============================================================================= 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 -2.291 14.216 -5.732 -99.200 -91.000 HIS 13 0.900 -0.957 6.302 1.714 -99.200 -91.000 HIS 19 0.900 -0.373 -5.099 -7.468 -99.200 -91.000 TYR 25 0.840 5.502 -9.862 -2.785 -99.200 -91.000 TYR 29 0.840 11.872 0.259 1.276 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nz3A6 ALA 1 HA -0.07 -0.02 0.19 -0.75 4.34 3.68 2nz3A6 ALA 1 HB3 -0.04 -0.01 0.02 -0.04 1.41 1.34 2nz3A6 THR 2 H -0.10 0.12 0.04 -0.55 8.28 7.79 2nz3A6 THR 2 HA -0.18 0.20 0.47 -0.75 4.39 4.13 2nz3A6 THR 2 HB -0.05 -0.04 0.08 -0.04 4.32 4.27 2nz3A6 THR 2 HG23 -0.03 0.02 0.06 -0.04 1.22 1.22 2nz3A6 CYS 3 H -0.24 0.24 -1.22 -0.55 8.50 6.73 2nz3A6 CYS 3 HA -0.04 -0.04 0.38 -0.75 4.58 4.13 2nz3A6 CYS 3 HB2 0.02 0.01 -0.06 -0.04 2.97 2.90 2nz3A6 CYS 3 HB3 -0.00 0.11 -0.04 -0.04 2.97 2.99 2nz3A6 ASP 4 H -0.01 0.65 0.26 -0.55 8.40 8.75 2nz3A6 ASP 4 HA 0.00 -0.04 0.28 -0.75 4.63 4.12 2nz3A6 ASP 4 HB2 0.04 0.18 -0.25 -0.04 2.71 2.64 2nz3A6 ASP 4 HB3 0.01 0.02 0.28 -0.04 2.70 2.96 2nz3A6 LEU 5 H 0.01 0.10 -0.11 -0.55 8.37 7.83 2nz3A6 LEU 5 HA 0.03 0.03 0.27 -0.75 4.35 3.92 2nz3A6 LEU 5 HB2 0.04 -0.03 -0.06 -0.04 1.64 1.55 2nz3A6 LEU 5 HB3 0.10 0.14 0.07 -0.04 1.64 1.91 2nz3A6 LEU 5 HG 0.09 -0.10 0.10 -0.04 1.64 1.68 2nz3A6 LEU 5 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 2nz3A6 LEU 5 HD23 0.06 -0.01 0.02 -0.04 0.89 0.92 2nz3A6 ALA 6 H 0.02 0.54 -0.28 -0.55 8.40 8.13 2nz3A6 ALA 6 HA 0.20 0.09 0.21 -0.75 4.34 4.09 2nz3A6 ALA 6 HB3 0.02 0.06 0.06 -0.04 1.41 1.51 2nz3A6 SER 7 H 0.09 0.63 0.01 -0.55 8.46 8.63 2nz3A6 SER 7 HA -0.06 0.12 0.39 -0.75 4.49 4.19 2nz3A6 SER 7 HB2 -0.18 -0.01 0.14 -0.04 3.95 3.86 2nz3A6 SER 7 HB3 -0.07 0.06 0.04 -0.04 3.93 3.92 2nz3A6 ILE 8 H -0.47 0.13 0.11 -0.55 8.25 7.46 2nz3A6 ILE 8 HA -0.13 0.15 0.49 -0.75 4.18 3.93 2nz3A6 ILE 8 HB -0.17 0.03 0.04 -0.04 1.89 1.76 2nz3A6 ILE 8 HG12 -0.79 -0.02 0.17 -0.04 1.49 0.80 2nz3A6 ILE 8 HG13 -0.89 -0.02 0.07 -0.04 1.21 0.32 2nz3A6 ILE 8 HG23 -0.15 0.01 0.06 -0.04 0.93 0.80 2nz3A6 ILE 8 HD13 -0.21 0.02 0.03 -0.04 0.88 0.68 2nz3A6 PHE 9 H -0.99 0.09 -0.13 -0.55 8.34 6.76 2nz3A6 PHE 9 HA 0.02 0.17 0.64 -0.75 4.62 4.69 2nz3A6 PHE 9 HB2 0.02 -0.02 0.18 -0.04 3.15 3.29 2nz3A6 PHE 9 HB3 0.01 0.04 0.06 -0.04 3.06 3.13 2nz3A6 PHE 9 HD2 0.01 0.03 -0.05 -0.04 7.28 7.23 2nz3A6 PHE 9 HE2 0.00 0.14 0.08 -0.04 7.38 7.56 2nz3A6 PHE 9 HZ 0.00 0.02 0.06 -0.04 7.32 7.36 2nz3A6 ASN 10 H 0.08 0.55 -0.80 -0.55 8.53 7.81 2nz3A6 ASN 10 HA 0.14 0.00 0.14 -0.75 4.76 4.28 2nz3A6 ASN 10 HB2 0.04 0.29 0.02 -0.04 2.88 3.19 2nz3A6 ASN 10 HB3 0.09 -0.10 -0.00 -0.04 2.79 2.73 2nz3A6 ASN 10 HD21 0.01 0.21 0.10 -0.04 7.03 7.30 2nz3A6 ASN 10 HD22 -0.02 -0.11 -0.01 -0.04 7.74 7.56 2nz3A6 VAL 11 H 0.14 0.09 -0.45 -0.55 8.24 7.46 2nz3A6 VAL 11 HA 0.07 0.07 0.36 -0.75 4.13 3.87 2nz3A6 VAL 11 HB 0.06 0.04 0.07 -0.04 2.12 2.24 2nz3A6 VAL 11 HG13 0.07 0.03 -0.12 -0.04 0.97 0.91 2nz3A6 VAL 11 HG23 -0.01 -0.02 0.08 -0.04 0.95 0.95 2nz3A6 ASN 12 H 0.17 0.63 -0.57 -0.55 8.53 8.21 2nz3A6 ASN 12 HA -0.00 -0.06 0.41 -0.75 4.76 4.36 2nz3A6 ASN 12 HB2 -0.10 -0.07 0.16 -0.04 2.88 2.83 2nz3A6 ASN 12 HB3 -0.09 -0.05 0.12 -0.04 2.79 2.73 2nz3A6 ASN 12 HD21 0.12 0.23 -0.02 -0.04 7.03 7.32 2nz3A6 ASN 12 HD22 -0.36 -0.15 0.07 -0.04 7.74 7.26 2nz3A6 HIS 13 H -0.04 0.50 -0.11 -0.55 8.41 8.21 2nz3A6 HIS 13 HA -0.01 0.04 0.56 -0.75 4.63 4.46 2nz3A6 HIS 13 HB2 0.00 -0.12 -0.01 -0.04 3.26 3.09 2nz3A6 HIS 13 HB3 0.01 0.32 -0.35 -0.04 3.20 3.15 2nz3A6 HIS 13 HD2 0.01 -0.11 -0.13 -0.04 6.97 6.70 2nz3A6 HIS 13 HE1 0.02 -0.12 -0.08 -0.04 7.75 7.54 2nz3A6 ALA 14 H -0.57 0.29 0.22 -0.55 8.40 7.79 2nz3A6 ALA 14 HA -0.26 0.13 0.54 -0.75 4.34 3.99 2nz3A6 ALA 14 HB3 -0.27 0.04 0.12 -0.04 1.41 1.25 2nz3A6 LEU 15 H -0.11 0.20 0.00 -0.55 8.37 7.92 2nz3A6 LEU 15 HA -0.02 0.09 0.38 -0.75 4.35 4.04 2nz3A6 LEU 15 HB2 -0.04 -0.03 0.08 -0.04 1.64 1.61 2nz3A6 LEU 15 HB3 -0.02 0.05 -0.08 -0.04 1.64 1.55 2nz3A6 LEU 15 HG -0.02 0.02 0.02 -0.04 1.64 1.63 2nz3A6 LEU 15 HD13 -0.04 0.04 0.04 -0.04 0.93 0.93 2nz3A6 LEU 15 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 2nz3A6 CYS 16 H -0.04 0.11 -0.27 -0.55 8.50 7.75 2nz3A6 CYS 16 HA -0.05 0.08 0.40 -0.75 4.58 4.26 2nz3A6 CYS 16 HB2 -0.06 0.05 -0.01 -0.04 2.97 2.91 2nz3A6 CYS 16 HB3 -0.06 0.01 0.05 -0.04 2.97 2.92 2nz3A6 ALA 17 H -0.01 0.34 -0.20 -0.55 8.40 7.99 2nz3A6 ALA 17 HA 0.03 0.05 0.26 -0.75 4.34 3.92 2nz3A6 ALA 17 HB3 0.02 0.09 0.04 -0.04 1.41 1.52 2nz3A6 ALA 18 H 0.00 0.67 -0.15 -0.55 8.40 8.37 2nz3A6 ALA 18 HA 0.03 -0.00 0.36 -0.75 4.34 3.97 2nz3A6 ALA 18 HB3 0.01 0.08 0.08 -0.04 1.41 1.54 2nz3A6 HIS 19 H 0.12 0.42 -0.27 -0.55 8.41 8.13 2nz3A6 HIS 19 HA 0.01 -0.01 0.38 -0.75 4.63 4.27 2nz3A6 HIS 19 HB2 -0.00 -0.01 0.13 -0.04 3.26 3.34 2nz3A6 HIS 19 HB3 -0.00 0.19 0.19 -0.04 3.20 3.54 2nz3A6 HIS 19 HD2 -0.00 -0.03 -0.00 -0.04 6.97 6.90 2nz3A6 HIS 19 HE1 0.02 -0.03 -0.06 -0.04 7.75 7.64 2nz3A6 CYS 20 H 0.18 0.46 -0.11 -0.55 8.50 8.47 2nz3A6 CYS 20 HA 0.30 0.04 0.49 -0.75 4.58 4.65 2nz3A6 CYS 20 HB2 0.08 0.01 0.31 -0.04 2.97 3.33 2nz3A6 CYS 20 HB3 0.08 0.12 0.16 -0.04 2.97 3.29 2nz3A6 ILE 21 H 0.10 0.88 0.04 -0.55 8.25 8.72 2nz3A6 ILE 21 HA 0.11 0.21 0.20 -0.75 4.18 3.95 2nz3A6 ILE 21 HB 0.05 0.04 0.08 -0.04 1.89 2.01 2nz3A6 ILE 21 HG12 0.07 0.01 -0.39 -0.04 1.49 1.13 2nz3A6 ILE 21 HG13 0.07 0.05 -0.09 -0.04 1.21 1.19 2nz3A6 ILE 21 HG23 0.03 -0.03 -0.10 -0.04 0.93 0.79 2nz3A6 ILE 21 HD13 0.04 -0.04 -0.11 -0.04 0.88 0.72 2nz3A6 ALA 22 H 0.04 0.54 -0.29 -0.55 8.40 8.15 2nz3A6 ALA 22 HA -0.01 -0.02 0.40 -0.75 4.34 3.95 2nz3A6 ALA 22 HB3 -0.04 0.06 0.11 -0.04 1.41 1.49 2nz3A6 ARG 23 H 0.05 0.38 -0.30 -0.55 8.46 8.03 2nz3A6 ARG 23 HA -0.07 0.05 0.55 -0.75 4.34 4.11 2nz3A6 ARG 23 HB2 0.23 0.13 0.21 -0.04 1.90 2.43 2nz3A6 ARG 23 HB3 0.05 -0.07 0.22 -0.04 1.80 1.95 2nz3A6 ARG 23 HG2 0.05 -0.07 0.05 -0.04 1.67 1.66 2nz3A6 ARG 23 HG3 -0.03 -0.03 0.03 -0.04 1.67 1.60 2nz3A6 ARG 23 HD2 -0.09 -0.11 -0.07 -0.04 3.22 2.90 2nz3A6 ARG 23 HD3 -0.13 0.31 0.13 -0.04 3.22 3.49 2nz3A6 ARG 24 H -0.09 0.50 -0.62 -0.55 8.46 7.69 2nz3A6 ARG 24 HA -0.11 0.05 0.31 -0.75 4.34 3.84 2nz3A6 ARG 24 HB2 -0.16 -0.07 0.18 -0.04 1.90 1.81 2nz3A6 ARG 24 HB3 -0.13 -0.02 0.05 -0.04 1.80 1.65 2nz3A6 ARG 24 HG2 -0.32 0.02 -0.57 -0.04 1.67 0.76 2nz3A6 ARG 24 HG3 -0.49 0.01 0.15 -0.04 1.67 1.29 2nz3A6 ARG 24 HD2 -0.13 -0.04 0.03 -0.04 3.22 3.04 2nz3A6 ARG 24 HD3 -0.12 -0.03 -0.03 -0.04 3.22 3.01 2nz3A6 TYR 25 H 0.01 0.42 -0.08 -0.55 8.29 8.10 2nz3A6 TYR 25 HA 0.02 0.16 0.83 -0.75 4.56 4.82 2nz3A6 TYR 25 HB2 0.04 0.25 -0.32 -0.04 3.06 2.99 2nz3A6 TYR 25 HB3 0.04 -0.32 0.01 -0.04 2.98 2.67 2nz3A6 TYR 25 HD2 0.03 0.03 0.01 -0.04 7.15 7.19 2nz3A6 TYR 25 HE2 0.03 -0.07 0.01 -0.04 6.85 6.77 2nz3A6 ARG 26 H 0.21 0.17 0.07 -0.55 8.46 8.36 2nz3A6 ARG 26 HA 0.09 0.19 0.54 -0.75 4.34 4.41 2nz3A6 ARG 26 HB2 0.11 -0.03 -0.00 -0.04 1.90 1.94 2nz3A6 ARG 26 HB3 0.09 0.01 0.08 -0.04 1.80 1.94 2nz3A6 ARG 26 HG2 0.07 0.06 -0.03 -0.04 1.67 1.73 2nz3A6 ARG 26 HG3 0.10 0.01 -0.00 -0.04 1.67 1.73 2nz3A6 ARG 26 HD2 0.05 0.02 -0.02 -0.04 3.22 3.23 2nz3A6 ARG 26 HD3 0.07 -0.02 -0.02 -0.04 3.22 3.21 2nz3A6 GLY 27 H 0.16 0.07 -0.52 -0.55 8.43 7.59 2nz3A6 GLY 27 HA2 0.09 -0.01 0.35 -0.51 4.01 3.93 2nz3A6 GLY 27 HA3 0.07 0.19 0.55 -0.51 4.01 4.31 2nz3A6 GLY 28 H 0.07 0.55 -0.37 -0.55 8.43 8.13 2nz3A6 GLY 28 HA2 -0.00 0.20 0.17 -0.51 4.01 3.88 2nz3A6 GLY 28 HA3 -0.03 0.02 0.07 -0.51 4.01 3.57 2nz3A6 TYR 29 H -0.15 0.32 0.07 -0.55 8.29 7.98 2nz3A6 TYR 29 HA 0.02 0.20 0.88 -0.75 4.56 4.91 2nz3A6 TYR 29 HB2 0.01 0.04 -0.01 -0.04 3.06 3.06 2nz3A6 TYR 29 HB3 0.01 0.01 -0.01 -0.04 2.98 2.95 2nz3A6 TYR 29 HD2 0.00 0.01 -0.19 -0.04 7.15 6.93 2nz3A6 TYR 29 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.77 2nz3A6 CYS 30 H 0.10 0.20 0.10 -0.55 8.50 8.35 2nz3A6 CYS 30 HA -0.06 0.32 0.68 -0.75 4.58 4.77 2nz3A6 CYS 30 HB2 0.03 0.02 0.14 -0.04 2.97 3.12 2nz3A6 CYS 30 HB3 -0.00 -0.08 -0.04 -0.04 2.97 2.81 2nz3A6 ASN 31 H -0.03 0.21 0.13 -0.55 8.53 8.30 2nz3A6 ASN 31 HA 0.14 0.21 0.44 -0.75 4.76 4.80 2nz3A6 ASN 31 HB2 0.09 -0.09 0.23 -0.04 2.88 3.07 2nz3A6 ASN 31 HB3 0.15 0.15 0.11 -0.04 2.79 3.16 2nz3A6 ASN 31 HD21 0.03 0.08 0.10 -0.04 7.03 7.20 2nz3A6 ASN 31 HD22 -0.00 0.07 0.04 -0.04 7.74 7.81 2nz3A6 SER 32 H 0.04 0.16 0.16 -0.55 8.46 8.28 2nz3A6 SER 32 HA 0.02 0.18 0.44 -0.75 4.49 4.38 2nz3A6 SER 32 HB2 0.02 0.04 0.15 -0.04 3.95 4.12 2nz3A6 SER 32 HB3 0.02 -0.06 0.15 -0.04 3.93 4.00 2nz3A6 LYS 33 H 0.01 0.05 -0.04 -0.55 8.42 7.88 2nz3A6 LYS 33 HA 0.00 0.19 0.41 -0.75 4.32 4.17 2nz3A6 LYS 33 HB2 0.00 0.02 0.09 -0.04 1.87 1.94 2nz3A6 LYS 33 HB3 -0.01 -0.09 0.01 -0.04 1.79 1.66 2nz3A6 LYS 33 HG2 -0.00 0.02 0.02 -0.04 1.46 1.45 2nz3A6 LYS 33 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.46 2nz3A6 LYS 33 HD2 0.00 0.05 0.07 -0.04 1.69 1.77 2nz3A6 LYS 33 HD3 0.00 -0.00 0.02 -0.04 1.68 1.65 2nz3A6 LYS 33 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2nz3A6 LYS 33 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 2nz3A6 ALA 34 H 0.01 0.13 -1.26 -0.55 8.40 6.73 2nz3A6 ALA 34 HA -0.00 0.15 0.06 -0.75 4.34 3.79 2nz3A6 ALA 34 HB3 -0.01 -0.01 -0.09 -0.04 1.41 1.26 2nz3A6 VAL 35 H -0.03 -0.09 -0.32 -0.55 8.24 7.25 2nz3A6 VAL 35 HA -0.04 0.12 0.43 -0.75 4.13 3.88 2nz3A6 VAL 35 HB -0.07 -0.08 0.04 -0.04 2.12 1.96 2nz3A6 VAL 35 HG13 -0.07 0.02 -0.16 -0.04 0.97 0.71 2nz3A6 VAL 35 HG23 -0.03 0.00 -0.07 -0.04 0.95 0.81 2nz3A6 CYS 36 H -0.05 0.18 0.10 -0.55 8.50 8.18 2nz3A6 CYS 36 HA -0.07 0.14 0.32 -0.75 4.58 4.21 2nz3A6 CYS 36 HB2 -0.00 0.10 0.09 -0.04 2.97 3.11 2nz3A6 CYS 36 HB3 -0.05 -0.01 0.21 -0.04 2.97 3.07 2nz3A6 VAL 37 H -0.29 0.66 0.11 -0.55 8.24 8.17 2nz3A6 VAL 37 HA -0.19 0.08 0.48 -0.75 4.13 3.74 2nz3A6 VAL 37 HB -1.20 -0.06 0.27 -0.04 2.12 1.09 2nz3A6 VAL 37 HG13 -0.18 0.01 -0.00 -0.04 0.97 0.75 2nz3A6 VAL 37 HG23 -0.44 0.03 0.03 -0.04 0.95 0.52 2nz3A6 CYS 38 H -0.12 0.61 0.07 -0.55 8.50 8.51 2nz3A6 CYS 38 HA -0.06 0.41 0.58 -0.75 4.58 4.77 2nz3A6 CYS 38 HB2 -0.09 0.02 0.10 -0.04 2.97 2.96 2nz3A6 CYS 38 HB3 -0.10 -0.07 -0.08 -0.04 2.97 2.68 2nz3A6 ARG 39 H -0.04 0.37 -0.15 -0.55 8.46 8.09 2nz3A6 ARG 39 HA -0.15 0.12 0.65 -0.75 4.34 4.20 2nz3A6 ARG 39 HB2 -0.00 -0.23 0.05 -0.04 1.90 1.68 2nz3A6 ARG 39 HB3 -0.10 0.08 0.00 -0.04 1.80 1.74 2nz3A6 ARG 39 HG2 0.06 0.12 -0.16 -0.04 1.67 1.65 2nz3A6 ARG 39 HG3 0.10 -0.15 -0.14 -0.04 1.67 1.44 2nz3A6 ARG 39 HD2 0.06 0.08 -0.03 -0.04 3.22 3.28 2nz3A6 ARG 39 HD3 0.19 -0.01 -0.05 -0.04 3.22 3.31 2nz3A6 ASN 40 H -0.34 0.27 0.06 -0.55 8.53 7.97 2nz3A6 ASN 40 HA -1.01 0.28 0.56 -0.75 4.76 3.83 2nz3A6 ASN 40 HB2 -0.04 0.03 0.01 -0.04 2.88 2.84 2nz3A6 ASN 40 HB3 -0.13 0.04 -0.38 -0.04 2.79 2.28 2nz3A6 ASN 40 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.97 2nz3A6 ASN 40 HD22 -0.05 -0.02 -0.01 -0.04 7.74 7.62