============================================================================= 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 -2.258 -1.019 5.992 -99.200 -91.000 TYR 3 0.840 -6.332 -5.670 0.015 -99.200 -91.000 HIS 8 0.900 -5.808 1.067 6.117 -99.200 -91.000 TRP 18 1.040 -4.588 8.353 0.426 -99.200 -91.000 TRP6 18 1.020 -3.940 7.687 -1.731 -99.200 -91.000 PHE 22 1.000 5.402 10.067 0.682 -99.200 -91.000 HIS 27 0.900 9.475 2.544 3.997 -99.200 -91.000 PHE 36 1.000 24.993 11.507 -4.574 -99.200 -91.000 TRP 37 1.040 19.597 5.824 -10.420 -99.200 -91.000 TRP6 37 1.020 18.283 4.986 -8.649 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cw6A17 LYS 1 HA -0.08 -0.04 0.23 -0.75 4.32 3.67 1cw6A17 LYS 1 HB2 -0.33 0.07 -0.03 -0.04 1.87 1.53 1cw6A17 LYS 1 HB3 -0.11 0.03 0.07 -0.04 1.79 1.75 1cw6A17 LYS 1 HG2 -0.05 0.14 0.14 -0.04 1.46 1.65 1cw6A17 LYS 1 HG3 -0.19 -0.15 0.21 -0.04 1.46 1.30 1cw6A17 LYS 1 HD2 0.04 -0.02 0.02 -0.04 1.69 1.69 1cw6A17 LYS 1 HD3 -0.13 0.03 -0.01 -0.04 1.68 1.53 1cw6A17 LYS 1 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1cw6A17 LYS 1 HE3 -0.04 -0.01 0.04 -0.04 2.99 2.95 1cw6A17 TYR 2 H 0.02 0.11 0.12 -0.55 8.29 7.99 1cw6A17 TYR 2 HA -0.04 0.14 0.53 -0.75 4.56 4.44 1cw6A17 TYR 2 HB2 -0.12 0.07 0.13 -0.04 3.06 3.11 1cw6A17 TYR 2 HB3 -0.08 -0.07 0.01 -0.04 2.98 2.80 1cw6A17 TYR 2 HD2 -0.19 0.01 -0.05 -0.04 7.15 6.87 1cw6A17 TYR 2 HE2 -0.60 -0.00 -0.06 -0.04 6.85 6.15 1cw6A17 TYR 3 H -0.16 0.14 0.20 -0.55 8.29 7.91 1cw6A17 TYR 3 HA 0.01 0.27 0.81 -0.75 4.56 4.90 1cw6A17 TYR 3 HB2 -0.12 -0.01 0.17 -0.04 3.06 3.06 1cw6A17 TYR 3 HB3 -0.05 0.01 0.19 -0.04 2.98 3.09 1cw6A17 TYR 3 HD2 -0.06 0.03 -0.02 -0.04 7.15 7.05 1cw6A17 TYR 3 HE2 -0.03 -0.03 -0.07 -0.04 6.85 6.68 1cw6A17 GLY 4 H 0.22 0.14 -0.46 -0.55 8.43 7.79 1cw6A17 GLY 4 HA2 0.20 -0.01 0.27 -0.51 4.01 3.96 1cw6A17 GLY 4 HA3 0.11 0.14 0.29 -0.51 4.01 4.04 1cw6A17 ASN 5 H 0.07 -0.20 -0.85 -0.55 8.53 7.00 1cw6A17 ASN 5 HA 0.02 0.17 0.63 -0.75 4.76 4.83 1cw6A17 ASN 5 HB2 0.01 0.32 -0.10 -0.04 2.88 3.08 1cw6A17 ASN 5 HB3 -0.06 -0.05 0.11 -0.04 2.79 2.74 1cw6A17 ASN 5 HD21 -0.06 -0.06 0.07 -0.04 7.03 