============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 17 0.840 -2.955 -11.500 -5.274 -99.200 -91.000 HIS 20 0.900 -1.208 -16.423 -6.129 -99.200 -91.000 PHE 23 1.000 2.773 -10.868 -8.664 -99.200 -91.000 HIS 41 0.900 -10.209 -13.800 5.066 -99.200 -91.000 TYR 44 0.840 -11.855 -10.830 -3.581 -99.200 -91.000 TRP 69 1.040 0.456 -7.561 -11.209 -99.200 -91.000 TRP6 69 1.020 -0.123 -7.863 -8.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zzvA12 ALA 1 HA -0.06 -0.20 -0.11 -0.75 4.34 3.21 1zzvA12 ALA 1 HB3 -0.10 0.01 -0.10 -0.04 1.41 1.18 1zzvA12 GLN 2 H 0.06 0.51 0.06 -0.55 8.47 8.54 1zzvA12 GLN 2 HA 0.07 0.29 1.00 -0.75 4.36 4.96 1zzvA12 GLN 2 HB2 0.12 -0.60 0.31 -0.04 2.15 1.94 1zzvA12 GLN 2 HB3 0.12 0.10 0.16 -0.04 2.02 2.36 1zzvA12 GLN 2 HG2 0.03 -0.03 -0.20 -0.04 2.40 2.16 1zzvA12 GLN 2 HG3 0.05 -0.02 -0.14 -0.04 2.39 2.23 1zzvA12 GLN 2 HE21 0.09 0.00 0.01 -0.04 6.97 7.04 1zzvA12 GLN 2 HE22 0.05 -0.04 -0.07 -0.04 7.69 7.60 1zzvA12 VAL 3 H 0.13 0.17 0.18 -0.55 8.24 8.17 1zzvA12 VAL 3 HA 0.17 0.17 0.74 -0.75 4.13 4.46 1zzvA12 VAL 3 HB 0.16 0.04 -0.06 -0.04 2.12 2.21 1zzvA12 VAL 3 HG13 0.30 -0.00 -0.20 -0.04 0.97 1.03 1zzvA12 VAL 3 HG23 0.17 0.05 -0.07 -0.04 0.95 1.06 1zzvA12 ASN 4 H 0.13 0.22 0.02 -0.55 8.53 8.36 1zzvA12 ASN 4 HA 0.20 0.15 0.86 -0.75 4.76 5.23 1zzvA12 ASN 4 HB2 -0.01 0.02 0.06 -0.04 2.88 2.90 1zzvA12 ASN 4 HB3 0.12 0.03 -0.03 -0.04 2.79 2.88 1zzvA12 ASN 4 HD21 0.02 0.01 0.03 -0.04 7.03 7.04 1zzvA12 ASN 4 HD22 0.03 -0.00 0.04 -0.04 7.74 7.77 1zzvA12 ILE 5 H 0.07 0.42 0.19 -0.55 8.25 8.39 1zzvA12 ILE 5 HA 0.03 0.20 0.95 -0.75 4.18 4.61 1zzvA12 ILE 5 HB 0.03 -0.12 0.06 -0.04 1.89 1.83 1zzvA12 ILE 5 HG12 0.08 0.09 -0.23 -0.04 1.49 1.39 1zzvA12 ILE 5 HG13 0.10 -0.11 -0.33 -0.04 1.21 0.83 1zzvA12 ILE 5 HG23 0.02 0.03 -0.02 -0.04 0.93 0.92 1zzvA12 ILE 5 HD13 0.06 -0.01 -0.11 -0.04 0.88 0.77 1zzvA12 ALA 6 H 0.01 0.31 0.15 -0.55 8.40 8.32 1zzvA12 ALA 6 HA -0.00 0.17 0.58 -0.75 4.34 4.33 1zzvA12 ALA 6 HB3 -0.01 0.02 -0.11 -0.04 1.41 1.27 1zzvA12 PRO 7 HA -0.00 -0.03 0.32 -0.51 4.44 4.22 1zzvA12 PRO 7 HB2 -0.00 -0.01 0.07 -0.04 2.28 2.30 1zzvA12 PRO 7 HB3 -0.00 -0.02 0.05 -0.04 2.02 2.01 1zzvA12 PRO 7 HG2 -0.00 0.00 0.10 -0.04 2.03 2.09 1zzvA12 PRO 7 HG3 -0.00 0.05 0.15 -0.04 2.03 2.19 1zzvA12 PRO 7 HD2 -0.00 0.03 0.19 -0.04 3.68 3.86 1zzvA12 PRO 7 HD3 -0.00 0.43 0.27 -0.04 3.65 4.31 1zzvA12 GLY 8 H 0.00 0.13 0.13 -0.55 8.43 8.15 1zzvA12 GLY 8 HA2 0.01 -0.02 0.42 -0.51 4.01 3.91 1zzvA12 GLY 8 HA3 0.01 0.18 0.41 -0.51 4.01 4.10 1zzvA12 SER 9 H 0.01 0.14 0.19 -0.55 8.46 8.25 1zzvA12 SER 9 HA 0.01 0.29 0.76 -0.75 4.49 4.79 1zzvA12 SER 9 HB2 0.01 -0.02 0.22 -0.04 3.95 4.12 1zzvA12 SER 9 HB3 0.01 0.07 0.21 -0.04 3.93 4.18 1zzvA12 LEU 10 H 0.01 0.58 -0.01 -0.55 8.37 8.41 1zzvA12 LEU 10 HA 0.01 0.13 0.38 -0.75 4.35 4.12 1zzvA12 LEU 10 HB2 -0.00 0.10 -0.21 -0.04 1.64 1.49 1zzvA12 LEU 10 HB3 0.01 -0.03 -0.08 -0.04 1.64 1.50 1zzvA12 