============================================================================= 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 3.813 4.027 9.282 -99.200 -91.000 TRP 25 1.040 -1.686 8.289 -2.863 -99.200 -91.000 TRP6 25 1.020 -1.997 9.479 -0.849 -99.200 -91.000 TYR 29 0.840 -5.198 10.918 8.155 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i26A12 ALA 1 HA 0.00 -0.14 0.21 -0.75 4.34 3.66 1i26A12 ALA 1 HB3 0.00 0.01 -0.00 -0.04 1.41 1.38 1i26A12 GLU 2 H 0.00 0.01 0.06 -0.55 8.60 8.12 1i26A12 GLU 2 HA 0.00 0.02 0.35 -0.75 4.29 3.91 1i26A12 GLU 2 HB2 0.00 -0.15 0.19 -0.04 2.09 2.09 1i26A12 GLU 2 HB3 0.00 -0.03 0.13 -0.04 1.99 2.05 1i26A12 GLU 2 HG2 0.00 -0.07 0.02 -0.04 2.34 2.25 1i26A12 GLU 2 HG3 0.00 0.42 -0.17 -0.04 2.34 2.54 1i26A12 LYS 3 H 0.00 -0.00 0.12 -0.55 8.42 7.99 1i26A12 LYS 3 HA 0.00 0.09 0.40 -0.75 4.32 4.05 1i26A12 LYS 3 HB2 0.00 -0.01 0.14 -0.04 1.87 1.97 1i26A12 LYS 3 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.72 1i26A12 LYS 3 HG2 0.00 0.05 0.12 -0.04 1.46 1.60 1i26A12 LYS 3 HG3 0.00 0.02 0.05 -0.04 1.46 1.50 1i26A12 LYS 3 HD2 0.01 -0.11 0.02 -0.04 1.69 1.57 1i26A12 LYS 3 HD3 0.01 -0.07 0.12 -0.04 1.68 1.69 1i26A12 LYS 3 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1i26A12 LYS 3 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 1i26A12 ASP 4 H 0.01 0.07 0.15 -0.55 8.40 8.07 1i26A12 ASP 4 HA 0.01 0.12 0.35 -0.75 4.63 4.36 1i26A12 ASP 4 HB2 0.01 -0.05 0.15 -0.04 2.71 2.78 1i26A12 ASP 4 HB3 0.01 0.01 -0.06 -0.04 2.70 2.62 1i26A12 CYS 5 H 0.01 -0.10 -0.31 -0.55 8.50 7.54 1i26A12 CYS 5 HA 0.02 0.15 0.40 -0.75 4.58 4.39 1i26A12 CYS 5 HB2 0.02 0.04 -0.04 -0.04 2.97 2.95 1i26A12 CYS 5 HB3 0.01 -0.00 0.01 -0.04 2.97 2.95 1i26A12 ILE 6 H 0.02 0.29 0.06 -0.55 8.25 8.07 1i26A12 ILE 6 HA 0.01 0.12 0.53 -0.75 4.18 4.08 1i26A12 ILE 6 HB 0.01 -0.13 0.01 -0.04 1.89 1.74 1i26A12 ILE 6 HG12 0.02 0.02 -0.01 -0.04 1.49 1.49 1i26A12 ILE 6 HG13 0.03 0.11 -0.04 -0.04 1.21 1.28 1i26A12 ILE 6 HG23 0.01 0.02 -0.16 -0.04 0.93 0.76 1i26A12 ILE 6 HD13 0.02 0.01 -0.10 -0.04 0.88 0.77 1i26A12 ALA 7 H 0.00 0.16 0.11 -0.55 8.40 8.13 1i26A12 ALA 7 HA -0.00 0.06 0.41 -0.75 4.34 4.06 1i26A12 ALA 7 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 1i26A12 PRO 8 HA -0.02 0.01 0.46 -0.51 4.44 4.38 1i26A12 PRO 8 HB2 -0.01 0.05 0.15 -0.04 2.28 2.43 1i26A12 PRO 8 HB3 -0.02 0.02 0.10 -0.04 2.02 2.09 1i26A12 PRO 8 HG2 -0.01 0.05 0.10 -0.04 2.03 2.14 1i26A12 PRO 8 HG3 -0.01 0.02 0.11 -0.04 2.03 2.11 1i26A12 