============================================================================= 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 -2.348 -0.633 6.144 -99.200 -91.000 TYR 3 0.840 -6.619 -5.437 0.329 -99.200 -91.000 HIS 8 0.900 -6.029 1.405 6.183 -99.200 -91.000 TRP 18 1.040 -4.552 8.588 0.564 -99.200 -91.000 TRP6 18 1.020 -4.024 7.943 -1.632 -99.200 -91.000 PHE 22 1.000 5.202 10.174 0.094 -99.200 -91.000 HIS 27 0.900 9.303 2.710 3.941 -99.200 -91.000 PHE 36 1.000 23.374 4.056 -9.934 -99.200 -91.000 TRP 37 1.040 14.133 -0.866 -9.667 -99.200 -91.000 TRP6 37 1.020 12.043 -0.021 -8.972 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cw6A16 LYS 1 HA -0.06 -0.05 0.23 -0.75 4.32 3.69 1cw6A16 LYS 1 HB2 -0.29 0.07 -0.06 -0.04 1.87 1.55 1cw6A16 LYS 1 HB3 -0.10 0.03 0.05 -0.04 1.79 1.74 1cw6A16 LYS 1 HG2 -0.03 -0.07 0.07 -0.04 1.46 1.38 1cw6A16 LYS 1 HG3 -0.20 -0.04 0.12 -0.04 1.46 1.29 1cw6A16 LYS 1 HD2 -0.04 -0.01 0.05 -0.04 1.69 1.65 1cw6A16 LYS 1 HD3 0.01 0.14 0.11 -0.04 1.68 1.90 1cw6A16 LYS 1 HE2 0.06 0.00 0.01 -0.04 2.99 3.02 1cw6A16 LYS 1 HE3 -0.25 -0.00 -0.02 -0.04 2.99 2.68 1cw6A16 TYR 2 H 0.04 0.12 0.11 -0.55 8.29 8.01 1cw6A16 TYR 2 HA -0.00 0.08 0.52 -0.75 4.56 4.41 1cw6A16 TYR 2 HB2 -0.11 0.08 0.13 -0.04 3.06 3.12 1cw6A16 TYR 2 HB3 -0.06 -0.06 0.01 -0.04 2.98 2.83 1cw6A16 TYR 2 HD2 -0.20 0.02 -0.05 -0.04 7.15 6.87 1cw6A16 TYR 2 HE2 -0.48 0.01 -0.05 -0.04 6.85 6.28 1cw6A16 TYR 3 H -0.17 0.16 0.18 -0.55 8.29 7.91 1cw6A16 TYR 3 HA 0.00 0.26 0.78 -0.75 4.56 4.85 1cw6A16 TYR 3 HB2 -0.14 0.09 0.23 -0.04 3.06 3.20 1cw6A16 TYR 3 HB3 -0.06 -0.00 0.20 -0.04 2.98 3.08 1cw6A16 TYR 3 HD2 -0.06 0.10 -0.00 -0.04 7.15 7.15 1cw6A16 TYR 3 HE2 -0.03 -0.03 -0.05 -0.04 6.85 6.71 1cw6A16 GLY 4 H 0.22 0.13 -0.53 -0.55 8.43 7.70 1cw6A16 GLY 4 HA2 0.21 -0.01 0.26 -0.51 4.01 3.96 1cw6A16 GLY 4 HA3 0.11 0.14 0.28 -0.51 4.01 4.03 1cw6A16 ASN 5 H 0.06 -0.21 -0.83 -0.55 8.53 7.00 1cw6A16 ASN 5 HA 0.03 0.19 0.63 -0.75 4.76 4.85 1cw6A16 ASN 5 HB2 0.02 0.28 -0.14 -0.04 2.88 3.00 1cw6A16 ASN 5 HB3 -0.06 -0.06 0.06 -0.04 2.79 2.69 1cw6A16 ASN 5 HD21 -0.07 -0.05 0.08 -0.04 7.03 6.95 1cw6A16 ASN 