============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 2 0.840 -2.474 -0.733 6.760 -99.200 -91.000 TYR 3 0.840 -6.203 -5.698 0.868 -99.200 -91.000 HIS 8 0.900 -6.065 1.359 6.425 -99.200 -91.000 TRP 18 1.040 -4.267 8.207 0.794 -99.200 -91.000 TRP6 18 1.020 -3.545 7.545 -1.344 -99.200 -91.000 PHE 22 1.000 5.352 10.012 1.156 -99.200 -91.000 HIS 27 0.900 10.072 2.311 3.757 -99.200 -91.000 PHE 36 1.000 9.784 -0.829 -12.146 -99.200 -91.000 TRP 37 1.040 4.814 0.219 -8.123 -99.200 -91.000 TRP6 37 1.020 4.150 -1.936 -8.814 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cw6A18 LYS 1 HA -0.08 -0.06 0.23 -0.75 4.32 3.66 1cw6A18 LYS 1 HB2 -0.31 0.06 -0.05 -0.04 1.87 1.53 1cw6A18 LYS 1 HB3 -0.11 0.04 0.05 -0.04 1.79 1.73 1cw6A18 LYS 1 HG2 -0.07 -0.01 0.13 -0.04 1.46 1.47 1cw6A18 LYS 1 HG3 -0.41 -0.04 0.10 -0.04 1.46 1.07 1cw6A18 LYS 1 HD2 0.04 -0.02 0.02 -0.04 1.69 1.69 1cw6A18 LYS 1 HD3 -0.10 0.01 0.00 -0.04 1.68 1.56 1cw6A18 LYS 1 HE2 -0.02 -0.03 0.04 -0.04 2.99 2.94 1cw6A18 LYS 1 HE3 0.02 0.21 0.10 -0.04 2.99 3.28 1cw6A18 TYR 2 H 0.02 0.11 0.11 -0.55 8.29 7.98 1cw6A18 TYR 2 HA -0.04 0.10 0.50 -0.75 4.56 4.37 1cw6A18 TYR 2 HB2 -0.13 0.08 0.13 -0.04 3.06 3.10 1cw6A18 TYR 2 HB3 -0.08 -0.05 0.01 -0.04 2.98 2.82 1cw6A18 TYR 2 HD2 -0.23 0.01 -0.04 -0.04 7.15 6.85 1cw6A18 TYR 2 HE2 -0.50 -0.01 -0.04 -0.04 6.85 6.26 1cw6A18 TYR 3 H -0.17 0.09 0.18 -0.55 8.29 7.84 1cw6A18 TYR 3 HA 0.02 0.29 0.84 -0.75 4.56 4.95 1cw6A18 TYR 3 HB2 -0.10 -0.02 0.19 -0.04 3.06 3.08 1cw6A18 TYR 3 HB3 -0.03 0.01 0.20 -0.04 2.98 3.12 1cw6A18 TYR 3 HD2 -0.04 0.07 0.01 -0.04 7.15 7.15 1cw6A18 TYR 3 HE2 -0.02 -0.03 -0.05 -0.04 6.85 6.71 1cw6A18 GLY 4 H 0.25 0.13 -0.49 -0.55 8.43 7.78 1cw6A18 GLY 4 HA2 0.22 -0.01 0.27 -0.51 4.01 3.98 1cw6A18 GLY 4 HA3 0.12 0.15 0.29 -0.51 4.01 4.05 1cw6A18 ASN 5 H 0.08 -0.21 -0.83 -0.55 8.53 7.02 1cw6A18 ASN 5 HA 0.06 0.19 0.66 -0.75 4.76 4.91 1cw6A18 ASN 5 HB2 0.05 0.17 -0.04 -0.04 2.88 3.02 1cw6A18 ASN 5 HB3 0.00 -0.05 0.16 -0.04 2.79 2.86 1cw6A18 ASN 5 HD21 0.08 0.11 -0.05 -0.04 7.03 7.13 1cw6A18 ASN 5 HD22 0.09 -0.02 -0.02 -0.04 7.74 7.75 1cw6A18 GLY 