0.36 -0.37 -0.55 8.53 7.97 1i6cA1 ASN 35 HA -0.00 0.14 0.51 -0.75 4.76 4.65 1i6cA1 ASN 35 HB2 -0.00 -0.05 0.09 -0.04 2.88 2.87 1i6cA1 ASN 35 HB3 -0.00 0.02 0.05 -0.04 2.79 2.82 1i6cA1 ASN 35 HD21 0.01 0.00 0.10 -0.04 7.03 7.10 1i6cA1 ASN 35 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.70 1i6cA1 SER 36 H -0.01 0.14 0.09 -0.55 8.46 8.14 1i6cA1 SER 36 HA -0.02 0.09 0.69 -0.75 4.49 4.50 1i6cA1 SER 36 HB2 -0.01 0.02 0.08 -0.04 3.95 4.00 1i6cA1 SER 36 HB3 -0.01 0.03 0.03 -0.04 3.93 3.94 1i6cA1 SER 37 H -0.03 0.13 0.03 -0.55 8.46 8.05 1i6cA1 SER 37 HA -0.05 0.24 0.73 -0.75 4.49 4.66 1i6cA1 SER 37 HB2 -0.05 0.08 0.11 -0.04 3.95 4.05 1i6cA1 SER 37 HB3 -0.04 -0.09 0.08 -0.04 3.93 3.84 1i6cA1 SER 38 H -0.03 0.16 -0.04 -0.55 8.46 8.00 1i6cA1 SER 38 HA -0.01 0.03 0.37 -0.75 4.49 4.12 1i6cA1 SER 38 HB2 -0.01 0.14 0.23 -0.04 3.95 4.26 1i6cA1 SER 38 HB3 -0.01 0.02 0.08 -0.04 3.93 3.98 1i6cA1 GLY 39 H -0.02 0.50 -0.25 -0.55 8.43 8.11 1i6cA1 GLY 39 HA2 -0.03 0.08 -0.53 -0.51 4.01 3.03 1i6cA1 GLY 39 HA3 -0.02 0.07 0.23 -0.51 4.01 3.79