============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 9 1.000 2.172 15.681 0.820 -99.200 -91.000 HIS 13 0.900 1.746 4.317 3.683 -99.200 -91.000 HIS 19 0.900 0.539 -5.466 -7.772 -99.200 -91.000 TYR 25 0.840 6.231 -10.117 -1.449 -99.200 -91.000 TYR 29 0.840 10.201 0.076 2.705 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nz3A8 ALA 1 HA -0.02 -0.08 0.20 -0.75 4.34 3.68 2nz3A8 ALA 1 HB3 -0.01 -0.06 0.01 -0.04 1.41 1.30 2nz3A8 THR 2 H -0.05 0.07 0.06 -0.55 8.28 7.81 2nz3A8 THR 2 HA -0.24 0.15 0.46 -0.75 4.39 4.01 2nz3A8 THR 2 HB -0.05 0.10 0.08 -0.04 4.32 4.41 2nz3A8 THR 2 HG23 -0.00 0.00 0.05 -0.04 1.22 1.23 2nz3A8 CYS 3 H -0.07 -0.07 -0.16 -0.55 8.50 7.64 2nz3A8 CYS 3 HA -0.09 0.08 0.32 -0.75 4.58 4.14 2nz3A8 CYS 3 HB2 -0.06 0.41 -0.17 -0.04 2.97 3.11 2nz3A8 CYS 3 HB3 0.03 -0.12 -0.11 -0.04 2.97 2.73 2nz3A8 ASP 4 H -0.02 0.13 -0.10 -0.55 8.40 7.86 2nz3A8 ASP 4 HA 0.01 0.04 0.34 -0.75 4.63 4.27 2nz3A8 ASP 4 HB2 0.03 0.17 -0.29 -0.04 2.71 2.58 2nz3A8 ASP 4 HB3 0.02 0.17 0.18 -0.04 2.70 3.02 2nz3A8 LEU 5 H 0.03 0.82 -0.70 -0.55 8.37 7.97 2nz3A8 LEU 5 HA 0.03 -0.02 0.38 -0.75 4.35 3.99 2nz3A8 LEU 5 HB2 0.03 0.16 -0.11 -0.04 1.64 1.68 2nz3A8 LEU 5 HB3 0.05 0.04 0.08 -0.04 1.64 1.77 2nz3A8 LEU 5 HG 0.07 -0.06 -0.09 -0.04 1.64 1.53 2nz3A8 LEU 5 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 2nz3A8 LEU 5 HD23 0.03 0.01 0.00 -0.04 0.89 0.89 2nz3A8 ALA 6 H 0.05 0.12 -0.19 -0.55 8.40 7.82 2nz3A8 ALA 6 HA 0.31 0.08 0.46 -0.75 4.34 4.45 2nz3A8 ALA 6 HB3 0.31 0.05 -0.17 -0.04 1.41 1.55 2nz3A8 SER 7 H -0.14 0.18 0.04 -0.55 8.46 7.99 2nz3A8 SER 7 HA -0.05 0.22 0.74 -0.75 4.49 4.65 2nz3A8 SER 7 HB2 -0.13 -0.02 0.13 -0.04 3.95 3.88 2nz3A8 SER 7 HB3 -0.08 0.08 0.02 -0.04 3.93 3.92 2nz3A8 ILE 8 H -0.48 0.10 0.06 -0.55 8.25 7.38 2nz3A8 ILE 8 HA -0.17 0.16 0.48 -0.75 4.18 3.90 2nz3A8 ILE 8 HB -0.22 0.05 0.17 -0.04 1.89 1.85 2nz3A8 ILE 8 HG12 -0.92 -0.11 0.05 -0.04 1.49 0.47 2nz3A8 ILE 8 HG13 -1.48 0.05 -0.21 -0.04 1.21 -0.47 2nz3A8 ILE 8 HG23 -0.18 -0.00 0.03 -0.04 0.93 0.75 2nz3A8 ILE 8 HD13 -0.20 0.02 0.00 -0.04 0.88 0.66 2nz3A8 PHE 9 H -0.22 0.01 -1.06 -0.55 8.34 6.51 2nz3A8 PHE 9 HA 0.02 