============================================================================= 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 -12.458 -8.007 -9.789 -99.200 -91.000 HIS 5 0.900 -25.861 -7.521 -17.077 -99.200 -91.000 HIS 10 0.900 -23.483 -11.291 -6.967 -99.200 -91.000 TYR 16 0.840 -12.819 -5.125 0.295 -99.200 -91.000 PHE 24 1.000 -16.998 0.572 -1.688 -99.200 -91.000 PHE 25 1.000 -18.685 8.164 -4.589 -99.200 -91.000 TYR 26 0.840 -24.288 0.123 -3.361 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i40B1 PHE 1 HA -0.02 -0.01 0.11 -0.75 4.62 3.94 3i40B1 PHE 1 HB2 -0.03 -0.01 0.02 -0.04 3.15 3.09 3i40B1 PHE 1 HB3 -0.03 -0.00 0.03 -0.04 3.06 3.02 3i40B1 PHE 1 HD2 -0.03 -0.02 -0.09 -0.04 7.28 7.10 3i40B1 PHE 1 HE2 -0.04 0.03 -0.01 -0.04 7.38 7.31 3i40B1 PHE 1 HZ -0.05 0.06 -0.11 -0.04 7.32 7.18 3i40B1 VAL 2 H -0.47 0.21 0.08 -0.55 8.24 7.51 3i40B1 VAL 2 HA -0.19 0.17 0.59 -0.75 4.13 3.94 3i40B1 VAL 2 HB -0.24 -0.01 0.08 -0.04 2.12 1.91 3i40B1 VAL 2 HG13 -0.86 0.00 -0.05 -0.04 0.97 0.02 3i40B1 VAL 2 HG23 -0.34 0.01 -0.02 -0.04 0.95 0.56 3i40B1 ASN 3 H -0.12 0.12 -0.18 -0.55 8.53 7.81 3i40B1 ASN 3 HA -0.09 0.19 0.75 -0.75 4.76 4.85 3i40B1 ASN 3 HB2 -0.06 0.00 0.15 -0.04 2.88 2.94 3i40B1 ASN 3 HB3 -0.06 0.01 0.12 -0.04 2.79 2.81 3i40B1 ASN 3 HD21 -0.09 0.00 -0.07 -0.04 7.03 6.83 3i40B1 ASN 3 HD22 -0.08 0.04 -0.04 -0.04 7.74 7.62 3i40B1 GLN 4 H -0.07 0.52 -0.16 -0.55 8.47 8.22 3i40B1 GLN 4 HA -0.07 0.06 0.42 -0.75 4.36 4.02 3i40B1 GLN 4 HB2 0.06 -0.09 0.08 -0.04 2.15 2.16 3i40B1 GLN 4 HB3 0.01 0.11 -0.22 -0.04 2.02 1.89 3i40B1 GLN 4 HG2 0.01 -0.00 -0.46 -0.04 2.40 1.90 3i40B1 GLN 4 HG3 0.05 0.06 -0.49 -0.04 2.39 1.97 3i40B1 GLN 4 HE21 0.06 -0.07 -0.06 -0.04 6.97 6.86 3i40B1 GLN 4 HE22 0.07 0.28 -0.13 -0.04 7.69 7.87 3i40B1 HIS 5 H 0.12 0.12 0.10 -0.55 8.41 8.20 3i40B1 HIS 5 HA 0.01 0.09 0.61 -0.75 4.63 4.59 3i40B1 HIS 5 HB2 0.03 -0.01 0.14 -0.04 3.26 3.38 3i40B1 HIS 5 HB3 0.02 -0.01 -0.02 -0.04 3.20 3.15 3i40B1 HIS 5 HD2 0.01 -0.00 0.05 -0.04 6.97 6.99 3i40B1 HIS 5 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 3i40B1 LEU 6 H 0.07 0.24 0.16 -0.55 8.37 8.29 3i40B1 LEU 6 HA 0.14 0.13 0.83 -0.75 4.35 4.69 3i40B1 LEU 6 HB2 0.04 0.01 0.11 -0.04 1.64 1.76 3i40B1 LEU 6 HB3 0.08 -0.08 -0.28 -0.04 1.64 1.31 3i40B1 