============================================================================= 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 -9.539 4.246 4.977 -99.200 -91.000 PHE 8 1.000 -2.431 1.119 -3.902 -99.200 -91.000 PHE 20 1.000 9.731 -1.354 1.106 -99.200 -91.000 PHE 22 1.000 15.791 -8.783 2.283 -99.200 -91.000 TRP 29 1.040 3.384 0.214 -2.448 -99.200 -91.000 TRP6 29 1.020 1.639 1.040 -1.027 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fwoA10 ASP 1 HA 0.02 -0.09 0.07 -0.75 4.63 3.88 1fwoA10 ASP 1 HB2 0.04 -0.01 0.03 -0.04 2.71 2.73 1fwoA10 ASP 1 HB3 0.01 0.03 -0.06 -0.04 2.70 2.64 1fwoA10 HIS 2 H 0.09 0.54 0.07 -0.55 8.41 8.57 1fwoA10 HIS 2 HA 0.01 0.04 0.63 -0.75 4.63 4.56 1fwoA10 HIS 2 HB2 0.01 -0.24 -0.86 -0.04 3.26 2.14 1fwoA10 HIS 2 HB3 0.04 0.11 -0.18 -0.04 3.20 3.12 1fwoA10 HIS 2 HD2 0.04 0.08 0.00 -0.04 6.97 7.04 1fwoA10 HIS 2 HE1 0.01 -0.06 0.04 -0.04 7.75 7.70 1fwoA10 VAL 3 H -0.15 0.18 0.14 -0.55 8.24 7.86 1fwoA10 VAL 3 HA 0.08 0.13 0.77 -0.75 4.13 4.36 1fwoA10 VAL 3 HB 0.05 -0.05 0.06 -0.04 2.12 2.14 1fwoA10 VAL 3 HG13 -0.02 0.07 -0.33 -0.04 0.97 0.65 1fwoA10 VAL 3 HG23 -0.04 -0.02 -0.03 -0.04 0.95 0.82 1fwoA10 CYS 4 H 0.29 0.04 -0.08 -0.55 8.50 8.21 1fwoA10 CYS 4 HA 0.16 0.24 0.77 -0.75 4.58 5.00 1fwoA10 CYS 4 HB2 0.40 0.15 -0.13 -0.04 2.97 3.35 1fwoA10 CYS 4 HB3 0.79 -0.13 -0.00 -0.04 2.97 3.58 1fwoA10 ASP 5 H 0.51 -0.02 -0.04 -0.55 8.40 8.30 1fwoA10 ASP 5 HA 0.08 0.26 0.68 -0.75 4.63 4.90 1fwoA10 ASP 5 HB2 0.32 -0.04 -0.00 -0.04 2.71 2.94 1fwoA10 ASP 5 HB3 0.02 -0.01 0.19 -0.04 2.70 2.86 1fwoA10 ASP 6 H 0.15 0.19 -0.12 -0.55 8.40 8.07 1fwoA10 ASP 6 HA 0.08 0.08 0.39 -0.75 4.63 4.43 1fwoA10 ASP 6 HB2 0.09 -0.02 -0.72 -0.04 2.71 2.02 1fwoA10 ASP 6 HB3 0.10 0.04 0.19 -0.04 2.70 2.99 1fwoA10 ASN 7 H 0.24 0.93 0.20 -0.55 8.53 9.36 1fwoA10 ASN 7 HA 0.12 0.04 0.38 -0.75 4.76 4.55 1fwoA10 ASN 7 HB2 0.25 0.05 0.19 -0.04 2.88 3.33 1fwoA10 ASN 7 HB3 0.49 -0.03 -0.02 -0.04 2.79 3.19 1fwoA10 ASN 7 HD21 0.29 0.00 0.00 -0.04 7.03 7.28 1fwoA10 ASN 7 HD22 0.12 -0.00 0.07 -0.04 7.74 7.88 1fwoA10 PHE 8 H 0.30 -0.15 -0.94 -0.55 8.34 6.99 1fwoA10 PHE 8 HA -0.21 0.23 0.79 -0.75 4.62 4.68 1fwoA10 PHE 8 HB2 -0.83 0.01 -0.24 -0.04 3.15 2.05 1fwoA10 PHE 8 HB3 -0.08 -0.12 -0.08 -0.04 3.06 2.74 1fwoA10 PHE 8 HD2 -0.35 0.17 -0.08 -0.04 7.28 6.98 1fwoA10 PHE 8 HE2 -0.23 0.05 -0.09 -0.04 7.38 7.07 1fwoA10 PHE 8 HZ -0.20 -0.12 0.04 -0.04 7.32 7.01 1fwoA10 SER 9 H -1.09 0.07 -0.01 -0.55 8.46 6.88 1fwoA10 SER 9 HA -0.04 0.13 0.93 -0.75 4.49 4.76 1fwoA10 SER 9 HB2 -0.13 0.06 0.16 -0.04 3.95 4.01 1fwoA10 SER 9 HB3 -0.13 0.12 -0.08 -0.04 3.93 3.80 1fwoA10 CYS 10 H -0.30 0.01 0.14 -0.55 8.50 7.80 1fwoA10 CYS 10 HA -0.13 -0.05 0.41 -0.75 4.58 4.06 1fwoA10 CYS 10 HB2 -0.04 -0.07 -0.76 -0.04 2.97 2.05 1fwoA10 CYS 10 HB3 0.06 0.23 -0.00 -0.04 2.97 3.22 1fwoA10 PRO 11 HA 0.02 0.16 0.41 -0.51 4.44 4.51 1fwoA10 PRO 11 HB2 -0.03 -0.15 0.13 -0.04 2.28 2.18 1fwoA10 PRO 11 HB3 -0.02 0.11 0.14 -0.04 2.02 2.21 1fwoA10 PRO 11 HG2 -0.01 -0.12 0.02 -0.04 2.03 1.87 1fwoA10 PRO 11 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 1fwoA10 PRO 11 HD2 -0.01 0.07 0.18 -0.04 3.68 3.88 1fwoA10 PRO 11 HD3 -0.04 0.10 0.19 -0.04 3.65 3.86 1fwoA10 ALA 12 H -0.11 0.18 0.07 -0.55 8.40 8.00 1fwoA10 ALA 12 HA -0.42 0.19 0.44 -0.75 4.34 3.79 1fwoA10 ALA 12 HB3 -0.55 0.01 0.05 -0.04 1.41 0.88 1fwoA10 GLY 13 H -0.07 -0.04 -0.10 -0.55 8.43 7.68 1fwoA10 GLY 13 HA2 -0.04 0.03 0.36 -0.51 4.01 3.85 1fwoA10 GLY 13 HA3 -0.03 -0.07 0.29 -0.51 4.01 3.70 1fwoA10 SER 14 H 0.00 -0.03 -0.28 -0.55 8.46 7.61 1fwoA10 SER 14 HA 0.03 -0.17 0.65 -0.75 4.49 4.24 1fwoA10 SER 14 HB2 0.03 0.00 -0.01 -0.04 3.95 3.94 1fwoA10 SER 14 HB3 0.07 -0.09 -0.03 -0.04 3.93 3.83 1fwoA10 THR 15 H 0.07 1.01 0.26 -0.55 8.28 9.07 1fwoA10 THR 15 HA 0.13 0.28 0.81 -0.75 4.39 4.86 1fwoA10 THR 15 HB 0.07 -0.07 0.04 -0.04 4.32 4.33 1fwoA10 THR 15 HG23 0.09 0.02 0.02 -0.04 1.22 1.30 1fwoA10 CYS 16 H 0.11 0.25 -0.01 -0.55 8.50 8.29 1fwoA10 CYS 16 HA 0.12 -0.07 0.67 -0.75 4.58 4.55 1fwoA10 CYS 16 HB2 0.59 -0.00 -0.08 -0.04 2.97 3.43 1fwoA10 CYS 16 HB3 0.41 0.05 -0.03 -0.04 2.97 3.36 1fwoA10 SER 17 H 0.02 0.32 -0.41 -0.55 8.46 7.84 1fwoA10 SER 17 HA 0.04 0.02 0.27 -0.75 4.49 4.06 1fwoA10 SER 17 HB2 -0.01 -0.00 -0.02 -0.04 3.95 3.87 1fwoA10 SER 17 HB3 0.07 -0.12 0.06 -0.04 3.93 3.91 1fwoA10 SER 18 H 0.27 -0.09 -0.14 -0.55 8.46 7.95 1fwoA10 SER 18 HA -0.19 0.13 0.28 -0.75 4.49 3.96 1fwoA10 SER 18 HB2 -0.07 0.32 0.26 -0.04 3.95 4.42 1fwoA10 SER 18 HB3 -0.05 -0.07 -0.24 -0.04 3.93 3.53 1fwoA10 ALA 19 H -0.35 0.22 0.06 -0.55 8.40 7.78 1fwoA10 ALA 19 HA -0.94 0.01 0.25 -0.75 4.34 2.90 1fwoA10 ALA 19 HB3 -1.80 0.01 -0.20 -0.04 1.41 -0.62 1fwoA10 PHE 20 H -0.84 0.17 0.13 -0.55 8.34 7.25 1fwoA10 PHE 20 HA 0.02 0.24 0.77 -0.75 4.62 4.89 1fwoA10 PHE 20 HB2 -0.05 -0.32 0.03 -0.04 3.15 2.77 1fwoA10 PHE 20 HB3 -0.03 0.18 0.07 -0.04 3.06 3.24 1fwoA10 PHE 20 HD2 -0.07 0.14 -0.42 -0.04 7.28 6.89 1fwoA10 PHE 20 HE2 -0.12 0.03 -0.14 -0.04 7.38 7.10 1fwoA10 PHE 20 HZ -0.15 0.03 -0.08 -0.04 7.32 7.07 1fwoA10 GLY 21 H 0.22 -0.00 0.10 -0.55 8.43 8.20 1fwoA10 GLY 21 HA2 0.18 0.21 0.60 -0.51 4.01 4.48 1fwoA10 GLY 21 HA3 0.24 -0.06 0.43 -0.51 4.01 4.12 1fwoA10 PHE 22 H 0.26 0.01 0.15 -0.55 8.34 8.21 1fwoA10 PHE 22 HA 0.05 0.29 0.81 -0.75 4.62 5.01 1fwoA10 PHE 22 HB2 0.00 0.05 0.15 -0.04 3.15 3.31 1fwoA10 PHE 22 HB3 0.02 0.01 -0.14 -0.04 3.06 2.92 1fwoA10 PHE 22 HD2 -0.00 -0.04 0.04 -0.04 7.28 7.24 1fwoA10 PHE 22 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 1fwoA10 PHE 22 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26 1fwoA10 ARG 23 H -0.36 -0.15 -0.03 -0.55 8.46 7.37 1fwoA10 ARG 23 HA -0.51 0.32 0.86 -0.75 4.34 4.25 1fwoA10 ARG 23 HB2 -0.44 0.04 0.18 -0.04 1.90 1.64 1fwoA10 ARG 23 HB3 -1.08 0.10 -0.03 -0.04 1.80 0.76 1fwoA10 ARG 23 HG2 -0.34 -0.07 0.12 -0.04 1.67 1.33 1fwoA10 ARG 23 HG3 -0.27 0.02 0.15 -0.04 1.67 1.53 1fwoA10 ARG 23 HD2 -1.13 0.03 0.01 -0.04 3.22 2.08 1fwoA10 ARG 23 HD3 -0.08 -0.03 0.11 -0.04 3.22 3.18 1fwoA10 ASN 24 H -0.36 0.12 0.10 -0.55 8.53 7.85 1fwoA10 ASN 24 HA -0.90 0.20 0.62 -0.75 4.76 3.92 1fwoA10 ASN 24 HB2 -0.25 -0.02 -0.05 -0.04 2.88 2.51 1fwoA10 ASN 24 HB3 -0.23 0.04 0.11 -0.04 2.79 2.66 1fwoA10 ASN 24 HD21 -0.26 -0.09 -0.27 -0.04 7.03 6.36 1fwoA10 ASN 24 HD22 -0.25 0.05 -0.15 -0.04 7.74 7.35 1fwoA10 LEU 25 H -0.20 -0.04 0.07 -0.55 8.37 7.66 1fwoA10 LEU 25 HA -0.05 0.05 0.39 -0.75 4.35 3.99 1fwoA10 LEU 25 HB2 -0.01 -0.17 0.21 -0.04 1.64 1.63 1fwoA10 LEU 25 HB3 0.06 0.12 0.04 -0.04 1.64 1.82 1fwoA10 LEU 25 HG 0.03 0.02 0.06 -0.04 1.64 1.70 1fwoA10 LEU 25 HD13 0.01 0.03 0.04 -0.04 0.93 0.97 1fwoA10 LEU 25 HD23 -0.04 -0.01 0.08 -0.04 0.89 0.87 1fwoA10 SER 26 H 0.15 0.05 -0.24 -0.55 8.46 7.88 1fwoA10 SER 26 HA 0.10 0.10 0.28 -0.75 4.49 4.22 1fwoA10 SER 26 HB2 0.07 -0.08 -0.74 -0.04 3.95 3.16 1fwoA10 SER 26 HB3 0.11 -0.00 -0.17 -0.04 3.93 3.82 1fwoA10 LEU 27 H 0.16 0.16 0.05 -0.55 8.37 8.20 1fwoA10 LEU 27 HA 0.03 0.06 0.44 -0.75 4.35 4.12 1fwoA10 LEU 27 HB2 0.22 -0.00 0.23 -0.04 1.64 2.04 1fwoA10 LEU 27 HB3 0.42 0.02 0.14 -0.04 1.64 2.18 1fwoA10 LEU 27 HG 0.15 -0.04 0.03 -0.04 1.64 1.74 1fwoA10 LEU 