============================================================================= 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 -10.462 2.989 3.514 -99.200 -91.000 PHE 8 1.000 -0.712 1.313 -3.630 -99.200 -91.000 PHE 20 1.000 8.618 -2.191 -6.048 -99.200 -91.000 PHE 22 1.000 14.869 -7.472 -8.488 -99.200 -91.000 TRP 29 1.040 3.842 0.033 0.293 -99.200 -91.000 TRP6 29 1.020 2.868 1.137 2.182 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fwoA6 ASP 1 HA -0.19 -0.08 0.14 -0.75 4.63 3.74 1fwoA6 ASP 1 HB2 -0.08 -0.01 0.04 -0.04 2.71 2.62 1fwoA6 ASP 1 HB3 -0.06 -0.06 -0.11 -0.04 2.70 2.44 1fwoA6 HIS 2 H -0.06 0.31 -0.03 -0.55 8.41 8.09 1fwoA6 HIS 2 HA 0.02 0.12 0.86 -0.75 4.63 4.88 1fwoA6 HIS 2 HB2 0.03 0.33 0.38 -0.04 3.26 3.96 1fwoA6 HIS 2 HB3 0.03 -0.10 0.13 -0.04 3.20 3.21 1fwoA6 HIS 2 HD2 0.02 -0.02 -0.01 -0.04 6.97 6.90 1fwoA6 HIS 2 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 1fwoA6 VAL 3 H 0.04 0.25 -0.09 -0.55 8.24 7.88 1fwoA6 VAL 3 HA 0.06 0.03 -0.02 -0.75 4.13 3.45 1fwoA6 VAL 3 HB -0.00 -0.17 0.01 -0.04 2.12 1.91 1fwoA6 VAL 3 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.89 1fwoA6 VAL 3 HG23 0.02 0.03 -0.11 -0.04 0.95 0.85 1fwoA6 CYS 4 H 0.02 -0.11 -0.04 -0.55 8.50 7.82 1fwoA6 CYS 4 HA 0.08 0.32 0.75 -0.75 4.58 4.98 1fwoA6 CYS 4 HB2 -0.36 -0.25 0.16 -0.04 2.97 2.49 1fwoA6 CYS 4 HB3 -0.38 0.03 0.03 -0.04 2.97 2.62 1fwoA6 ASP 5 H -0.36 -0.04 0.08 -0.55 8.40 7.53 1fwoA6 ASP 5 HA -0.06 0.35 0.84 -0.75 4.63 5.01 1fwoA6 ASP 5 HB2 -0.63 0.02 -0.05 -0.04 2.71 2.01 1fwoA6 ASP 5 HB3 -0.52 -0.09 0.14 -0.04 2.70 2.19 1fwoA6 ASP 6 H -0.07 0.17 -0.27 -0.55 8.40 7.68 1fwoA6 ASP 6 HA -0.05 0.08 0.31 -0.75 4.63 4.22 1fwoA6 ASP 6 HB2 -0.04 -0.04 -0.46 -0.04 2.71 2.13 1fwoA6 ASP 6 HB3 -0.07 0.18 0.27 -0.04 2.70 3.04 1fwoA6 ASN 7 H -0.16 -0.17 -0.68 -0.55 8.53 6.97 1fwoA6 ASN 7 HA -0.18 0.29 0.86 -0.75 4.76 4.97 1fwoA6 ASN 7 HB2 -0.27 0.04 0.15 -0.04 2.88 2.76 1fwoA6 ASN 7 HB3 -0.19 0.12 -0.10 -0.04 2.79 2.59 1fwoA6 ASN 7 HD21 -0.21 -0.18 -0.03 -0.04 7.03 6.58 1fwoA6 ASN 7 HD22 -0.71 0.08 0.04 -0.04 7.74 7.11 1fwoA6 PHE 8 H -0.05 -0.00 -0.02 -0.55 8.34 7.71 1fwoA6 PHE 8 HA -0.11 0.27 0.75 -0.75 4.62 4.78 1fwoA6 PHE 8 HB2 -0.32 -0.28 0.00 -0.04 3.15 2.51 1fwoA6 PHE 8 HB3 -0.12 0.12 0.05 -0.04 3.06 3.07 1fwoA6 PHE 8 HD2 -0.32 -0.13 -0.01 -0.04 7.28 6.78 