============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 2 0.900 -8.569 1.892 4.457 -99.200 -91.000 PHE 8 1.000 -1.543 2.415 -5.168 -99.200 -91.000 PHE 20 1.000 9.979 -5.579 -3.927 -99.200 -91.000 PHE 22 1.000 6.168 -4.275 -9.533 -99.200 -91.000 TRP 29 1.040 2.686 1.518 0.088 -99.200 -91.000 TRP6 29 1.020 2.384 1.079 2.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fwoA8 ASP 1 HA -0.13 -0.12 0.22 -0.75 4.63 3.84 1fwoA8 ASP 1 HB2 -0.06 -0.02 0.10 -0.04 2.71 2.68 1fwoA8 ASP 1 HB3 -0.06 0.07 -0.02 -0.04 2.70 2.65 1fwoA8 HIS 2 H -0.06 1.06 0.30 -0.55 8.41 9.16 1fwoA8 HIS 2 HA -0.04 0.17 0.66 -0.75 4.63 4.66 1fwoA8 HIS 2 HB2 -0.04 0.16 -0.03 -0.04 3.26 3.31 1fwoA8 HIS 2 HB3 -0.04 -0.22 0.05 -0.04 3.20 2.93 1fwoA8 HIS 2 HD2 -0.00 0.12 -0.22 -0.04 6.97 6.83 1fwoA8 HIS 2 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 1fwoA8 VAL 3 H -0.00 0.18 0.03 -0.55 8.24 7.89 1fwoA8 VAL 3 HA -0.07 0.14 0.48 -0.75 4.13 3.92 1fwoA8 VAL 3 HB -0.04 0.22 -0.20 -0.04 2.12 2.06 1fwoA8 VAL 3 HG13 -0.06 0.01 0.02 -0.04 0.97 0.90 1fwoA8 VAL 3 HG23 -0.11 -0.04 -0.15 -0.04 0.95 0.62 1fwoA8 CYS 4 H -0.13 0.22 -0.28 -0.55 8.50 7.76 1fwoA8 CYS 4 HA -0.96 0.21 0.74 -0.75 4.58 3.82 1fwoA8 CYS 4 HB2 -0.09 0.01 -0.02 -0.04 2.97 2.83 1fwoA8 CYS 4 HB3 -0.84 0.09 -0.13 -0.04 2.97 2.05 1fwoA8 ASP 5 H -0.75 0.29 -0.01 -0.55 8.40 7.38 1fwoA8 ASP 5 HA -0.19 0.06 0.27 -0.75 4.63 4.01 1fwoA8 ASP 5 HB2 -0.54 0.01 -0.49 -0.04 2.71 1.64 1fwoA8 ASP 5 HB3 -0.20 0.17 0.15 -0.04 2.70 2.78 1fwoA8 ASP 6 H -0.23 0.02 -0.74 -0.55 8.40 6.91 1fwoA8 ASP 6 HA -0.07 0.04 0.26 -0.75 4.63 4.11 1fwoA8 ASP 6 HB2 -0.05 -0.09 -0.55 -0.04 2.71 1.98 1fwoA8 ASP 6 HB3 -0.02 0.13 0.28 -0.04 2.70 3.04 1fwoA8 ASN 7 H -0.02 0.69 -0.41 -0.55 8.53 8.24 1fwoA8 ASN 7 HA 0.05 0.06 0.42 -0.75 4.76 4.53 1fwoA8 ASN 7 HB2 0.05 -0.04 0.17 -0.04 2.88 3.03 1fwoA8 ASN 7 HB3 0.03 0.02 0.15 -0.04 2.79 2.96 1fwoA8 ASN 7 HD21 0.04 -0.01 0.15 -0.04 7.03 7.17 1fwoA8 ASN 7 HD22 0.04 -0.10 0.05 -0.04 7.74 7.70 1fwoA8 PHE 8 H 0.06 0.85 -0.30 -0.55 8.34 8.40 1fwoA8 PHE 8 HA -0.02 0.04 0.34 -0.75 4.62 4.23 1fwoA8 PHE 8 HB2 -0.06 0.23 -0.61 -0.04 3.15 2.67 1fwoA8 PHE 8 HB3 -0.14 -0.18 -0.17 -0.04 3.06 2.53 1fwoA8 PHE 8 HD2 0.02 -0.00 0.06 -0.04 7.28 7.31 1fwoA8 PHE 8 HE2 0.04 -0.02 0.07 -0.04 7.38 7.42 1fwoA8 PHE 8 HZ 0.01 -0.02 