============================================================================= 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 3.812 3.737 9.264 -99.200 -91.000 TRP 25 1.040 -1.768 8.431 -4.346 -99.200 -91.000 TRP6 25 1.020 -0.300 9.367 -5.934 -99.200 -91.000 TYR 29 0.840 -5.149 10.757 8.692 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i26A17 ALA 1 HA -0.00 -0.11 0.21 -0.75 4.34 3.69 1i26A17 ALA 1 HB3 -0.00 -0.00 0.00 -0.04 1.41 1.37 1i26A17 GLU 2 H -0.00 0.04 0.08 -0.55 8.60 8.17 1i26A17 GLU 2 HA -0.00 0.00 0.46 -0.75 4.29 4.00 1i26A17 GLU 2 HB2 -0.00 -0.05 0.12 -0.04 2.09 2.12 1i26A17 GLU 2 HB3 -0.00 0.10 0.00 -0.04 1.99 2.06 1i26A17 GLU 2 HG2 0.00 0.01 0.11 -0.04 2.34 2.42 1i26A17 GLU 2 HG3 0.00 -0.05 0.07 -0.04 2.34 2.32 1i26A17 LYS 3 H -0.00 0.01 0.16 -0.55 8.42 8.04 1i26A17 LYS 3 HA -0.00 0.11 0.43 -0.75 4.32 4.11 1i26A17 LYS 3 HB2 -0.00 0.06 0.05 -0.04 1.87 1.94 1i26A17 LYS 3 HB3 -0.00 -0.12 0.17 -0.04 1.79 1.80 1i26A17 LYS 3 HG2 -0.00 -0.01 0.13 -0.04 1.46 1.53 1i26A17 LYS 3 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.44 1i26A17 LYS 3 HD2 -0.00 -0.04 0.04 -0.04 1.69 1.64 1i26A17 LYS 3 HD3 -0.00 0.14 -0.07 -0.04 1.68 1.70 1i26A17 LYS 3 HE2 -0.00 -0.05 0.02 -0.04 2.99 2.91 1i26A17 LYS 3 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 1i26A17 ASP 4 H -0.00 0.07 0.15 -0.55 8.40 8.06 1i26A17 ASP 4 HA -0.00 0.12 0.38 -0.75 4.63 4.37 1i26A17 ASP 4 HB2 -0.00 -0.05 0.16 -0.04 2.71 2.77 1i26A17 ASP 4 HB3 -0.00 0.01 -0.04 -0.04 2.70 2.63 1i26A17 CYS 5 H -0.01 -0.08 -0.19 -0.55 8.50 7.68 1i26A17 CYS 5 HA -0.00 0.21 0.53 -0.75 4.58 4.56 1i26A17 CYS 5 HB2 -0.01 0.04 -0.06 -0.04 2.97 2.89 1i26A17 CYS 5 HB3 -0.01 0.01 -0.01 -0.04 2.97 2.92 1i26A17 ILE 6 H -0.00 0.35 0.04 -0.55 8.25 8.10 1i26A17 ILE 6 HA 0.01 0.12 0.57 -0.75 4.18 4.12 1i26A17 ILE 6 HB 0.02 -0.13 -0.05 -0.04 1.89 1.68 1i26A17 ILE 6 HG12 0.01 0.03 -0.06 -0.04 1.49 1.43 1i26A17 ILE 6 HG13 0.03 0.16 -0.11 -0.04 1.21 1.24 1i26A17 ILE 6 HG23 0.03 -0.00 -0.22 -0.04 0.93 0.69 1i26A17 ILE 6 HD13 0.02 0.01 -0.11 -0.04 0.88 0.76 1i26A17 ALA 7 H 0.00 0.18 0.12 -0.55 8.40 8.16 1i26A17 ALA 7 HA -0.00 0.03 0.35 -0.75 4.34 3.96 1i26A17 ALA 7 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 1i26A17 PRO 8 HA 0.00 0.03 0.49 -0.51 4.44 4.45 1i26A17 PRO 8 HB2 0.00 0.06 0.00 -0.04 2.28 2.31 1i26A17 PRO 8 HB3 -0.00 0.00 0.14 -0.04 2.02 2.11 1i26A17 PRO 8 HG2 0.00 0.06 0.12 -0.04 2.03 2.17 1i26A17 PRO 8 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 