============================================================================= 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 -2.096 10.472 -6.230 -99.200 -91.000 HIS 13 0.900 -0.869 7.650 2.784 -99.200 -91.000 HIS 19 0.900 0.745 -5.083 -7.497 -99.200 -91.000 TYR 25 0.840 5.717 -9.875 -2.660 -99.200 -91.000 TYR 29 0.840 10.722 0.091 2.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nz3A5 ALA 1 HA 0.04 -0.04 0.19 -0.75 4.34 3.77 2nz3A5 ALA 1 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 2nz3A5 THR 2 H -0.07 0.16 0.05 -0.55 8.28 7.88 2nz3A5 THR 2 HA -0.34 0.05 0.36 -0.75 4.39 3.70 2nz3A5 THR 2 HB -0.06 0.17 0.30 -0.04 4.32 4.68 2nz3A5 THR 2 HG23 -0.10 -0.01 -0.09 -0.04 1.22 0.98 2nz3A5 CYS 3 H -0.05 0.72 -0.20 -0.55 8.50 8.42 2nz3A5 CYS 3 HA -0.01 0.07 0.27 -0.75 4.58 4.15 2nz3A5 CYS 3 HB2 0.05 0.26 -0.17 -0.04 2.97 3.06 2nz3A5 CYS 3 HB3 0.04 -0.12 0.16 -0.04 2.97 3.01 2nz3A5 ASP 4 H -0.03 0.16 -0.05 -0.55 8.40 7.93 2nz3A5 ASP 4 HA -0.00 0.08 0.31 -0.75 4.63 4.27 2nz3A5 ASP 4 HB2 -0.02 0.00 0.06 -0.04 2.71 2.71 2nz3A5 ASP 4 HB3 -0.01 0.03 0.15 -0.04 2.70 2.83 2nz3A5 LEU 5 H 0.03 0.60 -0.68 -0.55 8.37 7.78 2nz3A5 LEU 5 HA 0.02 0.22 0.52 -0.75 4.35 4.35 2nz3A5 LEU 5 HB2 0.02 0.29 -0.18 -0.04 1.64 1.73 2nz3A5 LEU 5 HB3 0.06 -0.17 0.12 -0.04 1.64 1.61 2nz3A5 LEU 5 HG 0.04 -0.03 -0.08 -0.04 1.64 1.54 2nz3A5 LEU 5 HD13 0.01 0.02 -0.08 -0.04 0.93 0.84 2nz3A5 LEU 5 HD23 0.02 -0.03 0.02 -0.04 0.89 0.85 2nz3A5 ALA 6 H 0.12 0.13 0.04 -0.55 8.40 8.14 2nz3A5 ALA 6 HA 0.02 0.21 0.62 -0.75 4.34 4.43 2nz3A5 ALA 6 HB3 0.19 0.01 0.19 -0.04 1.41 1.75 2nz3A5 SER 7 H 0.01 0.67 0.14 -0.55 8.46 8.73 2nz3A5 SER 7 HA 0.04 0.07 0.21 -0.75 4.49 4.06 2nz3A5 SER 7 HB2 -0.02 -0.02 0.03 -0.04 3.95 3.90 2nz3A5 SER 7 HB3 -0.00 0.04 0.04 -0.04 3.93 3.96 2nz3A5 ILE 8 H -0.15 0.03 -0.57 -0.55 8.25 7.01 2nz3A5 ILE 8 HA -0.11 0.10 0.35 -0.75 4.18 3.76 2nz3A5 ILE 8 HB -0.37 0.05 0.03 -0.04 1.89 1.56 2nz3A5 ILE 8 HG12 -0.50 -0.12 -0.04 -0.04 1.49 0.80 2nz3A5 ILE 8 HG13 -1.79 -0.00 -0.04 -0.04 1.21 -0.66 2nz3A5 ILE 8 HG23 -0.17 0.01 0.03 -0.04 0.93 0.75 2nz3A5 ILE 8 HD13 -0.71 0.01 -0.00 -0.04 0.88 0.14 2nz3A5 PHE 9 H 0.03 