============================================================================= 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 -0.201 -4.400 -17.683 -99.200 -91.000 HIS 5 0.900 -3.146 -12.738 -7.351 -99.200 -91.000 HIS 10 0.900 -2.996 -1.520 -3.627 -99.200 -91.000 TYR 16 0.840 -11.716 -1.016 4.476 -99.200 -91.000 PHE 24 1.000 -15.248 -4.775 0.261 -99.200 -91.000 PHE 25 1.000 -21.531 -8.184 -3.179 -99.200 -91.000 TYR 26 0.840 -12.169 -7.340 -5.256 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 5aiyH1 PHE 1 HA 0.02 -0.03 0.19 -0.75 4.62 4.03 5aiyH1 PHE 1 HB2 0.01 -0.02 0.06 -0.04 3.15 3.16 5aiyH1 PHE 1 HB3 0.02 -0.06 0.05 -0.04 3.06 3.03 5aiyH1 PHE 1 HD2 0.02 -0.04 0.01 -0.04 7.28 7.23 5aiyH1 PHE 1 HE2 0.02 -0.04 0.01 -0.04 7.38 7.33 5aiyH1 PHE 1 HZ 0.02 -0.04 0.01 -0.04 7.32 7.27 5aiyH1 VAL 2 H 0.05 0.14 0.08 -0.55 8.24 7.96 5aiyH1 VAL 2 HA -0.06 -0.02 0.31 -0.75 4.13 3.62 5aiyH1 VAL 2 HB -0.04 -0.18 0.18 -0.04 2.12 2.04 5aiyH1 VAL 2 HG13 0.01 0.03 -0.05 -0.04 0.97 0.91 5aiyH1 VAL 2 HG23 -0.10 0.01 -0.29 -0.04 0.95 0.54 5aiyH1 ASN 3 H -0.09 0.08 0.21 -0.55 8.53 8.19 5aiyH1 ASN 3 HA -0.32 0.30 0.68 -0.75 4.76 4.66 5aiyH1 ASN 3 HB2 -0.10 0.10 -0.27 -0.04 2.88 2.57 5aiyH1 ASN 3 HB3 -0.02 -0.18 0.05 -0.04 2.79 2.60 5aiyH1 ASN 3 HD21 -0.28 0.29 0.17 -0.04 7.03 7.16 5aiyH1 ASN 3 HD22 -0.03 0.01 0.08 -0.04 7.74 7.76 5aiyH1 GLN 4 H -0.03 0.28 0.19 -0.55 8.47 8.36 5aiyH1 GLN 4 HA 0.02 0.04 0.47 -0.75 4.36 4.13 5aiyH1 GLN 4 HB2 0.03 0.08 0.17 -0.04 2.15 2.38 5aiyH1 GLN 4 HB3 0.05 0.03 0.15 -0.04 2.02 2.21 5aiyH1 GLN 4 HG2 0.09 0.05 -0.17 -0.04 2.40 2.33 5aiyH1 GLN 4 HG3 0.09 -0.06 0.09 -0.04 2.39 2.48 5aiyH1 GLN 4 HE21 0.03 -0.01 0.03 -0.04 6.97 6.99 5aiyH1 GLN 4 HE22 0.01 0.00 -0.01 -0.04 7.69 7.66 5aiyH1 HIS 5 H 0.11 0.08 -0.29 -0.55 8.41 7.77 5aiyH1 HIS 5 HA 0.02 0.10 0.35 -0.75 4.63 4.34 5aiyH1 HIS 5 HB2 -0.01 -0.01 0.09 -0.04 3.26 3.30 5aiyH1 HIS 5 HB3 -0.01 -0.00 -0.04 -0.04 3.20 3.10 5aiyH1 HIS 5 HD2 -0.01 0.00 -0.04 -0.04 6.97 6.88 5aiyH1 HIS 5 HE1 0.01 0.02 0.03 -0.04 7.75 7.77 5aiyH1 LEU 6 H 0.03 0.37 -0.49 -0.55 8.37 7.74 5aiyH1 LEU 6 HA -0.07 0.22 0.93 -0.75 4.35 4.68 5aiyH1 LEU 6 HB2 0.01 -0.07 0.12 -0.04 1.64 1.66 5aiyH1 LEU 6 HB3 0.05 0.04 0.01 -0.04 1.64 1.70 5aiyH1 LEU 6 HG 0.08 -0.08 -0.27 -0.04 1.64 