============================================================================= 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 6.641 10.696 0.780 -99.200 -91.000 TRP6 4 1.020 8.098 9.740 -0.793 -99.200 -91.000 TYR 6 0.840 13.738 11.453 -2.984 -99.200 -91.000 TYR 11 0.840 6.540 10.413 -5.591 -99.200 -91.000 TYR 22 0.840 -15.650 4.973 10.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i9nA12 ARG 1 HA 0.06 -0.14 0.22 -0.75 4.34 3.73 2i9nA12 ARG 1 HB2 0.03 0.06 0.12 -0.04 1.90 2.07 2i9nA12 ARG 1 HB3 0.03 -0.02 0.15 -0.04 1.80 1.93 2i9nA12 ARG 1 HG2 0.04 -0.04 -0.12 -0.04 1.67 1.51 2i9nA12 ARG 1 HG3 0.03 -0.01 0.01 -0.04 1.67 1.67 2i9nA12 ARG 1 HD2 0.03 0.03 -0.03 -0.04 3.22 3.21 2i9nA12 ARG 1 HD3 0.03 -0.05 -0.10 -0.04 3.22 3.06 2i9nA12 GLY 2 H 0.11 -0.02 -0.03 -0.55 8.43 7.95 2i9nA12 GLY 2 HA2 0.08 -0.08 0.39 -0.51 4.01 3.89 2i9nA12 GLY 2 HA3 0.10 0.17 0.59 -0.51 4.01 4.35 2i9nA12 LYS 3 H 0.09 0.03 0.15 -0.55 8.42 8.13 2i9nA12 LYS 3 HA 0.13 0.11 0.52 -0.75 4.32 4.33 2i9nA12 LYS 3 HB2 -0.06 0.20 0.01 -0.04 1.87 1.99 2i9nA12 LYS 3 HB3 0.02 -0.12 0.10 -0.04 1.79 1.75 2i9nA12 LYS 3 HG2 0.05 -0.05 -0.01 -0.04 1.46 1.41 2i9nA12 LYS 3 HG3 0.01 -0.01 -0.18 -0.04 1.46 1.24 2i9nA12 LYS 3 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 2i9nA12 LYS 3 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 2i9nA12 LYS 3 HE2 0.03 -0.04 0.04 -0.04 2.99 2.99 2i9nA12 LYS 3 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 2i9nA12 TRP 4 H -0.33 0.45 0.34 -0.55 7.97 7.88 2i9nA12 TRP 4 HA 0.02 0.19 0.78 -0.75 4.62 4.85 2i9nA12 TRP 4 HB2 0.06 -0.09 0.02 -0.04 3.23 3.18 2i9nA12 TRP 4 HB3 0.05 0.14 -0.03 -0.04 3.23 3.34 2i9nA12 TRP 4 HD1 0.07 0.23 -0.10 -0.04 7.22 7.37 2i9nA12 TRP 4 HE1 0.07 0.01 -0.24 -0.04 10.20 9.99 2i9nA12 TRP 4 HE3 0.19 -0.06 -0.20 -0.04 7.59 7.49 2i9nA12 TRP 4 HZ2 0.06 0.06 -0.05 -0.04 7.44 7.48 2i9nA12 TRP 4 HZ3 0.20 0.00 -0.02 -0.04 7.13 7.28 2i9nA12 TRP 4 HH2 0.09 0.01 -0.01 -0.04 7.19 7.24 2i9nA12 THR 5 H 0.23 0.25 0.03 -0.55 8.28 8.24 2i9nA12 THR 5 HA -0.30 0.19 0.74 -0.75 4.39 4.26 2i9nA12 THR 5 HB -0.02 0.03 0.09 -0.04 4.32 4.38 2i9nA12 THR 5 HG23 -0.12 -0.02 -0.22 -0.04 1.22 0.81 2i9nA12 TYR 6 H -0.28 0.25 -0.05 -0.55 8.29 7.65 2i9nA12 TYR 6 HA 0.08 0.19 0.89 -0.75 4.56 4.96 2i9nA12 TYR 6 HB2 0.74 -0.02 -0.01 -0.04 3.06 3.72 2i9nA12 TYR 6 HB3 0.28 0.03 0.17 -0.04 2.98 3.42 2i9nA12 TYR 6 HD2 0.13 0.01 -0.16 -0.04 7.15 7.09 2i9nA12 TYR 6 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82 2i9nA12 ASN 7 H -0.06 0.24 -0.02 -0.55 8.53 8.14 2i9nA12 ASN 7 HA -0.02 0.03 0.29 -0.75 4.76 4.30 2i9nA12 ASN 7 HB2 0.18 0.11 0.02 -0.04 2.88 3.15 2i9nA12 ASN 7 HB3 0.05 0.01 0.16 -0.04 2.79 2.98 2i9nA12 ASN 7 HD21 0.12 0.03 -0.02 -0.04 7.03 7.11 2i9nA12 ASN 7 HD22 -0.03 0.00 -0.02 -0.04 7.74 7.65 2i9nA12 GLY 8 H -0.13 -0.02 -0.50 -0.55 8.43 7.24 2i9nA12 GLY 8 HA2 -0.00 0.11 0.49 -0.51 4.01 4.10 2i9nA12 GLY 8 HA3 -0.13 0.05 0.32 -0.51 4.01 3.73 2i9nA12 ILE 9 H -0.58 0.29 0.14 -0.55 8.25 7.55 2i9nA12 ILE 9 HA -0.12 0.15 0.66 -0.75 4.18 4.12 2i9nA12 ILE 9 HB -0.00 0.00 0.05 -0.04 1.89 1.90 2i9nA12 ILE 9 HG12 0.08 0.04 -0.11 -0.04 1.49 1.46 2i9nA12 ILE 9 HG13 0.20 -0.12 -0.11 -0.04 1.21 1.13 2i9nA12 ILE 9 HG23 -0.01 0.04 -0.01 -0.04 0.93 0.91 2i9nA12 ILE 9 HD13 0.18 0.02 -0.26 -0.04 0.88 0.78 2i9nA12 THR 10 H -0.07 0.13 0.10 -0.55 8.28 7.89 2i9nA12 THR 10 HA -0.14 0.16 0.41 -0.75 4.39 4.07 2i9nA12 THR 10 HB -0.03 -0.03 0.18 -0.04 4.32 4.40 2i9nA12 THR 10 HG23 -0.03 -0.00 -0.08 -0.04 1.22 1.06 2i9nA12 TYR 11 H -0.38 0.66 0.62 -0.55 8.29 8.64 2i9nA12 TYR 11 HA -0.37 0.04 0.67 -0.75 4.56 4.15 2i9nA12 TYR 11 HB2 -1.71 -0.03 0.19 -0.04 3.06 1.46 2i9nA12 TYR 11 HB3 -1.42 0.07 0.02 -0.04 2.98 1.62 2i9nA12 TYR 11 HD2 -0.90 -0.03 -0.16 -0.04 7.15 6.02 2i9nA12 TYR 11 HE2 -0.07 0.01 0.02 -0.04 6.85 6.77 2i9nA12 GLU 12 H -0.18 0.15 0.22 -0.55 8.60 8.24 2i9nA12 GLU 12 HA -0.03 0.08 0.81 -0.75 4.29 4.40 2i9nA12 GLU 12 HB2 0.00 -0.04 -0.03 -0.04 2.09 1.98 2i9nA12 GLU 12 HB3 -0.03 0.02 0.04 -0.04 1.99 1.97 2i9nA12 GLU 12 HG2 -0.07 0.01 0.07 -0.04 2.34 2.31 2i9nA12 GLU 12 HG3 -0.08 0.02 0.13 -0.04 2.34 2.37 2i9nA12 GLY 13 H 0.12 0.04 0.05 -0.55 8.43 8.08 2i9nA12 GLY 13 HA2 0.33 0.16 0.62 -0.51 4.01 4.61 2i9nA12 GLY 13 HA3 0.23 0.06 0.34 -0.51 4.01 4.13 2i9nA12 GLY 14 H 0.08 0.28 0.13 -0.55 8.43 8.38 2i9nA12 GLY 14 HA2 0.04 -0.03 0.25 -0.51 4.01 3.75 2i9nA12 GLY 14 HA3 0.04 0.17 0.51 -0.51 4.01 4.22 2i9nA12 GLY 15 H 0.02 0.11 0.10 -0.55 8.43 8.10 2i9nA12 GLY 15 HA2 0.01 -0.03 0.36 -0.51 4.01 3.84 2i9nA12 GLY 15 HA3 0.01 0.09 0.38 -0.51 4.01 3.98 2i9nA12 GLY 16 H 0.01 -0.04 -0.21 -0.55 8.43 7.64 2i9nA12 GLY 16 HA2 0.01 0.08 0.34 -0.51 4.01 3.93 2i9nA12 GLY 16 HA3 0.03 0.19 