============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 3 1.040 9.928 -9.756 10.490 -99.200 -91.000 TRP6 3 1.020 11.424 -8.002 9.953 -99.200 -91.000 PHE 5 1.000 7.346 -17.489 2.368 -99.200 -91.000 PHE 22 1.000 13.509 -17.038 -3.787 -99.200 -91.000 TYR 25 0.840 11.235 -17.234 -10.624 -99.200 -91.000 TYR 28 0.840 0.295 -20.316 -9.839 -99.200 -91.000 HIS 48 0.900 3.532 -19.497 0.599 -99.200 -91.000 TYR 52 0.840 0.179 -18.011 2.945 -99.200 -91.000 TYR 69 0.840 1.481 -13.315 1.684 -99.200 -91.000 TYR 73 0.840 4.893 -17.825 10.782 -99.200 -91.000 TYR 75 0.840 10.893 -17.895 11.653 -99.200 -91.000 PHE 94 1.000 -2.795 -25.401 6.999 -99.200 -91.000 PHE 106 1.000 9.999 -20.014 -2.360 -99.200 -91.000 TYR 111 0.840 15.880 -16.618 -8.944 -99.200 -91.000 HIS 115 0.900 10.702 -19.104 -16.244 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zp3A1 ALA 1 HA 0.13 0.00 -0.19 -0.75 4.34 3.53 2zp3A1 ALA 1 HB3 0.07 -0.03 -0.34 -0.04 1.41 1.07 2zp3A1 LEU 2 H 0.32 0.71 0.21 -0.55 8.37 9.06 2zp3A1 LEU 2 HA 0.49 0.04 0.38 -0.75 4.35 4.50 2zp3A1 LEU 2 HB2 0.35 0.06 0.20 -0.04 1.64 2.21 2zp3A1 LEU 2 HB3 0.24 -0.01 0.12 -0.04 1.64 1.95 2zp3A1 LEU 2 HG 0.16 -0.05 -0.12 -0.04 1.64 1.59 2zp3A1 LEU 2 HD13 0.21 -0.00 0.00 -0.04 0.93 1.10 2zp3A1 LEU 2 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 2zp3A1 TRP 3 H 0.36 0.16 -0.23 -0.55 7.97 7.70 2zp3A1 TRP 3 HA 0.07 0.04 0.36 -0.75 4.62 4.34 2zp3A1 TRP 3 HB2 0.05 0.02 0.06 -0.04 3.23 3.31 2zp3A1 TRP 3 HB3 0.03 0.01 0.00 -0.04 3.23 3.23 2zp3A1 TRP 3 HD1 0.05 0.02 -0.27 -0.04 7.22 6.97 2zp3A1 TRP 3 HE1 0.04 0.02 -0.06 -0.04 10.20 10.16 2zp3A1 TRP 3 HE3 0.04 -0.02 0.00 -0.04 7.59 7.57 2zp3A1 TRP 3 HZ2 0.03 0.01 -0.02 -0.04 7.44 7.42 2zp3A1 TRP 3 HZ3 0.02 0.01 -0.01 -0.04 7.13 7.11 2zp3A1 TRP 3 HH2 0.02 0.01 -0.01 -0.04 7.19 7.17 2zp3A1 GLN 4 H 0.20 0.32 -0.33 -0.55 8.47 8.11 2zp3A1 GLN 4 HA 0.17 0.04 0.48 -0.75 4.36 4.29 2zp3A1 GLN 4 HB2 -0.33 0.33 0.11 -0.04 2.15 2.22 2zp3A1 GLN 4 HB3 -0.17 -0.06 -0.10 -0.04 2.02 1.65 2zp3A1 GLN 4 HG2 -0.09 0.04 -0.01 -0.04 2.40 2.30 2zp3A1 GLN 4 HG3 0.33 -0.06 -0.01 -0.04 2.39 2.61 2zp3A1 GLN 4 HE21 0.04 -0.03 -0.01 -0.04 6.97 6.94 2zp3A1 GLN 4 HE22 0.31 -0.03 -0.04 -0.04 7.69 7.90 2zp3A1 PHE 5 H 0.26 0.54 -0.07 -0.55 8.34 8.52 2zp3A1 PHE 5 HA -0.04 0.00 0.32 -0.75 4.62 4.15 2zp3A1 PHE 5 HB2 0.18 0.08 0.03 -0.04 3.15 3.40 2zp3A1 PHE 5 HB3 0.12 0.07 0.08 -0.04 3.06 3.29 2zp3A1 PHE 5 HD2 0.05 -0.03 -0.01 -0.04 7.28 7.24 2zp3A1 PHE 5 HE2 -0.36 0.06 -0.02 -0.04 7.38 7.01 2zp3A1 PHE 5 HZ -0.82 0.00 -0.09 -0.04 7.32 6.37 2zp3A1 ASN 6 H 0.03 0.65 -0.22 -0.55 8.53 8.44 2zp3A1 ASN 6 HA -0.20 -0.05 0.32 -0.75 4.76 4.08 2zp3A1 ASN 6 HB2 -0.09 -0.00 0.05 -0.04 2.88 2.80 2zp3A1 ASN 6 HB3 -0.29 0.20 0.11 -0.04 2.79 2.77 2zp3A1 ASN 6 HD21 -0.26 -0.01 -0.07 -0.04 7.03 6.66 2zp3A1 ASN 6 HD22 -0.56 0.08 -0.06 -0.04 7.74 7.17 2zp3A1 GLY 7 H -0.20 0.38 -0.29 -0.55 8.43 7.78 2zp3A1 GLY 7 HA2 -0.13 0.01 0.36 -0.51 4.01 3.75 2zp3A1 GLY 7 HA3 -0.01 0.05 0.28 -0.51 4.01 3.82 2zp3A1 MET 8 H -0.09 0.57 -0.19 -0.55 8.47 8.21 2zp3A1 MET 8 HA 0.00 -0.01 0.33 -0.75 4.52 4.08 2zp3A1 MET 8 HB2 0.01 0.14 0.10 -0.04 2.15 2.36 2zp3A1 MET 8 HB3 -0.06 -0.02 -0.13 -0.04 2.03 1.78 2zp3A1 MET 8 HG2 -0.35 -0.06 -0.10 -0.04 2.63 2.08 2zp3A1 MET 8 HG3 -0.74 0.08 -0.13 -0.04 2.56 1.72 2zp3A1 MET 8 HE3 -0.34 -0.01 -0.11 -0.04 2.10 1.60 2zp3A1 ILE 9 H -0.17 0.57 -0.13 -0.55 8.25 7.97 2zp3A1 ILE 9 HA -0.15 0.04 0.41 -0.75 4.18 3.72 2zp3A1 ILE 9 HB -0.18 0.07 0.10 -0.04 1.89 1.84 2zp3A1 ILE 9 HG12 -0.51 -0.04 -0.01 -0.04 1.49 0.89 2zp3A1 ILE 9 HG13 -0.60 0.27 0.07 -0.04 1.21 0.91 2zp3A1 ILE 9 HG23 -0.13 -0.00 -0.08 -0.04 0.93 0.67 2zp3A1 ILE 9 HD13 -0.83 -0.04 -0.12 -0.04 0.88 -0.15 2zp3A1 LYS 10 H -0.08 0.46 -0.21 -0.55 8.42 8.04 2zp3A1 LYS 10 HA -0.02 0.20 0.26 -0.75 4.32 4.01 2zp3A1 LYS 10 HB2 -0.05 0.06 0.06 -0.04 1.87 1.91 2zp3A1 LYS 10 HB3 -0.03 -0.01 0.01 -0.04 1.79 1.72 2zp3A1 LYS 10 HG2 -0.05 -0.10 0.02 -0.04 1.46 1.28 2zp3A1 LYS 10 HG3 -0.11 0.01 -0.02 -0.04 1.46 1.30 2zp3A1 LYS 10 HD2 -0.04 0.31 0.13 -0.04 1.69 2.04 2zp3A1 LYS 10 HD3 -0.07 -0.18 0.11 -0.04 1.68 1.50 2zp3A1 LYS 10 HE2 -0.05 0.01 0.00 -0.04 2.99 2.90 2zp3A1 LYS 10 HE3 -0.05 -0.02 0.02 -0.04 2.99 2.90 2zp3A1 CYS 11 H -0.01 0.36 -0.48 -0.55 8.50 7.83 2zp3A1 CYS 11 HA 0.02 -0.06 0.32 -0.75 4.58 4.10 2zp3A1 CYS 11 HB2 0.09 0.02 0.04 -0.04 2.97 3.08 2zp3A1 CYS 11 HB3 0.03 0.27 0.07 -0.04 2.97 3.30 2zp3A1 LYS 12 H -0.02 0.35 -0.28 -0.55 8.42 7.91 2zp3A1 LYS 12 HA -0.00 0.14 0.67 -0.75 4.32 4.38 2zp3A1 LYS 12 HB2 -0.05 0.05 0.05 -0.04 1.87 1.89 2zp3A1 LYS 12 HB3 -0.02 -0.02 0.01 -0.04 1.79 1.71 2zp3A1 