1i26A17 PRO 8 HD2 -0.00 0.10 0.22 -0.04 3.68 3.96 1i26A17 PRO 8 HD3 -0.01 0.10 0.20 -0.04 3.65 3.90 1i26A17 GLY 9 H 0.02 0.21 0.23 -0.55 8.43 8.34 1i26A17 GLY 9 HA2 0.02 0.00 0.29 -0.51 4.01 3.82 1i26A17 GLY 9 HA3 0.02 0.07 0.44 -0.51 4.01 4.03 1i26A17 ALA 10 H 0.02 0.27 -0.31 -0.55 8.40 7.84 1i26A17 ALA 10 HA 0.02 0.23 0.70 -0.75 4.34 4.53 1i26A17 ALA 10 HB3 0.02 0.03 -0.11 -0.04 1.41 1.31 1i26A17 PRO 11 HA 0.08 0.16 -0.06 -0.51 4.44 4.11 1i26A17 PRO 11 HB2 0.04 0.03 0.06 -0.04 2.28 2.37 1i26A17 PRO 11 HB3 0.06 0.16 0.12 -0.04 2.02 2.32 1i26A17 PRO 11 HG2 0.02 0.00 0.08 -0.04 2.03 2.09 1i26A17 PRO 11 HG3 0.02 0.04 0.10 -0.04 2.03 2.16 1i26A17 PRO 11 HD2 0.02 0.04 0.18 -0.04 3.68 3.88 1i26A17 PRO 11 HD3 0.03 0.23 0.22 -0.04 3.65 4.09 1i26A17 CYS 12 H 0.09 0.04 0.25 -0.55 8.50 8.33 1i26A17 CYS 12 HA 0.05 0.19 0.36 -0.75 4.58 4.43 1i26A17 CYS 12 HB2 0.07 0.47 0.11 -0.04 2.97 3.58 1i26A17 CYS 12 HB3 0.06 -0.03 0.11 -0.04 2.97 3.08 1i26A17 PHE 13 H 0.22 -0.05 -0.28 -0.55 8.34 7.68 1i26A17 PHE 13 HA 0.03 -0.06 0.34 -0.75 4.62 4.18 1i26A17 PHE 13 HB2 0.03 -0.15 0.04 -0.04 3.15 3.03 1i26A17 PHE 13 HB3 0.02 0.07 0.11 -0.04 3.06 3.22 1i26A17 PHE 13 HD2 0.02 -0.02 0.01 -0.04 7.28 7.24 1i26A17 PHE 13 HE2 0.00 0.02 -0.03 -0.04 7.38 7.34 1i26A17 PHE 13 HZ -0.00 0.02 -0.03 -0.04 7.32 7.27 1i26A17 GLY 14 H 0.02 -0.07 0.34 -0.55 8.43 8.18 1i26A17 GLY 14 HA2 -0.34 -0.00 0.33 -0.51 4.01 3.49 1i26A17 GLY 14 HA3 -0.19 0.25 0.62 -0.51 4.01 4.17 1i26A17 THR 15 H 0.00 0.39 0.27 -0.55 8.28 8.39 1i26A17 THR 15 HA -0.01 0.24 0.90 -0.75 4.39 4.76 1i26A17 THR 15 HB -0.01 0.05 -0.06 -0.04 4.32 4.25 1i26A17 THR 15 HG23 0.02 -0.01 0.02 -0.04 1.22 1.21 1i26A17 ASP 16 H 0.04 -0.06 0.05 -0.55 8.40 7.88 1i26A17 ASP 16 HA 0.08 -0.06 0.28 -0.75 4.63 4.18 1i26A17 ASP 16 HB2 0.04 -0.03 -0.16 -0.04 2.71 2.51 1i26A17 ASP 16 HB3 0.03 0.14 0.06 -0.04 2.70 2.89 1i26A17 LYS 17 H 0.05 -0.03 -0.66 -0.55 8.42 7.23 1i26A17 LYS 17 HA 0.04 0.21 0.97 -0.75 4.32 4.78 1i26A17 LYS 17 HB2 0.02 -0.04 0.03 -0.04 1.87 1.84 1i26A17 LYS 17 HB3 0.02 0.06 -0.01 -0.04 1.79 1.81 1i26A17 LYS 17 HG2 0.01 -0.05 0.03 -0.04 1.46 1.41 1i26A17 LYS 17 HG3 0.02 0.06 -0.13 -0.04 1.46 1.37 1i26A17 LYS 17 HD2 0.01 -0.06 0.01 -0.04 1.69 1.61 1i26A17 LYS 17 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 1i26A17 LYS 17 HE2 0.00 0.16 0.02 -0.04 2.99 3.13 1i26A17 LYS 17 HE3 0.00 -0.11 -0.03 -0.04 2.99 2.81 1i26A17 PRO 18 HA 0.06 -0.10 0.38 -0.51 4.44 4.27 1i26A17 PRO 