============================================================================= 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 4.378 -9.696 -1.576 -99.200 -91.000 HIS 5 0.900 11.292 4.189 0.625 -99.200 -91.000 HIS 10 0.900 4.034 5.822 -7.634 -99.200 -91.000 HIS 16 0.900 -3.249 -4.185 -7.611 -99.200 -91.000 PHE 24 1.000 -7.027 -1.369 -3.753 -99.200 -91.000 PHE 25 1.000 -10.803 -0.139 3.658 -99.200 -91.000 TYR 26 0.840 -3.879 4.514 -1.227 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hlsB1 PHE 1 HA -0.03 -0.02 0.12 -0.75 4.62 3.94 1hlsB1 PHE 1 HB2 -0.03 0.00 -0.01 -0.04 3.15 3.08 1hlsB1 PHE 1 HB3 -0.03 -0.02 -0.09 -0.04 3.06 2.88 1hlsB1 PHE 1 HD2 -0.03 -0.06 0.04 -0.04 7.28 7.18 1hlsB1 PHE 1 HE2 -0.05 0.01 0.00 -0.04 7.38 7.30 1hlsB1 PHE 1 HZ -0.06 0.04 -0.02 -0.04 7.32 7.23 1hlsB1 VAL 2 H 0.40 0.14 0.02 -0.55 8.24 8.24 1hlsB1 VAL 2 HA 0.06 0.20 0.90 -0.75 4.13 4.53 1hlsB1 VAL 2 HB 0.06 -0.02 0.17 -0.04 2.12 2.30 1hlsB1 VAL 2 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 1hlsB1 VAL 2 HG23 0.09 0.04 -0.16 -0.04 0.95 0.87 1hlsB1 ASN 3 H 0.01 0.26 -0.05 -0.55 8.53 8.21 1hlsB1 ASN 3 HA -0.05 0.17 0.76 -0.75 4.76 4.88 1hlsB1 ASN 3 HB2 -0.04 -0.00 0.11 -0.04 2.88 2.91 1hlsB1 ASN 3 HB3 -0.02 0.02 -0.01 -0.04 2.79 2.75 1hlsB1 ASN 3 HD21 -0.00 0.00 0.01 -0.04 7.03 7.00 1hlsB1 ASN 3 HD22 -0.00 0.00 0.03 -0.04 7.74 7.72 1hlsB1 GLN 4 H -0.06 0.32 -0.15 -0.55 8.47 8.03 1hlsB1 GLN 4 HA -0.24 0.20 0.82 -0.75 4.36 4.39 1hlsB1 GLN 4 HB2 -0.04 0.06 -0.09 -0.04 2.15 2.04 1hlsB1 GLN 4 HB3 -0.09 -0.07 0.12 -0.04 2.02 1.94 1hlsB1 GLN 4 HG2 -0.05 -0.14 -0.91 -0.04 2.40 1.25 1hlsB1 GLN 4 HG3 -0.03 0.01 -0.18 -0.04 2.39 2.15 1hlsB1 GLN 4 HE21 -0.03 -0.01 -0.11 -0.04 6.97 6.78 1hlsB1 GLN 4 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.58 1hlsB1 HIS 5 H -0.15 0.12 0.11 -0.55 8.41 7.94 1hlsB1 HIS 5 HA 0.02 0.14 0.64 -0.75 4.63 4.68 1hlsB1 HIS 5 HB2 0.03 -0.02 0.11 -0.04 3.26 3.35 1hlsB1 HIS 5 HB3 0.03 -0.00 -0.03 -0.04 3.20 3.15 1hlsB1 HIS 5 HD2 0.02 -0.00 0.02 -0.04 6.97 6.96 1hlsB1 HIS 5 HE1 0.01 0.03 -0.06 -0.04 7.75 7.68 1hlsB1 LEU 6 H 0.13 0.21 0.06 -0.55 8.37 8.22 1hlsB1 LEU 6 HA 0.14 0.17 0.81 -0.75 4.35 4.72 1hlsB1 LEU 6 HB2 0.06 0.01 0.15 -0.04 1.64 1.82 1hlsB1 LEU 6 HB3 0.05 -0.10 -0.24 -0.04 1.64 1.31 1hlsB1 