LYS 12 HG2 -0.02 -0.05 -0.13 -0.04 1.46 1.21 2zp3A1 LYS 12 HG3 -0.05 -0.09 -0.22 -0.04 1.46 1.05 2zp3A1 LYS 12 HD2 -0.02 -0.03 0.06 -0.04 1.69 1.66 2zp3A1 LYS 12 HD3 -0.01 0.14 0.10 -0.04 1.68 1.87 2zp3A1 LYS 12 HE2 -0.00 -0.11 -0.00 -0.04 2.99 2.84 2zp3A1 LYS 12 HE3 -0.02 -0.10 0.03 -0.04 2.99 2.86 2zp3A1 ILE 13 H -0.00 0.51 -0.19 -0.55 8.25 8.02 2zp3A1 ILE 13 HA 0.02 0.15 0.82 -0.75 4.18 4.41 2zp3A1 ILE 13 HB 0.07 -0.04 0.12 -0.04 1.89 1.99 2zp3A1 ILE 13 HG12 0.04 0.12 -0.14 -0.04 1.49 1.47 2zp3A1 ILE 13 HG13 0.01 -0.02 -0.35 -0.04 1.21 0.81 2zp3A1 ILE 13 HG23 0.05 -0.05 -0.03 -0.04 0.93 0.86 2zp3A1 ILE 13 HD13 0.11 -0.03 -0.21 -0.04 0.88 0.70 2zp3A1 PRO 14 HA -0.01 0.18 0.45 -0.51 4.44 4.56 2zp3A1 PRO 14 HB2 -0.01 -0.05 0.02 -0.04 2.28 2.20 2zp3A1 PRO 14 HB3 -0.00 -0.03 0.08 -0.04 2.02 2.03 2zp3A1 PRO 14 HG2 0.00 -0.03 0.02 -0.04 2.03 1.99 2zp3A1 PRO 14 HG3 0.00 0.15 0.02 -0.04 2.03 2.16 2zp3A1 PRO 14 HD2 0.00 0.02 0.09 -0.04 3.68 3.76 2zp3A1 PRO 14 HD3 0.00 0.29 -0.51 -0.04 3.65 3.39 2zp3A1 SER 15 H -0.01 0.09 -0.32 -0.55 8.46 7.67 2zp3A1 SER 15 HA -0.02 0.13 0.57 -0.75 4.49 4.41 2zp3A1 SER 15 HB2 -0.04 -0.03 0.09 -0.04 3.95 3.94 2zp3A1 SER 15 HB3 -0.02 -0.02 0.04 -0.04 3.93 3.89 2zp3A1 SER 16 H -0.01 0.50 -0.26 -0.55 8.46 8.15 2zp3A1 SER 16 HA -0.07 0.15 0.87 -0.75 4.49 4.69 2zp3A1 SER 16 HB2 -0.01 -0.02 -0.07 -0.04 3.95 3.81 2zp3A1 SER 16 HB3 0.07 0.23 0.01 -0.04 3.93 4.20 2zp3A1 GLU 17 H -0.07 0.17 0.01 -0.55 8.60 8.16 2zp3A1 GLU 17 HA -0.04 0.22 0.70 -0.75 4.29 4.41 2zp3A1 GLU 17 HB2 -0.05 -0.01 0.19 -0.04 2.09 2.18 2zp3A1 GLU 17 HB3 -0.03 -0.07 0.11 -0.04 1.99 1.95 2zp3A1 GLU 17 HG2 -0.04 0.08 -0.13 -0.04 2.34 2.22 2zp3A1 GLU 17 HG3 -0.03 -0.01 0.00 -0.04 2.34 2.26 2zp3A1 PRO 18 HA 0.30 0.02 0.35 -0.51 4.44 4.60 2zp3A1 PRO 18 HB2 -0.07 -0.03 0.04 -0.04 2.28 2.18 2zp3A1 PRO 18 HB3 -0.02 0.06 -0.01 -0.04 2.02 2.01 2zp3A1 PRO 18 HG2 -0.07 0.25 0.06 -0.04 2.03 2.22 2zp3A1 PRO 18 HG3 0.07 0.06 -0.14 -0.04 2.03 1.99 2zp3A1 PRO 18 HD2 -0.05 0.09 0.08 -0.04 3.68 3.75 2zp3A1 PRO 18 HD3 -0.01 0.51 -0.53 -0.04 3.65 3.58 2zp3A1 LEU 19 H -0.02 0.16 -0.22 -0.55 8.37 7.74 2zp3A1 LEU 19 HA 0.02 0.10 0.29 -0.75 4.35 4.01 2zp3A1 LEU 19 HB2 -0.00 0.01 -0.04 -0.04 1.64 1.57 2zp3A1 LEU 19 HB3 0.02 0.03 0.05 -0.04 1.64 1.70 2zp3A1 LEU 19 HG -0.03 -0.05 -0.01 -0.04 1.64 1.50 2zp3A1 LEU 19 HD13 0.03 0.01 -0.05 -0.04 0.93 0.88 2zp3A1 LEU 19 HD23 0.03 0.02 -0.08 -0.04 0.89 0.81 2zp3A1 LEU 20 H -0.02 0.32 -0.52 -0.55 8.37 7.61 2zp3A1 LEU 20 HA -0.01 0.20 0.88 -0.75 4.35 4.67 2zp3A1 LEU 20 HB2 -0.05 0.07 0.16 -0.04 1.64 1.78 2zp3A1 LEU 20 HB3 -0.04 0.02 -0.01 -0.04 1.64 1.57 2zp3A1 LEU 20 HG -0.01 -0.10 -0.17 -0.04 1.64 1.31 2zp3A1 LEU 20 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 2zp3A1 LEU 20 HD23 -0.00 0.03 -0.04 -0.04 0.89 0.83 2zp3A1 ASP 21 H -0.12 0.43 0.16 -0.55 8.40 8.33 2zp3A1 ASP 21 HA -0.17 0.09 0.42 -0.75 4.63 4.21 2zp3A1 ASP 21 HB2 -0.54 -0.05 -0.04 -0.04 2.71 2.04 2zp3A1 ASP 21 HB3 -0.92 0.01 -0.05 -0.04 2.70 1.70 2zp3A1 PHE 22 H -0.03 0.48 -0.11 -0.55 8.34 8.13 2zp3A1 PHE 22 HA -0.11 0.18 0.80 -0.75 4.62 4.73 2zp3A1 PHE 22 HB2 -0.12 0.08 0.01 -0.04 3.15 3.08 2zp3A1 PHE 22 HB3 -0.32 -0.06 0.09 -0.04 3.06 2.72 2zp3A1 PHE 22 HD2 -0.40 -0.06 -0.04 -0.04 7.28 6.74 2zp3A1 PHE 22 HE2 -0.14 0.01 -0.10 -0.04 7.38 7.11 2zp3A1 PHE 22 HZ -0.07 0.08 -0.12 -0.04 7.32 7.16 2zp3A1 ASN 23 H 0.04 0.31 -0.56 -0.55 8.53 7.76 2zp3A1 ASN 23 HA 0.08 0.09 0.72 -0.75 4.76 4.90 2zp3A1 ASN 23 HB2 0.04 -0.04 -0.08 -0.04 2.88 2.76 2zp3A1 ASN 23 HB3 0.03 0.13 -0.00 -0.04 2.79 2.91 2zp3A1 ASN 23 HD21 0.02 -0.08 -0.02 -0.04 7.03 6.90 2zp3A1 ASN 23 HD22 0.02 0.06 -0.05 -0.04 7.74 7.73 2zp3A1 ASN 24 H 0.07 0.16 0.24 -0.55 8.53 8.46 2zp3A1 ASN 24 HA 0.04 0.05 0.35 -0.75 4.76 4.45 2zp3A1 ASN 24 HB2 0.02 -0.07 -0.06 -0.04 2.88 2.73 2zp3A1 ASN 24 HB3 0.03 0.19 0.17 -0.04 2.79 3.14 2zp3A1 ASN 24 HD21 -0.01 0.03 -0.05 -0.04 7.03 6.96 2zp3A1 ASN 24 HD22 0.01 0.12 -0.06 -0.04 7.74 7.77 2zp3A1 TYR 25 H 0.15 0.62 0.02 -0.55 8.29 8.53 2zp3A1 TYR 25 HA -0.03 0.11 0.84 -0.75 4.56 4.72 2zp3A1 TYR 25 HB2 -0.05 0.20 -0.25 -0.04 3.06 2.91 2zp3A1 TYR 25 HB3 -0.02 -0.03 -0.10 -0.04 2.98 2.78 2zp3A1 TYR 25 HD2 -0.18 0.01 -0.31 -0.04 7.15 6.64 2zp3A1 TYR 25 HE2 -0.60 -0.15 -0.16 -0.04 6.85 5.91 2zp3A1 GLY 26 H -0.41 0.70 0.21 -0.55 8.43 8.38 2zp3A1 GLY 26 HA2 -0.24 0.07 0.37 -0.51 4.01 3.69 2zp3A1 GLY 26 HA3 -0.02 -0.17 0.46 -0.51 4.01 3.77 2zp3A1 CYS 27 H 0.03 -0.06 0.20 -0.55 8.50 8.12 2zp3A1 CYS 27 HA -0.11 0.23 0.69 -0.75 4.58 4.64 2zp3A1 CYS 27 HB2 0.03 -0.12 -0.06 -0.04 2.97 2.78 2zp3A1 CYS 27 HB3 -0.30 0.29 0.09 -0.04 2.97 3.01 