============================================================================= 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 4.864 12.503 2.224 -99.200 -91.000 TRP6 4 1.020 6.884 11.351 1.909 -99.200 -91.000 TYR 6 0.840 11.724 13.209 1.220 -99.200 -91.000 TYR 11 0.840 6.550 8.546 -0.355 -99.200 -91.000 TYR 22 0.840 -15.654 2.674 10.756 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i9nA17 ARG 1 HA 0.04 -0.06 0.16 -0.75 4.34 3.72 2i9nA17 ARG 1 HB2 0.03 -0.01 -0.00 -0.04 1.90 1.87 2i9nA17 ARG 1 HB3 0.05 0.01 0.02 -0.04 1.80 1.84 2i9nA17 ARG 1 HG2 0.03 -0.01 0.05 -0.04 1.67 1.70 2i9nA17 ARG 1 HG3 0.02 -0.00 0.02 -0.04 1.67 1.67 2i9nA17 ARG 1 HD2 0.04 0.01 0.01 -0.04 3.22 3.24 2i9nA17 ARG 1 HD3 0.05 -0.02 0.04 -0.04 3.22 3.25 2i9nA17 GLY 2 H 0.08 0.16 -0.00 -0.55 8.43 8.11 2i9nA17 GLY 2 HA2 0.07 0.11 0.49 -0.51 4.01 4.17 2i9nA17 GLY 2 HA3 0.05 -0.04 0.39 -0.51 4.01 3.90 2i9nA17 LYS 3 H 0.06 0.12 0.10 -0.55 8.42 8.14 2i9nA17 LYS 3 HA 0.12 0.02 0.45 -0.75 4.32 4.16 2i9nA17 LYS 3 HB2 -0.01 0.02 -0.07 -0.04 1.87 1.77 2i9nA17 LYS 3 HB3 -0.07 -0.15 -0.04 -0.04 1.79 1.48 2i9nA17 LYS 3 HG2 -0.01 0.13 -0.14 -0.04 1.46 1.39 2i9nA17 LYS 3 HG3 0.03 -0.01 0.02 -0.04 1.46 1.46 2i9nA17 LYS 3 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2i9nA17 LYS 3 HD3 -0.00 0.04 -0.04 -0.04 1.68 1.64 2i9nA17 LYS 3 HE2 0.02 0.06 0.01 -0.04 2.99 3.04 2i9nA17 LYS 3 HE3 0.03 -0.06 0.06 -0.04 2.99 2.98 2i9nA17 TRP 4 H -0.30 -0.01 0.17 -0.55 7.97 7.28 2i9nA17 TRP 4 HA 0.03 0.24 0.92 -0.75 4.62 5.06 2i9nA17 TRP 4 HB2 -0.00 0.06 0.01 -0.04 3.23 3.25 2i9nA17 TRP 4 HB3 -0.01 0.14 -0.03 -0.04 3.23 3.29 2i9nA17 TRP 4 HD1 -0.01 0.13 0.09 -0.04 7.22 7.38 2i9nA17 TRP 4 HE1 0.00 -0.01 0.10 -0.04 10.20 10.24 2i9nA17 TRP 4 HE3 -0.11 0.06 -0.10 -0.04 7.59 7.40 2i9nA17 TRP 4 HZ2 -0.25 0.02 0.05 -0.04 7.44 7.21 2i9nA17 TRP 4 HZ3 -1.18 0.01 0.05 -0.04 7.13 5.96 2i9nA17 TRP 4 HH2 -1.03 0.05 0.04 -0.04 7.19 6.20 2i9nA17 THR 5 H 0.12 0.24 0.00 -0.55 8.28 8.10 2i9nA17 THR 5 HA -0.02 0.15 0.57 -0.75 4.39 4.33 2i9nA17 THR 5 HB 0.04 0.00 -0.01 -0.04 4.32 4.31 2i9nA17 THR 5 HG23 0.00 0.02 -0.18 -0.04 1.22 1.02 2i9nA17 TYR 6 H 0.06 0.25 0.30 -0.55 8.29 8.34 2i9nA17 TYR 6 HA 0.13 0.22 0.79 -0.75 4.56 4.95 2i9nA17 TYR 6 HB2 0.13 0.08 0.16 -0.04 3.06 3.39 2i9nA17 TYR 6 HB3 0.11 -0.05 0.16 -0.04 2.98 3.15 2i9nA17 TYR 6 HD2 