============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 1 1.000 34.993 25.680 35.172 -99.200 -91.000 HIS 5 0.900 32.929 20.930 25.743 -99.200 -91.000 HIS 10 0.900 23.848 17.286 23.850 -99.200 -91.000 TYR 16 0.840 21.757 24.211 11.713 -99.200 -91.000 PHE 24 1.000 23.089 29.345 16.751 -99.200 -91.000 PHE 25 1.000 26.098 37.213 20.577 -99.200 -91.000 TYR 26 0.840 27.333 29.149 22.982 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uz9B1 PHE 1 HA 0.03 -0.02 0.19 -0.75 4.62 4.07 1uz9B1 PHE 1 HB2 0.02 0.01 -0.00 -0.04 3.15 3.13 1uz9B1 PHE 1 HB3 0.03 -0.00 0.02 -0.04 3.06 3.07 1uz9B1 PHE 1 HD2 0.02 -0.02 0.03 -0.04 7.28 7.27 1uz9B1 PHE 1 HE2 0.01 0.02 0.02 -0.04 7.38 7.39 1uz9B1 PHE 1 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 1uz9B1 VAL 2 H 0.10 0.28 0.12 -0.55 8.24 8.20 1uz9B1 VAL 2 HA 0.14 0.08 0.44 -0.75 4.13 4.03 1uz9B1 VAL 2 HB 0.06 -0.00 0.16 -0.04 2.12 2.29 1uz9B1 VAL 2 HG13 0.07 0.01 -0.07 -0.04 0.97 0.94 1uz9B1 VAL 2 HG23 0.06 0.03 0.07 -0.04 0.95 1.07 1uz9B1 ASN 3 H 0.05 0.18 -0.08 -0.55 8.53 8.14 1uz9B1 ASN 3 HA 0.05 0.07 0.34 -0.75 4.76 4.47 1uz9B1 ASN 3 HB2 0.02 0.02 0.05 -0.04 2.88 2.93 1uz9B1 ASN 3 HB3 0.02 0.04 0.02 -0.04 2.79 2.83 1uz9B1 ASN 3 HD21 -0.00 0.03 0.02 -0.04 7.03 7.04 1uz9B1 ASN 3 HD22 -0.01 0.03 0.02 -0.04 7.74 7.74 1uz9B1 GLN 4 H 0.09 0.14 -0.38 -0.55 8.47 7.77 1uz9B1 GLN 4 HA 0.06 0.06 0.45 -0.75 4.36 4.18 1uz9B1 GLN 4 HB2 0.17 0.00 0.09 -0.04 2.15 2.37 1uz9B1 GLN 4 HB3 0.12 0.00 -0.00 -0.04 2.02 2.10 1uz9B1 GLN 4 HG2 0.06 0.03 0.02 -0.04 2.40 2.47 1uz9B1 GLN 4 HG3 0.05 0.00 -0.02 -0.04 2.39 2.38 1uz9B1 GLN 4 HE21 0.06 0.02 0.01 -0.04 6.97 7.02 1uz9B1 GLN 4 HE22 0.05 0.01 0.00 -0.04 7.69 7.71 1uz9B1 HIS 5 H 0.21 0.50 -0.10 -0.55 8.41 8.47 1uz9B1 HIS 5 HA 0.06 0.02 0.53 -0.75 4.63 4.48 1uz9B1 HIS 5 HB2 0.06 0.01 0.11 -0.04 3.26 3.40 1uz9B1 HIS 5 HB3 0.06 0.10 0.22 -0.04 3.20 3.54 1uz9B1 HIS 5 HD2 0.02 0.00 -0.12 -0.04 6.97 6.83 1uz9B1 HIS 5 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.69 1uz9B1 LEU 6 H 0.10 0.55 -0.08 -0.55 8.37 8.39 1uz9B1 LEU 6 HA -0.09 0.03 0.40 -0.75 4.35 3.93 