0.09 -0.04 7.32 7.37 1fwoA8 SER 9 H -1.14 0.26 0.15 -0.55 8.46 7.18 1fwoA8 SER 9 HA -0.14 0.15 0.44 -0.75 4.49 4.19 1fwoA8 SER 9 HB2 -0.13 0.07 0.07 -0.04 3.95 3.92 1fwoA8 SER 9 HB3 -0.17 0.05 -0.55 -0.04 3.93 3.22 1fwoA8 CYS 10 H -0.08 0.34 0.01 -0.55 8.50 8.22 1fwoA8 CYS 10 HA -0.11 0.14 0.54 -0.75 4.58 4.40 1fwoA8 CYS 10 HB2 0.03 -0.16 -0.41 -0.04 2.97 2.38 1fwoA8 CYS 10 HB3 0.06 0.10 -0.18 -0.04 2.97 2.91 1fwoA8 PRO 11 HA -0.11 0.18 0.49 -0.51 4.44 4.49 1fwoA8 PRO 11 HB2 -0.05 -0.11 0.08 -0.04 2.28 2.16 1fwoA8 PRO 11 HB3 -0.06 0.11 0.12 -0.04 2.02 2.15 1fwoA8 PRO 11 HG2 -0.02 -0.01 -0.01 -0.04 2.03 1.95 1fwoA8 PRO 11 HG3 -0.04 0.11 0.05 -0.04 2.03 2.10 1fwoA8 PRO 11 HD2 -0.02 0.11 0.17 -0.04 3.68 3.90 1fwoA8 PRO 11 HD3 -0.07 0.18 0.13 -0.04 3.65 3.85 1fwoA8 ALA 12 H -0.16 0.21 0.17 -0.55 8.40 8.08 1fwoA8 ALA 12 HA -0.36 0.13 0.39 -0.75 4.34 3.74 1fwoA8 ALA 12 HB3 -0.16 0.02 0.09 -0.04 1.41 1.32 1fwoA8 GLY 13 H -0.04 -0.05 -0.40 -0.55 8.43 7.40 1fwoA8 GLY 13 HA2 0.01 0.12 0.45 -0.51 4.01 4.08 1fwoA8 GLY 13 HA3 -0.00 -0.04 0.26 -0.51 4.01 3.72 1fwoA8 SER 14 H 0.05 0.24 -0.67 -0.55 8.46 7.53 1fwoA8 SER 14 HA 0.05 0.20 0.99 -0.75 4.49 4.97 1fwoA8 SER 14 HB2 0.07 0.01 -0.01 -0.04 3.95 3.97 1fwoA8 SER 14 HB3 0.07 -0.11 0.10 -0.04 3.93 3.95 1fwoA8 THR 15 H 0.10 0.08 0.21 -0.55 8.28 8.12 1fwoA8 THR 15 HA 0.08 0.06 0.44 -0.75 4.39 4.22 1fwoA8 THR 15 HB 0.07 -0.03 -0.29 -0.04 4.32 4.03 1fwoA8 THR 15 HG23 0.04 -0.03 -0.19 -0.04 1.22 1.00 1fwoA8 CYS 16 H 0.02 0.16 0.01 -0.55 8.50 8.14 1fwoA8 CYS 16 HA 0.30 -0.03 0.26 -0.75 4.58 4.35 1fwoA8 CYS 16 HB2 0.05 0.04 0.13 -0.04 2.97 3.16 1fwoA8 CYS 16 HB3 0.11 0.03 -0.06 -0.04 2.97 3.00 1fwoA8 SER 17 H 0.29 0.20 0.01 -0.55 8.46 8.41 1fwoA8 SER 17 HA 0.08 0.03 0.30 -0.75 4.49 4.15 1fwoA8 SER 17 HB2 0.05 0.20 0.24 -0.04 3.95 4.40 1fwoA8 SER 17 HB3 0.12 -0.26 0.27 -0.04 3.93 4.02 1fwoA8 SER 18 H -0.24 -0.03 0.03 -0.55 8.46 7.67 1fwoA8 SER 18 HA -1.56 0.05 0.39 -0.75 4.49 2.62 1fwoA8 SER 18 HB2 -0.39 -0.03 0.10 -0.04 3.95 3.59 1fwoA8 SER 18 HB3 -0.23 0.30 -0.19 -0.04 3.93 3.77 1fwoA8 ALA 19 H -0.40 0.04 0.13 -0.55 8.40 7.62 1fwoA8 ALA 19 HA -0.44 0.20 0.88 -0.75 4.34 4.22 1fwoA8 ALA 19 HB3 -0.10 -0.03 0.15 -0.04 1.41 1.39 1fwoA8 PHE 20 H 0.36 0.16 0.31 -0.55 8.34 8.62 1fwoA8 PHE 20 HA 0.05 -0.01 0.28 -0.75 4.62 4.18 