============================================================================= 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 8 1.040 -2.133 -6.388 -2.470 -99.200 -91.000 TRP6 8 1.020 -1.665 -6.660 -0.196 -99.200 -91.000 TYR 11 0.840 -1.783 6.273 0.518 -99.200 -91.000 TYR 19 0.840 3.292 3.795 2.203 -99.200 -91.000 TYR 20 0.840 2.808 -1.742 -3.861 -99.200 -91.000 TYR 21 0.840 -0.048 1.739 5.912 -99.200 -91.000 TRP 30 1.040 8.832 0.857 3.458 -99.200 -91.000 TRP6 30 1.020 9.715 2.847 2.575 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlyW6 GLY 1 HA2 0.01 -0.02 0.18 -0.51 4.01 3.67 2rlyW6 GLY 1 HA3 0.01 -0.03 0.13 -0.51 4.01 3.61 2rlyW6 ALA 2 H 0.01 0.16 0.03 -0.55 8.40 8.06 2rlyW6 ALA 2 HA 0.01 0.08 0.64 -0.75 4.34 4.33 2rlyW6 ALA 2 HB3 0.01 -0.00 0.07 -0.04 1.41 1.45 2rlyW6 THR 3 H 0.02 0.23 0.19 -0.55 8.28 8.17 2rlyW6 THR 3 HA 0.04 0.09 0.68 -0.75 4.39 4.45 2rlyW6 THR 3 HB 0.05 -0.01 -0.03 -0.04 4.32 4.28 2rlyW6 THR 3 HG23 0.02 0.03 -0.07 -0.04 1.22 1.17 2rlyW6 ALA 4 H 0.08 0.20 0.12 -0.55 8.40 8.24 2rlyW6 ALA 4 HA 0.04 0.14 0.83 -0.75 4.34 4.59 2rlyW6 ALA 4 HB3 0.02 0.02 -0.13 -0.04 1.41 1.28 2rlyW6 VAL 5 H 0.05 0.17 0.09 -0.55 8.24 8.01 2rlyW6 VAL 5 HA 0.40 0.01 0.63 -0.75 4.13 4.41 2rlyW6 VAL 5 HB 0.07 0.10 -0.01 -0.04 2.12 2.24 2rlyW6 VAL 5 HG13 0.28 -0.00 -0.05 -0.04 0.97 1.15 2rlyW6 VAL 5 HG23 0.03 0.00 0.10 -0.04 0.95 1.05 2rlyW6 SER 6 H -0.60 0.06 0.08 -0.55 8.46 7.45 2rlyW6 SER 6 HA -0.48 0.23 0.66 -0.75 4.49 4.15 2rlyW6 SER 6 HB2 -2.42 0.00 0.02 -0.04 3.95 1.51 2rlyW6 SER 6 HB3 -0.70 -0.18 0.18 -0.04 3.93 3.18 2rlyW6 GLU 7 H -0.66 0.09 0.07 -0.55 8.60 7.56 2rlyW6 GLU 7 HA -0.30 0.18 0.65 -0.75 4.29 4.06 2rlyW6 GLU 7 HB2 -0.17 -0.25 0.07 -0.04 2.09 1.69 2rlyW6 GLU 7 HB3 -0.06 0.07 0.01 -0.04 1.99 1.97 2rlyW6 GLU 7 HG2 -0.20 -0.03 -0.06 -0.04 2.34 2.00 2rlyW6 GLU 7 HG3 -0.09 0.14 -0.12 -0.04 2.34 2.24 2rlyW6 TRP 8 H -0.05 0.32 0.09 -0.55 7.97 7.78 2rlyW6 TRP 8 