LEU 10 HG 0.01 -0.09 -0.25 -0.04 1.64 1.28 1zzvA12 LEU 10 HD13 -0.02 0.04 -0.15 -0.04 0.93 0.77 1zzvA12 LEU 10 HD23 -0.02 0.03 -0.17 -0.04 0.89 0.69 1zzvA12 ASP 11 H 0.02 0.20 -0.15 -0.55 8.40 7.92 1zzvA12 ASP 11 HA 0.05 0.06 0.41 -0.75 4.63 4.40 1zzvA12 ASP 11 HB2 0.03 0.04 0.10 -0.04 2.71 2.83 1zzvA12 ASP 11 HB3 0.03 -0.03 0.06 -0.04 2.70 2.71 1zzvA12 LYS 12 H 0.03 0.14 -0.26 -0.55 8.42 7.78 1zzvA12 LYS 12 HA 0.04 0.06 0.35 -0.75 4.32 4.01 1zzvA12 LYS 12 HB2 0.02 -0.06 0.09 -0.04 1.87 1.88 1zzvA12 LYS 12 HB3 0.03 0.16 0.07 -0.04 1.79 2.00 1zzvA12 LYS 12 HG2 0.03 0.03 -0.12 -0.04 1.46 1.36 1zzvA12 LYS 12 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 1zzvA12 LYS 12 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 1zzvA12 LYS 12 HD3 0.02 0.04 -0.00 -0.04 1.68 1.69 1zzvA12 LYS 12 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1zzvA12 LYS 12 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 1zzvA12 ALA 13 H 0.04 0.28 -0.41 -0.55 8.40 7.77 1zzvA12 ALA 13 HA 0.06 0.08 0.34 -0.75 4.34 4.07 1zzvA12 ALA 13 HB3 0.03 0.04 0.04 -0.04 1.41 1.48 1zzvA12 LEU 14 H 0.09 0.69 -0.01 -0.55 8.37 8.59 1zzvA12 LEU 14 HA 0.25 0.03 0.41 -0.75 4.35 4.29 1zzvA12 LEU 14 HB2 0.16 0.08 0.05 -0.04 1.64 1.89 1zzvA12 LEU 14 HB3 0.32 -0.06 -0.06 -0.04 1.64 1.80 1zzvA12 LEU 14 HG 0.06 0.23 0.02 -0.04 1.64 1.91 1zzvA12 LEU 14 HD13 0.07 -0.03 -0.13 -0.04 0.93 0.79 1zzvA12 LEU 14 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.77 1zzvA12 ASN 15 H 0.11 0.46 -0.34 -0.55 8.53 8.21 1zzvA12 ASN 15 HA 0.07 -0.02 0.36 -0.75 4.76 4.41 1zzvA12 ASN 15 HB2 0.05 -0.01 0.06 -0.04 2.88 2.94 1zzvA12 ASN 15 HB3 0.05 0.07 0.11 -0.04 2.79 2.98 1zzvA12 ASN 15 HD21 0.01 0.07 -0.17 -0.04 7.03 6.91 1zzvA12 ASN 15 HD22 -0.01 -0.02 -0.08 -0.04 7.74 7.59 1zzvA12 GLN 16 H 0.09 0.51 -0.30 -0.55 8.47 8.22 1zzvA12 GLN 16 HA 0.04 0.02 0.49 -0.75 4.36 4.15 1zzvA12 GLN 16 HB2 0.06 0.00 0.14 -0.04 2.15 2.31 1zzvA12 GLN 16 HB3 0.11 0.23 0.23 -0.04 2.02 2.55 1zzvA12 GLN 16 HG2 0.06 -0.04 0.02 -0.04 2.40 2.40 1zzvA12 GLN 16 HG3 0.07 0.01 0.02 -0.04 2.39 2.45 1zzvA12 GLN 16 HE21 0.17 -0.00 -0.03 -0.04 6.97 7.07 1zzvA12 GLN 16 HE22 0.09 0.01 -0.07 -0.04 7.69 7.68 1zzvA12 TYR 17 H 0.28 0.40 -0.18 -0.55 8.29 8.23 1zzvA12 TYR 17 HA 0.14 0.09 0.36 -0.75 4.56 4.39 1zzvA12 TYR 17 HB2 0.20 0.04 0.07 -0.04 3.06 3.33 1zzvA12 TYR 17 HB3 0.45 0.04 0.04 -0.04 2.98 3.47 1zzvA12 TYR 17 HD2 0.57 0.01 -0.09 -0.04 7.15 7.60 1zzvA12 TYR 17 HE2 0.21 -0.01 -0.04 -0.04 6.85 6.97 1zzvA12 ALA 18 H 0.16 0.50 -0.23 -0.55 8.40 8.28 1zzvA12 ALA 18 HA -1.34 -0.06 0.42 -0.75 4.34 2.60 1zzvA12 ALA 18 HB3 -0.34 0.08 0.09 -0.04 1.41 1.20 1zzvA12 ALA 19 H -0.14 0.43 -0.46 -0.55 8.40 7.69 1zzvA12 ALA 19 HA -0.21 -0.01 0.35 -0.75 4.34 3.73 1zzvA12 ALA 19 HB3 -0.07 0.04 0.12 -0.04 1.41 1.45 1zzvA12 HIS 20 H -0.14 0.49 -0.56 -0.55 8.41 7.65 1zzvA12 HIS 20 HA -0.14 0.05 0.44 -0.75 4.63 4.22 1zzvA12 HIS 20 HB2 -0.47 0.04 