0.25 -0.01 -0.07 -0.04 7.15 7.27 2i9nA17 TYR 6 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 2i9nA17 ASN 7 H 0.22 0.10 0.11 -0.55 8.53 8.42 2i9nA17 ASN 7 HA 0.06 0.31 0.94 -0.75 4.76 5.31 2i9nA17 ASN 7 HB2 0.23 -0.03 0.06 -0.04 2.88 3.09 2i9nA17 ASN 7 HB3 0.13 0.02 0.18 -0.04 2.79 3.07 2i9nA17 ASN 7 HD21 0.10 -0.02 0.03 -0.04 7.03 7.10 2i9nA17 ASN 7 HD22 0.06 0.02 0.02 -0.04 7.74 7.80 2i9nA17 GLY 8 H 0.05 0.18 -0.47 -0.55 8.43 7.64 2i9nA17 GLY 8 HA2 0.01 0.02 0.19 -0.51 4.01 3.73 2i9nA17 GLY 8 HA3 0.01 0.12 0.35 -0.51 4.01 3.99 2i9nA17 ILE 9 H 0.04 -0.05 -0.20 -0.55 8.25 7.49 2i9nA17 ILE 9 HA -0.05 0.21 0.80 -0.75 4.18 4.39 2i9nA17 ILE 9 HB -0.07 0.14 -0.06 -0.04 1.89 1.86 2i9nA17 ILE 9 HG12 -0.43 0.03 -0.12 -0.04 1.49 0.92 2i9nA17 ILE 9 HG13 -0.50 -0.13 -0.43 -0.04 1.21 0.12 2i9nA17 ILE 9 HG23 0.12 0.02 -0.16 -0.04 0.93 0.87 2i9nA17 ILE 9 HD13 -0.25 0.03 -0.20 -0.04 0.88 0.43 2i9nA17 THR 10 H -0.10 0.25 0.04 -0.55 8.28 7.92 2i9nA17 THR 10 HA -0.13 0.00 0.61 -0.75 4.39 4.11 2i9nA17 THR 10 HB -0.07 0.06 0.11 -0.04 4.32 4.38 2i9nA17 THR 10 HG23 -0.05 0.01 -0.20 -0.04 1.22 0.93 2i9nA17 TYR 11 H -0.34 0.14 0.14 -0.55 8.29 7.67 2i9nA17 TYR 11 HA -0.25 0.18 0.49 -0.75 4.56 4.22 2i9nA17 TYR 11 HB2 -1.61 -0.10 0.31 -0.04 3.06 1.62 2i9nA17 TYR 11 HB3 -0.12 -0.04 0.11 -0.04 2.98 2.89 2i9nA17 TYR 11 HD2 -0.33 0.06 0.00 -0.04 7.15 6.84 2i9nA17 TYR 11 HE2 -0.08 -0.05 0.02 -0.04 6.85 6.70 2i9nA17 GLU 12 H -0.04 0.05 0.14 -0.55 8.60 8.21 2i9nA17 GLU 12 HA 0.23 0.04 0.29 -0.75 4.29 4.10 2i9nA17 GLU 12 HB2 0.03 -0.22 -0.15 -0.04 2.09 1.71 2i9nA17 GLU 12 HB3 0.04 0.17 0.06 -0.04 1.99 2.22 2i9nA17 GLU 12 HG2 0.17 0.09 -0.15 -0.04 2.34 2.41 2i9nA17 GLU 12 HG3 0.09 -0.14 -0.49 -0.04 2.34 1.75 2i9nA17 GLY 13 H 0.18 -0.14 -0.65 -0.55 8.43 7.27 2i9nA17 GLY 13 HA2 0.08 -0.11 0.30 -0.51 4.01 3.77 2i9nA17 GLY 13 HA3 0.06 0.08 0.45 -0.51 4.01 4.10 2i9nA17 GLY 14 H 0.01 0.08 0.03 -0.55 8.43 8.01 2i9nA17 GLY 14 HA2 -0.04 0.24 0.91 -0.51 4.01 4.61 2i9nA17 GLY 14 HA3 -0.08 0.04 0.36 -0.51 4.01 3.82 2i9nA17 GLY 15 H -0.01 0.30 -0.06 -0.55 8.43 8.11 2i9nA17 GLY 15 HA2 -0.02 0.03 0.35 -0.51 4.01 3.86 2i9nA17 GLY 15 HA3 -0.01 0.14 0.78 -0.51 4.01 4.41 2i9nA17 GLY 16 H 0.00 0.04 -0.13 -0.55 8.43 7.80 2i9nA17 GLY 16 HA2 -0.00 0.04 0.30 -0.51 4.01 3.84 2i9nA17 GLY 16 HA3 0.01 0.03 0.22 -0.51 4.01 3.76 2i9nA17 