============================================================================= 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 10.411 6.554 -36.247 -99.200 -91.000 HIS 5 0.900 11.482 2.739 -23.570 -99.200 -91.000 HIS 10 0.900 1.735 -3.346 -22.149 -99.200 -91.000 TYR 16 0.840 8.551 -9.184 -10.052 -99.200 -91.000 PHE 24 1.000 11.328 -10.338 -14.219 -99.200 -91.000 PHE 25 1.000 18.017 -13.540 -17.176 -99.200 -91.000 TYR 26 0.840 12.925 -8.118 -21.129 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiyD1 PHE 1 HA 0.01 -0.05 0.15 -0.75 4.62 3.98 1aiyD1 PHE 1 HB2 0.00 0.01 0.08 -0.04 3.15 3.21 1aiyD1 PHE 1 HB3 -0.00 -0.02 0.21 -0.04 3.06 3.20 1aiyD1 PHE 1 HD2 0.00 -0.01 0.02 -0.04 7.28 7.25 1aiyD1 PHE 1 HE2 0.00 0.00 0.00 -0.04 7.38 7.35 1aiyD1 PHE 1 HZ 0.00 0.01 0.00 -0.04 7.32 7.30 1aiyD1 VAL 2 H -0.01 0.26 0.09 -0.55 8.24 8.03 1aiyD1 VAL 2 HA 0.07 -0.06 0.52 -0.75 4.13 3.90 1aiyD1 VAL 2 HB 0.07 0.25 -0.03 -0.04 2.12 2.38 1aiyD1 VAL 2 HG13 0.05 0.02 -0.08 -0.04 0.97 0.92 1aiyD1 VAL 2 HG23 0.08 -0.06 -0.04 -0.04 0.95 0.89 1aiyD1 ASN 3 H 0.06 -0.09 0.20 -0.55 8.53 8.16 1aiyD1 ASN 3 HA 0.04 0.15 0.51 -0.75 4.76 4.71 1aiyD1 ASN 3 HB2 -0.01 0.23 -0.07 -0.04 2.88 2.98 1aiyD1 ASN 3 HB3 -0.01 -0.05 -0.05 -0.04 2.79 2.64 1aiyD1 ASN 3 HD21 -0.02 0.05 0.03 -0.04 7.03 7.05 1aiyD1 ASN 3 HD22 -0.02 0.02 -0.00 -0.04 7.74 7.70 1aiyD1 GLN 4 H 0.05 0.12 0.21 -0.55 8.47 8.30 1aiyD1 GLN 4 HA 0.04 0.19 0.52 -0.75 4.36 4.35 1aiyD1 GLN 4 HB2 0.06 0.09 0.08 -0.04 2.15 2.34 1aiyD1 GLN 4 HB3 0.04 0.06 0.12 -0.04 2.02 2.20 1aiyD1 GLN 4 HG2 0.09 -0.27 0.17 -0.04 2.40 2.34 1aiyD1 GLN 4 HG3 0.10 0.07 -0.20 -0.04 2.39 2.32 1aiyD1 GLN 4 HE21 0.09 -0.02 0.00 -0.04 6.97 7.01 1aiyD1 GLN 4 HE22 0.07 0.06 -0.00 -0.04 7.69 7.78 1aiyD1 HIS 5 H 0.15 -0.06 -0.05 -0.55 8.41 7.91 1aiyD1 HIS 5 HA 0.01 0.17 0.49 -0.75 4.63 4.54 1aiyD1 HIS 5 HB2 0.03 0.03 0.13 -0.04 3.26 3.41 1aiyD1 HIS 5 HB3 0.03 -0.03 0.08 -0.04 3.20 3.24 1aiyD1 HIS 5 HD2 0.01 0.01 -0.15 -0.04 6.97 6.79 1aiyD1 HIS 5 HE1 0.01 0.03 0.00 -0.04 7.75 7.75 1aiyD1 LEU 6 H 0.14 0.04 -0.18 -0.55 8.37 7.82 1aiyD1 LEU 6 HA 0.04 0.11 0.38 -0.75 4.35 4.13 1aiyD1 LEU 6 HB2 0.10 0.08 -0.06 -0.04 1.64 1.72 1aiyD1 LEU 6 HB3 0.11 0.06 0.02 -0.04 1.64 1.80 1aiyD1 LEU 6 HG 0.11 -0.17 -0.06 -0.04 