0.20 -0.04 3.26 2.99 1zzvA12 HIS 20 HB3 -0.24 -0.08 0.23 -0.04 3.20 3.06 1zzvA12 HIS 20 HD2 -0.08 0.04 0.06 -0.04 6.97 6.94 1zzvA12 HIS 20 HE1 0.05 -0.08 -0.01 -0.04 7.75 7.67 1zzvA12 SER 21 H 0.03 0.14 0.06 -0.55 8.46 8.15 1zzvA12 SER 21 HA -0.19 0.20 0.71 -0.75 4.49 4.46 1zzvA12 SER 21 HB2 0.12 -0.05 0.03 -0.04 3.95 4.02 1zzvA12 SER 21 HB3 0.53 -0.01 0.05 -0.04 3.93 4.45 1zzvA12 GLY 22 H -0.37 0.28 -0.14 -0.55 8.43 7.65 1zzvA12 GLY 22 HA2 -0.31 0.05 0.28 -0.51 4.01 3.52 1zzvA12 GLY 22 HA3 -0.16 0.05 0.44 -0.51 4.01 3.83 1zzvA12 PHE 23 H -1.14 0.14 0.07 -0.55 8.34 6.86 1zzvA12 PHE 23 HA -0.14 0.20 0.64 -0.75 4.62 4.58 1zzvA12 PHE 23 HB2 -0.31 -0.07 0.08 -0.04 3.15 2.80 1zzvA12 PHE 23 HB3 -0.21 0.09 -0.00 -0.04 3.06 2.89 1zzvA12 PHE 23 HD2 -0.47 -0.03 -0.24 -0.04 7.28 6.50 1zzvA12 PHE 23 HE2 -0.92 -0.06 -0.03 -0.04 7.38 6.33 1zzvA12 PHE 23 HZ -0.41 0.01 -0.27 -0.04 7.32 6.61 1zzvA12 THR 24 H 0.06 0.17 0.11 -0.55 8.28 8.06 1zzvA12 THR 24 HA -0.04 0.15 0.70 -0.75 4.39 4.45 1zzvA12 THR 24 HB 0.02 -0.06 0.17 -0.04 4.32 4.42 1zzvA12 THR 24 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 1zzvA12 LEU 25 H -0.01 0.26 0.17 -0.55 8.37 8.24 1zzvA12 LEU 25 HA 0.18 0.05 0.73 -0.75 4.35 4.56 1zzvA12 LEU 25 HB2 0.05 0.08 -0.01 -0.04 1.64 1.71 1zzvA12 LEU 25 HB3 0.08 -0.00 0.05 -0.04 1.64 1.73 1zzvA12 LEU 25 HG 0.55 -0.03 -0.15 -0.04 1.64 1.97 1zzvA12 LEU 25 HD13 0.36 0.00 -0.22 -0.04 0.93 1.03 1zzvA12 LEU 25 HD23 0.21 -0.01 -0.43 -0.04 0.89 0.62 1zzvA12 SER 26 H 0.19 0.33 -0.01 -0.55 8.46 8.43 1zzvA12 SER 26 HA 0.07 0.17 0.84 -0.75 4.49 4.81 1zzvA12 SER 26 HB2 0.10 -0.12 0.48 -0.04 3.95 4.37 1zzvA12 SER 26 HB3 0.07 -0.01 0.11 -0.04 3.93 4.06 1zzvA12 VAL 27 H 0.07 0.35 0.08 -0.55 8.24 8.19 1zzvA12 VAL 27 HA 0.07 0.13 0.94 -0.75 4.13 4.52 1zzvA12 VAL 27 HB 0.10 0.01 -0.17 -0.04 2.12 2.02 1zzvA12 VAL 27 HG13 0.05 0.03 -0.07 -0.04 0.97 0.94 1zzvA12 VAL 27 HG23 0.05 0.00 -0.10 -0.04 0.95 0.86 1zzvA12 ASP 28 H 0.04 0.16 0.18 -0.55 8.40 8.23 1zzvA12 ASP 28 HA 0.03 0.23 0.89 -0.75 4.63 5.02 1zzvA12 ASP 28 HB2 0.03 0.13 0.06 -0.04 2.71 2.89 1zzvA12 ASP 28 HB3 0.02 -0.10 0.20 -0.04 2.70 2.78 1zzvA12 ALA 29 H 0.02 0.28 0.11 -0.55 8.40 8.27 1zzvA12 ALA 29 HA 0.02 0.04 0.40 -0.75 4.34 4.05 1zzvA12 ALA 29 HB3 0.01 0.04 0.17 -0.04 1.41 1.59 1zzvA12 SER 30 H 0.02 0.51 0.18 -0.55 8.46 8.62 1zzvA12 SER 30 HA 0.01 0.10 0.44 -0.75 4.49 4.28 1zzvA12 SER 30 HB2 0.01 0.20 -0.17 -0.04 3.95 3.95 1zzvA12 SER 30 HB3 0.01 -0.04 -0.19 -0.04 3.93 3.67 1zzvA12 LEU 31 H 0.02 0.25 0.21 -0.55 8.37 8.30 1zzvA12 LEU 31 HA 0.01 0.20 0.54 -0.75 4.35 4.35 1zzvA12 LEU 31 HB2 0.02 -0.05 0.19 -0.04 1.64 1.76 1zzvA12 LEU 31 HB3 0.01 0.04 0.04 -0.04 1.64 1.69 1zzvA12 LEU 31 HG 0.02 -0.08 0.07 -0.04 1.64 1.60 1zzvA12 LEU 31 HD13 0.02 -0.01 0.04 -0.04 0.93 0.93 1zzvA12 LEU 31 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 1zzvA12 THR 32 H 0.02 0.12 0.03 -0.55 8.28 7.90 1zzvA12 THR 32 HA 