============================================================================= 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 -1.636 -1.171 4.829 -99.200 -91.000 TYR 3 0.840 -6.784 -5.924 -0.330 -99.200 -91.000 HIS 8 0.900 -5.045 1.288 5.422 -99.200 -91.000 TRP 18 1.040 -4.453 8.566 -0.419 -99.200 -91.000 TRP6 18 1.020 -3.534 7.697 -2.400 -99.200 -91.000 PHE 22 1.000 5.512 9.857 1.188 -99.200 -91.000 HIS 27 0.900 8.963 2.316 4.533 -99.200 -91.000 PHE 36 1.000 24.948 0.402 3.332 -99.200 -91.000 TRP 37 1.040 19.179 -6.222 -2.232 -99.200 -91.000 TRP6 37 1.020 18.393 -8.169 -1.157 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cw6A1 LYS 1 HA -0.05 -0.05 0.25 -0.75 4.32 3.72 1cw6A1 LYS 1 HB2 -0.23 0.07 -0.02 -0.04 1.87 1.65 1cw6A1 LYS 1 HB3 -0.06 0.03 0.08 -0.04 1.79 1.80 1cw6A1 LYS 1 HG2 0.01 -0.14 0.19 -0.04 1.46 1.48 1cw6A1 LYS 1 HG3 -0.16 0.02 0.05 -0.04 1.46 1.33 1cw6A1 LYS 1 HD2 0.15 -0.01 -0.02 -0.04 1.69 1.77 1cw6A1 LYS 1 HD3 -0.06 0.04 -0.01 -0.04 1.68 1.61 1cw6A1 LYS 1 HE2 0.00 0.02 0.05 -0.04 2.99 3.03 1cw6A1 LYS 1 HE3 0.04 -0.03 0.01 -0.04 2.99 2.97 1cw6A1 TYR 2 H 0.04 0.10 0.13 -0.55 8.29 8.01 1cw6A1 TYR 2 HA 0.01 0.23 0.61 -0.75 4.56 4.66 1cw6A1 TYR 2 HB2 -0.12 0.05 0.13 -0.04 3.06 3.08 1cw6A1 TYR 2 HB3 -0.09 -0.05 0.02 -0.04 2.98 2.83 1cw6A1 TYR 2 HD2 -0.22 -0.00 -0.07 -0.04 7.15 6.81 1cw6A1 TYR 2 HE2 -0.56 -0.02 -0.09 -0.04 6.85 6.14 1cw6A1 TYR 3 H -0.17 0.26 0.23 -0.55 8.29 8.06 1cw6A1 TYR 3 HA 0.01 0.27 0.85 -0.75 4.56 4.93 1cw6A1 TYR 3 HB2 -0.13 0.02 0.16 -0.04 3.06 3.07 1cw6A1 TYR 3 HB3 -0.06 0.01 0.20 -0.04 2.98 3.09 1cw6A1 TYR 3 HD2 -0.05 0.04 -0.05 -0.04 7.15 7.05 1cw6A1 TYR 3 HE2 -0.02 -0.02 -0.06 -0.04 6.85 6.71 1cw6A1 GLY 4 H 0.22 0.16 -0.41 -0.55 8.43 7.86 1cw6A1 GLY 4 HA2 0.21 0.01 0.28 -0.51 4.01 4.00 1cw6A1 GLY 4 HA3 0.10 0.13 0.29 -0.51 4.01 4.03 1cw6A1 ASN 5 H -0.00 -0.17 -0.95 -0.55 8.53 6.86 1cw6A1 ASN 5 HA 0.02 0.18 0.66 -0.75 4.76 4.87 1cw6A1 ASN 5 HB2 -0.01 0.23 -0.02 -0.04 2.88 3.04 1cw6A1 ASN 5 HB3 -0.07 -0.05 0.17 -0.04 2.79 2.80 1cw6A1 ASN 5 HD21 0.02 -0.05 0.04 -0.04 7.03 