1.64 1.48 1aiyD1 LEU 6 HD13 0.07 0.04 -0.06 -0.04 0.93 0.94 1aiyD1 LEU 6 HD23 0.15 0.00 -0.09 -0.04 0.89 0.91 1aiyD1 CYS 7 H 0.05 0.16 -0.62 -0.55 8.50 7.54 1aiyD1 CYS 7 HA 0.08 0.07 0.45 -0.75 4.58 4.43 1aiyD1 CYS 7 HB2 0.02 0.03 0.12 -0.04 2.97 3.10 1aiyD1 CYS 7 HB3 0.03 -0.03 0.24 -0.04 2.97 3.17 1aiyD1 GLY 8 H -0.06 0.34 -0.39 -0.55 8.43 7.77 1aiyD1 GLY 8 HA2 -0.17 0.06 0.57 -0.51 4.01 3.96 1aiyD1 GLY 8 HA3 -0.21 0.09 0.36 -0.51 4.01 3.73 1aiyD1 SER 9 H -0.12 0.34 -0.27 -0.55 8.46 7.85 1aiyD1 SER 9 HA -0.14 0.08 0.63 -0.75 4.49 4.31 1aiyD1 SER 9 HB2 -0.13 0.06 0.12 -0.04 3.95 3.96 1aiyD1 SER 9 HB3 -0.14 0.01 0.12 -0.04 3.93 3.88 1aiyD1 HIS 10 H 0.01 0.20 -0.81 -0.55 8.41 7.26 1aiyD1 HIS 10 HA -0.03 0.18 0.85 -0.75 4.63 4.88 1aiyD1 HIS 10 HB2 -0.03 0.11 0.14 -0.04 3.26 3.44 1aiyD1 HIS 10 HB3 -0.02 -0.02 -0.01 -0.04 3.20 3.11 1aiyD1 HIS 10 HD2 -0.01 0.05 -0.09 -0.04 6.97 6.87 1aiyD1 HIS 10 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70 1aiyD1 LEU 11 H -0.01 0.20 -0.09 -0.55 8.37 7.93 1aiyD1 LEU 11 HA 0.02 0.18 0.78 -0.75 4.35 4.57 1aiyD1 LEU 11 HB2 0.05 0.04 0.01 -0.04 1.64 1.70 1aiyD1 LEU 11 HB3 0.04 0.01 0.06 -0.04 1.64 1.71 1aiyD1 LEU 11 HG 0.02 0.23 0.20 -0.04 1.64 2.05 1aiyD1 LEU 11 HD13 0.12 -0.01 0.01 -0.04 0.93 1.00 1aiyD1 LEU 11 HD23 0.04 0.02 -0.15 -0.04 0.89 0.75 1aiyD1 VAL 12 H -0.08 0.23 -0.05 -0.55 8.24 7.80 1aiyD1 VAL 12 HA -0.04 0.07 0.34 -0.75 4.13 3.75 1aiyD1 VAL 12 HB 0.18 0.02 0.01 -0.04 2.12 2.29 1aiyD1 VAL 12 HG13 -0.09 0.07 0.10 -0.04 0.97 1.01 1aiyD1 VAL 12 HG23 -0.02 -0.03 -0.08 -0.04 0.95 0.77 1aiyD1 GLU 13 H -0.00 0.14 -0.56 -0.55 8.60 7.63 1aiyD1 GLU 13 HA 0.09 0.11 0.51 -0.75 4.29 4.24 1aiyD1 GLU 13 HB2 0.01 0.02 0.00 -0.04 2.09 2.08 1aiyD1 GLU 13 HB3 -0.00 0.04 0.02 -0.04 1.99 2.00 1aiyD1 GLU 13 HG2 0.01 -0.01 -0.15 -0.04 2.34 2.14 1aiyD1 GLU 13 HG3 0.02 0.06 -0.20 -0.04 2.34 2.18 1aiyD1 ALA 14 H -0.01 0.15 -0.31 -0.55 8.40 7.68 1aiyD1 ALA 14 HA -0.01 0.07 0.47 -0.75 4.34 4.11 1aiyD1 ALA 14 HB3 -0.01 0.03 0.14 -0.04 1.41 1.53 1aiyD1 LEU 15 H -0.13 0.21 -0.71 -0.55 8.37 7.20 1aiyD1 LEU 15 HA -0.21 0.11 0.78 -0.75 4.35 4.27 1aiyD1 LEU 15 HB2 -0.50 0.11 0.07 -0.04 1.64 1.28 1aiyD1 LEU 15 HB3 -1.06 -0.01 -0.11 -0.04 1.64 0.41 1aiyD1 LEU 15 HG -0.16 0.01 -0.12 -0.04 1.64 