1fwoA6 PHE 8 HE2 -0.12 -0.10 -0.02 -0.04 7.38 7.10 1fwoA6 PHE 8 HZ -0.01 0.33 -0.13 -0.04 7.32 7.47 1fwoA6 SER 9 H 0.32 0.01 0.09 -0.55 8.46 8.34 1fwoA6 SER 9 HA 0.07 0.09 -0.07 -0.75 4.49 3.82 1fwoA6 SER 9 HB2 0.01 0.16 -0.20 -0.04 3.95 3.88 1fwoA6 SER 9 HB3 0.05 -0.10 -0.23 -0.04 3.93 3.60 1fwoA6 CYS 10 H 0.16 -0.04 0.09 -0.55 8.50 8.17 1fwoA6 CYS 10 HA 0.10 -0.02 0.37 -0.75 4.58 4.28 1fwoA6 CYS 10 HB2 0.12 0.35 0.04 -0.04 2.97 3.44 1fwoA6 CYS 10 HB3 0.06 -0.04 -0.12 -0.04 2.97 2.83 1fwoA6 PRO 11 HA 0.04 0.16 0.37 -0.51 4.44 4.51 1fwoA6 PRO 11 HB2 0.03 0.09 -0.02 -0.04 2.28 2.34 1fwoA6 PRO 11 HB3 0.02 0.06 0.04 -0.04 2.02 2.09 1fwoA6 PRO 11 HG2 0.04 -0.05 0.12 -0.04 2.03 2.11 1fwoA6 PRO 11 HG3 0.03 0.08 0.05 -0.04 2.03 2.16 1fwoA6 PRO 11 HD2 0.07 0.06 0.19 -0.04 3.68 3.96 1fwoA6 PRO 11 HD3 0.06 0.08 0.05 -0.04 3.65 3.80 1fwoA6 ALA 12 H 0.07 0.07 -0.03 -0.55 8.40 7.96 1fwoA6 ALA 12 HA 0.06 0.08 0.36 -0.75 4.34 4.09 1fwoA6 ALA 12 HB3 0.04 -0.02 0.05 -0.04 1.41 1.44 1fwoA6 GLY 13 H 0.12 -0.06 -0.91 -0.55 8.43 7.03 1fwoA6 GLY 13 HA2 -0.15 0.11 0.28 -0.51 4.01 3.74 1fwoA6 GLY 13 HA3 -0.07 0.18 0.85 -0.51 4.01 4.45 1fwoA6 SER 14 H -0.00 0.02 -0.25 -0.55 8.46 7.68 1fwoA6 SER 14 HA -0.01 -0.13 0.32 -0.75 4.49 3.92 1fwoA6 SER 14 HB2 0.00 -0.04 -0.19 -0.04 3.95 3.69 1fwoA6 SER 14 HB3 0.00 0.27 -0.64 -0.04 3.93 3.52 1fwoA6 THR 15 H -0.01 -0.06 -0.10 -0.55 8.28 7.56 1fwoA6 THR 15 HA -0.02 0.08 0.51 -0.75 4.39 4.21 1fwoA6 THR 15 HB -0.02 -0.04 -0.23 -0.04 4.32 3.99 1fwoA6 THR 15 HG23 -0.02 -0.01 0.01 -0.04 1.22 1.16 1fwoA6 CYS 16 H 0.03 0.18 0.09 -0.55 8.50 8.25 1fwoA6 CYS 16 HA 0.02 0.05 0.39 -0.75 4.58 4.28 1fwoA6 CYS 16 HB2 0.17 0.15 0.10 -0.04 2.97 3.34 1fwoA6 CYS 16 HB3 0.54 -0.05 0.02 -0.04 2.97 3.45 1fwoA6 SER 17 H 0.10 -0.19 0.23 -0.55 8.46 8.06 1fwoA6 SER 17 HA -0.16 0.19 0.57 -0.75 4.49 4.34 1fwoA6 SER 17 HB2 -0.04 -0.12 -0.06 -0.04 3.95 3.68 1fwoA6 SER 17 HB3 -0.10 0.02 0.13 -0.04 3.93 3.94 1fwoA6 SER 18 H -0.69 -0.12 0.14 -0.55 8.46 7.24 1fwoA6 SER 18 HA -3.34 -0.11 0.39 -0.75 4.49 0.67 1fwoA6 SER 18 HB2 -0.95 -0.06 -0.35 -0.04 3.95 2.55 1fwoA6 SER 18 HB3 -0.57 0.15 0.22 -0.04 3.93 3.70 1fwoA6 ALA 19 H -0.02 -0.16 -0.01 -0.55 8.40 7.66 1fwoA6 ALA 19 HA -0.00 0.27 0.70 -0.75 4.34 4.56 1fwoA6 ALA 19 HB3 0.19 0.01 0.07 -0.04 1.41 1.64 1fwoA6 PHE 20 H 0.21 0.05 0.09 -0.55 8.34 8.15 1fwoA6 PHE 20 HA 0.11 -0.11 0.48 -0.75 4.62 4.34 1fwoA6 PHE 20 HB2 0.23 0.18 -0.63 -0.04 3.15 2.89 1fwoA6 PHE 20 HB3 0.15 -0.12 0.28 -0.04 3.06 3.33 1fwoA6 PHE 20 HD2 0.13 -0.05 0.13 -0.04 7.28 7.45 1fwoA6 PHE 20 HE2 0.09 -0.06 0.06 -0.04 7.38 7.43 1fwoA6 PHE 20 HZ 0.07 0.04 0.00 -0.04 7.32 7.38 1fwoA6 GLY 21 H -0.13 -0.04 0.19 -0.55 8.43 7.90 1fwoA6 GLY 21 HA2 0.07 0.13 0.40 -0.51 4.01 4.10 1fwoA6 GLY 21 HA3 0.03 0.12 0.29 -0.51 4.01 3.95 1fwoA6 PHE 22 H -0.05 -0.13 0.20 -0.55 8.34 7.81 1fwoA6 PHE 22 HA -0.07 0.23 0.68 -0.75 4.62 4.70 1fwoA6 PHE 22 HB2 -0.20 0.02 0.14 -0.04 3.15 3.06 1fwoA6 PHE 22 HB3 -0.24 -0.19 0.25 -0.04 3.06 2.84 1fwoA6 PHE 22 HD2 -0.06 -0.04 -0.01 -0.04 7.28 7.13 1fwoA6 PHE 22 HE2 -0.02 0.02 -0.02 -0.04 7.38 7.31 1fwoA6 PHE 22 HZ -0.02 0.02 -0.01 -0.04 7.32 7.26 1fwoA6 ARG 23 H 0.15 -0.13 0.16 -0.55 8.46 8.08 1fwoA6 ARG 23 HA -0.14 0.30 0.84 -0.75 4.34 4.59 1fwoA6 ARG 23 HB2 0.27 -0.08 -0.01 -0.04 1.90 2.05 1fwoA6 ARG 23 HB3 0.15 -0.01 -0.13 -0.04 1.80 1.76 1fwoA6 ARG 23 HG2 0.01 0.05 0.04 -0.04 1.67 1.73 1fwoA6 ARG 23 HG3 -0.14 0.07 0.01 -0.04 1.67 1.57 1fwoA6 ARG 23 HD2 0.13 0.01 -0.03 -0.04 3.22 3.28 1fwoA6 ARG 23 HD3 0.16 -0.05 -0.04 -0.04 3.22 3.25 1fwoA6 ASN 24 H 0.17 -0.25 0.02 -0.55 8.53 7.92 1fwoA6 ASN 24 HA 0.28 -0.07 0.30 -0.75 4.76 4.52 1fwoA6 ASN 24 HB2 0.06 -0.02 -0.67 -0.04 2.88 2.21 1fwoA6 ASN 24 HB3 0.08 0.15 0.33 -0.04 2.79 3.31 1fwoA6 ASN 24 HD21 0.13 -0.04 -0.19 -0.04 7.03 6.89 1fwoA6 ASN 24 HD22 0.11 0.04 -0.07 -0.04 7.74 7.78 1fwoA6 LEU 25 H 0.35 -0.22 0.14 -0.55 8.37 8.10 1fwoA6 LEU 25 HA 0.09 0.30 0.82 -0.75 4.35 4.81 1fwoA6 LEU 25 HB2 0.10 0.06 -0.02 -0.04 1.64 1.74 1fwoA6 LEU 25 HB3 0.13 0.13 -0.24 -0.04 1.64 1.62 1fwoA6 LEU 25 HG 0.36 -0.28 0.12 -0.04 1.64 1.80 1fwoA6 LEU 25 HD13 0.18 0.03 -0.08 -0.04 0.93 1.01 1fwoA6 LEU 25 HD23 0.29 -0.03 -0.15 -0.04 0.89 0.96 1fwoA6 SER 26 H 0.08 -0.22 0.19 -0.55 8.46 7.96 1fwoA6 SER 26 HA -0.06 0.27 0.79 -0.75 4.49 4.74 1fwoA6 SER 26 HB2 -0.06 -0.04 -0.21 -0.04 3.95 3.60 1fwoA6 SER 26 HB3 -0.36 0.03 -0.11 -0.04 3.93 3.45 1fwoA6 LEU 27 H -0.05 -0.22 0.09 -0.55 8.37 7.65 1fwoA6 LEU 27 HA 0.21 0.12 0.34 -0.75 4.35 4.27 1fwoA6 LEU 27 HB2 0.09 0.04 -0.65 -0.04 1.64 1.08 1fwoA6 LEU 27 HB3 0.35 -0.12 0.15 -0.04 1.64 1.98 1fwoA6 LEU 27 HG 0.35 0.02 -0.06 -0.04 1.64 1.91 