============================================================================= 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 1.593 18.915 -4.759 -99.200 -91.000 TRP 14 1.040 3.896 -0.548 -2.080 -99.200 -91.000 TRP6 14 1.020 1.902 -1.694 -2.757 -99.200 -91.000 TYR 16 0.840 4.538 -2.387 8.881 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rq2A4 PRO 1 HA -0.00 -0.01 0.12 -0.51 4.44 4.04 2rq2A4 PRO 1 HB2 -0.00 -0.18 0.06 -0.04 2.28 2.12 2rq2A4 PRO 1 HB3 -0.00 0.03 0.05 -0.04 2.02 2.06 2rq2A4 PRO 1 HG2 0.00 -0.03 -0.08 -0.04 2.03 1.89 2rq2A4 PRO 1 HG3 0.00 0.01 0.00 -0.04 2.03 2.00 2rq2A4 PRO 1 HD2 0.00 0.00 0.02 -0.04 3.68 3.66 2rq2A4 PRO 1 HD3 0.00 0.01 0.03 -0.04 3.65 3.65 2rq2A4 ALA 2 H -0.01 0.08 -0.04 -0.55 8.40 7.89 2rq2A4 ALA 2 HA 0.01 0.04 0.32 -0.75 4.34 3.95 2rq2A4 ALA 2 HB3 0.00 0.04 -0.20 -0.04 1.41 1.22 2rq2A4 ILE 3 H 0.01 0.13 0.07 -0.55 8.25 7.91 2rq2A4 ILE 3 HA -0.06 0.13 0.42 -0.75 4.18 3.91 2rq2A4 ILE 3 HB 0.03 -0.09 0.22 -0.04 1.89 2.01 2rq2A4 ILE 3 HG12 -0.02 0.07 0.06 -0.04 1.49 1.56 2rq2A4 ILE 3 HG13 -0.01 -0.12 0.10 -0.04 1.21 1.14 2rq2A4 ILE 3 HG23 -0.05 0.06 -0.03 -0.04 0.93 0.87 2rq2A4 ILE 3 HD13 0.01 0.02 0.04 -0.04 0.88 0.91 2rq2A4 TYR 4 H 0.12 0.13 0.04 -0.55 8.29 8.02 2rq2A4 TYR 4 HA -0.00 0.24 0.65 -0.75 4.56 4.69 2rq2A4 TYR 4 HB2 -0.00 -0.06 0.11 -0.04 3.06 3.07 2rq2A4 TYR 4 HB3 -0.01 0.04 0.13 -0.04 2.98 3.11 2rq2A4 TYR 4 HD2 -0.00 -0.01 0.04 -0.04 7.15 7.14 2rq2A4 TYR 4 HE2 -0.00 0.01 0.01 -0.04 6.85 6.83 2rq2A4 ILE 5 H 0.06 0.09 -1.03 -0.55 8.25 6.82 2rq2A4 ILE 5 HA 0.06 0.19 0.63 -0.75 4.18 4.30 2rq2A4 ILE 5 HB 0.03 -0.02 -0.04 -0.04 1.89 1.81 2rq2A4 ILE 5 HG12 0.06 -0.22 -0.24 -0.04 1.49 1.06 2rq2A4 ILE 5 HG13 0.03 0.02 -0.06 -0.04 1.21 1.16 2rq2A4 ILE 5 HG23 0.02 0.02 0.10 -0.04 0.93 1.02 2rq2A4 ILE 5 HD13 0.03 0.03 -0.08 -0.04 0.88 0.82 2rq2A4 GLY 6 H 0.07 0.17 -0.73 -0.55 8.43 7.40 2rq2A4 GLY 6 HA2 0.02 0.13 0.70 -0.51 4.01 4.35 2rq2A4 GLY 6 HA3 0.01 0.07 0.30 -0.51 4.01 3.88 2rq2A4 ALA 7 H 0.04 0.15 -0.25 -0.55 8.40 7.79 2rq2A4 ALA 7 HA 0.04 -0.04 0.39 -0.75 4.34 3.97 2rq2A4 ALA 7 HB3 0.09 0.07 0.03 -0.04 1.41 1.56 2rq2A4 THR 8 H 0.02 0.05 0.04 -0.55 8.28 7.85 2rq2A4 THR 8 HA -0.00 0.13 0.38 -0.75 4.39 4.15 2rq2A4 THR 8 HB 0.01 -0.08 0.08 -0.04 4.32 4.29 2rq2A4 THR 8 HG23 -0.02 0.04 0.08 -0.04 1.22 1.28 2rq2A4 VAL 9 H -0.03 -0.01 0.12 -0.55 8.24 7.78 2rq2A4 VAL 9 HA -0.01 0.28 0.84 -0.75 4.13 4.49 2rq2A4 VAL 9 HB -0.08 -0.07 0.11 -0.04 2.12 2.04 2rq2A4 VAL 9 HG13 -0.04 0.01 -0.05 -0.04 0.97 