1.32 1aiyD1 LEU 15 HD13 -0.18 -0.02 -0.10 -0.04 0.93 0.60 1aiyD1 LEU 15 HD23 -0.23 -0.01 0.02 -0.04 0.89 0.62 1aiyD1 TYR 16 H -0.15 0.44 0.01 -0.55 8.29 8.04 1aiyD1 TYR 16 HA -0.05 0.02 0.33 -0.75 4.56 4.11 1aiyD1 TYR 16 HB2 0.01 0.14 0.22 -0.04 3.06 3.39 1aiyD1 TYR 16 HB3 0.02 0.01 -0.04 -0.04 2.98 2.93 1aiyD1 TYR 16 HD2 0.16 0.07 0.09 -0.04 7.15 7.43 1aiyD1 TYR 16 HE2 0.11 -0.00 0.02 -0.04 6.85 6.94 1aiyD1 LEU 17 H 0.02 0.12 -0.78 -0.55 8.37 7.18 1aiyD1 LEU 17 HA 0.05 0.08 0.51 -0.75 4.35 4.24 1aiyD1 LEU 17 HB2 0.00 0.05 0.04 -0.04 1.64 1.69 1aiyD1 LEU 17 HB3 0.00 0.02 -0.05 -0.04 1.64 1.56 1aiyD1 LEU 17 HG 0.01 -0.02 -0.01 -0.04 1.64 1.58 1aiyD1 LEU 17 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.90 1aiyD1 LEU 17 HD23 0.03 0.04 -0.10 -0.04 0.89 0.82 1aiyD1 VAL 18 H -0.04 0.19 -0.07 -0.55 8.24 7.77 1aiyD1 VAL 18 HA -0.02 -0.00 0.34 -0.75 4.13 3.70 1aiyD1 VAL 18 HB -0.09 -0.01 0.23 -0.04 2.12 2.21 1aiyD1 VAL 18 HG13 -0.04 -0.01 -0.05 -0.04 0.97 0.83 1aiyD1 VAL 18 HG23 -0.04 0.02 0.14 -0.04 0.95 1.03 1aiyD1 CYS 19 H -0.08 0.37 -0.10 -0.55 8.50 8.15 1aiyD1 CYS 19 HA -0.01 -0.01 0.36 -0.75 4.58 4.16 1aiyD1 CYS 19 HB2 -0.12 0.08 0.02 -0.04 2.97 2.92 1aiyD1 CYS 19 HB3 0.02 -0.12 -0.11 -0.04 2.97 2.72 1aiyD1 GLY 20 H 0.06 0.17 -0.62 -0.55 8.43 7.50 1aiyD1 GLY 20 HA2 0.09 0.08 0.40 -0.51 4.01 4.07 1aiyD1 GLY 20 HA3 0.06 0.01 0.58 -0.51 4.01 4.15 1aiyD1 GLU 21 H 0.07 0.17 0.15 -0.55 8.60 8.44 1aiyD1 GLU 21 HA 0.15 0.11 0.59 -0.75 4.29 4.39 1aiyD1 GLU 21 HB2 0.05 -0.02 0.17 -0.04 2.09 2.25 1aiyD1 GLU 21 HB3 0.05 0.02 0.23 -0.04 1.99 2.25 1aiyD1 GLU 21 HG2 0.09 0.02 0.07 -0.04 2.34 2.48 1aiyD1 GLU 21 HG3 0.05 -0.02 0.03 -0.04 2.34 2.36 1aiyD1 ARG 22 H 0.10 0.26 -1.04 -0.55 8.46 7.23 1aiyD1 ARG 22 HA 0.05 0.13 0.80 -0.75 4.34 4.57 1aiyD1 ARG 22 HB2 0.04 0.21 -0.01 -0.04 1.90 2.10 1aiyD1 ARG 22 HB3 0.04 0.04 -0.06 -0.04 1.80 1.78 1aiyD1 ARG 22 HG2 0.03 -0.06 0.03 -0.04 1.67 1.63 1aiyD1 ARG 22 HG3 0.04 -0.01 -0.01 -0.04 1.67 1.65 1aiyD1 ARG 22 HD2 0.03 0.33 0.08 -0.04 3.22 3.61 1aiyD1 ARG 22 HD3 0.02 -0.06 0.04 -0.04 3.22 3.18 1aiyD1 GLY 23 H 0.11 0.08 -0.06 -0.55 8.43 8.02 1aiyD1 GLY 23 HA2 -0.01 -0.00 0.30 -0.51 4.01 3.79 1aiyD1 GLY 23 HA3 0.02 0.17 0.65 -0.51 4.01 4.34 1aiyD1 PHE 24 H -0.31 0.24 0.18 -0.55 