27 HD13 0.14 0.01 0.04 -0.04 0.93 1.08 1fwoA10 LEU 27 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 1fwoA10 VAL 28 H 0.16 0.78 0.25 -0.55 8.24 8.88 1fwoA10 VAL 28 HA 0.17 0.10 0.87 -0.75 4.13 4.52 1fwoA10 VAL 28 HB 0.13 0.03 0.18 -0.04 2.12 2.43 1fwoA10 VAL 28 HG13 0.07 -0.02 -0.06 -0.04 0.97 0.92 1fwoA10 VAL 28 HG23 0.09 -0.00 -0.16 -0.04 0.95 0.84 1fwoA10 TRP 29 H 0.02 0.25 0.01 -0.55 7.97 7.71 1fwoA10 TRP 29 HA -0.15 0.11 0.45 -0.75 4.62 4.28 1fwoA10 TRP 29 HB2 -0.27 -0.46 -0.16 -0.04 3.23 2.29 1fwoA10 TRP 29 HB3 -0.25 0.02 -0.85 -0.04 3.23 2.11 1fwoA10 TRP 29 HD1 -0.16 -0.12 -0.84 -0.04 7.22 6.07 1fwoA10 TRP 29 HE1 -0.09 0.01 -0.08 -0.04 10.20 9.99 1fwoA10 TRP 29 HE3 -0.35 -0.18 -0.04 -0.04 7.59 6.97 1fwoA10 TRP 29 HZ2 -0.00 -0.05 -0.12 -0.04 7.44 7.23 1fwoA10 TRP 29 HZ3 -0.12 0.01 -0.10 -0.04 7.13 6.87 1fwoA10 TRP 29 HH2 0.06 -0.36 -0.10 -0.04 7.19 6.76 1fwoA10 GLY 30 H -0.09 0.05 0.10 -0.55 8.43 7.95 1fwoA10 GLY 30 HA2 -1.70 0.10 0.37 -0.51 4.01 2.27 1fwoA10 GLY 30 HA3 -0.38 0.07 0.42 -0.51 4.01 3.61 1fwoA10 CYS 31 H 0.08 0.13 0.13 -0.55 8.50 8.30 1fwoA10 CYS 31 HA 0.24 0.33 0.53 -0.75 4.58 4.93 1fwoA10 CYS 31 HB2 0.37 -0.03 0.10 -0.04 2.97 3.37 1fwoA10 CYS 31 HB3 0.13 0.01 -0.06 -0.04 2.97 3.01 1fwoA10 SER 32 H 0.11 0.24 -0.15 -0.55 8.46 8.11 1fwoA10 SER 32 HA 0.04 0.14 0.42 -0.75 4.49 4.34 1fwoA10 SER 32 HB2 0.04 0.14 -0.11 -0.04 3.95 3.97 1fwoA10 SER 32 HB3 0.05 0.10 -0.54 -0.04 3.93 3.49 1fwoA10 PRO 33 HA 0.03 0.04 0.49 -0.51 4.44 4.49 1fwoA10 PRO 33 HB2 0.01 -0.01 0.01 -0.04 2.28 2.25 1fwoA10 PRO 33 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 1fwoA10 PRO 33 HG2 0.02 0.09 0.10 -0.04 2.03 2.19 1fwoA10 PRO 33 HG3 0.02 0.06 0.07 -0.04 2.03 2.13 1fwoA10 PRO 33 HD2 0.03 0.16 0.17 -0.04 3.68 4.00 1fwoA10 PRO 33 HD3 0.03 0.12 0.11 -0.04 3.65 3.87 1fwoA10 VAL 34 H 0.02 0.28 0.25 -0.55 8.24 8.23 1fwoA10 VAL 34 HA 0.03 0.09 0.37 -0.75 4.13 3.86 1fwoA10 VAL 34 HB 0.02 0.15 0.09 -0.04 2.12 2.34 1fwoA10 VAL 34 HG13 0.01 -0.03 -0.02 -0.04 0.97 0.89 1fwoA10 VAL 34 HG23 0.02 -0.01 0.05 -0.04 0.95 0.97 1fwoA10 GLU 35 H 0.01 -0.08 -0.61 -0.55 8.60 7.38 1fwoA10 GLU 35 HA 0.01 -0.01 0.10 -0.75 4.29 3.63 1fwoA10 GLU 35 HB2 0.01 -0.04 -0.00 -0.04 2.09 2.02 1fwoA10 GLU 35 HB3 0.01 0.03 -0.21 -0.04 1.99 1.78 1fwoA10 GLU 35 HG2 0.01 0.13 -0.55 -0.04 2.34 1.89 1fwoA10 GLU 35 HG3 0.01 0.00 0.09 -0.04 2.34 2.41