1fwoA8 PHE 20 HB2 0.26 -0.23 0.21 -0.04 3.15 3.34 1fwoA8 PHE 20 HB3 0.04 0.26 0.09 -0.04 3.06 3.42 1fwoA8 PHE 20 HD2 -0.08 -0.20 0.12 -0.04 7.28 7.07 1fwoA8 PHE 20 HE2 -0.08 -0.02 -0.10 -0.04 7.38 7.14 1fwoA8 PHE 20 HZ -0.06 -0.00 -0.08 -0.04 7.32 7.14 1fwoA8 GLY 21 H 0.51 -0.16 0.17 -0.55 8.43 8.41 1fwoA8 GLY 21 HA2 -0.57 0.03 0.22 -0.51 4.01 3.18 1fwoA8 GLY 21 HA3 -0.23 0.21 0.67 -0.51 4.01 4.15 1fwoA8 PHE 22 H 0.29 -0.19 0.21 -0.55 8.34 8.10 1fwoA8 PHE 22 HA 0.02 0.23 0.74 -0.75 4.62 4.86 1fwoA8 PHE 22 HB2 0.03 0.05 0.06 -0.04 3.15 3.25 1fwoA8 PHE 22 HB3 0.02 0.10 -0.30 -0.04 3.06 2.84 1fwoA8 PHE 22 HD2 0.08 -0.05 -0.02 -0.04 7.28 7.25 1fwoA8 PHE 22 HE2 0.07 0.09 0.02 -0.04 7.38 7.52 1fwoA8 PHE 22 HZ 0.02 0.06 0.04 -0.04 7.32 7.41 1fwoA8 ARG 23 H -1.24 -0.12 0.19 -0.55 8.46 6.74 1fwoA8 ARG 23 HA -0.27 0.13 0.44 -0.75 4.34 3.89 1fwoA8 ARG 23 HB2 -0.22 0.30 0.03 -0.04 1.90 1.98 1fwoA8 ARG 23 HB3 -0.89 -0.13 -0.13 -0.04 1.80 0.61 1fwoA8 ARG 23 HG2 -0.10 0.01 -0.03 -0.04 1.67 1.52 1fwoA8 ARG 23 HG3 -0.25 -0.05 -0.28 -0.04 1.67 1.05 1fwoA8 ARG 23 HD2 -0.11 -0.02 -0.00 -0.04 3.22 3.05 1fwoA8 ARG 23 HD3 -0.18 -0.02 0.16 -0.04 3.22 3.13 1fwoA8 ASN 24 H -2.11 0.04 0.17 -0.55 8.53 6.09 1fwoA8 ASN 24 HA -0.26 0.14 0.55 -0.75 4.76 4.43 1fwoA8 ASN 24 HB2 0.13 0.05 0.12 -0.04 2.88 3.14 1fwoA8 ASN 24 HB3 0.26 -0.05 0.10 -0.04 2.79 3.06 1fwoA8 ASN 24 HD21 0.13 0.02 0.00 -0.04 7.03 7.14 1fwoA8 ASN 24 HD22 0.03 0.04 -0.02 -0.04 7.74 7.75 1fwoA8 LEU 25 H -0.30 0.17 0.13 -0.55 8.37 7.82 1fwoA8 LEU 25 HA -1.60 0.15 0.63 -0.75 4.35 2.78 1fwoA8 LEU 25 HB2 -0.28 -0.03 0.19 -0.04 1.64 1.48 1fwoA8 LEU 25 HB3 -0.35 0.03 0.24 -0.04 1.64 1.51 1fwoA8 LEU 25 HG -0.23 0.01 0.04 -0.04 1.64 1.42 1fwoA8 LEU 25 HD13 -0.60 0.01 -0.02 -0.04 0.93 0.27 1fwoA8 LEU 25 HD23 -0.34 -0.03 -0.17 -0.04 0.89 0.31 1fwoA8 SER 26 H -0.25 0.18 -0.59 -0.55 8.46 7.25 1fwoA8 SER 26 HA -0.08 0.24 0.83 -0.75 4.49 4.72 1fwoA8 SER 26 HB2 -0.03 0.04 -0.07 -0.04 3.95 3.85 1fwoA8 SER 26 HB3 0.03 -0.02 -0.08 -0.04 3.93 3.82 1fwoA8 LEU 27 H 0.03 0.08 0.10 -0.55 8.37 8.04 1fwoA8 LEU 27 HA -0.01 0.08 0.62 -0.75 4.35 4.28 1fwoA8 LEU 27 HB2 0.08 -0.07 0.23 -0.04 1.64 1.84 1fwoA8 LEU 27 HB3 0.14 0.08 0.16 -0.04 1.64 1.99 1fwoA8 LEU 27 HG 0.11 0.00 0.04 -0.04 1.64 1.75 1fwoA8 LEU 27 HD13 -0.11 0.05 0.00 -0.04 0.93 