0.01 0.22 0.62 -0.75 4.39 4.49 1zzvA12 THR 32 HB 0.02 -0.12 0.17 -0.04 4.32 4.35 1zzvA12 THR 32 HG23 0.03 0.01 -0.09 -0.04 1.22 1.13 1zzvA12 ARG 33 H 0.01 0.20 -0.88 -0.55 8.46 7.23 1zzvA12 ARG 33 HA 0.01 -0.02 0.45 -0.75 4.34 4.02 1zzvA12 ARG 33 HB2 0.01 -0.09 -0.01 -0.04 1.90 1.76 1zzvA12 ARG 33 HB3 0.01 0.23 0.12 -0.04 1.80 2.11 1zzvA12 ARG 33 HG2 0.00 0.03 -0.23 -0.04 1.67 1.43 1zzvA12 ARG 33 HG3 0.01 -0.05 -0.02 -0.04 1.67 1.57 1zzvA12 ARG 33 HD2 0.00 0.04 0.01 -0.04 3.22 3.24 1zzvA12 ARG 33 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.16 1zzvA12 GLY 34 H 0.01 0.12 0.24 -0.55 8.43 8.25 1zzvA12 GLY 34 HA2 0.00 -0.00 0.30 -0.51 4.01 3.80 1zzvA12 GLY 34 HA3 0.00 0.17 0.56 -0.51 4.01 4.23 1zzvA12 LYS 35 H 0.01 0.23 -0.10 -0.55 8.42 8.00 1zzvA12 LYS 35 HA -0.00 0.27 0.92 -0.75 4.32 4.76 1zzvA12 LYS 35 HB2 0.01 0.03 -0.08 -0.04 1.87 1.79 1zzvA12 LYS 35 HB3 0.00 -0.21 -0.02 -0.04 1.79 1.52 1zzvA12 LYS 35 HG2 -0.00 -0.03 -0.05 -0.04 1.46 1.34 1zzvA12 LYS 35 HG3 -0.01 0.07 -0.02 -0.04 1.46 1.46 1zzvA12 LYS 35 HD2 -0.00 0.17 -0.28 -0.04 1.69 1.53 1zzvA12 LYS 35 HD3 0.00 0.10 -0.28 -0.04 1.68 1.46 1zzvA12 LYS 35 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.90 1zzvA12 LYS 35 HE3 -0.01 -0.00 0.05 -0.04 2.99 2.98 1zzvA12 GLN 36 H -0.00 0.39 0.18 -0.55 8.47 8.49 1zzvA12 GLN 36 HA 0.00 0.03 0.94 -0.75 4.36 4.58 1zzvA12 GLN 36 HB2 0.00 -0.04 -0.22 -0.04 2.15 1.85 1zzvA12 GLN 36 HB3 -0.00 0.06 -0.01 -0.04 2.02 2.02 1zzvA12 GLN 36 HG2 -0.00 0.04 -0.39 -0.04 2.40 2.01 1zzvA12 GLN 36 HG3 0.00 -0.07 -0.20 -0.04 2.39 2.07 1zzvA12 GLN 36 HE21 -0.00 0.04 -0.07 -0.04 6.97 6.91 1zzvA12 GLN 36 HE22 -0.00 -0.02 -0.12 -0.04 7.69 7.50 1zzvA12 SER 37 H -0.00 0.69 0.20 -0.55 8.46 8.80 1zzvA12 SER 37 HA -0.01 0.23 0.93 -0.75 4.49 4.88 1zzvA12 SER 37 HB2 -0.02 -0.06 -0.04 -0.04 3.95 3.79 1zzvA12 SER 37 HB3 -0.01 -0.05 0.07 -0.04 3.93 3.89 1zzvA12 ASN 38 H -0.01 0.27 0.07 -0.55 8.53 8.31 1zzvA12 ASN 38 HA -0.00 -0.05 0.20 -0.75 4.76 4.16 1zzvA12 ASN 38 HB2 -0.01 0.07 0.08 -0.04 2.88 2.98 1zzvA12 ASN 38 HB3 -0.00 0.01 0.13 -0.04 2.79 2.89 1zzvA12 ASN 38 HD21 -0.01 0.03 0.03 -0.04 7.03 7.04 1zzvA12 ASN 38 HD22 -0.01 0.01 -0.04 -0.04 7.74 7.67 1zzvA12 GLY 39 H -0.01 0.03 -0.65 -0.55 8.43 7.26 1zzvA12 GLY 39 HA2 0.00 -0.00 -0.22 -0.51 4.01 3.28 1zzvA12 GLY 39 HA3 0.00 0.25 0.66 -0.51 4.01 4.42 1zzvA12 LEU 40 H 0.03 0.36 -0.13 -0.55 8.37 8.08 1zzvA12 LEU 40 HA 0.00 0.10 0.47 -0.75 4.35 4.16 1zzvA12 LEU 40 HB2 -0.11 0.15 -0.23 -0.04 1.64 1.42 1zzvA12 LEU 40 HB3 -0.05 -0.06 -0.11 -0.04 1.64 1.38 1zzvA12 LEU 40 HG -0.11 -0.07 -0.32 -0.04 1.64 1.10 1zzvA12 LEU 40 HD13 -0.42 -0.01 -0.06 -0.04 0.93 0.40 1zzvA12 LEU 40 HD23 -0.44 -0.01 -0.09 -0.04 0.89 0.30 1zzvA12 HIS 41 H 0.14 0.20 -0.01 -0.55 8.41 8.19 1zzvA12 HIS 41 HA 0.08 0.28 0.84 -0.75 4.63 5.08 1zzvA12 HIS 41 HB2 0.04 0.05 -0.11 -0.04 3.26 3.21 1zzvA12 HIS 41 HB3 0.05 -0.02 0.16 -0.04 3.20 3.34 1zzvA12 