============================================================================= 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 -9.605 4.229 5.815 -99.200 -91.000 PHE 8 1.000 -0.813 1.692 -4.201 -99.200 -91.000 PHE 20 1.000 10.669 -2.873 0.587 -99.200 -91.000 PHE 22 1.000 14.575 -7.303 -8.670 -99.200 -91.000 TRP 29 1.040 3.646 -0.149 -1.281 -99.200 -91.000 TRP6 29 1.020 1.652 0.920 -0.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fwoA2 ASP 1 HA 0.09 -0.15 -0.06 -0.75 4.63 3.76 1fwoA2 ASP 1 HB2 0.04 -0.07 -0.10 -0.04 2.71 2.54 1fwoA2 ASP 1 HB3 0.03 -0.01 -0.01 -0.04 2.70 2.67 1fwoA2 HIS 2 H 0.17 0.19 -0.23 -0.55 8.41 8.00 1fwoA2 HIS 2 HA 0.02 0.15 0.86 -0.75 4.63 4.91 1fwoA2 HIS 2 HB2 0.02 0.37 0.05 -0.04 3.26 3.67 1fwoA2 HIS 2 HB3 0.03 0.02 -0.02 -0.04 3.20 3.18 1fwoA2 HIS 2 HD2 0.01 -0.19 -0.30 -0.04 6.97 6.44 1fwoA2 HIS 2 HE1 0.00 -0.03 -0.00 -0.04 7.75 7.68 1fwoA2 VAL 3 H 0.11 -0.19 -0.02 -0.55 8.24 7.60 1fwoA2 VAL 3 HA 0.11 0.08 0.53 -0.75 4.13 4.10 1fwoA2 VAL 3 HB 0.05 0.26 -0.39 -0.04 2.12 2.00 1fwoA2 VAL 3 HG13 0.07 -0.03 -0.08 -0.04 0.97 0.89 1fwoA2 VAL 3 HG23 0.04 -0.01 -0.08 -0.04 0.95 0.85 1fwoA2 CYS 4 H 0.20 0.23 -0.39 -0.55 8.50 7.99 1fwoA2 CYS 4 HA 0.19 0.20 0.83 -0.75 4.58 5.04 1fwoA2 CYS 4 HB2 0.24 -0.13 -0.14 -0.04 2.97 2.90 1fwoA2 CYS 4 HB3 0.61 -0.00 -0.05 -0.04 2.97 3.49 1fwoA2 ASP 5 H 0.18 0.23 0.03 -0.55 8.40 8.29 1fwoA2 ASP 5 HA 0.16 -0.03 0.30 -0.75 4.63 4.31 1fwoA2 ASP 5 HB2 0.35 -0.05 -0.17 -0.04 2.71 2.80 1fwoA2 ASP 5 HB3 0.67 0.18 0.03 -0.04 2.70 3.54 1fwoA2 ASP 6 H 0.12 -0.00 -0.34 -0.55 8.40 7.63 1fwoA2 ASP 6 HA 0.05 -0.03 0.29 -0.75 4.63 4.19 1fwoA2 ASP 6 HB2 0.06 -0.06 -0.57 -0.04 2.71 2.11 1fwoA2 ASP 6 HB3 0.01 0.07 0.04 -0.04 2.70 2.79 1fwoA2 ASN 7 H -0.05 0.07 0.14 -0.55 8.53 8.14 1fwoA2 ASN 7 HA -0.21 -0.05 0.34 -0.75 4.76 4.09 1fwoA2 ASN 7 HB2 -0.17 -0.07 0.01 -0.04 2.88 2.61 1fwoA2 ASN 7 HB3 -0.28 0.28 -0.13 -0.04 2.79 2.62 1fwoA2 ASN 7 HD21 -0.84 0.07 0.13 -0.04 7.03 6.35 1fwoA2 ASN 7 HD22 -0.62 -0.04 0.12 -0.04 7.74 7.15 1fwoA2 PHE 8 H 0.02 -0.03 -0.77 -0.55 8.34 7.00 1fwoA2 PHE 8 HA -0.09 -0.01 0.41 -0.75 4.62 4.18 1fwoA2 PHE 8 HB2 -0.16 0.62 -0.31 -0.04 3.15 3.25 1fwoA2 PHE 8 HB3 0.01 -0.15 -0.07 -0.04 3.06 2.81 1fwoA2 PHE 8 HD2 -0.82 -0.10 0.02 -0.04 7.28 6.34 1fwoA2 PHE 8 HE2 -0.83 -0.16 -0.01 -0.04 7.38 