============================================================================= 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 -9.200 4.087 5.365 -99.200 -91.000 PHE 8 1.000 -4.326 1.854 -5.026 -99.200 -91.000 PHE 20 1.000 10.370 -2.066 0.701 -99.200 -91.000 PHE 22 1.000 18.459 -6.896 -4.220 -99.200 -91.000 TRP 29 1.040 3.885 -0.594 -1.603 -99.200 -91.000 TRP6 29 1.020 2.011 0.231 -0.360 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fwoA9 ASP 1 HA -0.05 -0.02 0.22 -0.75 4.63 4.02 1fwoA9 ASP 1 HB2 -0.06 -0.03 0.13 -0.04 2.71 2.71 1fwoA9 ASP 1 HB3 -0.05 -0.08 0.08 -0.04 2.70 2.60 1fwoA9 HIS 2 H 0.04 0.46 0.12 -0.55 8.41 8.48 1fwoA9 HIS 2 HA -0.00 0.01 0.38 -0.75 4.63 4.26 1fwoA9 HIS 2 HB2 0.02 0.10 -0.06 -0.04 3.26 3.28 1fwoA9 HIS 2 HB3 0.03 -0.13 0.19 -0.04 3.20 3.25 1fwoA9 HIS 2 HD2 0.02 0.35 0.07 -0.04 6.97 7.36 1fwoA9 HIS 2 HE1 0.01 -0.05 0.03 -0.04 7.75 7.69 1fwoA9 VAL 3 H 0.11 0.16 0.22 -0.55 8.24 8.18 1fwoA9 VAL 3 HA 0.01 0.27 0.95 -0.75 4.13 4.61 1fwoA9 VAL 3 HB 0.05 -0.04 0.05 -0.04 2.12 2.14 1fwoA9 VAL 3 HG13 0.03 -0.02 0.09 -0.04 0.97 1.03 1fwoA9 VAL 3 HG23 0.07 0.01 -0.22 -0.04 0.95 0.77 1fwoA9 CYS 4 H 0.06 0.13 0.17 -0.55 8.50 8.32 1fwoA9 CYS 4 HA 0.23 0.12 0.60 -0.75 4.58 4.78 1fwoA9 CYS 4 HB2 0.22 0.07 -0.80 -0.04 2.97 2.42 1fwoA9 CYS 4 HB3 0.10 -0.11 0.07 -0.04 2.97 2.99 1fwoA9 ASP 5 H 0.16 0.21 0.08 -0.55 8.40 8.31 1fwoA9 ASP 5 HA 0.15 0.08 0.34 -0.75 4.63 4.44 1fwoA9 ASP 5 HB2 0.62 0.05 -0.73 -0.04 2.71 2.62 1fwoA9 ASP 5 HB3 0.29 -0.00 0.25 -0.04 2.70 3.20 1fwoA9 ASP 6 H 0.07 -0.03 -0.26 -0.55 8.40 7.63 1fwoA9 ASP 6 HA 0.02 0.02 0.28 -0.75 4.63 4.19 1fwoA9 ASP 6 HB2 0.04 -0.11 -0.41 -0.04 2.71 2.19 1fwoA9 ASP 6 HB3 0.04 0.25 0.21 -0.04 2.70 3.15 1fwoA9 ASN 7 H 0.01 0.21 -0.76 -0.55 8.53 7.44 1fwoA9 ASN 7 HA -0.04 0.16 0.78 -0.75 4.76 4.91 1fwoA9 ASN 7 HB2 -0.06 0.04 -0.01 -0.04 2.88 2.81 1fwoA9 ASN 7 HB3 -0.25 0.06 0.04 -0.04 2.79 2.60 1fwoA9 ASN 7 HD21 -0.50 -0.04 -0.04 -0.04 7.03 6.41 1fwoA9 ASN 7 HD22 -0.28 -0.04 0.01 -0.04 7.74 7.39 1fwoA9 PHE 8 H 0.01 0.14 0.05 -0.55 8.34 7.99 1fwoA9 PHE 8 HA -0.11 0.19 0.62 -0.75 4.62 4.57 1fwoA9 PHE 8 HB2 -0.31 0.10 -0.28 -0.04 3.15 2.62 1fwoA9 PHE 8 HB3 -0.28 -0.08 -0.09 -0.04 3.06 2.58 1fwoA9 PHE 8 HD2 -0.09 -0.01 -0.11 -0.04 7.28 7.04 1fwoA9 PHE 8 HE2 -0.03 -0.01 0.00 -0.04 7.38 7.30 