============================================================================= 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 -5.135 14.253 -5.655 -99.200 -91.000 HIS 13 0.900 -0.322 6.645 1.947 -99.200 -91.000 HIS 19 0.900 -0.114 -5.108 -7.487 -99.200 -91.000 TYR 25 0.840 6.038 -9.797 -2.170 -99.200 -91.000 TYR 29 0.840 10.655 -0.330 1.882 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nz3A10 ALA 1 HA 0.02 -0.05 0.16 -0.75 4.34 3.71 2nz3A10 ALA 1 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 2nz3A10 THR 2 H -0.03 0.10 0.04 -0.55 8.28 7.85 2nz3A10 THR 2 HA -0.34 0.00 0.22 -0.75 4.39 3.52 2nz3A10 THR 2 HB -0.08 0.20 0.07 -0.04 4.32 4.47 2nz3A10 THR 2 HG23 -0.03 -0.01 0.02 -0.04 1.22 1.16 2nz3A10 CYS 3 H -0.33 -0.09 -0.59 -0.55 8.50 6.95 2nz3A10 CYS 3 HA -0.12 0.02 0.31 -0.75 4.58 4.04 2nz3A10 CYS 3 HB2 -0.06 -0.06 -0.01 -0.04 2.97 2.80 2nz3A10 CYS 3 HB3 -0.03 0.05 -0.12 -0.04 2.97 2.83 2nz3A10 ASP 4 H -0.06 0.05 0.18 -0.55 8.40 8.01 2nz3A10 ASP 4 HA -0.00 -0.09 0.46 -0.75 4.63 4.25 2nz3A10 ASP 4 HB2 0.01 0.11 -0.03 -0.04 2.71 2.76 2nz3A10 ASP 4 HB3 0.06 0.19 0.26 -0.04 2.70 3.17 2nz3A10 LEU 5 H 0.02 0.02 0.11 -0.55 8.37 7.98 2nz3A10 LEU 5 HA 0.11 0.20 0.63 -0.75 4.35 4.53 2nz3A10 LEU 5 HB2 0.05 -0.19 0.10 -0.04 1.64 1.56 2nz3A10 LEU 5 HB3 0.03 0.09 0.04 -0.04 1.64 1.76 2nz3A10 LEU 5 HG 0.01 -0.03 0.08 -0.04 1.64 1.67 2nz3A10 LEU 5 HD13 0.04 0.02 -0.20 -0.04 0.93 0.74 2nz3A10 LEU 5 HD23 0.01 0.01 -0.00 -0.04 0.89 0.86 2nz3A10 ALA 6 H 0.08 0.10 -0.05 -0.55 8.40 7.99 2nz3A10 ALA 6 HA 0.14 0.14 0.48 -0.75 4.34 4.35 2nz3A10 ALA 6 HB3 0.36 -0.05 -0.23 -0.04 1.41 1.45 2nz3A10 SER 7 H 0.04 0.13 -0.19 -0.55 8.46 7.89 2nz3A10 SER 7 HA -0.05 0.12 0.35 -0.75 4.49 4.15 2nz3A10 SER 7 HB2 -0.08 0.40 0.25 -0.04 3.95 4.48 2nz3A10 SER 7 HB3 -0.33 -0.21 0.05 -0.04 3.93 3.39 2nz3A10 ILE 8 H -0.45 0.20 0.10 -0.55 8.25 7.56 2nz3A10 ILE 8 HA -0.13 0.16 0.51 -0.75 4.18 3.97 2nz3A10 ILE 8 HB -0.15 0.05 0.05 -0.04 1.89 1.80 2nz3A10 ILE 8 HG12 -0.73 -0.02 0.12 -0.04 1.49 0.83 2nz3A10 ILE 8 HG13 -0.87 -0.04 0.04 -0.04 1.21 0.30 2nz3A10 ILE 8 HG23 -0.14 0.03 0.05 -0.04 0.93 0.82 2nz3A10 ILE 8 HD13 -0.16 0.03 0.01 -0.04 0.88 0.72 2nz3A10 PHE 9 H -0.94 