============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 13 1.000 3.685 3.356 8.897 -99.200 -91.000 TRP 25 1.040 -1.858 7.487 -3.065 -99.200 -91.000 TRP6 25 1.020 -1.879 8.505 -5.193 -99.200 -91.000 TYR 29 0.840 -3.678 11.276 8.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i26A9 ALA 1 HA 0.00 -0.14 0.21 -0.75 4.34 3.66 1i26A9 ALA 1 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 1i26A9 GLU 2 H 0.01 0.00 0.07 -0.55 8.60 8.13 1i26A9 GLU 2 HA 0.00 -0.01 0.36 -0.75 4.29 3.89 1i26A9 GLU 2 HB2 0.01 -0.17 0.19 -0.04 2.09 2.08 1i26A9 GLU 2 HB3 0.01 -0.06 0.14 -0.04 1.99 2.03 1i26A9 GLU 2 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 1i26A9 GLU 2 HG3 0.01 0.49 0.02 -0.04 2.34 2.82 1i26A9 LYS 3 H 0.00 -0.04 0.13 -0.55 8.42 7.96 1i26A9 LYS 3 HA 0.00 0.11 0.35 -0.75 4.32 4.03 1i26A9 LYS 3 HB2 0.00 -0.03 0.06 -0.04 1.87 1.86 1i26A9 LYS 3 HB3 0.00 -0.11 0.20 -0.04 1.79 1.85 1i26A9 LYS 3 HG2 0.00 -0.01 0.12 -0.04 1.46 1.53 1i26A9 LYS 3 HG3 0.00 -0.02 0.06 -0.04 1.46 1.46 1i26A9 LYS 3 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1i26A9 LYS 3 HD3 0.00 -0.02 0.07 -0.04 1.68 1.69 1i26A9 LYS 3 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 1i26A9 LYS 3 HE3 0.00 0.07 -0.02 -0.04 2.99 3.00 1i26A9 ASP 4 H 0.01 0.06 0.14 -0.55 8.40 8.05 1i26A9 ASP 4 HA 0.01 0.12 0.36 -0.75 4.63 4.36 1i26A9 ASP 4 HB2 0.01 -0.07 0.15 -0.04 2.71 2.75 1i26A9 ASP 4 HB3 0.01 0.02 -0.06 -0.04 2.70 2.63 1i26A9 CYS 5 H 0.01 -0.15 -0.55 -0.55 8.50 7.26 1i26A9 CYS 5 HA 0.02 0.41 0.70 -0.75 4.58 4.96 1i26A9 CYS 5 HB2 0.01 -0.16 -0.08 -0.04 2.97 2.69 1i26A9 CYS 5 HB3 0.01 0.11 -0.16 -0.04 2.97 2.88 1i26A9 ILE 6 H 0.01 0.17 0.12 -0.55 8.25 8.00 1i26A9 ILE 6 HA 0.01 0.15 0.75 -0.75 4.18 4.34 1i26A9 ILE 6 HB 0.02 -0.00 -0.10 -0.04 1.89 1.77 1i26A9 ILE 6 HG12 0.04 0.21 -0.27 -0.04 1.49 1.43 1i26A9 ILE 6 HG13 0.03 -0.05 -0.24 -0.04 1.21 0.90 1i26A9 ILE 6 HG23 0.02 0.08 -0.33 -0.04 0.93 0.67 1i26A9 ILE 6 HD13 0.04 -0.04 -0.29 -0.04 0.88 0.55 1i26A9 ALA 7 H 0.01 0.17 0.09 -0.55 8.40 8.12 1i26A9 ALA 7 HA -0.01 0.07 0.52 -0.75 4.34 4.16 1i26A9 ALA 7 HB3 -0.00 0.04 0.06 -0.04 1.41 1.46 1i26A9 PRO 8 HA -0.02 -0.05 0.40 -0.51 4.44 4.26 1i26A9 PRO 8 HB2 -0.04 0.08 -0.03 -0.04 2.28 2.25 1i26A9 PRO 8 HB3 -0.06 0.00 0.11 -0.04 2.02 2.04 1i26A9 PRO 8 HG2 -0.03 0.07 0.13 -0.04 2.03 2.16 1i26A9 PRO 8 HG3 -0.04 0.04 0.11 -0.04 2.03 2.10 1i26A9 PRO 8 HD2 -0.02 0.09 