HIS 41 HD2 0.03 -0.03 0.02 -0.04 6.97 6.95 1zzvA12 HIS 41 HE1 0.04 0.00 -0.02 -0.04 7.75 7.72 1zzvA12 GLY 42 H 0.17 0.30 0.18 -0.55 8.43 8.53 1zzvA12 GLY 42 HA2 -0.14 0.16 0.40 -0.51 4.01 3.92 1zzvA12 GLY 42 HA3 0.11 0.09 0.34 -0.51 4.01 4.04 1zzvA12 ASP 43 H -0.17 0.26 0.11 -0.55 8.40 8.06 1zzvA12 ASP 43 HA 0.01 0.01 0.80 -0.75 4.63 4.69 1zzvA12 ASP 43 HB2 -0.06 0.14 0.08 -0.04 2.71 2.82 1zzvA12 ASP 43 HB3 -0.13 -0.01 0.20 -0.04 2.70 2.73 1zzvA12 TYR 44 H 0.17 0.25 0.05 -0.55 8.29 8.21 1zzvA12 TYR 44 HA -0.01 0.13 0.89 -0.75 4.56 4.82 1zzvA12 TYR 44 HB2 -0.01 0.03 -0.04 -0.04 3.06 3.01 1zzvA12 TYR 44 HB3 -0.07 0.02 -0.16 -0.04 2.98 2.73 1zzvA12 TYR 44 HD2 -0.03 -0.04 -0.33 -0.04 7.15 6.70 1zzvA12 TYR 44 HE2 -0.03 0.02 -0.18 -0.04 6.85 6.62 1zzvA12 ASP 45 H 0.06 0.14 0.09 -0.55 8.40 8.13 1zzvA12 ASP 45 HA 0.13 0.21 0.53 -0.75 4.63 4.74 1zzvA12 ASP 45 HB2 0.05 -0.06 0.07 -0.04 2.71 2.72 1zzvA12 ASP 45 HB3 0.07 -0.07 0.12 -0.04 2.70 2.78 1zzvA12 VAL 46 H 0.17 0.19 0.12 -0.55 8.24 8.17 1zzvA12 VAL 46 HA 0.28 0.15 0.24 -0.75 4.13 4.05 1zzvA12 VAL 46 HB 0.13 -0.11 0.17 -0.04 2.12 2.27 1zzvA12 VAL 46 HG13 0.36 0.03 -0.15 -0.04 0.97 1.17 1zzvA12 VAL 46 HG23 0.32 0.03 0.08 -0.04 0.95 1.34 1zzvA12 GLU 47 H 0.00 0.12 -0.03 -0.55 8.60 8.14 1zzvA12 GLU 47 HA -0.19 0.12 0.32 -0.75 4.29 3.79 1zzvA12 GLU 47 HB2 -0.07 0.08 0.00 -0.04 2.09 2.06 1zzvA12 GLU 47 HB3 -0.06 0.05 0.09 -0.04 1.99 2.03 1zzvA12 GLU 47 HG2 0.00 -0.15 0.04 -0.04 2.34 2.19 1zzvA12 GLU 47 HG3 -0.01 0.04 -0.04 -0.04 2.34 2.29 1zzvA12 SER 48 H -0.01 0.05 -0.43 -0.55 8.46 7.52 1zzvA12 SER 48 HA -0.01 0.10 0.24 -0.75 4.49 4.07 1zzvA12 SER 48 HB2 0.05 -0.01 0.05 -0.04 3.95 3.99 1zzvA12 SER 48 HB3 0.15 -0.04 0.04 -0.04 3.93 4.04 1zzvA12 GLY 49 H -0.08 0.55 -0.35 -0.55 8.43 8.00 1zzvA12 GLY 49 HA2 -0.36 0.02 0.28 -0.51 4.01 3.43 1zzvA12 GLY 49 HA3 -0.30 0.14 0.17 -0.51 4.01 3.51 1zzvA12 LEU 50 H -0.30 0.42 -0.18 -0.55 8.37 7.75 1zzvA12 LEU 50 HA -0.27 0.02 0.34 -0.75 4.35 3.69 1zzvA12 LEU 50 HB2 -0.36 0.12 0.07 -0.04 1.64 1.42 1zzvA12 LEU 50 HB3 -0.38 -0.06 -0.04 -0.04 1.64 1.13 1zzvA12 LEU 50 HG -0.57 0.31 0.05 -0.04 1.64 1.39 1zzvA12 LEU 50 HD13 -1.52 -0.03 -0.17 -0.04 0.93 -0.84 1zzvA12 LEU 50 HD23 -0.43 -0.02 -0.10 -0.04 0.89 0.29 1zzvA12 GLN 51 H -0.18 0.41 -0.22 -0.55 8.47 7.93 1zzvA12 GLN 51 HA -0.12 0.04 0.35 -0.75 4.36 3.88 1zzvA12 GLN 51 HB2 -0.10 0.04 0.10 -0.04 2.15 2.15 1zzvA12 GLN 51 HB3 -0.08 0.10 0.12 -0.04 2.02 2.11 1zzvA12 GLN 51 HG2 -0.07 -0.01 -0.02 -0.04 2.40 2.26 1zzvA12 GLN 51 HG3 -0.05 -0.03 -0.02 -0.04 2.39 2.25 1zzvA12 GLN 51 HE21 -0.03 -0.01 -0.10 -0.04 6.97 6.79 1zzvA12 GLN 51 HE22 -0.04 -0.01 -0.11 -0.04 7.69 7.49 1zzvA12 GLN 52 H -0.18 0.35 -0.28 -0.55 8.47 7.81 1zzvA12 GLN 52 HA -0.11 0.05 0.36 -0.75 4.36 3.91 1zzvA12 GLN 52 HB2 -0.23 -0.00 0.08 -0.04 2.15 1.96 1zzvA12 GLN 52 HB3 -0.39 0.07 0.07 -0.04 2.02 1.73 1zzvA12 GLN 52 HG2 -0.27 -0.06 -0.03 -0.04 2.40 2.00 