============================================================================= 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 -7.654 4.418 5.865 -99.200 -91.000 PHE 8 1.000 -3.352 1.366 -5.195 -99.200 -91.000 PHE 20 1.000 9.712 -0.348 0.760 -99.200 -91.000 PHE 22 1.000 18.162 -6.713 -3.368 -99.200 -91.000 TRP 29 1.040 3.717 -0.625 -1.756 -99.200 -91.000 TRP6 29 1.020 1.775 0.550 -0.990 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fwoA3 ASP 1 HA 0.03 -0.12 0.24 -0.75 4.63 4.03 1fwoA3 ASP 1 HB2 0.01 -0.05 0.01 -0.04 2.71 2.63 1fwoA3 ASP 1 HB3 0.02 -0.01 -0.09 -0.04 2.70 2.58 1fwoA3 HIS 2 H 0.15 0.41 0.45 -0.55 8.41 8.87 1fwoA3 HIS 2 HA 0.04 0.04 0.64 -0.75 4.63 4.59 1fwoA3 HIS 2 HB2 0.04 0.37 0.26 -0.04 3.26 3.90 1fwoA3 HIS 2 HB3 0.07 -0.21 -0.05 -0.04 3.20 2.96 1fwoA3 HIS 2 HD2 0.02 0.05 0.09 -0.04 6.97 7.08 1fwoA3 HIS 2 HE1 0.02 -0.02 0.04 -0.04 7.75 7.75 1fwoA3 VAL 3 H 0.36 0.17 0.15 -0.55 8.24 8.37 1fwoA3 VAL 3 HA 0.15 0.16 0.98 -0.75 4.13 4.67 1fwoA3 VAL 3 HB 0.13 -0.07 0.19 -0.04 2.12 2.34 1fwoA3 VAL 3 HG13 0.09 0.02 -0.09 -0.04 0.97 0.95 1fwoA3 VAL 3 HG23 0.07 0.04 -0.16 -0.04 0.95 0.86 1fwoA3 CYS 4 H 0.24 0.17 -0.02 -0.55 8.50 8.35 1fwoA3 CYS 4 HA 0.14 0.00 0.45 -0.75 4.58 4.42 1fwoA3 CYS 4 HB2 0.39 -0.04 -0.21 -0.04 2.97 3.07 1fwoA3 CYS 4 HB3 0.66 0.06 -0.05 -0.04 2.97 3.60 1fwoA3 ASP 5 H 0.13 0.16 0.22 -0.55 8.40 8.36 1fwoA3 ASP 5 HA 0.15 -0.02 0.32 -0.75 4.63 4.32 1fwoA3 ASP 5 HB2 0.44 -0.02 -0.41 -0.04 2.71 2.68 1fwoA3 ASP 5 HB3 0.41 -0.01 0.18 -0.04 2.70 3.24 1fwoA3 ASP 6 H 0.17 0.02 -0.56 -0.55 8.40 7.48 1fwoA3 ASP 6 HA 0.10 -0.02 0.20 -0.75 4.63 4.16 1fwoA3 ASP 6 HB2 0.11 -0.08 -0.33 -0.04 2.71 2.37 1fwoA3 ASP 6 HB3 0.12 0.17 -0.02 -0.04 2.70 2.93 1fwoA3 ASN 7 H 0.04 0.05 0.06 -0.55 8.53 8.14 1fwoA3 ASN 7 HA -0.02 -0.05 0.40 -0.75 4.76 4.34 1fwoA3 ASN 7 HB2 0.04 -0.02 -0.37 -0.04 2.88 2.49 1fwoA3 ASN 7 HB3 -0.08 0.14 0.30 -0.04 2.79 3.10 1fwoA3 ASN 7 HD21 -0.29 0.01 -0.02 -0.04 7.03 6.69 1fwoA3 ASN 7 HD22 -0.13 -0.03 -0.00 -0.04 7.74 7.54 1fwoA3 PHE 8 H 0.11 1.13 0.12 -0.55 8.34 9.15 1fwoA3 PHE 8 HA -0.08 0.13 0.82 -0.75 4.62 4.73 1fwoA3 PHE 8 HB2 -0.45 -0.01 0.00 -0.04 3.15 2.65 1fwoA3 PHE 8 HB3 -0.05 0.03 -0.05 -0.04 3.06 2.95 1fwoA3 PHE 8 HD2 -0.11 0.03 -0.13 -0.04 7.28 7.03 1fwoA3 PHE 8 HE2 -0.04 0.03 -0.02 -0.04 7.38 7.32 