============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 2 1.040 -14.115 -4.717 2.197 -99.200 -91.000 TRP6 2 1.020 -13.852 -2.390 2.716 -99.200 -91.000 PHE 5 1.000 -11.836 1.837 -0.765 -99.200 -91.000 PHE 6 1.000 -8.182 -8.248 0.962 -99.200 -91.000 HIS 11 0.900 -0.056 -3.660 -5.313 -99.200 -91.000 HIS 15 0.900 3.176 -2.189 -4.598 -99.200 -91.000 HIS 23 0.900 13.282 1.966 -2.011 -99.200 -91.000 TYR 24 0.840 11.897 9.023 4.562 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z64A9 GLY 1 HA2 0.14 0.01 0.21 -0.51 4.01 3.87 1z64A9 GLY 1 HA3 0.15 0.06 0.16 -0.51 4.01 3.86 1z64A9 TRP 2 H 0.29 0.24 0.14 -0.55 7.97 8.10 1z64A9 TRP 2 HA 0.12 0.17 0.80 -0.75 4.62 4.95 1z64A9 TRP 2 HB2 0.01 0.04 0.03 -0.04 3.23 3.27 1z64A9 TRP 2 HB3 0.01 0.02 0.04 -0.04 3.23 3.27 1z64A9 TRP 2 HD1 0.01 0.02 -0.04 -0.04 7.22 7.16 1z64A9 TRP 2 HE1 0.10 0.03 -0.01 -0.04 10.20 10.28 1z64A9 TRP 2 HE3 -0.04 0.09 0.06 -0.04 7.59 7.66 1z64A9 TRP 2 HZ2 0.03 0.03 -0.01 -0.04 7.44 7.45 1z64A9 TRP 2 HZ3 -0.51 0.02 0.02 -0.04 7.13 6.63 1z64A9 TRP 2 HH2 -0.15 0.03 -0.00 -0.04 7.19 7.03 1z64A9 GLY 3 H 0.13 0.18 0.05 -0.55 8.43 8.25 1z64A9 GLY 3 HA2 -0.09 0.07 0.40 -0.51 4.01 3.88 1z64A9 GLY 3 HA3 -0.01 0.09 0.31 -0.51 4.01 3.90 1z64A9 SER 4 H 0.05 0.13 -0.41 -0.55 8.46 7.69 1z64A9 SER 4 HA -0.07 0.05 0.30 -0.75 4.49 4.02 1z64A9 SER 4 HB2 -0.03 0.07 0.06 -0.04 3.95 4.00 1z64A9 SER 4 HB3 0.11 0.11 0.02 -0.04 3.93 4.13 1z64A9 PHE 5 H 0.07 0.21 -0.04 -0.55 8.34 8.03 1z64A9 PHE 5 HA -0.18 -0.01 0.31 -0.75 4.62 3.99 1z64A9 PHE 5 HB2 -0.91 0.06 0.10 -0.04 3.15 2.37 1z64A9 PHE 5 HB3 -0.54 0.04 0.01 -0.04 3.06 2.53 1z64A9 PHE 5 HD2 -0.06 0.01 0.07 -0.04 7.28 7.26 1z64A9 PHE 5 HE2 0.05 0.03 0.02 -0.04 7.38 7.45 1z64A9 PHE 5 HZ 0.05 0.02 0.01 -0.04 7.32 7.37 1z64A9 PHE 6 H -0.33 0.36 -0.50 -0.55 8.34 7.32 1z64A9 PHE 6 HA -0.28 -0.01 0.36 -0.75 4.62 3.93 1z64A9 PHE 6 HB2 -0.47 0.07 0.13 -0.04 3.15 2.84 1z64A9 PHE 6 HB3 -0.21 0.18 0.30 -0.04 3.06 3.29 1z64A9 PHE 6 HD2 -0.08 -0.02 0.03 -0.04 7.28 7.17 1z64A9 PHE 6 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.33 1z64A9 PHE 6 HZ 0.01 0.01 -0.01 -0.04 7.32 7.28 1z64A9 LYS 7 H 0.19 0.50 0.18 -0.55 8.42 8.74 1z64A9 LYS 7 HA -0.15 0.04 0.62 -0.75 4.32 4.08 1z64A9 LYS 7 HB2 0.21 -0.00 0.14 -0.04 1.87 2.17 1z64A9 LYS 7 HB3 0.02 0.04 0.18 -0.04 1.79 1.98 1z64A9 LYS 7 HG2 -0.09 -0.05 -0.09 -0.04 1.46 1.19 1z64A9 LYS 7 HG3 -0.00 0.01 0.05 -0.04 1.46 1.47 1z64A9 LYS 7 HD2 -0.02 0.00 0.00 -0.04 1.69 1.64 1z64A9 LYS 7 HD3 -0.15 -0.00 -0.06 -0.04 1.68 1.43 1z64A9 LYS 7 HE2 -0.17 -0.00 -0.01 -0.04 2.99 2.76 1z64A9 LYS 7 