PRO 8 HD2 -0.00 0.13 0.18 -0.04 3.68 3.94 1i26A12 PRO 8 HD3 -0.00 0.10 0.22 -0.04 3.65 3.93 1i26A12 GLY 9 H -0.03 0.21 0.28 -0.55 8.43 8.35 1i26A12 GLY 9 HA2 -0.03 0.00 0.27 -0.51 4.01 3.75 1i26A12 GLY 9 HA3 -0.02 0.10 0.54 -0.51 4.01 4.12 1i26A12 ALA 10 H -0.01 0.31 -0.05 -0.55 8.40 8.10 1i26A12 ALA 10 HA 0.00 0.25 0.73 -0.75 4.34 4.57 1i26A12 ALA 10 HB3 0.00 0.07 -0.08 -0.04 1.41 1.37 1i26A12 PRO 11 HA 0.05 0.16 0.05 -0.51 4.44 4.19 1i26A12 PRO 11 HB2 0.03 0.03 0.06 -0.04 2.28 2.37 1i26A12 PRO 11 HB3 0.04 0.12 0.10 -0.04 2.02 2.23 1i26A12 PRO 11 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1i26A12 PRO 11 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 1i26A12 PRO 11 HD2 0.01 0.05 0.19 -0.04 3.68 3.88 1i26A12 PRO 11 HD3 0.01 0.23 0.21 -0.04 3.65 4.06 1i26A12 CYS 12 H 0.05 0.04 0.24 -0.55 8.50 8.29 1i26A12 CYS 12 HA 0.05 0.21 0.40 -0.75 4.58 4.49 1i26A12 CYS 12 HB2 0.06 0.52 0.07 -0.04 2.97 3.57 1i26A12 CYS 12 HB3 0.03 -0.07 0.11 -0.04 2.97 3.01 1i26A12 PHE 13 H 0.20 -0.04 -0.23 -0.55 8.34 7.72 1i26A12 PHE 13 HA 0.03 -0.09 0.29 -0.75 4.62 4.10 1i26A12 PHE 13 HB2 0.03 -0.16 0.07 -0.04 3.15 3.05 1i26A12 PHE 13 HB3 0.01 0.11 0.11 -0.04 3.06 3.25 1i26A12 PHE 13 HD2 0.02 -0.03 0.00 -0.04 7.28 7.23 1i26A12 PHE 13 HE2 0.02 0.02 -0.04 -0.04 7.38 7.35 1i26A12 PHE 13 HZ 0.02 0.02 -0.04 -0.04 7.32 7.29 1i26A12 GLY 14 H 0.06 -0.15 0.37 -0.55 8.43 8.16 1i26A12 GLY 14 HA2 -0.27 0.06 0.45 -0.51 4.01 3.74 1i26A12 GLY 14 HA3 -0.09 0.16 0.29 -0.51 4.01 3.87 1i26A12 THR 15 H 0.02 0.21 0.26 -0.55 8.28 8.22 1i26A12 THR 15 HA 0.00 0.20 0.68 -0.75 4.39 4.52 1i26A12 THR 15 HB -0.01 0.10 -0.12 -0.04 4.32 4.25 1i26A12 THR 15 HG23 0.02 0.02 0.02 -0.04 1.22 1.23 1i26A12 ASP 16 H 0.09 -0.00 0.08 -0.55 8.40 8.02 1i26A12 ASP 16 HA 0.12 -0.06 0.26 -0.75 4.63 4.20 1i26A12 ASP 16 HB2 0.07 -0.04 -0.22 -0.04 2.71 2.48 1i26A12 ASP 16 HB3 0.06 0.15 0.08 -0.04 2.70 2.94 1i26A12 LYS 17 H 0.06 -0.11 -0.72 -0.55 8.42 7.10 1i26A12 LYS 17 HA 0.05 0.18 0.69 -0.75 4.32 4.49 1i26A12 LYS 17 HB2 0.03 0.07 0.02 -0.04 1.87 1.96 1i26A12 LYS 17 HB3 0.03 0.05 0.03 -0.04 1.79 1.87 1i26A12 LYS 17 HG2 0.04 -0.19 0.07 -0.04 1.46 1.34 1i26A12 LYS 17 HG3 0.04 -0.02 0.10 -0.04 1.46 1.53 1i26A12 LYS 17 HD2 0.02 0.16 -0.00 -0.04 1.69 1.82 1i26A12 LYS 17 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1i26A12 LYS 17 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.87 1i26A12 LYS 17 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 1i26A12 PRO 18 HA 