0.26 -0.04 3.68 3.97 1i26A9 PRO 8 HD3 -0.03 0.09 0.28 -0.04 3.65 3.95 1i26A9 GLY 9 H 0.00 0.04 0.12 -0.55 8.43 8.05 1i26A9 GLY 9 HA2 0.01 0.06 0.32 -0.51 4.01 3.89 1i26A9 GLY 9 HA3 0.00 0.21 0.78 -0.51 4.01 4.49 1i26A9 ALA 10 H 0.01 0.33 -0.24 -0.55 8.40 7.96 1i26A9 ALA 10 HA 0.02 0.20 0.62 -0.75 4.34 4.43 1i26A9 ALA 10 HB3 0.02 0.07 -0.02 -0.04 1.41 1.43 1i26A9 PRO 11 HA 0.07 0.15 0.02 -0.51 4.44 4.17 1i26A9 PRO 11 HB2 0.08 0.04 0.12 -0.04 2.28 2.47 1i26A9 PRO 11 HB3 0.06 0.18 0.16 -0.04 2.02 2.38 1i26A9 PRO 11 HG2 0.04 0.01 0.11 -0.04 2.03 2.16 1i26A9 PRO 11 HG3 0.04 0.04 0.12 -0.04 2.03 2.19 1i26A9 PRO 11 HD2 0.03 0.03 0.20 -0.04 3.68 3.90 1i26A9 PRO 11 HD3 0.03 0.21 0.25 -0.04 3.65 4.10 1i26A9 CYS 12 H 0.09 0.07 0.22 -0.55 8.50 8.33 1i26A9 CYS 12 HA 0.07 0.17 0.30 -0.75 4.58 4.36 1i26A9 CYS 12 HB2 0.08 0.27 -0.03 -0.04 2.97 3.25 1i26A9 CYS 12 HB3 0.08 0.02 -0.04 -0.04 2.97 2.99 1i26A9 PHE 13 H 0.23 -0.07 -0.29 -0.55 8.34 7.66 1i26A9 PHE 13 HA 0.03 -0.12 0.33 -0.75 4.62 4.11 1i26A9 PHE 13 HB2 0.03 -0.15 0.10 -0.04 3.15 3.09 1i26A9 PHE 13 HB3 0.02 0.14 -0.04 -0.04 3.06 3.14 1i26A9 PHE 13 HD2 0.02 -0.01 -0.01 -0.04 7.28 7.25 1i26A9 PHE 13 HE2 0.02 0.02 0.01 -0.04 7.38 7.38 1i26A9 PHE 13 HZ 0.01 0.03 -0.00 -0.04 7.32 7.32 1i26A9 GLY 14 H -0.39 -0.03 0.19 -0.55 8.43 7.66 1i26A9 GLY 14 HA2 -0.25 -0.00 0.35 -0.51 4.01 3.60 1i26A9 GLY 14 HA3 -0.08 0.32 0.88 -0.51 4.01 4.62 1i26A9 THR 15 H -0.04 0.19 0.09 -0.55 8.28 7.97 1i26A9 THR 15 HA -0.04 0.23 0.84 -0.75 4.39 4.66 1i26A9 THR 15 HB -0.01 0.07 -0.07 -0.04 4.32 4.27 1i26A9 THR 15 HG23 0.02 0.00 -0.08 -0.04 1.22 1.12 1i26A9 ASP 16 H -0.05 -0.12 0.09 -0.55 8.40 7.77 1i26A9 ASP 16 HA 0.05 -0.08 0.25 -0.75 4.63 4.10 1i26A9 ASP 16 HB2 -0.03 -0.05 -0.14 -0.04 2.71 2.45 1i26A9 ASP 16 HB3 0.00 0.18 -0.02 -0.04 2.70 2.82 1i26A9 LYS 17 H 0.04 -0.04 -0.74 -0.55 8.42 7.12 1i26A9 LYS 17 HA 0.04 0.19 0.92 -0.75 4.32 4.72 1i26A9 LYS 17 HB2 0.03 0.17 0.08 -0.04 1.87 2.10 1i26A9 LYS 17 HB3 0.02 0.07 0.00 -0.04 1.79 1.84 1i26A9 LYS 17 HG2 0.02 -0.01 -0.07 -0.04 1.46 1.36 1i26A9 LYS 17 HG3 0.04 -0.20 -0.00 -0.04 1.46 1.25 1i26A9 LYS 17 HD2 0.03 -0.21 -0.35 -0.04 1.69 1.12 1i26A9 LYS 17 HD3 0.03 0.24 -0.09 -0.04 1.68 1.81 1i26A9 LYS 17 HE2 0.02 0.11 -0.80 -0.04 2.99 2.27 1i26A9 LYS 17 HE3 0.01 0.05 -0.20 -0.04 2.99 2.81 1i26A9 PRO 18 HA 0.10 -0.11 0.38 -0.51 4.44 4.30 1i26A9 PRO 18 HB2 0.10 0.27 0.22 -0.04 