0.45 -0.51 4.01 4.17 2i9nA12 SER 17 H 0.00 0.37 0.05 -0.55 8.46 8.34 2i9nA12 SER 17 HA 0.02 0.23 0.88 -0.75 4.49 4.87 2i9nA12 SER 17 HB2 0.00 -0.02 -0.07 -0.04 3.95 3.82 2i9nA12 SER 17 HB3 -0.00 -0.24 -0.03 -0.04 3.93 3.63 2i9nA12 ALA 18 H 0.02 0.22 0.07 -0.55 8.40 8.16 2i9nA12 ALA 18 HA 0.03 0.11 0.27 -0.75 4.34 4.00 2i9nA12 ALA 18 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 2i9nA12 ALA 19 H 0.03 0.07 -0.20 -0.55 8.40 7.75 2i9nA12 ALA 19 HA 0.09 0.07 0.39 -0.75 4.34 4.14 2i9nA12 ALA 19 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 2i9nA12 GLU 20 H -0.02 0.02 -0.26 -0.55 8.60 7.79 2i9nA12 GLU 20 HA -0.15 0.04 0.60 -0.75 4.29 4.02 2i9nA12 GLU 20 HB2 -0.03 -0.08 0.19 -0.04 2.09 2.13 2i9nA12 GLU 20 HB3 -0.06 0.03 0.18 -0.04 1.99 2.10 2i9nA12 GLU 20 HG2 -0.07 -0.01 -0.08 -0.04 2.34 2.14 2i9nA12 GLU 20 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.27 2i9nA12 ALA 21 H -0.10 0.37 -0.26 -0.55 8.40 7.86 2i9nA12 ALA 21 HA -0.02 0.19 0.93 -0.75 4.34 4.69 2i9nA12 ALA 21 HB3 0.04 -0.00 0.04 -0.04 1.41 1.45 2i9nA12 TYR 22 H 0.12 0.27 0.24 -0.55 8.29 8.37 2i9nA12 TYR 22 HA 0.00 0.13 0.52 -0.75 4.56 4.46 2i9nA12 TYR 22 HB2 0.00 0.05 0.10 -0.04 3.06 3.17 2i9nA12 TYR 22 HB3 0.00 0.05 0.20 -0.04 2.98 3.20 2i9nA12 TYR 22 HD2 0.00 0.02 -0.14 -0.04 7.15 6.99 2i9nA12 TYR 22 HE2 0.00 0.01 0.03 -0.04 6.85 6.86 2i9nA12 ALA 23 H -1.27 0.19 0.06 -0.55 8.40 6.84 2i9nA12 ALA 23 HA -0.45 0.07 0.35 -0.75 4.34 3.56 2i9nA12 ALA 23 HB3 -0.46 0.05 0.07 -0.04 1.41 1.03 2i9nA12 LYS 24 H -0.16 0.11 -0.50 -0.55 8.42 7.31 2i9nA12 LYS 24 HA -0.05 0.01 0.30 -0.75 4.32 3.82 2i9nA12 LYS 24 HB2 -0.04 0.23 0.03 -0.04 1.87 2.05 2i9nA12 LYS 24 HB3 -0.02 0.03 -0.04 -0.04 1.79 1.71 2i9nA12 LYS 24 HG2 -0.07 -0.11 -0.06 -0.04 1.46 1.18 2i9nA12 LYS 24 HG3 -0.04 0.09 -0.01 -0.04 1.46 1.46 2i9nA12 LYS 24 HD2 -0.02 0.02 -0.00 -0.04 1.69 1.64 2i9nA12 LYS 24 HD3 -0.04 -0.04 -0.01 -0.04 1.68 1.55 2i9nA12 LYS 24 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.95 2i9nA12 LYS 24 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.95 2i9nA12 ARG 25 H 0.00 0.26 -0.15 -0.55 8.46 8.02 2i9nA12 ARG 25 HA 0.02 -0.01 0.35 -0.75 4.34 3.95 2i9nA12 ARG 25 HB2 0.08 0.15 0.24 -0.04 1.90 2.33 2i9nA12 ARG 25 HB3 0.06 -0.03 -0.01 -0.04 1.80 1.78 2i9nA12 ARG 25 HG2 0.03 -0.02 0.08 -0.04 1.67 1.72 2i9nA12 ARG 25 HG3 0.04 -0.02 