LEU 6 HG 0.03 0.11 -0.48 -0.04 1.64 1.26 3i40B1 LEU 6 HD13 0.00 0.01 0.01 -0.04 0.93 0.92 3i40B1 LEU 6 HD23 0.10 0.08 -0.15 -0.04 0.89 0.87 3i40B1 CYS 7 H 0.03 0.24 0.10 -0.55 8.50 8.32 3i40B1 CYS 7 HA 0.05 0.25 0.98 -0.75 4.58 5.10 3i40B1 CYS 7 HB2 -0.08 -0.00 0.01 -0.04 2.97 2.85 3i40B1 CYS 7 HB3 -0.01 0.02 0.04 -0.04 2.97 2.97 3i40B1 GLY 8 H 0.06 0.22 0.15 -0.55 8.43 8.32 3i40B1 GLY 8 HA2 0.04 0.12 0.36 -0.51 4.01 4.02 3i40B1 GLY 8 HA3 -0.03 0.06 0.40 -0.51 4.01 3.93 3i40B1 SER 9 H -0.02 0.21 0.24 -0.55 8.46 8.34 3i40B1 SER 9 HA -0.04 0.06 0.33 -0.75 4.49 4.08 3i40B1 SER 9 HB2 0.03 0.05 0.08 -0.04 3.95 4.08 3i40B1 SER 9 HB3 0.02 0.02 0.14 -0.04 3.93 4.07 3i40B1 HIS 10 H 0.13 0.33 -0.17 -0.55 8.41 8.15 3i40B1 HIS 10 HA -0.01 0.10 0.45 -0.75 4.63 4.42 3i40B1 HIS 10 HB2 0.01 -0.03 0.11 -0.04 3.26 3.32 3i40B1 HIS 10 HB3 0.02 0.08 0.04 -0.04 3.20 3.30 3i40B1 HIS 10 HD2 -0.01 -0.15 -0.04 -0.04 6.97 6.73 3i40B1 HIS 10 HE1 0.01 0.02 0.02 -0.04 7.75 7.76 3i40B1 LEU 11 H 0.05 0.22 -0.66 -0.55 8.37 7.43 3i40B1 LEU 11 HA 0.01 0.12 0.36 -0.75 4.35 4.09 3i40B1 LEU 11 HB2 0.05 0.06 -0.38 -0.04 1.64 1.33 3i40B1 LEU 11 HB3 -0.02 0.07 -0.06 -0.04 1.64 1.59 3i40B1 LEU 11 HG 0.06 -0.04 -0.20 -0.04 1.64 1.42 3i40B1 LEU 11 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 3i40B1 LEU 11 HD23 0.18 0.04 0.03 -0.04 0.89 1.10 3i40B1 VAL 12 H -0.16 0.42 -0.14 -0.55 8.24 7.80 3i40B1 VAL 12 HA -0.31 0.04 0.36 -0.75 4.13 3.47 3i40B1 VAL 12 HB -0.16 0.02 0.07 -0.04 2.12 2.01 3i40B1 VAL 12 HG13 0.04 0.01 -0.14 -0.04 0.97 0.84 3i40B1 VAL 12 HG23 -0.69 0.00 -0.04 -0.04 0.95 0.18 3i40B1 GLU 13 H -0.03 0.49 -0.33 -0.55 8.60 8.18 3i40B1 GLU 13 HA 0.04 0.02 0.44 -0.75 4.29 4.03 3i40B1 GLU 13 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.12 3i40B1 GLU 13 HB3 0.00 0.11 0.17 -0.04 1.99 2.24 3i40B1 GLU 13 HG2 -0.01 0.04 -0.31 -0.04 2.34 2.02 3i40B1 GLU 13 HG3 0.02 -0.05 -0.02 -0.04 2.34 2.25 3i40B1 ALA 14 H 0.01 0.43 -0.23 -0.55 8.40 8.06 3i40B1 ALA 14 HA 0.23 0.03 0.45 -0.75 4.34 4.29 3i40B1 ALA 14 HB3 0.06 0.04 0.08 -0.04 1.41 1.55 3i40B1 LEU 15 H -0.20 0.57 -0.12 -0.55 8.37 8.07 3i40B1 LEU 15 HA -0.26 0.02 0.43 -0.75 4.35 3.78 3i40B1 LEU 15 HB2 -0.92 0.07 0.10 -0.04 1.64 0.86 3i40B1 LEU 15 HB3 -1.63 -0.04 -0.10 -0.04 1.64 -0.18 3i40B1 