6.94 1cw6A17 ASN 5 HD22 -0.02 0.01 0.03 -0.04 7.74 7.72 1cw6A17 GLY 6 H 0.15 0.14 -0.12 -0.55 8.43 8.06 1cw6A17 GLY 6 HA2 -0.02 0.02 0.26 -0.51 4.01 3.76 1cw6A17 GLY 6 HA3 -0.08 -0.09 0.36 -0.51 4.01 3.69 1cw6A17 VAL 7 H -0.53 -0.12 -0.18 -0.55 8.24 6.87 1cw6A17 VAL 7 HA -0.39 0.39 1.01 -0.75 4.13 4.39 1cw6A17 VAL 7 HB -0.01 -0.11 0.03 -0.04 2.12 1.98 1cw6A17 VAL 7 HG13 0.00 0.03 -0.17 -0.04 0.97 0.80 1cw6A17 VAL 7 HG23 -0.27 0.08 -0.19 -0.04 0.95 0.53 1cw6A17 HIS 8 H -0.65 0.46 0.25 -0.55 8.41 7.93 1cw6A17 HIS 8 HA -0.20 0.75 1.01 -0.75 4.63 5.43 1cw6A17 HIS 8 HB2 -0.04 0.02 -0.16 -0.04 3.26 3.04 1cw6A17 HIS 8 HB3 -0.04 0.03 -0.23 -0.04 3.20 2.91 1cw6A17 HIS 8 HD2 0.03 0.07 -0.10 -0.04 6.97 6.92 1cw6A17 HIS 8 HE1 -0.00 -0.20 -0.06 -0.04 7.75 7.44 1cw6A17 CYS 9 H -0.00 0.42 0.09 -0.55 8.50 8.46 1cw6A17 CYS 9 HA -0.01 0.37 1.15 -0.75 4.58 5.34 1cw6A17 CYS 9 HB2 0.03 0.02 0.13 -0.04 2.97 3.11 1cw6A17 CYS 9 HB3 0.03 -0.08 -0.31 -0.04 2.97 2.57 1cw6A17 THR 10 H 0.01 0.27 0.04 -0.55 8.28 8.06 1cw6A17 THR 10 HA 0.02 0.15 0.85 -0.75 4.39 4.66 1cw6A17 THR 10 HB 0.04 0.01 0.02 -0.04 4.32 4.34 1cw6A17 THR 10 HG23 0.10 0.02 -0.13 -0.04 1.22 1.17 1cw6A17 LYS 11 H 0.01 0.21 0.15 -0.55 8.42 8.24 1cw6A17 LYS 11 HA 0.01 0.06 0.39 -0.75 4.32 4.02 1cw6A17 LYS 11 HB2 0.01 0.00 -0.04 -0.04 1.87 1.80 1cw6A17 LYS 11 HB3 0.01 0.04 0.03 -0.04 1.79 1.83 1cw6A17 LYS 11 HG2 0.01 0.04 0.11 -0.04 1.46 1.57 1cw6A17 LYS 11 HG3 0.02 -0.05 -0.06 -0.04 1.46 1.32 1cw6A17 LYS 11 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 1cw6A17 LYS 11 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1cw6A17 LYS 11 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1cw6A17 LYS 11 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1cw6A17 SER 12 H 0.01 0.34 0.49 -0.55 8.46 8.76 1cw6A17 SER 12 HA 0.01 0.06 0.57 -0.75 4.49 4.38 1cw6A17 SER 12 HB2 0.01 -0.03 0.16 -0.04 3.95 4.04 1cw6A17 SER 12 HB3 0.01 -0.07 0.11 -0.04 3.93 3.94 1cw6A17 GLY 13 H 0.01 0.12 -0.88 -0.55 8.43 7.12 1cw6A17 GLY 13 HA2 0.01 0.01 0.09 -0.51 4.01 3.61 1cw6A17 GLY 13 HA3 -0.00 0.22 0.88 -0.51 4.01 4.60 1cw6A17 CYS 14 H -0.01 0.15 