============================================================================= 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 -17.777 -4.084 0.325 -99.200 -91.000 TRP6 2 1.020 -18.464 -5.333 2.253 -99.200 -91.000 PHE 5 1.000 -11.211 2.041 0.012 -99.200 -91.000 PHE 6 1.000 -10.955 -6.934 2.154 -99.200 -91.000 HIS 11 0.900 -1.942 -5.646 -3.681 -99.200 -91.000 HIS 15 0.900 4.513 0.466 -5.273 -99.200 -91.000 HIS 23 0.900 13.392 1.651 -2.204 -99.200 -91.000 TYR 24 0.840 11.453 9.553 2.466 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z64A6 GLY 1 HA2 0.19 0.03 0.21 -0.51 4.01 3.93 1z64A6 GLY 1 HA3 0.25 0.03 0.15 -0.51 4.01 3.94 1z64A6 TRP 2 H 0.38 0.15 0.11 -0.55 7.97 8.05 1z64A6 TRP 2 HA 0.11 0.21 0.80 -0.75 4.62 4.98 1z64A6 TRP 2 HB2 -0.02 -0.05 0.21 -0.04 3.23 3.32 1z64A6 TRP 2 HB3 -0.03 0.04 0.03 -0.04 3.23 3.23 1z64A6 TRP 2 HD1 -0.00 -0.17 -0.60 -0.04 7.22 6.40 1z64A6 TRP 2 HE1 -0.02 0.03 -0.06 -0.04 10.20 10.10 1z64A6 TRP 2 HE3 -0.01 -0.02 -0.00 -0.04 7.59 7.52 1z64A6 TRP 2 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.39 1z64A6 TRP 2 HZ3 0.02 0.01 -0.00 -0.04 7.13 7.12 1z64A6 TRP 2 HH2 0.01 0.01 -0.00 -0.04 7.19 7.17 1z64A6 GLY 3 H 0.22 0.14 0.14 -0.55 8.43 8.38 1z64A6 GLY 3 HA2 -0.01 0.05 0.36 -0.51 4.01 3.90 1z64A6 GLY 3 HA3 0.07 0.08 0.33 -0.51 4.01 3.99 1z64A6 SER 4 H 0.21 0.09 -0.57 -0.55 8.46 7.65 1z64A6 SER 4 HA 0.15 0.02 0.28 -0.75 4.49 4.20 1z64A6 SER 4 HB2 0.27 0.08 -0.13 -0.04 3.95 4.12 1z64A6 SER 4 HB3 0.29 0.01 0.04 -0.04 3.93 4.23 1z64A6 PHE 5 H 0.56 0.24 -0.07 -0.55 8.34 8.52 1z64A6 PHE 5 HA 0.02 -0.03 0.32 -0.75 4.62 4.18 1z64A6 PHE 5 HB2 0.05 0.13 0.15 -0.04 3.15 3.44 1z64A6 PHE 5 HB3 -0.06 0.03 -0.02 -0.04 3.06 2.97 1z64A6 PHE 5 HD2 -0.02 -0.02 0.05 -0.04 7.28 7.25 1z64A6 PHE 5 HE2 -0.01 0.01 0.01 -0.04 7.38 7.35 1z64A6 PHE 5 HZ -0.01 0.01 0.01 -0.04 7.32 7.29 1z64A6 PHE 6 H 0.50 0.38 -0.49 -0.55 8.34 8.19 1z64A6 PHE 6 HA 0.02 -0.01 0.34 -0.75 4.62 4.22 1z64A6 PHE 6 HB2 0.09 0.19 0.19 -0.04 3.15 3.58 1z64A6 PHE 6 HB3 0.03 -0.03 0.14 -0.04 3.06 3.15 1z64A6 PHE 6 HD2 0.04 0.09 -0.05 -0.04 7.28 7.33 1z64A6 PHE 6 HE2 -0.02 0.00 -0.02 -0.04 7.38 7.30 1z64A6 PHE 6 HZ 0.03 0.01 -0.02 -0.04 7.32 7.30 1z64A6 LYS 7 H 0.21 0.49 0.18 -0.55 8.42 8.75 1z64A6 LYS 7 HA -0.35 0.04 0.61 -0.75 4.32 3.86 1z64A6 LYS 7 HB2 0.13 0.09 0.22 -0.04 1.87 2.27 1z64A6 LYS 7 HB3 0.28 -0.00 0.01 -0.04 1.79 2.03 1z64A6 LYS 7 HG2 0.25 0.01 0.03 -0.04 1.46 1.72 1z64A6 LYS 7 HG3 -0.28 -0.01 0.06 -0.04 1.46 1.20 1z64A6 LYS 7 HD2 0.11 -0.08 -0.09 -0.04 1.69 1.60 1z64A6 LYS 7 HD3 0.11 0.01 0.05 -0.04 1.68 1.80 1z64A6 LYS 7 HE2 0.11 0.01 0.00 -0.04 2.99 