1zzvA12 GLN 52 HG3 -0.17 0.06 -0.18 -0.04 2.39 2.06 1zzvA12 GLN 52 HE21 -0.08 0.05 0.15 -0.04 6.97 7.05 1zzvA12 GLN 52 HE22 -0.04 -0.02 0.06 -0.04 7.69 7.65 1zzvA12 LEU 53 H -0.19 0.38 -0.24 -0.55 8.37 7.78 1zzvA12 LEU 53 HA -0.10 0.02 0.29 -0.75 4.35 3.81 1zzvA12 LEU 53 HB2 -0.14 0.10 0.11 -0.04 1.64 1.67 1zzvA12 LEU 53 HB3 -0.07 -0.11 -0.08 -0.04 1.64 1.34 1zzvA12 LEU 53 HG -0.19 0.24 0.00 -0.04 1.64 1.66 1zzvA12 LEU 53 HD13 -0.08 -0.05 -0.20 -0.04 0.93 0.56 1zzvA12 LEU 53 HD23 -0.06 -0.02 -0.14 -0.04 0.89 0.63 1zzvA12 LEU 54 H -0.11 0.47 -0.34 -0.55 8.37 7.84 1zzvA12 LEU 54 HA -0.05 0.00 0.34 -0.75 4.35 3.89 1zzvA12 LEU 54 HB2 -0.09 0.17 0.04 -0.04 1.64 1.72 1zzvA12 LEU 54 HB3 -0.06 0.01 0.00 -0.04 1.64 1.55 1zzvA12 LEU 54 HG -0.05 -0.08 -0.12 -0.04 1.64 1.35 1zzvA12 LEU 54 HD13 -0.09 0.01 -0.14 -0.04 0.93 0.67 1zzvA12 LEU 54 HD23 -0.07 -0.01 -0.26 -0.04 0.89 0.51 1zzvA12 ASP 55 H -0.07 0.32 -0.55 -0.55 8.40 7.55 1zzvA12 ASP 55 HA -0.04 -0.01 0.56 -0.75 4.63 4.39 1zzvA12 ASP 55 HB2 -0.05 0.04 0.16 -0.04 2.71 2.81 1zzvA12 ASP 55 HB3 -0.05 0.11 0.23 -0.04 2.70 2.95 1zzvA12 GLY 56 H -0.03 0.24 0.36 -0.55 8.43 8.45 1zzvA12 GLY 56 HA2 -0.02 -0.04 0.41 -0.51 4.01 3.85 1zzvA12 GLY 56 HA3 -0.02 0.17 0.69 -0.51 4.01 4.33 1zzvA12 SER 57 H -0.03 0.64 0.29 -0.55 8.46 8.81 1zzvA12 SER 57 HA -0.01 0.20 0.94 -0.75 4.49 4.85 1zzvA12 SER 57 HB2 -0.02 -0.16 0.18 -0.04 3.95 3.91 1zzvA12 SER 57 HB3 -0.02 0.03 -0.01 -0.04 3.93 3.90 1zzvA12 GLY 58 H -0.01 0.12 0.16 -0.55 8.43 8.15 1zzvA12 GLY 58 HA2 -0.02 0.29 0.91 -0.51 4.01 4.68 1zzvA12 GLY 58 HA3 -0.01 -0.08 0.37 -0.51 4.01 3.78 1zzvA12 LEU 59 H -0.02 0.02 -0.14 -0.55 8.37 7.68 1zzvA12 LEU 59 HA -0.02 0.10 0.67 -0.75 4.35 4.35 1zzvA12 LEU 59 HB2 -0.02 -0.01 -0.06 -0.04 1.64 1.51 1zzvA12 LEU 59 HB3 -0.02 -0.00 0.00 -0.04 1.64 1.58 1zzvA12 LEU 59 HG -0.01 -0.11 -0.02 -0.04 1.64 1.47 1zzvA12 LEU 59 HD13 -0.00 0.05 -0.07 -0.04 0.93 0.86 1zzvA12 LEU 59 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.82 1zzvA12 GLN 60 H -0.03 0.38 0.15 -0.55 8.47 8.43 1zzvA12 GLN 60 HA -0.06 0.13 0.82 -0.75 4.36 4.49 1zzvA12 GLN 60 HB2 -0.03 0.05 0.08 -0.04 2.15 2.21 1zzvA12 GLN 60 HB3 -0.05 -0.01 -0.07 -0.04 2.02 1.85 1zzvA12 GLN 60 HG2 -0.03 -0.02 -0.08 -0.04 2.40 2.23 1zzvA12 GLN 60 HG3 -0.04 0.08 -0.13 -0.04 2.39 2.26 1zzvA12 GLN 60 HE21 -0.03 -0.08 -0.18 -0.04 6.97 6.65 1zzvA12 GLN 60 HE22 -0.02 0.20 -0.11 -0.04 7.69 7.71 1zzvA12 VAL 61 H -0.11 0.21 0.05 -0.55 8.24 7.84 1zzvA12 VAL 61 HA -0.08 0.14 1.04 -0.75 4.13 4.48 1zzvA12 VAL 61 HB -0.11 -0.03 -0.05 -0.04 2.12 1.89 1zzvA12 VAL 61 HG13 -0.26 0.01 -0.03 -0.04 0.97 0.65 1zzvA12 VAL 61 HG23 -0.31 -0.00 -0.20 -0.04 0.95 0.40 1zzvA12 LYS 62 H -0.08 0.47 0.29 -0.55 8.42 8.54 1zzvA12 LYS 62 HA -0.19 0.18 0.83 -0.75 4.32 4.38 1zzvA12 LYS 62 HB2 -0.05 0.10 -0.04 -0.04 1.87 1.84 1zzvA12 LYS 62 HB3 -0.07 0.04 -0.15 -0.04 1.79 1.57 1zzvA12 LYS 62 HG2 -0.03 0.03 -0.10 -0.04 