HE3 -0.02 0.01 0.00 -0.04 2.99 2.93 1z64A9 LYS 8 H -0.08 0.73 0.14 -0.55 8.42 8.65 1z64A9 LYS 8 HA -0.12 0.01 0.33 -0.75 4.32 3.78 1z64A9 LYS 8 HB2 -0.16 -0.02 -0.06 -0.04 1.87 1.59 1z64A9 LYS 8 HB3 -0.30 -0.08 -0.42 -0.04 1.79 0.95 1z64A9 LYS 8 HG2 -0.20 0.02 -0.09 -0.04 1.46 1.15 1z64A9 LYS 8 HG3 -0.14 0.01 0.00 -0.04 1.46 1.29 1z64A9 LYS 8 HD2 -0.35 -0.06 -0.10 -0.04 1.69 1.13 1z64A9 LYS 8 HD3 -0.19 0.04 -0.04 -0.04 1.68 1.45 1z64A9 LYS 8 HE2 -0.12 -0.01 0.00 -0.04 2.99 2.82 1z64A9 LYS 8 HE3 -0.12 -0.01 -0.01 -0.04 2.99 2.81 1z64A9 ALA 9 H -0.16 0.54 -0.16 -0.55 8.40 8.08 1z64A9 ALA 9 HA -0.10 -0.01 0.54 -0.75 4.34 4.02 1z64A9 ALA 9 HB3 -0.04 -0.06 0.15 -0.04 1.41 1.42 1z64A9 ALA 10 H -0.17 0.70 0.01 -0.55 8.40 8.39 1z64A9 ALA 10 HA -0.12 -0.03 0.45 -0.75 4.34 3.89 1z64A9 ALA 10 HB3 -0.27 -0.02 0.26 -0.04 1.41 1.34 1z64A9 HIS 11 H -0.03 1.04 -0.01 -0.55 8.41 8.87 1z64A9 HIS 11 HA -0.12 -0.01 0.47 -0.75 4.63 4.22 1z64A9 HIS 11 HB2 -0.16 0.02 0.14 -0.04 3.26 3.22 1z64A9 HIS 11 HB3 -0.21 0.03 0.06 -0.04 3.20 3.03 1z64A9 HIS 11 HD2 -0.08 -0.01 0.02 -0.04 6.97 6.86 1z64A9 HIS 11 HE1 -0.39 0.00 -0.01 -0.04 7.75 7.31 1z64A9 VAL 12 H -0.06 0.46 -0.31 -0.55 8.24 7.78 1z64A9 VAL 12 HA -0.07 0.01 0.53 -0.75 4.13 3.84 1z64A9 VAL 12 HB -0.07 0.09 0.40 -0.04 2.12 2.50 1z64A9 VAL 12 HG13 -0.04 -0.03 -0.07 -0.04 0.97 0.78 1z64A9 VAL 12 HG23 -0.07 -0.08 0.06 -0.04 0.95 0.82 1z64A9 GLY 13 H -0.06 1.06 0.15 -0.55 8.43 9.04 1z64A9 GLY 13 HA2 -0.03 -0.01 0.46 -0.51 4.01 3.92 1z64A9 GLY 13 HA3 -0.04 0.07 0.35 -0.51 4.01 3.88 1z64A9 LYS 14 H -0.05 0.51 -0.33 -0.55 8.42 7.99 1z64A9 LYS 14 HA -0.03 0.01 0.49 -0.75 4.32 4.03 1z64A9 LYS 14 HB2 -0.04 0.03 0.18 -0.04 1.87 2.00 1z64A9 LYS 14 HB3 -0.02 0.02 0.29 -0.04 1.79 2.03 1z64A9 LYS 14 HG2 0.01 -0.01 -0.18 -0.04 1.46 1.24 1z64A9 LYS 14 HG3 -0.03 -0.06 0.03 -0.04 1.46 1.36 1z64A9 LYS 14 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.61 1z64A9 LYS 14 HD3 0.00 0.00 -0.03 -0.04 1.68 1.62 1z64A9 LYS 14 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 1z64A9 LYS 14 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1z64A9 HIS 15 H 0.04 0.62 -0.05 -0.55 8.41 8.48 1z64A9 HIS 15 HA -0.13 0.00 0.44 -0.75 4.63 4.19 1z64A9 HIS 15 HB2 -0.18 0.27 0.33 -0.04 3.26 3.65 1z64A9 HIS 15 HB3 -0.11 -0.06 0.04 -0.04 3.20 3.03 1z64A9 HIS 15 HD2 -0.46 -0.07 0.05 -0.04 6.97 6.45 1z64A9 HIS 15 HE1 0.03 -0.02 0.01 -0.04 7.75 7.73 1z64A9 VAL 16 H 0.02 0.65 -0.11 -0.55 8.24 8.25 1z64A9 VAL 16 HA -0.00 0.03 0.43 -0.75 4.13 3.83 1z64A9 VAL 16 HB -0.02 0.09 0.19 -0.04 2.12 2.34 1z64A9 VAL 16 