6 H 0.17 0.13 -0.11 -0.55 8.43 8.07 1cw6A18 GLY 6 HA2 -0.04 0.02 0.28 -0.51 4.01 3.77 1cw6A18 GLY 6 HA3 -0.06 -0.08 0.39 -0.51 4.01 3.74 1cw6A18 VAL 7 H -0.50 -0.13 -0.17 -0.55 8.24 6.89 1cw6A18 VAL 7 HA -0.35 0.37 1.00 -0.75 4.13 4.41 1cw6A18 VAL 7 HB 0.00 -0.10 0.04 -0.04 2.12 2.03 1cw6A18 VAL 7 HG13 0.01 0.02 -0.15 -0.04 0.97 0.81 1cw6A18 VAL 7 HG23 -0.23 0.05 -0.23 -0.04 0.95 0.50 1cw6A18 HIS 8 H -0.56 0.61 0.29 -0.55 8.41 8.20 1cw6A18 HIS 8 HA -0.17 0.69 1.06 -0.75 4.63 5.46 1cw6A18 HIS 8 HB2 -0.03 -0.01 -0.12 -0.04 3.26 3.06 1cw6A18 HIS 8 HB3 -0.03 0.05 -0.20 -0.04 3.20 2.98 1cw6A18 HIS 8 HD2 0.04 0.06 -0.08 -0.04 6.97 6.94 1cw6A18 HIS 8 HE1 0.05 -0.20 -0.04 -0.04 7.75 7.52 1cw6A18 CYS 9 H 0.02 0.49 0.14 -0.55 8.50 8.60 1cw6A18 CYS 9 HA 0.03 0.21 1.15 -0.75 4.58 5.22 1cw6A18 CYS 9 HB2 0.19 0.00 0.06 -0.04 2.97 3.18 1cw6A18 CYS 9 HB3 0.07 0.02 0.15 -0.04 2.97 3.17 1cw6A18 THR 10 H 0.03 0.14 -0.05 -0.55 8.28 7.85 1cw6A18 THR 10 HA 0.03 0.22 0.66 -0.75 4.39 4.54 1cw6A18 THR 10 HB 0.04 -0.07 0.14 -0.04 4.32 4.40 1cw6A18 THR 10 HG23 0.11 0.03 -0.14 -0.04 1.22 1.18 1cw6A18 LYS 11 H 0.03 0.11 0.10 -0.55 8.42 8.10 1cw6A18 LYS 11 HA 0.02 0.04 0.39 -0.75 4.32 4.01 1cw6A18 LYS 11 HB2 0.02 -0.04 -0.17 -0.04 1.87 1.64 1cw6A18 LYS 11 HB3 0.02 -0.03 0.11 -0.04 1.79 1.85 1cw6A18 LYS 11 HG2 0.01 0.04 -0.01 -0.04 1.46 1.46 1cw6A18 LYS 11 HG3 0.02 0.00 0.07 -0.04 1.46 1.51 1cw6A18 LYS 11 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1cw6A18 LYS 11 HD3 0.02 -0.00 -0.04 -0.04 1.68 1.61 1cw6A18 LYS 11 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1cw6A18 LYS 11 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1cw6A18 SER 12 H 0.01 0.05 0.31 -0.55 8.46 8.30 1cw6A18 SER 12 HA 0.01 0.15 0.62 -0.75 4.49 4.52 1cw6A18 SER 12 HB2 0.01 -0.02 0.19 -0.04 3.95 4.09 1cw6A18 SER 12 HB3 0.01 0.06 0.05 -0.04 3.93 4.01 1cw6A18 GLY 13 H 0.01 0.81 0.28 -0.55 8.43 8.98 1cw6A18 GLY 13 HA2 0.01 0.08 0.43 -0.51 4.01 4.02 1cw6A18 GLY 13 HA3 0.01 0.03 0.36 -0.51 4.01 3.89 1cw6A18 CYS 14 H -0.00 0.13 0.17 -0.55 8.50 8.26 1cw6A18 CYS 14 HA -0.00 0.20 0.94 -0.75 4.58 4.96 1cw6A18 