============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 5 0.840 15.122 1.697 7.484 -99.200 -91.000 TYR 10 0.840 26.805 11.536 10.415 -99.200 -91.000 HIS 14 0.900 16.594 15.553 4.950 -99.200 -91.000 TYR 22 0.840 12.488 18.637 27.071 -99.200 -91.000 HIS 23 0.900 14.077 15.326 19.285 -99.200 -91.000 PHE 24 1.000 11.148 21.696 21.244 -99.200 -91.000 TRP 34 1.040 15.513 31.226 6.031 -99.200 -91.000 TRP6 34 1.020 13.935 32.303 7.423 -99.200 -91.000 HIS 40 0.900 2.890 19.702 16.270 -99.200 -91.000 TYR 42 0.840 6.229 30.263 18.539 -99.200 -91.000 HIS 53 0.900 22.763 7.680 13.415 -99.200 -91.000 PHE 64 1.000 24.728 20.588 19.771 -99.200 -91.000 HIS 73 0.900 0.367 29.639 6.495 -99.200 -91.000 TYR 76 0.840 -0.599 26.054 14.528 -99.200 -91.000 TYR 79 0.840 -10.464 23.822 15.297 -99.200 -91.000 TYR 99 0.840 30.120 14.692 9.365 -99.200 -91.000 TRP 121 1.040 17.309 11.500 16.661 -99.200 -91.000 TRP6 121 1.020 17.591 13.403 15.280 -99.200 -91.000 TYR 144 0.840 -10.127 14.281 1.195 -99.200 -91.000 TYR 151 0.840 -6.762 10.402 11.681 -99.200 -91.000 PHE 160 1.000 1.581 14.141 2.951 -99.200 -91.000 TYR 164 0.840 3.037 0.827 5.403 -99.200 -91.000 TRP 192 1.040 -3.079 16.042 12.345 -99.200 -91.000 TRP6 192 1.020 -5.076 14.770 12.428 -99.200 -91.000 TYR 194 0.840 -7.470 11.605 16.810 -99.200 -91.000 TYR 205 0.840 3.293 12.142 8.000 -99.200 -91.000 PHE 211 1.000 1.040 25.337 3.977 -99.200 -91.000 TRP 214 1.040 4.154 31.935 4.938 -99.200 -91.000 TRP6 214 1.020 5.303 30.444 6.371 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zpqA1 ILE 1 HA 0.01 -0.08 0.15 -0.75 4.18 3.51 2zpqA1 ILE 1 HB -0.08 -0.03 -0.13 -0.04 1.89 1.61 2zpqA1 ILE 1 HG12 -0.08 -0.05 -0.19 -0.04 1.49 1.12 2zpqA1 ILE 1 HG13 -0.14 0.11 -0.22 -0.04 1.21 0.92 2zpqA1 ILE 1 HG23 -0.05 -0.03 -0.46 -0.04 0.93 0.34 2zpqA1 ILE 1 HD13 -0.02 -0.02 -0.30 -0.04 0.88 0.50 2zpqA1 VAL 2 H 0.03 0.64 0.16 -0.55 8.24 8.52 2zpqA1 VAL 2 HA 0.02 0.20 0.89 -0.75 4.13 4.49 2zpqA1 VAL 2 HB 0.04 -0.14 -0.09 -0.04 2.12 1.88 2zpqA1 VAL 2 HG13 0.03 0.09 -0.15 -0.04 0.97 0.90 2zpqA1 VAL 2 HG23 0.03 -0.01 -0.42 -0.04 0.95 0.50 2zpqA1 GLY 3 H 0.02 0.17 0.18 -0.55 8.43 8.25 2zpqA1 GLY 3 HA2 0.02 -0.03 0.40 -0.51 4.01 3.89 2zpqA1 GLY 3 HA3 0.02 0.25 0.66 -0.51 