0.09 -0.13 -0.55 8.34 6.81 2nz3A10 PHE 9 HA -0.01 0.21 0.76 -0.75 4.62 4.83 2nz3A10 PHE 9 HB2 -0.00 0.03 0.17 -0.04 3.15 3.31 2nz3A10 PHE 9 HB3 -0.00 0.07 0.05 -0.04 3.06 3.13 2nz3A10 PHE 9 HD2 0.01 0.01 -0.08 -0.04 7.28 7.18 2nz3A10 PHE 9 HE2 0.01 0.05 -0.03 -0.04 7.38 7.36 2nz3A10 PHE 9 HZ 0.00 0.06 -0.02 -0.04 7.32 7.32 2nz3A10 ASN 10 H 0.04 0.50 -0.68 -0.55 8.53 7.85 2nz3A10 ASN 10 HA 0.16 0.06 0.34 -0.75 4.76 4.57 2nz3A10 ASN 10 HB2 0.05 0.09 0.09 -0.04 2.88 3.08 2nz3A10 ASN 10 HB3 0.04 0.06 0.04 -0.04 2.79 2.89 2nz3A10 ASN 10 HD21 0.09 -0.15 0.04 -0.04 7.03 6.97 2nz3A10 ASN 10 HD22 0.13 0.08 -0.01 -0.04 7.74 7.91 2nz3A10 VAL 11 H 0.04 0.10 -0.45 -0.55 8.24 7.38 2nz3A10 VAL 11 HA -0.24 0.05 0.37 -0.75 4.13 3.55 2nz3A10 VAL 11 HB -0.06 -0.09 0.19 -0.04 2.12 2.12 2nz3A10 VAL 11 HG13 -0.03 0.04 0.04 -0.04 0.97 0.98 2nz3A10 VAL 11 HG23 0.03 0.02 -0.09 -0.04 0.95 0.87 2nz3A10 ASN 12 H 0.04 0.28 -1.10 -0.55 8.53 7.20 2nz3A10 ASN 12 HA -0.01 -0.01 0.47 -0.75 4.76 4.47 2nz3A10 ASN 12 HB2 0.03 -0.03 0.18 -0.04 2.88 3.02 2nz3A10 ASN 12 HB3 0.02 -0.01 0.07 -0.04 2.79 2.82 2nz3A10 ASN 12 HD21 0.06 -0.13 0.09 -0.04 7.03 7.00 2nz3A10 ASN 12 HD22 0.10 0.16 -0.17 -0.04 7.74 7.79 2nz3A10 HIS 13 H -0.14 0.29 -0.37 -0.55 8.41 7.65 2nz3A10 HIS 13 HA -0.00 -0.01 0.38 -0.75 4.63 4.24 2nz3A10 HIS 13 HB2 0.01 -0.18 0.04 -0.04 3.26 3.10 2nz3A10 HIS 13 HB3 0.01 0.59 0.12 -0.04 3.20 3.88 2nz3A10 HIS 13 HD2 0.03 0.29 -0.22 -0.04 6.97 7.02 2nz3A10 HIS 13 HE1 0.02 -0.05 -0.05 -0.04 7.75 7.63 2nz3A10 ALA 14 H -0.49 0.16 0.04 -0.55 8.40 7.56 2nz3A10 ALA 14 HA -0.02 0.15 0.59 -0.75 4.34 4.31 2nz3A10 ALA 14 HB3 -0.16 0.03 0.09 -0.04 1.41 1.32 2nz3A10 LEU 15 H -0.08 0.31 0.12 -0.55 8.37 8.17 2nz3A10 LEU 15 HA -0.00 0.12 0.45 -0.75 4.35 4.16 2nz3A10 LEU 15 HB2 -0.03 0.08 0.17 -0.04 1.64 1.82 2nz3A10 LEU 15 HB3 -0.02 -0.04 0.11 -0.04 1.64 1.66 2nz3A10 LEU 15 HG 0.01 0.01 0.03 -0.04 1.64 1.65 2nz3A10 LEU 15 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 2nz3A10 LEU 15 HD23 0.02 0.01 -0.26 -0.04 0.89 0.63 2nz3A10 CYS 16 H -0.01 0.11 -0.18 -0.55 8.50 7.87 2nz3A10 CYS 16 HA -0.00 0.10 0.33 -0.75 4.58 4.25 2nz3A10 CYS 16 HB2 -0.04 0.04 -0.07 -0.04 2.97 2.86 2nz3A10 