0.11 0.44 -0.75 4.62 4.43 2nz3A8 PHE 9 HB2 0.01 -0.04 0.18 -0.04 3.15 3.26 2nz3A8 PHE 9 HB3 0.01 0.17 0.06 -0.04 3.06 3.26 2nz3A8 PHE 9 HD2 0.00 0.06 -0.15 -0.04 7.28 7.15 2nz3A8 PHE 9 HE2 0.00 0.09 0.04 -0.04 7.38 7.47 2nz3A8 PHE 9 HZ -0.00 0.06 0.00 -0.04 7.32 7.34 2nz3A8 ASN 10 H 0.10 0.28 -0.08 -0.55 8.53 8.28 2nz3A8 ASN 10 HA 0.14 0.16 0.49 -0.75 4.76 4.80 2nz3A8 ASN 10 HB2 0.05 -0.01 0.17 -0.04 2.88 3.05 2nz3A8 ASN 10 HB3 0.05 0.22 0.22 -0.04 2.79 3.24 2nz3A8 ASN 10 HD21 0.11 0.03 -0.00 -0.04 7.03 7.12 2nz3A8 ASN 10 HD22 0.07 -0.02 -0.06 -0.04 7.74 7.70 2nz3A8 VAL 11 H 0.14 -0.01 -0.61 -0.55 8.24 7.21 2nz3A8 VAL 11 HA 0.10 0.09 0.36 -0.75 4.13 3.92 2nz3A8 VAL 11 HB 0.08 -0.00 0.03 -0.04 2.12 2.18 2nz3A8 VAL 11 HG13 0.04 -0.02 -0.03 -0.04 0.97 0.91 2nz3A8 VAL 11 HG23 0.07 0.02 -0.00 -0.04 0.95 1.00 2nz3A8 ASN 12 H 0.11 0.18 -0.21 -0.55 8.53 8.06 2nz3A8 ASN 12 HA 0.05 -0.15 0.44 -0.75 4.76 4.35 2nz3A8 ASN 12 HB2 0.02 -0.03 0.01 -0.04 2.88 2.84 2nz3A8 ASN 12 HB3 -0.00 0.00 0.10 -0.04 2.79 2.85 2nz3A8 ASN 12 HD21 0.14 -0.03 -0.05 -0.04 7.03 7.05 2nz3A8 ASN 12 HD22 0.12 0.07 0.09 -0.04 7.74 7.98 2nz3A8 HIS 13 H 0.05 -0.05 0.20 -0.55 8.41 8.07 2nz3A8 HIS 13 HA 0.00 -0.14 0.28 -0.75 4.63 4.02 2nz3A8 HIS 13 HB2 0.04 -0.06 0.15 -0.04 3.26 3.35 2nz3A8 HIS 13 HB3 0.03 0.16 0.17 -0.04 3.20 3.52 2nz3A8 HIS 13 HD2 0.07 -0.01 0.12 -0.04 6.97 7.11 2nz3A8 HIS 13 HE1 0.04 -0.11 0.05 -0.04 7.75 7.69 2nz3A8 ALA 14 H -0.09 0.55 -0.10 -0.55 8.40 8.21 2nz3A8 ALA 14 HA -0.37 0.18 0.72 -0.75 4.34 4.11 2nz3A8 ALA 14 HB3 -0.14 0.11 0.11 -0.04 1.41 1.44 2nz3A8 LEU 15 H -0.04 0.24 0.13 -0.55 8.37 8.16 2nz3A8 LEU 15 HA -0.01 0.15 0.43 -0.75 4.35 4.17 2nz3A8 LEU 15 HB2 -0.00 0.07 0.10 -0.04 1.64 1.77 2nz3A8 LEU 15 HB3 -0.01 -0.11 0.09 -0.04 1.64 1.58 2nz3A8 LEU 15 HG 0.00 0.04 0.04 -0.04 1.64 1.68 2nz3A8 LEU 15 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 2nz3A8 LEU 15 HD23 0.00 0.01 -0.23 -0.04 0.89 0.63 2nz3A8 CYS 16 H -0.02 0.00 -0.14 -0.55 8.50 7.80 2nz3A8 CYS 16 HA -0.00 0.14 0.37 -0.75 4.58 4.33 2nz3A8 CYS 16 HB2 -0.03 0.03 -0.08 -0.04 2.97 2.84 2nz3A8 CYS 16 HB3 -0.03 0.06 0.05 -0.04 2.97 3.01 