6.34 1fwoA2 PHE 8 HZ -0.29 0.16 0.12 -0.04 7.32 7.27 1fwoA2 SER 9 H 0.29 0.15 -0.00 -0.55 8.46 8.35 1fwoA2 SER 9 HA 0.12 0.08 0.94 -0.75 4.49 4.88 1fwoA2 SER 9 HB2 0.08 0.03 0.04 -0.04 3.95 4.05 1fwoA2 SER 9 HB3 0.08 0.08 -0.14 -0.04 3.93 3.90 1fwoA2 CYS 10 H 0.09 0.08 0.08 -0.55 8.50 8.20 1fwoA2 CYS 10 HA 0.04 -0.01 0.38 -0.75 4.58 4.25 1fwoA2 CYS 10 HB2 0.04 0.27 -0.30 -0.04 2.97 2.94 1fwoA2 CYS 10 HB3 0.00 0.07 -0.14 -0.04 2.97 2.86 1fwoA2 PRO 11 HA 0.20 0.12 0.29 -0.51 4.44 4.54 1fwoA2 PRO 11 HB2 0.06 -0.13 0.18 -0.04 2.28 2.35 1fwoA2 PRO 11 HB3 0.08 0.21 0.11 -0.04 2.02 2.38 1fwoA2 PRO 11 HG2 0.02 -0.13 0.04 -0.04 2.03 1.91 1fwoA2 PRO 11 HG3 0.03 0.11 0.08 -0.04 2.03 2.21 1fwoA2 PRO 11 HD2 0.02 0.04 0.15 -0.04 3.68 3.85 1fwoA2 PRO 11 HD3 0.05 0.11 0.15 -0.04 3.65 3.92 1fwoA2 ALA 12 H 0.06 0.14 0.09 -0.55 8.40 8.14 1fwoA2 ALA 12 HA -0.48 0.15 0.38 -0.75 4.34 3.64 1fwoA2 ALA 12 HB3 -0.08 0.00 0.06 -0.04 1.41 1.36 1fwoA2 GLY 13 H -0.03 -0.11 -0.30 -0.55 8.43 7.45 1fwoA2 GLY 13 HA2 -0.04 0.10 0.40 -0.51 4.01 3.97 1fwoA2 GLY 13 HA3 -0.02 -0.09 0.26 -0.51 4.01 3.65 1fwoA2 SER 14 H -0.02 -0.08 -0.12 -0.55 8.46 7.70 1fwoA2 SER 14 HA -0.02 -0.03 0.21 -0.75 4.49 3.90 1fwoA2 SER 14 HB2 -0.00 -0.06 -0.04 -0.04 3.95 3.81 1fwoA2 SER 14 HB3 -0.02 0.05 -0.17 -0.04 3.93 3.75 1fwoA2 THR 15 H -0.03 0.33 0.41 -0.55 8.28 8.43 1fwoA2 THR 15 HA -0.06 0.29 0.94 -0.75 4.39 4.81 1fwoA2 THR 15 HB -0.04 0.03 0.05 -0.04 4.32 4.31 1fwoA2 THR 15 HG23 -0.04 -0.07 0.15 -0.04 1.22 1.23 1fwoA2 CYS 16 H -0.08 0.28 0.07 -0.55 8.50 8.21 1fwoA2 CYS 16 HA -0.07 0.09 0.79 -0.75 4.58 4.63 1fwoA2 CYS 16 HB2 -0.10 0.05 0.14 -0.04 2.97 3.03 1fwoA2 CYS 16 HB3 -0.24 0.00 -0.02 -0.04 2.97 2.67 1fwoA2 SER 17 H -0.15 0.12 0.11 -0.55 8.46 7.99 1fwoA2 SER 17 HA -0.21 0.17 0.68 -0.75 4.49 4.38 1fwoA2 SER 17 HB2 -0.10 -0.05 0.00 -0.04 3.95 3.76 1fwoA2 SER 17 HB3 -0.14 0.03 -0.13 -0.04 3.93 3.65 1fwoA2 SER 18 H -0.53 -0.08 -0.02 -0.55 8.46 7.29 1fwoA2 SER 18 HA -2.28 -0.06 0.30 -0.75 4.49 1.69 1fwoA2 SER 18 HB2 -1.17 -0.05 -0.03 -0.04 3.95 2.66 1fwoA2 SER 18 HB3 -0.95 -0.05 -0.65 -0.04 3.93 2.23 1fwoA2 ALA 19 H -0.31 0.16 -0.09 -0.55 8.40 7.61 1fwoA2 ALA 19 HA -0.48 0.12 0.55 -0.75 4.34 3.78 1fwoA2 ALA 19 HB3 -0.05 0.00 -0.14 -0.04 1.41 1.17 1fwoA2 PHE 20 H 0.05 -0.02 0.03 -0.55 8.34 7.84 1fwoA2 PHE 20 HA 