============================================================================= 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 1.059 -11.321 -36.883 -99.200 -91.000 HIS 5 0.900 -2.857 -11.099 -24.210 -99.200 -91.000 HIS 10 0.900 -3.604 0.208 -22.107 -99.200 -91.000 TYR 16 0.840 -12.106 -3.673 -10.357 -99.200 -91.000 PHE 24 1.000 -14.333 -5.373 -14.546 -99.200 -91.000 PHE 25 1.000 -20.292 -9.688 -17.782 -99.200 -91.000 TYR 26 0.840 -13.160 -7.587 -21.650 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aiyL1 PHE 1 HA 0.01 -0.05 0.15 -0.75 4.62 3.98 1aiyL1 PHE 1 HB2 0.00 0.01 0.08 -0.04 3.15 3.20 1aiyL1 PHE 1 HB3 -0.00 -0.02 0.21 -0.04 3.06 3.20 1aiyL1 PHE 1 HD2 0.00 -0.01 0.02 -0.04 7.28 7.25 1aiyL1 PHE 1 HE2 0.00 0.01 0.00 -0.04 7.38 7.35 1aiyL1 PHE 1 HZ 0.00 0.01 0.00 -0.04 7.32 7.30 1aiyL1 VAL 2 H -0.01 0.27 0.08 -0.55 8.24 8.03 1aiyL1 VAL 2 HA 0.06 -0.06 0.52 -0.75 4.13 3.90 1aiyL1 VAL 2 HB 0.07 0.25 -0.05 -0.04 2.12 2.35 1aiyL1 VAL 2 HG13 0.05 0.02 -0.07 -0.04 0.97 0.93 1aiyL1 VAL 2 HG23 0.08 -0.06 -0.04 -0.04 0.95 0.89 1aiyL1 ASN 3 H 0.06 -0.08 0.19 -0.55 8.53 8.15 1aiyL1 ASN 3 HA 0.03 0.16 0.52 -0.75 4.76 4.72 1aiyL1 ASN 3 HB2 -0.02 0.23 -0.07 -0.04 2.88 2.98 1aiyL1 ASN 3 HB3 -0.01 -0.05 -0.04 -0.04 2.79 2.64 1aiyL1 ASN 3 HD21 -0.02 0.05 0.02 -0.04 7.03 7.04 1aiyL1 ASN 3 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.69 1aiyL1 GLN 4 H 0.04 0.14 0.20 -0.55 8.47 8.30 1aiyL1 GLN 4 HA 0.04 0.18 0.50 -0.75 4.36 4.32 1aiyL1 GLN 4 HB2 0.06 0.09 0.08 -0.04 2.15 2.34 1aiyL1 GLN 4 HB3 0.04 0.06 0.13 -0.04 2.02 2.20 1aiyL1 GLN 4 HG2 0.09 -0.29 0.18 -0.04 2.40 2.33 1aiyL1 GLN 4 HG3 0.10 0.07 -0.18 -0.04 2.39 2.34 1aiyL1 GLN 4 HE21 0.09 -0.02 0.01 -0.04 6.97 7.01 1aiyL1 GLN 4 HE22 0.07 0.06 0.00 -0.04 7.69 7.78 1aiyL1 HIS 5 H 0.15 -0.05 -0.06 -0.55 8.41 7.91 1aiyL1 HIS 5 HA 0.01 0.16 0.46 -0.75 4.63 4.51 1aiyL1 HIS 5 HB2 0.03 0.03 0.13 -0.04 3.26 3.41 1aiyL1 HIS 5 HB3 0.03 -0.03 0.08 -0.04 3.20 3.23 1aiyL1 HIS 5 HD2 0.01 0.01 -0.15 -0.04 6.97 6.80 1aiyL1 HIS 5 HE1 0.01 0.03 0.00 -0.04 7.75 7.75 1aiyL1 LEU 6 H 0.14 0.04 -0.19 -0.55 8.37 7.81 1aiyL1 LEU 6 HA 0.04 0.10 0.37 -0.75 4.35 4.10 1aiyL1 LEU 6 HB2 0.09 0.09 -0.06 -0.04 1.64 1.72 1aiyL1 LEU 6 HB3 0.12 0.06 0.02 -0.04 1.64 1.80 1aiyL1 LEU 6 HG 0.11 -0.17 -0.06 -0.04 1.64 1.48 1aiyL1 LEU 6 HD13 0.07 0.04 -0.06 -0.04 0.93 0.94 1aiyL1 LEU 6 HD23 0.16 0.00 -0.09 -0.04 0.89 0.92 1aiyL1 CYS 7 H 0.05 0.20 -0.60 -0.55 8.50 7.60 1aiyL1 CYS 7 HA 0.08 0.07 0.45 -0.75 4.58 4.42 1aiyL1 CYS 7 HB2 0.02 0.10 0.12 -0.04 2.97 3.17 1aiyL1 CYS 7 HB3 0.03 0.01 0.17 -0.04 2.97 3.14 1aiyL1 GLY 8 H -0.06 0.38 -0.32 -0.55 8.43 7.89 1aiyL1 GLY 8 HA2 -0.17 0.04 0.54 -0.51 4.01 3.91 1aiyL1 GLY 8 HA3 -0.21 0.08 0.36 -0.51 4.01 3.74 1aiyL1 SER 9 H -0.12 0.34 -0.33 -0.55 8.46 7.81 1aiyL1 SER 9 HA -0.14 0.08 0.65 -0.75 4.49 4.33 1aiyL1 SER 9 HB2 -0.13 0.06 0.12 -0.04 3.95 3.95 1aiyL1 SER 9 HB3 -0.14 0.01 0.14 -0.04 3.93 3.90 1aiyL1 HIS 10 H 0.00 0.23 -0.78 -0.55 8.41 7.32 1aiyL1 HIS 10 HA -0.03 0.18 0.88 -0.75 4.63 4.91 1aiyL1 HIS 10 HB2 -0.03 0.11 0.13 -0.04 3.26 3.43 1aiyL1 HIS 10 HB3 -0.02 -0.02 0.01 -0.04 3.20 3.12 1aiyL1 HIS 10 HD2 -0.01 0.07 -0.10 -0.04 6.97 6.89 1aiyL1 HIS 10 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.70 1aiyL1 LEU 11 H -0.02 0.18 -0.05 -0.55 8.37 7.93 1aiyL1 LEU 11 HA 0.01 0.18 0.79 -0.75 4.35 4.58 1aiyL1 LEU 11 HB2 0.03 0.04 0.04 -0.04 1.64 1.70 1aiyL1 LEU 11 HB3 0.04 0.01 0.05 -0.04 1.64 1.70 1aiyL1 LEU 11 HG 0.01 0.26 0.20 -0.04 1.64 2.08 1aiyL1 LEU 11 HD13 0.10 -0.02 -0.00 -0.04 0.93 0.97 1aiyL1 LEU 11 HD23 0.04 0.02 -0.17 -0.04 0.89 0.74 1aiyL1 VAL 12 H -0.08 0.24 0.01 -0.55 8.24 7.87 1aiyL1 VAL 12 HA -0.04 0.07 0.34 -0.75 4.13 3.75 1aiyL1 VAL 12 HB 0.18 0.03 -0.00 -0.04 2.12 2.28 1aiyL1 VAL 12 HG13 -0.06 0.06 0.10 -0.04 0.97 1.02 1aiyL1 VAL 12 HG23 -0.03 -0.03 -0.07 -0.04 0.95 0.78 1aiyL1 GLU 13 H -0.01 0.13 -0.55 -0.55 8.60 7.62 1aiyL1 GLU 13 HA 0.08 0.09 0.46 -0.75 4.29 4.17 1aiyL1 GLU 13 HB2 0.01 0.02 -0.00 -0.04 2.09 2.07 1aiyL1 GLU 13 HB3 -0.01 0.03 0.01 -0.04 1.99 1.98 1aiyL1 GLU 13 HG2 -0.00 -0.04 -0.20 -0.04 2.34 2.06 1aiyL1 GLU 13 HG3 0.02 0.07 -0.21 -0.04 2.34 2.18 1aiyL1 ALA 14 H -0.01 0.14 -0.34 -0.55 8.40 7.64 1aiyL1 ALA 14 HA -0.01 0.06 0.47 -0.75 4.34 4.10 1aiyL1 ALA 14 HB3 -0.01 0.03 0.15 -0.04 1.41 1.53 1aiyL1 LEU 15 H -0.14 0.25 -0.69 -0.55 8.37 7.24 1aiyL1 LEU 15 HA -0.21 0.11 0.77 -0.75 4.35 4.27 1aiyL1 LEU 15 HB2 -0.51 0.10 0.07 -0.04 1.64 1.26 1aiyL1 LEU 15 HB3 -1.07 -0.02 -0.10 -0.04 1.64 0.41 1aiyL1 LEU 15 HG -0.16 0.01 -0.13 -0.04 