1uz9B1 LEU 6 HB2 0.06 0.07 0.13 -0.04 1.64 1.86 1uz9B1 LEU 6 HB3 0.09 -0.03 0.04 -0.04 1.64 1.70 1uz9B1 LEU 6 HG 0.13 0.24 0.06 -0.04 1.64 2.03 1uz9B1 LEU 6 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.90 1uz9B1 LEU 6 HD23 0.15 -0.02 -0.02 -0.04 0.89 0.96 1uz9B1 CYS 7 H 0.03 0.57 -0.10 -0.55 8.50 8.46 1uz9B1 CYS 7 HA 0.07 -0.00 0.43 -0.75 4.58 4.32 1uz9B1 CYS 7 HB2 0.02 0.02 0.14 -0.04 2.97 3.12 1uz9B1 CYS 7 HB3 0.04 0.09 0.23 -0.04 2.97 3.28 1uz9B1 GLY 8 H -0.02 0.64 -0.14 -0.55 8.43 8.37 1uz9B1 GLY 8 HA2 -0.03 -0.03 0.34 -0.51 4.01 3.78 1uz9B1 GLY 8 HA3 -0.05 0.10 0.31 -0.51 4.01 3.86 1uz9B1 SER 9 H -0.21 0.47 -0.25 -0.55 8.46 7.93 1uz9B1 SER 9 HA -0.23 -0.00 0.47 -0.75 4.49 3.98 1uz9B1 SER 9 HB2 -0.29 0.00 0.12 -0.04 3.95 3.74 1uz9B1 SER 9 HB3 -0.26 0.21 0.19 -0.04 3.93 4.03 1uz9B1 HIS 10 H -0.02 0.42 -0.12 -0.55 8.41 8.14 1uz9B1 HIS 10 HA -0.07 0.02 0.57 -0.75 4.63 4.39 1uz9B1 HIS 10 HB2 -0.05 0.15 0.17 -0.04 3.26 3.48 1uz9B1 HIS 10 HB3 -0.05 -0.05 0.05 -0.04 3.20 3.11 1uz9B1 HIS 10 HD2 -0.03 -0.02 0.02 -0.04 6.97 6.89 1uz9B1 HIS 10 HE1 -0.03 -0.03 -0.01 -0.04 7.75 7.64 1uz9B1 LEU 11 H -0.03 0.53 -0.08 -0.55 8.37 8.24 1uz9B1 LEU 11 HA -0.04 0.01 0.43 -0.75 4.35 4.00 1uz9B1 LEU 11 HB2 -0.08 0.11 0.16 -0.04 1.64 1.79 1uz9B1 LEU 11 HB3 -0.05 -0.04 -0.03 -0.04 1.64 1.49 1uz9B1 LEU 11 HG 0.01 0.07 -0.03 -0.04 1.64 1.64 1uz9B1 LEU 11 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.89 1uz9B1 LEU 11 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 1uz9B1 VAL 12 H -0.22 0.58 -0.14 -0.55 8.24 7.92 1uz9B1 VAL 12 HA -0.35 0.01 0.35 -0.75 4.13 3.38 1uz9B1 VAL 12 HB -0.04 -0.04 0.06 -0.04 2.12 2.05 1uz9B1 VAL 12 HG13 -0.60 0.03 0.00 -0.04 0.97 0.36 1uz9B1 VAL 12 HG23 -0.18 0.04 0.08 -0.04 0.95 0.85 1uz9B1 GLU 13 H -0.12 0.41 -0.20 -0.55 8.60 8.15 1uz9B1 GLU 13 HA -0.01 0.03 0.40 -0.75 4.29 3.95 1uz9B1 GLU 13 HB2 -0.10 0.00 0.14 -0.04 2.09 2.09 1uz9B1 GLU 13 HB3 -0.03 0.00 0.13 -0.04 1.99 2.04 1uz9B1 GLU 13 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.28 1uz9B1 GLU 13 HG3 0.03 -0.02 -0.08 -0.04 2.34 2.22 1uz9B1 ALA 14 