============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 1 1.000 9.900 -2.392 -8.474 -99.200 -91.000 HIS 5 0.900 2.579 6.758 -15.377 -99.200 -91.000 HIS 10 0.900 0.059 4.653 -13.665 -99.200 -91.000 TYR 16 0.840 -0.589 -8.036 -11.448 -99.200 -91.000 PHE 24 1.000 -3.174 -6.585 -6.281 -99.200 -91.000 PHE 25 1.000 -9.805 -6.103 -8.628 -99.200 -91.000 TYR 26 0.840 -4.339 -0.819 -5.934 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sf1B1 PHE 1 HA 0.00 -0.07 0.18 -0.75 4.62 3.99 1sf1B1 PHE 1 HB2 0.02 -0.05 0.07 -0.04 3.15 3.16 1sf1B1 PHE 1 HB3 0.02 -0.02 -0.06 -0.04 3.06 2.96 1sf1B1 PHE 1 HD2 0.01 -0.01 0.03 -0.04 7.28 7.27 1sf1B1 PHE 1 HE2 0.01 0.03 0.01 -0.04 7.38 7.39 1sf1B1 PHE 1 HZ 0.02 0.03 -0.01 -0.04 7.32 7.32 1sf1B1 VAL 2 H 0.06 0.16 -0.03 -0.55 8.24 7.88 1sf1B1 VAL 2 HA 0.06 0.16 0.86 -0.75 4.13 4.45 1sf1B1 VAL 2 HB 0.01 0.00 0.20 -0.04 2.12 2.29 1sf1B1 VAL 2 HG13 0.02 -0.03 -0.01 -0.04 0.97 0.91 1sf1B1 VAL 2 HG23 0.00 0.04 -0.20 -0.04 0.95 0.75 1sf1B1 ASN 3 H 0.05 0.25 -0.15 -0.55 8.53 8.13 1sf1B1 ASN 3 HA -0.01 0.21 0.82 -0.75 4.76 5.03 1sf1B1 ASN 3 HB2 -0.04 0.04 0.08 -0.04 2.88 2.92 1sf1B1 ASN 3 HB3 -0.04 0.03 0.10 -0.04 2.79 2.84 1sf1B1 ASN 3 HD21 0.06 0.05 -0.09 -0.04 7.03 7.01 1sf1B1 ASN 3 HD22 0.15 0.01 -0.13 -0.04 7.74 7.72 1sf1B1 GLN 4 H -0.00 0.14 -0.40 -0.55 8.47 7.66 1sf1B1 GLN 4 HA 0.02 -0.05 0.29 -0.75 4.36 3.87 1sf1B1 GLN 4 HB2 -0.07 -0.01 -0.32 -0.04 2.15 1.72 1sf1B1 GLN 4 HB3 -0.06 0.03 0.20 -0.04 2.02 2.15 1sf1B1 GLN 4 HG2 -0.01 0.01 0.01 -0.04 2.40 2.37 1sf1B1 GLN 4 HG3 0.01 -0.02 0.03 -0.04 2.39 2.37 1sf1B1 GLN 4 HE21 0.01 -0.04 0.02 -0.04 6.97 6.91 1sf1B1 GLN 4 HE22 -0.00 0.04 -0.00 -0.04 7.69 7.68 1sf1B1 HIS 5 H 0.07 0.02 -0.21 -0.55 8.41 7.75 1sf1B1 HIS 5 HA -0.09 0.03 0.40 -0.75 4.63 4.21 1sf1B1 HIS 5 HB2 -0.24 0.07 -0.50 -0.04 3.26 2.55 1sf1B1 HIS 5 HB3 -0.72 -0.08 0.01 -0.04 3.20 2.37 1sf1B1 HIS 5 HD2 -0.09 -0.11 0.16 -0.04 6.97 6.88 1sf1B1 HIS 5 HE1 0.01 -0.06 0.04 -0.04 7.75 7.70 1sf1B1 LEU 6 H 0.10 0.17 0.12 -0.55 8.37 8.22 1sf1B1 LEU 6 HA 0.09 0.13 0.92 -0.75 4.35 4.74 1sf1B1 LEU 6 HB2 0.05 0.02 0.09 -0.04 1.64 1.75 1sf1B1 LEU 6 HB3 0.02 -0.01 0.04 -0.04 1.64 1.65 1sf1B1 LEU 6 HG 0.03 0.04 -0.01 -0.04 1.64 1.65 1sf1B1 LEU 6 HD13 0.04 0.05 -0.06 -0.04 