============================================================================= 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 2.677 3.468 10.370 -99.200 -91.000 TRP 25 1.040 -2.431 7.391 -2.770 -99.200 -91.000 TRP6 25 1.020 -2.634 8.419 -4.882 -99.200 -91.000 TYR 29 0.840 -2.993 11.342 8.628 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i26A11 ALA 1 HA -0.00 -0.05 0.18 -0.75 4.34 3.71 1i26A11 ALA 1 HB3 -0.00 -0.03 -0.04 -0.04 1.41 1.30 1i26A11 GLU 2 H 0.00 0.09 0.06 -0.55 8.60 8.20 1i26A11 GLU 2 HA 0.01 0.10 0.45 -0.75 4.29 4.09 1i26A11 GLU 2 HB2 0.00 -0.06 0.07 -0.04 2.09 2.06 1i26A11 GLU 2 HB3 0.00 0.05 0.11 -0.04 1.99 2.11 1i26A11 GLU 2 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 1i26A11 GLU 2 HG3 0.00 0.00 0.03 -0.04 2.34 2.34 1i26A11 LYS 3 H 0.00 -0.15 -0.58 -0.55 8.42 7.14 1i26A11 LYS 3 HA 0.00 0.05 0.26 -0.75 4.32 3.88 1i26A11 LYS 3 HB2 0.00 -0.01 0.13 -0.04 1.87 1.95 1i26A11 LYS 3 HB3 0.00 -0.03 0.03 -0.04 1.79 1.75 1i26A11 LYS 3 HG2 0.00 0.05 -0.27 -0.04 1.46 1.20 1i26A11 LYS 3 HG3 0.00 -0.07 0.02 -0.04 1.46 1.37 1i26A11 LYS 3 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.65 1i26A11 LYS 3 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.58 1i26A11 LYS 3 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.95 1i26A11 LYS 3 HE3 -0.00 -0.00 -0.06 -0.04 2.99 2.89 1i26A11 ASP 4 H 0.00 0.03 0.09 -0.55 8.40 7.98 1i26A11 ASP 4 HA 0.01 0.05 0.34 -0.75 4.63 4.28 1i26A11 ASP 4 HB2 0.00 -0.09 0.14 -0.04 2.71 2.72 1i26A11 ASP 4 HB3 0.01 0.04 -0.07 -0.04 2.70 2.64 1i26A11 CYS 5 H 0.00 -0.21 -0.77 -0.55 8.50 6.98 1i26A11 CYS 5 HA 0.01 0.16 0.50 -0.75 4.58 4.50 1i26A11 CYS 5 HB2 0.00 -0.03 -0.01 -0.04 2.97 2.90 1i26A11 CYS 5 HB3 0.00 -0.08 -0.07 -0.04 2.97 2.79 1i26A11 ILE 6 H 0.01 0.12 0.10 -0.55 8.25 7.92 1i26A11 ILE 6 HA 0.01 0.21 0.83 -0.75 4.18 4.49 1i26A11 ILE 6 HB 0.02 -0.06 -0.16 -0.04 1.89 1.65 1i26A11 ILE 6 HG12 0.02 0.37 -0.22 -0.04 1.49 1.62 1i26A11 ILE 6 HG13 0.01 -0.01 -0.14 -0.04 1.21 1.03 1i26A11 ILE 6 HG23 0.02 0.02 -0.22 -0.04 0.93 0.71 1i26A11 ILE 6 HD13 0.02 -0.08 -0.22 -0.04 0.88 0.56 1i26A11 ALA 7 H 0.01 0.13 -0.07 -0.55 8.40 7.92 1i26A11 ALA 7 HA -0.01 0.16 0.46 -0.75 4.34 4.20 1i26A11 ALA 7 HB3 -0.00 -0.02 -0.03 -0.04 1.41 1.31 1i26A11 PRO 8 HA -0.01 -0.05 0.40 -0.51 4.44 4.26 1i26A11 PRO 8 HB2 -0.02 0.07 -0.02 -0.04 2.28 2.26 1i26A11 PRO 8 HB3 -0.04 -0.01 0.09 -0.04 2.02 2.01 1i26A11 PRO 8 HG2 -0.02 0.05 0.12 -0.04 2.03 2.14 1i26A11 PRO 8 HG3 -0.03 0.03 0.10 -0.04 2.03 2.09 1i26A11 PRO 8 HD2 -0.01 0.11 0.23 -0.04 3.68 3.97 1i26A11 PRO 8 HD3 -0.02 0.11 0.23 -0.04 3.65 3.93 1i26A11 GLY 9 H 0.01 0.08 0.19 -0.55 8.43 8.16 1i26A11 GLY 9 HA2 0.02 0.04 0.39 -0.51 4.01 3.95 1i26A11 GLY 9 HA3 0.01 0.18 0.75 -0.51 4.01 4.45 1i26A11 ALA 10 H 0.01 0.34 -0.38 -0.55 8.40 7.83 1i26A11 ALA 10 HA 0.02 0.13 0.46 -0.75 4.34 4.20 1i26A11 ALA 10 HB3 0.02 0.07 -0.02 -0.04 1.41 1.43 1i26A11 PRO 11 HA 0.08 0.12 0.20 -0.51 4.44 4.34 1i26A11 PRO 11 HB2 0.05 0.01 0.14 -0.04 2.28 2.44 1i26A11 PRO 11 HB3 0.04 0.11 0.12 -0.04 2.02 2.24 1i26A11 PRO 11 HG2 0.03 0.04 0.12 -0.04 2.03 2.18 1i26A11 PRO 11 HG3 0.02 0.04 0.11 -0.04 2.03 2.15 1i26A11 PRO 11 HD2 0.02 0.08 0.15 -0.04 3.68 3.89 1i26A11 PRO 11 HD3 0.02 0.18 0.20 -0.04 3.65 4.01 1i26A11 CYS 12 H 0.08 0.23 0.14 -0.55 8.50 8.41 1i26A11 CYS 12 HA 0.07 0.28 0.44 -0.75 4.58 4.62 1i26A11 CYS 12 HB2 0.05 0.24 -0.01 -0.04 2.97 3.21 1i26A11 CYS 12 HB3 0.05 0.08 -0.08 -0.04 2.97 2.97 1i26A11 PHE 13 H 0.21 0.03 -0.41 -0.55 8.34 7.61 1i26A11 PHE 13 HA 0.04 -0.20 0.27 -0.75 4.62 3.98 1i26A11 PHE 13 HB2 0.02 -0.06 0.12 -0.04 3.15 3.19 1i26A11 PHE 13 HB3 0.02 0.12 0.05 -0.04 3.06 3.21 1i26A11 PHE 13 HD2 0.02 -0.02 -0.06 -0.04 7.28 7.17 1i26A11 PHE 13 HE2 -0.01 0.09 -0.02 -0.04 7.38 7.40 1i26A11 PHE 13 HZ -0.02 -0.00 -0.04 -0.04 7.32 7.22 1i26A11 GLY 14 H -0.20 -0.09 0.12 -0.55 8.43 7.72 1i26A11 GLY 14 HA2 -0.03 0.06 0.39 -0.51 4.01 3.92 1i26A11 GLY 14 HA3 0.04 0.21 0.52 -0.51 4.01 4.27 1i26A11 THR 15 H -0.02 0.36 0.10 -0.55 8.28 8.17 1i26A11 THR 15 HA -0.00 -0.03 0.31 -0.75 4.39 3.91 1i26A11 THR 15 HB -0.02 -0.01 0.13 -0.04 4.32 4.37 1i26A11 THR 15 HG23 -0.11 -0.00 -0.28 -0.04 1.22 0.78 1i26A11 ASP 16 H 0.01 0.09 -0.81 -0.55 8.40 7.14 1i26A11 ASP 16 HA 0.01 0.12 0.48 -0.75 4.63 4.48 1i26A11 ASP 16 HB2 0.01 0.01 0.15 -0.04 2.71 2.84 1i26A11 ASP 16 HB3 0.01 0.01 0.03 -0.04 2.70 2.71 1i26A11 LYS 17 H 0.02 -0.12 -0.98 -0.55 8.42 6.79 1i26A11 LYS 17 HA 0.02 0.12 0.41 -0.75 4.32 4.11 1i26A11 LYS 17 HB2 0.02 0.12 0.01 -0.04 1.87 1.98 1i26A11 LYS 17 HB3 0.02 0.16 0.03 -0.04 1.79 1.96 1i26A11 LYS 17 HG2 0.03 -0.23 -0.38 -0.04 1.46 0.83 1i26A11 LYS 17 HG3 0.03 -0.04 -0.00 -0.04 1.46 1.41 1i26A11 LYS 17 HD2 0.03 -0.01 -0.10 -0.04 1.69 1.57 1i26A11 LYS 17 HD3 0.02 0.18 -0.07 -0.04 1.68 1.76 1i26A11 LYS 17 HE2 0.02 0.07 -0.12 -0.04 2.99 2.92 1i26A11 LYS 17 HE3 0.03 -0.10 -0.13 -0.04 2.99 2.76 1i26A11 PRO 18 HA 0.05 -0.11 0.41 -0.51 4.44 4.27 1i26A11 PRO 18 HB2 0.04 0.30 0.20 -0.04 2.28 2.79 1i26A11 PRO 18 HB3 0.08 -0.14 0.19 -0.04 2.02 2.10 1i26A11 PRO 18 HG2 0.03 0.13 -0.06 -0.04 2.03 2.09 1i26A11 PRO 18 HG3 0.05 0.01 0.04 -0.04 2.03 2.08 1i26A11 PRO 18 HD2 0.02 0.14 0.08 -0.04 3.68 3.88 1i26A11 PRO 18 HD3 0.03 0.15 0.04 -0.04 3.65 3.82 1i26A11 CYS 19 H 0.01 0.18 0.09 -0.55 8.50 8.23 1i26A11 CYS 19 HA -0.00 0.31 0.56 -0.75 4.58 4.69 1i26A11 CYS 19 HB2 -0.05 0.00 0.06 -0.04 2.97 2.94 1i26A11 CYS 19 HB3 -0.06 -0.20 0.07 -0.04 2.97 2.74 1i26A11 CYS 20 H -0.02 0.39 0.20 -0.55 8.50 8.52 1i26A11 CYS 20 HA -0.01 0.08 0.34 -0.75 4.58 4.23 1i26A11 CYS 20 HB2 -0.01 0.16 0.09 -0.04 2.97 3.17 1i26A11 CYS 20 HB3 -0.02 -0.04 -0.05 -0.04 2.97 2.81 1i26A11 ASN 21 H -0.04 -0.04 -0.39 -0.55 8.53 7.50 1i26A11 ASN 21 HA -0.05 0.14 0.47 -0.75 4.76 4.57 1i26A11 ASN 21 HB2 -0.07 0.02 0.09 -0.04 2.88 2.87 1i26A11 ASN 21 HB3 -0.12 -0.11 0.06 -0.04 2.79 2.58 1i26A11 ASN 21 HD21 -0.06 0.01 0.01 -0.04 7.03 6.95 1i26A11 ASN 