============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 4 1.040 -2.288 0.216 -11.949 -99.200 -91.000 TRP6 4 1.020 -4.358 -0.787 -11.479 -99.200 -91.000 TYR 6 0.840 -8.610 -6.725 -11.325 -99.200 -91.000 TYR 11 0.840 -7.000 -1.908 -15.107 -99.200 -91.000 TYR 26 0.840 -7.342 2.209 -3.714 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i9oA9 ARG 1 HA 0.02 -0.10 0.18 -0.75 4.34 3.69 2i9oA9 ARG 1 HB2 0.02 -0.00 0.10 -0.04 1.90 1.98 2i9oA9 ARG 1 HB3 0.02 -0.01 -0.01 -0.04 1.80 1.77 2i9oA9 ARG 1 HG2 0.01 -0.00 -0.01 -0.04 1.67 1.62 2i9oA9 ARG 1 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 2i9oA9 ARG 1 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 2i9oA9 ARG 1 HD3 0.01 -0.00 0.01 -0.04 3.22 3.19 2i9oA9 GLY 2 H 0.03 0.10 0.03 -0.55 8.43 8.04 2i9oA9 GLY 2 HA2 0.08 0.20 0.91 -0.51 4.01 4.69 2i9oA9 GLY 2 HA3 0.08 -0.03 0.31 -0.51 4.01 3.85 2i9oA9 LYS 3 H 0.09 0.32 0.08 -0.55 8.42 8.36 2i9oA9 LYS 3 HA -0.06 0.33 0.84 -0.75 4.32 4.68 2i9oA9 LYS 3 HB2 0.01 -0.06 -0.06 -0.04 1.87 1.72 2i9oA9 LYS 3 HB3 -0.04 -0.07 -0.03 -0.04 1.79 1.60 2i9oA9 LYS 3 HG2 -0.03 -0.08 -0.13 -0.04 1.46 1.17 2i9oA9 LYS 3 HG3 -0.03 0.31 0.13 -0.04 1.46 1.82 2i9oA9 LYS 3 HD2 0.00 -0.05 -0.20 -0.04 1.69 1.40 2i9oA9 LYS 3 HD3 0.02 -0.08 -0.48 -0.04 1.68 1.10 2i9oA9 LYS 3 HE2 0.00 0.01 -0.12 -0.04 2.99 2.85 2i9oA9 LYS 3 HE3 -0.01 0.00 -0.11 -0.04 2.99 2.83 2i9oA9 TRP 4 H -0.41 0.35 0.16 -0.55 7.97 7.53 2i9oA9 TRP 4 HA -0.01 0.11 0.85 -0.75 4.62 4.81 2i9oA9 TRP 4 HB2 -0.01 0.06 0.03 -0.04 3.23 3.26 2i9oA9 TRP 4 HB3 0.00 0.05 -0.08 -0.04 3.23 3.16 2i9oA9 TRP 4 HD1 0.02 -0.03 -0.18 -0.04 7.22 6.99 2i9oA9 TRP 4 HE1 0.03 0.19 0.04 -0.04 10.20 10.41 2i9oA9 TRP 4 HE3 -0.05 0.14 -0.38 -0.04 7.59 7.26 2i9oA9 TRP 4 HZ2 0.04 0.05 0.01 -0.04 7.44 7.50 2i9oA9 TRP 4 HZ3 -0.06 -0.06 -0.08 -0.04 7.13 6.89 2i9oA9 TRP 4 HH2 0.15 -0.05 -0.01 -0.04 7.19 7.25 2i9oA9 THR 5 H 0.08 0.14 0.11 -0.55 8.28 8.06 2i9oA9 THR 5 HA -0.29 0.16 0.63 -0.75 4.39 4.13 2i9oA9 THR 5 HB -0.01 0.02 0.04 -0.04 4.32 4.33 2i9oA9 THR 5 HG23 -0.09 0.01 -0.22 -0.04 1.22 0.88 2i9oA9 TYR 6 H -0.26 0.12 0.14 -0.55 8.29 7.74 2i9oA9 TYR 6 HA 0.03 0.25 0.95 -0.75 4.56 5.04 2i9oA9 TYR 6 HB2 0.12 0.09 -0.03 -0.04 3.06 3.19 2i9oA9 TYR 6 HB3 -0.57 -0.04 0.15 -0.04 2.98 2.47 2i9oA9 TYR 6 HD2 0.04 -0.00 0.01 -0.04 7.15 7.16 2i9oA9 TYR 6 HE2 0.07 -0.00 -0.02 -0.04 6.85 6.85 2i9oA9 ASN 7 H -0.17 0.12 0.09 -0.55 8.53 8.02 2i9oA9 ASN 7 HA -0.36 0.31 0.97 -0.75 4.76 4.93 2i9oA9 ASN 7 HB2 -0.67 0.01 0.01 -0.04 2.88 2.19 2i9oA9 ASN 7 HB3 -0.11 -0.04 0.24 -0.04 2.79 2.84 2i9oA9 ASN 7 HD21 -0.63 0.01 -0.01 -0.04 7.03 6.36 2i9oA9 ASN 7 HD22 -0.19 0.01 0.03 -0.04 7.74 7.55 2i9oA9 GLY 8 H -0.13 0.18 -0.28 -0.55 8.43 7.65 2i9oA9 GLY 8 HA2 -0.06 0.05 0.30 -0.51 4.01 3.78 2i9oA9 GLY 8 HA3 -0.06 0.16 0.54 -0.51 4.01 4.14 2i9oA9 ILE 9 H -0.06 0.28 -0.67 -0.55 8.25 7.26 2i9oA9 ILE 9 HA -0.01 0.06 0.41 -0.75 4.18 3.88 2i9oA9 ILE 9 HB 0.03 0.05 0.07 -0.04 1.89 2.01 2i9oA9 ILE 9 HG12 0.02 0.01 0.04 -0.04 1.49 1.52 2i9oA9 ILE 9 HG13 0.07 0.01 0.01 -0.04 1.21 1.26 2i9oA9 ILE 9 HG23 0.18 -0.01 -0.23 -0.04 0.93 0.82 2i9oA9 ILE 9 HD13 0.03 0.05 0.07 -0.04 0.88 0.98 2i9oA9 THR 10 H -0.01 0.13 0.17 -0.55 8.28 8.02 2i9oA9 THR 10 HA -0.09 0.05 0.58 -0.75 4.39 4.18 2i9oA9 THR 10 HB -0.02 -0.01 0.05 -0.04 4.32 4.30 2i9oA9 THR 10 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.06 2i9oA9 TYR 11 H -0.16 0.15 0.02 -0.55 8.29 7.75 2i9oA9 TYR 11 HA -0.27 0.11 0.78 -0.75 4.56 4.43 2i9oA9 TYR 11 HB2 -0.94 0.12 0.24 -0.04 3.06 2.44 2i9oA9 TYR 11 HB3 -0.94 0.12 0.04 -0.04 2.98 2.16 2i9oA9 TYR 11 HD2 -1.49 0.03 -0.29 -0.04 7.15 5.35 2i9oA9 TYR 11 HE2 -0.05 -0.03 -0.05 -0.04 6.85 6.68 2i9oA9 GLU 12 H -0.11 0.19 0.18 -0.55 8.60 8.31 2i9oA9 GLU 12 HA -0.07 0.23 1.02 -0.75 4.29 4.72 2i9oA9 GLU 12 HB2 -0.04 -0.02 0.02 -0.04 2.09 2.01 2i9oA9 GLU 12 HB3 -0.04 -0.01 -0.07 -0.04 1.99 1.82 