4.01 4.43 2zpqA1 GLY 4 H 0.01 0.05 -0.43 -0.55 8.43 7.51 2zpqA1 GLY 4 HA2 0.10 0.10 0.78 -0.51 4.01 4.48 2zpqA1 GLY 4 HA3 -0.05 0.11 0.24 -0.51 4.01 3.79 2zpqA1 TYR 5 H -0.42 0.73 0.36 -0.55 8.29 8.42 2zpqA1 TYR 5 HA -0.01 0.11 0.74 -0.75 4.56 4.65 2zpqA1 TYR 5 HB2 -0.00 0.01 0.05 -0.04 3.06 3.07 2zpqA1 TYR 5 HB3 -0.00 0.05 -0.10 -0.04 2.98 2.88 2zpqA1 TYR 5 HD2 -0.00 0.13 -0.20 -0.04 7.15 7.03 2zpqA1 TYR 5 HE2 0.00 -0.07 -0.11 -0.04 6.85 6.62 2zpqA1 GLU 6 H 0.11 0.09 0.13 -0.55 8.60 8.38 2zpqA1 GLU 6 HA -0.04 0.20 0.53 -0.75 4.29 4.22 2zpqA1 GLU 6 HB2 0.05 -0.07 0.13 -0.04 2.09 2.16 2zpqA1 GLU 6 HB3 0.09 -0.06 0.11 -0.04 1.99 2.09 2zpqA1 GLU 6 HG2 0.19 0.28 -0.12 -0.04 2.34 2.65 2zpqA1 GLU 6 HG3 0.04 0.05 -0.07 -0.04 2.34 2.32 2zpqA1 CYS 7 H -0.08 0.60 0.32 -0.55 8.50 8.80 2zpqA1 CYS 7 HA 0.01 -0.00 0.33 -0.75 4.58 4.16 2zpqA1 CYS 7 HB2 -0.00 -0.02 -0.16 -0.04 2.97 2.74 2zpqA1 CYS 7 HB3 -0.03 -0.04 -0.02 -0.04 2.97 2.83 2zpqA1 LYS 8 H 0.06 0.07 0.11 -0.55 8.42 8.11 2zpqA1 LYS 8 HA -0.03 0.06 0.47 -0.75 4.32 4.07 2zpqA1 LYS 8 HB2 0.03 0.01 0.10 -0.04 1.87 1.97 2zpqA1 LYS 8 HB3 0.02 -0.04 0.09 -0.04 1.79 1.82 2zpqA1 LYS 8 HG2 -0.01 0.17 -0.17 -0.04 1.46 1.41 2zpqA1 LYS 8 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 2zpqA1 LYS 8 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.64 2zpqA1 LYS 8 HD3 0.03 0.00 -0.03 -0.04 1.68 1.64 2zpqA1 LYS 8 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 2zpqA1 LYS 8 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2zpqA1 ALA 9 H -0.31 0.10 0.12 -0.55 8.40 7.76 2zpqA1 ALA 9 HA -0.76 0.00 0.33 -0.75 4.34 3.15 2zpqA1 ALA 9 HB3 -0.80 0.01 0.07 -0.04 1.41 0.64 2zpqA1 TYR 10 H -0.29 0.13 0.12 -0.55 8.29 7.70 2zpqA1 TYR 10 HA 0.10 0.05 0.25 -0.75 4.56 4.20 2zpqA1 TYR 10 HB2 0.09 0.17 0.05 -0.04 3.06 3.33 2zpqA1 TYR 10 HB3 0.15 0.12 0.22 -0.04 2.98 3.42 2zpqA1 TYR 10 HD2 0.16 0.11 -0.17 -0.04 7.15 7.21 2zpqA1 TYR 10 HE2 0.06 0.10 -0.16 -0.04 6.85 6.81 2zpqA1 SER 11 H 0.02 0.41 -0.27 -0.55 8.46 8.08 2zpqA1 SER 11 HA 0.08 0.14 0.51 -0.75 4.49 4.46 2zpqA1 SER 11 HB2 0.05 -0.06 0.07 -0.04 3.95 3.98 2zpqA1 SER 11 HB3 0.04 -0.00 -0.01 -0.04 3.93 3.91 2zpqA1 GLN 12 H 0.03 0.04 -0.38 -0.55 8.47 7.62 2zpqA1 GLN 12 HA 0.12 0.18 0.73 -0.75 4.36 