CYS 16 HB3 -0.03 0.05 0.05 -0.04 2.97 3.00 2nz3A10 ALA 17 H 0.03 0.31 -0.35 -0.55 8.40 7.84 2nz3A10 ALA 17 HA 0.05 -0.10 0.29 -0.75 4.34 3.82 2nz3A10 ALA 17 HB3 0.06 0.05 0.16 -0.04 1.41 1.64 2nz3A10 ALA 18 H 0.03 0.46 -0.27 -0.55 8.40 8.07 2nz3A10 ALA 18 HA 0.03 0.03 0.39 -0.75 4.34 4.05 2nz3A10 ALA 18 HB3 0.02 0.07 0.13 -0.04 1.41 1.59 2nz3A10 HIS 19 H 0.11 0.50 -0.22 -0.55 8.41 8.26 2nz3A10 HIS 19 HA -0.01 0.03 0.38 -0.75 4.63 4.26 2nz3A10 HIS 19 HB2 -0.02 0.01 0.10 -0.04 3.26 3.31 2nz3A10 HIS 19 HB3 -0.03 0.13 0.12 -0.04 3.20 3.38 2nz3A10 HIS 19 HD2 -0.03 -0.02 -0.01 -0.04 6.97 6.87 2nz3A10 HIS 19 HE1 -0.06 0.00 -0.04 -0.04 7.75 7.61 2nz3A10 CYS 20 H 0.11 0.42 -0.25 -0.55 8.50 8.23 2nz3A10 CYS 20 HA 0.04 0.00 0.41 -0.75 4.58 4.28 2nz3A10 CYS 20 HB2 0.08 0.13 0.13 -0.04 2.97 3.26 2nz3A10 CYS 20 HB3 0.15 -0.15 -0.02 -0.04 2.97 2.91 2nz3A10 ILE 21 H 0.08 0.68 -0.09 -0.55 8.25 8.37 2nz3A10 ILE 21 HA 0.10 0.53 0.38 -0.75 4.18 4.44 2nz3A10 ILE 21 HB 0.04 0.06 0.15 -0.04 1.89 2.10 2nz3A10 ILE 21 HG12 0.06 0.15 -0.00 -0.04 1.49 1.66 2nz3A10 ILE 21 HG13 0.07 0.16 -0.05 -0.04 1.21 1.34 2nz3A10 ILE 21 HG23 0.04 -0.02 -0.07 -0.04 0.93 0.83 2nz3A10 ILE 21 HD13 0.04 -0.05 -0.04 -0.04 0.88 0.79 2nz3A10 ALA 22 H 0.02 0.49 -0.38 -0.55 8.40 7.98 2nz3A10 ALA 22 HA 0.00 0.01 0.42 -0.75 4.34 4.01 2nz3A10 ALA 22 HB3 -0.08 0.03 0.10 -0.04 1.41 1.43 2nz3A10 ARG 23 H 0.05 0.38 -0.28 -0.55 8.46 8.05 2nz3A10 ARG 23 HA 0.05 0.09 0.59 -0.75 4.34 4.31 2nz3A10 ARG 23 HB2 -0.02 0.01 0.17 -0.04 1.90 2.02 2nz3A10 ARG 23 HB3 0.04 -0.05 0.20 -0.04 1.80 1.95 2nz3A10 ARG 23 HG2 -0.04 0.10 0.04 -0.04 1.67 1.72 2nz3A10 ARG 23 HG3 0.01 -0.10 0.03 -0.04 1.67 1.57 2nz3A10 ARG 23 HD2 0.00 -0.03 0.03 -0.04 3.22 3.19 2nz3A10 ARG 23 HD3 -0.01 0.05 -0.02 -0.04 3.22 3.20 2nz3A10 ARG 24 H 0.09 0.38 -0.86 -0.55 8.46 7.52 2nz3A10 ARG 24 HA 0.07 0.08 0.28 -0.75 4.34 4.01 2nz3A10 ARG 24 HB2 0.09 0.18 0.16 -0.04 1.90 2.28 2nz3A10 ARG 24 HB3 0.02 -0.08 0.19 -0.04 1.80 1.89 2nz3A10 ARG 24 HG2 0.03 -0.01 0.01 -0.04 1.67 1.66 2nz3A10 ARG 24 HG3 0.06 0.02 -0.29 -0.04 1.67 1.41 2nz3A10 ARG 24 HD2 0.02 -0.05 0.00 -0.04 3.22 3.15 2nz3A10 ARG 24 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.15 