1.46 1.31 1zzvA12 LYS 62 HG3 -0.04 -0.03 0.02 -0.04 1.46 1.37 1zzvA12 LYS 62 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.55 1zzvA12 LYS 62 HD3 0.01 -0.09 -0.16 -0.04 1.68 1.40 1zzvA12 LYS 62 HE2 0.01 -0.01 -0.12 -0.04 2.99 2.84 1zzvA12 LYS 62 HE3 -0.01 0.09 -0.14 -0.04 2.99 2.89 1zzvA12 PRO 63 HA 0.33 0.05 0.64 -0.51 4.44 4.95 1zzvA12 PRO 63 HB2 0.07 0.03 -0.00 -0.04 2.28 2.33 1zzvA12 PRO 63 HB3 0.25 0.05 0.00 -0.04 2.02 2.29 1zzvA12 PRO 63 HG2 -0.04 0.02 0.04 -0.04 2.03 2.02 1zzvA12 PRO 63 HG3 -0.19 0.01 -0.03 -0.04 2.03 1.77 1zzvA12 PRO 63 HD2 -0.08 0.14 0.18 -0.04 3.68 3.88 1zzvA12 PRO 63 HD3 -0.26 0.16 0.14 -0.04 3.65 3.66 1zzvA12 LEU 64 H 0.20 0.31 0.22 -0.55 8.37 8.55 1zzvA12 LEU 64 HA 0.06 0.13 0.33 -0.75 4.35 4.11 1zzvA12 LEU 64 HB2 0.11 0.01 -0.18 -0.04 1.64 1.53 1zzvA12 LEU 64 HB3 0.08 -0.12 -0.11 -0.04 1.64 1.44 1zzvA12 LEU 64 HG 0.06 0.01 -0.07 -0.04 1.64 1.59 1zzvA12 LEU 64 HD13 0.04 -0.00 -0.13 -0.04 0.93 0.79 1zzvA12 LEU 64 HD23 0.04 0.01 -0.02 -0.04 0.89 0.89 1zzvA12 GLY 65 H 0.08 0.06 -0.22 -0.55 8.43 7.81 1zzvA12 GLY 65 HA2 0.04 0.11 0.23 -0.51 4.01 3.88 1zzvA12 GLY 65 HA3 0.04 0.15 0.52 -0.51 4.01 4.21 1zzvA12 ASN 66 H 0.04 0.18 -0.01 -0.55 8.53 8.19 1zzvA12 ASN 66 HA 0.02 0.19 0.53 -0.75 4.76 4.74 1zzvA12 ASN 66 HB2 0.02 0.03 0.08 -0.04 2.88 2.97 1zzvA12 ASN 66 HB3 0.02 -0.02 0.20 -0.04 2.79 2.95 1zzvA12 ASN 66 HD21 0.01 -0.02 0.06 -0.04 7.03 7.04 1zzvA12 ASN 66 HD22 0.01 0.03 0.02 -0.04 7.74 7.77 1zzvA12 ASN 67 H 0.03 0.54 0.02 -0.55 8.53 8.58 1zzvA12 ASN 67 HA -0.00 0.02 0.28 -0.75 4.76 4.31 1zzvA12 ASN 67 HB2 0.01 -0.02 -0.09 -0.04 2.88 2.75 1zzvA12 ASN 67 HB3 0.00 0.16 -0.08 -0.04 2.79 2.83 1zzvA12 ASN 67 HD21 0.03 0.05 -0.03 -0.04 7.03 7.04 1zzvA12 ASN 67 HD22 0.07 0.02 -0.01 -0.04 7.74 7.78 1zzvA12 SER 68 H 0.03 -0.13 -0.74 -0.55 8.46 7.08 1zzvA12 SER 68 HA -0.30 0.20 0.81 -0.75 4.49 4.45 1zzvA12 SER 68 HB2 0.04 -0.14 -0.03 -0.04 3.95 3.78 1zzvA12 SER 68 HB3 0.03 0.38 0.27 -0.04 3.93 4.57 1zzvA12 TRP 69 H 0.14 0.62 0.34 -0.55 7.97 8.51 1zzvA12 TRP 69 HA -0.01 0.02 1.03 -0.75 4.62 4.91 1zzvA12 TRP 69 HB2 0.09 -0.07 -0.08 -0.04 3.23 3.13 1zzvA12 TRP 69 HB3 0.02 0.06 -0.10 -0.04 3.23 3.17 1zzvA12 TRP 69 HD1 -0.12 0.19 -0.55 -0.04 7.22 6.70 1zzvA12 TRP 69 HE1 -0.30 -0.01 -0.20 -0.04 10.20 9.64 1zzvA12 TRP 69 HE3 0.18 -0.05 -0.18 -0.04 7.59 7.51 1zzvA12 TRP 69 HZ2 -0.02 -0.04 -0.10 -0.04 7.44 7.24 1zzvA12 TRP 69 HZ3 0.30 0.04 -0.10 -0.04 7.13 7.34 1zzvA12 TRP 69 HH2 0.69 0.03 -0.14 -0.04 7.19 7.73 1zzvA12 THR 70 H 0.18 0.69 0.33 -0.55 8.28 8.93 1zzvA12 THR 70 HA 0.14 0.15 0.63 -0.75 4.39 4.56 1zzvA12 THR 70 HB 0.09 0.01 -0.01 -0.04 4.32 4.37 1zzvA12 THR 70 HG23 0.05 0.01 -0.10 -0.04 1.22 1.14 1zzvA12 LEU 71 H 0.08 0.55 0.26 -0.55 8.37 8.71 1zzvA12 LEU 71 HA 0.02 0.11 0.90 -0.75 4.35 4.63 1zzvA12 LEU 71 HB2 0.07 -0.03 0.08 -0.04 1.64 1.72 1zzvA12 LEU 71 HB3 0.04 -0.10 0.28 -0.04 1.64 1.83 1zzvA12 LEU 71 HG 