4.64 2zpqA1 GLN 12 HB2 -0.19 0.01 0.18 -0.04 2.15 2.11 2zpqA1 GLN 12 HB3 -0.26 -0.02 0.11 -0.04 2.02 1.82 2zpqA1 GLN 12 HG2 -0.04 -0.07 -0.22 -0.04 2.40 2.03 2zpqA1 GLN 12 HG3 -0.11 0.02 -0.09 -0.04 2.39 2.17 2zpqA1 GLN 12 HE21 0.06 -0.00 -0.11 -0.04 6.97 6.88 2zpqA1 GLN 12 HE22 0.02 -0.07 -0.19 -0.04 7.69 7.41 2zpqA1 PRO 13 HA 0.13 0.17 0.41 -0.51 4.44 4.63 2zpqA1 PRO 13 HB2 0.11 -0.14 -0.17 -0.04 2.28 2.04 2zpqA1 PRO 13 HB3 0.12 0.17 -0.13 -0.04 2.02 2.14 2zpqA1 PRO 13 HG2 0.19 0.02 -0.13 -0.04 2.03 2.06 2zpqA1 PRO 13 HG3 0.11 0.07 -0.09 -0.04 2.03 2.08 2zpqA1 PRO 13 HD2 0.18 0.15 -0.19 -0.04 3.68 3.77 2zpqA1 PRO 13 HD3 0.12 0.37 -0.39 -0.04 3.65 3.71 2zpqA1 HIS 14 H -0.10 -0.02 -0.52 -0.55 8.41 7.22 2zpqA1 HIS 14 HA 0.08 0.28 0.78 -0.75 4.63 5.02 2zpqA1 HIS 14 HB2 0.06 -0.09 0.17 -0.04 3.26 3.37 2zpqA1 HIS 14 HB3 0.06 0.09 -0.09 -0.04 3.20 3.21 2zpqA1 HIS 14 HD2 0.04 -0.02 -0.10 -0.04 6.97 6.84 2zpqA1 HIS 14 HE1 0.02 0.03 0.01 -0.04 7.75 7.76 2zpqA1 GLN 15 H -0.48 0.45 -0.01 -0.55 8.47 7.89 2zpqA1 GLN 15 HA -0.05 0.16 0.68 -0.75 4.36 4.39 2zpqA1 GLN 15 HB2 -0.33 -0.10 0.18 -0.04 2.15 1.86 2zpqA1 GLN 15 HB3 -0.16 0.12 0.23 -0.04 2.02 2.16 2zpqA1 GLN 15 HG2 -0.61 -0.08 -0.05 -0.04 2.40 1.62 2zpqA1 GLN 15 HG3 0.09 0.07 -0.29 -0.04 2.39 2.21 2zpqA1 GLN 15 HE21 0.03 -0.08 0.22 -0.04 6.97 7.10 2zpqA1 GLN 15 HE22 0.20 0.35 0.24 -0.04 7.69 8.43 2zpqA1 VAL 16 H 0.13 0.49 0.44 -0.55 8.24 8.75 2zpqA1 VAL 16 HA 0.21 0.25 1.02 -0.75 4.13 4.85 2zpqA1 VAL 16 HB 0.06 -0.04 -0.12 -0.04 2.12 1.99 2zpqA1 VAL 16 HG13 0.10 0.04 -0.27 -0.04 0.97 0.79 2zpqA1 VAL 16 HG23 0.06 -0.00 -0.39 -0.04 0.95 0.58 2zpqA1 SER 17 H 0.03 0.53 0.31 -0.55 8.46 8.77 2zpqA1 SER 17 HA 0.21 0.25 1.01 -0.75 4.49 5.21 2zpqA1 SER 17 HB2 -0.70 -0.00 0.00 -0.04 3.95 3.21 2zpqA1 SER 17 HB3 -0.31 -0.02 0.15 -0.04 3.93 3.71 2zpqA1 LEU 18 H -0.29 0.75 0.33 -0.55 8.37 8.62 2zpqA1 LEU 18 HA -0.25 0.15 0.73 -0.75 4.35 4.22 2zpqA1 LEU 18 HB2 -1.10 -0.10 0.12 -0.04 1.64 0.52 2zpqA1 LEU 18 HB3 -0.64 0.00 -0.07 -0.04 1.64 0.89 2zpqA1 LEU 18 HG -0.23 0.10 -0.41 -0.04 1.64 1.06 2zpqA1 LEU 18 HD13 -0.21 -0.01 -0.16 -0.04 0.93 0.51 2zpqA1 LEU 18 HD23 -0.11 -0.01 -0.33 -0.04 0.89 0.40 2zpqA1 ASN 19 H -0.18 0.63 0.27 -0.55 8.53 8.71 2zpqA1 ASN 19 