2zp3A1 TYR 28 H 0.20 -0.13 0.06 -0.55 8.29 7.87 2zp3A1 TYR 28 HA 0.06 0.37 1.06 -0.75 4.56 5.29 2zp3A1 TYR 28 HB2 0.07 -0.01 0.01 -0.04 3.06 3.09 2zp3A1 TYR 28 HB3 0.09 0.06 -0.25 -0.04 2.98 2.84 2zp3A1 TYR 28 HD2 0.04 -0.07 -0.15 -0.04 7.15 6.93 2zp3A1 TYR 28 HE2 0.02 0.04 -0.43 -0.04 6.85 6.44 2zp3A1 CYS 29 H 0.19 0.18 0.05 -0.55 8.50 8.37 2zp3A1 CYS 29 HA 0.18 0.08 0.66 -0.75 4.58 4.75 2zp3A1 CYS 29 HB2 0.22 0.06 0.21 -0.04 2.97 3.42 2zp3A1 CYS 29 HB3 0.09 0.30 0.04 -0.04 2.97 3.36 2zp3A1 GLY 30 H 0.17 0.46 0.32 -0.55 8.43 8.83 2zp3A1 GLY 30 HA2 0.08 -0.03 0.34 -0.51 4.01 3.89 2zp3A1 GLY 30 HA3 0.07 0.02 0.66 -0.51 4.01 4.25 2zp3A1 LEU 31 H 0.03 0.06 0.11 -0.55 8.37 8.03 2zp3A1 LEU 31 HA 0.09 0.01 0.55 -0.75 4.35 4.25 2zp3A1 LEU 31 HB2 0.00 -0.03 0.12 -0.04 1.64 1.69 2zp3A1 LEU 31 HB3 0.02 0.01 0.10 -0.04 1.64 1.74 2zp3A1 LEU 31 HG 0.07 -0.03 0.06 -0.04 1.64 1.69 2zp3A1 LEU 31 HD13 0.02 -0.00 0.00 -0.04 0.93 0.91 2zp3A1 LEU 31 HD23 0.06 0.04 -0.23 -0.04 0.89 0.71 2zp3A1 GLY 32 H 0.15 0.02 0.21 -0.55 8.43 8.26 2zp3A1 GLY 32 HA2 0.10 -0.01 0.36 -0.51 4.01 3.95 2zp3A1 GLY 32 HA3 0.05 -0.01 0.40 -0.51 4.01 3.94 2zp3A1 GLY 33 H -0.02 0.11 0.16 -0.55 8.43 8.14 2zp3A1 GLY 33 HA2 -0.29 0.26 0.43 -0.51 4.01 3.90 2zp3A1 GLY 33 HA3 -0.26 0.07 0.57 -0.51 4.01 3.88 2zp3A1 SER 34 H -0.70 0.47 0.18 -0.55 8.46 7.86 2zp3A1 SER 34 HA -0.04 0.06 0.51 -0.75 4.49 4.27 2zp3A1 SER 34 HB2 -0.03 -0.06 0.11 -0.04 3.95 3.92 2zp3A1 SER 34 HB3 -0.06 0.07 -0.12 -0.04 3.93 3.78 2zp3A1 GLY 35 H 0.06 0.08 0.12 -0.55 8.43 8.15 2zp3A1 GLY 35 HA2 0.05 0.00 0.32 -0.51 4.01 3.87 2zp3A1 GLY 35 HA3 0.01 0.09 0.62 -0.51 4.01 4.22 2zp3A1 THR 36 H 0.06 0.15 0.15 -0.55 8.28 8.10 2zp3A1 THR 36 HA 0.10 0.17 0.74 -0.75 4.39 4.65 2zp3A1 THR 36 HB 0.03 0.01 0.11 -0.04 4.32 4.43 2zp3A1 THR 36 HG23 0.02 0.05 -0.06 -0.04 1.22 1.20 2zp3A1 PRO 37 HA 0.17 -0.10 0.37 -0.51 4.44 4.38 2zp3A1 PRO 37 HB2 0.00 0.05 -0.03 -0.04 2.28 2.26 2zp3A1 PRO 37 HB3 0.02 -0.11 -0.23 -0.04 2.02 1.65 2zp3A1 PRO 37 HG2 -0.13 0.04 0.03 -0.04 2.03 1.92 2zp3A1 PRO 37 HG3 -0.29 0.07 -0.05 -0.04 2.03 1.72 2zp3A1 PRO 37 HD2 0.00 0.08 0.16 -0.04 3.68 3.89 2zp3A1 PRO 37 HD3 0.04 0.30 0.22 -0.04 3.65 4.17 2zp3A1 VAL 38 H -0.04 -0.06 0.24 -0.55 8.24 7.82 2zp3A1 VAL 38 HA -0.09 0.25 0.59 -0.75 4.13 4.13 2zp3A1 VAL 38 HB -0.70 0.03 0.10 -0.04 2.12 1.51 2zp3A1 VAL 38 HG13 -0.18 0.03 0.05 -0.04 0.97 0.83 2zp3A1 VAL 38 HG23 -0.56 -0.05 0.09 -0.04 0.95 0.39 2zp3A1 ASP 39 H -0.01 0.03 0.02 -0.55 8.40 7.89 2zp3A1 ASP 39 HA 0.04 0.26 0.44 -0.75 4.63 4.61 2zp3A1 ASP 39 HB2 0.11 -0.04 0.20 -0.04 2.71 2.94 2zp3A1 ASP 39 HB3 0.15 0.24 -0.04 -0.04 2.70 3.01 2zp3A1 ASP 40 H 0.06 0.25 0.15 -0.55 8.40 8.31 2zp3A1 ASP 40 HA 0.03 0.10 0.41 -0.75 4.63 4.42 2zp3A1 ASP 40 HB2 0.05 0.04 0.14 -0.04 2.71 2.90 2zp3A1 ASP 40 HB3 0.04 0.10 0.05 -0.04 2.70 2.85 2zp3A1 LEU 41 H 0.07 0.11 -0.15 -0.55 8.37 7.85 2zp3A1 LEU 41 HA 0.02 0.20 0.45 -0.75 4.35 4.26 2zp3A1 LEU 41 HB2 -0.05 0.31 0.09 -0.04 1.64 1.95 2zp3A1 LEU 41 HB3 -0.03 -0.16 0.07 -0.04 1.64 1.48 2zp3A1 LEU 41 HG -0.53 -0.06 -0.24 -0.04 1.64 0.77 2zp3A1 LEU 41 HD13 -0.47 0.03 0.02 -0.04 0.93 0.46 2zp3A1 LEU 41 HD23 -0.64 0.03 -0.03 -0.04 0.89 0.21 2zp3A1 ASP 42 H 0.13 0.04 -0.21 -0.55 8.40 7.80 2zp3A1 ASP 42 HA 0.16 0.10 0.38 -0.75 4.63 4.52 2zp3A1 ASP 42 HB2 0.12 0.02 0.17 -0.04 2.71 2.98 2zp3A1 ASP 42 HB3 0.07 0.06 0.15 -0.04 2.70 2.94 2zp3A1 ARG 43 H 0.04 0.39 -0.34 -0.55 8.46 8.00 2zp3A1 ARG 43 HA -0.07 0.02 0.43 -0.75 4.34 3.96 2zp3A1 ARG 43 HB2 -0.00 0.02 0.04 -0.04 1.90 1.91 2zp3A1 ARG 43 HB3 0.02 0.18 0.11 -0.04 1.80 2.06 2zp3A1 ARG 43 HG2 -0.02 0.02 -0.10 -0.04 1.67 1.53 2zp3A1 ARG 43 HG3 -0.05 -0.04 0.05 -0.04 1.67 1.59 2zp3A1 ARG 43 HD2 -0.00 0.00 -0.03 -0.04 3.22 3.15 2zp3A1 ARG 43 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 2zp3A1 CYS 44 H 0.07 0.44 -0.24 -0.55 8.50 8.23 2zp3A1 CYS 44 HA 0.07 0.02 0.41 -0.75 4.58 4.32 2zp3A1 CYS 44 HB2 0.27 0.23 0.17 -0.04 2.97 3.60 2zp3A1 CYS 44 HB3 0.34 -0.03 -0.00 -0.04 2.97 3.24 2zp3A1 CYS 45 H 0.15 0.38 -0.27 -0.55 8.50 8.21 2zp3A1 CYS 45 HA 0.28 0.04 0.44 -0.75 4.58 4.58 2zp3A1 CYS 45 HB2 0.20 0.01 -0.01 -0.04 2.97 3.13 2zp3A1 CYS 45 HB3 0.25 0.17 -0.35 -0.04 2.97 3.00 2zp3A1 GLN 46 H -0.04 0.41 -0.15 -0.55 8.47 8.15 2zp3A1 GLN 46 HA -0.27 0.07 0.42 -0.75 4.36 3.83 2zp3A1 GLN 46 HB2 -1.02 -0.02 0.07 -0.04 2.15 1.13 2zp3A1 GLN 46 HB3 -0.30 0.08 0.16 -0.04 2.02 1.92 2zp3A1 GLN 46 HG2 -0.28 -0.04 -0.21 -0.04 2.40 1.83 2zp3A1 GLN 46 HG3 -0.89 0.01 -0.02 -0.04 2.39 1.45 2zp3A1 GLN 46 HE21 -0.11 -0.01 0.01 -0.04 6.97 6.82 2zp3A1 GLN 46 HE22 -0.29 0.03 -0.04 -0.04 7.69 7.35 2zp3A1 