7.00 1cw6A1 ASN 5 HD22 0.03 0.67 0.25 -0.04 7.74 8.65 1cw6A1 GLY 6 H 0.12 0.20 -0.11 -0.55 8.43 8.09 1cw6A1 GLY 6 HA2 -0.02 0.02 0.18 -0.51 4.01 3.68 1cw6A1 GLY 6 HA3 -0.08 -0.07 0.35 -0.51 4.01 3.70 1cw6A1 VAL 7 H -0.60 -0.12 -0.40 -0.55 8.24 6.57 1cw6A1 VAL 7 HA -0.39 0.29 1.04 -0.75 4.13 4.31 1cw6A1 VAL 7 HB -0.09 -0.12 0.04 -0.04 2.12 1.91 1cw6A1 VAL 7 HG13 -0.06 0.03 -0.17 -0.04 0.97 0.73 1cw6A1 VAL 7 HG23 -0.27 0.04 -0.16 -0.04 0.95 0.52 1cw6A1 HIS 8 H -0.55 0.59 0.34 -0.55 8.41 8.24 1cw6A1 HIS 8 HA -0.09 0.71 0.97 -0.75 4.63 5.46 1cw6A1 HIS 8 HB2 -0.00 0.02 -0.19 -0.04 3.26 3.05 1cw6A1 HIS 8 HB3 0.04 0.03 -0.23 -0.04 3.20 3.00 1cw6A1 HIS 8 HD2 0.04 0.07 -0.09 -0.04 6.97 6.94 1cw6A1 HIS 8 HE1 0.00 -0.16 -0.11 -0.04 7.75 7.44 1cw6A1 CYS 9 H 0.07 0.46 0.12 -0.55 8.50 8.60 1cw6A1 CYS 9 HA 0.01 0.37 1.07 -0.75 4.58 5.27 1cw6A1 CYS 9 HB2 0.05 0.03 0.14 -0.04 2.97 3.15 1cw6A1 CYS 9 HB3 0.04 -0.09 -0.28 -0.04 2.97 2.59 1cw6A1 THR 10 H 0.01 0.45 0.20 -0.55 8.28 8.39 1cw6A1 THR 10 HA 0.03 0.16 0.82 -0.75 4.39 4.66 1cw6A1 THR 10 HB 0.04 -0.03 0.06 -0.04 4.32 4.34 1cw6A1 THR 10 HG23 0.10 0.02 -0.13 -0.04 1.22 1.17 1cw6A1 LYS 11 H 0.02 0.16 0.14 -0.55 8.42 8.18 1cw6A1 LYS 11 HA 0.01 0.03 0.30 -0.75 4.32 3.91 1cw6A1 LYS 11 HB2 0.01 0.03 0.15 -0.04 1.87 2.01 1cw6A1 LYS 11 HB3 0.01 -0.04 0.01 -0.04 1.79 1.73 1cw6A1 LYS 11 HG2 0.01 -0.08 -0.50 -0.04 1.46 0.85 1cw6A1 LYS 11 HG3 0.01 0.15 -0.17 -0.04 1.46 1.41 1cw6A1 LYS 11 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1cw6A1 LYS 11 HD3 0.01 -0.03 -0.09 -0.04 1.68 1.53 1cw6A1 LYS 11 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1cw6A1 LYS 11 HE3 0.00 0.07 -0.08 -0.04 2.99 2.95 1cw6A1 SER 12 H 0.01 -0.00 -0.74 -0.55 8.46 7.18 1cw6A1 SER 12 HA 0.01 -0.02 0.16 -0.75 4.49 3.88 1cw6A1 SER 12 HB2 0.01 -0.05 0.12 -0.04 3.95 3.99 1cw6A1 SER 12 HB3 0.01 -0.09 -0.30 -0.04 3.93 3.50 1cw6A1 GLY 13 H 0.01 0.14 -0.25 -0.55 8.43 7.78 1cw6A1 GLY 13 HA2 -0.00 0.03 0.57 -0.51 4.01 4.10 1cw6A1 GLY 13 HA3 -0.00 0.07 0.22 -0.51 4.01 3.79 1cw6A1 CYS 14 H -0.01 0.16 0.12 -0.55 8.50 8.22 1cw6A1 