1fwoA3 PHE 8 HZ -0.02 -0.01 -0.01 -0.04 7.32 7.24 1fwoA3 SER 9 H -0.34 0.21 0.13 -0.55 8.46 7.91 1fwoA3 SER 9 HA 0.19 -0.13 0.94 -0.75 4.49 4.73 1fwoA3 SER 9 HB2 0.03 0.09 -0.09 -0.04 3.95 3.94 1fwoA3 SER 9 HB3 0.03 0.02 -0.11 -0.04 3.93 3.83 1fwoA3 CYS 10 H 0.19 0.56 0.10 -0.55 8.50 8.81 1fwoA3 CYS 10 HA 0.17 0.16 0.79 -0.75 4.58 4.95 1fwoA3 CYS 10 HB2 0.13 0.03 -0.21 -0.04 2.97 2.88 1fwoA3 CYS 10 HB3 0.12 -0.06 -0.17 -0.04 2.97 2.82 1fwoA3 PRO 11 HA 0.08 0.13 0.52 -0.51 4.44 4.65 1fwoA3 PRO 11 HB2 0.05 -0.04 0.20 -0.04 2.28 2.46 1fwoA3 PRO 11 HB3 0.05 0.12 0.13 -0.04 2.02 2.28 1fwoA3 PRO 11 HG2 0.06 -0.24 0.17 -0.04 2.03 1.98 1fwoA3 PRO 11 HG3 0.06 0.13 0.10 -0.04 2.03 2.27 1fwoA3 PRO 11 HD2 0.10 0.08 0.12 -0.04 3.68 3.93 1fwoA3 PRO 11 HD3 0.09 0.22 0.15 -0.04 3.65 4.07 1fwoA3 ALA 12 H 0.06 -0.09 0.18 -0.55 8.40 8.01 1fwoA3 ALA 12 HA 0.11 0.23 0.62 -0.75 4.34 4.54 1fwoA3 ALA 12 HB3 0.07 0.03 -0.04 -0.04 1.41 1.43 1fwoA3 GLY 13 H 0.04 0.01 0.21 -0.55 8.43 8.14 1fwoA3 GLY 13 HA2 0.02 0.16 0.47 -0.51 4.01 4.16 1fwoA3 GLY 13 HA3 0.02 -0.01 0.37 -0.51 4.01 3.89 1fwoA3 SER 14 H 0.04 -0.13 -0.60 -0.55 8.46 7.23 1fwoA3 SER 14 HA 0.02 0.13 0.99 -0.75 4.49 4.87 1fwoA3 SER 14 HB2 0.06 -0.09 -0.09 -0.04 3.95 3.79 1fwoA3 SER 14 HB3 0.04 -0.00 -0.17 -0.04 3.93 3.76 1fwoA3 THR 15 H -0.00 1.05 0.39 -0.55 8.28 9.16 1fwoA3 THR 15 HA -0.03 0.07 0.62 -0.75 4.39 4.29 1fwoA3 THR 15 HB -0.03 -0.01 -0.13 -0.04 4.32 4.11 1fwoA3 THR 15 HG23 -0.07 -0.03 -0.10 -0.04 1.22 0.98 1fwoA3 CYS 16 H -0.06 0.16 0.13 -0.55 8.50 8.18 1fwoA3 CYS 16 HA -0.04 0.12 0.82 -0.75 4.58 4.73 1fwoA3 CYS 16 HB2 0.05 -0.11 0.10 -0.04 2.97 2.97 1fwoA3 CYS 16 HB3 0.16 0.11 0.15 -0.04 2.97 3.35 1fwoA3 SER 17 H -0.25 -0.03 0.10 -0.55 8.46 7.74 1fwoA3 SER 17 HA -0.28 0.24 0.87 -0.75 4.49 4.57 1fwoA3 SER 17 HB2 -0.15 -0.01 -0.11 -0.04 3.95 3.63 1fwoA3 SER 17 HB3 -0.24 -0.04 -0.10 -0.04 3.93 3.50 1fwoA3 SER 18 H -1.06 -0.15 0.04 -0.55 8.46 6.74 1fwoA3 SER 18 HA -3.82 -0.06 0.34 -0.75 4.49 0.20 1fwoA3 SER 18 HB2 -0.83 0.15 -0.67 -0.04 3.95 2.56 1fwoA3 SER 18 HB3 -0.69 0.01 0.03 -0.04 3.93 3.23 1fwoA3 ALA 19 H -0.80 0.10 0.07 -0.55 8.40 7.22 1fwoA3 ALA 19 HA -0.82 0.20 0.57 -0.75 4.34 3.54 1fwoA3 ALA 19 HB3 -0.24 0.02 -0.13 -0.04 1.41 1.01 1fwoA3 PHE 20 H -0.10 0.11 0.09 -0.55 8.34 7.88 1fwoA3 PHE 20 HA 0.06 0.40 