0.85 2rq2A4 VAL 9 HG23 -0.06 0.02 -0.13 -0.04 0.95 0.74 2rq2A4 GLY 10 H 0.01 -0.02 -0.01 -0.55 8.43 7.86 2rq2A4 GLY 10 HA2 0.07 0.10 0.39 -0.51 4.01 4.06 2rq2A4 GLY 10 HA3 0.10 0.08 0.42 -0.51 4.01 4.10 2rq2A4 PRO 11 HA 0.17 0.16 0.51 -0.51 4.44 4.77 2rq2A4 PRO 11 HB2 0.07 0.11 0.02 -0.04 2.28 2.45 2rq2A4 PRO 11 HB3 0.07 0.07 0.11 -0.04 2.02 2.23 2rq2A4 PRO 11 HG2 0.06 -0.02 0.15 -0.04 2.03 2.18 2rq2A4 PRO 11 HG3 0.05 0.12 0.08 -0.04 2.03 2.23 2rq2A4 PRO 11 HD2 0.07 0.16 0.15 -0.04 3.68 4.02 2rq2A4 PRO 11 HD3 0.05 0.10 0.06 -0.04 3.65 3.83 2rq2A4 SER 12 H 0.09 0.17 0.06 -0.55 8.46 8.23 2rq2A4 SER 12 HA 0.06 0.15 0.44 -0.75 4.49 4.38 2rq2A4 SER 12 HB2 0.07 -0.01 0.16 -0.04 3.95 4.13 2rq2A4 SER 12 HB3 0.11 0.05 -0.00 -0.04 3.93 4.05 2rq2A4 VAL 13 H 0.13 0.07 -0.15 -0.55 8.24 7.74 2rq2A4 VAL 13 HA 0.18 0.10 0.37 -0.75 4.13 4.02 2rq2A4 VAL 13 HB 0.11 0.00 0.10 -0.04 2.12 2.29 2rq2A4 VAL 13 HG13 0.17 -0.00 -0.08 -0.04 0.97 1.03 2rq2A4 VAL 13 HG23 0.08 0.02 0.00 -0.04 0.95 1.02 2rq2A4 TRP 14 H 0.31 0.25 -0.39 -0.55 7.97 7.60 2rq2A4 TRP 14 HA 0.04 0.03 0.41 -0.75 4.62 4.34 2rq2A4 TRP 14 HB2 0.02 -0.01 0.17 -0.04 3.23 3.37 2rq2A4 TRP 14 HB3 0.02 0.13 0.26 -0.04 3.23 3.60 2rq2A4 TRP 14 HD1 0.01 0.01 -0.04 -0.04 7.22 7.16 2rq2A4 TRP 14 HE1 0.01 0.01 -0.04 -0.04 10.20 10.14 2rq2A4 TRP 14 HE3 0.02 -0.01 0.04 -0.04 7.59 7.60 2rq2A4 TRP 14 HZ2 0.01 0.02 -0.02 -0.04 7.44 7.41 2rq2A4 TRP 14 HZ3 0.01 0.02 -0.01 -0.04 7.13 7.11 2rq2A4 TRP 14 HH2 0.01 0.03 -0.02 -0.04 7.19 7.17 2rq2A4 ALA 15 H 0.12 0.38 -0.35 -0.55 8.40 7.99 2rq2A4 ALA 15 HA -0.32 0.02 0.46 -0.75 4.34 3.74 2rq2A4 ALA 15 HB3 -0.05 0.10 0.15 -0.04 1.41 1.56 2rq2A4 TYR 16 H 0.07 0.38 -0.42 -0.55 8.29 7.78 2rq2A4 TYR 16 HA -0.08 0.05 0.55 -0.75 4.56 4.33 2rq2A4 TYR 16 HB2 -0.02 0.14 0.21 -0.04 3.06 3.35 2rq2A4 TYR 16 HB3 -0.03 0.02 0.03 -0.04 2.98 2.95 2rq2A4 TYR 16 HD2 -0.02 -0.04 0.03 -0.04 7.15 7.08 2rq2A4 TYR 16 HE2 -0.01 -0.00 -0.00 -0.04 6.85 6.79 2rq2A4 LEU 17 H -0.04 0.43 -0.06 -0.55 8.37 8.16 2rq2A4 LEU 17 HA -0.03 0.06 0.51 -0.75 4.35 4.13 2rq2A4 LEU 17 HB2 -0.01 -0.01 0.09 -0.04 1.64 1.68 2rq2A4 LEU 17 HB3 -0.04 0.11 0.19 -0.04 1.64 1.86 2rq2A4 LEU 17 HG -0.54 0.08 -0.29 -0.04 1.64 0.85 2rq2A4 LEU 17 HD13 -0.08 -0.01 -0.03 -0.04 0.93 0.77 2rq2A4 LEU 17 HD23 0.24 -0.01 -0.01 -0.04 0.89 1.07 2rq2A4 VAL 18 H -0.43 0.33 -0.31 -0.55 8.24 7.28 2rq2A4 VAL 18 HA -0.35 0.10 0.50 -0.75 4.13 3.62 2rq2A4 VAL 18 HB -0.49 0.04 0.14 -0.04 2.12 1.77 2rq2A4 VAL 18 HG13 -0.25 -0.01 -0.05 -0.04 0.97 0.62 2rq2A4 