============================================================================= 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 -1.569 0.573 -25.535 -99.200 -91.000 TRP6 4 1.020 -2.397 -0.985 -27.084 -99.200 -91.000 TYR 6 0.840 -2.185 -8.567 -27.064 -99.200 -91.000 TYR 11 0.840 0.910 -4.981 -22.491 -99.200 -91.000 TYR 26 0.840 -14.390 -0.758 3.603 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i9oA12 ARG 1 HA -0.16 -0.09 0.15 -0.75 4.34 3.49 2i9oA12 ARG 1 HB2 -0.16 -0.00 0.00 -0.04 1.90 1.70 2i9oA12 ARG 1 HB3 -0.27 0.03 -0.19 -0.04 1.80 1.33 2i9oA12 ARG 1 HG2 -0.54 -0.02 -0.06 -0.04 1.67 1.01 2i9oA12 ARG 1 HG3 -0.25 -0.01 0.01 -0.04 1.67 1.38 2i9oA12 ARG 1 HD2 -0.28 0.01 -0.03 -0.04 3.22 2.88 2i9oA12 ARG 1 HD3 -0.35 0.00 -0.02 -0.04 3.22 2.81 2i9oA12 GLY 2 H -0.16 0.06 -0.07 -0.55 8.43 7.72 2i9oA12 GLY 2 HA2 -0.05 0.24 0.87 -0.51 4.01 4.56 2i9oA12 GLY 2 HA3 -0.05 -0.06 0.35 -0.51 4.01 3.74 2i9oA12 LYS 3 H -0.03 0.14 0.14 -0.55 8.42 8.11 2i9oA12 LYS 3 HA 0.06 0.15 0.70 -0.75 4.32 4.47 2i9oA12 LYS 3 HB2 0.02 -0.00 0.11 -0.04 1.87 1.97 2i9oA12 LYS 3 HB3 0.05 0.01 -0.00 -0.04 1.79 1.81 2i9oA12 LYS 3 HG2 0.02 0.05 -0.08 -0.04 1.46 1.42 2i9oA12 LYS 3 HG3 0.00 -0.04 0.06 -0.04 1.46 1.45 2i9oA12 LYS 3 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 2i9oA12 LYS 3 HD3 0.02 -0.01 0.00 -0.04 1.68 1.66 2i9oA12 LYS 3 HE2 0.02 0.00 -0.01 -0.04 2.99 2.97 2i9oA12 LYS 3 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 2i9oA12 TRP 4 H 0.25 0.20 0.00 -0.55 7.97 7.88 2i9oA12 TRP 4 HA -0.00 0.16 0.43 -0.75 4.62 4.46 2i9oA12 TRP 4 HB2 0.05 0.08 0.08 -0.04 3.23 3.40 2i9oA12 TRP 4 HB3 0.07 -0.19 0.30 -0.04 3.23 3.36 2i9oA12 TRP 4 HD1 0.05 0.03 -0.01 -0.04 7.22 7.26 2i9oA12 TRP 4 HE1 0.03 -0.01 -0.02 -0.04 10.20 10.16 2i9oA12 TRP 4 HE3 -0.04 0.00 -0.45 -0.04 7.59 7.06 2i9oA12 TRP 4 HZ2 0.00 -0.00 -0.03 -0.04 7.44 7.37 2i9oA12 TRP 4 HZ3 0.02 0.02 -0.14 -0.04 7.13 6.98 2i9oA12 TRP 4 HH2 -0.01 -0.01 -0.04 -0.04 7.19 7.08 2i9oA12 