1fwoA9 PHE 8 HZ -0.03 -0.01 0.03 -0.04 7.32 7.27 1fwoA9 SER 9 H -1.62 0.22 0.08 -0.55 8.46 6.59 1fwoA9 SER 9 HA -0.08 -0.04 0.62 -0.75 4.49 4.24 1fwoA9 SER 9 HB2 -0.28 -0.00 -0.15 -0.04 3.95 3.47 1fwoA9 SER 9 HB3 -0.13 0.49 0.05 -0.04 3.93 4.31 1fwoA9 CYS 10 H 0.07 0.10 -0.48 -0.55 8.50 7.64 1fwoA9 CYS 10 HA 0.15 0.13 0.60 -0.75 4.58 4.70 1fwoA9 CYS 10 HB2 0.20 0.05 -0.18 -0.04 2.97 2.99 1fwoA9 CYS 10 HB3 0.15 -0.03 -0.20 -0.04 2.97 2.85 1fwoA9 PRO 11 HA -0.00 0.20 0.44 -0.51 4.44 4.58 1fwoA9 PRO 11 HB2 0.02 -0.02 0.12 -0.04 2.28 2.36 1fwoA9 PRO 11 HB3 0.03 0.08 0.07 -0.04 2.02 2.15 1fwoA9 PRO 11 HG2 0.06 -0.17 0.02 -0.04 2.03 1.90 1fwoA9 PRO 11 HG3 0.06 0.09 0.03 -0.04 2.03 2.17 1fwoA9 PRO 11 HD2 0.11 0.07 -0.08 -0.04 3.68 3.74 1fwoA9 PRO 11 HD3 0.12 0.19 0.09 -0.04 3.65 4.00 1fwoA9 ALA 12 H 0.04 -0.01 -0.02 -0.55 8.40 7.86 1fwoA9 ALA 12 HA -0.03 0.29 0.83 -0.75 4.34 4.68 1fwoA9 ALA 12 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 1fwoA9 GLY 13 H 0.05 0.02 0.09 -0.55 8.43 8.05 1fwoA9 GLY 13 HA2 0.10 0.18 0.65 -0.51 4.01 4.44 1fwoA9 GLY 13 HA3 0.06 -0.03 0.39 -0.51 4.01 3.92 1fwoA9 SER 14 H 0.05 0.00 0.10 -0.55 8.46 8.07 1fwoA9 SER 14 HA 0.06 -0.09 0.44 -0.75 4.49 4.15 1fwoA9 SER 14 HB2 0.09 -0.12 -0.62 -0.04 3.95 3.25 1fwoA9 SER 14 HB3 0.11 0.00 -0.06 -0.04 3.93 3.94 1fwoA9 THR 15 H 0.09 0.14 0.15 -0.55 8.28 8.11 1fwoA9 THR 15 HA 0.04 0.14 0.64 -0.75 4.39 4.46 1fwoA9 THR 15 HB 0.04 -0.12 0.09 -0.04 4.32 4.28 1fwoA9 THR 15 HG23 0.00 0.01 -0.04 -0.04 1.22 1.15 1fwoA9 CYS 16 H 0.04 0.20 0.16 -0.55 8.50 8.36 1fwoA9 CYS 16 HA 0.31 -0.04 0.58 -0.75 4.58 4.67 1fwoA9 CYS 16 HB2 0.06 -0.00 0.23 -0.04 2.97 3.22 1fwoA9 CYS 16 HB3 0.16 0.08 0.03 -0.04 2.97 3.20 1fwoA9 SER 17 H 0.44 0.17 0.01 -0.55 8.46 8.53 1fwoA9 SER 17 HA -0.23 0.17 0.59 -0.75 4.49 4.27 1fwoA9 SER 17 HB2 0.36 -0.05 0.20 -0.04 3.95 4.42 1fwoA9 SER 17 HB3 -0.09 -0.11 0.20 -0.04 3.93 3.88 1fwoA9 SER 18 H -0.61 0.05 0.06 -0.55 8.46 7.41 1fwoA9 SER 18 HA -3.93 -0.01 0.19 -0.75 4.49 -0.01 1fwoA9 SER 18 HB2 -1.21 0.19 0.25 -0.04 3.95 3.13 1fwoA9 SER 18 HB3 -0.69 -0.07 -0.40 -0.04 3.93 2.72 1fwoA9 ALA 19 H -0.35 -0.07 0.04 -0.55 8.40 7.47 1fwoA9 ALA 19 HA -0.14 -0.00 0.37 -0.75 4.34 3.81 1fwoA9 ALA 19 HB3 0.03 0.04 0.21 -0.04 1.41 1.65 1fwoA9 PHE 20 H 0.10 -0.06 0.08 -0.55 8.34 7.91 1fwoA9 PHE 20 HA 