HA 0.14 0.10 0.77 -0.75 4.62 4.87 2rlyW6 TRP 8 HB2 0.08 0.04 0.12 -0.04 3.23 3.44 2rlyW6 TRP 8 HB3 0.17 0.04 -0.05 -0.04 3.23 3.36 2rlyW6 TRP 8 HD1 -0.00 0.05 -0.05 -0.04 7.22 7.18 2rlyW6 TRP 8 HE1 -0.02 0.03 -0.01 -0.04 10.20 10.16 2rlyW6 TRP 8 HE3 0.09 0.11 -0.13 -0.04 7.59 7.61 2rlyW6 TRP 8 HZ2 -0.01 0.12 0.02 -0.04 7.44 7.52 2rlyW6 TRP 8 HZ3 0.02 -0.06 -0.02 -0.04 7.13 7.03 2rlyW6 TRP 8 HH2 -0.00 0.04 -0.01 -0.04 7.19 7.17 2rlyW6 THR 9 H 0.37 0.23 0.10 -0.55 8.28 8.43 2rlyW6 THR 9 HA 0.06 0.18 0.80 -0.75 4.39 4.69 2rlyW6 THR 9 HB 0.23 -0.02 0.04 -0.04 4.32 4.53 2rlyW6 THR 9 HG23 -0.17 0.04 0.00 -0.04 1.22 1.05 2rlyW6 GLU 10 H -0.23 0.18 0.15 -0.55 8.60 8.15 2rlyW6 GLU 10 HA -0.49 0.32 0.88 -0.75 4.29 4.25 2rlyW6 GLU 10 HB2 -0.26 -0.02 0.15 -0.04 2.09 1.92 2rlyW6 GLU 10 HB3 -0.31 0.01 -0.04 -0.04 1.99 1.61 2rlyW6 GLU 10 HG2 -0.31 0.06 -0.16 -0.04 2.34 1.88 2rlyW6 GLU 10 HG3 -0.10 -0.05 -0.19 -0.04 2.34 1.97 2rlyW6 TYR 11 H -0.57 0.75 0.17 -0.55 8.29 8.09 2rlyW6 TYR 11 HA -0.29 0.16 0.90 -0.75 4.56 4.57 2rlyW6 TYR 11 HB2 -1.44 0.02 0.08 -0.04 3.06 1.68 2rlyW6 TYR 11 HB3 -0.39 -0.01 -0.00 -0.04 2.98 2.53 2rlyW6 TYR 11 HD2 -0.23 -0.01 -0.11 -0.04 7.15 6.75 2rlyW6 TYR 11 HE2 -0.07 -0.02 -0.03 -0.04 6.85 6.69 2rlyW6 LYS 12 H -0.15 0.20 0.02 -0.55 8.42 7.93 2rlyW6 LYS 12 HA -0.08 0.19 0.76 -0.75 4.32 4.44 2rlyW6 LYS 12 HB2 -0.10 -0.03 -0.02 -0.04 1.87 1.68 2rlyW6 LYS 12 HB3 -0.06 -0.00 0.11 -0.04 1.79 1.80 2rlyW6 LYS 12 HG2 -0.01 0.07 -0.30 -0.04 1.46 1.17 2rlyW6 LYS 12 HG3 -0.02 -0.02 -0.39 -0.04 1.46 1.00 2rlyW6 LYS 12 HD2 -0.04 -0.02 -0.08 -0.04 1.69 1.51 2rlyW6 LYS 12 HD3 -0.03 -0.02 -0.06 -0.04 1.68 1.53 2rlyW6 LYS 12 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2rlyW6 LYS 12 HE3 0.00 -0.00 -0.09 -0.04 2.99 2.86 2rlyW6 THR 13 H 0.02 0.58 0.29 -0.55 8.28 8.62 2rlyW6 THR 13 HA 0.04 0.20 0.44 -0.75 4.39 4.31 2rlyW6 THR 13 HB 0.04 -0.11 0.18 -0.04 4.32 4.39 2rlyW6 THR 13 HG23 