============================================================================= 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 3.026 2.057 10.428 -99.200 -91.000 TRP 25 1.040 -1.077 7.670 -2.676 -99.200 -91.000 TRP6 25 1.020 -0.719 9.025 -4.575 -99.200 -91.000 TYR 29 0.840 -1.705 10.971 9.072 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i26A16 ALA 1 HA 0.01 -0.04 0.19 -0.75 4.34 3.75 1i26A16 ALA 1 HB3 0.01 -0.02 0.07 -0.04 1.41 1.43 1i26A16 GLU 2 H 0.02 0.06 0.06 -0.55 8.60 8.19 1i26A16 GLU 2 HA 0.01 0.00 0.47 -0.75 4.29 4.02 1i26A16 GLU 2 HB2 0.02 -0.00 0.07 -0.04 2.09 2.14 1i26A16 GLU 2 HB3 0.02 0.17 0.02 -0.04 1.99 2.16 1i26A16 GLU 2 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 1i26A16 GLU 2 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 1i26A16 LYS 3 H 0.01 0.02 0.16 -0.55 8.42 8.05 1i26A16 LYS 3 HA 0.01 0.13 0.41 -0.75 4.32 4.12 1i26A16 LYS 3 HB2 0.01 0.00 0.13 -0.04 1.87 1.97 1i26A16 LYS 3 HB3 0.01 -0.11 0.22 -0.04 1.79 1.87 1i26A16 LYS 3 HG2 0.01 -0.01 0.14 -0.04 1.46 1.55 1i26A16 LYS 3 HG3 0.00 -0.02 0.07 -0.04 1.46 1.47 1i26A16 LYS 3 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 1i26A16 LYS 3 HD3 0.01 0.10 -0.03 -0.04 1.68 1.71 1i26A16 LYS 3 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 1i26A16 LYS 3 HE3 0.00 0.03 0.00 -0.04 2.99 2.98 1i26A16 ASP 4 H 0.01 0.07 0.14 -0.55 8.40 8.07 1i26A16 ASP 4 HA 0.01 0.11 0.35 -0.75 4.63 4.36 1i26A16 ASP 4 HB2 0.01 -0.06 0.15 -0.04 2.71 2.76 1i26A16 ASP 4 HB3 0.01 0.02 -0.06 -0.04 2.70 2.63 1i26A16 CYS 5 H 0.01 -0.07 -0.41 -0.55 8.50 7.47 1i26A16 CYS 5 HA 0.01 0.38 0.75 -0.75 4.58 4.96 1i26A16 CYS 5 HB2 0.00 -0.05 -0.08 -0.04 2.97 2.81 1i26A16 CYS 5 HB3 0.01 0.06 -0.18 -0.04 2.97 2.81 1i26A16 ILE 6 H 0.01 0.37 0.10 -0.55 8.25 8.19 1i26A16 ILE 6 HA 0.01 0.15 0.89 -0.75 4.18 4.48 1i26A16 ILE 6 HB 0.02 -0.04 -0.05 -0.04 1.89 1.78 1i26A16 ILE 6 HG12 0.04 0.10 -0.15 -0.04 1.49 1.43 1i26A16 ILE 6 HG13 0.02 0.03 -0.19 -0.04 1.21 1.03 1i26A16 ILE 6 HG23 0.03 0.01 -0.29 -0.04 0.93 0.64 1i26A16 ILE 6 HD13 0.03 -0.06 -0.39 -0.04 0.88 0.41 1i26A16 ALA 7 H 0.01 0.15 0.10 -0.55 8.40 8.12 1i26A16 ALA 7 HA -0.00 0.07 0.50 -0.75 4.34 4.16 1i26A16 ALA 7 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 1i26A16 PRO 8 HA 0.00 -0.06 0.39 -0.51 4.44 4.26 1i26A16 PRO 8 HB2 -0.01 0.08 -0.03 -0.04 2.28 2.28 1i26A16 PRO 8 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.04 1i26A16 PRO 8 HG2 -0.01 0.07 0.13 -0.04 2.03 2.17 1i26A16 PRO 8 HG3 -0.03 0.04 0.10 -0.04 2.03 2.11 1i26A16 PRO 8 HD2 -0.01 0.10 0.25 -0.04 3.68 3.98 1i26A16 PRO 8 HD3 -0.02 0.10 0.26 -0.04 3.65 3.94 1i26A16 GLY 9 H 0.02 0.03 0.15 -0.55 8.43 8.08 1i26A16 GLY 9 HA2 0.03 0.06 0.37 -0.51 4.01 3.95 1i26A16 GLY 9 HA3 0.02 0.21 0.77 -0.51 4.01 4.49 1i26A16 ALA 10 H 0.02 0.33 -0.36 -0.55 8.40 7.84 1i26A16 ALA 10 HA 0.03 0.15 0.44 -0.75 4.34 4.19 1i26A16 ALA 10 HB3 0.02 0.01 -0.02 -0.04 1.41 1.38 1i26A16 PRO 11 HA 0.08 0.13 0.20 -0.51 4.44 4.34 1i26A16 PRO 11 HB2 0.05 0.01 0.14 -0.04 2.28 2.43 1i26A16 PRO 11 HB3 0.04 0.12 0.13 -0.04 2.02 2.26 1i26A16 PRO 11 HG2 0.03 0.03 0.12 -0.04 2.03 2.18 1i26A16 PRO 11 HG3 0.02 0.05 0.11 -0.04 2.03 2.17 1i26A16 PRO 11 HD2 0.03 0.06 0.16 -0.04 3.68 3.89 1i26A16 PRO 11 HD3 0.03 0.18 0.21 -0.04 3.65 4.02 1i26A16 CYS 12 H 0.09 0.23 0.14 -0.55 8.50 8.41 1i26A16 CYS 12 HA 0.07 0.27 0.51 -0.75 4.58 4.69 1i26A16 CYS 12 HB2 0.05 0.10 -0.12 -0.04 2.97 2.97 1i26A16 CYS 12 HB3 0.07 -0.13 -0.13 -0.04 2.97 2.74 1i26A16 PHE 13 H 0.20 0.02 -0.33 -0.55 8.34 7.67 1i26A16 PHE 13 HA 0.04 -0.21 0.31 -0.75 4.62 4.00 1i26A16 PHE 13 HB2 0.02 -0.04 0.12 -0.04 3.15 3.22 1i26A16 PHE 13 HB3 0.02 0.12 -0.04 -0.04 3.06 3.12 1i26A16 PHE 13 HD2 0.01 0.01 -0.15 -0.04 7.28 7.11 1i26A16 PHE 13 HE2 -0.01 0.08 -0.02 -0.04 7.38 7.39 1i26A16 PHE 13 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26 1i26A16 GLY 14 H -0.53 -0.01 0.14 -0.55 8.43 7.48 1i26A16 GLY 14 HA2 -0.19 0.04 0.36 -0.51 4.01 3.72 1i26A16 GLY 14 HA3 0.04 0.31 0.92 -0.51 4.01 4.78 1i26A16 THR 15 H -0.05 0.19 -0.19 -0.55 8.28 7.69 1i26A16 THR 15 HA 0.00 -0.04 0.18 -0.75 4.39 3.79 1i26A16 THR 15 HB -0.07 -0.16 -0.14 -0.04 4.32 3.92 1i26A16 THR 15 HG23 -0.05 0.03 -0.14 -0.04 1.22 1.01 1i26A16 ASP 16 H 0.01 0.09 -0.83 -0.55 8.40 7.12 1i26A16 ASP 16 HA 0.01 0.11 0.46 -0.75 4.63 4.46 1i26A16 ASP 16 HB2 0.02 0.01 0.01 -0.04 2.71 2.71 1i26A16 ASP 16 HB3 0.03 0.04 -0.04 -0.04 2.70 2.69 1i26A16 LYS 17 H 0.03 -0.14 -1.00 -0.55 8.42 6.76 1i26A16 LYS 17 HA 0.03 0.14 0.41 -0.75 4.32 4.15 1i26A16 LYS 17 HB2 0.03 0.12 -0.33 -0.04 1.87 1.65 1i26A16 LYS 17 HB3 0.03 -0.13 -0.05 -0.04 1.79 1.60 1i26A16 LYS 17 HG2 0.02 -0.03 -0.13 -0.04 1.46 1.27 1i26A16 LYS 17 HG3 0.02 0.13 0.09 -0.04 1.46 1.66 1i26A16 LYS 17 HD2 0.02 -0.20 -0.30 -0.04 1.69 1.17 1i26A16 LYS 17 HD3 0.02 -0.01 -0.81 -0.04 1.68 0.84 1i26A16 LYS 17 HE2 0.02 -0.03 -0.10 -0.04 2.99 2.83 1i26A16 LYS 17 HE3 0.02 -0.06 -0.09 -0.04 2.99 2.82 1i26A16 PRO 18 HA 0.08 -0.16 0.36 -0.51 