THR 47 H -0.04 0.63 -0.15 -0.55 8.28 8.17 2zp3A1 THR 47 HA -0.04 -0.00 0.41 -0.75 4.39 4.00 2zp3A1 THR 47 HB 0.00 0.17 0.16 -0.04 4.32 4.62 2zp3A1 THR 47 HG23 -0.03 -0.02 -0.10 -0.04 1.22 1.03 2zp3A1 HIS 48 H 0.10 0.52 -0.20 -0.55 8.41 8.29 2zp3A1 HIS 48 HA -0.15 0.00 0.41 -0.75 4.63 4.13 2zp3A1 HIS 48 HB2 -0.09 0.06 0.13 -0.04 3.26 3.32 2zp3A1 HIS 48 HB3 -0.02 0.14 0.16 -0.04 3.20 3.44 2zp3A1 HIS 48 HD2 -0.44 0.22 -0.16 -0.04 6.97 6.55 2zp3A1 HIS 48 HE1 -0.83 -0.04 -0.08 -0.04 7.75 6.76 2zp3A1 ASN 49 H 0.06 0.61 -0.21 -0.55 8.53 8.45 2zp3A1 ASN 49 HA -0.06 -0.03 0.46 -0.75 4.76 4.38 2zp3A1 ASN 49 HB2 0.19 0.13 0.12 -0.04 2.88 3.28 2zp3A1 ASN 49 HB3 0.10 0.14 0.21 -0.04 2.79 3.20 2zp3A1 ASN 49 HD21 0.19 -0.03 -0.10 -0.04 7.03 7.04 2zp3A1 ASN 49 HD22 0.40 0.04 -0.14 -0.04 7.74 8.00 2zp3A1 ASN 50 H -0.01 0.65 -0.11 -0.55 8.53 8.51 2zp3A1 ASN 50 HA 0.03 -0.01 0.41 -0.75 4.76 4.43 2zp3A1 ASN 50 HB2 -0.02 0.14 0.16 -0.04 2.88 3.13 2zp3A1 ASN 50 HB3 0.01 -0.07 0.03 -0.04 2.79 2.71 2zp3A1 ASN 50 HD21 -0.06 -0.05 -0.07 -0.04 7.03 6.81 2zp3A1 ASN 50 HD22 -0.04 -0.03 -0.05 -0.04 7.74 7.58 2zp3A1 CYS 51 H -0.05 0.53 -0.29 -0.55 8.50 8.14 2zp3A1 CYS 51 HA 0.10 -0.00 0.45 -0.75 4.58 4.37 2zp3A1 CYS 51 HB2 -0.08 0.14 0.15 -0.04 2.97 3.14 2zp3A1 CYS 51 HB3 -0.15 0.12 0.16 -0.04 2.97 3.06 2zp3A1 TYR 52 H 0.00 0.58 -0.09 -0.55 8.29 8.23 2zp3A1 TYR 52 HA -0.08 -0.02 0.48 -0.75 4.56 4.18 2zp3A1 TYR 52 HB2 -0.16 0.20 0.23 -0.04 3.06 3.29 2zp3A1 TYR 52 HB3 -0.11 -0.07 0.02 -0.04 2.98 2.78 2zp3A1 TYR 52 HD2 -0.34 -0.05 -0.04 -0.04 7.15 6.68 2zp3A1 TYR 52 HE2 -1.02 -0.03 -0.09 -0.04 6.85 5.67 2zp3A1 LYS 53 H 0.09 0.50 -0.21 -0.55 8.42 8.24 2zp3A1 LYS 53 HA 0.04 0.01 0.43 -0.75 4.32 4.05 2zp3A1 LYS 53 HB2 0.04 0.12 0.16 -0.04 1.87 2.15 2zp3A1 LYS 53 HB3 0.03 -0.04 0.00 -0.04 1.79 1.74 2zp3A1 LYS 53 HG2 0.07 -0.07 0.02 -0.04 1.46 1.44 2zp3A1 LYS 53 HG3 0.07 0.11 -0.02 -0.04 1.46 1.58 2zp3A1 LYS 53 HD2 0.04 -0.02 0.00 -0.04 1.69 1.67 2zp3A1 LYS 53 HD3 0.06 -0.03 -0.00 -0.04 1.68 1.67 2zp3A1 LYS 53 HE2 0.05 0.00 -0.02 -0.04 2.99 2.98 2zp3A1 LYS 53 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.96 2zp3A1 GLN 54 H 0.06 0.48 -0.21 -0.55 8.47 8.25 2zp3A1 GLN 54 HA -0.04 0.02 0.43 -0.75 4.36 4.02 2zp3A1 GLN 54 HB2 0.06 0.07 0.13 -0.04 2.15 2.37 2zp3A1 GLN 54 HB3 0.18 0.13 0.15 -0.04 2.02 2.44 2zp3A1 GLN 54 HG2 0.11 -0.02 -0.00 -0.04 2.40 2.44 2zp3A1 GLN 54 HG3 -0.16 -0.04 -0.12 -0.04 2.39 2.03 2zp3A1 GLN 54 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.90 2zp3A1 GLN 54 HE22 0.02 0.01 0.00 -0.04 7.69 7.68 2zp3A1 ALA 55 H 0.05 0.48 -0.20 -0.55 8.40 8.18 2zp3A1 ALA 55 HA -0.65 -0.05 0.41 -0.75 4.34 3.30 2zp3A1 ALA 55 HB3 0.05 0.04 0.12 -0.04 1.41 1.58 2zp3A1 LYS 56 H -0.08 0.57 -0.07 -0.55 8.42 8.28 2zp3A1 LYS 56 HA -0.09 -0.00 0.33 -0.75 4.32 3.80 2zp3A1 LYS 56 HB2 -0.03 0.13 0.08 -0.04 1.87 2.01 2zp3A1 LYS 56 HB3 -0.03 -0.04 0.07 -0.04 1.79 1.75 2zp3A1 LYS 56 HG2 -0.07 -0.06 0.08 -0.04 1.46 1.36 2zp3A1 LYS 56 HG3 -0.05 0.28 0.13 -0.04 1.46 1.78 2zp3A1 LYS 56 HD2 0.00 -0.09 0.03 -0.04 1.69 1.59 2zp3A1 LYS 56 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2zp3A1 LYS 56 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 2zp3A1 LYS 56 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 2zp3A1 LYS 57 H -0.11 0.31 -0.74 -0.55 8.42 7.33 2zp3A1 LYS 57 HA -0.06 0.10 0.67 -0.75 4.32 4.28 2zp3A1 LYS 57 HB2 -0.08 0.15 0.10 -0.04 1.87 2.00 2zp3A1 LYS 57 HB3 -0.06 -0.11 0.12 -0.04 1.79 1.70 2zp3A1 LYS 57 HG2 -0.03 -0.05 -0.02 -0.04 1.46 1.32 2zp3A1 LYS 57 HG3 -0.04 0.19 -0.01 -0.04 1.46 1.57 2zp3A1 LYS 57 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.61 2zp3A1 LYS 57 HD3 -0.03 -0.06 0.01 -0.04 1.68 1.56 2zp3A1 LYS 57 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.87 2zp3A1 LYS 57 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2zp3A1 LEU 58 H -0.18 0.64 -0.11 -0.55 8.37 8.17 2zp3A1 LEU 58 HA -0.13 0.05 0.64 -0.75 4.35 4.15 2zp3A1 LEU 58 HB2 -0.28 0.36 0.28 -0.04 1.64 1.96 2zp3A1 LEU 58 HB3 -0.18 -0.29 0.03 -0.04 1.64 1.15 2zp3A1 LEU 58 HG -0.22 -0.07 0.07 -0.04 1.64 1.37 2zp3A1 LEU 58 HD13 -0.34 0.10 -0.04 -0.04 0.93 0.61 2zp3A1 LEU 58 HD23 -0.69 -0.02 0.01 -0.04 0.89 0.15 2zp3A1 ASP 59 H -0.08 0.18 0.21 -0.55 8.40 8.17 2zp3A1 ASP 59 HA -0.05 0.14 0.38 -0.75 4.63 4.35 2zp3A1 ASP 59 HB2 -0.04 -0.07 0.16 -0.04 2.71 2.71 2zp3A1 ASP 59 HB3 -0.03 0.03 0.02 -0.04 2.70 2.67 2zp3A1 SER 60 H -0.07 0.07 -0.20 -0.55 8.46 7.71 2zp3A1 SER 60 HA -0.03 0.11 0.41 -0.75 4.49 4.23 2zp3A1 SER 60 HB2 -0.03 -0.16 0.06 -0.04 3.95 3.79 2zp3A1 SER 60 HB3 -0.03 0.04 0.09 -0.04 3.93 3.98 2zp3A1 CYS 61 H -0.08 0.41 -0.33 -0.55 8.50 7.95 2zp3A1 CYS 61 HA -0.04 0.02 0.73 -0.75 4.58 4.53 2zp3A1 CYS 61 HB2 -0.10 0.28 0.10 -0.04 2.97 3.21 2zp3A1 CYS 61 HB3 -0.08 0.02 -0.02 -0.04 2.97 2.86 2zp3A1 LYS 62 H -0.05 0.35 -0.11 -0.55 8.42 8.05 2zp3A1 LYS 62 HA -0.03 0.12 0.41 -0.75 4.32 4.07 2zp3A1 LYS 62 HB2 -0.03 0.06 0.07 -0.04 1.87 1.92 2zp3A1 LYS 62 HB3 -0.02 -0.05 0.09 -0.04 1.79 1.76 2zp3A1 LYS 62 HG2 -0.04 0.07 0.02 -0.04 1.46 1.47 2zp3A1 LYS 62 HG3 -0.05 0.18 -0.12 -0.04 1.46 1.43 2zp3A1 LYS 62 HD2 -0.03 -0.08 -0.06 -0.04 1.69 1.47 2zp3A1 LYS 62 HD3 -0.03 -0.06 -0.01 -0.04 1.68 1.55 2zp3A1 LYS 62 HE2 -0.03 0.04 0.01 -0.04 2.99 2.96 2zp3A1 LYS 62 HE3 -0.05 0.12 -0.22 -0.04 2.99 2.80 2zp3A1 VAL 63 H -0.03 0.11 -0.66 -0.55 8.24 7.11 2zp3A1 VAL 63 HA -0.01 0.10 0.50 -0.75 4.13 3.96 2zp3A1 VAL 63 HB -0.01 0.08 0.03 -0.04 2.12 2.18 2zp3A1 VAL 63 HG13 -0.01 -0.03 -0.01 -0.04 0.97 0.88 2zp3A1 VAL 63 HG23 -0.02 0.02 -0.00 -0.04 0.95 0.91 2zp3A1 LEU 64 H -0.02 0.41 -0.19 -0.55 8.37 8.03 2zp3A1 LEU 64 HA -0.00 0.14 1.03 -0.75 4.35 4.76 2zp3A1 LEU 64 HB2 -0.00 -0.11 0.04 -0.04 1.64 1.53 2zp3A1 LEU 64 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.61 2zp3A1 LEU 64 HG -0.02 0.03 0.16 -0.04 1.64 1.77 2zp3A1 LEU 64 HD13 -0.02 0.02 0.13 -0.04 0.93 1.02 2zp3A1 LEU 64 HD23 0.00 -0.04 0.01 -0.04 0.89 0.82 2zp3A1 VAL 65 H -0.00 0.15 0.11 -0.55 8.24 7.95 2zp3A1 VAL 65 HA -0.00 0.18 0.44 -0.75 4.13 3.99 2zp3A1 VAL 65 HB 0.00 0.04 0.09 -0.04 2.12 2.21 2zp3A1 VAL 65 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.89 2zp3A1 VAL 65 HG23 0.01 -0.01 0.12 -0.04 0.95 1.03 2zp3A1 ASP 66 H -0.00 0.12 -0.80 -0.55 8.40 7.17 2zp3A1 ASP 66 HA 0.02 0.13 0.90 -0.75 4.63 4.92 2zp3A1 ASP 66 HB2 0.01 -0.02 -0.03 -0.04 2.71 2.62 2zp3A1 ASP 66 HB3 0.02 0.02 -0.24 -0.04 2.70 2.45 2zp3A1 ASN 67 H 0.03 0.10 0.11 -0.55 8.53 8.23 2zp3A1 ASN 67 HA -0.02 0.25 0.51 -0.75 4.76 4.75 2zp3A1 ASN 67 HB2 0.07 0.04 0.12 -0.04 2.88 3.06 2zp3A1 ASN 67 HB3 0.05 0.10 0.10 -0.04 2.79 3.00 2zp3A1 ASN 67 HD21 0.09 0.02 0.02 -0.04 7.03 7.12 2zp3A1 ASN 67 HD22 0.07 0.10 0.06 -0.04 7.74 7.92 2zp3A1 PRO 68 HA -0.23 0.12 0.40 -0.51 4.44 4.22 2zp3A1 PRO 68 HB2 -0.91 -0.00 0.05 -0.04 2.28 1.38 2zp3A1 PRO 68 HB3 -1.32 0.06 0.11 -0.04 2.02 0.82 2zp3A1 PRO 68 HG2 -0.39 0.09 0.12 -0.04 2.03 1.81 2zp3A1 PRO 68 HG3 -0.33 0.07 0.12 -0.04 2.03 1.84 2zp3A1 PRO 68 HD2 -0.08 0.08 0.21 -0.04 3.68 3.84 2zp3A1 PRO 68 HD3 -0.10 0.23 0.25 -0.04 3.65 3.98 2zp3A1 TYR 69 H 0.09 0.07 -0.43 -0.55 8.29 7.47 2zp3A1 TYR 69 HA 0.18 0.15 0.59 -0.75 4.56 4.73 2zp3A1 TYR 69 HB2 0.13 0.01 0.03 -0.04 3.06 3.18 2zp3A1 TYR 69 HB3 0.15 -0.02 0.08 -0.04 2.98 3.14 2zp3A1 TYR 69 HD2 0.25 -0.05 0.01 -0.04 7.15 7.31 2zp3A1 TYR 69 HE2 0.31 0.02 -0.03 -0.04 6.85 7.11 2zp3A1 THR 70 H 0.10 0.68 -0.14 -0.55 8.28 8.37 2zp3A1 THR 70 HA 0.11 0.12 0.91 -0.75 4.39 4.77 2zp3A1 THR 70 HB 0.05 0.00 0.12 -0.04 4.32 4.45 2zp3A1 THR 70 HG23 0.10 -0.01 -0.09 -0.04 1.22 1.18 2zp3A1 ASN 71 H 0.03 0.23 -0.16 -0.55 8.53 8.09 2zp3A1 ASN 71 HA 0.02 0.01 0.55 -0.75 4.76 4.59 2zp3A1 ASN 71 HB2 -0.01 0.09 -0.24 -0.04 2.88 2.68 2zp3A1 ASN 71 HB3 0.00 0.03 0.03 -0.04 2.79 2.81 2zp3A1 ASN 71 HD21 0.02 -0.14 -0.12 -0.04 7.03 6.74 2zp3A1 ASN 71 HD22 -0.02 0.04 -0.12 -0.04 7.74 7.60 2zp3A1 ASN 72 H 0.02 0.12 0.17 -0.55 8.53 8.29 2zp3A1 ASN 72 HA -0.09 0.14 0.49 -0.75 4.76 4.55 2zp3A1 ASN 72 HB2 0.00 -0.05 0.12 -0.04 2.88 2.92 2zp3A1 ASN 72 HB3 -0.01 0.04 -0.00 -0.04 2.79 2.78 2zp3A1 ASN 72 HD21 -0.02 -0.01 0.03 -0.04 7.03 6.99 2zp3A1 ASN 72 HD22 -0.01 -0.03 0.07 -0.04 7.74 7.73 2zp3A1 TYR 73 H -0.37 0.25 0.23 -0.55 8.29 7.84 2zp3A1 TYR 73 HA 0.06 0.10 0.76 -0.75 4.56 4.72 2zp3A1 TYR 73 HB2 0.06 -0.08 0.08 -0.04 3.06 3.08 2zp3A1 TYR 73 HB3 0.04 0.03 -0.03 -0.04 2.98 2.97 2zp3A1 TYR 73 HD2 0.10 0.02 -0.38 -0.04 7.15 6.85 2zp3A1 TYR 73 HE2 -0.07 0.00 -0.18 -0.04 6.85 6.56 2zp3A1 SER 74 H 0.28 0.13 0.13 -0.55 8.46 8.46 2zp3A1 SER 74 HA 0.23 0.24 1.02 -0.75 4.49 5.22 2zp3A1 SER 74 HB2 0.10 0.05 -0.06 -0.04 3.95 4.00 2zp3A1 SER 74 HB3 0.12 -0.09 0.06 -0.04 3.93 3.98 2zp3A1 TYR 75 H 0.12 0.36 0.25 -0.55 8.29 8.48 2zp3A1 TYR 75 HA 0.08 0.13 0.72 -0.75 4.56 4.74 2zp3A1 TYR 75 HB2 0.09 0.06 0.00 -0.04 3.06 3.17 2zp3A1 TYR 75 HB3 0.26 -0.03 -0.30 -0.04 2.98 2.87 2zp3A1 TYR 75 HD2 0.17 0.02 -0.19 -0.04 7.15 7.11 2zp3A1 TYR 75 HE2 0.07 -0.00 -0.18 -0.04 6.85 6.70 2zp3A1 SER 76 H 0.15 0.48 0.32 -0.55 8.46 8.87 2zp3A1 SER 76 HA -0.35 0.17 0.89 -0.75 4.49 4.45 2zp3A1 SER 76 HB2 -0.06 0.05 0.04 -0.04 3.95 3.95 2zp3A1 SER 76 HB3 -0.05 -0.03 -0.15 -0.04 3.93 3.66 2zp3A1 CYS 77 H -0.08 0.23 0.18 -0.55 8.50 8.29 2zp3A1 CYS 77 HA 0.10 0.36 0.87 -0.75 