0.12 0.09 -0.03 -0.04 1.22 1.37 2rlyW6 ALA 14 H 0.04 0.20 0.17 -0.55 8.40 8.26 2rlyW6 ALA 14 HA 0.03 0.16 0.39 -0.75 4.34 4.17 2rlyW6 ALA 14 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 2rlyW6 ASP 15 H 0.09 -0.00 -0.48 -0.55 8.40 7.46 2rlyW6 ASP 15 HA 0.10 0.17 0.53 -0.75 4.63 4.68 2rlyW6 ASP 15 HB2 0.25 -0.02 0.06 -0.04 2.71 2.96 2rlyW6 ASP 15 HB3 0.29 -0.06 -0.00 -0.04 2.70 2.89 2rlyW6 GLY 16 H 0.07 0.40 -0.48 -0.55 8.43 7.86 2rlyW6 GLY 16 HA2 0.04 0.07 0.23 -0.51 4.01 3.84 2rlyW6 GLY 16 HA3 0.06 0.12 0.51 -0.51 4.01 4.18 2rlyW6 LYS 17 H 0.13 -0.07 -0.38 -0.55 8.42 7.54 2rlyW6 LYS 17 HA 0.10 0.21 0.79 -0.75 4.32 4.67 2rlyW6 LYS 17 HB2 0.41 -0.07 -0.09 -0.04 1.87 2.08 2rlyW6 LYS 17 HB3 0.29 0.06 -0.06 -0.04 1.79 2.05 2rlyW6 LYS 17 HG2 0.21 0.06 -0.35 -0.04 1.46 1.33 2rlyW6 LYS 17 HG3 0.32 -0.02 -0.09 -0.04 1.46 1.63 2rlyW6 LYS 17 HD2 0.13 -0.03 -0.08 -0.04 1.69 1.68 2rlyW6 LYS 17 HD3 0.11 0.08 -0.31 -0.04 1.68 1.52 2rlyW6 LYS 17 HE2 0.06 -0.04 -0.05 -0.04 2.99 2.93 2rlyW6 LYS 17 HE3 0.08 0.19 -0.04 -0.04 2.99 3.18 2rlyW6 THR 18 H 0.05 0.19 0.11 -0.55 8.28 8.09 2rlyW6 THR 18 HA -0.13 0.13 0.77 -0.75 4.39 4.41 2rlyW6 THR 18 HB -0.09 0.00 0.15 -0.04 4.32 4.34 2rlyW6 THR 18 HG23 -0.40 -0.01 -0.22 -0.04 1.22 0.56 2rlyW6 TYR 19 H -0.22 0.48 0.27 -0.55 8.29 8.28 2rlyW6 TYR 19 HA -0.02 0.75 1.08 -0.75 4.56 5.62 2rlyW6 TYR 19 HB2 -0.57 0.12 0.36 -0.04 3.06 2.93 2rlyW6 TYR 19 HB3 -0.82 -0.10 0.11 -0.04 2.98 2.13 2rlyW6 TYR 19 HD2 -0.18 0.13 -0.17 -0.04 7.15 6.90 2rlyW6 TYR 19 HE2 -0.04 -0.06 -0.10 -0.04 6.85 6.60 2rlyW6 TYR 20 H 0.39 0.23 -0.07 -0.55 8.29 8.29 2rlyW6 TYR 20 HA 0.05 0.50 1.08 -0.75 4.56 5.44 2rlyW6 TYR 20 HB2 0.01 -0.05 -0.11 -0.04 3.06 2.86 2rlyW6 TYR 20 HB3 0.13 -0.10 -0.08 -0.04 2.98 2.88 2rlyW6 TYR 20 HD2 0.07 0.02 -0.37 -0.04 7.15 6.82 2rlyW6 TYR 20 HE2 0.01 -0.02 -0.13 -0.04 6.85 6.67 2rlyW6 TYR 21 H 0.37 0.29 0.14 -0.55 8.29 8.54 2rlyW6 TYR 21 HA 0.29 0.11 