0.13 -0.55 8.50 8.22 1cw6A17 CYS 14 HA -0.03 0.21 0.91 -0.75 4.58 4.91 1cw6A17 CYS 14 HB2 -0.03 -0.01 0.08 -0.04 2.97 2.96 1cw6A17 CYS 14 HB3 -0.03 0.03 -0.09 -0.04 2.97 2.85 1cw6A17 SER 15 H -0.18 1.00 0.48 -0.55 8.46 9.22 1cw6A17 SER 15 HA -0.12 0.18 0.80 -0.75 4.49 4.60 1cw6A17 SER 15 HB2 -0.18 0.01 -0.00 -0.04 3.95 3.74 1cw6A17 SER 15 HB3 -0.16 -0.07 0.06 -0.04 3.93 3.72 1cw6A17 VAL 16 H -0.21 0.25 0.18 -0.55 8.24 7.91 1cw6A17 VAL 16 HA -0.59 0.21 1.09 -0.75 4.13 4.09 1cw6A17 VAL 16 HB -1.29 -0.00 0.15 -0.04 2.12 0.94 1cw6A17 VAL 16 HG13 -1.56 0.01 0.16 -0.04 0.97 -0.46 1cw6A17 VAL 16 HG23 -0.57 0.05 -0.07 -0.04 0.95 0.32 1cw6A17 ASN 17 H -0.19 0.20 0.14 -0.55 8.53 8.13 1cw6A17 ASN 17 HA 0.09 0.22 0.54 -0.75 4.76 4.86 1cw6A17 ASN 17 HB2 0.30 -0.04 0.13 -0.04 2.88 3.23 1cw6A17 ASN 17 HB3 0.17 -0.14 0.03 -0.04 2.79 2.81 1cw6A17 ASN 17 HD21 0.16 -0.05 0.00 -0.04 7.03 7.10 1cw6A17 ASN 17 HD22 0.15 0.08 -0.01 -0.04 7.74 7.93 1cw6A17 TRP 18 H -0.33 0.17 -0.13 -0.55 7.97 7.13 1cw6A17 TRP 18 HA 0.06 0.09 0.40 -0.75 4.62 4.42 1cw6A17 TRP 18 HB2 0.03 0.26 0.01 -0.04 3.23 3.48 1cw6A17 TRP 18 HB3 0.05 0.03 0.05 -0.04 3.23 3.31 1cw6A17 TRP 18 HD1 -0.00 0.12 -0.09 -0.04 7.22 7.21 1cw6A17 TRP 18 HE1 -0.02 0.01 0.04 -0.04 10.20 10.20 1cw6A17 TRP 18 HE3 0.06 -0.09 0.04 -0.04 7.59 7.56 1cw6A17 TRP 18 HZ2 -0.01 0.03 0.01 -0.04 7.44 7.42 1cw6A17 TRP 18 HZ3 0.02 0.01 0.00 -0.04 7.13 7.12 1cw6A17 TRP 18 HH2 -0.01 0.03 0.00 -0.04 7.19 7.18 1cw6A17 GLY 19 H 0.26 0.99 0.23 -0.55 8.43 9.35 1cw6A17 GLY 19 HA2 0.14 0.10 0.40 -0.51 4.01 4.15 1cw6A17 GLY 19 HA3 0.10 0.15 0.33 -0.51 4.01 4.08 1cw6A17 GLU 20 H 0.16 0.01 -0.65 -0.55 8.60 7.58 1cw6A17 GLU 20 HA 0.10 0.22 0.47 -0.75 4.29 4.32 1cw6A17 GLU 20 HB2 0.22 -0.12 0.04 -0.04 2.09 2.20 1cw6A17 GLU 20 HB3 0.29 -0.03 -0.09 -0.04 1.99 2.12 1cw6A17 GLU 20 HG2 0.09 0.07 -0.04 -0.04 2.34 2.41 1cw6A17 GLU 20 HG3 0.18 0.02 -0.01 -0.04 2.34 2.49 1cw6A17 ALA 21 H 0.10 -0.02 -0.24 -0.55 8.40 7.69 1cw6A17 ALA 21 HA 0.03 0.05 0.24 -0.75 4.34 3.91 1cw6A17 ALA 21 HB3 -0.05 0.08 0.05 -0.04 1.41 1.45 1cw6A17 PHE 22 H 0.29 0.88 -0.10 -0.55 8.34 8.86 1cw6A17 