============================================================================= 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. TYR 4 0.840 -3.739 3.610 -7.661 -99.200 -91.000 TRP 14 1.040 4.022 -0.194 -1.690 -99.200 -91.000 TRP6 14 1.020 2.013 -1.162 -2.570 -99.200 -91.000 TYR 16 0.840 4.187 -3.078 8.886 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rq2A12 PRO 1 HA 0.00 -0.07 0.19 -0.51 4.44 4.05 2rq2A12 PRO 1 HB2 0.01 -0.10 -0.05 -0.04 2.28 2.10 2rq2A12 PRO 1 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 2rq2A12 PRO 1 HG2 0.00 0.00 0.00 -0.04 2.03 2.00 2rq2A12 PRO 1 HG3 0.01 0.02 0.02 -0.04 2.03 2.03 2rq2A12 PRO 1 HD2 0.00 0.02 0.06 -0.04 3.68 3.72 2rq2A12 PRO 1 HD3 0.00 0.01 0.04 -0.04 3.65 3.67 2rq2A12 ALA 2 H 0.00 0.03 0.09 -0.55 8.40 7.98 2rq2A12 ALA 2 HA 0.00 0.07 0.37 -0.75 4.34 4.03 2rq2A12 ALA 2 HB3 -0.01 0.03 -0.05 -0.04 1.41 1.34 2rq2A12 ILE 3 H 0.01 0.11 0.18 -0.55 8.25 8.01 2rq2A12 ILE 3 HA -0.08 0.18 0.71 -0.75 4.18 4.25 2rq2A12 ILE 3 HB 0.03 0.02 0.11 -0.04 1.89 2.00 2rq2A12 ILE 3 HG12 -0.00 -0.28 0.04 -0.04 1.49 1.21 2rq2A12 ILE 3 HG13 0.00 0.09 0.04 -0.04 1.21 1.30 2rq2A12 ILE 3 HG23 -0.10 0.03 0.04 -0.04 0.93 0.85 2rq2A12 ILE 3 HD13 -0.03 0.04 -0.02 -0.04 0.88 0.82 2rq2A12 TYR 4 H 0.08 0.06 -0.01 -0.55 8.29 7.87 2rq2A12 TYR 4 HA -0.08 0.26 0.85 -0.75 4.56 4.83 2rq2A12 TYR 4 HB2 -0.03 -0.07 0.03 -0.04 3.06 2.95 2rq2A12 TYR 4 HB3 -0.04 0.07 0.13 -0.04 2.98 3.09 2rq2A12 TYR 4 HD2 -0.06 -0.04 0.01 -0.04 7.15 7.02 2rq2A12 TYR 4 HE2 -0.05 0.02 -0.01 -0.04 6.85 6.77 2rq2A12 ILE 5 H -0.00 0.09 -0.44 -0.55 8.25 7.35 2rq2A12 ILE 5 HA 0.02 0.24 0.62 -0.75 4.18 4.31 2rq2A12 ILE 5 HB -0.01 0.00 0.02 -0.04 1.89 1.86 2rq2A12 ILE 5 HG12 0.02 0.11 -0.11 -0.04 1.49 1.46 2rq2A12 ILE 5 HG13 0.02 -0.34 -0.12 -0.04 1.21 0.74 2rq2A12 ILE 5 HG23 -0.01 0.04 0.12 -0.04 0.93 1.04 2rq2A12 ILE 5 HD13 0.00 0.05 0.00 -0.04 0.88 0.89 2rq2A12 GLY 6 H -0.04 0.08 -0.75 -0.55 8.43 7.17 2rq2A12 GLY 6 HA2 -0.09 0.07 0.20 -0.51 4.01 3.67 2rq2A12 GLY 6 HA3 -0.06 0.22 0.71 -0.51 4.01 4.37 2rq2A12 ALA 7 H -0.11 -0.06 -0.26 -0.55 8.40 7.42 2rq2A12 ALA 7 HA -0.15 0.02 0.35 -0.75 4.34 3.81 2rq2A12 ALA 7 HB3 -0.31 0.07 -0.02 -0.04 1.41 1.11 2rq2A12 THR 8 H -0.07 0.15 -0.01 -0.55 8.28 7.80 2rq2A12 THR 8 HA -0.05 0.25 0.75 -0.75 4.39 4.58 2rq2A12 THR 8 HB -0.03 0.01 -0.01 -0.04 4.32 4.25 2rq2A12 THR 8 HG23 -0.02 0.01 0.10 -0.04 1.22 1.26 2rq2A12 VAL 9 H -0.06 0.05 -0.18 -0.55 8.24 7.50 2rq2A12 VAL 9 HA -0.02 0.21 0.74 -0.75 4.13 4.31 2rq2A12 VAL 9 HB -0.04 0.01 0.02 -0.04 2.12 2.07 2rq2A12 VAL 9 HG13 -0.02 0.01 0.11 -0.04 0.97 1.03 2rq2A12 VAL 9 HG23 -0.04 0.00 -0.06 -0.04 0.95 0.82 2rq2A12 GLY 10 H -0.03 0.12 -0.45 -0.55 8.43 7.52 2rq2A12 GLY 10 HA2 0.03 0.07 0.47 -0.51 4.01 4.07 2rq2A12 GLY 10 HA3 0.03 0.04 0.30 -0.51 4.01 3.87 2rq2A12 PRO 11 HA 0.10 0.21 0.51 -0.51 4.44 4.75 2rq2A12 PRO 11 HB2 0.07 0.05 0.01 -0.04 2.28 2.37 2rq2A12 PRO 11 HB3 0.02 0.15 0.13 -0.04 2.02 2.28 2rq2A12 PRO 11 HG2 0.04 -0.06 0.10 -0.04 2.03 2.07 2rq2A12 PRO 11 HG3 0.01 0.17 0.06 -0.04 2.03 2.23 2rq2A12 PRO 11 HD2 0.02 0.12 -0.06 -0.04 3.68 3.73 2rq2A12 PRO 11 HD3 0.00 0.07 -0.29 -0.04 3.65 3.39 2rq2A12 SER 12 H 0.07 0.17 -0.02 -0.55 8.46 8.14 2rq2A12 SER 12 HA 0.09 0.12 0.40 -0.75 4.49 4.35 2rq2A12 SER 12 HB2 0.04 -0.05 0.15 -0.04 3.95 4.04 2rq2A12 SER 12 HB3 0.02 0.07 0.01 -0.04 3.93 3.99 2rq2A12 VAL 13 H 0.06 0.12 -0.09 -0.55 8.24 7.78 2rq2A12 VAL 13 HA 0.04 0.05 0.31 -0.75 4.13 3.77 2rq2A12 VAL 13 HB 0.10 0.05 0.00 -0.04 2.12 2.22 2rq2A12 VAL 13 HG13 0.06 0.01 -0.01 -0.04 0.97 0.99 2rq2A12 VAL 13 HG23 0.01 0.01 0.06 -0.04 0.95 0.98 2rq2A12 TRP 14 H 0.28 0.17 -0.76 -0.55 7.97 7.12 2rq2A12 TRP 14 HA 0.03 -0.02 0.39 -0.75 4.62 4.27 2rq2A12 TRP 14 HB2 -0.00 0.08 0.19 -0.04 3.23 3.45 2rq2A12 TRP 14 HB3 0.01 0.22 0.26 -0.04 3.23 3.68 2rq2A12 TRP 14 HD1 0.01 0.05 0.04 -0.04 7.22 7.29 2rq2A12 TRP 14 HE1 0.02 -0.00 -0.03 -0.04 10.20 10.14 2rq2A12 TRP 14 HE3 0.01 -0.01 0.04 -0.04 7.59 7.59 2rq2A12 TRP 14 HZ2 0.02 0.01 -0.02 -0.04 7.44 7.41 2rq2A12 TRP 14 HZ3 0.03 -0.00 -0.01 -0.04 7.13 7.10 2rq2A12 TRP 14 HH2 0.04 0.01 -0.02 -0.04 7.19 7.18 2rq2A12 ALA 15 H 0.18 0.56 0.04 -0.55 8.40 8.63 2rq2A12 ALA 15 HA -0.35 -0.01 0.41 -0.75 4.34 3.63 2rq2A12 ALA 15 HB3 0.06 0.04 0.15 -0.04 1.41 1.62 2rq2A12 TYR 16 H 0.09 0.40 -0.59 -0.55 8.29 7.64 2rq2A12 TYR 16 HA -0.08 0.02 0.49 -0.75 4.56 4.23 2rq2A12 TYR 16 HB2 -0.03 -0.02 0.07 -0.04 3.06 3.03 2rq2A12 TYR 16 HB3 -0.04 0.12 0.11 -0.04 2.98 3.13 2rq2A12 TYR 16 HD2 -0.03 0.01 -0.05 -0.04 7.15 7.04 2rq2A12 TYR 16 HE2 -0.02 0.00 -0.01 -0.04 6.85 6.79 2rq2A12 LEU 17 H -0.10 0.52 0.01 -0.55 8.37 8.26 2rq2A12 LEU 17 HA -0.11 0.02 0.52 -0.75 4.35 4.03 2rq2A12 LEU 17 HB2 -0.03 -0.04 0.11 -0.04 1.64 1.64 2rq2A12 LEU 17 HB3 -0.10 0.14 0.26 -0.04 1.64 1.89 2rq2A12 LEU 17 HG -0.58 0.06 -0.26 -0.04 1.64 0.83 2rq2A12 LEU 17 HD13 -0.10 -0.02 -0.04 -0.04 0.93 0.72 2rq2A12 LEU 17 HD23 0.06 -0.01 0.01 -0.04 0.89 0.91 2rq2A12 VAL 18 H -0.52 0.45 -0.14 -0.55 8.24 7.48 2rq2A12 VAL 18 HA -0.33 0.06 0.45 -0.75 4.13 3.56 2rq2A12 VAL 18 HB -0.54 0.07 0.13 -0.04 2.12 1.73 2rq2A12 VAL 18 HG13 -0.19 -0.01 -0.07 -0.04 0.97 0.66 2rq2A12 VAL 18 HG23 -1.10 0.01 -0.01 -0.04 0.95 -0.19 2rq2A12 ALA 19 H -0.26 0.42 -0.20 -0.55 8.40 7.81 2rq2A12 ALA 19 HA -0.15 0.04 0.42 -0.75 4.34 3.90 2rq2A12 ALA 19 HB3 -0.21 0.09 0.16 -0.04 1.41 1.40 2rq2A12 LEU 20 H -0.29 0.47 -0.14 -0.55 8.37 7.87 2rq2A12 LEU 20 HA -0.18 0.03 0.43 -0.75 4.35 3.88 2rq2A12 LEU 20 HB2 -0.21 0.13 0.23 -0.04 1.64 1.76 2rq2A12 LEU 20 HB3 -0.13 -0.02 0.03 -0.04 1.64 1.47 2rq2A12 LEU 20 HG -0.51 -0.00 0.10 -0.04 1.64 1.19 2rq2A12 LEU 20 HD13 -0.25 -0.02 0.02 -0.04 0.93 0.65 2rq2A12 LEU 20 HD23 -0.15 -0.01 0.04 -0.04 0.89 0.72 2rq2A12 VAL 21 H -0.15 0.46 -0.11 -0.55 8.24 7.90 2rq2A12 VAL 21 HA -0.07 -0.00 0.39 -0.75 4.13 3.70 2rq2A12 VAL 21 HB -0.12 0.11 0.12 -0.04 2.12 2.19 2rq2A12 VAL 21 HG13 -0.05 -0.03 0.06 -0.04 0.97 0.91 2rq2A12 VAL 21 HG23 -0.08 0.02 0.11 -0.04 0.95 0.97 2rq2A12 GLY 22 H -0.12 0.21 -0.95 -0.55 8.43 7.03 2rq2A12 GLY 22 HA2 -0.06 0.01 0.51 -0.51 4.01 3.96 2rq2A12 GLY 22 HA3 -0.08 0.10 0.32 -0.51 4.01 3.84 2rq2A12 ALA 23 H -0.08 0.50 -0.07 -0.55 8.40 8.20 2rq2A12 ALA 23 HA -0.05 0.01 0.37 -0.75 4.34 3.92 2rq2A12 ALA 23 HB3 -0.06 0.03 0.13 -0.04 1.41 1.47 2rq2A12 ALA 24 H -0.05 0.26 -0.58 -0.55 8.40 7.48 2rq2A12 ALA 24 HA -0.03 0.03 0.43 -0.75 4.34 4.02 2rq2A12 ALA 24 HB3 -0.03 0.06 0.08 -0.04 1.41 1.48 2rq2A12 ALA 25 H -0.03 0.38 -0.20 -0.55 8.40 8.00 2rq2A12 ALA 25 HA -0.02 0.06 0.44 -0.75 4.34 4.07 2rq2A12 ALA 25 HB3 -0.02 0.02 0.10 -0.04 1.41 1.46 2rq2A12 VAL 26 H -0.03 0.30 -0.54 -0.55 8.24 7.42 2rq2A12 VAL 26 HA -0.02 0.07 0.46 -0.75 4.13 3.88 2rq2A12 VAL 26 HB -0.03 0.17 0.07 -0.04 2.12 2.30 2rq2A12 VAL 26 HG13 -0.02 -0.03 0.06 -0.04 0.97 0.94 2rq2A12 VAL 26 HG23 -0.03 0.05 -0.05 -0.04 0.95 0.88 2rq2A12 THR 27 H -0.02 0.26 -0.57 -0.55 8.28 7.41 2rq2A12 THR 27 HA -0.01 0.11 0.75 -0.75 4.39 4.48 2rq2A12 THR 27 HB -0.02 0.16 0.21 -0.04 4.32 4.64 2rq2A12 THR 27 HG23 -0.01 -0.03 -0.07 -0.04 1.22 1.07 2rq2A12 ALA 28 H -0.01 0.34 0.01 -0.55 8.40 8.19 2rq2A12 ALA 28 HA -0.01 0.07 0.59 -0.75 4.34 4.24 2rq2A12 ALA 28 HB3 -0.01 -0.00 0.16 -0.04 1.41 1.52 2rq2A12 ALA 29 H -0.01 0.31 -0.44 -0.55 8.40 7.71 2rq2A12 ALA 29 HA -0.01 0.14 0.52 -0.75 4.34 4.23 2rq2A12 ALA 29 HB3 -0.01 -0.02 0.03 -0.04 1.41 1.37 2rq2A12 ASN 30 H -0.00 0.03 -0.00 -0.55 8.53 8.00 2rq2A12 ASN 30 HA -0.00 0.01 0.18 -0.75 4.76 4.19 2rq2A12 ASN 30 HB2 -0.00 0.26 -0.14 -0.04 2.88 2.95 2rq2A12 ASN 30 HB3 -0.00 -0.04 0.01 -0.04 2.79 2.72 2rq2A12 ASN 30 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.97 2rq2A12 ASN 30 HD22 -0.00 -0.01 -0.02 -0.04 7.74 7.67