18 HB2 -0.03 0.44 0.23 -0.04 2.28 2.88 1i26A17 PRO 18 HB3 0.07 -0.19 0.15 -0.04 2.02 2.01 1i26A17 PRO 18 HG2 -0.02 0.16 -0.04 -0.04 2.03 2.09 1i26A17 PRO 18 HG3 0.01 -0.00 0.05 -0.04 2.03 2.05 1i26A17 PRO 18 HD2 0.02 0.11 0.18 -0.04 3.68 3.95 1i26A17 PRO 18 HD3 0.04 0.15 0.17 -0.04 3.65 3.97 1i26A17 CYS 19 H -0.01 0.22 0.00 -0.55 8.50 8.17 1i26A17 CYS 19 HA -0.00 0.21 0.54 -0.75 4.58 4.57 1i26A17 CYS 19 HB2 -0.02 0.05 -0.01 -0.04 2.97 2.94 1i26A17 CYS 19 HB3 -0.04 -0.23 0.01 -0.04 2.97 2.67 1i26A17 CYS 20 H -0.02 0.57 0.17 -0.55 8.50 8.68 1i26A17 CYS 20 HA -0.03 0.05 0.29 -0.75 4.58 4.14 1i26A17 CYS 20 HB2 -0.02 0.07 -0.08 -0.04 2.97 2.91 1i26A17 CYS 20 HB3 -0.02 -0.02 -0.09 -0.04 2.97 2.80 1i26A17 ASN 21 H -0.05 -0.04 -0.52 -0.55 8.53 7.37 1i26A17 ASN 21 HA -0.07 0.13 0.45 -0.75 4.76 4.53 1i26A17 ASN 21 HB2 -0.06 0.00 0.05 -0.04 2.88 2.84 1i26A17 ASN 21 HB3 -0.12 -0.09 0.02 -0.04 2.79 2.56 1i26A17 ASN 21 HD21 -0.05 0.01 0.00 -0.04 7.03 6.96 1i26A17 ASN 21 HD22 -0.05 0.04 0.04 -0.04 7.74 7.73 1i26A17 PRO 22 HA -0.13 0.16 0.38 -0.51 4.44 4.34 1i26A17 PRO 22 HB2 -0.10 0.02 0.10 -0.04 2.28 2.26 1i26A17 PRO 22 HB3 -0.07 0.05 0.13 -0.04 2.02 2.09 1i26A17 PRO 22 HG2 -0.08 0.01 -0.01 -0.04 2.03 1.91 1i26A17 PRO 22 HG3 -0.06 0.04 0.07 -0.04 2.03 2.05 1i26A17 PRO 22 HD2 -0.08 0.02 0.20 -0.04 3.68 3.78 1i26A17 PRO 22 HD3 -0.06 0.23 0.23 -0.04 3.65 4.01 1i26A17 ARG 23 H -0.22 -0.06 -0.82 -0.55 8.46 6.81 1i26A17 ARG 23 HA -0.62 0.21 0.71 -0.75 4.34 3.89 1i26A17 ARG 23 HB2 -0.20 -0.00 0.12 -0.04 1.90 1.78 1i26A17 ARG 23 HB3 -0.17 0.03 -0.18 -0.04 1.80 1.45 1i26A17 ARG 23 HG2 -0.11 -0.04 -0.11 -0.04 1.67 1.37 1i26A17 ARG 23 HG3 -0.15 0.03 -0.29 -0.04 1.67 1.22 1i26A17 ARG 23 HD2 -0.03 -0.02 -0.05 -0.04 3.22 3.08 1i26A17 ARG 23 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.15 1i26A17 ALA 24 H -0.33 0.36 -0.17 -0.55 8.40 7.72 1i26A17 ALA 24 HA -0.26 0.15 0.83 -0.75 4.34 4.30 1i26A17 ALA 24 HB3 -0.09 0.01 0.01 -0.04 1.41 1.30 1i26A17 TRP 25 H -0.05 0.19 0.14 -0.55 7.97 7.69 1i26A17 TRP 25 HA 0.01 0.14 0.73 -0.75 4.62 4.75 1i26A17 TRP 25 HB2 0.01 0.04 -0.02 -0.04 3.23 3.22 1i26A17 TRP 25 HB3 0.01 -0.02 0.10 -0.04 3.23 3.28 1i26A17 TRP 25 HD1 0.00 -0.06 0.10 -0.04 7.22 7.23 1i26A17 TRP 25 HE1 -0.00 -0.01 0.06 -0.04 10.20 10.20 1i26A17 TRP 25 HE3 0.01 -0.02 -0.04 -0.04 7.59 7.50 1i26A17 TRP 25 HZ2 0.00 -0.01 0.01 -0.04 7.44 7.40 1i26A17 TRP 25 HZ3 0.01 -0.00 -0.03 -0.04 7.13 7.06 1i26A17 TRP 25 