============================================================================= 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 -6.616 4.097 5.029 -99.200 -91.000 PHE 8 1.000 -2.573 1.330 -1.577 -99.200 -91.000 PHE 20 1.000 11.384 -2.133 -3.352 -99.200 -91.000 PHE 22 1.000 15.318 -3.400 0.315 -99.200 -91.000 TRP 29 1.040 3.726 -0.263 -1.253 -99.200 -91.000 TRP6 29 1.020 1.878 1.058 -0.490 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fwoA1 ASP 1 HA 0.05 -0.17 0.08 -0.75 4.63 3.83 1fwoA1 ASP 1 HB2 0.05 -0.04 -0.05 -0.04 2.71 2.63 1fwoA1 ASP 1 HB3 0.03 -0.02 0.00 -0.04 2.70 2.66 1fwoA1 HIS 2 H 0.18 -0.08 0.00 -0.55 8.41 7.97 1fwoA1 HIS 2 HA 0.07 0.25 0.76 -0.75 4.63 4.96 1fwoA1 HIS 2 HB2 0.09 0.18 0.24 -0.04 3.26 3.72 1fwoA1 HIS 2 HB3 0.17 -0.18 0.09 -0.04 3.20 3.24 1fwoA1 HIS 2 HD2 0.09 -0.03 0.01 -0.04 6.97 7.00 1fwoA1 HIS 2 HE1 0.03 0.05 0.01 -0.04 7.75 7.80 1fwoA1 VAL 3 H -0.39 0.11 -0.02 -0.55 8.24 7.39 1fwoA1 VAL 3 HA 0.18 0.30 0.44 -0.75 4.13 4.29 1fwoA1 VAL 3 HB 0.09 0.19 -0.20 -0.04 2.12 2.16 1fwoA1 VAL 3 HG13 0.06 -0.03 -0.01 -0.04 0.97 0.94 1fwoA1 VAL 3 HG23 0.07 0.02 -0.07 -0.04 0.95 0.93 1fwoA1 CYS 4 H 0.34 0.05 -0.17 -0.55 8.50 8.18 1fwoA1 CYS 4 HA -0.10 0.12 0.57 -0.75 4.58 4.41 1fwoA1 CYS 4 HB2 -0.40 -0.05 -0.01 -0.04 2.97 2.47 1fwoA1 CYS 4 HB3 -0.21 0.02 -0.09 -0.04 2.97 2.65 1fwoA1 ASP 5 H -0.00 0.13 0.08 -0.55 8.40 8.06 1fwoA1 ASP 5 HA 0.08 0.02 0.34 -0.75 4.63 4.32 1fwoA1 ASP 5 HB2 0.38 -0.03 -0.11 -0.04 2.71 2.90 1fwoA1 ASP 5 HB3 0.57 0.15 -0.30 -0.04 2.70 3.08 1fwoA1 ASP 6 H 0.17 0.13 0.11 -0.55 8.40 8.26 1fwoA1 ASP 6 HA 0.06 0.17 0.60 -0.75 4.63 4.70 1fwoA1 ASP 6 HB2 0.05 -0.07 0.01 -0.04 2.71 2.66 1fwoA1 ASP 6 HB3 0.02 0.00 0.08 -0.04 2.70 2.77 1fwoA1 ASN 7 H 0.00 0.11 0.10 -0.55 8.53 8.19 1fwoA1 ASN 7 HA -0.01 0.08 0.44 -0.75 4.76 4.51 1fwoA1 ASN 7 HB2 -0.08 0.02 0.18 -0.04 2.88 2.95 1fwoA1 ASN 7 HB3 -0.05 0.01 0.16 -0.04 2.79 2.87 1fwoA1 ASN 7 HD21 -0.21 0.00 0.19 -0.04 7.03 6.98 1fwoA1 ASN 7 HD22 -0.30 0.03 0.09 -0.04 7.74 7.52 1fwoA1 PHE 8 H 0.08 0.69 0.41 -0.55 8.34 8.96 1fwoA1 PHE 8 HA -0.11 0.04 0.48 -0.75 4.62 4.26 1fwoA1 PHE 8 HB2 -0.35 0.15 -0.43 -0.04 3.15 2.48 1fwoA1 PHE 8 HB3 0.06 0.15 -0.17 -0.04 3.06 3.06 1fwoA1 PHE 8 HD2 -0.27 -0.03 -0.23 -0.04 7.28 6.71 1fwoA1 PHE 8 HE2 0.15 -0.12 -0.33 -0.04 7.38 7.04 1fwoA1 