1.64 1.31 1aiyL1 LEU 15 HD13 -0.16 -0.02 -0.10 -0.04 0.93 0.62 1aiyL1 LEU 15 HD23 -0.23 -0.01 0.02 -0.04 0.89 0.63 1aiyL1 TYR 16 H -0.18 0.49 0.05 -0.55 8.29 8.10 1aiyL1 TYR 16 HA -0.09 0.01 0.33 -0.75 4.56 4.06 1aiyL1 TYR 16 HB2 -0.01 0.13 0.21 -0.04 3.06 3.35 1aiyL1 TYR 16 HB3 0.01 0.01 -0.04 -0.04 2.98 2.91 1aiyL1 TYR 16 HD2 0.16 0.07 0.08 -0.04 7.15 7.41 1aiyL1 TYR 16 HE2 0.13 0.00 0.02 -0.04 6.85 6.95 1aiyL1 LEU 17 H 0.02 0.15 -0.69 -0.55 8.37 7.30 1aiyL1 LEU 17 HA 0.05 0.07 0.48 -0.75 4.35 4.20 1aiyL1 LEU 17 HB2 0.00 0.06 0.04 -0.04 1.64 1.71 1aiyL1 LEU 17 HB3 0.00 0.02 -0.05 -0.04 1.64 1.56 1aiyL1 LEU 17 HG 0.01 -0.02 -0.01 -0.04 1.64 1.58 1aiyL1 LEU 17 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 1aiyL1 LEU 17 HD23 0.03 0.04 -0.08 -0.04 0.89 0.83 1aiyL1 VAL 18 H -0.04 0.19 -0.08 -0.55 8.24 7.76 1aiyL1 VAL 18 HA -0.02 -0.00 0.34 -0.75 4.13 3.70 1aiyL1 VAL 18 HB -0.09 -0.00 0.22 -0.04 2.12 2.21 1aiyL1 VAL 18 HG13 -0.04 -0.02 -0.05 -0.04 0.97 0.82 1aiyL1 VAL 18 HG23 -0.04 0.02 0.13 -0.04 0.95 1.02 1aiyL1 CYS 19 H -0.09 0.41 -0.11 -0.55 8.50 8.16 1aiyL1 CYS 19 HA -0.02 -0.00 0.37 -0.75 4.58 4.17 1aiyL1 CYS 19 HB2 -0.10 0.08 -0.02 -0.04 2.97 2.90 1aiyL1 CYS 19 HB3 0.01 -0.12 -0.05 -0.04 2.97 2.77 1aiyL1 GLY 20 H 0.05 0.22 -0.55 -0.55 8.43 7.61 1aiyL1 GLY 20 HA2 0.09 0.07 0.40 -0.51 4.01 4.06 1aiyL1 GLY 20 HA3 0.05 0.01 0.57 -0.51 4.01 4.14 1aiyL1 GLU 21 H 0.06 0.17 0.16 -0.55 8.60 8.45 1aiyL1 GLU 21 HA 0.15 0.11 0.59 -0.75 4.29 4.39 1aiyL1 GLU 21 HB2 0.05 -0.02 0.17 -0.04 2.09 2.24 1aiyL1 GLU 21 HB3 0.05 0.02 0.22 -0.04 1.99 2.24 1aiyL1 GLU 21 HG2 0.09 0.02 0.07 -0.04 2.34 2.47 1aiyL1 GLU 21 HG3 0.05 -0.02 0.03 -0.04 2.34 2.36 1aiyL1 ARG 22 H 0.10 0.25 -1.04 -0.55 8.46 7.22 1aiyL1 ARG 22 HA 0.05 0.12 0.78 -0.75 4.34 4.54 1aiyL1 ARG 22 HB2 0.04 0.21 0.01 -0.04 1.90 2.12 1aiyL1 ARG 22 HB3 0.04 0.05 -0.05 -0.04 1.80 1.80 1aiyL1 ARG 22 HG2 0.03 -0.06 0.03 -0.04 1.67 1.63 1aiyL1 ARG 22 HG3 0.04 -0.01 -0.01 -0.04 1.67 1.65 1aiyL1 ARG 22 HD2 0.03 0.32 0.08 -0.04 3.22 3.61 1aiyL1 ARG 22 HD3 0.02 -0.05 0.05 -0.04 3.22 3.19 1aiyL1 GLY 23 H 0.10 0.08 -0.07 -0.55 8.43 8.00 1aiyL1 GLY 23 HA2 0.01 -0.01 0.30 -0.51 4.01 3.80 1aiyL1 GLY 23 HA3 0.03 0.17 0.64 -0.51 4.01 4.33 1aiyL1 PHE 24 H -0.31 0.24 0.18 -0.55 8.34 