CYS 14 HA -0.03 0.18 0.81 -0.75 4.58 4.79 1cw6A1 CYS 14 HB2 -0.04 -0.01 0.10 -0.04 2.97 2.98 1cw6A1 CYS 14 HB3 -0.04 0.03 -0.09 -0.04 2.97 2.83 1cw6A1 SER 15 H -0.15 0.87 0.47 -0.55 8.46 9.10 1cw6A1 SER 15 HA -0.14 0.15 0.73 -0.75 4.49 4.48 1cw6A1 SER 15 HB2 -0.07 0.08 -0.22 -0.04 3.95 3.70 1cw6A1 SER 15 HB3 -0.15 -0.02 -0.03 -0.04 3.93 3.70 1cw6A1 VAL 16 H -0.26 0.23 0.19 -0.55 8.24 7.85 1cw6A1 VAL 16 HA -0.62 0.24 1.22 -0.75 4.13 4.21 1cw6A1 VAL 16 HB -1.38 -0.00 0.20 -0.04 2.12 0.90 1cw6A1 VAL 16 HG13 -1.49 -0.09 0.16 -0.04 0.97 -0.49 1cw6A1 VAL 16 HG23 -0.59 0.03 -0.03 -0.04 0.95 0.32 1cw6A1 ASN 17 H -0.41 0.24 0.16 -0.55 8.53 7.97 1cw6A1 ASN 17 HA 0.01 0.21 0.50 -0.75 4.76 4.73 1cw6A1 ASN 17 HB2 0.30 0.02 0.11 -0.04 2.88 3.27 1cw6A1 ASN 17 HB3 0.18 -0.19 0.01 -0.04 2.79 2.76 1cw6A1 ASN 17 HD21 0.13 -0.08 0.05 -0.04 7.03 7.09 1cw6A1 ASN 17 HD22 0.12 0.08 0.02 -0.04 7.74 7.91 1cw6A1 TRP 18 H -0.34 0.16 -0.28 -0.55 7.97 6.97 1cw6A1 TRP 18 HA 0.05 0.08 0.39 -0.75 4.62 4.39 1cw6A1 TRP 18 HB2 0.01 0.22 -0.07 -0.04 3.23 3.35 1cw6A1 TRP 18 HB3 0.01 0.03 0.06 -0.04 3.23 3.29 1cw6A1 TRP 18 HD1 -0.02 0.09 -0.05 -0.04 7.22 7.20 1cw6A1 TRP 18 HE1 -0.03 0.01 0.05 -0.04 10.20 10.19 1cw6A1 TRP 18 HE3 0.05 -0.11 0.04 -0.04 7.59 7.53 1cw6A1 TRP 18 HZ2 -0.02 0.03 0.02 -0.04 7.44 7.43 1cw6A1 TRP 18 HZ3 0.03 0.01 -0.01 -0.04 7.13 7.12 1cw6A1 TRP 18 HH2 -0.00 0.03 0.00 -0.04 7.19 7.18 1cw6A1 GLY 19 H 0.27 0.91 0.43 -0.55 8.43 9.49 1cw6A1 GLY 19 HA2 0.22 0.08 0.37 -0.51 4.01 4.17 1cw6A1 GLY 19 HA3 0.16 0.14 0.34 -0.51 4.01 4.14 1cw6A1 GLU 20 H 0.19 0.04 -0.75 -0.55 8.60 7.53 1cw6A1 GLU 20 HA 0.12 0.20 0.43 -0.75 4.29 4.28 1cw6A1 GLU 20 HB2 0.30 -0.15 0.00 -0.04 2.09 2.20 1cw6A1 GLU 20 HB3 0.35 0.03 -0.05 -0.04 1.99 2.28 1cw6A1 GLU 20 HG2 0.12 0.04 -0.08 -0.04 2.34 2.39 1cw6A1 GLU 20 HG3 0.23 0.01 -0.02 -0.04 2.34 2.52 1cw6A1 ALA 21 H 0.15 0.01 -0.23 -0.55 8.40 7.78 1cw6A1 ALA 21 HA 0.09 0.01 0.43 -0.75 4.34 4.12 1cw6A1 ALA 21 HB3 -0.00 0.03 0.02 -0.04 1.41 1.42 1cw6A1 PHE 22 H 0.33 1.13 0.03 -0.55 8.34 9.28 1cw6A1 PHE 22 HA 0.09 0.03 