0.08 0.37 0.92 -0.75 4.62 5.24 1fwoA9 PHE 20 HB2 -0.02 -0.07 -0.04 -0.04 3.15 2.98 1fwoA9 PHE 20 HB3 -0.00 -0.25 -0.08 -0.04 3.06 2.69 1fwoA9 PHE 20 HD2 -0.02 -0.14 -0.38 -0.04 7.28 6.70 1fwoA9 PHE 20 HE2 -0.04 -0.06 -0.10 -0.04 7.38 7.13 1fwoA9 PHE 20 HZ -0.05 -0.06 -0.03 -0.04 7.32 7.14 1fwoA9 GLY 21 H 0.24 0.13 -0.05 -0.55 8.43 8.20 1fwoA9 GLY 21 HA2 0.14 0.10 0.43 -0.51 4.01 4.16 1fwoA9 GLY 21 HA3 0.19 0.02 0.47 -0.51 4.01 4.18 1fwoA9 PHE 22 H 0.20 -0.12 0.10 -0.55 8.34 7.98 1fwoA9 PHE 22 HA 0.03 0.24 0.85 -0.75 4.62 4.98 1fwoA9 PHE 22 HB2 0.02 0.08 0.06 -0.04 3.15 3.27 1fwoA9 PHE 22 HB3 0.03 -0.05 -0.14 -0.04 3.06 2.85 1fwoA9 PHE 22 HD2 0.01 -0.02 0.00 -0.04 7.28 7.23 1fwoA9 PHE 22 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.32 1fwoA9 PHE 22 HZ -0.01 0.02 -0.03 -0.04 7.32 7.27 1fwoA9 ARG 23 H -0.41 -0.16 0.11 -0.55 8.46 7.45 1fwoA9 ARG 23 HA -0.66 0.30 0.92 -0.75 4.34 4.14 1fwoA9 ARG 23 HB2 -2.31 0.08 -0.05 -0.04 1.90 -0.42 1fwoA9 ARG 23 HB3 -0.73 -0.18 0.18 -0.04 1.80 1.03 1fwoA9 ARG 23 HG2 -0.22 -0.00 -0.03 -0.04 1.67 1.38 1fwoA9 ARG 23 HG3 -0.35 0.09 -0.21 -0.04 1.67 1.17 1fwoA9 ARG 23 HD2 -0.30 0.04 0.01 -0.04 3.22 2.93 1fwoA9 ARG 23 HD3 -0.35 -0.01 -0.01 -0.04 3.22 2.81 1fwoA9 ASN 24 H -0.24 0.06 0.06 -0.55 8.53 7.88 1fwoA9 ASN 24 HA -0.51 0.11 0.32 -0.75 4.76 3.92 1fwoA9 ASN 24 HB2 -0.32 -0.06 -0.57 -0.04 2.88 1.89 1fwoA9 ASN 24 HB3 -0.25 0.01 0.15 -0.04 2.79 2.67 1fwoA9 ASN 24 HD21 -0.42 0.16 0.05 -0.04 7.03 6.77 1fwoA9 ASN 24 HD22 -0.59 -0.06 0.03 -0.04 7.74 7.08 1fwoA9 LEU 25 H 0.08 -0.02 0.09 -0.55 8.37 7.97 1fwoA9 LEU 25 HA 0.06 0.21 0.76 -0.75 4.35 4.63 1fwoA9 LEU 25 HB2 0.14 -0.03 0.15 -0.04 1.64 1.85 1fwoA9 LEU 25 HB3 0.10 0.07 0.05 -0.04 1.64 1.82 1fwoA9 LEU 25 HG 0.10 -0.34 0.04 -0.04 1.64 1.39 1fwoA9 LEU 25 HD13 0.24 0.02 0.02 -0.04 0.93 1.17 1fwoA9 LEU 25 HD23 0.08 0.06 -0.06 -0.04 0.89 0.92 1fwoA9 SER 26 H 0.22 0.04 0.06 -0.55 8.46 8.23 1fwoA9 SER 26 HA 0.17 0.18 0.83 -0.75 4.49 4.92 1fwoA9 SER 26 HB2 0.12 0.07 -0.01 -0.04 3.95 4.09 1fwoA9 SER 26 HB3 0.09 0.01 0.01 -0.04 3.93 4.00 1fwoA9 LEU 27 H 0.16 0.12 0.05 -0.55 8.37 8.15 1fwoA9 LEU 27 HA -1.06 0.31 0.47 -0.75 4.35 3.31 1fwoA9 LEU 27 HB2 0.32 -0.20 0.08 -0.04 1.64 1.80 1fwoA9 LEU 27 HB3 0.11 0.04 -0.11 -0.04 1.64 1.65 1fwoA9 LEU 27 HG 0.16 -0.05 0.02 -0.04 1.64 1.73 1fwoA9 