7.90 1aiyL1 PHE 24 HA -0.12 0.10 0.41 -0.75 4.62 4.25 1aiyL1 PHE 24 HB2 -0.29 -0.01 0.07 -0.04 3.15 2.88 1aiyL1 PHE 24 HB3 -0.20 0.18 -0.24 -0.04 3.06 2.76 1aiyL1 PHE 24 HD2 -0.32 0.01 -0.35 -0.04 7.28 6.58 1aiyL1 PHE 24 HE2 -0.86 -0.01 -0.08 -0.04 7.38 6.39 1aiyL1 PHE 24 HZ -0.11 -0.01 -0.01 -0.04 7.32 7.15 1aiyL1 PHE 25 H -0.55 0.21 0.16 -0.55 8.34 7.61 1aiyL1 PHE 25 HA -0.21 0.19 0.94 -0.75 4.62 4.78 1aiyL1 PHE 25 HB2 -0.04 0.01 -0.01 -0.04 3.15 3.07 1aiyL1 PHE 25 HB3 -0.07 0.04 -0.10 -0.04 3.06 2.88 1aiyL1 PHE 25 HD2 -0.02 -0.01 -0.27 -0.04 7.28 6.93 1aiyL1 PHE 25 HE2 -0.03 0.02 -0.02 -0.04 7.38 7.30 1aiyL1 PHE 25 HZ -0.03 0.01 -0.00 -0.04 7.32 7.27 1aiyL1 TYR 26 H 0.20 0.22 0.10 -0.55 8.29 8.27 1aiyL1 TYR 26 HA 0.11 0.17 0.89 -0.75 4.56 4.96 1aiyL1 TYR 26 HB2 0.15 -0.01 -0.15 -0.04 3.06 3.01 1aiyL1 TYR 26 HB3 0.07 -0.00 0.11 -0.04 2.98 3.11 1aiyL1 TYR 26 HD2 0.08 -0.01 -0.21 -0.04 7.15 6.97 1aiyL1 TYR 26 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 1aiyL1 THR 27 H -0.02 0.23 -0.01 -0.55 8.28 7.93 1aiyL1 THR 27 HA 0.17 0.16 0.81 -0.75 4.39 4.78 1aiyL1 THR 27 HB 0.07 0.02 0.08 -0.04 4.32 4.44 1aiyL1 THR 27 HG23 0.04 -0.01 -0.06 -0.04 1.22 1.15 1aiyL1 PRO 28 HA 0.07 0.11 0.50 -0.51 4.44 4.60 1aiyL1 PRO 28 HB2 0.11 0.13 0.04 -0.04 2.28 2.51 1aiyL1 PRO 28 HB3 0.21 0.01 0.08 -0.04 2.02 2.28 1aiyL1 PRO 28 HG2 0.11 -0.01 0.14 -0.04 2.03 2.22 1aiyL1 PRO 28 HG3 0.17 0.05 0.06 -0.04 2.03 2.27 1aiyL1 PRO 28 HD2 0.14 0.11 0.20 -0.04 3.68 4.09 1aiyL1 PRO 28 HD3 0.34 0.17 -0.04 -0.04 3.65 4.08 1aiyL1 LYS 29 H 0.08 0.05 0.05 -0.55 8.42 8.04 1aiyL1 LYS 29 HA 0.04 0.01 0.28 -0.75 4.32 3.90 1aiyL1 LYS 29 HB2 0.03 -0.02 -0.26 -0.04 1.87 1.58 1aiyL1 LYS 29 HB3 0.03 0.14 -0.04 -0.04 1.79 1.88 1aiyL1 LYS 29 HG2 0.02 0.00 0.08 -0.04 1.46 1.52 1aiyL1 LYS 29 HG3 0.03 0.02 0.10 -0.04 1.46 1.56 1aiyL1 LYS 29 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 1aiyL1 LYS 29 HD3 0.01 0.04 -0.03 -0.04 1.68 1.65 1aiyL1 LYS 29 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1aiyL1 LYS 29 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 1aiyL1 THR 30 H 0.02 0.11 0.07 -0.55 8.28 7.94 1aiyL1 THR 30 HA 0.03 0.21 0.62 -0.75 4.39 4.50 1aiyL1 THR 30 HB 0.02 0.03 0.08 -0.04 4.32 4.40 1aiyL1 THR 30 HG23 0.02 0.00 -0.05 -0.04 1.22 1.16