SER 17 H -0.01 0.22 0.10 -0.55 8.46 8.22 2i9nA17 SER 17 HA 0.00 0.25 1.04 -0.75 4.49 5.03 2i9nA17 SER 17 HB2 -0.01 0.01 0.15 -0.04 3.95 4.06 2i9nA17 SER 17 HB3 -0.00 -0.14 0.02 -0.04 3.93 3.77 2i9nA17 ALA 18 H 0.01 0.25 0.05 -0.55 8.40 8.17 2i9nA17 ALA 18 HA 0.02 0.08 0.24 -0.75 4.34 3.94 2i9nA17 ALA 18 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 2i9nA17 ALA 19 H 0.03 0.10 -0.15 -0.55 8.40 7.83 2i9nA17 ALA 19 HA 0.09 0.05 0.36 -0.75 4.34 4.09 2i9nA17 ALA 19 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 2i9nA17 GLU 20 H -0.02 0.10 -0.39 -0.55 8.60 7.74 2i9nA17 GLU 20 HA -0.18 0.04 0.69 -0.75 4.29 4.08 2i9nA17 GLU 20 HB2 -0.04 0.00 0.21 -0.04 2.09 2.22 2i9nA17 GLU 20 HB3 -0.08 -0.01 0.19 -0.04 1.99 2.06 2i9nA17 GLU 20 HG2 -0.08 0.02 -0.02 -0.04 2.34 2.22 2i9nA17 GLU 20 HG3 -0.04 -0.07 -0.04 -0.04 2.34 2.16 2i9nA17 ALA 21 H -0.11 0.30 -0.19 -0.55 8.40 7.85 2i9nA17 ALA 21 HA -0.04 0.17 0.96 -0.75 4.34 4.68 2i9nA17 ALA 21 HB3 0.03 -0.00 0.05 -0.04 1.41 1.45 2i9nA17 TYR 22 H 0.12 0.28 0.21 -0.55 8.29 8.35 2i9nA17 TYR 22 HA 0.01 0.08 0.43 -0.75 4.56 4.32 2i9nA17 TYR 22 HB2 0.00 0.04 0.10 -0.04 3.06 3.16 2i9nA17 TYR 22 HB3 0.00 0.06 0.20 -0.04 2.98 3.20 2i9nA17 TYR 22 HD2 0.00 0.01 -0.20 -0.04 7.15 6.92 2i9nA17 TYR 22 HE2 0.00 0.02 0.02 -0.04 6.85 6.85 2i9nA17 ALA 23 H -1.16 0.14 -0.12 -0.55 8.40 6.72 2i9nA17 ALA 23 HA -0.36 0.06 0.32 -0.75 4.34 3.61 2i9nA17 ALA 23 HB3 -0.43 0.04 0.03 -0.04 1.41 1.01 2i9nA17 LYS 24 H -0.13 0.22 -0.44 -0.55 8.42 7.51 2i9nA17 LYS 24 HA -0.04 0.01 0.35 -0.75 4.32 3.89 2i9nA17 LYS 24 HB2 -0.05 0.00 0.08 -0.04 1.87 1.86 2i9nA17 LYS 24 HB3 -0.02 0.13 0.13 -0.04 1.79 1.99 2i9nA17 LYS 24 HG2 -0.01 0.01 -0.05 -0.04 1.46 1.38 2i9nA17 LYS 24 HG3 -0.01 -0.04 -0.08 -0.04 1.46 1.28 2i9nA17 LYS 24 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2i9nA17 LYS 24 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.62 2i9nA17 LYS 24 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 2i9nA17 LYS 24 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2i9nA17 ARG 25 H 0.02 0.24 -0.05 -0.55 8.46 8.12 2i9nA17 ARG 25 HA 0.03 -0.01 0.34 -0.75 4.34 3.93 2i9nA17 ARG 25 HB2 0.10 0.17 0.22 -0.04 1.90 2.34 2i9nA17 ARG 25 HB3 0.06 -0.02 0.00 -0.04 1.80 1.80 2i9nA17 ARG 25 HG2 0.03 -0.00 0.06 -0.04 1.67 1.72 2i9nA17 ARG 25 HG3 0.04 -0.00 0.08 -0.04 1.67 1.74 