PHE 8 HZ 0.20 -0.00 -0.35 -0.04 7.32 7.13 1fwoA1 SER 9 H -0.97 0.21 0.11 -0.55 8.46 7.26 1fwoA1 SER 9 HA 0.16 0.10 0.19 -0.75 4.49 4.19 1fwoA1 SER 9 HB2 0.02 0.12 0.08 -0.04 3.95 4.12 1fwoA1 SER 9 HB3 -0.01 0.16 -0.44 -0.04 3.93 3.60 1fwoA1 CYS 10 H 0.17 0.13 0.05 -0.55 8.50 8.30 1fwoA1 CYS 10 HA 0.00 0.24 0.60 -0.75 4.58 4.67 1fwoA1 CYS 10 HB2 0.31 -0.08 -0.36 -0.04 2.97 2.79 1fwoA1 CYS 10 HB3 0.18 -0.08 -0.14 -0.04 2.97 2.90 1fwoA1 PRO 11 HA 0.04 0.17 0.45 -0.51 4.44 4.59 1fwoA1 PRO 11 HB2 0.01 0.08 0.22 -0.04 2.28 2.55 1fwoA1 PRO 11 HB3 0.01 0.10 0.13 -0.04 2.02 2.22 1fwoA1 PRO 11 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 1fwoA1 PRO 11 HG3 0.00 0.10 0.07 -0.04 2.03 2.16 1fwoA1 PRO 11 HD2 0.01 0.10 0.12 -0.04 3.68 3.87 1fwoA1 PRO 11 HD3 0.00 0.19 0.09 -0.04 3.65 3.89 1fwoA1 ALA 12 H 0.07 0.71 0.02 -0.55 8.40 8.65 1fwoA1 ALA 12 HA 0.03 0.04 0.32 -0.75 4.34 3.97 1fwoA1 ALA 12 HB3 -0.02 0.04 -0.09 -0.04 1.41 1.30 1fwoA1 GLY 13 H 0.05 -0.10 -0.98 -0.55 8.43 6.86 1fwoA1 GLY 13 HA2 0.03 0.21 0.81 -0.51 4.01 4.55 1fwoA1 GLY 13 HA3 0.03 0.01 0.25 -0.51 4.01 3.78 1fwoA1 SER 14 H 0.08 0.12 -0.29 -0.55 8.46 7.82 1fwoA1 SER 14 HA 0.07 -0.07 0.63 -0.75 4.49 4.36 1fwoA1 SER 14 HB2 0.09 -0.15 -0.38 -0.04 3.95 3.47 1fwoA1 SER 14 HB3 0.12 -0.16 -0.13 -0.04 3.93 3.73 1fwoA1 THR 15 H 0.13 0.38 0.39 -0.55 8.28 8.63 1fwoA1 THR 15 HA 0.14 0.16 0.83 -0.75 4.39 4.77 1fwoA1 THR 15 HB 0.05 0.06 -0.09 -0.04 4.32 4.30 1fwoA1 THR 15 HG23 0.06 0.02 -0.13 -0.04 1.22 1.13 1fwoA1 CYS 16 H 0.06 0.19 0.08 -0.55 8.50 8.28 1fwoA1 CYS 16 HA 0.15 0.11 0.56 -0.75 4.58 4.65 1fwoA1 CYS 16 HB2 -0.22 0.06 0.17 -0.04 2.97 2.93 1fwoA1 CYS 16 HB3 -0.57 -0.02 0.01 -0.04 2.97 2.35 1fwoA1 SER 17 H 0.22 0.65 0.43 -0.55 8.46 9.23 1fwoA1 SER 17 HA 0.04 0.03 0.30 -0.75 4.49 4.10 1fwoA1 SER 17 HB2 0.29 -0.34 0.19 -0.04 3.95 4.04 1fwoA1 SER 17 HB3 0.13 0.04 -0.02 -0.04 3.93 4.05 1fwoA1 SER 18 H -0.06 -0.05 -0.33 -0.55 8.46 7.48 1fwoA1 SER 18 HA -1.65 -0.10 0.27 -0.75 4.49 2.26 1fwoA1 SER 18 HB2 -0.51 0.12 -0.36 -0.04 3.95 3.17 1fwoA1 SER 18 HB3 -0.30 0.19 0.23 -0.04 3.93 4.01 1fwoA1 ALA 19 H -0.59 0.08 -0.00 -0.55 8.40 7.34 1fwoA1 ALA 19 HA 0.07 0.24 0.76 -0.75 4.34 4.65 1fwoA1 ALA 19 HB3 0.35 0.03 -0.03 -0.04 1.41 1.72 1fwoA1 PHE 20 H 0.29 0.21 0.15 -0.55 8.34 8.43 1fwoA1 PHE 20 HA 0.32 0.03 