0.09 -0.14 0.23 -0.51 4.44 4.10 1i26A12 PRO 18 HB2 0.10 0.43 0.23 -0.04 2.28 3.01 1i26A12 PRO 18 HB3 0.16 -0.25 0.20 -0.04 2.02 2.09 1i26A12 PRO 18 HG2 0.06 0.13 -0.01 -0.04 2.03 2.17 1i26A12 PRO 18 HG3 0.09 0.01 0.09 -0.04 2.03 2.17 1i26A12 PRO 18 HD2 0.05 0.07 0.25 -0.04 3.68 4.01 1i26A12 PRO 18 HD3 0.08 0.32 0.31 -0.04 3.65 4.31 1i26A12 CYS 19 H 0.04 0.17 -0.10 -0.55 8.50 8.06 1i26A12 CYS 19 HA 0.01 0.11 0.49 -0.75 4.58 4.44 1i26A12 CYS 19 HB2 -0.02 0.01 -0.12 -0.04 2.97 2.79 1i26A12 CYS 19 HB3 -0.00 -0.16 -0.02 -0.04 2.97 2.75 1i26A12 CYS 20 H 0.01 0.54 0.21 -0.55 8.50 8.71 1i26A12 CYS 20 HA 0.02 0.03 0.32 -0.75 4.58 4.20 1i26A12 CYS 20 HB2 0.01 0.16 -0.00 -0.04 2.97 3.09 1i26A12 CYS 20 HB3 0.01 -0.04 -0.06 -0.04 2.97 2.84 1i26A12 ASN 21 H 0.01 -0.02 -0.32 -0.55 8.53 7.65 1i26A12 ASN 21 HA 0.02 0.14 0.47 -0.75 4.76 4.63 1i26A12 ASN 21 HB2 0.00 0.02 0.07 -0.04 2.88 2.93 1i26A12 ASN 21 HB3 0.01 -0.09 0.06 -0.04 2.79 2.73 1i26A12 ASN 21 HD21 0.02 -0.06 -0.11 -0.04 7.03 6.84 1i26A12 ASN 21 HD22 0.02 0.08 -0.04 -0.04 7.74 7.76 1i26A12 PRO 22 HA 0.05 0.18 0.38 -0.51 4.44 4.53 1i26A12 PRO 22 HB2 0.03 0.01 0.09 -0.04 2.28 2.37 1i26A12 PRO 22 HB3 0.03 0.05 0.13 -0.04 2.02 2.18 1i26A12 PRO 22 HG2 0.03 0.01 -0.00 -0.04 2.03 2.02 1i26A12 PRO 22 HG3 0.02 0.04 0.08 -0.04 2.03 2.12 1i26A12 PRO 22 HD2 0.02 0.01 0.21 -0.04 3.68 3.88 1i26A12 PRO 22 HD3 0.02 0.24 0.25 -0.04 3.65 4.11 1i26A12 ARG 23 H 0.05 -0.08 -0.74 -0.55 8.46 7.14 1i26A12 ARG 23 HA 0.10 0.23 0.84 -0.75 4.34 4.76 1i26A12 ARG 23 HB2 0.04 -0.06 -0.03 -0.04 1.90 1.81 1i26A12 ARG 23 HB3 0.06 0.00 -0.03 -0.04 1.80 1.79 1i26A12 ARG 23 HG2 0.05 0.08 -0.10 -0.04 1.67 1.67 1i26A12 ARG 23 HG3 0.04 -0.02 -0.04 -0.04 1.67 1.60 1i26A12 ARG 23 HD2 0.05 -0.02 0.01 -0.04 3.22 3.21 1i26A12 ARG 23 HD3 0.07 -0.02 0.04 -0.04 3.22 3.27 1i26A12 ALA 24 H 0.06 0.20 -0.20 -0.55 8.40 7.92 1i26A12 ALA 24 HA -0.04 0.22 0.87 -0.75 4.34 4.63 1i26A12 ALA 24 HB3 -0.05 -0.07 -0.02 -0.04 1.41 1.24 1i26A12 TRP 25 H -0.45 0.28 0.13 -0.55 7.97 7.37 1i26A12 TRP 25 HA 0.01 0.20 0.88 -0.75 4.62 4.95 1i26A12 TRP 25 HB2 -0.00 -0.05 0.14 -0.04 3.23 3.28 1i26A12 TRP 25 HB3 -0.00 0.07 0.01 -0.04 3.23 3.26 1i26A12 TRP 25 HD1 -0.01 0.12 -0.08 -0.04 7.22 7.21 1i26A12 TRP 25 HE1 -0.02 0.01 0.04 -0.04 10.20 10.20 1i26A12 TRP 25 HE3 -0.02 0.17 0.02 -0.04 7.59 7.73 1i26A12 TRP 25 HZ2 -0.04 -0.00 0.01 -0.04 7.44 7.37 1i26A12 TRP 25 HZ3 -0.05 -0.07 0.06 -0.04 7.13 7.02 1i26A12 TRP 25 HH2 -0.08 -0.03 0.02 -0.04 