0.36 -0.75 4.62 4.35 1cw6A1 PHE 22 HB2 0.15 -0.01 0.01 -0.04 3.15 3.26 1cw6A1 PHE 22 HB3 0.10 0.09 0.09 -0.04 3.06 3.29 1cw6A1 PHE 22 HD2 0.06 0.03 -0.06 -0.04 7.28 7.27 1cw6A1 PHE 22 HE2 0.04 0.02 -0.03 -0.04 7.38 7.37 1cw6A1 PHE 22 HZ 0.03 0.03 -0.02 -0.04 7.32 7.32 1cw6A1 SER 23 H 0.12 0.27 -0.59 -0.55 8.46 7.71 1cw6A1 SER 23 HA -0.24 0.06 0.48 -0.75 4.49 4.03 1cw6A1 SER 23 HB2 -0.10 -0.02 0.08 -0.04 3.95 3.87 1cw6A1 SER 23 HB3 0.05 0.14 0.15 -0.04 3.93 4.24 1cw6A1 ALA 24 H -0.10 0.16 -0.47 -0.55 8.40 7.44 1cw6A1 ALA 24 HA -0.29 0.07 0.50 -0.75 4.34 3.87 1cw6A1 ALA 24 HB3 0.01 0.02 0.12 -0.04 1.41 1.51 1cw6A1 GLY 25 H -0.08 0.74 0.07 -0.55 8.43 8.62 1cw6A1 GLY 25 HA2 -0.03 0.06 0.43 -0.51 4.01 3.96 1cw6A1 GLY 25 HA3 -0.04 0.05 0.30 -0.51 4.01 3.81 1cw6A1 VAL 26 H -0.32 0.63 -0.12 -0.55 8.24 7.88 1cw6A1 VAL 26 HA -0.14 -0.02 0.40 -0.75 4.13 3.62 1cw6A1 VAL 26 HB -0.20 0.08 0.10 -0.04 2.12 2.06 1cw6A1 VAL 26 HG13 -0.05 -0.00 -0.06 -0.04 0.97 0.81 1cw6A1 VAL 26 HG23 -0.88 0.07 0.08 -0.04 0.95 0.17 1cw6A1 HIS 27 H -0.04 0.34 -0.45 -0.55 8.41 7.71 1cw6A1 HIS 27 HA -0.07 0.04 0.36 -0.75 4.63 4.20 1cw6A1 HIS 27 HB2 -0.05 0.13 0.17 -0.04 3.26 3.47 1cw6A1 HIS 27 HB3 -0.06 -0.04 0.03 -0.04 3.20 3.09 1cw6A1 HIS 27 HD2 -0.05 -0.07 0.01 -0.04 6.97 6.81 1cw6A1 HIS 27 HE1 -0.04 -0.10 0.03 -0.04 7.75 7.59 1cw6A1 ARG 28 H 0.02 0.35 -0.23 -0.55 8.46 8.06 1cw6A1 ARG 28 HA -0.00 0.06 0.50 -0.75 4.34 4.14 1cw6A1 ARG 28 HB2 0.01 -0.02 0.11 -0.04 1.90 1.96 1cw6A1 ARG 28 HB3 -0.00 0.08 0.21 -0.04 1.80 2.05 1cw6A1 ARG 28 HG2 0.01 -0.05 -0.01 -0.04 1.67 1.59 1cw6A1 ARG 28 HG3 0.01 0.02 -0.27 -0.04 1.67 1.38 1cw6A1 ARG 28 HD2 0.00 0.00 0.06 -0.04 3.22 3.24 1cw6A1 ARG 28 HD3 0.02 -0.04 0.01 -0.04 3.22 3.17 1cw6A1 LEU 29 H -0.01 0.80 0.06 -0.55 8.37 8.67 1cw6A1 LEU 29 HA 0.00 0.05 0.53 -0.75 4.35 4.18 1cw6A1 LEU 29 HB2 -0.01 -0.04 0.05 -0.04 1.64 1.61 1cw6A1 LEU 29 HB3 -0.03 -0.03 0.11 -0.04 1.64 1.64 1cw6A1 LEU 29 HG -0.00 0.03 -0.28 -0.04 1.64 1.34 1cw6A1 LEU 29 HD13 0.01 -0.01 0.03 -0.04 0.93 0.93 1cw6A1 LEU 29 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 