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.80 1z64A9 VAL 16 HG23 -0.00 -0.05 0.06 -0.04 0.95 0.91 1z64A9 GLY 17 H -0.02 0.54 -0.14 -0.55 8.43 8.26 1z64A9 GLY 17 HA2 -0.05 -0.02 0.45 -0.51 4.01 3.88 1z64A9 GLY 17 HA3 -0.04 0.17 0.40 -0.51 4.01 4.03 1z64A9 LYS 18 H -0.04 0.64 -0.30 -0.55 8.42 8.16 1z64A9 LYS 18 HA -0.04 -0.03 0.55 -0.75 4.32 4.04 1z64A9 LYS 18 HB2 -0.07 0.01 0.14 -0.04 1.87 1.91 1z64A9 LYS 18 HB3 -0.09 0.12 0.24 -0.04 1.79 2.02 1z64A9 LYS 18 HG2 -0.08 0.01 -0.31 -0.04 1.46 1.04 1z64A9 LYS 18 HG3 -0.08 -0.04 -0.00 -0.04 1.46 1.29 1z64A9 LYS 18 HD2 -0.13 -0.01 -0.03 -0.04 1.69 1.47 1z64A9 LYS 18 HD3 -0.12 -0.01 -0.01 -0.04 1.68 1.50 1z64A9 LYS 18 HE2 -0.26 0.05 0.02 -0.04 2.99 2.76 1z64A9 LYS 18 HE3 -0.19 -0.01 -0.03 -0.04 2.99 2.72 1z64A9 ALA 19 H -0.02 0.70 -0.01 -0.55 8.40 8.52 1z64A9 ALA 19 HA 0.18 0.03 0.40 -0.75 4.34 4.19 1z64A9 ALA 19 HB3 0.02 0.04 0.14 -0.04 1.41 1.56 1z64A9 ALA 20 H -0.04 0.30 -0.63 -0.55 8.40 7.49 1z64A9 ALA 20 HA -0.11 0.11 0.80 -0.75 4.34 4.38 1z64A9 ALA 20 HB3 -0.11 -0.02 0.08 -0.04 1.41 1.32 1z64A9 LEU 21 H -0.09 0.68 0.19 -0.55 8.37 8.61 1z64A9 LEU 21 HA -0.23 0.14 0.78 -0.75 4.35 4.29 1z64A9 LEU 21 HB2 -0.06 0.17 0.27 -0.04 1.64 1.98 1z64A9 LEU 21 HB3 -0.06 -0.05 0.08 -0.04 1.64 1.57 1z64A9 LEU 21 HG -0.14 -0.11 -0.02 -0.04 1.64 1.33 1z64A9 LEU 21 HD13 -0.06 -0.02 0.07 -0.04 0.93 0.89 1z64A9 LEU 21 HD23 -0.13 0.00 -0.01 -0.04 0.89 0.71 1z64A9 THR 22 H -0.03 0.29 0.39 -0.55 8.28 8.38 1z64A9 THR 22 HA 0.00 0.05 0.52 -0.75 4.39 4.21 1z64A9 THR 22 HB -0.04 0.05 0.23 -0.04 4.32 4.52 1z64A9 THR 22 HG23 -0.06 -0.02 0.09 -0.04 1.22 1.19 1z64A9 HIS 23 H 0.09 -0.13 -0.72 -0.55 8.41 7.10 1z64A9 HIS 23 HA 0.03 0.15 0.78 -0.75 4.63 4.83 1z64A9 HIS 23 HB2 -0.02 0.11 -0.16 -0.04 3.26 3.14 1z64A9 HIS 23 HB3 0.00 0.10 0.12 -0.04 3.20 3.37 1z64A9 HIS 23 HD2 0.02 0.04 0.10 -0.04 6.97 7.08 1z64A9 HIS 23 HE1 -0.02 -0.03 -0.00 -0.04 7.75 7.66 1z64A9 TYR 24 H 0.08 -0.06 -0.62 -0.55 8.29 7.14 1z64A9 TYR 24 HA 0.00 0.14 0.45 -0.75 4.56 4.39 1z64A9 TYR 24 HB2 0.03 -0.04 -0.69 -0.04 3.06 2.33 1z64A9 TYR 24 HB3 0.01 -0.02 0.16 -0.04 2.98 3.09 1z64A9 TYR 24 HD2 0.00 -0.00 0.10 -0.04 7.15 7.20 1z64A9 TYR 24 HE2 -0.00 -0.06 0.04 -0.04 6.85 6.79 1z64A9 LEU 25 H -0.03 0.18 -0.47 -0.55 8.37 7.50 1z64A9 LEU 25 HA -0.24 -0.03 0.14 -0.75 4.35 3.47 1z64A9 LEU 25 HB2 0.04 0.24 -0.15 -0.04 1.64 1.74 1z64A9 LEU 25 HB3 -0.04 -0.07 0.05 -0.04 1.64 1.55 1z64A9 LEU 25 HG -0.00 0.05 -0.22 -0.04 1.64 1.42 1z64A9 LEU 25 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.81 1z64A9 LEU 25 HD23 -0.08 0.00 0.01 -0.04 0.89 0.78