0.42 -0.75 4.62 4.63 1fwoA1 PHE 20 HB2 0.21 -0.06 -0.53 -0.04 3.15 2.73 1fwoA1 PHE 20 HB3 0.07 -0.09 0.42 -0.04 3.06 3.42 1fwoA1 PHE 20 HD2 0.10 -0.13 0.09 -0.04 7.28 7.29 1fwoA1 PHE 20 HE2 0.15 0.08 -0.04 -0.04 7.38 7.53 1fwoA1 PHE 20 HZ 0.15 0.09 -0.04 -0.04 7.32 7.47 1fwoA1 GLY 21 H 0.13 0.16 -0.03 -0.55 8.43 8.15 1fwoA1 GLY 21 HA2 -0.03 0.25 0.85 -0.51 4.01 4.57 1fwoA1 GLY 21 HA3 -0.00 0.12 0.25 -0.51 4.01 3.86 1fwoA1 PHE 22 H 0.03 -0.02 -0.15 -0.55 8.34 7.65 1fwoA1 PHE 22 HA -0.04 0.26 0.72 -0.75 4.62 4.80 1fwoA1 PHE 22 HB2 -0.07 0.09 0.14 -0.04 3.15 3.27 1fwoA1 PHE 22 HB3 -0.10 -0.05 0.04 -0.04 3.06 2.92 1fwoA1 PHE 22 HD2 -0.18 -0.05 0.00 -0.04 7.28 7.02 1fwoA1 PHE 22 HE2 -0.66 0.02 -0.04 -0.04 7.38 6.66 1fwoA1 PHE 22 HZ -0.18 0.05 -0.06 -0.04 7.32 7.09 1fwoA1 ARG 23 H -0.43 -0.07 -0.33 -0.55 8.46 7.08 1fwoA1 ARG 23 HA -0.19 0.12 0.27 -0.75 4.34 3.78 1fwoA1 ARG 23 HB2 -1.15 -0.07 -0.81 -0.04 1.90 -0.17 1fwoA1 ARG 23 HB3 -0.47 -0.04 -0.24 -0.04 1.80 1.01 1fwoA1 ARG 23 HG2 -0.09 -0.02 0.12 -0.04 1.67 1.63 1fwoA1 ARG 23 HG3 -0.02 0.20 0.23 -0.04 1.67 2.03 1fwoA1 ARG 23 HD2 0.06 0.00 0.01 -0.04 3.22 3.24 1fwoA1 ARG 23 HD3 0.02 -0.07 -0.07 -0.04 3.22 3.06 1fwoA1 ASN 24 H -0.47 -0.14 -0.02 -0.55 8.53 7.36 1fwoA1 ASN 24 HA 0.06 -0.02 0.47 -0.75 4.76 4.52 1fwoA1 ASN 24 HB2 -0.06 0.34 0.07 -0.04 2.88 3.20 1fwoA1 ASN 24 HB3 0.00 -0.01 0.14 -0.04 2.79 2.88 1fwoA1 ASN 24 HD21 -0.00 -0.02 0.03 -0.04 7.03 7.00 1fwoA1 ASN 24 HD22 -0.04 0.00 0.03 -0.04 7.74 7.69 1fwoA1 LEU 25 H 0.22 -0.02 0.09 -0.55 8.37 8.11 1fwoA1 LEU 25 HA 0.02 0.31 0.82 -0.75 4.35 4.75 1fwoA1 LEU 25 HB2 0.10 0.05 0.11 -0.04 1.64 1.86 1fwoA1 LEU 25 HB3 0.03 0.08 -0.13 -0.04 1.64 1.58 1fwoA1 LEU 25 HG 0.50 -0.10 -0.05 -0.04 1.64 1.96 1fwoA1 LEU 25 HD13 0.35 0.02 -0.06 -0.04 0.93 1.20 1fwoA1 LEU 25 HD23 -0.25 -0.00 -0.20 -0.04 0.89 0.40 1fwoA1 SER 26 H 0.05 -0.14 0.00 -0.55 8.46 7.82 1fwoA1 SER 26 HA -0.07 0.13 0.41 -0.75 4.49 4.21 1fwoA1 SER 26 HB2 -0.07 0.01 -0.64 -0.04 3.95 3.21 1fwoA1 SER 26 HB3 -0.54 -0.06 -0.18 -0.04 3.93 3.11 1fwoA1 LEU 27 H -0.16 -0.18 0.13 -0.55 8.37 7.62 1fwoA1 LEU 27 HA 0.23 0.03 0.40 -0.75 4.35 4.26 1fwoA1 LEU 27 HB2 0.07 0.24 -0.40 -0.04 1.64 1.51 1fwoA1 LEU 27 HB3 0.43 -0.02 0.04 -0.04 1.64 2.05 1fwoA1 LEU 27 HG 0.16 0.05 -0.06 -0.04 1.64 1.75 1fwoA1 LEU 27 HD13 0.24 