THR 5 H 0.16 0.68 -0.13 -0.55 8.28 8.45 2i9oA12 THR 5 HA 0.02 0.08 0.54 -0.75 4.39 4.28 2i9oA12 THR 5 HB 0.05 0.04 0.05 -0.04 4.32 4.42 2i9oA12 THR 5 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.05 2i9oA12 TYR 6 H -0.08 0.25 -0.20 -0.55 8.29 7.71 2i9oA12 TYR 6 HA 0.05 0.19 0.84 -0.75 4.56 4.89 2i9oA12 TYR 6 HB2 -0.09 0.03 -0.14 -0.04 3.06 2.82 2i9oA12 TYR 6 HB3 -0.46 0.06 0.04 -0.04 2.98 2.58 2i9oA12 TYR 6 HD2 -0.02 0.00 -0.01 -0.04 7.15 7.09 2i9oA12 TYR 6 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.80 2i9oA12 ASN 7 H -0.08 0.17 -0.14 -0.55 8.53 7.94 2i9oA12 ASN 7 HA -0.12 0.01 0.28 -0.75 4.76 4.18 2i9oA12 ASN 7 HB2 -0.59 0.11 -0.17 -0.04 2.88 2.19 2i9oA12 ASN 7 HB3 -0.22 0.01 0.19 -0.04 2.79 2.73 2i9oA12 ASN 7 HD21 -0.17 0.02 -0.01 -0.04 7.03 6.83 2i9oA12 ASN 7 HD22 -0.08 0.00 -0.01 -0.04 7.74 7.61 2i9oA12 GLY 8 H -0.08 0.05 -0.33 -0.55 8.43 7.52 2i9oA12 GLY 8 HA2 -0.04 0.04 0.27 -0.51 4.01 3.78 2i9oA12 GLY 8 HA3 -0.04 0.14 0.46 -0.51 4.01 4.05 2i9oA12 ILE 9 H 0.05 0.23 0.10 -0.55 8.25 8.07 2i9oA12 ILE 9 HA 0.03 0.10 0.84 -0.75 4.18 4.40 2i9oA12 ILE 9 HB 0.11 0.07 0.06 -0.04 1.89 2.09 2i9oA12 ILE 9 HG12 0.15 -0.01 0.05 -0.04 1.49 1.65 2i9oA12 ILE 9 HG13 0.30 -0.05 0.15 -0.04 1.21 1.58 2i9oA12 ILE 9 HG23 0.05 -0.00 -0.03 -0.04 0.93 0.91 2i9oA12 ILE 9 HD13 0.25 0.06 -0.08 -0.04 0.88 1.07 2i9oA12 THR 10 H 0.05 0.08 0.12 -0.55 8.28 7.97 2i9oA12 THR 10 HA -0.02 0.24 0.29 -0.75 4.39 4.14 2i9oA12 THR 10 HB 0.09 0.00 0.01 -0.04 4.32 4.38 2i9oA12 THR 10 HG23 0.15 -0.01 -0.25 -0.04 1.22 1.06 2i9oA12 TYR 11 H 0.19 0.54 0.19 -0.55 8.29 8.66 2i9oA12 TYR 11 HA 0.00 0.16 0.94 -0.75 4.56 4.91 2i9oA12 TYR 11 HB2 -0.27 -0.03 0.25 -0.04 3.06 2.98 2i9oA12 TYR 11 HB3 -0.21 0.04 0.09 -0.04 2.98 2.86 2i9oA12 TYR 11 HD2 -0.31 0.06 -0.36 -0.04 7.15 6.49 2i9oA12 TYR 11 HE2 -0.14 -0.07 -0.02 -0.04 6.85 6.59 2i9oA12 GLU 12 H 0.15 0.16 -0.02 -0.55 8.60 8.35 2i9oA12 GLU 12 HA 0.16 -0.06 0.33 -0.75 4.29 3.97 2i9oA12 GLU 12 HB2 0.07 