CYS 14 HB2 -0.02 -0.02 0.10 -0.04 2.97 2.98 1cw6A18 CYS 14 HB3 -0.05 0.01 -0.10 -0.04 2.97 2.80 1cw6A18 SER 15 H -0.13 0.93 0.43 -0.55 8.46 9.14 1cw6A18 SER 15 HA -0.11 0.17 0.84 -0.75 4.49 4.64 1cw6A18 SER 15 HB2 -0.25 -0.05 0.01 -0.04 3.95 3.62 1cw6A18 SER 15 HB3 -0.10 -0.02 0.09 -0.04 3.93 3.85 1cw6A18 VAL 16 H -0.20 0.25 0.18 -0.55 8.24 7.92 1cw6A18 VAL 16 HA -0.61 0.20 1.08 -0.75 4.13 4.06 1cw6A18 VAL 16 HB -1.36 -0.01 0.15 -0.04 2.12 0.87 1cw6A18 VAL 16 HG13 -1.58 -0.05 0.17 -0.04 0.97 -0.53 1cw6A18 VAL 16 HG23 -0.54 0.03 -0.07 -0.04 0.95 0.32 1cw6A18 ASN 17 H -0.20 0.18 0.13 -0.55 8.53 8.09 1cw6A18 ASN 17 HA 0.11 0.20 0.50 -0.75 4.76 4.81 1cw6A18 ASN 17 HB2 0.33 -0.06 0.14 -0.04 2.88 3.25 1cw6A18 ASN 17 HB3 0.19 -0.14 -0.01 -0.04 2.79 2.80 1cw6A18 ASN 17 HD21 0.31 -0.06 0.00 -0.04 7.03 7.23 1cw6A18 ASN 17 HD22 0.18 0.09 -0.01 -0.04 7.74 7.96 1cw6A18 TRP 18 H -0.30 0.14 -0.10 -0.55 7.97 7.16 1cw6A18 TRP 18 HA 0.08 0.09 0.39 -0.75 4.62 4.43 1cw6A18 TRP 18 HB2 0.02 0.29 0.13 -0.04 3.23 3.64 1cw6A18 TRP 18 HB3 0.04 0.03 0.07 -0.04 3.23 3.32 1cw6A18 TRP 18 HD1 -0.00 0.13 -0.09 -0.04 7.22 7.21 1cw6A18 TRP 18 HE1 -0.02 -0.00 0.06 -0.04 10.20 10.19 1cw6A18 TRP 18 HE3 0.08 -0.08 0.02 -0.04 7.59 7.57 1cw6A18 TRP 18 HZ2 -0.01 0.02 0.01 -0.04 7.44 7.42 1cw6A18 TRP 18 HZ3 0.05 0.01 -0.01 -0.04 7.13 7.14 1cw6A18 TRP 18 HH2 0.00 0.03 0.00 -0.04 7.19 7.18 1cw6A18 GLY 19 H 0.27 0.69 0.18 -0.55 8.43 9.02 1cw6A18 GLY 19 HA2 0.17 0.10 0.35 -0.51 4.01 4.12 1cw6A18 GLY 19 HA3 0.13 0.14 0.32 -0.51 4.01 4.09 1cw6A18 GLU 20 H 0.18 0.00 -0.73 -0.55 8.60 7.51 1cw6A18 GLU 20 HA 0.12 0.21 0.46 -0.75 4.29 4.33 1cw6A18 GLU 20 HB2 0.24 -0.09 0.03 -0.04 2.09 2.23 1cw6A18 GLU 20 HB3 0.30 -0.06 -0.07 -0.04 1.99 2.12 1cw6A18 GLU 20 HG2 0.08 0.07 -0.03 -0.04 2.34 2.42 1cw6A18 GLU 20 HG3 0.14 0.02 -0.01 -0.04 2.34 2.45 1cw6A18 ALA 21 H 0.10 -0.04 -0.15 -0.55 8.40 7.76 1cw6A18 ALA 21 HA 0.05 0.05 0.21 -0.75 4.34 3.90 1cw6A18 ALA 21 HB3 -0.08 0.05 0.12 -0.04 1.41 1.46 1cw6A18 PHE 22 H 0.32 1.16 -0.07 -0.55 8.34 9.20 1cw6A18 PHE 22 HA 0.14 0.02 0.37 -0.75 4.62 4.39 1cw6A18 PHE 22 HB2 0.19 -0.01 -0.06 -0.04 3.15 3.22 1cw6A18 PHE 22 HB3 0.11 0.14 0.07 -0.04 3.06 3.34 1cw6A18 PHE 22 HD2 0.11 0.03 -0.09 -0.04 7.28 7.27 1cw6A18 PHE 22 HE2 0.06 0.02 -0.03 -0.04 7.38 7.39 1cw6A18 PHE 22 HZ 0.05 0.03 -0.02 -0.04 7.32 7.34 1cw6A18 SER 23 H 0.19 0.26 -0.56 -0.55 8.46 7.80 1cw6A18 SER 23 HA 0.02 0.05 0.46 -0.75 4.49 4.27 1cw6A18 SER 23 HB2 0.04 0.11 0.19 -0.04 3.95 4.25 1cw6A18 SER 23 HB3 -0.16 -0.02 -0.00 -0.04 3.93 3.71 1cw6A18 ALA 24 H -0.02 0.13 -0.55 -0.55 8.40 7.42 1cw6A18 ALA 24 HA -0.19 0.08 0.53 -0.75 4.34 4.02 1cw6A18 ALA 24 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 1cw6A18 GLY 25 H 0.00 0.87 0.15 -0.55 8.43 8.91 1cw6A18 GLY 25 HA2 0.05 0.05 0.44 -0.51 4.01 4.03 1cw6A18 GLY 25 HA3 0.03 0.04 0.32 -0.51 4.01 3.89 1cw6A18 VAL 26 H -0.19 0.61 -0.14 -0.55 8.24 7.97 1cw6A18 VAL 26 HA -0.13 -0.02 0.40 -0.75 4.13 3.63 1cw6A18 VAL 26 HB -0.01 0.06 0.11 -0.04 2.12 2.24 1cw6A18 VAL 26 HG13 -0.04 -0.01 -0.06 -0.04 0.97 0.82 1cw6A18 VAL 26 HG23 -0.73 0.10 0.09 -0.04 0.95 0.36 1cw6A18 HIS 27 H 0.16 0.39 -0.34 -0.55 8.41 8.07 1cw6A18 HIS 27 HA -0.05 0.02 0.37 -0.75 4.63 4.23 1cw6A18 HIS 27 HB2 -0.03 0.12 0.19 -0.04 3.26 3.50 1cw6A18 HIS 27 HB3 -0.03 -0.03 0.03 -0.04 3.20 3.12 1cw6A18 HIS 27 HD2 -0.01 -0.04 0.02 -0.04 6.97 6.90 1cw6A18 HIS 27 HE1 0.01 -0.09 0.04 -0.04 7.75 7.67 1cw6A18 ARG 28 H 0.02 0.42 -0.20 -0.55 8.46 8.15 1cw6A18 ARG 28 HA -0.07 0.05 0.48 -0.75 4.34 4.05 1cw6A18 ARG 28 HB2 -0.10 -0.01 0.12 -0.04 1.90 1.87 1cw6A18 ARG 28 HB3 -0.08 0.06 0.19 -0.04 1.80 1.93 1cw6A18 ARG 28 HG2 -0.47 -0.05 -0.00 -0.04 1.67 1.10 1cw6A18 ARG 28 HG3 -0.29 0.02 -0.20 -0.04 1.67 1.16 1cw6A18 ARG 28 HD2 -0.35 -0.02 0.01 -0.04 3.22 2.82 1cw6A18 ARG 28 HD3 -0.17 0.01 0.11 -0.04 3.22 3.13 1cw6A18 LEU 29 H -0.04 0.81 0.02 -0.55 8.37 8.61 1cw6A18 LEU 29 HA -0.10 0.05 0.58 -0.75 4.35 4.13 1cw6A18 LEU 29 HB2 -0.01 -0.03 0.08 -0.04 1.64 1.64 1cw6A18 LEU 29 HB3 -0.05 0.02 0.13 -0.04 1.64 1.70 1cw6A18 LEU 29 HG -0.04 0.03 -0.28 -0.04 1.64 1.31 1cw6A18 LEU 29 HD13 -0.05 -0.03 0.07 -0.04 0.93 0.89 1cw6A18 LEU 29 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1cw6A18 