0.04 0.10 -0.04 0.93 1.26 1fwoA1 LEU 27 HD23 0.09 -0.01 -0.03 -0.04 0.89 0.91 1fwoA1 VAL 28 H 0.27 0.09 -0.08 -0.55 8.24 7.97 1fwoA1 VAL 28 HA -0.30 0.22 0.77 -0.75 4.13 4.07 1fwoA1 VAL 28 HB -0.32 0.09 -0.33 -0.04 2.12 1.51 1fwoA1 VAL 28 HG13 -0.07 -0.03 0.04 -0.04 0.97 0.87 1fwoA1 VAL 28 HG23 -0.06 0.01 -0.06 -0.04 0.95 0.80 1fwoA1 TRP 29 H -0.73 0.29 0.08 -0.55 7.97 7.07 1fwoA1 TRP 29 HA 0.06 0.18 0.55 -0.75 4.62 4.66 1fwoA1 TRP 29 HB2 0.02 -0.15 0.11 -0.04 3.23 3.17 1fwoA1 TRP 29 HB3 0.04 0.10 -0.18 -0.04 3.23 3.16 1fwoA1 TRP 29 HD1 0.02 -0.09 -0.52 -0.04 7.22 6.59 1fwoA1 TRP 29 HE1 -0.05 0.05 -0.14 -0.04 10.20 10.02 1fwoA1 TRP 29 HE3 -0.32 0.04 -0.13 -0.04 7.59 7.14 1fwoA1 TRP 29 HZ2 -0.11 0.01 -0.16 -0.04 7.44 7.13 1fwoA1 TRP 29 HZ3 -2.29 -0.05 -0.14 -0.04 7.13 4.60 1fwoA1 TRP 29 HH2 -0.38 0.06 -0.49 -0.04 7.19 6.34 1fwoA1 GLY 30 H 0.48 0.13 0.16 -0.55 8.43 8.66 1fwoA1 GLY 30 HA2 0.37 0.17 0.61 -0.51 4.01 4.65 1fwoA1 GLY 30 HA3 0.20 0.10 0.33 -0.51 4.01 4.14 1fwoA1 CYS 31 H 0.19 0.19 0.18 -0.55 8.50 8.51 1fwoA1 CYS 31 HA 0.49 0.28 0.89 -0.75 4.58 5.49 1fwoA1 CYS 31 HB2 0.00 -0.01 0.07 -0.04 2.97 2.99 1fwoA1 CYS 31 HB3 0.10 0.04 -0.04 -0.04 2.97 3.02 1fwoA1 SER 32 H 0.18 0.71 0.47 -0.55 8.46 9.27 1fwoA1 SER 32 HA 0.09 0.25 0.92 -0.75 4.49 4.99 1fwoA1 SER 32 HB2 0.10 -0.03 -0.00 -0.04 3.95 3.98 1fwoA1 SER 32 HB3 0.07 -0.02 -0.07 -0.04 3.93 3.87 1fwoA1 PRO 33 HA 0.05 0.18 0.63 -0.51 4.44 4.78 1fwoA1 PRO 33 HB2 0.03 0.16 0.05 -0.04 2.28 2.47 1fwoA1 PRO 33 HB3 0.03 0.03 0.13 -0.04 2.02 2.17 1fwoA1 PRO 33 HG2 0.03 0.07 0.13 -0.04 2.03 2.22 1fwoA1 PRO 33 HG3 0.03 0.04 0.11 -0.04 2.03 2.16 1fwoA1 PRO 33 HD2 0.05 0.09 0.22 -0.04 3.68 4.00 1fwoA1 PRO 33 HD3 0.05 0.19 0.23 -0.04 3.65 4.09 1fwoA1 VAL 34 H 0.04 0.23 0.11 -0.55 8.24 8.07 1fwoA1 VAL 34 HA 0.03 0.05 0.29 -0.75 4.13 3.75 1fwoA1 VAL 34 HB 0.04 0.01 -0.03 -0.04 2.12 2.09 1fwoA1 VAL 34 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.81 1fwoA1 VAL 34 HG23 0.02 -0.00 -0.02 -0.04 0.95 0.91 1fwoA1 GLU 35 H 0.02 -0.00 -0.43 -0.55 8.60 7.65 1fwoA1 GLU 35 HA 0.02 0.19 0.38 -0.75 4.29 4.12 1fwoA1 GLU 35 HB2 0.01 -0.04 -0.46 -0.04 2.09 1.57 1fwoA1 GLU 35 HB3 0.01 -0.01 -0.02 -0.04 1.99 1.94 1fwoA1 GLU 35 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.27 1fwoA1 GLU 35 HG3 0.01 -0.00 0.07 -0.04 2.34 2.38