21 HD22 -0.05 0.05 0.05 -0.04 7.74 7.76 1i26A11 PRO 22 HA -0.02 0.16 0.38 -0.51 4.44 4.46 1i26A11 PRO 22 HB2 -0.01 0.01 0.11 -0.04 2.28 2.35 1i26A11 PRO 22 HB3 -0.01 0.05 0.13 -0.04 2.02 2.15 1i26A11 PRO 22 HG2 -0.04 0.01 -0.00 -0.04 2.03 1.96 1i26A11 PRO 22 HG3 -0.02 0.04 0.08 -0.04 2.03 2.08 1i26A11 PRO 22 HD2 -0.05 0.02 0.21 -0.04 3.68 3.82 1i26A11 PRO 22 HD3 -0.03 0.23 0.24 -0.04 3.65 4.06 1i26A11 ARG 23 H -0.12 -0.06 -0.83 -0.55 8.46 6.90 1i26A11 ARG 23 HA -0.13 0.21 0.73 -0.75 4.34 4.39 1i26A11 ARG 23 HB2 -0.23 -0.00 0.13 -0.04 1.90 1.75 1i26A11 ARG 23 HB3 -0.10 0.03 -0.17 -0.04 1.80 1.52 1i26A11 ARG 23 HG2 -0.13 -0.05 -0.10 -0.04 1.67 1.36 1i26A11 ARG 23 HG3 -0.25 0.04 -0.28 -0.04 1.67 1.14 1i26A11 ARG 23 HD2 -0.10 0.01 -0.03 -0.04 3.22 3.06 1i26A11 ARG 23 HD3 -0.11 -0.01 -0.04 -0.04 3.22 3.01 1i26A11 ALA 24 H -0.18 0.35 -0.12 -0.55 8.40 7.91 1i26A11 ALA 24 HA -0.64 0.38 0.93 -0.75 4.34 4.26 1i26A11 ALA 24 HB3 -0.17 -0.05 0.09 -0.04 1.41 1.24 1i26A11 TRP 25 H -1.02 0.32 0.20 -0.55 7.97 6.92 1i26A11 TRP 25 HA -0.01 0.16 0.91 -0.75 4.62 4.93 1i26A11 TRP 25 HB2 -0.01 0.06 0.08 -0.04 3.23 3.31 1i26A11 TRP 25 HB3 -0.01 0.04 0.03 -0.04 3.23 3.25 1i26A11 TRP 25 HD1 -0.01 -0.01 -0.09 -0.04 7.22 7.07 1i26A11 TRP 25 HE1 -0.02 -0.04 0.03 -0.04 10.20 10.13 1i26A11 TRP 25 HE3 -0.01 -0.01 -0.10 -0.04 7.59 7.42 1i26A11 TRP 25 HZ2 -0.02 -0.04 0.03 -0.04 7.44 7.38 1i26A11 TRP 25 HZ3 -0.01 -0.01 -0.00 -0.04 7.13 7.07 1i26A11 TRP 25 HH2 -0.01 -0.03 0.03 -0.04 7.19 7.13 1i26A11 CYS 26 H 0.19 0.16 0.18 -0.55 8.50 8.48 1i26A11 CYS 26 HA 0.09 0.05 0.44 -0.75 4.58 4.40 1i26A11 CYS 26 HB2 0.07 0.08 0.13 -0.04 2.97 3.21 1i26A11 CYS 26 HB3 0.03 -0.11 -0.08 -0.04 2.97 2.76 1i26A11 SER 27 H 0.08 0.18 -0.04 -0.55 8.46 8.14 1i26A11 SER 27 HA 0.09 0.16 0.86 -0.75 4.49 4.84 1i26A11 SER 27 HB2 0.13 0.09 -0.15 -0.04 3.95 3.97 1i26A11 SER 27 HB3 0.11 -0.03 0.15 -0.04 3.93 4.12 1i26A11 SER 28 H -0.04 0.29 -0.08 -0.55 8.46 8.09 1i26A11 SER 28 HA -0.12 0.00 0.51 -0.75 4.49 4.13 1i26A11 SER 28 HB2 -0.39 -0.04 0.04 -0.04 3.95 3.52 1i26A11 SER 28 HB3 -0.49 0.14 -0.06 -0.04 3.93 3.48 1i26A11 TYR 29 H 0.16 0.05 -0.34 -0.55 8.29 7.61 1i26A11 TYR 29 HA 0.04 0.09 0.32 -0.75 4.56 4.25 1i26A11 TYR 29 HB2 0.00 -0.06 0.06 -0.04 3.06 3.01 1i26A11 TYR 29 HB3 0.04 0.08 -0.10 -0.04 2.98 2.95 1i26A11 TYR 29 HD2 0.00 -0.01 -0.05 -0.04 7.15 7.05 1i26A11 TYR 29 HE2 0.00 0.01 -0.01 -0.04 6.85 6.80 1i26A11 ALA 30 H 0.21 0.13 -0.50 -0.55 8.40 7.69 1i26A11 ALA 30 HA 0.14 0.21 0.76 -0.75 4.34 4.70 1i26A11 ALA 30 HB3 0.13 0.00 -0.02 -0.04 1.41 1.49 1i26A11 ASN 31 H 0.31 0.08 -0.28 -0.55 8.53 8.09 1i26A11 ASN 31 HA 0.36 -0.24 0.40 -0.75 4.76 4.54 1i26A11 ASN 31 HB2 0.22 0.03 0.04 -0.04 2.88 3.13 1i26A11 ASN 31 HB3 0.10 0.14 -0.13 -0.04 2.79 2.86 1i26A11 ASN 31 HD21 -0.10 0.03 0.01 -0.04 7.03 6.93 1i26A11 ASN 31 HD22 0.04 0.07 -0.01 -0.04 7.74 7.79 1i26A11 LYS 32 H 0.13 0.06 -0.04 -0.55 8.42 8.02 1i26A11 LYS 32 HA 0.07 0.19 0.38 -0.75 4.32 4.21 1i26A11 LYS 32 HB2 0.05 -0.01 -0.01 -0.04 1.87 1.87 1i26A11 LYS 32 HB3 0.06 0.27 0.29 -0.04 1.79 2.37 1i26A11 LYS 32 HG2 0.08 0.36 -0.37 -0.04 1.46 1.49 1i26A11 LYS 32 HG3 0.10 -0.21 -0.60 -0.04 1.46 0.71 1i26A11 LYS 32 HD2 0.08 -0.13 -0.16 -0.04 1.69 1.44 1i26A11 LYS 32 HD3 0.06 0.11 -0.16 -0.04 1.68 1.65 1i26A11 LYS 32 HE2 0.06 -0.00 -0.05 -0.04 2.99 2.96 1i26A11 LYS 32 HE3 0.05 -0.06 -0.04 -0.04 2.99 2.90 1i26A11 CYS 33 H 0.04 0.32 0.13 -0.55 8.50 8.45 1i26A11 CYS 33 HA 0.05 -0.01 0.49 -0.75 4.58 4.36 1i26A11 CYS 33 HB2 0.02 0.11 -0.03 -0.04 2.97 3.03 1i26A11 CYS 33 HB3 0.01 -0.21 0.17 -0.04 2.97 2.90 1i26A11 LEU 34 H -0.00 0.46 0.11 -0.55 8.37 8.39 1i26A11 LEU 34 HA 0.00 0.24 0.74 -0.75 4.35 4.58 1i26A11 LEU 34 HB2 0.05 0.07 0.16 -0.04 1.64 1.88 1i26A11 LEU 34 HB3 0.05 -0.02 0.09 -0.04 1.64 1.72 1i26A11 LEU 34 HG 0.25 0.03 -0.37 -0.04 1.64 1.51 1i26A11 LEU 34 HD13 0.40 -0.01 -0.06 -0.04 0.93 1.22 1i26A11 LEU 34 HD23 0.10 0.03 -0.24 -0.04 0.89 0.74