0.84 1fwoA8 LEU 27 HD23 0.02 -0.03 -0.04 -0.04 0.89 0.79 1fwoA8 VAL 28 H 0.11 0.01 0.07 -0.55 8.24 7.88 1fwoA8 VAL 28 HA 0.05 0.02 0.31 -0.75 4.13 3.76 1fwoA8 VAL 28 HB 0.10 0.10 -0.87 -0.04 2.12 1.40 1fwoA8 VAL 28 HG13 -0.13 0.00 -0.21 -0.04 0.97 0.59 1fwoA8 VAL 28 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.81 1fwoA8 TRP 29 H -0.13 0.12 0.07 -0.55 7.97 7.48 1fwoA8 TRP 29 HA -0.04 0.27 0.62 -0.75 4.62 4.71 1fwoA8 TRP 29 HB2 -0.11 -0.04 -0.05 -0.04 3.23 3.00 1fwoA8 TRP 29 HB3 0.06 -0.11 -0.17 -0.04 3.23 2.96 1fwoA8 TRP 29 HD1 -0.12 -0.29 -0.63 -0.04 7.22 6.14 1fwoA8 TRP 29 HE1 -0.00 -0.13 -0.20 -0.04 10.20 9.83 1fwoA8 TRP 29 HE3 0.03 -0.22 -0.64 -0.04 7.59 6.71 1fwoA8 TRP 29 HZ2 0.01 -0.06 -0.07 -0.04 7.44 7.28 1fwoA8 TRP 29 HZ3 0.00 0.24 -0.18 -0.04 7.13 7.14 1fwoA8 TRP 29 HH2 0.01 -0.02 -0.03 -0.04 7.19 7.11 1fwoA8 GLY 30 H 0.03 0.08 0.07 -0.55 8.43 8.07 1fwoA8 GLY 30 HA2 0.08 0.12 0.76 -0.51 4.01 4.46 1fwoA8 GLY 30 HA3 0.03 0.08 0.31 -0.51 4.01 3.92 1fwoA8 CYS 31 H 0.22 0.18 0.14 -0.55 8.50 8.49 1fwoA8 CYS 31 HA 0.16 0.16 0.49 -0.75 4.58 4.64 1fwoA8 CYS 31 HB2 0.21 0.01 0.17 -0.04 2.97 3.32 1fwoA8 CYS 31 HB3 0.09 0.01 0.10 -0.04 2.97 3.14 1fwoA8 SER 32 H 0.09 0.23 0.35 -0.55 8.46 8.59 1fwoA8 SER 32 HA 0.04 0.18 0.86 -0.75 4.49 4.82 1fwoA8 SER 32 HB2 0.04 0.04 -0.08 -0.04 3.95 3.91 1fwoA8 SER 32 HB3 0.03 -0.00 0.05 -0.04 3.93 3.97 1fwoA8 PRO 33 HA 0.03 0.23 0.55 -0.51 4.44 4.74 1fwoA8 PRO 33 HB2 0.02 0.05 -0.06 -0.04 2.28 2.25 1fwoA8 PRO 33 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 1fwoA8 PRO 33 HG2 0.02 -0.00 0.13 -0.04 2.03 2.13 1fwoA8 PRO 33 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 1fwoA8 PRO 33 HD2 0.02 0.09 0.21 -0.04 3.68 3.96 1fwoA8 PRO 33 HD3 0.03 0.14 0.19 -0.04 3.65 3.97 1fwoA8 VAL 34 H 0.04 0.48 0.16 -0.55 8.24 8.37 1fwoA8 VAL 34 HA 0.04 -0.03 0.28 -0.75 4.13 3.67 1fwoA8 VAL 34 HB 0.07 0.27 -0.01 -0.04 2.12 2.41 1fwoA8 VAL 34 HG13 0.04 0.01 0.08 -0.04 0.97 1.05 1fwoA8 VAL 34 HG23 0.04 -0.03 -0.01 -0.04 0.95 0.91 1fwoA8 GLU 35 H 0.02 0.33 0.22 -0.55 8.60 8.63 1fwoA8 GLU 35 HA 0.01 0.02 0.08 -0.75 4.29 3.65 1fwoA8 GLU 35 HB2 0.01 0.01 0.10 -0.04 2.09 2.18 1fwoA8 GLU 35 HB3 0.01 -0.01 0.04 -0.04 1.99 1.99 1fwoA8 GLU 35 HG2 0.01 -0.02 0.03 -0.04 2.34 2.33 1fwoA8 GLU 35 HG3 0.01 0.06 0.05 -0.04 2.34 2.42