0.01 0.05 -0.25 -0.04 1.64 1.42 1zzvA12 LEU 71 HD13 0.00 0.04 -0.16 -0.04 0.93 0.76 1zzvA12 LEU 71 HD23 0.03 -0.03 -0.08 -0.04 0.89 0.77 1zzvA12 GLU 72 H -0.00 0.37 0.31 -0.55 8.60 8.73 1zzvA12 GLU 72 HA 0.01 0.14 0.73 -0.75 4.29 4.42 1zzvA12 GLU 72 HB2 -0.00 -0.03 0.03 -0.04 2.09 2.05 1zzvA12 GLU 72 HB3 -0.02 0.06 0.15 -0.04 1.99 2.14 1zzvA12 GLU 72 HG2 -0.01 0.02 -0.28 -0.04 2.34 2.03 1zzvA12 GLU 72 HG3 0.00 0.01 -0.01 -0.04 2.34 2.29 1zzvA12 PRO 73 HA -0.00 0.01 0.71 -0.51 4.44 4.65 1zzvA12 PRO 73 HB2 0.00 0.04 0.06 -0.04 2.28 2.34 1zzvA12 PRO 73 HB3 0.00 -0.03 0.07 -0.04 2.02 2.02 1zzvA12 PRO 73 HG2 0.00 0.04 0.18 -0.04 2.03 2.21 1zzvA12 PRO 73 HG3 0.01 -0.01 0.12 -0.04 2.03 2.11 1zzvA12 PRO 73 HD2 0.01 0.09 0.24 -0.04 3.68 3.97 1zzvA12 PRO 73 HD3 0.01 0.34 0.39 -0.04 3.65 4.35 1zzvA12 ALA 74 H -0.01 0.16 0.06 -0.55 8.40 8.06 1zzvA12 ALA 74 HA -0.01 0.06 0.41 -0.75 4.34 4.05 1zzvA12 ALA 74 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 1zzvA12 PRO 75 HA -0.01 0.45 0.51 -0.51 4.44 4.88 1zzvA12 PRO 75 HB2 -0.01 -0.32 0.21 -0.04 2.28 2.12 1zzvA12 PRO 75 HB3 -0.01 0.05 0.04 -0.04 2.02 2.06 1zzvA12 PRO 75 HG2 -0.01 -0.01 -0.07 -0.04 2.03 1.91 1zzvA12 PRO 75 HG3 -0.01 0.01 -0.00 -0.04 2.03 1.99 1zzvA12 PRO 75 HD2 -0.01 0.12 -0.01 -0.04 3.68 3.74 1zzvA12 PRO 75 HD3 -0.01 0.03 -0.01 -0.04 3.65 3.62 1zzvA12 ALA 76 H -0.01 0.10 0.07 -0.55 8.40 8.01 1zzvA12 ALA 76 HA -0.01 0.28 0.86 -0.75 4.34 4.72 1zzvA12 ALA 76 HB3 -0.01 0.01 0.14 -0.04 1.41 1.51 1zzvA12 PRO 77 HA -0.00 0.07 0.31 -0.51 4.44 4.30 1zzvA12 PRO 77 HB2 -0.00 0.02 0.16 -0.04 2.28 2.42 1zzvA12 PRO 77 HB3 -0.00 0.00 -0.01 -0.04 2.02 1.97 1zzvA12 PRO 77 HG2 -0.00 0.04 -0.01 -0.04 2.03 2.01 1zzvA12 PRO 77 HG3 -0.00 0.05 -0.07 -0.04 2.03 1.97 1zzvA12 PRO 77 HD2 -0.01 0.13 -0.14 -0.04 3.68 3.63 1zzvA12 PRO 77 HD3 -0.01 0.29 -0.83 -0.04 3.65 3.06 1zzvA12 LYS 78 H -0.00 0.46 -0.09 -0.55 8.42 8.24 1zzvA12 LYS 78 HA -0.00 0.23 0.87 -0.75 4.32 4.66 1zzvA12 LYS 78 HB2 -0.00 0.03 -0.05 -0.04 1.87 1.81 1zzvA12 LYS 78 HB3 -0.00 0.01 0.13 -0.04 1.79 1.88 1zzvA12 LYS 78 HG2 -0.00 0.07 -0.19 -0.04 1.46 1.29 1zzvA12 LYS 78 HG3 -0.00 -0.07 -0.40 -0.04 1.46 0.95 1zzvA12 LYS 78 HD2 -0.00 0.00 -0.06 -0.04 1.69 1.58 1zzvA12 LYS 78 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 1zzvA12 LYS 78 HE2 -0.01 0.03 -0.07 -0.04 2.99 2.91 1zzvA12 LYS 78 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1zzvA12 GLU 79 H -0.00 0.07 -0.12 -0.55 8.60 8.00 1zzvA12 GLU 79 HA -0.00 0.17 0.66 -0.75 4.29 4.37 1zzvA12 GLU 79 HB2 -0.00 0.07 -0.24 -0.04 2.09 1.88 1zzvA12 GLU 79 HB3 -0.00 -0.00 0.12 -0.04 1.99 2.06 1zzvA12 GLU 79 HG2 -0.00 -0.00 0.07 -0.04 2.34 2.36 1zzvA12 GLU 79 HG3 -0.00 0.03 0.07 -0.04 2.34 2.40 1zzvA12 ASP 80 H -0.00 0.15 -0.11 -0.55 8.40 7.89 1zzvA12 ASP 80 HA -0.00 0.12 0.12 -0.75 4.63 4.11 1zzvA12 ASP 80 HB2 -0.00 0.27 0.15 -0.04 2.71 3.08 1zzvA12 ASP 80 HB3 -0.00 -0.05 -0.11 -0.04 2.70 2.50