LEU 6 HG 0.04 0.02 -0.45 -0.04 1.64 1.21 1hlsB1 LEU 6 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.88 1hlsB1 LEU 6 HD23 0.03 -0.01 -0.23 -0.04 0.89 0.64 1hlsB1 CYS 7 H 0.13 0.25 -0.00 -0.55 8.50 8.33 1hlsB1 CYS 7 HA 0.02 0.22 0.91 -0.75 4.58 4.97 1hlsB1 CYS 7 HB2 -0.04 0.01 0.00 -0.04 2.97 2.90 1hlsB1 CYS 7 HB3 -0.02 0.03 0.06 -0.04 2.97 3.00 1hlsB1 GLY 8 H -0.02 0.18 0.16 -0.55 8.43 8.20 1hlsB1 GLY 8 HA2 -0.03 0.07 0.36 -0.51 4.01 3.90 1hlsB1 GLY 8 HA3 -0.23 0.09 0.58 -0.51 4.01 3.94 1hlsB1 SER 9 H -0.12 0.23 0.21 -0.55 8.46 8.24 1hlsB1 SER 9 HA 0.03 0.12 0.59 -0.75 4.49 4.47 1hlsB1 SER 9 HB2 0.07 0.05 0.00 -0.04 3.95 4.03 1hlsB1 SER 9 HB3 0.05 0.06 0.11 -0.04 3.93 4.11 1hlsB1 HIS 10 H -0.21 0.29 -0.28 -0.55 8.41 7.67 1hlsB1 HIS 10 HA -0.03 0.08 0.34 -0.75 4.63 4.27 1hlsB1 HIS 10 HB2 0.02 -0.09 -0.01 -0.04 3.26 3.13 1hlsB1 HIS 10 HB3 0.00 0.07 0.07 -0.04 3.20 3.30 1hlsB1 HIS 10 HD2 0.03 -0.04 0.09 -0.04 6.97 7.00 1hlsB1 HIS 10 HE1 0.01 -0.00 0.04 -0.04 7.75 7.75 1hlsB1 LEU 11 H 0.02 0.21 -0.73 -0.55 8.37 7.32 1hlsB1 LEU 11 HA -0.03 0.11 0.39 -0.75 4.35 4.07 1hlsB1 LEU 11 HB2 0.08 0.09 -0.09 -0.04 1.64 1.68 1hlsB1 LEU 11 HB3 -0.14 -0.00 -0.12 -0.04 1.64 1.34 1hlsB1 LEU 11 HG 0.01 -0.02 0.05 -0.04 1.64 1.64 1hlsB1 LEU 11 HD13 0.11 0.06 0.07 -0.04 0.93 1.13 1hlsB1 LEU 11 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.84 1hlsB1 VAL 12 H -0.30 0.22 -0.32 -0.55 8.24 7.29 1hlsB1 VAL 12 HA -0.44 0.03 0.42 -0.75 4.13 3.38 1hlsB1 VAL 12 HB -0.13 0.20 0.17 -0.04 2.12 2.31 1hlsB1 VAL 12 HG13 0.15 -0.01 0.01 -0.04 0.97 1.07 1hlsB1 VAL 12 HG23 -0.71 -0.01 0.05 -0.04 0.95 0.24 1hlsB1 GLU 13 H -0.08 0.36 -0.46 -0.55 8.60 7.86 1hlsB1 GLU 13 HA -0.17 0.04 0.41 -0.75 4.29 3.82 1hlsB1 GLU 13 HB2 -0.01 0.26 0.15 -0.04 2.09 2.45 1hlsB1 GLU 13 HB3 0.01 -0.01 0.02 -0.04 1.99 1.97 1hlsB1 GLU 13 HG2 -0.06 0.00 0.03 -0.04 2.34 2.27 1hlsB1 GLU 13 HG3 -0.08 -0.04 -0.02 -0.04 2.34 2.16 1hlsB1 ALA 14 H -0.08 0.32 -0.45 -0.55 8.40 7.64 1hlsB1 ALA 14 HA -0.03 0.14 0.79 -0.75 4.34 4.49 1hlsB1 ALA 14 HB3 -0.07 0.02 0.07 -0.04 1.41 1.38 1hlsB1 LEU 15 H -0.25 0.25 -0.15 -0.55 8.37 7.68 1hlsB1 LEU 15 HA -0.29 0.10 0.53 -0.75 4.35 3.94 1hlsB1 LEU 15 HB2 -0.64 -0.02 0.17 -0.04 1.64 1.11 1hlsB1 LEU 15 HB3 -0.58 -0.01 -0.08 -0.04 1.64 