2.28 2.83 1i26A9 PRO 18 HB3 0.15 -0.16 0.17 -0.04 2.02 2.14 1i26A9 PRO 18 HG2 0.06 0.16 -0.01 -0.04 2.03 2.20 1i26A9 PRO 18 HG3 0.09 0.00 0.07 -0.04 2.03 2.15 1i26A9 PRO 18 HD2 0.05 0.15 0.20 -0.04 3.68 4.04 1i26A9 PRO 18 HD3 0.06 0.17 0.22 -0.04 3.65 4.06 1i26A9 CYS 19 H 0.05 0.15 0.02 -0.55 8.50 8.17 1i26A9 CYS 19 HA 0.01 0.11 0.52 -0.75 4.58 4.46 1i26A9 CYS 19 HB2 -0.05 0.15 0.02 -0.04 2.97 3.06 1i26A9 CYS 19 HB3 -0.04 -0.22 0.15 -0.04 2.97 2.81 1i26A9 CYS 20 H -0.01 0.28 0.21 -0.55 8.50 8.43 1i26A9 CYS 20 HA 0.00 0.13 0.42 -0.75 4.58 4.38 1i26A9 CYS 20 HB2 -0.01 -0.01 0.05 -0.04 2.97 2.97 1i26A9 CYS 20 HB3 -0.01 0.01 -0.05 -0.04 2.97 2.87 1i26A9 ASN 21 H -0.04 -0.03 -0.07 -0.55 8.53 7.85 1i26A9 ASN 21 HA -0.04 0.16 0.49 -0.75 4.76 4.62 1i26A9 ASN 21 HB2 -0.06 0.02 0.13 -0.04 2.88 2.92 1i26A9 ASN 21 HB3 -0.11 -0.11 0.10 -0.04 2.79 2.64 1i26A9 ASN 21 HD21 -0.15 -0.08 -0.08 -0.04 7.03 6.68 1i26A9 ASN 21 HD22 -0.09 0.09 -0.03 -0.04 7.74 7.67 1i26A9 PRO 22 HA 0.01 0.18 0.38 -0.51 4.44 4.49 1i26A9 PRO 22 HB2 0.01 0.02 0.10 -0.04 2.28 2.37 1i26A9 PRO 22 HB3 0.01 0.06 0.13 -0.04 2.02 2.17 1i26A9 PRO 22 HG2 -0.03 0.01 -0.00 -0.04 2.03 1.97 1i26A9 PRO 22 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 1i26A9 PRO 22 HD2 -0.04 0.02 0.21 -0.04 3.68 3.83 1i26A9 PRO 22 HD3 -0.02 0.23 0.24 -0.04 3.65 4.06 1i26A9 ARG 23 H -0.13 -0.10 -0.79 -0.55 8.46 6.90 1i26A9 ARG 23 HA -0.26 0.23 0.85 -0.75 4.34 4.42 1i26A9 ARG 23 HB2 -0.13 -0.04 -0.08 -0.04 1.90 1.61 1i26A9 ARG 23 HB3 -0.23 -0.01 -0.07 -0.04 1.80 1.45 1i26A9 ARG 23 HG2 -0.32 0.01 0.12 -0.04 1.67 1.44 1i26A9 ARG 23 HG3 -0.10 0.03 0.02 -0.04 1.67 1.57 1i26A9 ARG 23 HD2 -0.11 -0.02 -0.02 -0.04 3.22 3.03 1i26A9 ARG 23 HD3 -0.15 -0.01 -0.00 -0.04 3.22 3.02 1i26A9 ALA 24 H -0.22 0.20 -0.13 -0.55 8.40 7.70 1i26A9 ALA 24 HA -0.68 0.42 0.94 -0.75 4.34 4.27 1i26A9 ALA 24 HB3 -0.17 -0.07 0.10 -0.04 1.41 1.23 1i26A9 TRP 25 H -0.80 0.33 0.21 -0.55 7.97 7.17 1i26A9 TRP 25 HA 0.01 0.15 0.98 -0.75 4.62 5.01 1i26A9 TRP 25 HB2 0.01 0.03 0.10 -0.04 3.23 3.32 1i26A9 TRP 25 HB3 0.01 0.07 -0.02 -0.04 3.23 3.25 1i26A9 TRP 25 HD1 -0.01 0.04 -0.12 -0.04 7.22 7.09 1i26A9 TRP 25 HE1 -0.02 -0.04 0.02 -0.04 10.20 10.11 1i26A9 TRP 25 HE3 0.00 0.01 -0.18 -0.04 7.59 7.38 1i26A9 TRP 25 HZ2 -0.01 -0.04 0.02 -0.04 7.44 7.36 1i26A9 TRP 25 HZ3 -0.00 0.01 -0.02 -0.04 7.13 7.07 1i26A9 TRP 25 HH2 -0.01 -0.04 0.02 -0.04 7.19 7.12 