3.07 1z64A6 LYS 7 HE3 0.03 0.01 -0.02 -0.04 2.99 2.98 1z64A6 LYS 8 H 0.10 0.70 0.14 -0.55 8.42 8.80 1z64A6 LYS 8 HA 0.08 -0.00 0.32 -0.75 4.32 3.96 1z64A6 LYS 8 HB2 0.07 -0.04 -0.04 -0.04 1.87 1.82 1z64A6 LYS 8 HB3 -0.06 -0.08 -0.51 -0.04 1.79 1.09 1z64A6 LYS 8 HG2 -0.10 0.00 -0.14 -0.04 1.46 1.18 1z64A6 LYS 8 HG3 -0.01 0.01 0.00 -0.04 1.46 1.42 1z64A6 LYS 8 HD2 0.06 -0.02 -0.02 -0.04 1.69 1.67 1z64A6 LYS 8 HD3 0.04 -0.01 -0.05 -0.04 1.68 1.62 1z64A6 LYS 8 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1z64A6 LYS 8 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1z64A6 ALA 9 H -0.07 0.55 -0.16 -0.55 8.40 8.17 1z64A6 ALA 9 HA -0.18 -0.02 0.53 -0.75 4.34 3.92 1z64A6 ALA 9 HB3 -0.18 -0.05 0.15 -0.04 1.41 1.29 1z64A6 ALA 10 H -0.10 0.68 -0.01 -0.55 8.40 8.42 1z64A6 ALA 10 HA -0.08 -0.03 0.44 -0.75 4.34 3.91 1z64A6 ALA 10 HB3 -0.21 -0.03 0.26 -0.04 1.41 1.39 1z64A6 HIS 11 H -0.17 1.07 0.03 -0.55 8.41 8.79 1z64A6 HIS 11 HA 0.04 -0.01 0.44 -0.75 4.63 4.34 1z64A6 HIS 11 HB2 0.02 0.20 0.11 -0.04 3.26 3.55 1z64A6 HIS 11 HB3 0.05 -0.07 0.01 -0.04 3.20 3.15 1z64A6 HIS 11 HD2 0.05 -0.07 -0.13 -0.04 6.97 6.76 1z64A6 HIS 11 HE1 0.03 -0.00 -0.01 -0.04 7.75 7.73 1z64A6 VAL 12 H 0.05 0.46 -0.34 -0.55 8.24 7.86 1z64A6 VAL 12 HA 0.04 -0.01 0.50 -0.75 4.13 3.91 1z64A6 VAL 12 HB -0.06 0.09 0.42 -0.04 2.12 2.53 1z64A6 VAL 12 HG13 -0.05 -0.03 -0.06 -0.04 0.97 0.78 1z64A6 VAL 12 HG23 -0.03 -0.08 0.06 -0.04 0.95 0.86 1z64A6 GLY 13 H -0.02 0.87 0.17 -0.55 8.43 8.90 1z64A6 GLY 13 HA2 0.01 -0.03 0.39 -0.51 4.01 3.86 1z64A6 GLY 13 HA3 -0.01 0.06 0.34 -0.51 4.01 3.88 1z64A6 LYS 14 H 0.04 0.53 -0.41 -0.55 8.42 8.03 1z64A6 LYS 14 HA 0.03 -0.05 0.44 -0.75 4.32 3.99 1z64A6 LYS 14 HB2 0.04 0.04 0.17 -0.04 1.87 2.08 1z64A6 LYS 14 HB3 0.11 0.03 0.27 -0.04 1.79 2.15 1z64A6 LYS 14 HG2 0.04 0.00 -0.16 -0.04 1.46 1.30 1z64A6 LYS 14 HG3 0.03 -0.09 0.03 -0.04 1.46 1.38 1z64A6 LYS 14 HD2 0.05 0.02 -0.02 -0.04 1.69 1.70 1z64A6 LYS 14 HD3 0.11 -0.02 -0.03 -0.04 1.68 1.70 1z64A6 LYS 14 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.94 1z64A6 LYS 14 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 1z64A6 HIS 15 H 0.17 0.65 -0.07 -0.55 8.41 8.60 1z64A6 HIS 15 HA 0.04 -0.01 0.38 -0.75 4.63 4.29 1z64A6 HIS 15 HB2 0.04 0.22 0.26 -0.04 3.26 3.73 1z64A6 HIS 15 HB3 0.02 -0.04 0.23 -0.04 3.20 3.37 1z64A6 HIS 15 HD2 0.03 -0.04 -0.20 -0.04 6.97 6.72 1z64A6 HIS 15 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.68 1z64A6 VAL 16 H 0.14 0.67 0.05 -0.55 8.24 8.55 1z64A6 VAL 16 HA 0.10 -0.02 0.38 -0.75 4.13 3.83 1z64A6 VAL 16 HB 0.03 -0.05 0.05 -0.04 2.12 2.11 1z64A6 VAL 16 HG13 0.01 -0.03 0.04 -0.04 0.97 0.95 1z64A6 VAL 16 HG23 0.03 0.01 0.02 -0.04 0.95 0.98 1z64A6 GLY 17 H 0.07 0.55 -0.38 -0.55 8.43 8.11 1z64A6 GLY 17 HA2 0.05 0.02 0.45 -0.51 4.01 4.02 1z64A6 GLY 17 HA3 0.04 0.11 0.38 -0.51 4.01 4.03 1z64A6 LYS 18 H 0.04 0.62 0.20 -0.55 8.42 8.72 1z64A6 LYS 18 HA 0.04 -0.09 0.41 -0.75 4.32 3.93 1z64A6 LYS 18 HB2 0.01 -0.04 0.18 -0.04 1.87 1.97 1z64A6 LYS 18 HB3 -0.01 0.18 0.14 -0.04 1.79 2.06 1z64A6 LYS 18 HG2 0.00 -0.04 0.07 -0.04 1.46 1.45 1z64A6 LYS 18 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.41 1z64A6 LYS 18 HD2 -0.10 0.03 -0.07 -0.04 1.69 1.51 1z64A6 LYS 18 HD3 -0.07 -0.00 -0.12 -0.04 1.68 1.45 1z64A6 LYS 18 HE2 -0.08 -0.00 -0.02 -0.04 2.99 2.84 1z64A6 LYS 18 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.87 1z64A6 ALA 19 H 0.10 0.41 -0.95 -0.55 8.40 7.41 1z64A6 ALA 19 HA 0.18 0.06 0.60 -0.75 4.34 4.43 1z64A6 ALA 19 HB3 0.17 -0.03 0.09 -0.04 1.41 1.59 1z64A6 ALA 20 H 0.11 0.76 0.26 -0.55 8.40 8.99 1z64A6 ALA 20 HA 0.25 0.08 0.62 -0.75 4.34 4.53 1z64A6 ALA 20 HB3 0.18 -0.02 0.17 -0.04 1.41 1.70 1z64A6 LEU 21 H 0.13 0.41 -0.35 -0.55 8.37 8.01 1z64A6 LEU 21 HA 0.04 0.17 0.93 -0.75 4.35 4.74 1z64A6 LEU 21 HB2 0.05 -0.04 0.09 -0.04 1.64 1.70 1z64A6 LEU 21 HB3 0.05 -0.10 -0.12 -0.04 1.64 1.43 1z64A6 LEU 21 HG -0.00 0.03 0.04 -0.04 1.64 1.67 1z64A6 LEU 21 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 1z64A6 LEU 21 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 1z64A6 THR 22 H 0.09 0.29 0.05 -0.55 8.28 8.15 1z64A6 THR 22 HA 0.05 0.13 0.71 -0.75 4.39 4.53 1z64A6 THR 22 HB 0.02 -0.02 0.13 -0.04 4.32 4.41 1z64A6 THR 22 HG23 0.03 -0.01 -0.09 -0.04 1.22 1.11 1z64A6 HIS 23 H 0.18 0.03 -0.16 -0.55 8.41 7.92 1z64A6 HIS 23 HA 0.03 0.10 0.86 -0.75 4.63 4.86 1z64A6 HIS 23 HB2 0.01 0.13 0.20 -0.04 3.26 3.55 1z64A6 HIS 23 HB3 0.03 0.12 0.34 -0.04 3.20 3.65 1z64A6 HIS 23 HD2 -0.01 -0.04 0.01 -0.04 6.97 6.88 1z64A6 HIS 23 HE1 -0.01 -0.03 0.02 -0.04 7.75 7.69 1z64A6 TYR 24 H 0.23 -0.11 -0.36 -0.55 8.29 7.50 1z64A6 TYR 24 HA -0.03 0.02 0.36 -0.75 4.56 4.15 1z64A6 TYR 24 HB2 0.02 0.03 -0.41 -0.04 3.06 2.65 1z64A6 TYR 24 HB3 0.02 -0.08 -0.10 -0.04 2.98 2.77 1z64A6 TYR 24 HD2 -0.00 0.01 -0.05 -0.04 7.15 7.07 1z64A6 TYR 24 HE2 -0.01 -0.05 0.01 -0.04 6.85 6.77 1z64A6 LEU 25 H 0.22 0.09 -0.48 -0.55 8.37 7.65 1z64A6 LEU 25 HA 0.12 0.13 0.44 -0.75 4.35 4.28 1z64A6 LEU 25 HB2 0.11 0.03 -0.03 -0.04 1.64 1.71 1z64A6 LEU 25 HB3 0.08 -0.02 0.01 -0.04 1.64 1.68 1z64A6 LEU 25 HG 0.25 0.03 -0.20 -0.04 1.64 1.68 1z64A6 LEU 25 HD13 0.06 -0.00 -0.06 -0.04 0.93 0.89 1z64A6 LEU 25 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88