1fwoA6 LEU 27 HD13 0.40 0.03 -0.04 -0.04 0.93 1.27 1fwoA6 LEU 27 HD23 0.19 -0.02 -0.05 -0.04 0.89 0.97 1fwoA6 VAL 28 H -0.11 0.25 0.38 -0.55 8.24 8.21 1fwoA6 VAL 28 HA -0.01 -0.08 0.41 -0.75 4.13 3.69 1fwoA6 VAL 28 HB -0.51 0.07 -0.28 -0.04 2.12 1.36 1fwoA6 VAL 28 HG13 0.05 0.01 -0.01 -0.04 0.97 0.98 1fwoA6 VAL 28 HG23 -0.26 0.02 -0.05 -0.04 0.95 0.62 1fwoA6 TRP 29 H -0.16 -0.01 0.01 -0.55 7.97 7.26 1fwoA6 TRP 29 HA 0.08 0.14 0.53 -0.75 4.62 4.62 1fwoA6 TRP 29 HB2 -0.36 0.03 0.18 -0.04 3.23 3.03 1fwoA6 TRP 29 HB3 -0.09 0.01 0.21 -0.04 3.23 3.32 1fwoA6 TRP 29 HD1 0.07 0.18 -0.69 -0.04 7.22 6.74 1fwoA6 TRP 29 HE1 0.04 0.09 -0.04 -0.04 10.20 10.25 1fwoA6 TRP 29 HE3 -0.14 -0.10 0.09 -0.04 7.59 7.40 1fwoA6 TRP 29 HZ2 0.03 0.09 -0.03 -0.04 7.44 7.49 1fwoA6 TRP 29 HZ3 -0.02 0.13 -0.06 -0.04 7.13 7.13 1fwoA6 TRP 29 HH2 0.01 0.15 -0.12 -0.04 7.19 7.19 1fwoA6 GLY 30 H 0.08 0.08 0.14 -0.55 8.43 8.18 1fwoA6 GLY 30 HA2 -0.04 0.13 0.62 -0.51 4.01 4.21 1fwoA6 GLY 30 HA3 0.05 0.12 0.22 -0.51 4.01 3.88 1fwoA6 CYS 31 H -0.06 0.17 0.04 -0.55 8.50 8.11 1fwoA6 CYS 31 HA -0.09 0.03 0.32 -0.75 4.58 4.09 1fwoA6 CYS 31 HB2 0.05 0.03 0.18 -0.04 2.97 3.19 1fwoA6 CYS 31 HB3 0.03 0.05 0.05 -0.04 2.97 3.06 1fwoA6 SER 32 H -0.02 0.47 0.12 -0.55 8.46 8.47 1fwoA6 SER 32 HA 0.00 0.01 0.29 -0.75 4.49 4.04 1fwoA6 SER 32 HB2 -0.01 0.30 0.15 -0.04 3.95 4.35 1fwoA6 SER 32 HB3 -0.01 0.07 -0.04 -0.04 3.93 3.91 1fwoA6 PRO 33 HA 0.00 0.02 0.45 -0.51 4.44 4.41 1fwoA6 PRO 33 HB2 0.01 -0.01 -0.05 -0.04 2.28 2.19 1fwoA6 PRO 33 HB3 0.01 0.04 0.10 -0.04 2.02 2.12 1fwoA6 PRO 33 HG2 0.00 -0.00 0.07 -0.04 2.03 2.06 1fwoA6 PRO 33 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1fwoA6 PRO 33 HD2 0.01 0.09 0.20 -0.04 3.68 3.94 1fwoA6 PRO 33 HD3 0.01 0.15 0.17 -0.04 3.65 3.94 1fwoA6 VAL 34 H -0.00 0.10 0.04 -0.55 8.24 7.83 1fwoA6 VAL 34 HA -0.01 0.21 0.59 -0.75 4.13 4.16 1fwoA6 VAL 34 HB -0.02 0.14 -0.01 -0.04 2.12 2.19 1fwoA6 VAL 34 HG13 -0.01 -0.03 0.07 -0.04 0.97 0.97 1fwoA6 VAL 34 HG23 -0.02 0.01 0.05 -0.04 0.95 0.96 1fwoA6 GLU 35 H -0.00 0.27 -0.45 -0.55 8.60 7.87 1fwoA6 GLU 35 HA -0.00 0.25 0.69 -0.75 4.29 4.48 1fwoA6 GLU 35 HB2 0.00 -0.08 -0.23 -0.04 2.09 1.75 1fwoA6 GLU 35 HB3 0.00 0.02 -0.01 -0.04 1.99 1.96 1fwoA6 GLU 35 HG2 0.00 0.02 0.03 -0.04 2.34 2.35 1fwoA6 GLU 35 HG3 0.00 0.02 -0.04 -0.04 2.34 2.29