1i26A9 CYS 26 H 0.26 0.16 0.10 -0.55 8.50 8.47 1i26A9 CYS 26 HA 0.14 0.04 0.37 -0.75 4.58 4.38 1i26A9 CYS 26 HB2 0.15 0.06 -0.05 -0.04 2.97 3.09 1i26A9 CYS 26 HB3 0.15 -0.07 -0.17 -0.04 2.97 2.84 1i26A9 SER 27 H 0.12 0.10 -0.01 -0.55 8.46 8.12 1i26A9 SER 27 HA 0.08 0.11 0.77 -0.75 4.49 4.70 1i26A9 SER 27 HB2 0.11 0.10 -0.26 -0.04 3.95 3.87 1i26A9 SER 27 HB3 0.07 -0.08 0.14 -0.04 3.93 4.02 1i26A9 SER 28 H 0.02 0.28 0.00 -0.55 8.46 8.21 1i26A9 SER 28 HA -0.65 0.01 0.48 -0.75 4.49 3.58 1i26A9 SER 28 HB2 -0.73 0.09 0.05 -0.04 3.95 3.32 1i26A9 SER 28 HB3 0.03 -0.01 0.09 -0.04 3.93 4.00 1i26A9 TYR 29 H 0.08 0.05 -0.33 -0.55 8.29 7.53 1i26A9 TYR 29 HA -0.11 0.07 0.31 -0.75 4.56 4.07 1i26A9 TYR 29 HB2 -0.05 -0.06 0.04 -0.04 3.06 2.95 1i26A9 TYR 29 HB3 -0.05 0.08 -0.11 -0.04 2.98 2.87 1i26A9 TYR 29 HD2 -0.04 -0.01 -0.04 -0.04 7.15 7.02 1i26A9 TYR 29 HE2 -0.02 0.00 -0.01 -0.04 6.85 6.78 1i26A9 ALA 30 H 0.01 0.17 -0.54 -0.55 8.40 7.50 1i26A9 ALA 30 HA -0.08 0.19 0.71 -0.75 4.34 4.41 1i26A9 ALA 30 HB3 0.03 0.00 -0.00 -0.04 1.41 1.40 1i26A9 ASN 31 H -0.23 0.17 -0.14 -0.55 8.53 7.79 1i26A9 ASN 31 HA -0.07 -0.21 0.39 -0.75 4.76 4.12 1i26A9 ASN 31 HB2 -0.03 0.01 0.02 -0.04 2.88 2.84 1i26A9 ASN 31 HB3 0.01 0.16 -0.04 -0.04 2.79 2.88 1i26A9 ASN 31 HD21 0.11 0.00 0.00 -0.04 7.03 7.11 1i26A9 ASN 31 HD22 0.12 0.10 -0.01 -0.04 7.74 7.92 1i26A9 LYS 32 H 0.05 0.15 0.05 -0.55 8.42 8.11 1i26A9 LYS 32 HA 0.06 -0.01 0.29 -0.75 4.32 3.91 1i26A9 LYS 32 HB2 0.03 -0.03 -0.11 -0.04 1.87 1.72 1i26A9 LYS 32 HB3 0.03 0.25 0.14 -0.04 1.79 2.17 1i26A9 LYS 32 HG2 0.02 0.40 -0.45 -0.04 1.46 1.39 1i26A9 LYS 32 HG3 0.03 -0.19 -0.50 -0.04 1.46 0.76 1i26A9 LYS 32 HD2 0.04 -0.02 -0.15 -0.04 1.69 1.52 1i26A9 LYS 32 HD3 0.03 0.01 -0.08 -0.04 1.68 1.60 1i26A9 LYS 32 HE2 0.04 -0.09 -0.10 -0.04 2.99 2.81 1i26A9 LYS 32 HE3 0.03 -0.06 -0.05 -0.04 2.99 2.88 1i26A9 CYS 33 H 0.04 0.35 0.08 -0.55 8.50 8.42 1i26A9 CYS 33 HA 0.08 0.06 0.49 -0.75 4.58 4.47 1i26A9 CYS 33 HB2 0.03 0.18 0.10 -0.04 2.97 3.24 1i26A9 CYS 33 HB3 -0.00 -0.19 0.06 -0.04 2.97 2.80 1i26A9 LEU 34 H -0.00 0.35 0.16 -0.55 8.37 8.32 1i26A9 LEU 34 HA 0.01 0.25 0.68 -0.75 4.35 4.54 1i26A9 LEU 34 HB2 0.08 -0.06 0.11 -0.04 1.64 1.72 1i26A9 LEU 34 HB3 0.07 0.01 0.08 -0.04 1.64 1.75 1i26A9 LEU 34 HG 0.24 0.05 -0.54 -0.04 1.64 1.35 1i26A9 LEU 34 HD13 0.38 0.01 -0.05 -0.04 0.93 1.23 1i26A9 LEU 34 HD23 0.08 0.06 -0.11 -0.04 0.89 0.88