0.06 -0.04 1.67 1.72 2i9nA12 ARG 25 HD2 0.02 -0.02 0.07 -0.04 3.22 3.26 2i9nA12 ARG 25 HD3 0.02 0.00 0.02 -0.04 3.22 3.23 2i9nA12 ILE 26 H 0.06 0.45 -0.25 -0.55 8.25 7.96 2i9nA12 ILE 26 HA 0.06 -0.01 0.39 -0.75 4.18 3.86 2i9nA12 ILE 26 HB 0.05 0.09 0.23 -0.04 1.89 2.23 2i9nA12 ILE 26 HG12 0.24 0.07 -0.13 -0.04 1.49 1.63 2i9nA12 ILE 26 HG13 0.37 -0.07 -0.03 -0.04 1.21 1.44 2i9nA12 ILE 26 HG23 0.07 -0.02 -0.02 -0.04 0.93 0.92 2i9nA12 ILE 26 HD13 0.16 -0.04 -0.06 -0.04 0.88 0.90 2i9nA12 ALA 27 H -0.00 0.46 0.06 -0.55 8.40 8.38 2i9nA12 ALA 27 HA 0.01 -0.03 0.34 -0.75 4.34 3.90 2i9nA12 ALA 27 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.44 2i9nA12 GLU 28 H 0.00 0.59 -0.26 -0.55 8.60 8.38 2i9nA12 GLU 28 HA 0.00 -0.06 0.35 -0.75 4.29 3.83 2i9nA12 GLU 28 HB2 0.01 0.17 0.22 -0.04 2.09 2.46 2i9nA12 GLU 28 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 2i9nA12 GLU 28 HG2 -0.00 -0.06 0.01 -0.04 2.34 2.24 2i9nA12 GLU 28 HG3 0.00 0.04 -0.14 -0.04 2.34 2.20 2i9nA12 ALA 29 H 0.02 0.69 0.11 -0.55 8.40 8.68 2i9nA12 ALA 29 HA 0.01 -0.06 0.37 -0.75 4.34 3.91 2i9nA12 ALA 29 HB3 0.02 -0.00 0.13 -0.04 1.41 1.52 2i9nA12 MET 30 H 0.02 0.54 -0.04 -0.55 8.47 8.44 2i9nA12 MET 30 HA 0.01 -0.08 0.31 -0.75 4.52 4.01 2i9nA12 MET 30 HB2 0.01 0.17 0.16 -0.04 2.15 2.45 2i9nA12 MET 30 HB3 0.01 -0.09 -0.01 -0.04 2.03 1.90 2i9nA12 MET 30 HG2 0.02 -0.05 0.02 -0.04 2.63 2.58 2i9nA12 MET 30 HG3 0.02 0.10 -0.20 -0.04 2.56 2.44 2i9nA12 MET 30 HE3 0.02 -0.03 -0.10 -0.04 2.10 1.95 2i9nA12 ALA 31 H 0.01 0.55 -0.11 -0.55 8.40 8.30 2i9nA12 ALA 31 HA 0.00 -0.14 0.36 -0.75 4.34 3.81 2i9nA12 ALA 31 HB3 0.00 0.01 0.14 -0.04 1.41 1.53 2i9nA12 LYS 32 H 0.01 0.36 0.02 -0.55 8.42 8.26 2i9nA12 LYS 32 HA 0.00 -0.13 0.50 -0.75 4.32 3.94 2i9nA12 LYS 32 HB2 0.00 -0.12 0.08 -0.04 1.87 1.80 2i9nA12 LYS 32 HB3 0.01 -0.10 0.11 -0.04 1.79 1.76 2i9nA12 LYS 32 HG2 0.01 0.08 0.18 -0.04 1.46 1.69 2i9nA12 LYS 32 HG3 0.01 0.19 -0.05 -0.04 1.46 1.56 2i9nA12 LYS 32 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.58 2i9nA12 LYS 32 HD3 0.01 -0.09 -0.03 -0.04 1.68 1.53 2i9nA12 LYS 32 HE2 0.01 -0.10 -0.01 -0.04 2.99 2.85 2i9nA12 LYS 32 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 2i9nA12 GLY 33 H 0.00 -0.05 0.13 -0.55 8.43 7.97 2i9nA12 GLY 33 HA2 0.00 0.15 0.22 -0.51 4.01 3.88 2i9nA12 GLY 33 HA3 0.00 -0.05 0.23 -0.51 4.01 3.68