0.27 -0.15 -0.55 8.34 7.94 2nz3A5 PHE 9 HA 0.03 0.24 0.57 -0.75 4.62 4.70 2nz3A5 PHE 9 HB2 0.02 -0.05 0.12 -0.04 3.15 3.21 2nz3A5 PHE 9 HB3 0.01 0.15 -0.05 -0.04 3.06 3.14 2nz3A5 PHE 9 HD2 0.02 0.02 -0.08 -0.04 7.28 7.19 2nz3A5 PHE 9 HE2 0.01 -0.01 0.05 -0.04 7.38 7.38 2nz3A5 PHE 9 HZ 0.00 0.03 0.01 -0.04 7.32 7.33 2nz3A5 ASN 10 H 0.27 0.17 0.04 -0.55 8.53 8.47 2nz3A5 ASN 10 HA 0.17 -0.06 0.07 -0.75 4.76 4.18 2nz3A5 ASN 10 HB2 0.21 0.06 -0.31 -0.04 2.88 2.81 2nz3A5 ASN 10 HB3 0.07 0.27 0.15 -0.04 2.79 3.24 2nz3A5 ASN 10 HD21 -0.08 0.19 -0.49 -0.04 7.03 6.61 2nz3A5 ASN 10 HD22 -0.02 -0.04 -0.13 -0.04 7.74 7.50 2nz3A5 VAL 11 H 0.58 0.18 -0.13 -0.55 8.24 8.33 2nz3A5 VAL 11 HA -0.39 0.05 0.30 -0.75 4.13 3.34 2nz3A5 VAL 11 HB 0.07 -0.08 0.05 -0.04 2.12 2.13 2nz3A5 VAL 11 HG13 0.03 0.02 0.01 -0.04 0.97 0.99 2nz3A5 VAL 11 HG23 -0.07 -0.01 0.17 -0.04 0.95 1.00 2nz3A5 ASN 12 H -0.02 0.48 -0.91 -0.55 8.53 7.53 2nz3A5 ASN 12 HA -0.10 0.22 0.35 -0.75 4.76 4.47 2nz3A5 ASN 12 HB2 -0.32 0.04 -0.10 -0.04 2.88 2.45 2nz3A5 ASN 12 HB3 -0.21 -0.11 0.24 -0.04 2.79 2.67 2nz3A5 ASN 12 HD21 -0.19 0.14 0.19 -0.04 7.03 7.13 2nz3A5 ASN 12 HD22 -0.14 0.03 0.05 -0.04 7.74 7.64 2nz3A5 HIS 13 H 0.00 0.24 -1.36 -0.55 8.41 6.75 2nz3A5 HIS 13 HA -0.03 -0.10 0.26 -0.75 4.63 4.00 2nz3A5 HIS 13 HB2 0.00 -0.13 0.02 -0.04 3.26 3.11 2nz3A5 HIS 13 HB3 -0.00 0.25 -0.01 -0.04 3.20 3.40 2nz3A5 HIS 13 HD2 0.01 -0.11 0.08 -0.04 6.97 6.90 2nz3A5 HIS 13 HE1 0.02 -0.05 -0.07 -0.04 7.75 7.61 2nz3A5 ALA 14 H -0.11 -0.17 -0.32 -0.55 8.40 7.26 2nz3A5 ALA 14 HA -0.05 0.13 0.56 -0.75 4.34 4.23 2nz3A5 ALA 14 HB3 -0.17 0.10 -0.06 -0.04 1.41 1.24 2nz3A5 LEU 15 H -0.12 0.14 0.09 -0.55 8.37 7.92 2nz3A5 LEU 15 HA -0.05 0.15 0.44 -0.75 4.35 4.14 2nz3A5 LEU 15 HB2 -0.11 0.06 0.11 -0.04 1.64 1.67 2nz3A5 LEU 15 HB3 -0.14 0.04 0.14 -0.04 1.64 1.63 2nz3A5 LEU 15 HG -0.05 -0.00 -0.17 -0.04 1.64 1.38 2nz3A5 LEU 15 HD13 -0.03 0.01 0.04 -0.04 0.93 0.90 2nz3A5 LEU 15 HD23 -0.11 0.01 -0.03 -0.04 0.89 0.72 2nz3A5 CYS 16 H -0.07 0.05 -0.05 -0.55 8.50 7.88 2nz3A5 CYS 16 HA -0.06 0.13 0.38 -0.75 4.58 4.27 2nz3A5 CYS 16 HB2 -0.06 0.08 0.13 -0.04 2.97 3.08 2nz3A5 CYS 16 HB3 -0.03 -0.07 0.05 -0.04 2.97 2.87 2nz3A5 ALA 17 H -0.01 0.09 -0.32 -0.55 8.40 7.61 2nz3A5 ALA 17 HA 0.02 -0.08 0.41 -0.75 4.34 3.93 2nz3A5 ALA 17 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 2nz3A5 ALA 18 H 0.00 0.51 -0.29 -0.55 8.40 8.08 2nz3A5 ALA 18 HA 0.02 0.03 0.33 -0.75 4.34 3.97 2nz3A5 ALA 18 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 2nz3A5 HIS 19 H 0.10 0.40 -0.27 -0.55 8.41 8.09 2nz3A5 HIS 19 HA -0.00 0.05 0.36 -0.75 4.63 4.29 2nz3A5 HIS 19 HB2 -0.03 0.02 0.11 -0.04 3.26 3.33 2nz3A5 HIS 19 HB3 -0.03 0.08 0.11 -0.04 3.20 3.31 2nz3A5 HIS 19 HD2 -0.02 -0.01 0.00 -0.04 6.97 6.89 2nz3A5 HIS 19 HE1 -0.01 0.03 -0.07 -0.04 7.75 7.65 2nz3A5 CYS 20 H 0.13 0.20 -0.23 -0.55 8.50 8.05 2nz3A5 CYS 20 HA 0.18 0.07 0.32 -0.75 4.58 4.39 2nz3A5 CYS 20 HB2 0.08 -0.03 0.13 -0.04 2.97 3.11 2nz3A5 CYS 20 HB3 -0.06 -0.05 -0.01 -0.04 2.97 2.81 2nz3A5 ILE 21 H 0.09 0.74 -0.03 -0.55 8.25 8.49 2nz3A5 ILE 21 HA 0.10 0.32 0.34 -0.75 4.18 4.18 2nz3A5 ILE 21 HB 0.04 0.04 0.06 -0.04 1.89 1.99 2nz3A5 ILE 21 HG12 0.06 0.08 -0.09 -0.04 1.49 1.49 2nz3A5 ILE 21 HG13 0.04 -0.05 -0.14 -0.04 1.21 1.01 2nz3A5 ILE 21 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.83 2nz3A5 ILE 21 HD13 0.06 -0.02 -0.20 -0.04 0.88 0.69 2nz3A5 ALA 22 H 0.05 0.47 -0.39 -0.55 8.40 7.97 2nz3A5 ALA 22 HA 0.00 -0.03 0.38 -0.75 4.34 3.95 2nz3A5 ALA 22 HB3 -0.04 0.04 0.10 -0.04 1.41 1.46 2nz3A5 ARG 23 H 0.11 0.37 -0.49 -0.55 8.46 7.90 2nz3A5 ARG 23 HA 0.02 0.13 0.86 -0.75 4.34 4.59 2nz3A5 ARG 23 HB2 0.28 0.05 0.11 -0.04 1.90 2.29 2nz3A5 ARG 23 HB3 0.14 -0.06 0.18 -0.04 1.80 2.02 2nz3A5 ARG 23 HG2 0.01 0.02 -0.08 -0.04 1.67 1.58 2nz3A5 ARG 23 HG3 -0.02 0.02 -0.11 -0.04 1.67 1.53 2nz3A5 ARG 23 HD2 0.11 -0.01 0.00 -0.04 3.22 3.29 2nz3A5 ARG 23 HD3 0.07 -0.02 0.02 -0.04 3.22 3.25 2nz3A5 ARG 24 H 0.03 0.40 -0.50 -0.55 8.46 7.83 2nz3A5 ARG 24 HA -0.01 0.04 0.31 -0.75 4.34 3.92 2nz3A5 ARG 24 HB2 -0.31 0.21 0.37 -0.04 1.90 2.13 2nz3A5 ARG 24 HB3 -0.12 -0.04 0.20 -0.04 1.80 1.80 2nz3A5 ARG 24 HG2 -0.08 -0.03 -0.37 -0.04 1.67 1.15 2nz3A5 ARG 24 HG3 -0.11 -0.04 -0.04 -0.04 1.67 1.44 2nz3A5 ARG 24 HD2 -0.05 -0.03 0.02 -0.04 3.22 3.13 2nz3A5 ARG 24 HD3 -0.03 0.07 0.03 -0.04 3.22 3.25 2nz3A5 TYR 25 H -0.28 0.08 0.19 -0.55 8.29 7.73 2nz3A5 TYR 25 HA 0.02 0.03 0.30 -0.75 4.56 4.16 2nz3A5 TYR 25 HB2 0.04 0.14 -0.29 -0.04 3.06 2.91 2nz3A5 TYR 25 HB3 0.04 -0.24 0.09 -0.04 2.98 2.83 2nz3A5 TYR 25 HD2 0.04 0.09 -0.18 -0.04 7.15 7.06 2nz3A5 TYR 25 HE2 0.03 -0.05 0.07 -0.04 6.85 6.87 2nz3A5 ARG 26 H 0.24 0.11 0.09 -0.55 8.46 8.34 2nz3A5 ARG 26 HA 0.08 0.22 0.63 -0.75 4.34 4.52 2nz3A5 ARG 26 HB2 0.08 0.02 -0.20 -0.04 1.90 1.75 2nz3A5 ARG 26 HB3 0.09 -0.01 -0.02 -0.04 1.80 1.82 2nz3A5 ARG 26 HG2 0.03 -0.02 0.00 -0.04 1.67 1.63 2nz3A5 ARG 26 HG3 0.05 -0.02 0.11 -0.04 1.67 1.76 2nz3A5 ARG 26 HD2 0.02 -0.03 0.01 -0.04 3.22 3.18 2nz3A5 ARG 26 HD3 0.04 0.06 0.07 -0.04 3.22 3.35 2nz3A5 GLY 27 H 0.15 0.19 -0.05 -0.55 8.43 8.17 2nz3A5 GLY 27 HA2 0.06 0.02 0.37 -0.51 4.01 3.95 2nz3A5 GLY 27 HA3 0.06 0.07 0.49 -0.51 4.01 4.12 2nz3A5 GLY 28 H 0.05 0.18 0.17 -0.55 8.43 8.28 2nz3A5 GLY 28 HA2 0.03 0.40 0.81 -0.51 4.01 4.74 2nz3A5 GLY 28 HA3 -0.04 -0.11 -0.18 -0.51 4.01 3.17 2nz3A5 TYR 29 H -0.24 0.46 0.13 -0.55 8.29 8.09 2nz3A5 TYR 29 HA 0.01 0.19 0.92 -0.75 4.56 4.93 2nz3A5 TYR 29 HB2 0.01 0.11 -0.01 -0.04 3.06 3.13 2nz3A5 TYR 29 HB3 0.01 0.05 -0.09 -0.04 2.98 2.91 2nz3A5 TYR 29 HD2 0.00 0.07 -0.19 -0.04 7.15 6.99 2nz3A5 TYR 29 HE2 -0.00 -0.02 -0.04 -0.04 6.85 6.75 2nz3A5 CYS 30 H 0.09 0.22 0.06 -0.55 8.50 8.32 2nz3A5 CYS 30 HA -0.06 0.08 -0.03 -0.75 4.58 3.82 2nz3A5 CYS 30 HB2 0.02 0.21 0.07 -0.04 2.97 3.24 2nz3A5 CYS 30 HB3 -0.00 -0.04 -0.20 -0.04 2.97 2.68 2nz3A5 ASN 31 H -0.08 0.64 0.21 -0.55 8.53 8.75 2nz3A5 ASN 31 HA 0.11 0.20 0.45 -0.75 4.76 4.77 2nz3A5 ASN 31 HB2 0.02 -0.15 0.25 -0.04 2.88 2.95 2nz3A5 ASN 31 HB3 -0.09 0.14 0.16 -0.04 2.79 2.95 2nz3A5 ASN 31 HD21 -0.06 0.08 0.04 -0.04 7.03 7.05 2nz3A5 ASN 31 HD22 -0.04 -0.00 -0.01 -0.04 7.74 7.65 2nz3A5 SER 32 H 0.03 0.16 0.16 -0.55 8.46 8.27 2nz3A5 SER 32 HA 0.02 0.19 0.45 -0.75 4.49 4.39 2nz3A5 SER 32 HB2 0.01 -0.03 0.10 -0.04 3.95 3.99 2nz3A5 SER 32 HB3 0.01 0.06 0.08 -0.04 3.93 4.05 2nz3A5 LYS 33 H -0.00 0.03 -0.17 -0.55 8.42 7.72 2nz3A5 LYS 33 HA -0.00 0.24 0.56 -0.75 4.32 4.37 2nz3A5 LYS 33 HB2 -0.01 -0.08 0.02 -0.04 1.87 1.76 2nz3A5 LYS 33 HB3 -0.01 0.07 0.13 -0.04 1.79 1.94 2nz3A5 LYS 33 HG2 -0.00 -0.08 0.02 -0.04 1.46 1.35 2nz3A5 LYS 33 HG3 -0.01 0.04 0.01 -0.04 1.46 1.46 2nz3A5 LYS 33 HD2 -0.00 0.05 -0.02 -0.04 1.69 1.67 2nz3A5 LYS 33 HD3 0.00 0.03 -0.29 -0.04 1.68 1.38 2nz3A5 LYS 33 HE2 0.00 -0.04 -0.04 -0.04 2.99 2.87 2nz3A5 LYS 33 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 2nz3A5 ALA 34 H 0.00 0.39 -1.02 -0.55 8.40 7.23 2nz3A5 ALA 34 HA -0.00 0.17 0.08 -0.75 4.34 3.83 2nz3A5 ALA 34 HB3 -0.00 0.03 -0.28 -0.04 1.41 1.12 2nz3A5 VAL 35 H -0.02 -0.05 -0.67 -0.55 8.24 6.94 2nz3A5 VAL 35 HA -0.02 0.09 0.54 -0.75 4.13 3.99 2nz3A5 VAL 35 HB -0.06 -0.08 -0.02 -0.04 2.12 1.93 2nz3A5 VAL 35 HG13 -0.05 0.03 -0.18 -0.04 0.97 0.73 2nz3A5 VAL 35 HG23 -0.02 0.03 -0.13 -0.04 0.95 0.79 2nz3A5 CYS 36 H -0.04 0.15 0.09 -0.55 8.50 8.14 2nz3A5 CYS 36 HA -0.11 0.13 0.03 -0.75 4.58 3.88 2nz3A5 CYS 36 HB2 -0.02 0.06 -0.04 -0.04 2.97 2.93 2nz3A5 CYS 36 HB3 -0.05 -0.02 0.11 -0.04 2.97 2.97 2nz3A5 VAL 37 H -0.37 0.85 0.22 -0.55 8.24 8.38 2nz3A5 VAL 37 HA -0.19 0.10 0.72 -0.75 4.13 4.00 2nz3A5 VAL 37 HB -0.93 0.01 0.23 -0.04 2.12 1.39 2nz3A5 VAL 37 HG13 -0.17 0.03 -0.11 -0.04 0.97 0.68 2nz3A5 VAL 37 HG23 -0.26 0.04 0.01 -0.04 0.95 0.70 2nz3A5 CYS 38 H -0.15 0.23 0.09 -0.55 8.50 8.13 2nz3A5 CYS 38 HA -0.08 0.11 0.42 -0.75 4.58 4.28 2nz3A5 CYS 38 HB2 -0.12 0.02 -0.09 -0.04 2.97 2.74 2nz3A5 CYS 38 HB3 -0.16 0.03 0.10 -0.04 2.97 2.89 2nz3A5 ARG 39 H -0.05 0.84 0.30 -0.55 8.46 8.99 2nz3A5 ARG 39 HA -0.06 0.13 0.53 -0.75 4.34 4.18 2nz3A5 ARG 39 HB2 0.05 -0.01 0.12 -0.04 1.90 2.02 2nz3A5 ARG 39 HB3 0.07 -0.01 0.20 -0.04 1.80 2.01 2nz3A5 ARG 39 HG2 0.14 -0.02 0.02 -0.04 1.67 1.77 2nz3A5 ARG 39 HG3 0.16 0.02 -0.07 -0.04 1.67 1.74 2nz3A5 ARG 39 HD2 0.38 -0.03 -0.06 -0.04 3.22 3.47 2nz3A5 ARG 39 HD3 0.18 0.24 -0.13 -0.04 3.22 3.47 2nz3A5 ASN 40 H -0.31 -0.00 -0.83 -0.55 8.53 6.84 2nz3A5 ASN 40 HA -1.81 0.15 0.15 -0.75 4.76 2.49 2nz3A5 ASN 40 HB2 -0.13 0.07 -0.01 -0.04 2.88 2.77 2nz3A5 ASN 40 HB3 -0.21 -0.06 -0.06 -0.04 2.79 2.42 2nz3A5 ASN 40 HD21 -0.30 -0.01 -0.03 -0.04 7.03 6.65 2nz3A5 ASN 40 HD22 -0.46 0.01 -0.07 -0.04 7.74 7.18