0.09 0.04 -0.04 2.09 2.26 2i9oA12 GLU 12 HB3 0.09 -0.05 0.08 -0.04 1.99 2.07 2i9oA12 GLU 12 HG2 0.06 -0.07 0.07 -0.04 2.34 2.36 2i9oA12 GLU 12 HG3 0.04 0.08 -0.08 -0.04 2.34 2.35 2i9oA12 GLY 13 H 0.13 0.03 0.05 -0.55 8.43 8.09 2i9oA12 GLY 13 HA2 0.09 0.22 0.82 -0.51 4.01 4.63 2i9oA12 GLY 13 HA3 0.15 -0.00 0.35 -0.51 4.01 4.00 2i9oA12 GLY 14 H 0.07 0.14 0.12 -0.55 8.43 8.22 2i9oA12 GLY 14 HA2 0.04 0.13 0.65 -0.51 4.01 4.32 2i9oA12 GLY 14 HA3 0.04 0.02 0.36 -0.51 4.01 3.91 2i9oA12 GLY 15 H 0.03 0.35 0.14 -0.55 8.43 8.40 2i9oA12 GLY 15 HA2 0.02 0.08 0.38 -0.51 4.01 3.98 2i9oA12 GLY 15 HA3 0.03 -0.04 0.31 -0.51 4.01 3.80 2i9oA12 GLY 16 H 0.02 0.08 0.04 -0.55 8.43 8.02 2i9oA12 GLY 16 HA2 0.02 0.12 0.43 -0.51 4.01 4.06 2i9oA12 GLY 16 HA3 0.02 -0.09 0.39 -0.51 4.01 3.82 2i9oA12 GLY 17 H 0.02 -0.03 0.03 -0.55 8.43 7.91 2i9oA12 GLY 17 HA2 0.02 0.25 0.76 -0.51 4.01 4.53 2i9oA12 GLY 17 HA3 0.02 0.01 0.30 -0.51 4.01 3.83 2i9oA12 GLY 18 H 0.02 0.04 0.05 -0.55 8.43 8.00 2i9oA12 GLY 18 HA2 0.03 -0.03 0.40 -0.51 4.01 3.89 2i9oA12 GLY 18 HA3 0.03 0.25 0.86 -0.51 4.01 4.64 2i9oA12 GLY 19 H 0.02 0.30 0.23 -0.55 8.43 8.43 2i9oA12 GLY 19 HA2 0.02 0.08 0.29 -0.51 4.01 3.88 2i9oA12 GLY 19 HA3 0.02 0.11 0.53 -0.51 4.01 4.15 2i9oA12 GLY 20 H 0.02 0.11 0.02 -0.55 8.43 8.03 2i9oA12 GLY 20 HA2 0.02 0.05 0.31 -0.51 4.01 3.88 2i9oA12 GLY 20 HA3 0.02 0.19 0.70 -0.51 4.01 4.40 2i9oA12 SER 21 H 0.02 0.22 0.10 -0.55 8.46 8.25 2i9oA12 SER 21 HA 0.02 0.16 0.86 -0.75 4.49 4.79 2i9oA12 SER 21 HB2 0.02 -0.15 -0.08 -0.04 3.95 3.71 2i9oA12 SER 21 HB3 0.02 0.09 0.02 -0.04 3.93 4.01 2i9oA12 ALA 22 H 0.03 0.27 0.14 -0.55 8.40 8.29 2i9oA12 ALA 22 HA 0.03 0.24 0.69 -0.75 4.34 4.55 2i9oA12 ALA 22 HB3 0.03 0.06 0.08 -0.04 1.41 1.54 2i9oA12 ALA 23 H 0.07 0.18 0.14 -0.55 8.40 8.24 2i9oA12 ALA 23 HA 0.26 0.24 0.81 -0.75 4.34 4.90 2i9oA12 ALA 23 HB3 0.15 0.05 0.12 -0.04 1.41 1.68 2i9oA12 GLU 24 H 0.07 0.02 -0.47 -0.55 8.60 7.67 2i9oA12 GLU 24 HA -0.01 0.28 0.90 -0.75 4.29 