4.58 5.15 2zp3A1 CYS 77 HB2 0.18 0.02 -0.07 -0.04 2.97 3.06 2zp3A1 CYS 77 HB3 0.03 -0.03 0.10 -0.04 2.97 3.03 2zp3A1 SER 78 H 0.03 0.56 0.16 -0.55 8.46 8.67 2zp3A1 SER 78 HA 0.01 0.07 0.66 -0.75 4.49 4.48 2zp3A1 SER 78 HB2 0.00 0.04 -0.25 -0.04 3.95 3.70 2zp3A1 SER 78 HB3 0.01 0.04 -0.01 -0.04 3.93 3.93 2zp3A1 ASN 79 H 0.01 0.17 0.13 -0.55 8.53 8.29 2zp3A1 ASN 79 HA 0.01 0.04 0.34 -0.75 4.76 4.39 2zp3A1 ASN 79 HB2 0.01 -0.05 -0.07 -0.04 2.88 2.73 2zp3A1 ASN 79 HB3 0.01 0.19 0.05 -0.04 2.79 3.00 2zp3A1 ASN 79 HD21 0.00 -0.01 0.05 -0.04 7.03 7.03 2zp3A1 ASN 79 HD22 0.00 0.02 0.06 -0.04 7.74 7.79 2zp3A1 ASN 80 H 0.01 -0.02 -0.24 -0.55 8.53 7.73 2zp3A1 ASN 80 HA 0.02 0.05 0.23 -0.75 4.76 4.30 2zp3A1 ASN 80 HB2 0.01 0.11 0.02 -0.04 2.88 2.98 2zp3A1 ASN 80 HB3 0.01 0.17 0.26 -0.04 2.79 3.19 2zp3A1 ASN 80 HD21 0.00 -0.12 0.02 -0.04 7.03 6.90 2zp3A1 ASN 80 HD22 0.01 0.58 0.15 -0.04 7.74 8.44 2zp3A1 GLU 81 H 0.02 0.14 -0.42 -0.55 8.60 7.80 2zp3A1 GLU 81 HA 0.01 0.17 0.88 -0.75 4.29 4.60 2zp3A1 GLU 81 HB2 0.02 0.04 0.06 -0.04 2.09 2.17 2zp3A1 GLU 81 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.92 2zp3A1 GLU 81 HG2 0.01 0.06 -0.12 -0.04 2.34 2.24 2zp3A1 GLU 81 HG3 0.01 0.24 -0.16 -0.04 2.34 2.39 2zp3A1 ILE 82 H 0.02 0.19 0.12 -0.55 8.25 8.03 2zp3A1 ILE 82 HA 0.13 0.27 0.86 -0.75 4.18 4.69 2zp3A1 ILE 82 HB 0.00 -0.00 0.10 -0.04 1.89 1.95 2zp3A1 ILE 82 HG12 0.08 -0.00 -0.09 -0.04 1.49 1.44 2zp3A1 ILE 82 HG13 0.03 0.00 -0.15 -0.04 1.21 1.05 2zp3A1 ILE 82 HG23 0.05 -0.03 -0.19 -0.04 0.93 0.72 2zp3A1 ILE 82 HD13 -0.05 0.05 -0.04 -0.04 0.88 0.80 2zp3A1 THR 83 H 0.16 0.51 0.29 -0.55 8.28 8.69 2zp3A1 THR 83 HA 0.03 0.18 0.95 -0.75 4.39 4.80 2zp3A1 THR 83 HB 0.05 -0.08 0.07 -0.04 4.32 4.32 2zp3A1 THR 83 HG23 0.02 0.02 -0.16 -0.04 1.22 1.06 2zp3A1 CYS 84 H 0.01 0.18 0.09 -0.55 8.50 8.24 2zp3A1 CYS 84 HA 0.09 0.10 0.75 -0.75 4.58 4.77 2zp3A1 CYS 84 HB2 -0.05 -0.00 0.09 -0.04 2.97 2.97 2zp3A1 CYS 84 HB3 -0.06 0.06 0.02 -0.04 2.97 2.95 2zp3A1 SER 85 H 0.10 0.51 0.29 -0.55 8.46 8.81 2zp3A1 SER 85 HA 0.04 0.11 0.48 -0.75 4.49 4.37 2zp3A1 SER 85 HB2 0.07 0.06 -0.10 -0.04 3.95 3.94 2zp3A1 SER 85 HB3 0.08 0.01 0.06 -0.04 3.93 4.04 2zp3A1 SER 86 H 0.02 0.17 0.16 -0.55 8.46 8.27 2zp3A1 SER 86 HA 0.01 0.16 0.45 -0.75 4.49 4.36 2zp3A1 SER 86 HB2 0.01 0.03 0.11 -0.04 3.95 4.06 2zp3A1 SER 86 HB3 0.01 0.04 0.12 -0.04 3.93 4.05 2zp3A1 GLU 87 H 0.03 -0.03 -0.37 -0.55 8.60 7.68 2zp3A1 GLU 87 HA 0.02 0.15 0.46 -0.75 4.29 4.17 2zp3A1 GLU 87 HB2 0.04 -0.05 -0.02 -0.04 2.09 2.02 2zp3A1 GLU 87 HB3 0.03 0.02 0.05 -0.04 1.99 2.05 2zp3A1 GLU 87 HG2 0.02 -0.07 -0.05 -0.04 2.34 2.20 2zp3A1 GLU 87 HG3 0.02 0.02 -0.02 -0.04 2.34 2.32 2zp3A1 ASN 88 H 0.04 0.35 -0.50 -0.55 8.53 7.87 2zp3A1 ASN 88 HA 0.06 -0.01 0.52 -0.75 4.76 4.57 2zp3A1 ASN 88 HB2 0.03 0.22 0.08 -0.04 2.88 3.16 2zp3A1 ASN 88 HB3 0.04 -0.04 -0.15 -0.04 2.79 2.60 2zp3A1 ASN 88 HD21 0.13 0.28 0.21 -0.04 7.03 7.61 2zp3A1 ASN 88 HD22 0.00 0.04 0.05 -0.04 7.74 7.80 2zp3A1 ASN 89 H 0.04 0.06 0.18 -0.55 8.53 8.27 2zp3A1 ASN 89 HA 0.02 0.22 0.59 -0.75 4.76 4.83 2zp3A1 ASN 89 HB2 0.02 -0.05 0.13 -0.04 2.88 2.94 2zp3A1 ASN 89 HB3 0.01 -0.07 0.17 -0.04 2.79 2.86 2zp3A1 ASN 89 HD21 0.01 0.05 0.04 -0.04 7.03 7.09 2zp3A1 ASN 89 HD22 0.02 -0.03 0.06 -0.04 7.74 7.75 2zp3A1 ALA 90 H 0.01 0.18 0.14 -0.55 8.40 8.19 2zp3A1 ALA 90 HA 0.02 0.12 0.30 -0.75 4.34 4.03 2zp3A1 ALA 90 HB3 -0.00 0.02 0.11 -0.04 1.41 1.49 2zp3A1 CYS 91 H 0.00 0.14 -0.15 -0.55 8.50 7.95 2zp3A1 CYS 91 HA -0.00 0.08 0.39 -0.75 4.58 4.30 2zp3A1 CYS 91 HB2 -0.03 0.05 -0.35 -0.04 2.97 2.60 2zp3A1 CYS 91 HB3 -0.00 -0.02 0.03 -0.04 2.97 2.94 2zp3A1 GLU 92 H 0.03 0.07 -0.15 -0.55 8.60 8.01 2zp3A1 GLU 92 HA 0.08 0.11 0.32 -0.75 4.29 4.05 2zp3A1 GLU 92 HB2 0.07 -0.05 0.13 -0.04 2.09 2.19 2zp3A1 GLU 92 HB3 0.16 -0.05 0.06 -0.04 1.99 2.12 2zp3A1 GLU 92 HG2 0.10 0.25 0.10 -0.04 2.34 2.76 2zp3A1 GLU 92 HG3 0.08 0.03 -0.05 -0.04 2.34 2.36 2zp3A1 ALA 93 H 0.03 0.64 -0.34 -0.55 8.40 8.18 2zp3A1 ALA 93 HA -0.07 0.01 0.40 -0.75 4.34 3.93 2zp3A1 ALA 93 HB3 0.01 0.04 -0.09 -0.04 1.41 1.33 2zp3A1 PHE 94 H 0.12 0.49 -0.14 -0.55 8.34 8.26 2zp3A1 PHE 94 HA -0.08 0.02 0.43 -0.75 4.62 4.24 2zp3A1 PHE 94 HB2 -0.06 0.05 0.16 -0.04 3.15 3.25 2zp3A1 PHE 94 HB3 -0.08 0.09 0.17 -0.04 3.06 3.20 2zp3A1 PHE 94 HD2 -0.08 -0.00 -0.10 -0.04 7.28 7.06 2zp3A1 PHE 94 HE2 -0.05 0.14 0.01 -0.04 7.38 7.44 2zp3A1 PHE 94 HZ -0.04 0.01 -0.02 -0.04 7.32 7.22 2zp3A1 ILE 95 H 0.04 0.55 -0.09 -0.55 8.25 8.20 2zp3A1 ILE 95 HA -0.08 0.01 0.42 -0.75 4.18 3.78 2zp3A1 ILE 95 HB -0.00 0.09 0.11 -0.04 1.89 2.04 2zp3A1 ILE 95 HG12 -0.02 0.14 0.06 -0.04 1.49 1.63 2zp3A1 