2i9oA9 GLU 12 HG2 -0.05 0.02 0.04 -0.04 2.34 2.31 2i9oA9 GLU 12 HG3 -0.08 0.00 0.16 -0.04 2.34 2.39 2i9oA9 GLY 13 H -0.03 0.16 0.15 -0.55 8.43 8.17 2i9oA9 GLY 13 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.78 2i9oA9 GLY 13 HA3 -0.03 0.06 0.49 -0.51 4.01 4.01 2i9oA9 GLY 14 H 0.00 0.03 0.08 -0.55 8.43 8.01 2i9oA9 GLY 14 HA2 0.03 -0.04 0.29 -0.51 4.01 3.78 2i9oA9 GLY 14 HA3 0.02 0.09 0.33 -0.51 4.01 3.94 2i9oA9 GLY 15 H 0.06 -0.01 -0.03 -0.55 8.43 7.90 2i9oA9 GLY 15 HA2 0.17 0.25 0.72 -0.51 4.01 4.64 2i9oA9 GLY 15 HA3 0.08 -0.04 0.28 -0.51 4.01 3.82 2i9oA9 GLY 16 H 0.05 0.09 0.10 -0.55 8.43 8.13 2i9oA9 GLY 16 HA2 0.04 0.16 0.84 -0.51 4.01 4.54 2i9oA9 GLY 16 HA3 0.03 0.01 0.33 -0.51 4.01 3.87 2i9oA9 GLY 17 H 0.06 0.18 0.10 -0.55 8.43 8.23 2i9oA9 GLY 17 HA2 0.05 -0.00 0.27 -0.51 4.01 3.82 2i9oA9 GLY 17 HA3 0.03 0.16 0.70 -0.51 4.01 4.40 2i9oA9 GLY 18 H 0.03 0.15 -0.01 -0.55 8.43 8.05 2i9oA9 GLY 18 HA2 0.03 0.08 0.32 -0.51 4.01 3.92 2i9oA9 GLY 18 HA3 0.04 0.04 0.44 -0.51 4.01 4.02 2i9oA9 GLY 19 H 0.03 0.25 0.14 -0.55 8.43 8.30 2i9oA9 GLY 19 HA2 0.01 0.02 0.43 -0.51 4.01 3.96 2i9oA9 GLY 19 HA3 0.01 0.12 0.43 -0.51 4.01 4.06 2i9oA9 GLY 20 H 0.01 0.14 0.14 -0.55 8.43 8.17 2i9oA9 GLY 20 HA2 0.00 0.09 0.37 -0.51 4.01 3.96 2i9oA9 GLY 20 HA3 0.01 0.10 0.39 -0.51 4.01 4.00 2i9oA9 SER 21 H 0.00 0.21 0.11 -0.55 8.46 8.24 2i9oA9 SER 21 HA -0.00 0.17 0.68 -0.75 4.49 4.58 2i9oA9 SER 21 HB2 -0.00 0.05 0.21 -0.04 3.95 4.16 2i9oA9 SER 21 HB3 -0.01 0.04 0.14 -0.04 3.93 4.05 2i9oA9 ALA 22 H 0.02 0.43 -0.65 -0.55 8.40 7.65 2i9oA9 ALA 22 HA 0.02 0.14 0.60 -0.75 4.34 4.35 2i9oA9 ALA 22 HB3 0.02 0.08 0.06 -0.04 1.41 1.52 2i9oA9 ALA 23 H 0.05 0.20 -0.15 -0.55 8.40 7.95 2i9oA9 ALA 23 HA 0.18 0.24 0.87 -0.75 4.34 4.87 2i9oA9 ALA 23 HB3 0.21 0.04 0.03 -0.04 1.41 1.66 2i9oA9 GLU 24 H 0.02 0.27 -0.51 -0.55 8.60 7.83 2i9oA9 GLU 24 HA -0.14 0.16 0.58 -0.75 4.29 4.15 2i9oA9 GLU 24 HB2 -0.05 0.06 0.03 -0.04 2.09 2.09 