2nz3A8 ALA 17 H -0.04 0.17 -0.57 -0.55 8.40 7.42 2nz3A8 ALA 17 HA 0.02 -0.15 0.34 -0.75 4.34 3.79 2nz3A8 ALA 17 HB3 -0.05 0.07 0.24 -0.04 1.41 1.63 2nz3A8 ALA 18 H 0.00 0.40 -0.44 -0.55 8.40 7.81 2nz3A8 ALA 18 HA 0.01 0.04 0.36 -0.75 4.34 3.99 2nz3A8 ALA 18 HB3 0.01 0.04 0.10 -0.04 1.41 1.53 2nz3A8 HIS 19 H 0.11 0.33 -0.24 -0.55 8.41 8.07 2nz3A8 HIS 19 HA 0.01 0.09 0.43 -0.75 4.63 4.40 2nz3A8 HIS 19 HB2 -0.01 0.00 0.11 -0.04 3.26 3.33 2nz3A8 HIS 19 HB3 -0.01 0.04 0.09 -0.04 3.20 3.27 2nz3A8 HIS 19 HD2 -0.00 -0.00 0.01 -0.04 6.97 6.93 2nz3A8 HIS 19 HE1 0.00 0.04 -0.04 -0.04 7.75 7.71 2nz3A8 CYS 20 H 0.12 0.26 -0.18 -0.55 8.50 8.14 2nz3A8 CYS 20 HA 0.13 0.10 0.42 -0.75 4.58 4.48 2nz3A8 CYS 20 HB2 0.08 -0.04 0.06 -0.04 2.97 3.03 2nz3A8 CYS 20 HB3 -0.00 -0.20 0.04 -0.04 2.97 2.76 2nz3A8 ILE 21 H 0.07 0.91 0.01 -0.55 8.25 8.69 2nz3A8 ILE 21 HA 0.08 0.11 0.31 -0.75 4.18 3.93 2nz3A8 ILE 21 HB 0.02 0.07 0.10 -0.04 1.89 2.04 2nz3A8 ILE 21 HG12 0.05 -0.03 -0.03 -0.04 1.49 1.43 2nz3A8 ILE 21 HG13 0.02 -0.02 -0.13 -0.04 1.21 1.04 2nz3A8 ILE 21 HG23 0.02 0.01 -0.12 -0.04 0.93 0.79 2nz3A8 ILE 21 HD13 0.05 -0.02 -0.14 -0.04 0.88 0.72 2nz3A8 ALA 22 H 0.01 0.46 -0.30 -0.55 8.40 8.03 2nz3A8 ALA 22 HA -0.01 0.02 0.42 -0.75 4.34 4.02 2nz3A8 ALA 22 HB3 -0.08 0.06 0.11 -0.04 1.41 1.46 2nz3A8 ARG 23 H 0.06 0.26 -0.49 -0.55 8.46 7.73 2nz3A8 ARG 23 HA 0.03 0.08 0.56 -0.75 4.34 4.25 2nz3A8 ARG 23 HB2 0.35 0.02 0.13 -0.04 1.90 2.36 2nz3A8 ARG 23 HB3 0.27 0.01 0.19 -0.04 1.80 2.23 2nz3A8 ARG 23 HG2 -0.07 0.22 0.10 -0.04 1.67 1.88 2nz3A8 ARG 23 HG3 0.10 -0.04 0.04 -0.04 1.67 1.73 2nz3A8 ARG 23 HD2 0.05 0.00 0.03 -0.04 3.22 3.25 2nz3A8 ARG 23 HD3 -0.02 0.03 -0.11 -0.04 3.22 3.08 2nz3A8 ARG 24 H 0.01 0.29 -0.92 -0.55 8.46 7.29 2nz3A8 ARG 24 HA -0.05 0.06 0.32 -0.75 4.34 3.91 2nz3A8 ARG 24 HB2 -0.20 0.20 0.11 -0.04 1.90 1.97 2nz3A8 ARG 24 HB3 -0.14 -0.08 0.22 -0.04 1.80 1.76 2nz3A8 ARG 24 HG2 -0.05 -0.00 0.03 -0.04 1.67 1.61 2nz3A8 ARG 24 HG3 -0.05 0.03 -0.20 -0.04 1.67 1.41 2nz3A8 ARG 24 HD2 -0.04 -0.04 -0.00 -0.04 3.22 3.10 2nz3A8 ARG 24 HD3 -0.08 0.01 -0.01 -0.04 3.22 3.10 2nz3A8 TYR 25 H 0.12 0.21 -0.04 -0.55 8.29 8.03 