1.19 -0.75 4.56 5.40 2rlyW6 TYR 21 HB2 0.38 0.02 -0.06 -0.04 3.06 3.35 2rlyW6 TYR 21 HB3 0.22 -0.05 0.10 -0.04 2.98 3.20 2rlyW6 TYR 21 HD2 0.14 0.00 -0.10 -0.04 7.15 7.15 2rlyW6 TYR 21 HE2 -0.07 -0.00 -0.08 -0.04 6.85 6.65 2rlyW6 ASN 22 H 0.07 0.35 0.20 -0.55 8.53 8.61 2rlyW6 ASN 22 HA 0.48 0.37 0.55 -0.75 4.76 5.41 2rlyW6 ASN 22 HB2 0.15 -0.10 0.27 -0.04 2.88 3.15 2rlyW6 ASN 22 HB3 0.52 -0.07 0.12 -0.04 2.79 3.33 2rlyW6 ASN 22 HD21 0.15 -0.05 -0.13 -0.04 7.03 6.96 2rlyW6 ASN 22 HD22 0.07 0.06 -0.25 -0.04 7.74 7.59 2rlyW6 ASN 23 H 0.14 0.53 0.44 -0.55 8.53 9.09 2rlyW6 ASN 23 HA 0.07 0.08 0.48 -0.75 4.76 4.64 2rlyW6 ASN 23 HB2 0.04 -0.03 0.14 -0.04 2.88 2.99 2rlyW6 ASN 23 HB3 0.02 0.03 0.14 -0.04 2.79 2.95 2rlyW6 ASN 23 HD21 0.06 0.02 0.07 -0.04 7.03 7.14 2rlyW6 ASN 23 HD22 0.11 0.00 0.01 -0.04 7.74 7.82 2rlyW6 ARG 24 H -0.07 -0.02 -0.82 -0.55 8.46 6.99 2rlyW6 ARG 24 HA -0.14 0.07 0.43 -0.75 4.34 3.94 2rlyW6 ARG 24 HB2 -0.33 -0.11 0.14 -0.04 1.90 1.57 2rlyW6 ARG 24 HB3 -0.02 -0.10 0.16 -0.04 1.80 1.79 2rlyW6 ARG 24 HG2 -0.05 0.03 0.00 -0.04 1.67 1.61 2rlyW6 ARG 24 HG3 -0.04 0.09 -0.14 -0.04 1.67 1.53 2rlyW6 ARG 24 HD2 -0.11 0.07 -0.00 -0.04 3.22 3.13 2rlyW6 ARG 24 HD3 -0.24 -0.14 0.04 -0.04 3.22 2.83 2rlyW6 THR 25 H -0.00 0.08 -0.00 -0.55 8.28 7.81 2rlyW6 THR 25 HA -0.01 0.24 0.79 -0.75 4.39 4.65 2rlyW6 THR 25 HB 0.00 0.05 0.15 -0.04 4.32 4.49 2rlyW6 THR 25 HG23 -0.00 -0.00 -0.03 -0.04 1.22 1.14 2rlyW6 LEU 26 H -0.00 0.07 -0.78 -0.55 8.37 7.11 2rlyW6 LEU 26 HA -0.01 0.04 0.29 -0.75 4.35 3.92 2rlyW6 LEU 26 HB2 0.01 -0.00 -0.19 -0.04 1.64 1.42 2rlyW6 LEU 26 HB3 0.00 0.06 0.37 -0.04 1.64 2.04 2rlyW6 LEU 26 HG 0.07 -0.01 -0.01 -0.04 1.64 1.65 2rlyW6 LEU 26 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.92 2rlyW6 LEU 26 HD23 0.07 -0.00 -0.14 -0.04 0.89 0.77 2rlyW6 GLU 27 H -0.05 0.79 0.25 -0.55 8.60 9.04 2rlyW6 GLU 27 HA -0.08 0.22 0.84 -0.75 4.29 4.51 2rlyW6 GLU 27 HB2 0.02 0.03 -0.09 -0.04 2.09 2.01 2rlyW6 GLU 27 HB3 0.07 -0.12 0.09 -0.04 1.99 1.99 2rlyW6 GLU 27 HG2 0.06 -0.04 0.01 -0.04 2.34 2.32 2rlyW6 GLU 27 HG3 0.02 0.11 -0.07 -0.04 2.34 2.36 2rlyW6 SER 28 H -0.12 0.21 0.19 -0.55 8.46 8.20 2rlyW6 SER 28 HA -0.36 0.07 1.16 -0.75 4.49 4.61 2rlyW6 SER 28 HB2 -0.02 0.09 0.08 -0.04 3.95 4.06 2rlyW6 SER 28 HB3 -0.50 0.01 -0.02 -0.04 3.93 3.38 2rlyW6 THR 29 H 0.16 0.66 0.44 -0.55 8.28 8.98 2rlyW6 THR 29 HA 0.19 0.10 0.39 -0.75 4.39 4.32 2rlyW6 THR 29 HB 0.04 0.04 0.08 -0.04 4.32 4.44 2rlyW6 THR 29 HG23 0.01 -0.04 -0.10 -0.04 1.22 1.05 2rlyW6 TRP 30 H 0.35 0.10 0.18 -0.55 7.97 8.05 2rlyW6 TRP 30 HA 0.25 0.15 1.06 -0.75 4.62 5.33 2rlyW6 TRP 30 HB2 0.06 -0.03 0.15 -0.04 3.23 3.37 2rlyW6 TRP 30 HB3 0.09 0.05 -0.01 -0.04 3.23 3.31 2rlyW6 TRP 30 HD1 0.02 -0.03 -0.21 -0.04 7.22 6.96 2rlyW6 TRP 30 HE1 -0.04 0.01 -0.06 -0.04 10.20 10.06 2rlyW6 TRP 30 HE3 0.10 0.02 -0.11 -0.04 7.59 7.56 2rlyW6 TRP 30 HZ2 -0.03 0.00 -0.02 -0.04 7.44 7.35 2rlyW6 TRP 30 HZ3 0.06 -0.03 -0.07 -0.04 7.13 7.05 2rlyW6 TRP 30 HH2 0.02 -0.04 -0.01 -0.04 7.19 7.12 2rlyW6 GLU 31 H 0.29 0.01 0.15 -0.55 8.60 8.49 2rlyW6 GLU 31 HA 0.37 0.35 1.00 -0.75 4.29 5.26 2rlyW6 GLU 31 HB2 0.11 -0.05 0.20 -0.04 2.09 2.31 2rlyW6 GLU 31 HB3 0.19 0.00 0.04 -0.04 1.99 2.18 2rlyW6 GLU 31 HG2 0.09 -0.11 0.04 -0.04 2.34 2.32 2rlyW6 GLU 31 HG3 0.01 0.19 -0.15 -0.04 2.34 2.36 2rlyW6 LYS 32 H -0.02 0.10 0.11 -0.55 8.42 8.05 2rlyW6 LYS 32 HA -1.00 0.00 0.23 -0.75 4.32 2.80 2rlyW6 LYS 32 HB2 -0.16 -0.04 0.16 -0.04 1.87 1.79 2rlyW6 LYS 32 HB3 -0.31 0.31 0.02 -0.04 1.79 1.76 2rlyW6 LYS 32 HG2 -0.30 -0.04 -0.02 -0.04 1.46 1.06 2rlyW6 LYS 32 HG3 -0.02 -0.08 0.08 -0.04 1.46 1.40 2rlyW6 LYS 32 HD2 -0.10 -0.03 -0.17 -0.04 1.69 1.34 2rlyW6 LYS 32 HD3 0.00 -0.05 -0.03 -0.04 1.68 1.55 2rlyW6 LYS 32 HE2 -0.06 0.01 0.05 -0.04 2.99 2.94 2rlyW6 LYS 32 HE3 -0.02 0.16 0.01 -0.04 2.99 3.10 2rlyW6 PRO 33 HA -0.39 0.06 0.43 -0.51 4.44 4.03 