1cw6A1 ALA 30 H -0.02 0.71 0.10 -0.55 8.40 8.64 1cw6A1 ALA 30 HA -0.01 0.01 0.35 -0.75 4.34 3.94 1cw6A1 ALA 30 HB3 -0.03 -0.03 0.09 -0.04 1.41 1.40 1cw6A1 ASN 31 H -0.02 0.11 -1.02 -0.55 8.53 7.06 1cw6A1 ASN 31 HA -0.05 0.09 0.62 -0.75 4.76 4.67 1cw6A1 ASN 31 HB2 -0.07 0.25 0.16 -0.04 2.88 3.17 1cw6A1 ASN 31 HB3 -0.04 0.07 0.08 -0.04 2.79 2.86 1cw6A1 ASN 31 HD21 -0.15 -0.02 0.02 -0.04 7.03 6.84 1cw6A1 ASN 31 HD22 -0.41 -0.04 0.00 -0.04 7.74 7.25 1cw6A1 GLY 32 H 0.01 0.29 -0.17 -0.55 8.43 8.01 1cw6A1 GLY 32 HA2 0.06 0.11 0.46 -0.51 4.01 4.14 1cw6A1 GLY 32 HA3 0.04 -0.02 0.37 -0.51 4.01 3.89 1cw6A1 GLY 33 H 0.04 0.69 -0.39 -0.55 8.43 8.23 1cw6A1 GLY 33 HA2 0.03 0.10 0.72 -0.51 4.01 4.34 1cw6A1 GLY 33 HA3 0.02 0.05 0.30 -0.51 4.01 3.87 1cw6A1 ASN 34 H 0.05 0.31 -0.12 -0.55 8.53 8.22 1cw6A1 ASN 34 HA 0.05 -0.01 0.36 -0.75 4.76 4.41 1cw6A1 ASN 34 HB2 0.06 0.15 0.18 -0.04 2.88 3.23 1cw6A1 ASN 34 HB3 0.05 -0.05 0.03 -0.04 2.79 2.77 1cw6A1 ASN 34 HD21 0.03 -0.00 -0.06 -0.04 7.03 6.96 1cw6A1 ASN 34 HD22 0.02 -0.02 -0.06 -0.04 7.74 7.64 1cw6A1 GLY 35 H 0.11 0.89 0.19 -0.55 8.43 9.07 1cw6A1 GLY 35 HA2 0.13 0.12 0.54 -0.51 4.01 4.30 1cw6A1 GLY 35 HA3 0.14 -0.10 0.33 -0.51 4.01 3.87 1cw6A1 PHE 36 H 0.15 0.05 0.10 -0.55 8.34 8.09 1cw6A1 PHE 36 HA 0.08 -0.08 0.39 -0.75 4.62 4.25 1cw6A1 PHE 36 HB2 0.03 0.05 -0.34 -0.04 3.15 2.85 1cw6A1 PHE 36 HB3 0.02 0.09 0.26 -0.04 3.06 3.39 1cw6A1 PHE 36 HD2 0.02 0.00 0.00 -0.04 7.28 7.26 1cw6A1 PHE 36 HE2 0.01 -0.01 0.01 -0.04 7.38 7.35 1cw6A1 PHE 36 HZ 0.01 -0.01 0.01 -0.04 7.32 7.29 1cw6A1 TRP 37 H 0.21 0.01 -0.02 -0.55 7.97 7.61 1cw6A1 TRP 37 HA 0.04 0.26 0.29 -0.75 4.62 4.46 1cw6A1 TRP 37 HB2 -0.01 -0.03 0.01 -0.04 3.23 3.16 1cw6A1 TRP 37 HB3 -0.02 -0.02 0.06 -0.04 3.23 3.21 1cw6A1 TRP 37 HD1 0.01 0.04 -0.08 -0.04 7.22 7.15 1cw6A1 TRP 37 HE1 0.01 0.00 -0.02 -0.04 10.20 10.15 1cw6A1 TRP 37 HE3 -0.01 -0.02 0.01 -0.04 7.59 7.53 1cw6A1 TRP 37 HZ2 0.00 -0.00 -0.00 -0.04 7.44 7.40 1cw6A1 TRP 37 HZ3 -0.01 -0.02 0.00 -0.04 7.13 7.07 1cw6A1 TRP 37 HH2 0.00 -0.01 -0.00 -0.04 7.19 7.14