7.19 7.05 1i26A12 CYS 26 H 0.31 0.20 0.12 -0.55 8.50 8.58 1i26A12 CYS 26 HA 0.04 -0.00 0.41 -0.75 4.58 4.28 1i26A12 CYS 26 HB2 0.17 0.12 -0.02 -0.04 2.97 3.20 1i26A12 CYS 26 HB3 0.16 -0.05 -0.14 -0.04 2.97 2.89 1i26A12 SER 27 H -0.03 0.18 -0.11 -0.55 8.46 7.96 1i26A12 SER 27 HA -0.04 0.20 0.97 -0.75 4.49 4.86 1i26A12 SER 27 HB2 -0.32 -0.07 0.11 -0.04 3.95 3.62 1i26A12 SER 27 HB3 -0.11 0.12 0.27 -0.04 3.93 4.17 1i26A12 SER 28 H -0.01 0.32 -0.05 -0.55 8.46 8.17 1i26A12 SER 28 HA -0.23 0.00 0.47 -0.75 4.49 3.98 1i26A12 SER 28 HB2 -0.31 0.00 0.07 -0.04 3.95 3.68 1i26A12 SER 28 HB3 -0.37 0.10 -0.04 -0.04 3.93 3.58 1i26A12 TYR 29 H 0.10 0.03 -0.41 -0.55 8.29 7.45 1i26A12 TYR 29 HA -0.07 0.08 0.33 -0.75 4.56 4.14 1i26A12 TYR 29 HB2 -0.04 -0.07 0.06 -0.04 3.06 2.97 1i26A12 TYR 29 HB3 -0.06 0.07 -0.08 -0.04 2.98 2.87 1i26A12 TYR 29 HD2 -0.02 -0.01 -0.03 -0.04 7.15 7.04 1i26A12 TYR 29 HE2 -0.00 0.01 -0.01 -0.04 6.85 6.80 1i26A12 ALA 30 H 0.04 0.17 -0.43 -0.55 8.40 7.63 1i26A12 ALA 30 HA -0.03 0.22 0.76 -0.75 4.34 4.54 1i26A12 ALA 30 HB3 0.01 0.00 -0.02 -0.04 1.41 1.36 1i26A12 ASN 31 H -0.03 0.13 -0.26 -0.55 8.53 7.83 1i26A12 ASN 31 HA 0.11 -0.19 0.36 -0.75 4.76 4.29 1i26A12 ASN 31 HB2 0.11 0.03 -0.10 -0.04 2.88 2.88 1i26A12 ASN 31 HB3 0.07 0.14 0.15 -0.04 2.79 3.11 1i26A12 ASN 31 HD21 0.21 0.16 0.03 -0.04 7.03 7.39 1i26A12 ASN 31 HD22 0.44 0.00 0.02 -0.04 7.74 8.16 1i26A12 LYS 32 H 0.03 0.14 -0.08 -0.55 8.42 7.95 1i26A12 LYS 32 HA 0.02 0.03 0.35 -0.75 4.32 3.97 1i26A12 LYS 32 HB2 -0.03 -0.07 -0.27 -0.04 1.87 1.46 1i26A12 LYS 32 HB3 -0.00 0.28 -0.03 -0.04 1.79 2.00 1i26A12 LYS 32 HG2 -0.01 0.43 -0.46 -0.04 1.46 1.39 1i26A12 LYS 32 HG3 -0.02 -0.20 -0.58 -0.04 1.46 0.61 1i26A12 LYS 32 HD2 -0.07 -0.13 -0.22 -0.04 1.69 1.23 1i26A12 LYS 32 HD3 -0.04 0.00 -0.20 -0.04 1.68 1.40 1i26A12 LYS 32 HE2 -0.01 0.07 -0.10 -0.04 2.99 2.91 1i26A12 LYS 32 HE3 -0.03 -0.07 -0.09 -0.04 2.99 2.76 1i26A12 CYS 33 H -0.01 0.50 0.19 -0.55 8.50 8.64 1i26A12 CYS 33 HA -0.06 -0.10 0.61 -0.75 4.58 4.27 1i26A12 CYS 33 HB2 -0.02 -0.03 -0.12 -0.04 2.97 2.76 1i26A12 CYS 33 HB3 0.01 0.06 -0.08 -0.04 2.97 2.92 1i26A12 LEU 34 H -0.32 0.28 0.24 -0.55 8.37 8.03 1i26A12 LEU 34 HA -0.21 0.13 0.31 -0.75 4.35 3.82 1i26A12 LEU 34 HB2 -0.43 0.02 0.06 -0.04 1.64 1.24 1i26A12 LEU 34 HB3 -0.45 0.01 0.04 -0.04 1.64 1.20 1i26A12 LEU 34 HG -1.23 0.17 0.03 -0.04 1.64 0.57 1i26A12 LEU 34 HD13 -1.18 -0.02 0.07 -0.04 0.93 -0.23 1i26A12 LEU 34 HD23 -1.81 0.02 -0.08 -0.04 0.89 -1.02