PHE 22 HA 0.08 0.04 0.38 -0.75 4.62 4.37 1cw6A17 PHE 22 HB2 0.14 0.03 0.05 -0.04 3.15 3.34 1cw6A17 PHE 22 HB3 0.08 0.10 0.10 -0.04 3.06 3.30 1cw6A17 PHE 22 HD2 0.06 0.02 -0.20 -0.04 7.28 7.13 1cw6A17 PHE 22 HE2 0.04 0.01 -0.03 -0.04 7.38 7.36 1cw6A17 PHE 22 HZ 0.03 0.02 -0.02 -0.04 7.32 7.32 1cw6A17 SER 23 H 0.18 0.23 -0.60 -0.55 8.46 7.73 1cw6A17 SER 23 HA 0.04 0.04 0.42 -0.75 4.49 4.24 1cw6A17 SER 23 HB2 0.01 0.09 0.18 -0.04 3.95 4.19 1cw6A17 SER 23 HB3 -0.21 -0.02 0.02 -0.04 3.93 3.67 1cw6A17 ALA 24 H -0.05 0.14 -0.58 -0.55 8.40 7.36 1cw6A17 ALA 24 HA -0.18 0.08 0.52 -0.75 4.34 4.01 1cw6A17 ALA 24 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.45 1cw6A17 GLY 25 H -0.06 0.85 0.12 -0.55 8.43 8.79 1cw6A17 GLY 25 HA2 -0.03 0.07 0.43 -0.51 4.01 3.97 1cw6A17 GLY 25 HA3 -0.09 0.06 0.32 -0.51 4.01 3.79 1cw6A17 VAL 26 H -0.16 0.58 -0.21 -0.55 8.24 7.90 1cw6A17 VAL 26 HA -0.08 -0.01 0.47 -0.75 4.13 3.76 1cw6A17 VAL 26 HB 0.10 0.07 0.10 -0.04 2.12 2.35 1cw6A17 VAL 26 HG13 0.11 -0.02 -0.08 -0.04 0.97 0.94 1cw6A17 VAL 26 HG23 -0.40 0.00 0.05 -0.04 0.95 0.56 1cw6A17 HIS 27 H 0.08 0.38 -0.33 -0.55 8.41 8.00 1cw6A17 HIS 27 HA 0.02 -0.05 0.40 -0.75 4.63 4.24 1cw6A17 HIS 27 HB2 0.02 0.15 0.20 -0.04 3.26 3.59 1cw6A17 HIS 27 HB3 0.02 -0.03 0.04 -0.04 3.20 3.20 1cw6A17 HIS 27 HD2 0.03 -0.05 0.02 -0.04 6.97 6.91 1cw6A17 HIS 27 HE1 0.07 -0.09 0.04 -0.04 7.75 7.72 1cw6A17 ARG 28 H 0.08 0.39 -0.26 -0.55 8.46 8.11 1cw6A17 ARG 28 HA 0.07 0.08 0.47 -0.75 4.34 4.20 1cw6A17 ARG 28 HB2 0.04 -0.02 0.08 -0.04 1.90 1.96 1cw6A17 ARG 28 HB3 0.02 0.03 0.16 -0.04 1.80 1.96 1cw6A17 ARG 28 HG2 0.02 -0.05 -0.03 -0.04 1.67 1.57 1cw6A17 ARG 28 HG3 0.03 0.04 -0.29 -0.04 1.67 1.41 1cw6A17 ARG 28 HD2 0.04 -0.01 0.03 -0.04 3.22 3.25 1cw6A17 ARG 28 HD3 0.03 -0.04 -0.00 -0.04 3.22 3.16 1cw6A17 LEU 29 H 0.02 0.66 -0.05 -0.55 8.37 8.45 1cw6A17 LEU 29 HA 0.02 0.04 0.47 -0.75 4.35 4.13 1cw6A17 LEU 29 HB2 -0.04 -0.03 0.10 -0.04 1.64 1.63 1cw6A17 LEU 29 HB3 -0.03 -0.08 0.21 -0.04 1.64 1.70 1cw6A17 LEU 29 HG -0.01 -0.03 -0.21 -0.04 1.64 1.35 1cw6A17 LEU 29 HD13 -0.06 -0.00 -0.02 -0.04 0.93 0.82 1cw6A17 LEU 29 HD23 -0.07 -0.02 -0.04 -0.04 0.89 0.72 1cw6A17 ALA 30 H 0.04 0.42 0.16 -0.55 8.40 8.48 1cw6A17 ALA 30 HA 0.11 -0.00 0.47 -0.75 4.34 4.17 1cw6A17 ALA 30 HB3 0.06 -0.08 0.08 -0.04 1.41 1.43 1cw6A17 ASN 31 H 0.07 0.32 0.02 -0.55 8.53 8.40 1cw6A17 ASN 31 HA 0.02 0.00 0.40 -0.75 4.76 4.43 1cw6A17 ASN 31 HB2 0.04 -0.14 0.18 -0.04 2.88 2.91 1cw6A17 ASN 31 HB3 0.07 0.17 -0.12 -0.04 2.79 2.86 1cw6A17 ASN 31 HD21 0.12 0.16 -0.71 -0.04 7.03 6.55 1cw6A17 ASN 31 HD22 0.17 -0.17 -0.11 -0.04 7.74 7.58 1cw6A17 GLY 32 H 0.02 -0.08 -0.66 -0.55 8.43 7.16 1cw6A17 GLY 32 HA2 -0.01 0.07 0.42 -0.51 4.01 3.98 1cw6A17 GLY 32 HA3 0.01 0.06 0.28 -0.51 4.01 3.85 1cw6A17 GLY 33 H 0.03 0.15 -0.14 -0.55 8.43 7.92 1cw6A17 GLY 33 HA2 0.02 -0.08 0.31 -0.51 4.01 3.75 1cw6A17 GLY 33 HA3 0.00 0.21 0.66 -0.51 4.01 4.37 1cw6A17 ASN 34 H 0.02 0.06 0.09 -0.55 8.53 8.15 1cw6A17 ASN 34 HA -0.02 -0.04 0.36 -0.75 4.76 4.31 1cw6A17 ASN 34 HB2 -0.11 0.06 0.12 -0.04 2.88 2.90 1cw6A17 ASN 34 HB3 -0.03 -0.06 0.03 -0.04 2.79 2.69 1cw6A17 ASN 34 HD21 -0.01 -0.11 -0.26 -0.04 7.03 6.61 1cw6A17 ASN 34 HD22 -0.02 0.03 -0.14 -0.04 7.74 7.57 1cw6A17 GLY 35 H 0.05 -0.01 -0.05 -0.55 8.43 7.87 1cw6A17 GLY 35 HA2 -0.02 0.17 0.36 -0.51 4.01 4.01 1cw6A17 GLY 35 HA3 0.05 -0.07 0.34 -0.51 4.01 3.82 1cw6A17 PHE 36 H 0.18 0.05 -0.03 -0.55 8.34 7.99 1cw6A17 PHE 36 HA 0.09 0.13 0.48 -0.75 4.62 4.56 1cw6A17 PHE 36 HB2 -0.05 -0.09 -0.14 -0.04 3.15 2.83 1cw6A17 PHE 36 HB3 0.01 0.05 0.04 -0.04 3.06 3.11 1cw6A17 PHE 36 HD2 0.01 -0.04 -0.04 -0.04 7.28 7.16 1cw6A17 PHE 36 HE2 0.01 -0.04 0.02 -0.04 7.38 7.32 1cw6A17 PHE 36 HZ 0.01 -0.05 0.02 -0.04 7.32 7.26 1cw6A17 TRP 37 H 0.12 0.07 0.05 -0.55 7.97 7.66 1cw6A17 TRP 37 HA 0.07 0.06 0.21 -0.75 4.62 4.21 1cw6A17 TRP 37 HB2 0.06 0.03 -0.47 -0.04 3.23 2.81 1cw6A17 TRP 37 HB3 0.05 0.04 0.13 -0.04 3.23 3.41 1cw6A17 TRP 37 HD1 0.03 0.00 0.04 -0.04 7.22 7.25 1cw6A17 TRP 37 HE1 0.02 0.01 0.01 -0.04 10.20 10.20 1cw6A17 TRP 37 HE3 0.03 -0.10 -0.10 -0.04 7.59 7.38 1cw6A17 TRP 37 HZ2 0.02 0.01 0.01 -0.04 7.44 7.44 1cw6A17 TRP 37 HZ3 0.01 0.05 0.01 -0.04 7.13 7.17 1cw6A17 TRP 37 HH2 0.01 0.12 0.02 -0.04 7.19 7.31