HA -0.08 0.29 0.92 -0.75 4.76 5.12 2zpqA1 ASN 19 HB2 -0.22 0.02 -0.39 -0.04 2.88 2.25 2zpqA1 ASN 19 HB3 -0.25 0.07 -0.02 -0.04 2.79 2.56 2zpqA1 ASN 19 HD21 -0.08 0.07 -0.28 -0.04 7.03 6.69 2zpqA1 ASN 19 HD22 -0.15 0.04 -0.25 -0.04 7.74 7.35 2zpqA1 SER 20 H -0.11 0.32 0.16 -0.55 8.46 8.29 2zpqA1 SER 20 HA -0.08 0.15 0.75 -0.75 4.49 4.55 2zpqA1 SER 20 HB2 -0.27 0.03 0.09 -0.04 3.95 3.75 2zpqA1 SER 20 HB3 -0.17 0.02 0.24 -0.04 3.93 3.98 2zpqA1 GLY 21 H -0.11 0.13 -0.11 -0.55 8.43 7.80 2zpqA1 GLY 21 HA2 -0.01 0.03 0.32 -0.51 4.01 3.83 2zpqA1 GLY 21 HA3 -0.02 0.21 0.75 -0.51 4.01 4.44 2zpqA1 TYR 22 H -0.38 0.16 0.06 -0.55 8.29 7.58 2zpqA1 TYR 22 HA -0.00 0.14 0.55 -0.75 4.56 4.49 2zpqA1 TYR 22 HB2 0.04 0.05 0.08 -0.04 3.06 3.19 2zpqA1 TYR 22 HB3 0.01 0.10 -0.06 -0.04 2.98 3.00 2zpqA1 TYR 22 HD2 0.05 0.16 -0.35 -0.04 7.15 6.96 2zpqA1 TYR 22 HE2 0.00 0.02 -0.09 -0.04 6.85 6.74 2zpqA1 HIS 23 H 0.21 0.14 0.13 -0.55 8.41 8.36 2zpqA1 HIS 23 HA -0.11 0.24 0.64 -0.75 4.63 4.64 2zpqA1 HIS 23 HB2 -0.20 -0.01 0.09 -0.04 3.26 3.10 2zpqA1 HIS 23 HB3 -0.01 -0.02 0.16 -0.04 3.20 3.28 2zpqA1 HIS 23 HD2 0.12 -0.03 -0.23 -0.04 6.97 6.79 2zpqA1 HIS 23 HE1 0.29 0.03 -0.13 -0.04 7.75 7.90 2zpqA1 PHE 24 H -0.69 0.41 0.43 -0.55 8.34 7.93 2zpqA1 PHE 24 HA -0.04 0.18 0.98 -0.75 4.62 4.99 2zpqA1 PHE 24 HB2 0.00 -0.03 0.10 -0.04 3.15 3.19 2zpqA1 PHE 24 HB3 -0.05 -0.01 -0.14 -0.04 3.06 2.83 2zpqA1 PHE 24 HD2 -0.23 0.01 -0.08 -0.04 7.28 6.94 2zpqA1 PHE 24 HE2 -0.17 0.08 -0.20 -0.04 7.38 7.05 2zpqA1 PHE 24 HZ -0.16 -0.01 -0.17 -0.04 7.32 6.94 2zpqA1 CYS 25 H -1.02 0.17 0.36 -0.55 8.50 7.47 2zpqA1 CYS 25 HA -0.14 0.08 0.53 -0.75 4.58 4.30 2zpqA1 CYS 25 HB2 -0.65 -0.10 -0.07 -0.04 2.97 2.10 2zpqA1 CYS 25 HB3 -0.21 0.18 0.11 -0.04 2.97 3.02 2zpqA1 GLY 26 H 0.00 0.82 0.22 -0.55 8.43 8.93 2zpqA1 GLY 26 HA2 0.20 0.24 1.01 -0.51 4.01 4.95 2zpqA1 GLY 26 HA3 0.14 -0.01 0.38 -0.51 4.01 4.00 2zpqA1 GLY 27 H 0.11 0.33 0.34 -0.55 8.43 8.66 2zpqA1 GLY 27 HA2 0.06 0.37 0.56 -0.51 4.01 4.49 2zpqA1 GLY 27 HA3 0.05 -0.06 0.22 -0.51 4.01 3.71 2zpqA1 SER 28 H 0.10 0.60 0.33 -0.55 8.46 8.94 2zpqA1 SER 28 HA 0.16 0.37 1.07 -0.75 4.49 5.34 2zpqA1 SER 28 HB2 0.13 -0.03 0.14 -0.04 3.95 4.15 2zpqA1 SER 28 HB3 0.19 0.02 -0.01 -0.04 3.93 4.09 