0.93 0.92 1sf1B1 LEU 6 HD23 0.05 -0.03 -0.16 -0.04 0.89 0.71 1sf1B1 CYS 7 H 0.03 0.07 0.15 -0.55 8.50 8.20 1sf1B1 CYS 7 HA -0.03 -0.06 0.38 -0.75 4.58 4.12 1sf1B1 CYS 7 HB2 0.00 0.15 -0.39 -0.04 2.97 2.68 1sf1B1 CYS 7 HB3 -0.02 -0.03 0.17 -0.04 2.97 3.05 1sf1B1 GLY 8 H -0.04 0.14 0.17 -0.55 8.43 8.16 1sf1B1 GLY 8 HA2 -0.14 0.06 0.37 -0.51 4.01 3.78 1sf1B1 GLY 8 HA3 -0.38 0.20 0.48 -0.51 4.01 3.80 1sf1B1 SER 9 H 0.00 0.09 0.03 -0.55 8.46 8.04 1sf1B1 SER 9 HA 0.10 -0.00 0.27 -0.75 4.49 4.11 1sf1B1 SER 9 HB2 -0.10 0.26 -0.18 -0.04 3.95 3.89 1sf1B1 SER 9 HB3 0.04 -0.01 0.17 -0.04 3.93 4.10 1sf1B1 HIS 10 H -0.05 -0.09 -1.14 -0.55 8.41 6.59 1sf1B1 HIS 10 HA 0.09 0.19 0.69 -0.75 4.63 4.84 1sf1B1 HIS 10 HB2 0.01 -0.11 -0.27 -0.04 3.26 2.85 1sf1B1 HIS 10 HB3 0.08 0.14 -0.13 -0.04 3.20 3.24 1sf1B1 HIS 10 HD2 0.08 -0.06 -0.13 -0.04 6.97 6.82 1sf1B1 HIS 10 HE1 -0.75 -0.08 0.02 -0.04 7.75 6.90 1sf1B1 LEU 11 H 0.11 -0.00 -0.04 -0.55 8.37 7.89 1sf1B1 LEU 11 HA 0.05 0.15 0.34 -0.75 4.35 4.14 1sf1B1 LEU 11 HB2 -0.29 -0.00 -0.01 -0.04 1.64 1.29 1sf1B1 LEU 11 HB3 -0.18 0.10 0.06 -0.04 1.64 1.58 1sf1B1 LEU 11 HG -0.06 -0.18 0.20 -0.04 1.64 1.56 1sf1B1 LEU 11 HD13 -0.26 0.04 0.06 -0.04 0.93 0.74 1sf1B1 LEU 11 HD23 0.01 0.07 0.09 -0.04 0.89 1.02 1sf1B1 VAL 12 H 0.27 -0.06 -0.80 -0.55 8.24 7.10 1sf1B1 VAL 12 HA 0.32 0.10 0.32 -0.75 4.13 4.11 1sf1B1 VAL 12 HB 0.24 -0.13 -0.11 -0.04 2.12 2.08 1sf1B1 VAL 12 HG13 0.20 0.01 -0.16 -0.04 0.97 0.98 1sf1B1 VAL 12 HG23 0.12 0.02 0.01 -0.04 0.95 1.06 1sf1B1 GLU 13 H 0.18 0.28 -0.23 -0.55 8.60 8.28 1sf1B1 GLU 13 HA 0.24 0.03 0.36 -0.75 4.29 4.17 1sf1B1 GLU 13 HB2 0.13 0.20 0.23 -0.04 2.09 2.62 1sf1B1 GLU 13 HB3 0.02 -0.00 0.07 -0.04 1.99 2.03 1sf1B1 GLU 13 HG2 0.11 -0.04 0.06 -0.04 2.34 2.43 1sf1B1 GLU 13 HG3 0.14 0.07 0.10 -0.04 2.34 2.61 1sf1B1 ALA 14 H 0.00 0.29 -0.06 -0.55 8.40 8.09 1sf1B1 ALA 14 HA -0.50 0.03 0.34 -0.75 4.34 3.45 1sf1B1 ALA 14 HB3 0.07 0.03 0.08 -0.04 1.41 1.54 1sf1B1 LEU 15 H 0.02 0.23 -1.01 -0.55 8.37 7.06 1sf1B1 LEU 15 HA -0.07 0.05 0.76 -0.75 4.35 4.34 1sf1B1 LEU 15 HB2 -0.06 0.20 0.12 -0.04 1.64 1.86 1sf1B1 LEU 15 HB3 -0.16 0.01 0.11 -0.04 1.64 1.56 1sf1B1 LEU 15 HG -0.27 -0.09 0.17 -0.04 1.64 1.41 1sf1B1 LEU 15 HD13 -0.15 -0.01 -0.02 -0.04 0.93 0.71 1sf1B1 