2i9oA9 GLU 24 HB3 -0.03 -0.10 0.08 -0.04 1.99 1.90 2i9oA9 GLU 24 HG2 -0.01 0.22 0.08 -0.04 2.34 2.60 2i9oA9 GLU 24 HG3 -0.02 0.00 -0.39 -0.04 2.34 1.89 2i9oA9 ALA 25 H 0.02 0.20 -0.15 -0.55 8.40 7.92 2i9oA9 ALA 25 HA -0.00 0.11 0.36 -0.75 4.34 4.05 2i9oA9 ALA 25 HB3 0.04 0.05 0.04 -0.04 1.41 1.50 2i9oA9 TYR 26 H 0.12 0.09 -0.55 -0.55 8.29 7.39 2i9oA9 TYR 26 HA -0.02 0.15 0.60 -0.75 4.56 4.53 2i9oA9 TYR 26 HB2 -0.05 0.05 0.05 -0.04 3.06 3.07 2i9oA9 TYR 26 HB3 -0.02 -0.03 0.04 -0.04 2.98 2.92 2i9oA9 TYR 26 HD2 -0.04 -0.07 -0.05 -0.04 7.15 6.95 2i9oA9 TYR 26 HE2 -0.04 -0.02 -0.03 -0.04 6.85 6.71 2i9oA9 ALA 27 H -0.61 0.24 -0.16 -0.55 8.40 7.33 2i9oA9 ALA 27 HA -0.70 0.06 0.51 -0.75 4.34 3.46 2i9oA9 ALA 27 HB3 -0.56 0.03 0.14 -0.04 1.41 0.97 2i9oA9 LYS 28 H -0.15 0.14 -0.72 -0.55 8.42 7.13 2i9oA9 LYS 28 HA -0.08 0.09 0.58 -0.75 4.32 4.16 2i9oA9 LYS 28 HB2 -0.05 -0.07 0.01 -0.04 1.87 1.72 2i9oA9 LYS 28 HB3 -0.05 0.07 0.14 -0.04 1.79 1.91 2i9oA9 LYS 28 HG2 -0.02 0.04 -0.35 -0.04 1.46 1.09 2i9oA9 LYS 28 HG3 -0.03 -0.03 -0.09 -0.04 1.46 1.27 2i9oA9 LYS 28 HD2 -0.02 -0.05 -0.04 -0.04 1.69 1.54 2i9oA9 LYS 28 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 2i9oA9 LYS 28 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2i9oA9 LYS 28 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 2i9oA9 ARG 29 H -0.03 0.23 -0.15 -0.55 8.46 7.96 2i9oA9 ARG 29 HA -0.01 0.12 0.54 -0.75 4.34 4.24 2i9oA9 ARG 29 HB2 0.03 0.05 0.09 -0.04 1.90 2.04 2i9oA9 ARG 29 HB3 0.02 -0.01 0.05 -0.04 1.80 1.81 2i9oA9 ARG 29 HG2 0.01 0.28 0.21 -0.04 1.67 2.14 2i9oA9 ARG 29 HG3 0.03 -0.02 0.07 -0.04 1.67 1.71 2i9oA9 ARG 29 HD2 0.01 -0.00 0.01 -0.04 3.22 3.19 2i9oA9 ARG 29 HD3 -0.00 -0.03 -0.16 -0.04 3.22 2.99 2i9oA9 ILE 30 H -0.02 0.50 -0.04 -0.55 8.25 8.15 2i9oA9 ILE 30 HA 0.02 0.02 0.31 -0.75 4.18 3.77 2i9oA9 ILE 30 HB -0.09 -0.01 0.09 -0.04 1.89 1.84 2i9oA9 ILE 30 HG12 0.16 0.02 0.15 -0.04 1.49 1.78 2i9oA9 ILE 30 HG13 0.06 -0.06 -0.10 -0.04 1.21 1.06 2i9oA9 ILE 30 HG23 0.02 0.00 -0.13 -0.04 0.93 0.78 2i9oA9 ILE 30 HD13 0.19 -0.01 -0.01 -0.04 0.88 1.01 2i9oA9 ALA 31 H -0.05 0.26 -0.41 -0.55 8.40 7.65 2i9oA9 ALA 31 HA -0.02 0.01 0.23 -0.75 4.34 3.81 2i9oA9 ALA 31 HB3 -0.03 0.05 -0.01 -0.04 1.41 1.37 2i9oA9 GLU 32 H -0.02 0.20 -0.30 -0.55 8.60 7.94 2i9oA9 GLU 32 HA -0.01 0.01 0.34 -0.75 4.29 3.87 2i9oA9 GLU 32 HB2 -0.00 0.08 0.17 -0.04 2.09 2.30 2i9oA9 GLU 32 HB3 -0.00 -0.05 0.05 -0.04 1.99 1.94 2i9oA9 GLU 32 HG2 -0.01 -0.05 0.09 -0.04 2.34 2.33 2i9oA9 GLU 32 HG3 -0.01 0.05 0.22 -0.04 2.34 2.56 2i9oA9 ALA 33 H -0.00 0.40 -0.09 -0.55 8.40 8.17 2i9oA9 ALA 33 HA 0.00 -0.01 0.37 -0.75 4.34 3.94 2i9oA9 ALA 33 HB3 0.01 -0.02 0.06 -0.04 1.41 1.42 2i9oA9 MET 34 H -0.00 0.64 -0.25 -0.55 8.47 8.30 2i9oA9 MET 34 HA -0.00 0.03 0.63 -0.75 4.52 4.42 2i9oA9 MET 34 HB2 -0.01 0.03 0.04 -0.04 2.15 2.17 2i9oA9 MET 34 HB3 -0.01 -0.10 0.17 -0.04 2.03 2.06 2i9oA9 MET 34 HG2 0.00 0.04 -0.11 -0.04 2.63 2.52 2i9oA9 MET 34 HG3 -0.00 -0.09 -0.11 -0.04 2.56 2.32 2i9oA9 MET 34 HE3 0.00 -0.01 -0.05 -0.04 2.10 2.00 2i9oA9 ALA 35 H -0.00 0.57 -0.80 -0.55 8.40 7.62 2i9oA9 ALA 35 HA -0.01 0.01 0.88 -0.75 4.34 4.47 2i9oA9 ALA 35 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.36 2i9oA9 LYS 36 H -0.00 0.08 -0.05 -0.55 8.42 7.89 2i9oA9 LYS 36 HA -0.00 0.24 0.90 -0.75 4.32 4.70 2i9oA9 LYS 36 HB2 -0.00 -0.05 0.08 -0.04 1.87 1.86 2i9oA9 LYS 36 HB3 -0.00 0.11 0.04 -0.04 1.79 1.89 2i9oA9 LYS 36 HG2 -0.00 -0.08 -0.00 -0.04 1.46 1.33 2i9oA9 LYS 36 HG3 -0.00 -0.04 -0.03 -0.04 1.46 1.35 2i9oA9 LYS 36 HD2 -0.00 0.12 0.07 -0.04 1.69 1.83 2i9oA9 LYS 36 HD3 -0.00 -0.04 -0.06 -0.04 1.68 1.54 2i9oA9 LYS 36 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 2i9oA9 LYS 36 HE3 -0.00 -0.05 0.01 -0.04 2.99 2.90 2i9oA9 GLY 37 H -0.00 0.03 -0.03 -0.55 8.43 7.88 2i9oA9 GLY 37 HA2 -0.00 0.10 0.21 -0.51 4.01 3.81 2i9oA9 GLY 37 HA3 -0.00 0.04 0.16 -0.51 4.01 3.70