4.44 4.21 1i26A16 PRO 18 HB2 0.07 0.29 0.18 -0.04 2.28 2.79 1i26A16 PRO 18 HB3 0.12 -0.13 0.21 -0.04 2.02 2.17 1i26A16 PRO 18 HG2 0.04 0.13 -0.03 -0.04 2.03 2.13 1i26A16 PRO 18 HG3 0.06 0.02 0.05 -0.04 2.03 2.13 1i26A16 PRO 18 HD2 0.03 0.19 0.11 -0.04 3.68 3.97 1i26A16 PRO 18 HD3 0.04 0.16 0.05 -0.04 3.65 3.86 1i26A16 CYS 19 H 0.04 0.14 0.04 -0.55 8.50 8.18 1i26A16 CYS 19 HA 0.01 0.18 0.50 -0.75 4.58 4.52 1i26A16 CYS 19 HB2 -0.05 0.12 -0.11 -0.04 2.97 2.89 1i26A16 CYS 19 HB3 -0.05 -0.16 0.05 -0.04 2.97 2.77 1i26A16 CYS 20 H -0.01 0.30 0.19 -0.55 8.50 8.44 1i26A16 CYS 20 HA -0.00 0.10 0.32 -0.75 4.58 4.24 1i26A16 CYS 20 HB2 -0.01 0.01 0.04 -0.04 2.97 2.97 1i26A16 CYS 20 HB3 -0.01 -0.01 -0.06 -0.04 2.97 2.85 1i26A16 ASN 21 H -0.04 -0.05 -0.23 -0.55 8.53 7.66 1i26A16 ASN 21 HA -0.04 0.15 0.48 -0.75 4.76 4.59 1i26A16 ASN 21 HB2 -0.06 0.01 0.10 -0.04 2.88 2.89 1i26A16 ASN 21 HB3 -0.11 -0.10 0.08 -0.04 2.79 2.62 1i26A16 ASN 21 HD21 -0.15 -0.07 -0.09 -0.04 7.03 6.68 1i26A16 ASN 21 HD22 -0.10 0.08 -0.03 -0.04 7.74 7.65 1i26A16 PRO 22 HA -0.02 0.18 0.39 -0.51 4.44 4.48 1i26A16 PRO 22 HB2 -0.02 0.02 0.11 -0.04 2.28 2.34 1i26A16 PRO 22 HB3 -0.02 0.06 0.13 -0.04 2.02 2.15 1i26A16 PRO 22 HG2 -0.05 0.01 -0.00 -0.04 2.03 1.95 1i26A16 PRO 22 HG3 -0.03 0.04 0.08 -0.04 2.03 2.08 1i26A16 PRO 22 HD2 -0.05 0.01 0.21 -0.04 3.68 3.81 1i26A16 PRO 22 HD3 -0.03 0.23 0.24 -0.04 3.65 4.05 1i26A16 ARG 23 H -0.14 -0.09 -0.80 -0.55 8.46 6.87 1i26A16 ARG 23 HA -0.30 0.23 0.86 -0.75 4.34 4.38 1i26A16 ARG 23 HB2 -0.16 -0.07 -0.03 -0.04 1.90 1.60 1i26A16 ARG 23 HB3 -0.28 0.00 0.02 -0.04 1.80 1.50 1i26A16 ARG 23 HG2 -0.15 -0.00 0.03 -0.04 1.67 1.50 1i26A16 ARG 23 HG3 -0.11 0.11 -0.16 -0.04 1.67 1.47 1i26A16 ARG 23 HD2 -0.08 -0.03 -0.08 -0.04 3.22 3.00 1i26A16 ARG 23 HD3 -0.09 -0.01 -0.03 -0.04 3.22 3.04 1i26A16 ALA 24 H -0.23 0.21 -0.11 -0.55 8.40 7.73 1i26A16 ALA 24 HA -0.64 0.32 0.95 -0.75 4.34 4.22 1i26A16 ALA 24 HB3 -0.16 -0.09 0.09 -0.04 1.41 1.21 1i26A16 TRP 25 H -0.65 0.31 0.23 -0.55 7.97 7.31 1i26A16 TRP 25 HA -0.01 0.13 1.01 -0.75 4.62 5.00 1i26A16 TRP 25 HB2 -0.02 0.04 0.10 -0.04 3.23 3.31 1i26A16 TRP 25 HB3 -0.01 0.08 -0.00 -0.04 3.23 3.25 1i26A16 TRP 25 HD1 -0.02 -0.02 -0.08 -0.04 7.22 7.07 1i26A16 TRP 25 HE1 -0.02 -0.03 0.02 -0.04 10.20 10.13 1i26A16 TRP 25 HE3 -0.01 0.01 -0.13 -0.04 7.59 7.42 1i26A16 TRP 25 HZ2 -0.02 -0.04 0.02 -0.04 7.44 7.36 1i26A16 TRP 25 HZ3 -0.01 0.00 -0.02 -0.04 7.13 7.06 1i26A16 TRP 25 HH2 -0.01 -0.03 0.01 -0.04 7.19 7.12 1i26A16 CYS 26 H 0.21 0.16 0.16 -0.55 8.50 8.48 1i26A16 CYS 26 HA 0.11 0.03 0.40 -0.75 4.58 4.36 1i26A16 CYS 26 HB2 0.07 0.10 -0.01 -0.04 2.97 3.08 1i26A16 CYS 26 HB3 0.03 -0.01 -0.04 -0.04 2.97 2.91 1i26A16 SER 27 H 0.08 0.13 -0.07 -0.55 8.46 8.05 1i26A16 SER 27 HA 0.05 0.14 0.80 -0.75 4.49 4.73 1i26A16 SER 27 HB2 0.12 0.07 -0.21 -0.04 3.95 3.90 1i26A16 SER 27 HB3 0.10 0.02 0.20 -0.04 3.93 4.21 1i26A16 SER 28 H -0.05 0.29 -0.03 -0.55 8.46 8.12 1i26A16 SER 28 HA -0.10 -0.01 0.54 -0.75 4.49 4.17 1i26A16 SER 28 HB2 -0.36 0.00 0.10 -0.04 3.95 3.65 1i26A16 SER 28 HB3 -0.46 0.19 -0.03 -0.04 3.93 3.59 1i26A16 TYR 29 H 0.15 0.04 -0.41 -0.55 8.29 7.52 1i26A16 TYR 29 HA 0.01 0.08 0.32 -0.75 4.56 4.23 1i26A16 TYR 29 HB2 -0.01 -0.06 0.05 -0.04 3.06 3.00 1i26A16 TYR 29 HB3 0.02 0.08 -0.09 -0.04 2.98 2.96 1i26A16 TYR 29 HD2 -0.01 -0.01 -0.05 -0.04 7.15 7.04 1i26A16 TYR 29 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.80 1i26A16 ALA 30 H 0.19 0.17 -0.45 -0.55 8.40 7.77 1i26A16 ALA 30 HA 0.11 0.21 0.76 -0.75 4.34 4.67 1i26A16 ALA 30 HB3 0.12 0.01 -0.01 -0.04 1.41 1.49 1i26A16 ASN 31 H 0.26 0.12 -0.25 -0.55 8.53 8.12 1i26A16 ASN 31 HA 0.33 -0.26 0.42 -0.75 4.76 4.50 1i26A16 ASN 31 HB2 0.26 0.02 0.04 -0.04 2.88 3.16 1i26A16 ASN 31 HB3 0.11 0.16 -0.13 -0.04 2.79 2.88 1i26A16 ASN 31 HD21 -0.06 0.01 -0.00 -0.04 7.03 6.94 1i26A16 ASN 31 HD22 0.04 0.08 -0.02 -0.04 7.74 7.79 1i26A16 LYS 32 H 0.12 0.08 -0.02 -0.55 8.42 8.05 1i26A16 LYS 32 HA 0.08 0.20 0.36 -0.75 4.32 4.20 1i26A16 LYS 32 HB2 0.06 -0.02 0.02 -0.04 1.87 1.88 1i26A16 LYS 32 HB3 0.07 0.28 0.28 -0.04 1.79 2.38 1i26A16 LYS 32 HG2 0.08 0.30 -0.34 -0.04 1.46 1.47 1i26A16 LYS 32 HG3 0.10 -0.20 -0.54 -0.04 1.46 0.78 1i26A16 LYS 32 HD2 0.08 -0.13 -0.12 -0.04 1.69 1.49 1i26A16 LYS 32 HD3 0.06 0.15 -0.12 -0.04 1.68 1.73 1i26A16 LYS 32 HE2 0.06 0.06 -0.04 -0.04 2.99 3.03 1i26A16 LYS 32 HE3 0.06 -0.07 -0.03 -0.04 2.99 2.90 1i26A16 CYS 33 H 0.05 0.29 0.10 -0.55 8.50 8.40 1i26A16 CYS 33 HA 0.08 0.00 0.49 -0.75 4.58 4.40 1i26A16 CYS 33 HB2 0.04 0.16 0.09 -0.04 2.97 3.21 1i26A16 CYS 33 HB3 0.02 -0.15 0.05 -0.04 2.97 2.84 1i26A16 LEU 34 H 0.04 0.26 0.10 -0.55 8.37 8.23 1i26A16 LEU 34 HA 0.04 0.25 0.69 -0.75 4.35 4.57 1i26A16 LEU 34 HB2 0.20 -0.01 0.18 -0.04 1.64 1.97 1i26A16 LEU 34 HB3 0.10 0.00 0.10 -0.04 1.64 1.80 1i26A16 LEU 34 HG 0.24 0.02 -0.46 -0.04 1.64 1.40 1i26A16 LEU 34 HD13 0.39 0.00 -0.06 -0.04 0.93 1.22 1i26A16 LEU 34 HD23 0.10 0.06 -0.09 -0.04 0.89 0.92