1.33 5aiyH1 LEU 6 HD13 0.04 0.00 -0.00 -0.04 0.93 0.93 5aiyH1 LEU 6 HD23 -0.00 0.03 0.05 -0.04 0.89 0.92 5aiyH1 CYS 7 H 0.01 0.39 0.21 -0.55 8.50 8.55 5aiyH1 CYS 7 HA 0.09 0.11 0.45 -0.75 4.58 4.49 5aiyH1 CYS 7 HB2 -0.01 0.09 0.00 -0.04 2.97 3.01 5aiyH1 CYS 7 HB3 0.02 -0.11 0.13 -0.04 2.97 2.97 5aiyH1 GLY 8 H 0.04 0.49 0.07 -0.55 8.43 8.49 5aiyH1 GLY 8 HA2 0.11 0.01 0.42 -0.51 4.01 4.04 5aiyH1 GLY 8 HA3 0.16 0.11 0.28 -0.51 4.01 4.05 5aiyH1 SER 9 H -0.14 0.19 -0.60 -0.55 8.46 7.37 5aiyH1 SER 9 HA -0.30 0.03 0.33 -0.75 4.49 3.80 5aiyH1 SER 9 HB2 -0.35 -0.02 0.10 -0.04 3.95 3.64 5aiyH1 SER 9 HB3 -0.25 0.04 0.10 -0.04 3.93 3.78 5aiyH1 HIS 10 H -0.10 0.40 -0.56 -0.55 8.41 7.61 5aiyH1 HIS 10 HA -0.04 0.15 0.86 -0.75 4.63 4.86 5aiyH1 HIS 10 HB2 -0.02 0.11 0.10 -0.04 3.26 3.41 5aiyH1 HIS 10 HB3 -0.02 -0.04 0.09 -0.04 3.20 3.19 5aiyH1 HIS 10 HD2 -0.03 0.15 0.04 -0.04 6.97 7.08 5aiyH1 HIS 10 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.65 5aiyH1 LEU 11 H -0.02 0.29 0.01 -0.55 8.37 8.09 5aiyH1 LEU 11 HA 0.02 0.08 0.48 -0.75 4.35 4.18 5aiyH1 LEU 11 HB2 0.07 0.03 0.11 -0.04 1.64 1.81 5aiyH1 LEU 11 HB3 0.09 -0.00 0.05 -0.04 1.64 1.73 5aiyH1 LEU 11 HG 0.06 0.25 0.04 -0.04 1.64 1.95 5aiyH1 LEU 11 HD13 0.15 -0.02 -0.06 -0.04 0.93 0.95 5aiyH1 LEU 11 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.85 5aiyH1 VAL 12 H -0.19 0.45 -0.20 -0.55 8.24 7.75 5aiyH1 VAL 12 HA -0.14 0.02 0.37 -0.75 4.13 3.62 5aiyH1 VAL 12 HB 0.14 -0.01 -0.03 -0.04 2.12 2.19 5aiyH1 VAL 12 HG13 -0.62 0.05 -0.02 -0.04 0.97 0.35 5aiyH1 VAL 12 HG23 -0.18 -0.04 -0.09 -0.04 0.95 0.60 5aiyH1 GLU 13 H -0.02 0.19 -0.45 -0.55 8.60 7.77 5aiyH1 GLU 13 HA 0.35 0.05 0.33 -0.75 4.29 4.26 5aiyH1 GLU 13 HB2 0.06 0.11 0.12 -0.04 2.09 2.34 5aiyH1 GLU 13 HB3 0.10 -0.01 0.03 -0.04 1.99 2.07 5aiyH1 GLU 13 HG2 0.06 -0.03 0.08 -0.04 2.34 2.41 5aiyH1 GLU 13 HG3 0.00 0.07 0.23 -0.04 2.34 2.59 5aiyH1 ALA 14 H -0.01 0.32 -0.24 -0.55 8.40 7.92 5aiyH1 ALA 14 HA -0.10 0.06 0.46 -0.75 4.34 4.02 5aiyH1 ALA 14 HB3 -0.04 0.02 0.07 -0.04 1.41 1.42 5aiyH1 LEU 15 H -0.13 0.32 -0.37 -0.55 8.37 7.64 5aiyH1 LEU 15 HA -0.23 0.02 0.38 -0.75 4.35 3.76 5aiyH1 LEU 15 HB2 -0.53 0.07 0.26 -0.04 1.64 1.40 5aiyH1 LEU 15 HB3 -1.20 -0.02 -0.07 -0.04 1.64 0.31 5aiyH1 LEU 15 HG -0.11 0.08 -0.00 -0.04 1.64 