5 HD22 -0.02 0.01 0.04 -0.04 7.74 7.72 1cw6A16 GLY 6 H 0.14 0.11 -0.10 -0.55 8.43 8.03 1cw6A16 GLY 6 HA2 -0.00 0.00 0.25 -0.51 4.01 3.76 1cw6A16 GLY 6 HA3 -0.07 -0.05 0.37 -0.51 4.01 3.76 1cw6A16 VAL 7 H -0.50 -0.11 -0.15 -0.55 8.24 6.93 1cw6A16 VAL 7 HA -0.39 0.37 0.97 -0.75 4.13 4.33 1cw6A16 VAL 7 HB -0.09 -0.08 0.01 -0.04 2.12 1.91 1cw6A16 VAL 7 HG13 -0.08 0.03 -0.14 -0.04 0.97 0.74 1cw6A16 VAL 7 HG23 -0.29 0.09 -0.15 -0.04 0.95 0.55 1cw6A16 HIS 8 H -0.62 0.49 0.27 -0.55 8.41 8.00 1cw6A16 HIS 8 HA -0.13 0.65 1.09 -0.75 4.63 5.49 1cw6A16 HIS 8 HB2 -0.03 0.00 -0.12 -0.04 3.26 3.08 1cw6A16 HIS 8 HB3 -0.02 0.05 -0.22 -0.04 3.20 2.96 1cw6A16 HIS 8 HD2 0.04 0.07 -0.09 -0.04 6.97 6.94 1cw6A16 HIS 8 HE1 0.06 -0.19 -0.06 -0.04 7.75 7.52 1cw6A16 CYS 9 H 0.05 0.46 0.13 -0.55 8.50 8.58 1cw6A16 CYS 9 HA 0.03 0.30 1.06 -0.75 4.58 5.21 1cw6A16 CYS 9 HB2 0.21 0.01 -0.00 -0.04 2.97 3.15 1cw6A16 CYS 9 HB3 0.08 -0.01 0.15 -0.04 2.97 3.15 1cw6A16 THR 10 H 0.04 0.25 -0.00 -0.55 8.28 8.02 1cw6A16 THR 10 HA 0.03 0.16 0.78 -0.75 4.39 4.61 1cw6A16 THR 10 HB 0.04 -0.04 0.10 -0.04 4.32 4.38 1cw6A16 THR 10 HG23 0.12 0.03 -0.12 -0.04 1.22 1.21 1cw6A16 LYS 11 H 0.02 0.16 0.15 -0.55 8.42 8.20 1cw6A16 LYS 11 HA 0.01 0.03 0.31 -0.75 4.32 3.93 1cw6A16 LYS 11 HB2 0.01 0.02 0.15 -0.04 1.87 2.01 1cw6A16 LYS 11 HB3 0.02 -0.04 -0.01 -0.04 1.79 1.72 1cw6A16 LYS 11 HG2 0.02 -0.03 -0.51 -0.04 1.46 0.89 1cw6A16 LYS 11 HG3 0.02 0.10 -0.10 -0.04 1.46 1.44 1cw6A16 LYS 11 HD2 0.01 0.00 -0.01 -0.04 1.69 1.66 1cw6A16 LYS 11 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.56 1cw6A16 LYS 11 HE2 0.01 0.03 -0.08 -0.04 2.99 2.91 1cw6A16 LYS 11 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.88 1cw6A16 SER 12 H 0.02 0.03 -0.59 -0.55 8.46 7.37 1cw6A16 SER 12 HA 0.02 -0.01 0.18 -0.75 4.49 3.92 1cw6A16 SER 12 HB2 0.01 0.03 -0.46 -0.04 3.95 3.49 1cw6A16 SER 12 HB3 0.01 0.02 0.30 -0.04 3.93 4.22 1cw6A16 GLY 13 H 0.02 0.42 -0.29 -0.55 8.43 8.03 1cw6A16 GLY 13 HA2 0.01 0.04 0.62 -0.51 4.01 4.17 1cw6A16 GLY 13 HA3 0.01 0.05 0.18 -0.51 4.01 3.74 1cw6A16 CYS 14 H -0.01 0.14 0.15 -0.55 8.50 8.23 1cw6A16 CYS 14 HA -0.02 