8.34 7.90 1aiyD1 PHE 24 HA -0.12 0.08 0.37 -0.75 4.62 4.20 1aiyD1 PHE 24 HB2 -0.29 -0.02 0.08 -0.04 3.15 2.87 1aiyD1 PHE 24 HB3 -0.20 0.23 -0.20 -0.04 3.06 2.85 1aiyD1 PHE 24 HD2 -0.32 0.01 -0.38 -0.04 7.28 6.55 1aiyD1 PHE 24 HE2 -0.77 -0.01 -0.09 -0.04 7.38 6.47 1aiyD1 PHE 24 HZ -0.11 -0.00 -0.00 -0.04 7.32 7.16 1aiyD1 PHE 25 H -0.57 0.21 0.15 -0.55 8.34 7.58 1aiyD1 PHE 25 HA -0.20 0.18 0.94 -0.75 4.62 4.79 1aiyD1 PHE 25 HB2 -0.04 0.01 -0.02 -0.04 3.15 3.06 1aiyD1 PHE 25 HB3 -0.07 0.03 -0.10 -0.04 3.06 2.88 1aiyD1 PHE 25 HD2 -0.02 -0.01 -0.27 -0.04 7.28 6.94 1aiyD1 PHE 25 HE2 -0.03 0.02 -0.02 -0.04 7.38 7.31 1aiyD1 PHE 25 HZ -0.02 0.02 0.00 -0.04 7.32 7.27 1aiyD1 TYR 26 H 0.20 0.21 0.10 -0.55 8.29 8.26 1aiyD1 TYR 26 HA 0.11 0.17 0.91 -0.75 4.56 5.00 1aiyD1 TYR 26 HB2 0.17 -0.01 -0.11 -0.04 3.06 3.06 1aiyD1 TYR 26 HB3 0.07 -0.00 0.12 -0.04 2.98 3.13 1aiyD1 TYR 26 HD2 0.08 -0.01 -0.20 -0.04 7.15 6.98 1aiyD1 TYR 26 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.75 1aiyD1 THR 27 H 0.00 0.23 -0.01 -0.55 8.28 7.96 1aiyD1 THR 27 HA 0.17 0.16 0.82 -0.75 4.39 4.79 1aiyD1 THR 27 HB 0.07 0.03 0.07 -0.04 4.32 4.44 1aiyD1 THR 27 HG23 0.05 -0.01 -0.05 -0.04 1.22 1.17 1aiyD1 PRO 28 HA 0.08 0.11 0.51 -0.51 4.44 4.62 1aiyD1 PRO 28 HB2 0.10 0.12 0.04 -0.04 2.28 2.50 1aiyD1 PRO 28 HB3 0.20 0.01 0.08 -0.04 2.02 2.27 1aiyD1 PRO 28 HG2 0.11 -0.02 0.13 -0.04 2.03 2.21 1aiyD1 PRO 28 HG3 0.16 0.05 0.06 -0.04 2.03 2.26 1aiyD1 PRO 28 HD2 0.13 0.10 0.20 -0.04 3.68 4.08 1aiyD1 PRO 28 HD3 0.33 0.17 -0.05 -0.04 3.65 4.06 1aiyD1 LYS 29 H 0.08 0.04 0.05 -0.55 8.42 8.03 1aiyD1 LYS 29 HA 0.04 0.00 0.28 -0.75 4.32 3.90 1aiyD1 LYS 29 HB2 0.03 -0.03 -0.24 -0.04 1.87 1.60 1aiyD1 LYS 29 HB3 0.03 0.15 -0.08 -0.04 1.79 1.85 1aiyD1 LYS 29 HG2 0.02 0.02 0.08 -0.04 1.46 1.53 1aiyD1 LYS 29 HG3 0.03 0.01 0.11 -0.04 1.46 1.56 1aiyD1 LYS 29 HD2 0.02 -0.02 0.00 -0.04 1.69 1.66 1aiyD1 LYS 29 HD3 0.01 0.04 -0.03 -0.04 1.68 1.66 1aiyD1 LYS 29 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1aiyD1 LYS 29 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 1aiyD1 THR 30 H 0.02 0.10 0.07 -0.55 8.28 7.93 1aiyD1 THR 30 HA 0.03 0.20 0.56 -0.75 4.39 4.42 1aiyD1 THR 30 HB 0.02 0.03 0.08 -0.04 4.32 4.40 1aiyD1 THR 30 HG23 0.02 0.00 -0.04 -0.04 1.22 1.16