2nz3A10 TYR 25 H 0.26 0.40 -0.23 -0.55 8.29 8.17 2nz3A10 TYR 25 HA 0.03 0.17 0.78 -0.75 4.56 4.79 2nz3A10 TYR 25 HB2 0.05 0.22 -0.10 -0.04 3.06 3.19 2nz3A10 TYR 25 HB3 0.04 -0.22 -0.01 -0.04 2.98 2.75 2nz3A10 TYR 25 HD2 0.04 0.08 -0.21 -0.04 7.15 7.01 2nz3A10 TYR 25 HE2 0.03 0.08 -0.09 -0.04 6.85 6.83 2nz3A10 ARG 26 H 0.08 0.13 0.10 -0.55 8.46 8.22 2nz3A10 ARG 26 HA 0.06 0.14 0.43 -0.75 4.34 4.22 2nz3A10 ARG 26 HB2 0.03 0.04 0.08 -0.04 1.90 2.01 2nz3A10 ARG 26 HB3 0.10 -0.05 0.06 -0.04 1.80 1.86 2nz3A10 ARG 26 HG2 0.05 0.00 -0.05 -0.04 1.67 1.63 2nz3A10 ARG 26 HG3 0.08 -0.01 -0.22 -0.04 1.67 1.47 2nz3A10 ARG 26 HD2 0.04 0.04 0.11 -0.04 3.22 3.38 2nz3A10 ARG 26 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 2nz3A10 GLY 27 H 0.17 0.05 -0.08 -0.55 8.43 8.03 2nz3A10 GLY 27 HA2 0.10 0.09 0.30 -0.51 4.01 3.99 2nz3A10 GLY 27 HA3 0.09 0.20 0.87 -0.51 4.01 4.66 2nz3A10 GLY 28 H 0.08 0.28 0.16 -0.55 8.43 8.40 2nz3A10 GLY 28 HA2 -0.05 0.26 0.73 -0.51 4.01 4.44 2nz3A10 GLY 28 HA3 -0.04 -0.03 0.00 -0.51 4.01 3.44 2nz3A10 TYR 29 H -0.47 0.40 -0.03 -0.55 8.29 7.64 2nz3A10 TYR 29 HA 0.02 0.17 0.80 -0.75 4.56 4.79 2nz3A10 TYR 29 HB2 0.01 0.08 -0.03 -0.04 3.06 3.08 2nz3A10 TYR 29 HB3 0.02 0.04 -0.16 -0.04 2.98 2.85 2nz3A10 TYR 29 HD2 0.02 -0.01 -0.29 -0.04 7.15 6.83 2nz3A10 TYR 29 HE2 0.02 -0.05 -0.02 -0.04 6.85 6.76 2nz3A10 CYS 30 H 0.11 0.18 0.07 -0.55 8.50 8.32 2nz3A10 CYS 30 HA 0.01 0.33 0.43 -0.75 4.58 4.59 2nz3A10 CYS 30 HB2 0.02 0.04 -0.05 -0.04 2.97 2.94 2nz3A10 CYS 30 HB3 0.00 0.05 -0.17 -0.04 2.97 2.81 2nz3A10 ASN 31 H 0.02 0.30 0.23 -0.55 8.53 8.53 2nz3A10 ASN 31 HA 0.13 0.22 0.52 -0.75 4.76 4.87 2nz3A10 ASN 31 HB2 0.07 -0.05 0.23 -0.04 2.88 3.09 2nz3A10 ASN 31 HB3 0.07 0.15 0.15 -0.04 2.79 3.12 2nz3A10 ASN 31 HD21 0.02 0.10 0.08 -0.04 7.03 7.19 2nz3A10 ASN 31 HD22 0.01 0.06 0.03 -0.04 7.74 7.80 2nz3A10 SER 32 H 0.04 0.17 0.17 -0.55 8.46 8.29 2nz3A10 SER 32 HA 0.02 0.17 0.45 -0.75 4.49 4.38 2nz3A10 SER 32 HB2 0.02 0.03 0.15 -0.04 3.95 4.11 2nz3A10 SER 32 HB3 0.02 -0.02 0.10 -0.04 3.93 3.98 2nz3A10 LYS 33 H 0.01 0.02 -0.16 -0.55 8.42 7.74 2nz3A10 LYS 33 HA 0.01 0.23 0.58 -0.75 4.32 4.38 2nz3A10 LYS 33 HB2 0.00 -0.07 0.04 -0.04 1.87 1.79 