2rlyW6 PRO 33 HB2 -1.04 -0.12 -0.04 -0.04 2.28 1.05 2rlyW6 PRO 33 HB3 -1.06 -0.00 0.10 -0.04 2.02 1.02 2rlyW6 PRO 33 HG2 -2.50 0.00 -0.02 -0.04 2.03 -0.53 2rlyW6 PRO 33 HG3 -1.05 0.06 0.01 -0.04 2.03 1.01 2rlyW6 PRO 33 HD2 -1.07 0.07 0.13 -0.04 3.68 2.76 2rlyW6 PRO 33 HD3 -1.13 0.21 0.04 -0.04 3.65 2.72 2rlyW6 GLN 34 H -0.20 0.11 0.16 -0.55 8.47 8.00 2rlyW6 GLN 34 HA -0.09 0.14 0.26 -0.75 4.36 3.91 2rlyW6 GLN 34 HB2 -0.02 -0.03 0.06 -0.04 2.15 2.12 2rlyW6 GLN 34 HB3 -0.03 0.06 0.06 -0.04 2.02 2.07 2rlyW6 GLN 34 HG2 -0.07 -0.08 0.14 -0.04 2.40 2.36 2rlyW6 GLN 34 HG3 -0.01 0.03 0.06 -0.04 2.39 2.42 2rlyW6 GLN 34 HE21 -0.01 -0.01 0.03 -0.04 6.97 6.94 2rlyW6 GLN 34 HE22 -0.02 0.01 0.02 -0.04 7.69 7.66 2rlyW6 GLU 35 H -0.13 -0.04 -0.41 -0.55 8.60 7.47 2rlyW6 GLU 35 HA -0.01 0.24 0.70 -0.75 4.29 4.47 2rlyW6 GLU 35 HB2 0.17 -0.02 -0.09 -0.04 2.09 2.11 2rlyW6 GLU 35 HB3 0.09 -0.02 -0.02 -0.04 1.99 2.00 2rlyW6 GLU 35 HG2 0.05 0.08 -0.10 -0.04 2.34 2.32 2rlyW6 GLU 35 HG3 0.05 -0.12 -0.21 -0.04 2.34 2.02 2rlyW6 LEU 36 H -0.23 0.36 -0.42 -0.55 8.37 7.53 2rlyW6 LEU 36 HA -0.06 0.10 0.81 -0.75 4.35 4.45 2rlyW6 LEU 36 HB2 -0.56 -0.10 -0.08 -0.04 1.64 0.86 2rlyW6 LEU 36 HB3 -0.56 0.05 0.07 -0.04 1.64 1.16 2rlyW6 LEU 36 HG -0.26 0.04 -0.17 -0.04 1.64 1.20 2rlyW6 LEU 36 HD13 0.07 -0.02 -0.00 -0.04 0.93 0.94 2rlyW6 LEU 36 HD23 -0.56 -0.00 -0.06 -0.04 0.89 0.22 2rlyW6 LYS 37 H -0.04 0.14 -0.01 -0.55 8.42 7.95 2rlyW6 LYS 37 HA -0.07 0.28 0.71 -0.75 4.32 4.49 2rlyW6 LYS 37 HB2 -0.02 0.01 0.02 -0.04 1.87 1.83 2rlyW6 LYS 37 HB3 -0.03 0.08 -0.18 -0.04 1.79 1.61 2rlyW6 LYS 37 HG2 -0.01 0.03 -0.03 -0.04 1.46 1.41 2rlyW6 LYS 37 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 2rlyW6 LYS 37 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2rlyW6 LYS 37 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2rlyW6 LYS 37 HE2 -0.02 0.03 -0.08 -0.04 2.99 2.88 2rlyW6 LYS 37 HE3 -0.00 0.03 -0.06 -0.04 2.99 2.91