0.93 1hlsB1 LEU 15 HG -0.22 0.23 -0.10 -0.04 1.64 1.51 1hlsB1 LEU 15 HD13 0.07 -0.02 -0.13 -0.04 0.93 0.81 1hlsB1 LEU 15 HD23 -0.10 0.01 -0.06 -0.04 0.89 0.70 1hlsB1 HIS 16 H -0.53 0.50 -0.03 -0.55 8.41 7.80 1hlsB1 HIS 16 HA -0.72 0.08 0.33 -0.75 4.63 3.56 1hlsB1 HIS 16 HB2 0.17 0.07 0.04 -0.04 3.26 3.50 1hlsB1 HIS 16 HB3 -0.29 0.02 0.11 -0.04 3.20 2.99 1hlsB1 HIS 16 HD2 0.03 0.00 -0.11 -0.04 6.97 6.85 1hlsB1 HIS 16 HE1 -0.05 0.08 0.14 -0.04 7.75 7.88 1hlsB1 LEU 17 H -0.55 0.15 -0.50 -0.55 8.37 6.92 1hlsB1 LEU 17 HA -0.52 0.05 0.40 -0.75 4.35 3.53 1hlsB1 LEU 17 HB2 -0.38 0.10 0.12 -0.04 1.64 1.44 1hlsB1 LEU 17 HB3 -0.15 0.09 0.05 -0.04 1.64 1.59 1hlsB1 LEU 17 HG -0.03 0.01 -0.11 -0.04 1.64 1.46 1hlsB1 LEU 17 HD13 -0.16 -0.01 0.06 -0.04 0.93 0.78 1hlsB1 LEU 17 HD23 0.09 0.00 0.01 -0.04 0.89 0.95 1hlsB1 VAL 18 H -0.22 0.28 -0.38 -0.55 8.24 7.37 1hlsB1 VAL 18 HA -0.04 0.04 0.44 -0.75 4.13 3.82 1hlsB1 VAL 18 HB -0.15 0.10 0.07 -0.04 2.12 2.10 1hlsB1 VAL 18 HG13 -0.06 -0.02 0.02 -0.04 0.97 0.87 1hlsB1 VAL 18 HG23 -0.15 0.07 0.08 -0.04 0.95 0.92 1hlsB1 CYS 19 H -0.16 0.23 -0.55 -0.55 8.50 7.47 1hlsB1 CYS 19 HA -0.01 0.15 0.76 -0.75 4.58 4.73 1hlsB1 CYS 19 HB2 0.11 -0.02 -0.23 -0.04 2.97 2.79 1hlsB1 CYS 19 HB3 0.07 0.04 -0.05 -0.04 2.97 2.99 1hlsB1 GLY 20 H -0.10 0.19 -0.40 -0.55 8.43 7.58 1hlsB1 GLY 20 HA2 -0.07 0.03 0.35 -0.51 4.01 3.81 1hlsB1 GLY 20 HA3 -0.01 -0.11 0.36 -0.51 4.01 3.74 1hlsB1 GLU 21 H 0.03 0.08 0.25 -0.55 8.60 8.41 1hlsB1 GLU 21 HA 0.09 0.12 0.68 -0.75 4.29 4.43 1hlsB1 GLU 21 HB2 0.04 -0.04 0.11 -0.04 2.09 2.16 1hlsB1 GLU 21 HB3 0.04 0.02 0.03 -0.04 1.99 2.04 1hlsB1 GLU 21 HG2 0.06 0.01 0.13 -0.04 2.34 2.50 1hlsB1 GLU 21 HG3 0.04 -0.02 0.03 -0.04 2.34 2.34 1hlsB1 ARG 22 H 0.05 0.16 0.12 -0.55 8.46 8.24 1hlsB1 ARG 22 HA 0.05 -0.08 0.36 -0.75 4.34 3.92 1hlsB1 ARG 22 HB2 0.06 0.22 0.16 -0.04 1.90 2.29 1hlsB1 ARG 22 HB3 0.06 -0.03 0.09 -0.04 1.80 1.87 1hlsB1 ARG 22 HG2 0.03 -0.07 0.11 -0.04 1.67 1.70 1hlsB1 ARG 22 HG3 0.03 -0.01 0.06 -0.04 1.67 1.71 1hlsB1 ARG 22 HD2 0.04 0.02 0.10 -0.04 3.22 3.35 1hlsB1 ARG 22 HD3 0.03 -0.06 0.05 -0.04 3.22 3.20 1hlsB1 GLY 23 H 0.15 0.09 -1.03 -0.55 8.43 7.09 1hlsB1 GLY 23 HA2 0.12 -0.06 0.27 -0.51 4.01 3.83 1hlsB1 GLY 23 HA3 0.05 0.11 0.60 -0.51 4.01 4.27 1hlsB1 PHE 24 H -0.42 0.17 0.07 -0.55 8.34 7.61 1hlsB1 PHE 24 HA -0.21 0.16 0.66 -0.75 4.62 4.47 1hlsB1 PHE 24 HB2 -0.20 -0.01 -0.17 -0.04 3.15 2.73 1hlsB1 PHE 24 HB3 -0.10 0.15 -0.30 -0.04 3.06 2.76 1hlsB1 PHE 24 HD2 -0.00 0.01 -0.27 -0.04 7.28 6.98 1hlsB1 PHE 24 HE2 -0.01 0.00 0.02 -0.04 7.38 7.36 1hlsB1 PHE 24 HZ -0.04 0.02 0.03 -0.04 7.32 7.29 1hlsB1 PHE 25 H -0.81 0.19 0.02 -0.55 8.34 7.19 1hlsB1 PHE 25 HA -0.06 0.09 0.67 -0.75 4.62 4.56 1hlsB1 PHE 25 HB2 0.02 0.06 0.03 -0.04 3.15 3.21 1hlsB1 PHE 25 HB3 -0.00 0.01 0.06 -0.04 3.06 3.08 1hlsB1 PHE 25 HD2 0.04 0.02 0.04 -0.04 7.28 7.33 1hlsB1 PHE 25 HE2 0.05 0.02 0.01 -0.04 7.38 7.41 1hlsB1 PHE 25 HZ 0.04 0.01 0.01 -0.04 7.32 7.34 1hlsB1 TYR 26 H 0.12 0.21 0.18 -0.55 8.29 8.25 1hlsB1 TYR 26 HA 0.13 0.06 0.42 -0.75 4.56 4.41 1hlsB1 TYR 26 HB2 0.27 0.03 0.07 -0.04 3.06 3.39 1hlsB1 TYR 26 HB3 0.08 0.01 0.06 -0.04 2.98 3.09 1hlsB1 TYR 26 HD2 0.09 0.06 -0.02 -0.04 7.15 7.23 1hlsB1 TYR 26 HE2 0.03 0.04 -0.06 -0.04 6.85 6.82 1hlsB1 THR 27 H -0.62 0.09 0.02 -0.55 8.28 7.21 1hlsB1 THR 27 HA -0.13 0.25 0.84 -0.75 4.39 4.60 1hlsB1 THR 27 HB -0.13 -0.06 0.21 -0.04 4.32 4.30 1hlsB1 THR 27 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.13 1hlsB1 PRO 28 HA -0.32 -0.02 0.37 -0.51 4.44 3.96 1hlsB1 PRO 28 HB2 -0.02 0.04 0.14 -0.04 2.28 2.40 1hlsB1 PRO 28 HB3 0.07 -0.02 0.05 -0.04 2.02 2.08 1hlsB1 PRO 28 HG2 0.01 0.08 0.04 -0.04 2.03 2.12 1hlsB1 PRO 28 HG3 0.20 0.01 -0.01 -0.04 2.03 2.18 1hlsB1 PRO 28 HD2 -0.10 0.26 -0.05 -0.04 3.68 3.75 1hlsB1 PRO 28 HD3 -0.31 -0.05 -0.65 -0.04 3.65 2.60 1hlsB1 LYS 29 H -0.14 0.20 0.30 -0.55 8.42 8.23 1hlsB1 LYS 29 HA -0.05 0.22 0.85 -0.75 4.32 4.58 1hlsB1 LYS 29 HB2 -0.04 -0.01 0.19 -0.04 1.87 1.98 1hlsB1 LYS 29 HB3 -0.06 0.05 -0.05 -0.04 1.79 1.69 1hlsB1 LYS 29 HG2 -0.05 0.03 0.06 -0.04 1.46 1.46 1hlsB1 LYS 29 HG3 -0.08 -0.06 0.11 -0.04 1.46 1.40 1hlsB1 LYS 29 HD2 -0.03 -0.03 -0.26 -0.04 1.69 1.33 1hlsB1 LYS 29 HD3 -0.03 0.01 0.08 -0.04 1.68 1.70 1hlsB1 LYS 29 HE2 -0.02 0.02 0.02 -0.04 2.99 2.96 1hlsB1 LYS 29 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1hlsB1 THR 30 H -0.03 0.05 -0.22 -0.55 8.28 7.53 1hlsB1 THR 30 HA -0.02 0.21 0.48 -0.75 4.39 4.31 1hlsB1 THR 30 HB -0.00 -0.02 0.09 -0.04 4.32 4.35 1hlsB1 THR 30 HG23 0.00 0.01 0.05 -0.04 1.22 1.23