2nz3A8 TYR 25 HA 0.02 0.26 0.87 -0.75 4.56 4.96 2nz3A8 TYR 25 HB2 0.03 0.08 -0.23 -0.04 3.06 2.90 2nz3A8 TYR 25 HB3 0.04 -0.27 0.05 -0.04 2.98 2.76 2nz3A8 TYR 25 HD2 0.03 -0.09 -0.11 -0.04 7.15 6.95 2nz3A8 TYR 25 HE2 0.02 -0.04 0.05 -0.04 6.85 6.84 2nz3A8 ARG 26 H 0.26 0.20 0.03 -0.55 8.46 8.39 2nz3A8 ARG 26 HA 0.08 0.23 0.75 -0.75 4.34 4.65 2nz3A8 ARG 26 HB2 0.12 0.01 0.06 -0.04 1.90 2.05 2nz3A8 ARG 26 HB3 0.08 0.01 0.15 -0.04 1.80 2.00 2nz3A8 ARG 26 HG2 0.05 0.04 -0.06 -0.04 1.67 1.66 2nz3A8 ARG 26 HG3 0.08 -0.01 -0.14 -0.04 1.67 1.57 2nz3A8 ARG 26 HD2 0.03 -0.00 -0.00 -0.04 3.22 3.20 2nz3A8 ARG 26 HD3 0.03 0.01 -0.03 -0.04 3.22 3.20 2nz3A8 GLY 27 H 0.14 0.07 -0.63 -0.55 8.43 7.46 2nz3A8 GLY 27 HA2 0.07 -0.01 0.36 -0.51 4.01 3.92 2nz3A8 GLY 27 HA3 0.06 0.13 0.50 -0.51 4.01 4.19 2nz3A8 GLY 28 H 0.05 0.29 0.26 -0.55 8.43 8.49 2nz3A8 GLY 28 HA2 0.03 0.48 0.82 -0.51 4.01 4.83 2nz3A8 GLY 28 HA3 -0.00 -0.18 -0.03 -0.51 4.01 3.28 2nz3A8 TYR 29 H -0.20 0.37 0.18 -0.55 8.29 8.09 2nz3A8 TYR 29 HA 0.13 0.27 0.96 -0.75 4.56 5.17 2nz3A8 TYR 29 HB2 0.03 0.08 -0.01 -0.04 3.06 3.11 2nz3A8 TYR 29 HB3 0.06 0.08 -0.07 -0.04 2.98 3.01 2nz3A8 TYR 29 HD2 0.02 0.07 -0.23 -0.04 7.15 6.97 2nz3A8 TYR 29 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 2nz3A8 CYS 30 H 0.10 0.25 0.04 -0.55 8.50 8.34 2nz3A8 CYS 30 HA -0.05 0.31 0.37 -0.75 4.58 4.46 2nz3A8 CYS 30 HB2 0.01 -0.16 -0.15 -0.04 2.97 2.63 2nz3A8 CYS 30 HB3 -0.00 0.01 -0.26 -0.04 2.97 2.68 2nz3A8 ASN 31 H -0.08 0.47 0.24 -0.55 8.53 8.62 2nz3A8 ASN 31 HA 0.13 0.17 0.45 -0.75 4.76 4.75 2nz3A8 ASN 31 HB2 0.03 -0.10 0.18 -0.04 2.88 2.95 2nz3A8 ASN 31 HB3 -0.05 0.12 0.10 -0.04 2.79 2.92 2nz3A8 ASN 31 HD21 -0.04 0.04 -0.05 -0.04 7.03 6.95 2nz3A8 ASN 31 HD22 -0.03 0.05 0.00 -0.04 7.74 7.72 2nz3A8 SER 32 H 0.04 0.17 0.14 -0.55 8.46 8.27 2nz3A8 SER 32 HA 0.02 0.13 0.37 -0.75 4.49 4.26 2nz3A8 SER 32 HB2 0.03 0.02 0.15 -0.04 3.95 4.10 2nz3A8 SER 32 HB3 0.01 0.00 0.05 -0.04 3.93 3.96 2nz3A8 LYS 33 H 0.00 0.01 -0.38 -0.55 8.42 7.50 2nz3A8 LYS 33 HA -0.01 0.15 0.41 -0.75 4.32 4.12 2nz3A8 LYS 33 HB2 -0.02 -0.05 -0.01 -0.04 1.87 1.75 2nz3A8 LYS 33 HB3 -0.02 0.05 0.10 -0.04 