1.57 5aiyH1 LEU 15 HD13 0.12 -0.03 -0.16 -0.04 0.93 0.83 5aiyH1 LEU 15 HD23 -0.15 -0.01 -0.03 -0.04 0.89 0.65 5aiyH1 TYR 16 H -0.28 0.53 -0.00 -0.55 8.29 7.99 5aiyH1 TYR 16 HA -0.29 0.04 0.35 -0.75 4.56 3.91 5aiyH1 TYR 16 HB2 0.03 0.13 0.05 -0.04 3.06 3.23 5aiyH1 TYR 16 HB3 -0.24 -0.07 0.05 -0.04 2.98 2.68 5aiyH1 TYR 16 HD2 -0.06 0.18 0.04 -0.04 7.15 7.28 5aiyH1 TYR 16 HE2 -0.01 -0.06 0.00 -0.04 6.85 6.74 5aiyH1 LEU 17 H -0.30 0.19 -0.78 -0.55 8.37 6.93 5aiyH1 LEU 17 HA -0.49 0.06 0.49 -0.75 4.35 3.66 5aiyH1 LEU 17 HB2 -0.33 0.27 0.17 -0.04 1.64 1.71 5aiyH1 LEU 17 HB3 -0.19 0.03 0.11 -0.04 1.64 1.55 5aiyH1 LEU 17 HG -0.25 -0.01 0.10 -0.04 1.64 1.44 5aiyH1 LEU 17 HD13 -0.15 -0.02 -0.02 -0.04 0.93 0.70 5aiyH1 LEU 17 HD23 -0.12 -0.01 -0.11 -0.04 0.89 0.61 5aiyH1 VAL 18 H -0.18 0.48 -0.17 -0.55 8.24 7.82 5aiyH1 VAL 18 HA -0.09 0.03 0.51 -0.75 4.13 3.82 5aiyH1 VAL 18 HB -0.11 0.14 0.18 -0.04 2.12 2.28 5aiyH1 VAL 18 HG13 -0.06 -0.03 -0.04 -0.04 0.97 0.80 5aiyH1 VAL 18 HG23 -0.09 -0.02 0.05 -0.04 0.95 0.85 5aiyH1 CYS 19 H -0.13 0.38 -0.18 -0.55 8.50 8.02 5aiyH1 CYS 19 HA -0.03 0.01 0.42 -0.75 4.58 4.22 5aiyH1 CYS 19 HB2 -0.02 0.06 -0.09 -0.04 2.97 2.87 5aiyH1 CYS 19 HB3 0.03 -0.12 -0.24 -0.04 2.97 2.61 5aiyH1 GLY 20 H -0.11 0.27 -0.62 -0.55 8.43 7.42 5aiyH1 GLY 20 HA2 -0.09 0.05 0.31 -0.51 4.01 3.76 5aiyH1 GLY 20 HA3 -0.04 -0.06 0.49 -0.51 4.01 3.89 5aiyH1 GLU 21 H 0.01 0.11 0.25 -0.55 8.60 8.42 5aiyH1 GLU 21 HA 0.06 0.11 0.61 -0.75 4.29 4.32 5aiyH1 GLU 21 HB2 0.03 -0.02 0.08 -0.04 2.09 2.13 5aiyH1 GLU 21 HB3 0.04 -0.03 0.10 -0.04 1.99 2.06 5aiyH1 GLU 21 HG2 0.02 0.03 -0.03 -0.04 2.34 2.32 5aiyH1 GLU 21 HG3 0.01 -0.01 0.10 -0.04 2.34 2.39 5aiyH1 ARG 22 H 0.04 0.23 -0.13 -0.55 8.46 8.05 5aiyH1 ARG 22 HA 0.06 -0.03 0.34 -0.75 4.34 3.96 5aiyH1 ARG 22 HB2 0.04 0.15 0.07 -0.04 1.90 2.12 5aiyH1 ARG 22 HB3 0.07 -0.01 0.13 -0.04 1.80 1.95 5aiyH1 ARG 22 HG2 0.04 -0.05 0.07 -0.04 1.67 1.70 5aiyH1 ARG 22 HG3 0.03 0.02 0.11 -0.04 1.67 1.79 5aiyH1 ARG 22 HD2 0.04 -0.01 0.06 -0.04 3.22 3.28 5aiyH1 ARG 22 HD3 0.03 -0.05 0.05 -0.04 3.22 3.21 5aiyH1 GLY 23 H 0.11 0.06 0.14 -0.55 8.43 8.18 5aiyH1 GLY 23 HA2 0.30 0.26 0.82 -0.51 4.01 4.87 5aiyH1 GLY 23 HA3 0.13 -0.02 0.30 -0.51 4.01 3.91 5aiyH1 PHE 24 H 0.05 0.26 0.17 -0.55 8.34 8.26 5aiyH1 PHE 