0.77 -0.75 4.62 5.10 1fwoA3 PHE 20 HB2 -0.04 -0.06 0.16 -0.04 3.15 3.18 1fwoA3 PHE 20 HB3 -0.02 -0.32 0.04 -0.04 3.06 2.72 1fwoA3 PHE 20 HD2 0.03 -0.03 -0.46 -0.04 7.28 6.78 1fwoA3 PHE 20 HE2 0.06 0.05 -0.14 -0.04 7.38 7.30 1fwoA3 PHE 20 HZ 0.01 0.06 -0.16 -0.04 7.32 7.18 1fwoA3 GLY 21 H 0.22 0.22 0.25 -0.55 8.43 8.57 1fwoA3 GLY 21 HA2 0.11 0.11 0.32 -0.51 4.01 4.05 1fwoA3 GLY 21 HA3 0.11 0.22 0.87 -0.51 4.01 4.70 1fwoA3 PHE 22 H 0.45 0.21 0.16 -0.55 8.34 8.61 1fwoA3 PHE 22 HA 0.03 0.11 0.37 -0.75 4.62 4.38 1fwoA3 PHE 22 HB2 0.02 0.06 0.10 -0.04 3.15 3.29 1fwoA3 PHE 22 HB3 0.02 -0.00 0.15 -0.04 3.06 3.19 1fwoA3 PHE 22 HD2 0.02 -0.00 -0.02 -0.04 7.28 7.24 1fwoA3 PHE 22 HE2 0.02 0.03 -0.04 -0.04 7.38 7.36 1fwoA3 PHE 22 HZ 0.02 0.03 -0.04 -0.04 7.32 7.29 1fwoA3 ARG 23 H -0.78 -0.08 -0.60 -0.55 8.46 6.45 1fwoA3 ARG 23 HA -0.46 0.17 0.49 -0.75 4.34 3.79 1fwoA3 ARG 23 HB2 -0.76 -0.05 -0.01 -0.04 1.90 1.04 1fwoA3 ARG 23 HB3 -0.29 -0.08 -0.15 -0.04 1.80 1.23 1fwoA3 ARG 23 HG2 -0.25 0.05 -0.04 -0.04 1.67 1.39 1fwoA3 ARG 23 HG3 -0.80 0.01 -0.08 -0.04 1.67 0.76 1fwoA3 ARG 23 HD2 -0.27 -0.02 -0.05 -0.04 3.22 2.83 1fwoA3 ARG 23 HD3 -0.12 0.03 -0.08 -0.04 3.22 3.01 1fwoA3 ASN 24 H -0.11 -0.05 -0.18 -0.55 8.53 7.64 1fwoA3 ASN 24 HA -0.10 -0.10 0.27 -0.75 4.76 4.08 1fwoA3 ASN 24 HB2 -0.09 0.07 -0.82 -0.04 2.88 2.01 1fwoA3 ASN 24 HB3 -0.16 0.06 0.28 -0.04 2.79 2.93 1fwoA3 ASN 24 HD21 -0.13 0.03 0.06 -0.04 7.03 6.94 1fwoA3 ASN 24 HD22 -0.03 -0.02 0.01 -0.04 7.74 7.66 1fwoA3 LEU 25 H -0.12 -0.10 -0.15 -0.55 8.37 7.45 1fwoA3 LEU 25 HA -0.28 0.17 0.52 -0.75 4.35 3.99 1fwoA3 LEU 25 HB2 -0.09 -0.01 0.09 -0.04 1.64 1.59 1fwoA3 LEU 25 HB3 -0.14 0.18 -0.18 -0.04 1.64 1.45 1fwoA3 LEU 25 HG -0.17 -0.11 -0.73 -0.04 1.64 0.59 1fwoA3 LEU 25 HD13 -0.08 -0.02 -0.32 -0.04 0.93 0.47 1fwoA3 LEU 25 HD23 -0.09 0.02 -0.10 -0.04 0.89 0.68 1fwoA3 SER 26 H 0.12 -0.06 -0.04 -0.55 8.46 7.94 1fwoA3 SER 26 HA 0.10 0.21 0.82 -0.75 4.49 4.87 1fwoA3 SER 26 HB2 0.09 0.10 0.04 -0.04 3.95 4.14 1fwoA3 SER 26 HB3 0.03 0.09 -0.09 -0.04 3.93 3.92 1fwoA3 LEU 27 H 0.28 0.15 0.00 -0.55 8.37 8.25 1fwoA3 LEU 27 HA 0.42 0.12 0.44 -0.75 4.35 4.58 1fwoA3 LEU 27 HB2 0.21 -0.01 0.17 -0.04 1.64 1.96 1fwoA3 LEU 27 HB3 0.05 0.02 0.04 -0.04 1.64 1.71 1fwoA3 LEU 27 HG 0.78 -0.01 0.04 -0.04 1.64 2.42 1fwoA3 LEU 27 HD13 0.42 -0.01 -0.03 -0.04 0.93 1.27 1fwoA3 LEU 27 HD23 0.38 0.01 -0.00 -0.04 0.89 1.23 1fwoA3 VAL 28 H 0.26 0.35 0.24 -0.55 8.24 8.53 1fwoA3 VAL 28 HA -0.00 0.18 0.86 -0.75 4.13 4.41 1fwoA3 VAL 28 HB 0.09 0.13 -0.08 -0.04 2.12 2.22 1fwoA3 VAL 28 HG13 0.06 -0.02 0.04 -0.04 0.97 1.01 1fwoA3 VAL 28 HG23 0.04 -0.02 0.04 -0.04 0.95 0.97 1fwoA3 TRP 29 H -0.44 0.29 0.02 -0.55 7.97 7.29 1fwoA3 TRP 29 HA -0.11 0.15 0.50 -0.75 4.62 4.40 1fwoA3 TRP 29 HB2 -0.17 -0.19 0.17 -0.04 3.23 2.99 1fwoA3 TRP 29 HB3 -0.17 0.16 -0.19 -0.04 3.23 2.98 1fwoA3 TRP 29 HD1 -0.26 -0.09 -0.06 -0.04 7.22 6.77 1fwoA3 TRP 29 HE1 -0.09 0.08 0.01 -0.04 10.20 10.16 1fwoA3 TRP 29 HE3 -0.23 -0.12 0.07 -0.04 7.59 7.27 1fwoA3 TRP 29 HZ2 0.02 0.13 -0.02 -0.04 7.44 7.52 1fwoA3 TRP 29 HZ3 -0.13 0.10 0.02 -0.04 7.13 7.08 1fwoA3 TRP 29 HH2 0.03 0.35 -0.39 -0.04 7.19 7.14 1fwoA3 GLY 30 H 0.35 0.05 0.01 -0.55 8.43 8.29 1fwoA3 GLY 30 HA2 -1.02 0.13 0.46 -0.51 4.01 3.07 1fwoA3 GLY 30 HA3 -0.66 0.04 0.40 -0.51 4.01 3.28 1fwoA3 CYS 31 H -0.46 0.27 0.17 -0.55 8.50 7.93 1fwoA3 CYS 31 HA -0.07 0.10 0.53 -0.75 4.58 4.39 1fwoA3 CYS 31 HB2 -0.64 0.02 -0.44 -0.04 2.97 1.86 1fwoA3 CYS 31 HB3 -0.05 0.02 -0.13 -0.04 2.97 2.76 1fwoA3 SER 32 H -0.01 0.22 0.10 -0.55 8.46 8.22 1fwoA3 SER 32 HA -0.01 0.11 0.65 -0.75 4.49 4.49 1fwoA3 SER 32 HB2 -0.03 -0.11 -0.36 -0.04 3.95 3.41 1fwoA3 SER 32 HB3 -0.02 0.08 -0.03 -0.04 3.93 3.93 1fwoA3 PRO 33 HA 0.01 0.09 0.54 -0.51 4.44 4.58 1fwoA3 PRO 33 HB2 0.01 -0.01 0.02 -0.04 2.28 2.25 1fwoA3 PRO 33 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1fwoA3 PRO 33 HG2 0.01 0.04 0.11 -0.04 2.03 2.14 1fwoA3 PRO 33 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 1fwoA3 PRO 33 HD2 0.00 0.14 0.27 -0.04 3.68 4.05 1fwoA3 PRO 33 HD3 0.01 0.13 0.19 -0.04 3.65 3.94 1fwoA3 VAL 34 H 0.01 0.60 0.30 -0.55 8.24 8.59 1fwoA3 VAL 34 HA -0.01 0.18 0.73 -0.75 4.13 4.28 1fwoA3 VAL 34 HB -0.01 0.02 -0.02 -0.04 2.12 2.07 1fwoA3 VAL 34 HG13 0.00 -0.02 0.10 -0.04 0.97 1.01 1fwoA3 VAL 34 HG23 -0.01 -0.01 0.07 -0.04 0.95 0.96 1fwoA3 GLU 35 H 0.00 0.19 -0.50 -0.55 8.60 7.75 1fwoA3 GLU 35 HA 0.00 0.06 0.17 -0.75 4.29 3.77 1fwoA3 GLU 35 HB2 0.00 -0.02 0.03 -0.04 2.09 2.06 1fwoA3 GLU 35 HB3 0.00 0.04 0.02 -0.04 1.99 2.01 1fwoA3 GLU 35 HG2 0.00 0.02 0.02 -0.04 2.34 2.34 1fwoA3 GLU 35 HG3 0.00 0.01 0.04 -0.04 2.34 2.35