LEU 15 HG -0.22 0.06 0.02 -0.04 1.64 1.45 3i40B1 LEU 15 HD13 -0.11 -0.03 -0.13 -0.04 0.93 0.63 3i40B1 LEU 15 HD23 -0.20 -0.01 -0.00 -0.04 0.89 0.64 3i40B1 TYR 16 H -0.18 0.53 -0.26 -0.55 8.29 7.84 3i40B1 TYR 16 HA 0.19 0.00 0.38 -0.75 4.56 4.37 3i40B1 TYR 16 HB2 0.18 -0.03 0.08 -0.04 3.06 3.25 3i40B1 TYR 16 HB3 -0.02 0.15 0.19 -0.04 2.98 3.26 3i40B1 TYR 16 HD2 0.09 0.02 -0.02 -0.04 7.15 7.20 3i40B1 TYR 16 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.77 3i40B1 LEU 17 H 0.04 0.53 -0.13 -0.55 8.37 8.26 3i40B1 LEU 17 HA -0.30 0.00 0.42 -0.75 4.35 3.71 3i40B1 LEU 17 HB2 0.09 0.08 0.15 -0.04 1.64 1.92 3i40B1 LEU 17 HB3 -0.10 -0.04 -0.01 -0.04 1.64 1.45 3i40B1 LEU 17 HG 0.03 0.15 0.06 -0.04 1.64 1.84 3i40B1 LEU 17 HD13 -0.50 -0.02 -0.05 -0.04 0.93 0.32 3i40B1 LEU 17 HD23 -0.14 -0.02 -0.00 -0.04 0.89 0.69 3i40B1 VAL 18 H 0.02 0.60 -0.13 -0.55 8.24 8.18 3i40B1 VAL 18 HA 0.05 0.02 0.44 -0.75 4.13 3.89 3i40B1 VAL 18 HB -0.04 0.07 0.14 -0.04 2.12 2.24 3i40B1 VAL 18 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.76 3i40B1 VAL 18 HG23 0.01 -0.01 0.01 -0.04 0.95 0.92 3i40B1 CYS 19 H -0.03 0.57 -0.12 -0.55 8.50 8.36 3i40B1 CYS 19 HA 0.02 0.06 0.36 -0.75 4.58 4.26 3i40B1 CYS 19 HB2 0.19 0.05 -0.05 -0.04 2.97 3.12 3i40B1 CYS 19 HB3 0.13 0.14 -0.00 -0.04 2.97 3.20 3i40B1 GLY 20 H -0.09 0.37 -0.24 -0.55 8.43 7.93 3i40B1 GLY 20 HA2 -0.14 0.08 0.32 -0.51 4.01 3.76 3i40B1 GLY 20 HA3 -0.04 -0.02 0.31 -0.51 4.01 3.74 3i40B1 GLU 21 H -0.00 0.13 0.21 -0.55 8.60 8.38 3i40B1 GLU 21 HA 0.03 0.10 0.37 -0.75 4.29 4.04 3i40B1 GLU 21 HB2 0.02 0.01 0.15 -0.04 2.09 2.22 3i40B1 GLU 21 HB3 0.01 -0.03 0.12 -0.04 1.99 2.05 3i40B1 GLU 21 HG2 0.01 -0.02 0.09 -0.04 2.34 2.38 3i40B1 GLU 21 HG3 0.02 0.05 -0.15 -0.04 2.34 2.22 3i40B1 ARG 22 H 0.03 0.36 -0.22 -0.55 8.46 8.08 3i40B1 ARG 22 HA 0.04 -0.01 0.59 -0.75 4.34 4.21 3i40B1 ARG 22 HB2 0.06 0.34 0.18 -0.04 1.90 2.43 3i40B1 ARG 22 HB3 0.07 -0.02 0.02 -0.04 1.80 1.83 3i40B1 ARG 22 HG2 0.04 -0.06 0.06 -0.04 1.67 1.66 3i40B1 ARG 22 HG3 0.03 -0.08 0.06 -0.04 1.67 1.64 3i40B1 ARG 22 HD2 0.04 -0.01 0.03 -0.04 3.22 3.25 3i40B1 ARG 22 HD3 0.03 -0.08 0.03 -0.04 3.22 3.16 3i40B1 GLY 23 H 0.10 0.36 -0.36 -0.55 8.43 7.99 3i40B1 GLY 23 HA2 0.14 0.01 0.24 -0.51 4.01 3.89 3i40B1 GLY 23 HA3 0.03 0.06 