LEU 27 HD13 0.19 -0.01 0.05 -0.04 0.93 1.12 1fwoA9 LEU 27 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.84 1fwoA9 VAL 28 H 0.10 -0.01 -0.13 -0.55 8.24 7.65 1fwoA9 VAL 28 HA -0.05 -0.04 0.31 -0.75 4.13 3.59 1fwoA9 VAL 28 HB 0.09 0.44 -0.69 -0.04 2.12 1.92 1fwoA9 VAL 28 HG13 0.05 -0.04 -0.04 -0.04 0.97 0.91 1fwoA9 VAL 28 HG23 0.03 -0.04 -0.07 -0.04 0.95 0.84 1fwoA9 TRP 29 H -0.40 0.22 0.07 -0.55 7.97 7.31 1fwoA9 TRP 29 HA -0.11 0.10 0.32 -0.75 4.62 4.18 1fwoA9 TRP 29 HB2 -0.12 -0.13 0.18 -0.04 3.23 3.12 1fwoA9 TRP 29 HB3 -0.15 0.34 -0.04 -0.04 3.23 3.33 1fwoA9 TRP 29 HD1 -0.26 0.06 -1.25 -0.04 7.22 5.73 1fwoA9 TRP 29 HE1 -0.17 0.01 -0.14 -0.04 10.20 9.85 1fwoA9 TRP 29 HE3 -0.09 0.08 -0.17 -0.04 7.59 7.37 1fwoA9 TRP 29 HZ2 -0.04 -0.01 -0.13 -0.04 7.44 7.21 1fwoA9 TRP 29 HZ3 -0.01 -0.21 -0.24 -0.04 7.13 6.63 1fwoA9 TRP 29 HH2 0.00 -0.16 -0.33 -0.04 7.19 6.66 1fwoA9 GLY 30 H 0.46 0.20 0.15 -0.55 8.43 8.70 1fwoA9 GLY 30 HA2 -0.67 0.08 0.34 -0.51 4.01 3.26 1fwoA9 GLY 30 HA3 -0.46 0.12 0.30 -0.51 4.01 3.46 1fwoA9 CYS 31 H -0.26 0.15 0.05 -0.55 8.50 7.89 1fwoA9 CYS 31 HA 0.24 0.09 0.68 -0.75 4.58 4.84 1fwoA9 CYS 31 HB2 0.42 -0.02 -0.11 -0.04 2.97 3.22 1fwoA9 CYS 31 HB3 0.25 0.01 -0.09 -0.04 2.97 3.10 1fwoA9 SER 32 H 0.10 1.00 0.47 -0.55 8.46 9.49 1fwoA9 SER 32 HA 0.04 0.21 0.72 -0.75 4.49 4.70 1fwoA9 SER 32 HB2 0.03 0.06 0.04 -0.04 3.95 4.04 1fwoA9 SER 32 HB3 0.05 0.04 0.12 -0.04 3.93 4.10 1fwoA9 PRO 33 HA 0.05 0.00 0.41 -0.51 4.44 4.40 1fwoA9 PRO 33 HB2 0.03 0.05 0.18 -0.04 2.28 2.50 1fwoA9 PRO 33 HB3 0.05 0.03 0.10 -0.04 2.02 2.16 1fwoA9 PRO 33 HG2 0.02 0.05 0.04 -0.04 2.03 2.10 1fwoA9 PRO 33 HG3 0.03 0.06 0.08 -0.04 2.03 2.15 1fwoA9 PRO 33 HD2 0.02 0.12 0.16 -0.04 3.68 3.94 1fwoA9 PRO 33 HD3 0.03 0.29 0.23 -0.04 3.65 4.16 1fwoA9 VAL 34 H 0.04 0.63 -0.07 -0.55 8.24 8.30 1fwoA9 VAL 34 HA 0.02 0.03 0.19 -0.75 4.13 3.62 1fwoA9 VAL 34 HB 0.03 -0.02 0.03 -0.04 2.12 2.12 1fwoA9 VAL 34 HG13 0.03 0.04 -0.18 -0.04 0.97 0.82 1fwoA9 VAL 34 HG23 0.02 0.00 0.06 -0.04 0.95 0.99 1fwoA9 GLU 35 H 0.02 0.05 -0.54 -0.55 8.60 7.58 1fwoA9 GLU 35 HA 0.01 0.18 0.49 -0.75 4.29 4.22 1fwoA9 GLU 35 HB2 0.02 0.30 -0.31 -0.04 2.09 2.05 1fwoA9 GLU 35 HB3 0.01 -0.07 -0.06 -0.04 1.99 1.83 1fwoA9 GLU 35 HG2 0.01 -0.03 0.01 -0.04 2.34 2.28 1fwoA9 GLU 35 HG3 0.01 -0.04 0.05 -0.04 2.34 2.32