1.79 1.88 2nz3A8 LYS 33 HG2 -0.01 0.03 0.00 -0.04 1.46 1.43 2nz3A8 LYS 33 HG3 -0.01 0.05 -0.03 -0.04 1.46 1.43 2nz3A8 LYS 33 HD2 -0.00 0.04 -0.03 -0.04 1.69 1.65 2nz3A8 LYS 33 HD3 -0.00 -0.15 -0.03 -0.04 1.68 1.46 2nz3A8 LYS 33 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.90 2nz3A8 LYS 33 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.96 2nz3A8 ALA 34 H -0.00 0.32 -1.03 -0.55 8.40 7.14 2nz3A8 ALA 34 HA -0.01 0.11 0.16 -0.75 4.34 3.85 2nz3A8 ALA 34 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 2nz3A8 VAL 35 H -0.03 0.10 -0.24 -0.55 8.24 7.52 2nz3A8 VAL 35 HA -0.04 0.15 0.79 -0.75 4.13 4.27 2nz3A8 VAL 35 HB -0.04 0.19 -0.28 -0.04 2.12 1.95 2nz3A8 VAL 35 HG13 -0.06 -0.03 -0.15 -0.04 0.97 0.70 2nz3A8 VAL 35 HG23 -0.05 -0.01 0.03 -0.04 0.95 0.88 2nz3A8 CYS 36 H -0.04 0.13 0.05 -0.55 8.50 8.10 2nz3A8 CYS 36 HA -0.05 0.08 0.10 -0.75 4.58 3.96 2nz3A8 CYS 36 HB2 0.01 -0.03 -0.01 -0.04 2.97 2.90 2nz3A8 CYS 36 HB3 -0.04 0.02 0.07 -0.04 2.97 2.98 2nz3A8 VAL 37 H -0.23 0.33 -0.02 -0.55 8.24 7.76 2nz3A8 VAL 37 HA -0.18 0.19 0.90 -0.75 4.13 4.28 2nz3A8 VAL 37 HB -1.04 -0.00 0.29 -0.04 2.12 1.32 2nz3A8 VAL 37 HG13 -0.23 0.01 -0.07 -0.04 0.97 0.64 2nz3A8 VAL 37 HG23 -0.31 -0.01 -0.06 -0.04 0.95 0.53 2nz3A8 CYS 38 H -0.11 0.22 -0.11 -0.55 8.50 7.95 2nz3A8 CYS 38 HA -0.04 0.04 0.27 -0.75 4.58 4.09 2nz3A8 CYS 38 HB2 -0.07 -0.02 -0.03 -0.04 2.97 2.81 2nz3A8 CYS 38 HB3 -0.09 0.06 0.05 -0.04 2.97 2.95 2nz3A8 ARG 39 H -0.04 0.60 0.25 -0.55 8.46 8.72 2nz3A8 ARG 39 HA -0.17 0.14 0.54 -0.75 4.34 4.10 2nz3A8 ARG 39 HB2 0.03 0.15 0.15 -0.04 1.90 2.19 2nz3A8 ARG 39 HB3 -0.22 -0.01 0.10 -0.04 1.80 1.63 2nz3A8 ARG 39 HG2 0.15 -0.06 0.03 -0.04 1.67 1.75 2nz3A8 ARG 39 HG3 0.03 0.00 0.06 -0.04 1.67 1.72 2nz3A8 ARG 39 HD2 0.33 -0.06 -0.01 -0.04 3.22 3.44 2nz3A8 ARG 39 HD3 0.03 0.07 -0.06 -0.04 3.22 3.23 2nz3A8 ASN 40 H -0.14 -0.07 -0.50 -0.55 8.53 7.27 2nz3A8 ASN 40 HA -0.23 0.17 0.16 -0.75 4.76 4.10 2nz3A8 ASN 40 HB2 0.18 0.10 -0.04 -0.04 2.88 3.08 2nz3A8 ASN 40 HB3 0.16 -0.12 -0.16 -0.04 2.79 2.63 2nz3A8 ASN 40 HD21 -0.19 0.00 -0.07 -0.04 7.03 6.73 2nz3A8 ASN 40 HD22 0.10 0.00 -0.12 -0.04 7.74 7.68