2zpqA1 LEU 29 H 0.16 0.66 0.34 -0.55 8.37 8.99 2zpqA1 LEU 29 HA 0.12 0.13 0.74 -0.75 4.35 4.60 2zpqA1 LEU 29 HB2 0.11 0.03 0.10 -0.04 1.64 1.84 2zpqA1 LEU 29 HB3 0.14 0.05 0.14 -0.04 1.64 1.92 2zpqA1 LEU 29 HG 0.10 -0.07 -0.10 -0.04 1.64 1.53 2zpqA1 LEU 29 HD13 0.08 0.03 -0.06 -0.04 0.93 0.95 2zpqA1 LEU 29 HD23 0.08 -0.03 -0.31 -0.04 0.89 0.59 2zpqA1 VAL 30 H 0.15 0.54 0.41 -0.55 8.24 8.79 2zpqA1 VAL 30 HA 0.08 0.22 1.11 -0.75 4.13 4.79 2zpqA1 VAL 30 HB 0.05 -0.03 0.13 -0.04 2.12 2.23 2zpqA1 VAL 30 HG13 0.08 0.05 -0.11 -0.04 0.97 0.94 2zpqA1 VAL 30 HG23 0.11 -0.00 -0.14 -0.04 0.95 0.89 2zpqA1 ASN 31 H 0.13 0.40 0.29 -0.55 8.53 8.80 2zpqA1 ASN 31 HA 0.08 0.13 0.32 -0.75 4.76 4.54 2zpqA1 ASN 31 HB2 0.11 -0.08 0.23 -0.04 2.88 3.09 2zpqA1 ASN 31 HB3 0.09 0.26 0.20 -0.04 2.79 3.29 2zpqA1 ASN 31 HD21 0.17 0.03 -0.09 -0.04 7.03 7.10 2zpqA1 ASN 31 HD22 0.07 0.13 -0.15 -0.04 7.74 7.74 2zpqA1 GLU 32 H 0.08 0.19 0.16 -0.55 8.60 8.48 2zpqA1 GLU 32 HA 0.05 0.14 0.43 -0.75 4.29 4.16 2zpqA1 GLU 32 HB2 0.02 0.20 0.19 -0.04 2.09 2.46 2zpqA1 GLU 32 HB3 0.04 -0.01 0.16 -0.04 1.99 2.14 2zpqA1 GLU 32 HG2 0.02 0.04 -0.27 -0.04 2.34 2.09 2zpqA1 GLU 32 HG3 0.02 0.04 -0.01 -0.04 2.34 2.35 2zpqA1 ASN 33 H 0.12 -0.03 -0.27 -0.55 8.53 7.80 2zpqA1 ASN 33 HA -0.13 0.27 1.03 -0.75 4.76 5.18 2zpqA1 ASN 33 HB2 0.03 0.01 0.01 -0.04 2.88 2.89 2zpqA1 ASN 33 HB3 -0.43 0.05 0.07 -0.04 2.79 2.43 2zpqA1 ASN 33 HD21 0.03 0.02 -0.04 -0.04 7.03 7.00 2zpqA1 ASN 33 HD22 0.11 0.03 -0.01 -0.04 7.74 7.83 2zpqA1 TRP 34 H 0.24 0.01 -0.03 -0.55 7.97 7.65 2zpqA1 TRP 34 HA 0.00 0.45 1.31 -0.75 4.62 5.63 2zpqA1 TRP 34 HB2 -0.01 -0.09 -0.02 -0.04 3.23 3.08 2zpqA1 TRP 34 HB3 -0.01 0.04 -0.05 -0.04 3.23 3.16 2zpqA1 TRP 34 HD1 -0.02 -0.13 -0.11 -0.04 7.22 6.92 2zpqA1 TRP 34 HE1 -0.03 0.14 -0.01 -0.04 10.20 10.26 2zpqA1 TRP 34 HE3 -0.03 -0.04 -0.31 -0.04 7.59 7.17 2zpqA1 TRP 34 HZ2 -0.05 0.08 -0.03 -0.04 7.44 7.40 2zpqA1 TRP 34 HZ3 -0.04 -0.03 -0.29 -0.04 7.13 6.73 2zpqA1 TRP 34 HH2 -0.06 0.01 -0.11 -0.04 7.19 6.99 2zpqA1 VAL 35 H 0.27 0.59 0.37 -0.55 8.24 8.92 2zpqA1 VAL 35 HA 0.15 0.25 0.98 -0.75 4.13 4.75 2zpqA1 VAL 35 HB 0.08 -0.01 0.03 -0.04 2.12 2.17 2zpqA1 VAL 35 HG13 0.07 -0.02 -0.36 -0.04 0.97 0.63 2zpqA1 VAL 35 HG23 0.06 -0.01 -0.30 -0.04 0.95 0.66 2zpqA1 VAL 36 H 0.13 0.79 0.39 -0.55 8.24 8.99 2zpqA1 VAL 36 HA 0.14 0.25 1.07 -0.75 4.13 4.83 2zpqA1 VAL 36 HB 0.11 0.01 0.19 -0.04 2.12 2.38 2zpqA1 VAL 36 HG13 0.11 0.00 -0.07 -0.04 0.97 0.98 2zpqA1 VAL 36 HG23 0.10 -0.01 -0.04 -0.04 0.95 0.95 2zpqA1 SER 37 H 0.10 0.64 0.32 -0.55 8.46 8.97 2zpqA1 SER 37 HA 0.05 0.41 0.88 -0.75 4.49 5.07 2zpqA1 SER 37 HB2 0.03 -0.03 -0.21 -0.04 3.95 3.70 2zpqA1 SER 37 HB3 0.02 -0.03 -0.13 -0.04 3.93 3.75 2zpqA1 ALA 38 H -0.06 0.22 0.19 -0.55 8.40 8.21 2zpqA1 ALA 38 HA -0.04 0.31 0.74 -0.75 4.34 4.60 2zpqA1 ALA 38 HB3 -0.12 0.02 0.10 -0.04 1.41 1.37 2zpqA1 ALA 39 H -0.16 0.14 -0.45 -0.55 8.40 7.39 2zpqA1 ALA 39 HA -0.18 0.10 0.20 -0.75 4.34 3.71 2zpqA1 ALA 39 HB3 -0.75 0.08 0.06 -0.04 1.41 0.77 2zpqA1 HIS 40 H -0.08 0.08 -0.32 -0.55 8.41 7.55 2zpqA1 HIS 40 HA -0.01 0.13 0.45 -0.75 4.63 4.45 2zpqA1 HIS 40 HB2 0.12 0.05 0.11 -0.04 3.26 3.50 2zpqA1 HIS 40 HB3 0.13 -0.05 0.04 -0.04 3.20 3.28 2zpqA1 HIS 40 HD2 0.09 0.01 -0.12 -0.04 6.97 6.90 2zpqA1 HIS 40 HE1 0.07 0.06 0.15 -0.04 7.75 7.98 2zpqA1 CYS 41 H -0.23 0.34 -0.72 -0.55 8.50 7.35 2zpqA1 CYS 41 HA 0.03 0.15 0.59 -0.75 4.58 4.60 2zpqA1 CYS 41 HB2 -0.12 0.20 0.01 -0.04 2.97 3.01 2zpqA1 CYS 41 HB3 -0.01 -0.03 0.02 -0.04 2.97 2.91 2zpqA1 TYR 42 H 0.08 0.31 -0.48 -0.55 8.29 7.65 2zpqA1 TYR 42 HA 0.01 -0.03 0.21 -0.75 4.56 4.00 2zpqA1 TYR 42 HB2 -0.07 -0.00 0.05 -0.04 3.06 3.00 2zpqA1 TYR 42 HB3 -0.02 0.02 0.01 -0.04 2.98 2.95 2zpqA1 TYR 42 HD2 0.02 -0.02 -0.23 -0.04 7.15 6.87 2zpqA1 TYR 42 HE2 0.03 0.09 -0.08 -0.04 6.85 6.85 2zpqA1 LYS 43 H -0.69 0.31 0.07 -0.55 8.42 7.55 2zpqA1 LYS 43 HA -0.46 0.06 0.51 -0.75 4.32 3.68 2zpqA1 LYS 43 HB2 -0.22 0.15 -0.18 -0.04 1.87 1.58 2zpqA1 LYS 43 HB3 -0.13 -0.03 -0.13 -0.04 1.79 1.46 2zpqA1 LYS 43 HG2 -0.19 -0.12 -0.03 -0.04 1.46 1.08 2zpqA1 LYS 43 HG3 -0.23 -0.03 0.09 -0.04 1.46 1.25 2zpqA1 LYS 43 HD2 -0.48 -0.00 -0.03 -0.04 1.69 1.14 2zpqA1 LYS 43 HD3 -0.14 0.02 0.00 -0.04 1.68 1.51 2zpqA1 LYS 43 HE2 -0.20 -0.04 0.04 -0.04 2.99 2.75 2zpqA1 LYS 43 HE3 -0.24 -0.03 0.05 -0.04 2.99 2.73 2zpqA1 SER 44 H -0.31 0.14 0.08 -0.55 8.46 7.83 2zpqA1 SER 44 HA -0.15 0.06 0.35 -0.75 4.49 4.00 2zpqA1 SER 44 HB2 0.01 0.03 0.05 -0.04 3.95 4.00 2zpqA1 SER 44 HB3 0.01 -0.01 0.12 -0.04 3.93 4.01 2zpqA1 ARG 45 H -0.13 0.16 -0.21 -0.55 8.46 7.73 2zpqA1 ARG 45 HA -0.06 0.15 0.60 -0.75 4.34 4.27 2zpqA1 ARG 45 HB2 -0.04 0.03 0.01 -0.04 1.90 1.86 2zpqA1 ARG 45 HB3 -0.04 0.07 -0.16 -0.04 1.80 1.63 2zpqA1 ARG 45 HG2 -0.06 -0.09 -0.02 -0.04 1.67 1.46 2zpqA1 ARG 45 HG3 -0.06 0.00 -0.14 -0.04 1.67 1.43 2zpqA1 ARG 45 HD2 -0.04 -0.01 -0.07 -0.04 3.22 3.07 2zpqA1 ARG 45 HD3 -0.03 0.06 -0.06 -0.04 3.22 3.15 2zpqA1 VAL 46 H -0.05 0.22 0.16 -0.55 8.24 8.02 2zpqA1 VAL 46 HA -0.03 0.16 0.65 -0.75 4.13 4.15 2zpqA1 VAL 46 HB 0.02 -0.01 -0.10 -0.04 2.12 1.99 2zpqA1 VAL 46 HG13 0.07 0.02 -0.40 -0.04 0.97 0.62 2zpqA1 VAL 46 HG23 -0.04 -0.00 -0.22 -0.04 0.95 0.65 2zpqA1 GLU 47 H -0.06 0.56 0.25 -0.55 8.60 8.81 2zpqA1 GLU 47 HA -0.06 0.09 0.81 -0.75 4.29 4.38 2zpqA1 GLU 47 HB2 -0.07 -0.04 0.01 -0.04 2.09 1.95 2zpqA1 GLU 47 HB3 -0.13 0.17 0.19 -0.04 1.99 2.17 2zpqA1 GLU 47 HG2 -0.23 0.02 -0.44 -0.04 2.34 1.65 2zpqA1 GLU 47 HG3 -0.04 -0.03 -0.29 -0.04 2.34 1.94 2zpqA1 VAL 48 H -0.05 0.79 0.30 -0.55 8.24 8.73 2zpqA1 VAL 48 HA -0.10 0.17 0.76 -0.75 4.13 4.21 2zpqA1 VAL 48 HB -0.02 0.06 0.14 -0.04 2.12 2.26 2zpqA1 VAL 48 HG13 0.01 -0.01 -0.27 -0.04 0.97 0.65 2zpqA1 VAL 48 HG23 -0.04 0.00 -0.16 -0.04 0.95 0.71 2zpqA1 ARG 49 H -0.12 0.71 0.32 -0.55 8.46 8.81 2zpqA1 ARG 49 HA -0.00 0.22 1.07 -0.75 4.34 4.88 2zpqA1 ARG 49 HB2 -0.28 -0.04 0.19 -0.04 1.90 1.74 2zpqA1 ARG 49 HB3 -0.26 -0.02 -0.02 -0.04 1.80 1.46 2zpqA1 ARG 49 HG2 -1.16 -0.02 -0.20 -0.04 1.67 0.25 2zpqA1 ARG 49 HG3 -0.46 0.10 -0.23 -0.04 1.67 1.04 2zpqA1 ARG 49 HD2 -0.48 -0.02 -0.13 -0.04 3.22 2.55 2zpqA1 ARG 49 HD3 -0.94 -0.00 -0.10 -0.04 3.22 2.14 2zpqA1 LEU 50 H 0.15 0.71 0.33 -0.55 8.37 9.02 2zpqA1 LEU 50 HA 0.13 0.22 0.92 -0.75 4.35 4.86 2zpqA1 LEU 50 HB2 0.10 -0.02 0.05 -0.04 1.64 1.74 2zpqA1 LEU 50 HB3 0.11 0.05 0.09 -0.04 1.64 1.85 2zpqA1 LEU 50 HG 0.07 -0.04 -0.27 -0.04 1.64 1.36 2zpqA1 LEU 50 HD13 0.06 0.02 -0.09 -0.04 0.93 0.88 2zpqA1 LEU 50 HD23 0.07 0.01 -0.10 -0.04 0.89 0.83 2zpqA1 GLY 51 H 0.18 0.33 0.19 -0.55 8.43 8.59 2zpqA1 GLY 51 HA2 0.26 0.28 0.30 -0.51 4.01 4.34 2zpqA1 GLY 51 HA3 0.15 0.23 0.38 -0.51 4.01 4.25 2zpqA1 GLU 52 H 0.26 0.17 -0.22 -0.55 8.60 8.26 2zpqA1 GLU 52 HA 0.20 0.07 0.63 -0.75 4.29 