2i9nA17 ARG 25 HD2 0.04 -0.01 -0.00 -0.04 3.22 3.21 2i9nA17 ARG 25 HD3 0.08 -0.04 0.04 -0.04 3.22 3.26 2i9nA17 ILE 26 H 0.09 0.47 -0.38 -0.55 8.25 7.88 2i9nA17 ILE 26 HA 0.06 -0.03 0.39 -0.75 4.18 3.86 2i9nA17 ILE 26 HB 0.07 0.14 0.21 -0.04 1.89 2.27 2i9nA17 ILE 26 HG12 0.26 0.07 -0.09 -0.04 1.49 1.69 2i9nA17 ILE 26 HG13 0.36 -0.07 -0.04 -0.04 1.21 1.42 2i9nA17 ILE 26 HG23 0.07 -0.03 -0.01 -0.04 0.93 0.93 2i9nA17 ILE 26 HD13 0.16 -0.02 -0.07 -0.04 0.88 0.91 2i9nA17 ALA 27 H 0.01 0.46 0.10 -0.55 8.40 8.42 2i9nA17 ALA 27 HA 0.01 -0.04 0.37 -0.75 4.34 3.93 2i9nA17 ALA 27 HB3 -0.00 0.00 0.12 -0.04 1.41 1.48 2i9nA17 GLU 28 H 0.01 0.48 -0.31 -0.55 8.60 8.24 2i9nA17 GLU 28 HA 0.01 -0.03 0.35 -0.75 4.29 3.86 2i9nA17 GLU 28 HB2 0.02 0.17 0.21 -0.04 2.09 2.44 2i9nA17 GLU 28 HB3 0.01 -0.04 0.00 -0.04 1.99 1.92 2i9nA17 GLU 28 HG2 0.00 -0.05 -0.02 -0.04 2.34 2.23 2i9nA17 GLU 28 HG3 0.01 -0.00 -0.14 -0.04 2.34 2.16 2i9nA17 ALA 29 H 0.02 0.67 0.13 -0.55 8.40 8.67 2i9nA17 ALA 29 HA 0.01 -0.05 0.34 -0.75 4.34 3.89 2i9nA17 ALA 29 HB3 0.02 -0.02 0.13 -0.04 1.41 1.49 2i9nA17 MET 30 H 0.02 0.63 -0.10 -0.55 8.47 8.46 2i9nA17 MET 30 HA 0.01 -0.08 0.31 -0.75 4.52 4.01 2i9nA17 MET 30 HB2 0.01 0.24 0.20 -0.04 2.15 2.56 2i9nA17 MET 30 HB3 0.01 -0.10 0.04 -0.04 2.03 1.95 2i9nA17 MET 30 HG2 0.02 -0.06 0.03 -0.04 2.63 2.58 2i9nA17 MET 30 HG3 0.02 0.01 -0.18 -0.04 2.56 2.36 2i9nA17 MET 30 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 2i9nA17 ALA 31 H 0.01 0.54 -0.06 -0.55 8.40 8.34 2i9nA17 ALA 31 HA 0.00 -0.07 0.33 -0.75 4.34 3.85 2i9nA17 ALA 31 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 2i9nA17 LYS 32 H 0.01 0.16 -0.24 -0.55 8.42 7.79 2i9nA17 LYS 32 HA 0.00 0.13 0.76 -0.75 4.32 4.46 2i9nA17 LYS 32 HB2 0.00 -0.08 0.03 -0.04 1.87 1.79 2i9nA17 LYS 32 HB3 0.00 0.23 -0.18 -0.04 1.79 1.81 2i9nA17 LYS 32 HG2 0.01 -0.09 -0.06 -0.04 1.46 1.29 2i9nA17 LYS 32 HG3 0.01 -0.07 -0.17 -0.04 1.46 1.19 2i9nA17 LYS 32 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 2i9nA17 LYS 32 HD3 0.01 0.07 0.00 -0.04 1.68 1.71 2i9nA17 LYS 32 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.89 2i9nA17 LYS 32 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.87 2i9nA17 GLY 33 H 0.00 0.19 0.03 -0.55 8.43 8.11 2i9nA17 GLY 33 HA2 0.00 0.04 0.17 -0.51 4.01 3.72 2i9nA17 GLY 33 HA3 0.00 0.20 0.54 -0.51 4.01 4.24