LEU 15 HD23 -1.27 -0.02 -0.06 -0.04 0.89 -0.50 1sf1B1 TYR 16 H 0.10 0.86 0.16 -0.55 8.29 8.86 1sf1B1 TYR 16 HA 0.12 -0.11 0.58 -0.75 4.56 4.39 1sf1B1 TYR 16 HB2 0.05 0.14 0.23 -0.04 3.06 3.44 1sf1B1 TYR 16 HB3 0.03 -0.03 0.06 -0.04 2.98 2.99 1sf1B1 TYR 16 HD2 0.11 -0.07 0.05 -0.04 7.15 7.19 1sf1B1 TYR 16 HE2 0.07 -0.05 0.04 -0.04 6.85 6.87 1sf1B1 LEU 17 H 0.03 0.19 -0.55 -0.55 8.37 7.50 1sf1B1 LEU 17 HA 0.06 0.18 0.81 -0.75 4.35 4.65 1sf1B1 LEU 17 HB2 -0.10 0.02 -0.02 -0.04 1.64 1.51 1sf1B1 LEU 17 HB3 0.03 0.03 -0.06 -0.04 1.64 1.59 1sf1B1 LEU 17 HG 0.03 0.01 0.05 -0.04 1.64 1.69 1sf1B1 LEU 17 HD13 0.00 0.04 -0.17 -0.04 0.93 0.76 1sf1B1 LEU 17 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1sf1B1 VAL 18 H 0.01 0.02 -0.15 -0.55 8.24 7.57 1sf1B1 VAL 18 HA 0.04 0.14 0.64 -0.75 4.13 4.20 1sf1B1 VAL 18 HB 0.05 0.06 0.13 -0.04 2.12 2.33 1sf1B1 VAL 18 HG13 -0.07 0.01 0.18 -0.04 0.97 1.04 1sf1B1 VAL 18 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.83 1sf1B1 CYS 19 H -0.06 0.28 0.06 -0.55 8.50 8.24 1sf1B1 CYS 19 HA -0.03 0.13 0.64 -0.75 4.58 4.58 1sf1B1 CYS 19 HB2 -0.19 -0.05 0.03 -0.04 2.97 2.72 1sf1B1 CYS 19 HB3 -0.17 -0.03 0.08 -0.04 2.97 2.80 1sf1B1 GLY 20 H 0.08 0.02 -0.10 -0.55 8.43 7.88 1sf1B1 GLY 20 HA2 0.14 0.07 0.26 -0.51 4.01 3.97 1sf1B1 GLY 20 HA3 0.08 0.19 0.72 -0.51 4.01 4.48 1sf1B1 GLU 21 H 0.40 0.06 0.10 -0.55 8.60 8.61 1sf1B1 GLU 21 HA 0.41 -0.10 0.40 -0.75 4.29 4.25 1sf1B1 GLU 21 HB2 0.13 0.05 -0.49 -0.04 2.09 1.73 1sf1B1 GLU 21 HB3 0.11 0.04 0.02 -0.04 1.99 2.12 1sf1B1 GLU 21 HG2 0.21 -0.09 0.07 -0.04 2.34 2.48 1sf1B1 GLU 21 HG3 0.13 0.01 -0.01 -0.04 2.34 2.43 1sf1B1 ARG 22 H 0.06 0.03 0.07 -0.55 8.46 8.07 1sf1B1 ARG 22 HA 0.04 0.09 0.32 -0.75 4.34 4.04 1sf1B1 ARG 22 HB2 0.28 0.10 -0.67 -0.04 1.90 1.57 1sf1B1 ARG 22 HB3 0.40 -0.11 -0.21 -0.04 1.80 1.84 1sf1B1 ARG 22 HG2 0.06 0.13 0.15 -0.04 1.67 1.96 1sf1B1 ARG 22 HG3 0.07 -0.01 -0.02 -0.04 1.67 1.66 1sf1B1 ARG 22 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.19 1sf1B1 ARG 22 HD3 0.03 -0.12 -0.03 -0.04 3.22 3.06 1sf1B1 GLY 23 H -0.73 0.11 0.01 -0.55 8.43 7.28 1sf1B1 GLY 23 HA2 -0.82 0.03 0.31 -0.51 4.01 3.01 1sf1B1 GLY 23 HA3 -0.82 0.19 0.86 -0.51 4.01 3.74 1sf1B1 PHE 24 H -0.57 0.23 -0.08 -0.55 8.34 7.38 1sf1B1 PHE 24 