4.72 2i9oA12 GLU 24 HB2 0.02 -0.11 0.05 -0.04 2.09 2.01 2i9oA12 GLU 24 HB3 0.00 0.10 0.05 -0.04 1.99 2.10 2i9oA12 GLU 24 HG2 0.02 0.06 -0.15 -0.04 2.34 2.22 2i9oA12 GLU 24 HG3 0.02 -0.01 -0.00 -0.04 2.34 2.31 2i9oA12 ALA 25 H 0.07 0.16 -0.33 -0.55 8.40 7.76 2i9oA12 ALA 25 HA 0.01 0.22 0.79 -0.75 4.34 4.60 2i9oA12 ALA 25 HB3 0.03 0.06 0.10 -0.04 1.41 1.56 2i9oA12 TYR 26 H 0.07 -0.01 -0.53 -0.55 8.29 7.27 2i9oA12 TYR 26 HA 0.00 0.28 0.95 -0.75 4.56 5.04 2i9oA12 TYR 26 HB2 0.00 0.10 0.05 -0.04 3.06 3.18 2i9oA12 TYR 26 HB3 0.00 -0.02 0.03 -0.04 2.98 2.95 2i9oA12 TYR 26 HD2 0.00 -0.05 -0.06 -0.04 7.15 7.01 2i9oA12 TYR 26 HE2 0.00 0.03 -0.02 -0.04 6.85 6.82 2i9oA12 ALA 27 H -0.68 0.18 -0.06 -0.55 8.40 7.30 2i9oA12 ALA 27 HA -0.80 0.12 0.42 -0.75 4.34 3.33 2i9oA12 ALA 27 HB3 -0.55 0.06 0.09 -0.04 1.41 0.98 2i9oA12 LYS 28 H -0.15 -0.10 -0.81 -0.55 8.42 6.80 2i9oA12 LYS 28 HA -0.08 0.21 0.62 -0.75 4.32 4.31 2i9oA12 LYS 28 HB2 -0.04 0.04 0.02 -0.04 1.87 1.85 2i9oA12 LYS 28 HB3 -0.06 0.15 0.03 -0.04 1.79 1.87 2i9oA12 LYS 28 HG2 -0.02 -0.20 -0.30 -0.04 1.46 0.90 2i9oA12 LYS 28 HG3 -0.01 0.07 -0.27 -0.04 1.46 1.21 2i9oA12 LYS 28 HD2 -0.01 0.12 0.09 -0.04 1.69 1.85 2i9oA12 LYS 28 HD3 0.00 -0.01 0.07 -0.04 1.68 1.70 2i9oA12 LYS 28 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 2i9oA12 LYS 28 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 2i9oA12 ARG 29 H -0.02 0.08 -0.27 -0.55 8.46 7.70 2i9oA12 ARG 29 HA -0.00 0.13 0.50 -0.75 4.34 4.20 2i9oA12 ARG 29 HB2 0.04 0.06 0.09 -0.04 1.90 2.05 2i9oA12 ARG 29 HB3 0.02 0.01 0.06 -0.04 1.80 1.85 2i9oA12 ARG 29 HG2 0.01 -0.05 -0.01 -0.04 1.67 1.58 2i9oA12 ARG 29 HG3 0.03 0.14 0.04 -0.04 1.67 1.84 2i9oA12 ARG 29 HD2 0.04 -0.01 0.09 -0.04 3.22 3.29 2i9oA12 ARG 29 HD3 0.02 -0.03 0.04 -0.04 3.22 3.22 2i9oA12 ILE 30 H -0.00 0.61 -0.03 -0.55 8.25 8.28 2i9oA12 ILE 30 HA 0.05 -0.00 0.30 -0.75 4.18 3.76 2i9oA12 ILE 30 HB -0.07 0.03 -0.02 -0.04 1.89 1.79 2i9oA12 ILE 30 HG12 0.20 -0.01 0.10 -0.04 