0.23 1.01 -0.75 4.58 5.04 1cw6A16 CYS 14 HB2 -0.03 -0.02 0.12 -0.04 2.97 3.00 1cw6A16 CYS 14 HB3 -0.07 0.02 -0.07 -0.04 2.97 2.81 1cw6A16 SER 15 H -0.17 1.00 0.51 -0.55 8.46 9.25 1cw6A16 SER 15 HA -0.12 0.17 0.80 -0.75 4.49 4.58 1cw6A16 SER 15 HB2 -0.14 -0.05 0.08 -0.04 3.95 3.80 1cw6A16 SER 15 HB3 -0.08 0.10 -0.18 -0.04 3.93 3.73 1cw6A16 VAL 16 H -0.22 0.26 0.18 -0.55 8.24 7.91 1cw6A16 VAL 16 HA -0.59 0.16 1.02 -0.75 4.13 3.96 1cw6A16 VAL 16 HB -1.26 0.00 0.15 -0.04 2.12 0.97 1cw6A16 VAL 16 HG13 -1.58 0.01 0.16 -0.04 0.97 -0.48 1cw6A16 VAL 16 HG23 -0.58 0.05 -0.07 -0.04 0.95 0.31 1cw6A16 ASN 17 H -0.16 0.18 0.11 -0.55 8.53 8.10 1cw6A16 ASN 17 HA 0.12 0.22 0.54 -0.75 4.76 4.88 1cw6A16 ASN 17 HB2 0.37 -0.02 0.12 -0.04 2.88 3.30 1cw6A16 ASN 17 HB3 0.19 -0.19 -0.01 -0.04 2.79 2.74 1cw6A16 ASN 17 HD21 0.15 -0.05 -0.00 -0.04 7.03 7.08 1cw6A16 ASN 17 HD22 0.13 0.09 0.00 -0.04 7.74 7.91 1cw6A16 TRP 18 H -0.32 0.17 -0.13 -0.55 7.97 7.14 1cw6A16 TRP 18 HA 0.07 0.10 0.41 -0.75 4.62 4.45 1cw6A16 TRP 18 HB2 0.04 0.25 0.04 -0.04 3.23 3.51 1cw6A16 TRP 18 HB3 0.06 0.03 0.06 -0.04 3.23 3.34 1cw6A16 TRP 18 HD1 0.01 0.11 -0.09 -0.04 7.22 7.21 1cw6A16 TRP 18 HE1 -0.01 0.01 0.05 -0.04 10.20 10.20 1cw6A16 TRP 18 HE3 0.08 -0.08 0.03 -0.04 7.59 7.58 1cw6A16 TRP 18 HZ2 -0.01 0.03 0.01 -0.04 7.44 7.42 1cw6A16 TRP 18 HZ3 0.03 0.01 0.00 -0.04 7.13 7.14 1cw6A16 TRP 18 HH2 0.00 0.03 0.00 -0.04 7.19 7.18 1cw6A16 GLY 19 H 0.28 0.85 0.33 -0.55 8.43 9.34 1cw6A16 GLY 19 HA2 0.15 0.09 0.38 -0.51 4.01 4.12 1cw6A16 GLY 19 HA3 0.11 0.15 0.33 -0.51 4.01 4.09 1cw6A16 GLU 20 H 0.17 0.02 -0.75 -0.55 8.60 7.49 1cw6A16 GLU 20 HA 0.10 0.21 0.44 -0.75 4.29 4.28 1cw6A16 GLU 20 HB2 0.23 -0.13 0.01 -0.04 2.09 2.17 1cw6A16 GLU 20 HB3 0.30 -0.03 -0.09 -0.04 1.99 2.13 1cw6A16 GLU 20 HG2 0.09 0.06 -0.06 -0.04 2.34 2.39 1cw6A16 GLU 20 HG3 0.16 0.02 -0.02 -0.04 2.34 2.46 1cw6A16 ALA 21 H 0.11 -0.02 -0.22 -0.55 8.40 7.72 1cw6A16 ALA 21 HA 0.03 0.05 0.24 -0.75 4.34 3.90 1cw6A16 ALA 21 HB3 -0.05 0.06 0.12 -0.04 1.41 1.50 1cw6A16 PHE 22 H 0.30 1.12 0.00 -0.55 8.34 9.21 1cw6A16 PHE 22 HA 0.09 0.04 0.38 -0.75 4.62 4.37 1cw6A16 