HA -0.38 0.00 0.37 -0.75 4.62 3.85 1sf1B1 PHE 24 HB2 -0.20 -0.04 0.09 -0.04 3.15 2.95 1sf1B1 PHE 24 HB3 -0.18 0.05 -0.02 -0.04 3.06 2.87 1sf1B1 PHE 24 HD2 -0.36 -0.02 -0.14 -0.04 7.28 6.72 1sf1B1 PHE 24 HE2 -0.26 -0.04 -0.17 -0.04 7.38 6.88 1sf1B1 PHE 24 HZ -0.70 -0.01 -0.10 -0.04 7.32 6.47 1sf1B1 PHE 25 H -0.55 0.14 -0.03 -0.55 8.34 7.36 1sf1B1 PHE 25 HA -0.51 0.19 0.61 -0.75 4.62 4.16 1sf1B1 PHE 25 HB2 -0.13 0.02 -0.01 -0.04 3.15 3.00 1sf1B1 PHE 25 HB3 -0.16 0.02 0.10 -0.04 3.06 2.98 1sf1B1 PHE 25 HD2 -0.23 0.07 -0.11 -0.04 7.28 6.97 1sf1B1 PHE 25 HE2 -0.20 0.02 -0.05 -0.04 7.38 7.12 1sf1B1 PHE 25 HZ -0.16 0.02 -0.03 -0.04 7.32 7.12 1sf1B1 TYR 26 H -0.26 0.03 -0.62 -0.55 8.29 6.90 1sf1B1 TYR 26 HA 0.06 -0.00 0.26 -0.75 4.56 4.12 1sf1B1 TYR 26 HB2 0.06 0.10 0.07 -0.04 3.06 3.25 1sf1B1 TYR 26 HB3 0.05 -0.02 0.12 -0.04 2.98 3.08 1sf1B1 TYR 26 HD2 0.07 -0.03 -0.05 -0.04 7.15 7.09 1sf1B1 TYR 26 HE2 0.07 -0.11 -0.07 -0.04 6.85 6.70 1sf1B1 THR 27 H 0.10 0.09 -0.12 -0.55 8.28 7.80 1sf1B1 THR 27 HA 0.08 0.08 0.53 -0.75 4.39 4.33 1sf1B1 THR 27 HB 0.06 0.09 -0.00 -0.04 4.32 4.43 1sf1B1 THR 27 HG23 0.07 0.01 0.08 -0.04 1.22 1.34 1sf1B1 PRO 28 HA 0.03 0.10 0.48 -0.51 4.44 4.55 1sf1B1 PRO 28 HB2 0.02 -0.19 0.08 -0.04 2.28 2.16 1sf1B1 PRO 28 HB3 0.03 0.07 0.11 -0.04 2.02 2.18 1sf1B1 PRO 28 HG2 0.02 0.05 -0.01 -0.04 2.03 2.06 1sf1B1 PRO 28 HG3 0.03 0.07 0.06 -0.04 2.03 2.14 1sf1B1 PRO 28 HD2 0.04 0.16 0.18 -0.04 3.68 4.02 1sf1B1 PRO 28 HD3 0.05 0.16 0.18 -0.04 3.65 4.00 1sf1B1 LYS 29 H 0.02 0.06 0.17 -0.55 8.42 8.12 1sf1B1 LYS 29 HA 0.03 0.26 0.84 -0.75 4.32 4.69 1sf1B1 LYS 29 HB2 0.02 -0.01 0.01 -0.04 1.87 1.85 1sf1B1 LYS 29 HB3 0.01 -0.01 0.00 -0.04 1.79 1.76 1sf1B1 LYS 29 HG2 0.02 0.04 0.16 -0.04 1.46 1.64 1sf1B1 LYS 29 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 1sf1B1 LYS 29 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 1sf1B1 LYS 29 HD3 0.01 0.01 0.01 -0.04 1.68 1.68 1sf1B1 LYS 29 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1sf1B1 LYS 29 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1sf1B1 THR 30 H 0.02 -0.08 -0.01 -0.55 8.28 7.65 1sf1B1 THR 30 HA 0.01 0.28 0.69 -0.75 4.39 4.62 1sf1B1 THR 30 HB 0.01 0.05 0.06 -0.04 4.32 4.40 1sf1B1 THR 30 HG23 0.01 0.00 -0.10 -0.04 1.22 1.09