ALA 30 H -0.05 0.81 0.17 -0.55 8.40 8.78 1cw6A18 ALA 30 HA -0.04 -0.01 0.40 -0.75 4.34 3.93 1cw6A18 ALA 30 HB3 -0.04 0.04 0.07 -0.04 1.41 1.43 1cw6A18 ASN 31 H -0.05 0.25 -0.51 -0.55 8.53 7.67 1cw6A18 ASN 31 HA -0.05 0.06 0.57 -0.75 4.76 4.59 1cw6A18 ASN 31 HB2 -0.05 0.21 0.18 -0.04 2.88 3.18 1cw6A18 ASN 31 HB3 -0.05 -0.00 0.04 -0.04 2.79 2.73 1cw6A18 ASN 31 HD21 -0.04 0.07 -0.05 -0.04 7.03 6.97 1cw6A18 ASN 31 HD22 -0.03 -0.07 0.04 -0.04 7.74 7.64 1cw6A18 GLY 32 H -0.07 0.15 -0.40 -0.55 8.43 7.55 1cw6A18 GLY 32 HA2 -0.05 0.09 0.59 -0.51 4.01 4.13 1cw6A18 GLY 32 HA3 -0.09 -0.03 0.34 -0.51 4.01 3.72 1cw6A18 GLY 33 H -0.09 0.07 0.08 -0.55 8.43 7.95 1cw6A18 GLY 33 HA2 -0.04 0.02 0.25 -0.51 4.01 3.73 1cw6A18 GLY 33 HA3 -0.03 0.14 0.65 -0.51 4.01 4.26 1cw6A18 ASN 34 H -0.07 0.18 0.15 -0.55 8.53 8.25 1cw6A18 ASN 34 HA -0.06 -0.03 0.41 -0.75 4.76 4.32 1cw6A18 ASN 34 HB2 -0.02 0.19 0.10 -0.04 2.88 3.11 1cw6A18 ASN 34 HB3 -0.01 -0.04 0.07 -0.04 2.79 2.76 1cw6A18 ASN 34 HD21 -0.01 0.07 -0.13 -0.04 7.03 6.91 1cw6A18 ASN 34 HD22 -0.01 -0.01 -0.08 -0.04 7.74 7.61 1cw6A18 GLY 35 H -0.18 0.18 0.03 -0.55 8.43 7.92 1cw6A18 GLY 35 HA2 -0.02 -0.02 0.49 -0.51 4.01 3.96 1cw6A18 GLY 35 HA3 -0.14 0.07 0.29 -0.51 4.01 3.72 1cw6A18 PHE 36 H 0.10 0.07 0.08 -0.55 8.34 8.04 1cw6A18 PHE 36 HA 0.09 0.01 0.33 -0.75 4.62 4.30 1cw6A18 PHE 36 HB2 0.14 -0.10 0.13 -0.04 3.15 3.28 1cw6A18 PHE 36 HB3 0.08 -0.01 -0.05 -0.04 3.06 3.04 1cw6A18 PHE 36 HD2 0.25 -0.09 -0.28 -0.04 7.28 7.11 1cw6A18 PHE 36 HE2 -0.02 -0.04 -0.07 -0.04 7.38 7.20 1cw6A18 PHE 36 HZ -0.06 -0.02 -0.03 -0.04 7.32 7.17 1cw6A18 TRP 37 H 0.46 0.02 0.06 -0.55 7.97 7.97 1cw6A18 TRP 37 HA 0.16 0.03 0.20 -0.75 4.62 4.26 1cw6A18 TRP 37 HB2 0.24 0.03 -0.31 -0.04 3.23 3.14 1cw6A18 TRP 37 HB3 -0.05 0.14 0.25 -0.04 3.23 3.52 1cw6A18 TRP 37 HD1 0.02 -0.01 0.03 -0.04 7.22 7.21 1cw6A18 TRP 37 HE1 0.03 -0.02 0.01 -0.04 10.20 10.17 1cw6A18 TRP 37 HE3 0.27 -0.02 -0.02 -0.04 7.59 7.78 1cw6A18 TRP 37 HZ2 0.03 -0.00 0.00 -0.04 7.44 7.43 1cw6A18 TRP 37 HZ3 0.04 -0.00 -0.00 -0.04 7.13 7.12 1cw6A18 TRP 37 HH2 0.03 -0.00 -0.00 -0.04 7.19 7.17