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.14 1i26A17 CYS 26 H 0.24 0.16 0.13 -0.55 8.50 8.48 1i26A17 CYS 26 HA 0.12 0.00 0.45 -0.75 4.58 4.39 1i26A17 CYS 26 HB2 0.13 0.07 0.03 -0.04 2.97 3.16 1i26A17 CYS 26 HB3 0.11 -0.06 -0.14 -0.04 2.97 2.85 1i26A17 SER 27 H 0.10 0.18 -0.10 -0.55 8.46 8.09 1i26A17 SER 27 HA 0.07 0.19 0.97 -0.75 4.49 4.97 1i26A17 SER 27 HB2 0.09 -0.06 0.10 -0.04 3.95 4.03 1i26A17 SER 27 HB3 0.07 0.09 0.27 -0.04 3.93 4.31 1i26A17 SER 28 H -0.03 0.31 -0.04 -0.55 8.46 8.15 1i26A17 SER 28 HA -0.16 0.01 0.47 -0.75 4.49 4.06 1i26A17 SER 28 HB2 -0.32 0.01 0.08 -0.04 3.95 3.68 1i26A17 SER 28 HB3 -0.43 0.10 -0.04 -0.04 3.93 3.52 1i26A17 TYR 29 H 0.09 0.03 -0.41 -0.55 8.29 7.44 1i26A17 TYR 29 HA -0.08 0.08 0.32 -0.75 4.56 4.13 1i26A17 TYR 29 HB2 -0.04 -0.07 0.06 -0.04 3.06 2.97 1i26A17 TYR 29 HB3 -0.02 0.07 -0.08 -0.04 2.98 2.90 1i26A17 TYR 29 HD2 -0.03 0.01 -0.04 -0.04 7.15 7.05 1i26A17 TYR 29 HE2 -0.03 0.01 -0.00 -0.04 6.85 6.79 1i26A17 ALA 30 H 0.12 0.17 -0.43 -0.55 8.40 7.71 1i26A17 ALA 30 HA 0.08 0.22 0.76 -0.75 4.34 4.66 1i26A17 ALA 30 HB3 0.08 -0.01 -0.04 -0.04 1.41 1.40 1i26A17 ASN 31 H 0.04 0.15 -0.24 -0.55 8.53 7.93 1i26A17 ASN 31 HA 0.19 -0.18 0.36 -0.75 4.76 4.38 1i26A17 ASN 31 HB2 0.16 0.02 -0.14 -0.04 2.88 2.89 1i26A17 ASN 31 HB3 0.11 0.13 0.20 -0.04 2.79 3.18 1i26A17 ASN 31 HD21 0.13 0.13 0.03 -0.04 7.03 7.28 1i26A17 ASN 31 HD22 0.31 -0.01 0.01 -0.04 7.74 8.01 1i26A17 LYS 32 H 0.10 0.15 -0.08 -0.55 8.42 8.04 1i26A17 LYS 32 HA 0.07 0.04 0.37 -0.75 4.32 4.05 1i26A17 LYS 32 HB2 0.05 -0.06 -0.28 -0.04 1.87 1.54 1i26A17 LYS 32 HB3 0.05 0.31 -0.05 -0.04 1.79 2.06 1i26A17 LYS 32 HG2 0.05 0.16 -0.29 -0.04 1.46 1.34 1i26A17 LYS 32 HG3 0.07 -0.20 -0.97 -0.04 1.46 0.31 1i26A17 LYS 32 HD2 0.06 -0.15 -0.17 -0.04 1.69 1.38 1i26A17 LYS 32 HD3 0.04 0.02 -0.29 -0.04 1.68 1.41 1i26A17 LYS 32 HE2 0.04 -0.08 -0.11 -0.04 2.99 2.79 1i26A17 LYS 32 HE3 0.02 -0.04 -0.10 -0.04 2.99 2.83 1i26A17 CYS 33 H 0.06 0.52 0.20 -0.55 8.50 8.73 1i26A17 CYS 33 HA 0.09 -0.14 0.62 -0.75 4.58 4.39 1i26A17 CYS 33 HB2 0.03 0.01 -0.09 -0.04 2.97 2.89 1i26A17 CYS 33 HB3 0.05 0.00 -0.02 -0.04 2.97 2.96 1i26A17 LEU 34 H 0.11 0.25 0.25 -0.55 8.37 8.43 1i26A17 LEU 34 HA 0.06 0.11 0.27 -0.75 4.35 4.03 1i26A17 LEU 34 HB2 0.10 0.01 0.07 -0.04 1.64 1.77 1i26A17 LEU 34 HB3 0.09 -0.00 0.04 -0.04 1.64 1.73 1i26A17 LEU 34 HG 0.31 -0.08 0.12 -0.04 1.64 1.95 1i26A17 LEU 34 HD13 0.25 0.00 0.04 -0.04 0.93 1.18 1i26A17 LEU 34 HD23 0.17 -0.06 -0.35 -0.04 0.89 0.61