24 HA -0.17 0.11 0.55 -0.75 4.62 4.36 5aiyH1 PHE 24 HB2 -0.29 -0.01 -0.01 -0.04 3.15 2.80 5aiyH1 PHE 24 HB3 -0.10 0.14 -0.33 -0.04 3.06 2.73 5aiyH1 PHE 24 HD2 -0.00 -0.00 -0.24 -0.04 7.28 6.99 5aiyH1 PHE 24 HE2 -0.07 0.01 -0.07 -0.04 7.38 7.22 5aiyH1 PHE 24 HZ -0.16 -0.00 -0.04 -0.04 7.32 7.07 5aiyH1 PHE 25 H -0.98 0.19 0.10 -0.55 8.34 7.10 5aiyH1 PHE 25 HA -0.21 0.18 0.94 -0.75 4.62 4.78 5aiyH1 PHE 25 HB2 -0.04 0.03 -0.06 -0.04 3.15 3.03 5aiyH1 PHE 25 HB3 -0.05 0.03 -0.01 -0.04 3.06 2.99 5aiyH1 PHE 25 HD2 0.01 -0.00 -0.03 -0.04 7.28 7.21 5aiyH1 PHE 25 HE2 0.03 0.02 0.02 -0.04 7.38 7.41 5aiyH1 PHE 25 HZ 0.04 0.02 0.02 -0.04 7.32 7.35 5aiyH1 TYR 26 H -0.04 0.22 0.09 -0.55 8.29 8.02 5aiyH1 TYR 26 HA 0.09 0.14 0.85 -0.75 4.56 4.89 5aiyH1 TYR 26 HB2 -0.02 0.01 -0.08 -0.04 3.06 2.94 5aiyH1 TYR 26 HB3 -0.08 0.02 0.12 -0.04 2.98 3.00 5aiyH1 TYR 26 HD2 0.11 0.03 -0.13 -0.04 7.15 7.12 5aiyH1 TYR 26 HE2 0.03 -0.01 -0.08 -0.04 6.85 6.75 5aiyH1 THR 27 H -0.28 0.21 0.00 -0.55 8.28 7.66 5aiyH1 THR 27 HA -0.06 0.26 0.89 -0.75 4.39 4.73 5aiyH1 THR 27 HB -0.04 0.04 -0.01 -0.04 4.32 4.27 5aiyH1 THR 27 HG23 0.03 0.05 -0.22 -0.04 1.22 1.03 5aiyH1 PRO 28 HA -0.19 0.07 0.44 -0.51 4.44 4.25 5aiyH1 PRO 28 HB2 0.06 -0.01 0.19 -0.04 2.28 2.48 5aiyH1 PRO 28 HB3 0.12 -0.01 0.05 -0.04 2.02 2.14 5aiyH1 PRO 28 HG2 0.08 0.04 0.03 -0.04 2.03 2.15 5aiyH1 PRO 28 HG3 0.25 0.04 -0.00 -0.04 2.03 2.27 5aiyH1 PRO 28 HD2 0.01 0.14 0.07 -0.04 3.68 3.86 5aiyH1 PRO 28 HD3 0.05 0.20 -0.16 -0.04 3.65 3.70 5aiyH1 LYS 29 H -0.08 0.60 -0.37 -0.55 8.42 8.01 5aiyH1 LYS 29 HA -0.01 0.05 0.52 -0.75 4.32 4.12 5aiyH1 LYS 29 HB2 -0.00 0.10 -0.24 -0.04 1.87 1.68 5aiyH1 LYS 29 HB3 -0.02 0.00 -0.03 -0.04 1.79 1.71 5aiyH1 LYS 29 HG2 -0.01 0.01 -0.03 -0.04 1.46 1.39 5aiyH1 LYS 29 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.42 5aiyH1 LYS 29 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 5aiyH1 LYS 29 HD3 0.00 0.01 -0.02 -0.04 1.68 1.62 5aiyH1 LYS 29 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 5aiyH1 LYS 29 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 5aiyH1 THR 30 H -0.02 0.11 -0.03 -0.55 8.28 7.80 5aiyH1 THR 30 HA -0.02 0.13 0.26 -0.75 4.39 4.01 5aiyH1 THR 30 HB -0.00 0.01 0.07 -0.04 4.32 4.36 5aiyH1 THR 30 HG23 -0.00 0.02 0.05 -0.04 1.22 1.24