VAL 18 HG23 -1.66 -0.03 0.01 -0.04 0.95 -0.78 2rq2A4 ALA 19 H -0.19 0.43 -0.14 -0.55 8.40 7.96 2rq2A4 ALA 19 HA -0.10 0.06 0.47 -0.75 4.34 4.02 2rq2A4 ALA 19 HB3 -0.13 0.02 0.15 -0.04 1.41 1.42 2rq2A4 LEU 20 H -0.03 0.43 -0.19 -0.55 8.37 8.04 2rq2A4 LEU 20 HA 0.00 0.06 0.49 -0.75 4.35 4.15 2rq2A4 LEU 20 HB2 0.03 0.29 0.25 -0.04 1.64 2.18 2rq2A4 LEU 20 HB3 0.01 -0.02 -0.00 -0.04 1.64 1.58 2rq2A4 LEU 20 HG 0.11 -0.05 0.04 -0.04 1.64 1.70 2rq2A4 LEU 20 HD13 0.17 0.05 0.02 -0.04 0.93 1.13 2rq2A4 LEU 20 HD23 0.03 -0.01 0.04 -0.04 0.89 0.90 2rq2A4 VAL 21 H -0.07 0.35 -0.31 -0.55 8.24 7.66 2rq2A4 VAL 21 HA -0.03 0.07 0.60 -0.75 4.13 4.01 2rq2A4 VAL 21 HB -0.09 0.15 0.14 -0.04 2.12 2.28 2rq2A4 VAL 21 HG13 -0.03 -0.02 0.08 -0.04 0.97 0.96 2rq2A4 VAL 21 HG23 -0.04 -0.06 0.07 -0.04 0.95 0.88 2rq2A4 GLY 22 H -0.06 0.17 -0.66 -0.55 8.43 7.32 2rq2A4 GLY 22 HA2 -0.04 0.09 0.73 -0.51 4.01 4.29 2rq2A4 GLY 22 HA3 -0.06 0.14 0.34 -0.51 4.01 3.92 2rq2A4 ALA 23 H -0.03 0.29 -0.22 -0.55 8.40 7.88 2rq2A4 ALA 23 HA -0.02 0.10 0.53 -0.75 4.34 4.19 2rq2A4 ALA 23 HB3 -0.02 0.08 0.12 -0.04 1.41 1.55 2rq2A4 ALA 24 H -0.02 0.22 -0.27 -0.55 8.40 7.78 2rq2A4 ALA 24 HA -0.01 0.11 0.53 -0.75 4.34 4.22 2rq2A4 ALA 24 HB3 -0.01 0.05 0.06 -0.04 1.41 1.47 2rq2A4 ALA 25 H -0.02 0.20 -0.52 -0.55 8.40 7.52 2rq2A4 ALA 25 HA -0.01 0.05 0.46 -0.75 4.34 4.10 2rq2A4 ALA 25 HB3 -0.01 0.08 0.10 -0.04 1.41 1.54 2rq2A4 VAL 26 H -0.01 0.24 -0.58 -0.55 8.24 7.33 2rq2A4 VAL 26 HA -0.01 0.12 0.51 -0.75 4.13 3.99 2rq2A4 VAL 26 HB -0.01 0.17 0.07 -0.04 2.12 2.32 2rq2A4 VAL 26 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 2rq2A4 VAL 26 HG23 -0.01 0.05 0.03 -0.04 0.95 0.97 2rq2A4 THR 27 H -0.01 0.17 -0.42 -0.55 8.28 7.47 2rq2A4 THR 27 HA -0.00 0.20 0.81 -0.75 4.39 4.65 2rq2A4 THR 27 HB -0.01 0.02 -0.03 -0.04 4.32 4.26 2rq2A4 THR 27 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.18 2rq2A4 ALA 28 H -0.00 0.24 -0.03 -0.55 8.40 8.06 2rq2A4 ALA 28 HA -0.00 0.10 0.57 -0.75 4.34 4.25 2rq2A4 ALA 28 HB3 -0.00 0.00 0.11 -0.04 1.41 1.48 2rq2A4 ALA 29 H -0.00 0.19 -0.36 -0.55 8.40 7.68 2rq2A4 ALA 29 HA -0.00 0.10 0.52 -0.75 4.34 4.21 2rq2A4 ALA 29 HB3 -0.00 0.07 0.08 -0.04 1.41 1.52 2rq2A4 ASN 30 H -0.00 0.17 -1.00 -0.55 8.53 7.15 2rq2A4 ASN 30 HA -0.00 0.06 0.14 -0.75 4.76 4.21 2rq2A4 ASN 30 HB2 -0.00 0.07 0.01 -0.04 2.88 2.91 2rq2A4 ASN 30 HB3 -0.00 0.05 0.00 -0.04 2.79 2.80 2rq2A4 ASN 30 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 2rq2A4 ASN 30 HD22 -0.00 -0.04 0.01 -0.04 7.74 7.67