1.49 1.73 2i9oA12 ILE 30 HG13 0.06 -0.09 -0.19 -0.04 1.21 0.96 2i9oA12 ILE 30 HG23 0.05 0.00 -0.09 -0.04 0.93 0.85 2i9oA12 ILE 30 HD13 0.26 -0.01 -0.02 -0.04 0.88 1.07 2i9oA12 ALA 31 H -0.03 0.13 -1.11 -0.55 8.40 6.85 2i9oA12 ALA 31 HA -0.01 0.00 0.26 -0.75 4.34 3.84 2i9oA12 ALA 31 HB3 -0.02 0.09 0.03 -0.04 1.41 1.46 2i9oA12 GLU 32 H -0.00 0.32 0.02 -0.55 8.60 8.39 2i9oA12 GLU 32 HA 0.00 0.03 0.38 -0.75 4.29 3.94 2i9oA12 GLU 32 HB2 0.00 0.01 0.07 -0.04 2.09 2.13 2i9oA12 GLU 32 HB3 0.00 -0.06 0.16 -0.04 1.99 2.05 2i9oA12 GLU 32 HG2 0.01 0.06 0.06 -0.04 2.34 2.43 2i9oA12 GLU 32 HG3 0.01 0.09 -0.29 -0.04 2.34 2.11 2i9oA12 ALA 33 H 0.01 0.18 -0.25 -0.55 8.40 7.80 2i9oA12 ALA 33 HA 0.01 0.01 0.32 -0.75 4.34 3.93 2i9oA12 ALA 33 HB3 0.03 -0.04 0.06 -0.04 1.41 1.41 2i9oA12 MET 34 H 0.01 0.64 0.01 -0.55 8.47 8.58 2i9oA12 MET 34 HA 0.01 -0.06 0.32 -0.75 4.52 4.04 2i9oA12 MET 34 HB2 0.00 0.11 0.02 -0.04 2.15 2.24 2i9oA12 MET 34 HB3 0.01 -0.10 0.08 -0.04 2.03 1.98 2i9oA12 MET 34 HG2 0.02 0.14 0.06 -0.04 2.63 2.82 2i9oA12 MET 34 HG3 0.02 -0.09 -0.02 -0.04 2.56 2.43 2i9oA12 MET 34 HE3 0.02 -0.02 -0.01 -0.04 2.10 2.06 2i9oA12 ALA 35 H 0.01 0.21 -1.04 -0.55 8.40 7.03 2i9oA12 ALA 35 HA 0.00 -0.09 0.76 -0.75 4.34 4.26 2i9oA12 ALA 35 HB3 0.00 -0.02 0.12 -0.04 1.41 1.47 2i9oA12 LYS 36 H 0.00 -0.01 0.17 -0.55 8.42 8.02 2i9oA12 LYS 36 HA 0.00 0.02 0.32 -0.75 4.32 3.91 2i9oA12 LYS 36 HB2 0.00 -0.02 0.07 -0.04 1.87 1.89 2i9oA12 LYS 36 HB3 0.00 -0.08 0.08 -0.04 1.79 1.75 2i9oA12 LYS 36 HG2 0.00 0.04 0.09 -0.04 1.46 1.55 2i9oA12 LYS 36 HG3 0.00 0.02 0.14 -0.04 1.46 1.57 2i9oA12 LYS 36 HD2 0.00 -0.03 0.04 -0.04 1.69 1.67 2i9oA12 LYS 36 HD3 0.00 0.00 0.04 -0.04 1.68 1.69 2i9oA12 LYS 36 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 2i9oA12 LYS 36 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 2i9oA12 GLY 37 H 0.00 0.03 0.09 -0.55 8.43 8.01 2i9oA12 GLY 37 HA2 0.00 0.20 0.58 -0.51 4.01 4.28 2i9oA12 GLY 37 HA3 0.00 0.09 0.18 -0.51 4.01 3.78