PHE 22 HB2 0.16 0.00 -0.00 -0.04 3.15 3.27 1cw6A16 PHE 22 HB3 0.09 0.09 0.08 -0.04 3.06 3.27 1cw6A16 PHE 22 HD2 0.08 0.02 -0.19 -0.04 7.28 7.14 1cw6A16 PHE 22 HE2 0.05 0.02 -0.03 -0.04 7.38 7.38 1cw6A16 PHE 22 HZ 0.04 0.02 -0.02 -0.04 7.32 7.33 1cw6A16 SER 23 H 0.18 0.28 -0.53 -0.55 8.46 7.85 1cw6A16 SER 23 HA 0.05 0.04 0.41 -0.75 4.49 4.24 1cw6A16 SER 23 HB2 -0.06 -0.03 0.07 -0.04 3.95 3.89 1cw6A16 SER 23 HB3 0.09 0.12 0.15 -0.04 3.93 4.25 1cw6A16 ALA 24 H -0.05 0.15 -0.61 -0.55 8.40 7.34 1cw6A16 ALA 24 HA -0.22 0.07 0.51 -0.75 4.34 3.94 1cw6A16 ALA 24 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 1cw6A16 GLY 25 H -0.06 0.84 0.11 -0.55 8.43 8.78 1cw6A16 GLY 25 HA2 -0.02 0.06 0.43 -0.51 4.01 3.97 1cw6A16 GLY 25 HA3 -0.07 0.05 0.33 -0.51 4.01 3.80 1cw6A16 VAL 26 H -0.15 0.59 -0.18 -0.55 8.24 7.95 1cw6A16 VAL 26 HA -0.06 -0.02 0.42 -0.75 4.13 3.72 1cw6A16 VAL 26 HB 0.10 0.07 0.07 -0.04 2.12 2.32 1cw6A16 VAL 26 HG13 0.11 -0.01 -0.06 -0.04 0.97 0.97 1cw6A16 VAL 26 HG23 -0.26 -0.05 0.04 -0.04 0.95 0.64 1cw6A16 HIS 27 H 0.01 0.36 -0.43 -0.55 8.41 7.80 1cw6A16 HIS 27 HA -0.02 0.03 0.33 -0.75 4.63 4.21 1cw6A16 HIS 27 HB2 -0.01 0.14 0.16 -0.04 3.26 3.51 1cw6A16 HIS 27 HB3 -0.02 -0.05 0.04 -0.04 3.20 3.12 1cw6A16 HIS 27 HD2 0.01 -0.08 0.00 -0.04 6.97 6.86 1cw6A16 HIS 27 HE1 0.06 -0.11 0.03 -0.04 7.75 7.69 1cw6A16 ARG 28 H 0.03 0.32 -0.39 -0.55 8.46 7.86 1cw6A16 ARG 28 HA -0.10 0.05 0.44 -0.75 4.34 3.99 1cw6A16 ARG 28 HB2 -0.01 0.15 0.23 -0.04 1.90 2.23 1cw6A16 ARG 28 HB3 -0.07 -0.04 -0.01 -0.04 1.80 1.64 1cw6A16 ARG 28 HG2 -0.00 -0.00 0.02 -0.04 1.67 1.64 1cw6A16 ARG 28 HG3 0.02 -0.02 0.03 -0.04 1.67 1.65 1cw6A16 ARG 28 HD2 -0.12 0.00 0.04 -0.04 3.22 3.09 1cw6A16 ARG 28 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.15 1cw6A16 LEU 29 H -0.03 0.56 0.03 -0.55 8.37 8.38 1cw6A16 LEU 29 HA -0.12 0.05 0.50 -0.75 4.35 4.02 1cw6A16 LEU 29 HB2 0.01 0.00 0.06 -0.04 1.64 1.67 1cw6A16 LEU 29 HB3 0.08 -0.04 0.03 -0.04 1.64 1.67 1cw6A16 LEU 29 HG -0.01 0.44 0.05 -0.04 1.64 2.07 1cw6A16 LEU 29 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.81 1cw6A16 LEU 29 HD23 0.17 -0.04 -0.03 -0.04 0.89 0.95 1cw6A16 ALA 30 H -0.01 0.74 0.08 -0.55 8.40 8.67 1cw6A16 ALA 30 HA 0.00 0.01 0.37 -0.75 4.34 3.97 1cw6A16 ALA 30 HB3 0.03 -0.04 0.05 -0.04 1.41 1.42 1cw6A16 ASN 31 H -0.10 0.18 -0.91 -0.55 8.53 7.15 1cw6A16 ASN 31 HA -0.07 0.06 0.54 -0.75 4.76 4.54 1cw6A16 ASN 31 HB2 -0.08 0.19 0.16 -0.04 2.88 3.11 1cw6A16 ASN 31 HB3 -0.16 0.08 0.10 -0.04 2.79 2.76 1cw6A16 ASN 31 HD21 -0.14 0.03 -0.01 -0.04 7.03 6.86 1cw6A16 ASN 31 HD22 -0.09 -0.08 -0.01 -0.04 7.74 7.52 1cw6A16 GLY 32 H -0.15 0.29 -0.28 -0.55 8.43 7.74 1cw6A16 GLY 32 HA2 -0.12 0.07 0.45 -0.51 4.01 3.90 1cw6A16 GLY 32 HA3 -0.10 -0.04 0.29 -0.51 4.01 3.64 1cw6A16 GLY 33 H 0.02 0.18 -0.19 -0.55 8.43 7.89 1cw6A16 GLY 33 HA2 0.04 0.13 0.26 -0.51 4.01 3.93 1cw6A16 GLY 33 HA3 0.11 0.02 0.48 -0.51 4.01 4.10 1cw6A16 ASN 34 H 0.17 -0.04 0.03 -0.55 8.53 8.14 1cw6A16 ASN 34 HA 0.04 0.19 0.66 -0.75 4.76 4.90 1cw6A16 ASN 34 HB2 0.03 0.01 0.01 -0.04 2.88 2.88 1cw6A16 ASN 34 HB3 0.06 0.13 -0.14 -0.04 2.79 2.80 1cw6A16 ASN 34 HD21 0.13 0.05 -0.20 -0.04 7.03 6.97 1cw6A16 ASN 34 HD22 0.29 0.04 -0.06 -0.04 7.74 7.97 1cw6A16 GLY 35 H 0.03 0.05 0.01 -0.55 8.43 7.98 1cw6A16 GLY 35 HA2 -0.08 0.11 0.52 -0.51 4.01 4.04 1cw6A16 GLY 35 HA3 -0.30 0.09 0.37 -0.51 4.01 3.66 1cw6A16 PHE 36 H 0.13 0.17 -0.11 -0.55 8.34 7.97 1cw6A16 PHE 36 HA 0.09 0.11 0.52 -0.75 4.62 4.59 1cw6A16 PHE 36 HB2 0.06 -0.02 0.03 -0.04 3.15 3.18 1cw6A16 PHE 36 HB3 0.07 0.05 0.13 -0.04 3.06 3.26 1cw6A16 PHE 36 HD2 0.04 -0.12 -0.05 -0.04 7.28 7.11 1cw6A16 PHE 36 HE2 0.02 -0.03 -0.00 -0.04 7.38 7.33 1cw6A16 PHE 36 HZ 0.02 -0.02 0.01 -0.04 7.32 7.28 1cw6A16 TRP 37 H 0.20 0.11 -0.04 -0.55 7.97 7.69 1cw6A16 TRP 37 HA 0.06 0.18 0.33 -0.75 4.62 4.43 1cw6A16 TRP 37 HB2 0.06 0.14 -0.22 -0.04 3.23 3.16 1cw6A16 TRP 37 HB3 0.02 -0.02 -0.05 -0.04 3.23 3.14 1cw6A16 TRP 37 HD1 0.03 0.02 0.08 -0.04 7.22 7.31 1cw6A16 TRP 37 HE1 0.02 -0.01 0.02 -0.04 10.20 10.19 1cw6A16 TRP 37 HE3 0.01 -0.03 -0.01 -0.04 7.59 7.52 1cw6A16 TRP 37 HZ2 0.01 -0.01 -0.00 -0.04 7.44 7.40 1cw6A16 TRP 37 HZ3 0.00 -0.03 -0.03 -0.04 7.13 7.03 1cw6A16 TRP 37 HH2 0.00 -0.02 -0.03 -0.04 7.19 7.10