2nz3A10 LYS 33 HB3 -0.00 0.07 0.14 -0.04 1.79 1.96 2nz3A10 LYS 33 HG2 0.01 -0.09 -0.00 -0.04 1.46 1.33 2nz3A10 LYS 33 HG3 0.00 0.04 0.01 -0.04 1.46 1.47 2nz3A10 LYS 33 HD2 0.00 0.03 0.00 -0.04 1.69 1.69 2nz3A10 LYS 33 HD3 0.00 0.06 -0.16 -0.04 1.68 1.55 2nz3A10 LYS 33 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 2nz3A10 LYS 33 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.88 2nz3A10 ALA 34 H 0.01 0.37 -0.94 -0.55 8.40 7.29 2nz3A10 ALA 34 HA 0.01 0.09 0.14 -0.75 4.34 3.83 2nz3A10 ALA 34 HB3 -0.00 0.04 -0.02 -0.04 1.41 1.39 2nz3A10 VAL 35 H -0.00 -0.12 -0.47 -0.55 8.24 7.10 2nz3A10 VAL 35 HA -0.01 0.21 0.58 -0.75 4.13 4.16 2nz3A10 VAL 35 HB -0.03 -0.11 -0.02 -0.04 2.12 1.93 2nz3A10 VAL 35 HG13 -0.04 0.03 -0.16 -0.04 0.97 0.76 2nz3A10 VAL 35 HG23 -0.01 0.05 -0.12 -0.04 0.95 0.82 2nz3A10 CYS 36 H -0.02 0.21 0.07 -0.55 8.50 8.21 2nz3A10 CYS 36 HA -0.05 0.08 0.21 -0.75 4.58 4.06 2nz3A10 CYS 36 HB2 0.02 0.15 0.08 -0.04 2.97 3.18 2nz3A10 CYS 36 HB3 -0.03 -0.01 0.17 -0.04 2.97 3.06 2nz3A10 VAL 37 H -0.22 0.76 0.30 -0.55 8.24 8.53 2nz3A10 VAL 37 HA -0.19 0.09 0.51 -0.75 4.13 3.79 2nz3A10 VAL 37 HB -0.96 0.04 0.27 -0.04 2.12 1.44 2nz3A10 VAL 37 HG13 -0.18 0.01 -0.06 -0.04 0.97 0.71 2nz3A10 VAL 37 HG23 -0.10 0.00 0.04 -0.04 0.95 0.85 2nz3A10 CYS 38 H -0.14 0.45 0.11 -0.55 8.50 8.37 2nz3A10 CYS 38 HA -0.10 0.05 0.59 -0.75 4.58 4.37 2nz3A10 CYS 38 HB2 -0.08 0.01 -0.06 -0.04 2.97 2.79 2nz3A10 CYS 38 HB3 -0.10 0.04 -0.13 -0.04 2.97 2.74 2nz3A10 ARG 39 H 0.05 0.45 0.32 -0.55 8.46 8.73 2nz3A10 ARG 39 HA 0.08 0.08 0.42 -0.75 4.34 4.16 2nz3A10 ARG 39 HB2 0.49 -0.16 0.21 -0.04 1.90 2.39 2nz3A10 ARG 39 HB3 0.37 0.06 0.08 -0.04 1.80 2.26 2nz3A10 ARG 39 HG2 0.27 0.03 0.06 -0.04 1.67 1.98 2nz3A10 ARG 39 HG3 0.22 0.09 0.17 -0.04 1.67 2.10 2nz3A10 ARG 39 HD2 0.20 -0.20 0.08 -0.04 3.22 3.26 2nz3A10 ARG 39 HD3 0.15 0.04 0.05 -0.04 3.22 3.41 2nz3A10 ASN 40 H -0.07 -0.03 -0.08 -0.55 8.53 7.80 2nz3A10 ASN 40 HA -0.44 0.02 0.12 -0.75 4.76 3.71 2nz3A10 ASN 40 HB2 -0.18 -0.07 -0.29 -0.04 2.88 2.30 2nz3A10 ASN 40 HB3 -0.16 0.30 -0.08 -0.04 2.79 2.81 2nz3A10 ASN 40 HD21 -0.33 -0.04 -0.09 -0.04 7.03 6.53 2nz3A10 ASN 40 HD22 -0.26 -0.01 -0.04 -0.04 7.74 7.40