0.52 -0.51 4.01 4.12 3i40B1 PHE 24 H -0.27 0.23 0.16 -0.55 8.34 7.91 3i40B1 PHE 24 HA 0.04 0.15 0.59 -0.75 4.62 4.65 3i40B1 PHE 24 HB2 -0.11 -0.02 0.03 -0.04 3.15 3.01 3i40B1 PHE 24 HB3 -0.01 0.16 -0.33 -0.04 3.06 2.83 3i40B1 PHE 24 HD2 0.06 0.03 -0.48 -0.04 7.28 6.85 3i40B1 PHE 24 HE2 0.12 -0.03 -0.12 -0.04 7.38 7.31 3i40B1 PHE 24 HZ 0.02 -0.01 -0.06 -0.04 7.32 7.23 3i40B1 PHE 25 H -0.23 0.23 0.14 -0.55 8.34 7.93 3i40B1 PHE 25 HA 0.07 0.18 0.80 -0.75 4.62 4.90 3i40B1 PHE 25 HB2 0.07 -0.01 -0.02 -0.04 3.15 3.14 3i40B1 PHE 25 HB3 0.04 0.07 0.01 -0.04 3.06 3.14 3i40B1 PHE 25 HD2 0.06 -0.01 -0.14 -0.04 7.28 7.15 3i40B1 PHE 25 HE2 0.05 0.02 -0.01 -0.04 7.38 7.40 3i40B1 PHE 25 HZ 0.04 0.02 0.00 -0.04 7.32 7.34 3i40B1 TYR 26 H 0.34 0.24 0.06 -0.55 8.29 8.38 3i40B1 TYR 26 HA 0.13 0.17 0.86 -0.75 4.56 4.96 3i40B1 TYR 26 HB2 0.38 0.04 -0.09 -0.04 3.06 3.35 3i40B1 TYR 26 HB3 0.20 0.01 0.13 -0.04 2.98 3.29 3i40B1 TYR 26 HD2 0.08 0.04 -0.04 -0.04 7.15 7.19 3i40B1 TYR 26 HE2 0.04 0.01 -0.05 -0.04 6.85 6.81 3i40B1 THR 27 H -0.09 0.26 -0.03 -0.55 8.28 7.88 3i40B1 THR 27 HA -0.14 0.21 0.94 -0.75 4.39 4.65 3i40B1 THR 27 HB 0.01 -0.12 0.07 -0.04 4.32 4.23 3i40B1 THR 27 HG23 0.17 0.02 -0.26 -0.04 1.22 1.11 3i40B1 PRO 28 HA -0.20 0.12 0.34 -0.51 4.44 4.19 3i40B1 PRO 28 HB2 -0.09 0.06 -0.06 -0.04 2.28 2.15 3i40B1 PRO 28 HB3 -0.13 0.01 0.08 -0.04 2.02 1.93 3i40B1 PRO 28 HG2 -0.12 0.06 0.04 -0.04 2.03 1.96 3i40B1 PRO 28 HG3 -1.00 0.02 -0.02 -0.04 2.03 0.99 3i40B1 PRO 28 HD2 -0.18 0.06 0.17 -0.04 3.68 3.68 3i40B1 PRO 28 HD3 -0.53 0.35 -0.07 -0.04 3.65 3.35 3i40B1 LYS 29 H -0.09 0.02 -0.17 -0.55 8.42 7.63 3i40B1 LYS 29 HA -0.03 0.21 0.80 -0.75 4.32 4.55 3i40B1 LYS 29 HB2 -0.03 -0.05 0.08 -0.04 1.87 1.83 3i40B1 LYS 29 HB3 -0.02 0.05 -0.08 -0.04 1.79 1.70 3i40B1 LYS 29 HG2 -0.01 0.01 -0.00 -0.04 1.46 1.42 3i40B1 LYS 29 HG3 -0.01 0.05 0.05 -0.04 1.46 1.51 3i40B1 LYS 29 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 3i40B1 LYS 29 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.63 3i40B1 LYS 29 HE2 -0.03 -0.02 -0.63 -0.04 2.99 2.26 3i40B1 LYS 29 HE3 -0.01 -0.03 -0.13 -0.04 2.99 2.78 3i40B1 ALA 30 H -0.03 -0.02 -0.18 -0.55 8.40 7.62 3i40B1 ALA 30 HA -0.00 0.13 0.29 -0.75 4.34 4.01 3i40B1 ALA 30 HB3 0.01 0.01 0.04 -0.04 1.41 1.43