ILE 95 HG13 -0.12 0.00 0.00 -0.04 1.21 1.05 2zp3A1 ILE 95 HG23 -0.06 0.02 -0.08 -0.04 0.93 0.76 2zp3A1 ILE 95 HD13 -0.37 -0.02 0.03 -0.04 0.88 0.48 2zp3A1 CYS 96 H -0.34 0.57 -0.20 -0.55 8.50 7.98 2zp3A1 CYS 96 HA -1.21 0.01 0.33 -0.75 4.58 2.96 2zp3A1 CYS 96 HB2 -0.74 0.09 0.13 -0.04 2.97 2.41 2zp3A1 CYS 96 HB3 -0.33 0.12 0.14 -0.04 2.97 2.86 2zp3A1 ASN 97 H -0.29 0.54 -0.24 -0.55 8.53 8.00 2zp3A1 ASN 97 HA -0.20 -0.03 0.41 -0.75 4.76 4.18 2zp3A1 ASN 97 HB2 -0.23 0.07 0.13 -0.04 2.88 2.81 2zp3A1 ASN 97 HB3 -0.42 0.14 0.12 -0.04 2.79 2.59 2zp3A1 ASN 97 HD21 -0.18 -0.02 -0.05 -0.04 7.03 6.74 2zp3A1 ASN 97 HD22 -0.37 0.05 -0.10 -0.04 7.74 7.28 2zp3A1 CYS 98 H -0.32 0.51 -0.16 -0.55 8.50 7.98 2zp3A1 CYS 98 HA -0.21 -0.01 0.39 -0.75 4.58 4.00 2zp3A1 CYS 98 HB2 -0.05 0.18 0.17 -0.04 2.97 3.24 2zp3A1 CYS 98 HB3 -0.19 -0.04 -0.01 -0.04 2.97 2.69 2zp3A1 ASP 99 H -0.18 0.57 -0.18 -0.55 8.40 8.06 2zp3A1 ASP 99 HA -0.53 0.01 0.43 -0.75 4.63 3.78 2zp3A1 ASP 99 HB2 -0.16 0.13 0.09 -0.04 2.71 2.74 2zp3A1 ASP 99 HB3 -0.06 -0.08 -0.05 -0.04 2.70 2.47 2zp3A1 ARG 100 H -0.19 0.64 -0.08 -0.55 8.46 8.28 2zp3A1 ARG 100 HA -0.10 -0.01 0.37 -0.75 4.34 3.85 2zp3A1 ARG 100 HB2 -0.13 -0.01 0.04 -0.04 1.90 1.77 2zp3A1 ARG 100 HB3 -0.13 0.08 0.15 -0.04 1.80 1.86 2zp3A1 ARG 100 HG2 -0.08 0.01 -0.22 -0.04 1.67 1.34 2zp3A1 ARG 100 HG3 -0.06 -0.05 -0.00 -0.04 1.67 1.51 2zp3A1 ARG 100 HD2 -0.04 -0.10 -0.19 -0.04 3.22 2.85 2zp3A1 ARG 100 HD3 -0.07 -0.02 -0.04 -0.04 3.22 3.05 2zp3A1 ASN 101 H -0.14 0.66 -0.13 -0.55 8.53 8.37 2zp3A1 ASN 101 HA -0.10 0.00 0.39 -0.75 4.76 4.30 2zp3A1 ASN 101 HB2 -0.12 0.16 0.15 -0.04 2.88 3.03 2zp3A1 ASN 101 HB3 -0.09 -0.06 -0.02 -0.04 2.79 2.58 2zp3A1 ASN 101 HD21 -0.12 -0.05 -0.03 -0.04 7.03 6.79 2zp3A1 ASN 101 HD22 -0.13 -0.01 -0.03 -0.04 7.74 7.53 2zp3A1 ALA 102 H -0.16 0.47 -0.23 -0.55 8.40 7.93 2zp3A1 ALA 102 HA -0.28 0.00 0.45 -0.75 4.34 3.76 2zp3A1 ALA 102 HB3 -0.38 0.02 0.08 -0.04 1.41 1.09 2zp3A1 ALA 103 H -0.19 0.66 -0.10 -0.55 8.40 8.23 2zp3A1 ALA 103 HA -0.55 -0.03 0.36 -0.75 4.34 3.37 2zp3A1 ALA 103 HB3 -0.11 0.03 -0.08 -0.04 1.41 1.22 2zp3A1 ILE 104 H -0.14 0.57 -0.16 -0.55 8.25 7.97 2zp3A1 ILE 104 HA -0.06 0.05 0.40 -0.75 4.18 3.83 2zp3A1 ILE 104 HB -0.08 0.08 0.14 -0.04 1.89 2.00 2zp3A1 ILE 104 HG12 -0.04 -0.01 0.05 -0.04 1.49 1.45 2zp3A1 ILE 104 HG13 -0.07 0.09 0.08 -0.04 1.21 1.28 2zp3A1 ILE 104 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.74 2zp3A1 ILE 104 HD13 -0.05 -0.03 -0.04 -0.04 0.88 0.72 2zp3A1 CYS 105 H -0.13 0.58 -0.13 -0.55 8.50 8.28 2zp3A1 CYS 105 HA 0.00 -0.02 0.36 -0.75 4.58 4.18 2zp3A1 CYS 105 HB2 -0.05 0.14 0.17 -0.04 2.97 3.19 2zp3A1 CYS 105 HB3 -0.04 0.08 0.18 -0.04 2.97 3.16 2zp3A1 PHE 106 H -0.10 0.71 -0.12 -0.55 8.34 8.27 2zp3A1 PHE 106 HA -0.12 -0.09 0.36 -0.75 4.62 4.02 2zp3A1 PHE 106 HB2 -0.36 0.21 0.13 -0.04 3.15 3.09 2zp3A1 PHE 106 HB3 -0.64 -0.07 -0.04 -0.04 3.06 2.26 2zp3A1 PHE 106 HD2 -0.65 -0.07 -0.04 -0.04 7.28 6.48 2zp3A1 PHE 106 HE2 -0.31 -0.08 -0.15 -0.04 7.38 6.80 2zp3A1 PHE 106 HZ -0.07 -0.03 -0.08 -0.04 7.32 7.10 2zp3A1 SER 107 H 0.02 0.42 -0.32 -0.55 8.46 8.04 2zp3A1 SER 107 HA 0.07 0.01 0.44 -0.75 4.49 4.25 2zp3A1 SER 107 HB2 0.02 0.01 0.12 -0.04 3.95 4.06 2zp3A1 SER 107 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.92 2zp3A1 LYS 108 H 0.05 0.45 -0.41 -0.55 8.42 7.95 2zp3A1 LYS 108 HA 0.03 0.16 0.94 -0.75 4.32 4.70 2zp3A1 LYS 108 HB2 0.02 0.03 0.06 -0.04 1.87 1.94 2zp3A1 LYS 108 HB3 0.02 -0.11 0.15 -0.04 1.79 1.80 2zp3A1 LYS 108 HG2 0.01 0.24 -0.09 -0.04 1.46 1.58 2zp3A1 LYS 108 HG3 0.00 -0.11 -0.06 -0.04 1.46 1.25 2zp3A1 LYS 108 HD2 0.01 -0.08 0.02 -0.04 1.69 1.59 2zp3A1 LYS 108 HD3 0.01 0.08 -0.08 -0.04 1.68 1.65 2zp3A1 LYS 108 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.90 2zp3A1 LYS 108 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.96 2zp3A1 VAL 109 H 0.07 0.38 -0.10 -0.55 8.24 8.04 2zp3A1 VAL 109 HA 0.05 0.17 0.99 -0.75 4.13 4.59 2zp3A1 VAL 109 HB 0.06 -0.17 0.03 -0.04 2.12 1.99 2zp3A1 VAL 109 HG13 0.05 0.03 -0.18 -0.04 0.97 0.83 2zp3A1 VAL 109 HG23 0.08 0.05 -0.09 -0.04 0.95 0.94 2zp3A1 PRO 110 HA 0.09 0.12 0.44 -0.51 4.44 4.58 2zp3A1 PRO 110 HB2 0.07 -0.10 -0.03 -0.04 2.28 2.18 2zp3A1 PRO 110 HB3 0.06 0.05 0.07 -0.04 2.02 2.16 2zp3A1 PRO 110 HG2 0.05 0.00 0.08 -0.04 2.03 2.12 2zp3A1 PRO 110 HG3 0.05 0.11 0.06 -0.04 2.03 2.20 2zp3A1 PRO 110 HD2 0.06 -0.08 0.21 -0.04 3.68 3.83 2zp3A1 PRO 110 HD3 0.05 0.23 0.25 -0.04 3.65 4.14 2zp3A1 TYR 111 H 0.17 0.22 0.15 -0.55 8.29 8.29 2zp3A1 TYR 111 HA 0.04 0.12 0.86 -0.75 4.56 4.82 2zp3A1 TYR 111 HB2 -0.01 0.15 -0.01 -0.04 3.06 3.15 2zp3A1 TYR 111 HB3 -0.01 -0.03 0.15 -0.04 2.98 3.06 2zp3A1 TYR 111 HD2 -0.11 -0.03 -0.17 -0.04 7.15 6.80 2zp3A1 TYR 111 HE2 -0.48 0.04 -0.12 -0.04 6.85 6.26 2zp3A1 ASN 112 H 0.02 0.19 0.01 -0.55 8.53 8.20 2zp3A1 ASN 112 HA 0.01 0.21 0.97 -0.75 4.76 5.20 2zp3A1 ASN 112 HB2 0.01 -0.03 0.15 -0.04 2.88 2.97 2zp3A1 ASN 112 HB3 -0.22 -0.02 0.05 -0.04 2.79 2.56 2zp3A1 ASN 112 HD21 0.08 0.04 -0.07 -0.04 7.03 7.04 2zp3A1 ASN 112 HD22 0.19 -0.07 -0.04 -0.04 7.74 7.78 2zp3A1 LYS 113 H 0.07 0.29 0.10 -0.55 8.42 8.32 2zp3A1 LYS 113 HA 0.06 0.11 0.35 -0.75 4.32 4.09 2zp3A1 LYS 113 HB2 0.03 -0.02 0.11 -0.04 1.87 1.94 2zp3A1 LYS 113 HB3 0.04 0.07 0.05 -0.04 1.79 1.90 2zp3A1 LYS 113 HG2 0.24 0.05 0.04 -0.04 1.46 1.74 2zp3A1 LYS 113 HG3 0.26 -0.00 0.04 -0.04 1.46 1.72 2zp3A1 LYS 113 HD2 0.04 0.02 0.02 -0.04 1.69 1.72 2zp3A1 LYS 113 HD3 0.04 0.03 0.02 -0.04 1.68 1.72 2zp3A1 LYS 113 HE2 0.06 0.02 0.06 -0.04 2.99 3.08 2zp3A1 LYS 113 HE3 0.03 -0.03 0.04 -0.04 2.99 2.98 2zp3A1 GLU 114 H -0.16 0.01 -0.40 -0.55 8.60 7.50 2zp3A1 GLU 114 HA -0.13 0.11 0.36 -0.75 4.29 3.88 2zp3A1 GLU 114 HB2 -0.46 -0.03 -0.03 -0.04 2.09 1.53 2zp3A1 GLU 114 HB3 -0.22 0.05 0.05 -0.04 1.99 1.83 2zp3A1 GLU 114 HG2 -0.12 0.04 0.02 -0.04 2.34 2.24 2zp3A1 GLU 114 HG3 -0.10 0.02 0.02 -0.04 2.34 2.23 2zp3A1 HIS 115 H -0.36 0.54 -0.32 -0.55 8.41 7.73 2zp3A1 HIS 115 HA -0.27 0.19 0.72 -0.75 4.63 4.51 2zp3A1 HIS 115 HB2 -0.98 0.11 0.08 -0.04 3.26 2.44 2zp3A1 HIS 115 HB3 -0.68 -0.20 0.17 -0.04 3.20 2.45 2zp3A1 HIS 115 HD2 -0.15 0.12 -0.09 -0.04 6.97 6.80 2zp3A1 HIS 115 HE1 -0.04 0.10 -0.05 -0.04 7.75 7.72 2zp3A1 LYS 116 H -0.20 0.46 -0.25 -0.55 8.42 7.87 2zp3A1 LYS 116 HA -0.12 0.05 0.63 -0.75 4.32 4.12 2zp3A1 LYS 116 HB2 0.03 -0.11 0.17 -0.04 1.87 1.91 2zp3A1 LYS 116 HB3 -0.02 0.05 0.14 -0.04 1.79 1.92 2zp3A1 LYS 116 HG2 0.06 -0.08 0.03 -0.04 1.46 1.42 2zp3A1 LYS 116 HG3 0.02 0.04 -0.02 -0.04 1.46 1.46 2zp3A1 LYS 116 HD2 0.14 0.02 0.08 -0.04 1.69 1.89 2zp3A1 LYS 116 HD3 0.24 -0.08 0.05 -0.04 1.68 1.85 2zp3A1 LYS 116 HE2 0.07 0.13 0.01 -0.04 2.99 3.16 2zp3A1 LYS 116 HE3 0.05 -0.17 0.04 -0.04 2.99 2.87 2zp3A1 ASN 117 H -0.03 0.82 0.40 -0.55 8.53 9.18 2zp3A1 ASN 117 HA -0.02 0.02 0.33 -0.75 4.76 4.34 2zp3A1 ASN 117 HB2 -0.03 0.14 -0.00 -0.04 2.88 2.95 2zp3A1 ASN 117 HB3 -0.02 -0.08 0.15 -0.04 2.79 2.80 2zp3A1 ASN 117 HD21 0.01 -0.00 0.05 -0.04 7.03 7.05 2zp3A1 ASN 117 HD22 0.00 0.00 0.13 -0.04 7.74 7.84 2zp3A1 LEU 118 H -0.08 0.10 -0.22 -0.55 8.37 7.62 2zp3A1 LEU 118 HA -0.05 0.07 0.27 -0.75 4.35 3.89 2zp3A1 LEU 118 HB2 -0.11 0.07 0.06 -0.04 1.64 1.62 2zp3A1 LEU 118 HB3 -0.08 0.09 -0.09 -0.04 1.64 1.51 2zp3A1 LEU 118 HG -0.05 0.12 -0.23 -0.04 1.64 1.44 2zp3A1 LEU 118 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 2zp3A1 LEU 118 HD23 -0.13 -0.03 -0.15 -0.04 0.89 0.55 2zp3A1 ASP 119 H -0.03 0.13 0.14 -0.55 8.40 8.10 2zp3A1 ASP 119 HA -0.02 0.07 0.61 -0.75 4.63 4.53 2zp3A1 ASP 119 HB2 -0.02 0.10 0.20 -0.04 2.71 2.95 2zp3A1 ASP 119 HB3 -0.02 -0.06 0.17 -0.04 2.70 2.74 2zp3A1 LYS 120 H -0.03 0.22 0.13 -0.55 8.42 8.19 2zp3A1 LYS 120 HA -0.04 0.11 0.35 -0.75 4.32 3.98 2zp3A1 LYS 120 HB2 -0.02 -0.03 0.07 -0.04 1.87 1.84 2zp3A1 LYS 120 HB3 -0.04 0.03 0.08 -0.04 1.79 1.82 2zp3A1 LYS 120 HG2 -0.03 0.13 0.04 -0.04 1.46 1.56 2zp3A1 LYS 120 HG3 -0.03 -0.01 0.02 -0.04 1.46 1.40 2zp3A1 LYS 120 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.57 2zp3A1 LYS 120 HD3 -0.06 -0.04 -0.00 -0.04 1.68 1.54 2zp3A1 LYS 120 HE2 -0.03 -0.03 -0.07 -0.04 2.99 2.82 2zp3A1 LYS 120 HE3 -0.05 0.06 -0.09 -0.04 2.99 2.86 2zp3A1 LYS 121 H -0.02 0.06 -0.40 -0.55 8.42 7.51 2zp3A1 LYS 121 HA -0.02 0.09 0.54 -0.75 4.32 4.18 2zp3A1 LYS 121 HB2 -0.01 0.03 -0.04 -0.04 1.87 1.80 2zp3A1 LYS 121 HB3 -0.01 0.02 0.07 -0.04 1.79 1.83 2zp3A1 LYS 121 HG2 -0.01 0.02 0.00 -0.04 1.46 1.43 2zp3A1 LYS 121 HG3 -0.01 -0.06 -0.00 -0.04 1.46 1.34 2zp3A1 LYS 121 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 2zp3A1 LYS 121 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 2zp3A1 LYS 121 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 2zp3A1 LYS 121 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2zp3A1 ASN 122 H -0.03 0.56 -0.36 -0.55 8.53 8.15 2zp3A1 ASN 122 HA -0.02 0.12 0.56 -0.75 4.76 4.67 2zp3A1 ASN 122 HB2 -0.04 0.08 -0.02 -0.04 2.88 2.86 2zp3A1 ASN 122 HB3 -0.03 -0.04 0.12 -0.04 2.79 2.80 2zp3A1 ASN 122 HD21 -0.01 -0.02 -0.06 -0.04 7.03 6.90 2zp3A1 ASN 122 HD22 -0.01 0.04 -0.06 -0.04 7.74 7.67 2zp3A1 CYS 123 H -0.03 0.50 -0.53 -0.55 8.50 7.88 2zp3A1 CYS 123 HA -0.03 0.19 0.79 -0.75 4.58 4.77 2zp3A1 CYS 123 HB2 -0.07 0.08 0.05 -0.04 2.97 2.99 2zp3A1 CYS 123 HB3 -0.11 0.22 0.02 -0.04 2.97 3.05