H -0.06 0.53 -0.20 -0.55 8.40 8.13 1uz9B1 ALA 14 HA -0.01 0.00 0.47 -0.75 4.34 4.05 1uz9B1 ALA 14 HB3 -0.04 0.03 0.11 -0.04 1.41 1.48 1uz9B1 LEU 15 H -0.23 0.64 -0.04 -0.55 8.37 8.18 1uz9B1 LEU 15 HA -0.21 -0.00 0.40 -0.75 4.35 3.79 1uz9B1 LEU 15 HB2 -1.03 0.09 0.11 -0.04 1.64 0.78 1uz9B1 LEU 15 HB3 -1.24 -0.04 -0.07 -0.04 1.64 0.24 1uz9B1 LEU 15 HG -0.24 0.13 0.04 -0.04 1.64 1.54 1uz9B1 LEU 15 HD13 -0.23 -0.02 -0.12 -0.04 0.93 0.51 1uz9B1 LEU 15 HD23 -0.12 -0.01 -0.01 -0.04 0.89 0.70 1uz9B1 TYR 16 H -0.09 0.56 -0.28 -0.55 8.29 7.93 1uz9B1 TYR 16 HA 0.29 0.01 0.33 -0.75 4.56 4.44 1uz9B1 TYR 16 HB2 0.15 0.03 0.10 -0.04 3.06 3.31 1uz9B1 TYR 16 HB3 0.01 0.18 0.16 -0.04 2.98 3.30 1uz9B1 TYR 16 HD2 0.12 0.01 -0.04 -0.04 7.15 7.19 1uz9B1 TYR 16 HE2 0.04 -0.01 -0.03 -0.04 6.85 6.80 1uz9B1 LEU 17 H 0.06 0.38 -0.20 -0.55 8.37 8.06 1uz9B1 LEU 17 HA -0.14 0.00 0.52 -0.75 4.35 3.98 1uz9B1 LEU 17 HB2 0.01 0.00 0.17 -0.04 1.64 1.78 1uz9B1 LEU 17 HB3 -0.01 0.00 0.02 -0.04 1.64 1.61 1uz9B1 LEU 17 HG 0.16 0.12 0.08 -0.04 1.64 1.96 1uz9B1 LEU 17 HD13 0.04 -0.02 0.01 -0.04 0.93 0.92 1uz9B1 LEU 17 HD23 0.07 -0.01 -0.00 -0.04 0.89 0.91 1uz9B1 VAL 18 H -0.05 0.66 0.01 -0.55 8.24 8.32 1uz9B1 VAL 18 HA -0.03 0.00 0.35 -0.75 4.13 3.70 1uz9B1 VAL 18 HB -0.05 0.04 0.12 -0.04 2.12 2.19 1uz9B1 VAL 18 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.78 1uz9B1 VAL 18 HG23 -0.03 0.01 0.03 -0.04 0.95 0.92 1uz9B1 CYS 19 H -0.03 0.53 -0.23 -0.55 8.50 8.23 1uz9B1 CYS 19 HA 0.02 0.06 0.36 -0.75 4.58 4.26 1uz9B1 CYS 19 HB2 0.18 0.05 -0.07 -0.04 2.97 3.09 1uz9B1 CYS 19 HB3 0.13 0.12 -0.00 -0.04 2.97 3.17 1uz9B1 GLY 20 H -0.10 0.30 -0.22 -0.55 8.43 7.87 1uz9B1 GLY 20 HA2 -0.15 0.07 0.34 -0.51 4.01 3.76 1uz9B1 GLY 20 HA3 -0.06 -0.03 0.29 -0.51 4.01 3.70 1uz9B1 GLU 21 H -0.03 0.10 0.21 -0.55 8.60 8.33 1uz9B1 GLU 21 HA -0.01 0.04 0.37 -0.75 4.29 3.94 1uz9B1 GLU 21 HB2 -0.01 -0.03 0.17 -0.04 2.09 2.17 1uz9B1 GLU 21 HB3 -0.01 0.02 0.13 -0.04 1.99 2.10 1uz9B1 GLU 21 HG2 0.00 0.04 -0.05 -0.04 2.34 2.29 1uz9B1 GLU 21 HG3 -0.00 -0.02 0.09 -0.04 2.34 2.37 1uz9B1 ARG 22 H 0.01 0.39 -0.18 -0.55 8.46 8.13 1uz9B1 ARG 22 HA 0.02 -0.03 0.41 -0.75 4.34 3.99 1uz9B1 ARG 22 HB2 0.05 0.19 0.09 -0.04 1.90 2.19 1uz9B1 ARG 22 HB3 0.04 -0.07 0.05 -0.04 1.80 1.78 1uz9B1 ARG 22 HG2 0.02 -0.08 0.05 -0.04 1.67 1.61 1uz9B1 ARG 22 HG3 0.01 -0.05 0.10 -0.04 1.67 1.70 1uz9B1 ARG 22 HD2 0.03 -0.01 0.04 -0.04 3.22 3.24 1uz9B1 ARG 22 HD3 0.02 -0.09 0.03 -0.04 3.22 3.14 1uz9B1 GLY 23 H 0.05 0.40 -0.40 -0.55 8.43 7.94 1uz9B1 GLY 23 HA2 0.10 0.01 0.22 -0.51 4.01 3.83 1uz9B1 GLY 23 HA3 -0.00 0.05 0.55 -0.51 4.01 4.09 1uz9B1 PHE 24 H -0.30 0.23 0.16 -0.55 8.34 7.88 1uz9B1 PHE 24 HA 0.10 0.15 0.52 -0.75 4.62 4.64 1uz9B1 PHE 24 HB2 0.10 -0.02 -0.04 -0.04 3.15 3.14 1uz9B1 PHE 24 HB3 0.07 0.14 -0.26 -0.04 3.06 2.97 1uz9B1 PHE 24 HD2 0.09 0.03 -0.48 -0.04 7.28 6.88 1uz9B1 PHE 24 HE2 0.12 -0.02 -0.10 -0.04 7.38 7.34 1uz9B1 PHE 24 HZ 0.04 0.01 -0.03 -0.04 7.32 7.29 1uz9B1 PHE 25 H 0.40 0.24 0.07 -0.55 8.34 8.50 1uz9B1 PHE 25 HA 0.06 0.14 0.83 -0.75 4.62 4.90 1uz9B1 PHE 25 HB2 0.04 0.04 -0.03 -0.04 3.15 3.16 1uz9B1 PHE 25 HB3 0.08 -0.01 0.14 -0.04 3.06 3.23 1uz9B1 PHE 25 HD2 0.02 0.01 -0.01 -0.04 7.28 7.26 1uz9B1 PHE 25 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.27 1uz9B1 PHE 25 HZ -0.01 -0.02 -0.07 -0.04 7.32 7.18 1uz9B1 TYR 26 H 0.09 0.21 0.06 -0.55 8.29 8.10 1uz9B1 TYR 26 HA -0.06 0.16 0.88 -0.75 4.56 4.79 1uz9B1 TYR 26 HB2 0.29 0.00 -0.03 -0.04 3.06 3.27 1uz9B1 TYR 26 HB3 0.08 -0.00 0.09 -0.04 2.98 3.11 1uz9B1 TYR 26 HD2 -0.02 0.01 -0.09 -0.04 7.15 7.01 1uz9B1 TYR 26 HE2 -0.02 0.00 -0.10 -0.04 6.85 6.69 1uz9B1 THR 27 H -0.60 0.32 0.10 -0.55 8.28 7.54 1uz9B1 THR 27 HA -0.64 0.17 0.61 -0.75 4.39 3.78 1uz9B1 THR 27 HB -0.67 0.06 -0.12 -0.04 4.32 3.55 1uz9B1 THR 27 HG23 -0.23 -0.00 -0.05 -0.04 1.22 0.90 1uz9B1 PRO 28 HA -0.20 0.11 0.20 -0.51 4.44 4.04 1uz9B1 PRO 28 HB2 -0.02 0.03 0.06 -0.04 2.28 2.31 1uz9B1 PRO 28 HB3 0.03 0.03 0.03 -0.04 2.02 2.07 1uz9B1 PRO 28 HG2 -0.08 0.04 0.05 -0.04 2.03 2.00 1uz9B1 PRO 28 HG3 -0.03 0.04 0.03 -0.04 2.03 2.04 1uz9B1 PRO 28 HD2 -0.25 0.12 0.14 -0.04 3.68 3.65 1uz9B1 PRO 28 HD3 -0.43 0.14 0.05 -0.04 3.65 3.37