0.06 0.91 1.08 -0.75 4.62 5.92 1fwoA2 PHE 20 HB2 -0.03 -0.11 0.07 -0.04 3.15 3.04 1fwoA2 PHE 20 HB3 -0.06 0.03 0.15 -0.04 3.06 3.14 1fwoA2 PHE 20 HD2 0.00 0.22 -0.29 -0.04 7.28 7.17 1fwoA2 PHE 20 HE2 -0.00 -0.08 -0.14 -0.04 7.38 7.12 1fwoA2 PHE 20 HZ -0.01 -0.04 -0.09 -0.04 7.32 7.13 1fwoA2 GLY 21 H 0.12 0.01 -0.05 -0.55 8.43 7.96 1fwoA2 GLY 21 HA2 0.07 0.19 0.58 -0.51 4.01 4.34 1fwoA2 GLY 21 HA3 -0.07 -0.04 0.35 -0.51 4.01 3.74 1fwoA2 PHE 22 H -0.55 0.16 0.11 -0.55 8.34 7.51 1fwoA2 PHE 22 HA 0.04 0.21 0.66 -0.75 4.62 4.79 1fwoA2 PHE 22 HB2 0.02 0.04 0.16 -0.04 3.15 3.33 1fwoA2 PHE 22 HB3 0.03 0.03 0.07 -0.04 3.06 3.15 1fwoA2 PHE 22 HD2 0.03 0.04 -0.12 -0.04 7.28 7.19 1fwoA2 PHE 22 HE2 0.02 0.03 -0.03 -0.04 7.38 7.37 1fwoA2 PHE 22 HZ 0.02 0.02 -0.01 -0.04 7.32 7.31 1fwoA2 ARG 23 H -0.41 -0.07 -0.36 -0.55 8.46 7.06 1fwoA2 ARG 23 HA -0.04 0.17 0.50 -0.75 4.34 4.21 1fwoA2 ARG 23 HB2 0.20 0.17 -0.36 -0.04 1.90 1.88 1fwoA2 ARG 23 HB3 -0.31 -0.17 -0.00 -0.04 1.80 1.27 1fwoA2 ARG 23 HG2 -0.04 -0.06 -0.12 -0.04 1.67 1.41 1fwoA2 ARG 23 HG3 -0.00 0.05 0.09 -0.04 1.67 1.77 1fwoA2 ARG 23 HD2 0.06 0.00 -0.00 -0.04 3.22 3.24 1fwoA2 ARG 23 HD3 0.16 0.06 0.01 -0.04 3.22 3.42 1fwoA2 ASN 24 H -0.42 0.04 -0.00 -0.55 8.53 7.60 1fwoA2 ASN 24 HA -0.28 0.15 0.44 -0.75 4.76 4.32 1fwoA2 ASN 24 HB2 -0.14 -0.07 0.03 -0.04 2.88 2.66 1fwoA2 ASN 24 HB3 -0.24 0.24 0.08 -0.04 2.79 2.83 1fwoA2 ASN 24 HD21 -0.09 0.09 -0.10 -0.04 7.03 6.89 1fwoA2 ASN 24 HD22 -0.04 0.02 -0.08 -0.04 7.74 7.60 1fwoA2 LEU 25 H -0.12 0.10 0.11 -0.55 8.37 7.91 1fwoA2 LEU 25 HA -0.01 -0.02 0.33 -0.75 4.35 3.89 1fwoA2 LEU 25 HB2 -0.17 -0.11 -0.50 -0.04 1.64 0.82 1fwoA2 LEU 25 HB3 -0.01 0.12 0.19 -0.04 1.64 1.91 1fwoA2 LEU 25 HG -0.08 -0.01 0.00 -0.04 1.64 1.51 1fwoA2 LEU 25 HD13 0.05 0.02 0.05 -0.04 0.93 1.01 1fwoA2 LEU 25 HD23 -0.13 -0.05 0.06 -0.04 0.89 0.72 1fwoA2 SER 26 H 0.05 -0.16 -0.52 -0.55 8.46 7.28 1fwoA2 SER 26 HA 0.17 -0.08 0.28 -0.75 4.49 4.11 1fwoA2 SER 26 HB2 0.09 0.28 0.10 -0.04 3.95 4.38 1fwoA2 SER 26 HB3 0.10 -0.09 0.07 -0.04 3.93 3.97 1fwoA2 LEU 27 H 0.25 -0.02 0.10 -0.55 8.37 8.15 1fwoA2 LEU 27 HA -0.39 0.11 0.39 -0.75 4.35 3.70 1fwoA2 LEU 27 HB2 0.26 -0.08 0.22 -0.04 1.64 2.00 1fwoA2 LEU 27 HB3 0.57 -0.02 0.15 -0.04 1.64 2.30 1fwoA2 LEU 27 HG 0.20 -0.04 0.07 -0.04 1.64 1.82 1fwoA2 LEU 27 HD13 0.18 -0.01 0.04 -0.04 0.93 1.10 1fwoA2 LEU 27 HD23 -0.28 -0.00 -0.04 -0.04 0.89 0.52 1fwoA2 VAL 28 H 0.22 -0.06 0.06 -0.55 8.24 7.91 1fwoA2 VAL 28 HA -0.16 -0.09 0.43 -0.75 4.13 3.56 1fwoA2 VAL 28 HB 0.09 0.44 0.18 -0.04 2.12 2.79 1fwoA2 VAL 28 HG13 -0.00 -0.04 -0.01 -0.04 0.97 0.88 1fwoA2 VAL 28 HG23 0.04 -0.01 -0.22 -0.04 0.95 0.72 1fwoA2 TRP 29 H -0.55 0.15 0.16 -0.55 7.97 7.19 1fwoA2 TRP 29 HA -0.01 0.23 0.63 -0.75 4.62 4.71 1fwoA2 TRP 29 HB2 -0.11 -0.11 0.16 -0.04 3.23 3.12 1fwoA2 TRP 29 HB3 -0.12 -0.02 -0.01 -0.04 3.23 3.05 1fwoA2 TRP 29 HD1 -0.14 0.33 -0.84 -0.04 7.22 6.53 1fwoA2 TRP 29 HE1 -0.02 -0.03 0.01 -0.04 10.20 10.12 1fwoA2 TRP 29 HE3 -0.43 0.16 0.05 -0.04 7.59 7.32 1fwoA2 TRP 29 HZ2 0.08 0.03 -0.07 -0.04 7.44 7.44 1fwoA2 TRP 29 HZ3 -0.48 -0.03 -0.05 -0.04 7.13 6.53 1fwoA2 TRP 29 HH2 0.04 0.05 -0.31 -0.04 7.19 6.92 1fwoA2 GLY 30 H 0.26 0.05 0.07 -0.55 8.43 8.26 1fwoA2 GLY 30 HA2 0.20 0.25 0.90 -0.51 4.01 4.86 1fwoA2 GLY 30 HA3 0.09 -0.02 0.39 -0.51 4.01 3.96 1fwoA2 CYS 31 H 0.02 0.23 0.17 -0.55 8.50 8.37 1fwoA2 CYS 31 HA -0.05 0.20 0.61 -0.75 4.58 4.59 1fwoA2 CYS 31 HB2 -0.30 0.11 -0.53 -0.04 2.97 2.21 1fwoA2 CYS 31 HB3 -0.03 -0.05 -0.05 -0.04 2.97 2.80 1fwoA2 SER 32 H -0.02 0.33 0.32 -0.55 8.46 8.55 1fwoA2 SER 32 HA 0.00 0.25 0.88 -0.75 4.49 4.87 1fwoA2 SER 32 HB2 -0.01 -0.04 0.03 -0.04 3.95 3.89 1fwoA2 SER 32 HB3 -0.00 0.04 0.03 -0.04 3.93 3.96 1fwoA2 PRO 33 HA -0.01 0.07 0.27 -0.51 4.44 4.26 1fwoA2 PRO 33 HB2 -0.00 0.10 0.11 -0.04 2.28 2.45 1fwoA2 PRO 33 HB3 -0.00 0.01 0.05 -0.04 2.02 2.04 1fwoA2 PRO 33 HG2 -0.00 0.02 0.04 -0.04 2.03 2.06 1fwoA2 PRO 33 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 1fwoA2 PRO 33 HD2 -0.00 0.09 0.14 -0.04 3.68 3.87 1fwoA2 PRO 33 HD3 0.00 0.18 0.18 -0.04 3.65 3.97 1fwoA2 VAL 34 H -0.02 0.44 0.06 -0.55 8.24 8.16 1fwoA2 VAL 34 HA -0.03 0.01 0.23 -0.75 4.13 3.60 1fwoA2 VAL 34 HB -0.02 0.08 -0.11 -0.04 2.12 2.03 1fwoA2 VAL 34 HG13 -0.02 -0.01 0.06 -0.04 0.97 0.96 1fwoA2 VAL 34 HG23 -0.03 -0.05 -0.10 -0.04 0.95 0.72 1fwoA2 GLU 35 H -0.01 -0.06 -0.55 -0.55 8.60 7.43 1fwoA2 GLU 35 HA -0.01 -0.03 0.07 -0.75 4.29 3.58 1fwoA2 GLU 35 HB2 -0.01 -0.04 -0.72 -0.04 2.09 1.28 1fwoA2 GLU 35 HB3 -0.01 0.06 0.09 -0.04 1.99 2.09 1fwoA2 GLU 35 HG2 -0.01 -0.05 -0.04 -0.04 2.34 2.21 1fwoA2 GLU 35 HG3 -0.01 0.00 -0.08 -0.04 2.34 2.21