4.44 2zpqA1 GLU 52 HB2 0.14 0.08 -0.10 -0.04 2.09 2.17 2zpqA1 GLU 52 HB3 -0.08 -0.04 -0.27 -0.04 1.99 1.56 2zpqA1 GLU 52 HG2 0.12 0.05 -0.44 -0.04 2.34 2.04 2zpqA1 GLU 52 HG3 -0.14 0.05 -0.20 -0.04 2.34 2.00 2zpqA1 HIS 53 H 0.20 0.06 0.06 -0.55 8.41 8.18 2zpqA1 HIS 53 HA 0.17 0.20 0.82 -0.75 4.63 5.06 2zpqA1 HIS 53 HB2 -0.40 0.02 0.00 -0.04 3.26 2.84 2zpqA1 HIS 53 HB3 -0.07 -0.06 0.16 -0.04 3.20 3.19 2zpqA1 HIS 53 HD2 -0.04 -0.00 -0.04 -0.04 6.97 6.84 2zpqA1 HIS 53 HE1 -0.08 0.30 -0.09 -0.04 7.75 7.84 2zpqA1 ASN 54 H 0.10 0.14 0.19 -0.55 8.53 8.41 2zpqA1 ASN 54 HA -0.03 0.53 1.01 -0.75 4.76 5.51 2zpqA1 ASN 54 HB2 0.03 0.02 0.07 -0.04 2.88 2.96 2zpqA1 ASN 54 HB3 0.03 0.04 0.25 -0.04 2.79 3.06 2zpqA1 ASN 54 HD21 0.01 0.00 -0.07 -0.04 7.03 6.92 2zpqA1 ASN 54 HD22 0.02 0.03 -0.04 -0.04 7.74 7.72 2zpqA1 ILE 55 H -0.32 0.62 0.20 -0.55 8.25 8.20 2zpqA1 ILE 55 HA -0.29 0.07 0.34 -0.75 4.18 3.55 2zpqA1 ILE 55 HB -0.49 -0.03 0.10 -0.04 1.89 1.43 2zpqA1 ILE 55 HG12 -0.66 0.22 0.17 -0.04 1.49 1.18 2zpqA1 ILE 55 HG13 -0.30 -0.06 -0.08 -0.04 1.21 0.73 2zpqA1 ILE 55 HG23 -1.63 0.01 -0.07 -0.04 0.93 -0.80 2zpqA1 ILE 55 HD13 -0.60 -0.00 0.00 -0.04 0.88 0.24 2zpqA1 LYS 56 H -0.09 0.02 -0.43 -0.55 8.42 7.36 2zpqA1 LYS 56 HA -0.05 0.24 0.90 -0.75 4.32 4.66 2zpqA1 LYS 56 HB2 -0.03 -0.03 -0.02 -0.04 1.87 1.75 2zpqA1 LYS 56 HB3 -0.02 0.02 0.06 -0.04 1.79 1.81 2zpqA1 LYS 56 HG2 -0.07 -0.05 -0.09 -0.04 1.46 1.21 2zpqA1 LYS 56 HG3 -0.03 0.00 -0.03 -0.04 1.46 1.37 2zpqA1 LYS 56 HD2 -0.03 0.01 0.02 -0.04 1.69 1.66 2zpqA1 LYS 56 HD3 -0.08 0.17 -0.33 -0.04 1.68 1.40 2zpqA1 LYS 56 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 2zpqA1 LYS 56 HE3 -0.05 -0.00 -0.07 -0.04 2.99 2.82 2zpqA1 VAL 57 H -0.02 0.23 -0.11 -0.55 8.24 7.79 2zpqA1 VAL 57 HA 0.00 0.19 0.97 -0.75 4.13 4.55 2zpqA1 VAL 57 HB 0.02 -0.05 0.05 -0.04 2.12 2.10 2zpqA1 VAL 57 HG13 0.01 0.03 -0.18 -0.04 0.97 0.80 2zpqA1 VAL 57 HG23 0.01 -0.01 -0.14 -0.04 0.95 0.76 2zpqA1 THR 58 H 0.01 0.17 0.11 -0.55 8.28 8.01 2zpqA1 THR 58 HA 0.00 0.03 0.51 -0.75 4.39 4.18 2zpqA1 THR 58 HB -0.02 0.03 0.13 -0.04 4.32 4.42 2zpqA1 THR 58 HG23 -0.08 -0.01 -0.06 -0.04 1.22 1.03 2zpqA1 GLU 59 H -0.01 0.03 0.27 -0.55 8.60 8.35 2zpqA1 GLU 59 HA 0.00 0.26 0.89 -0.75 4.29 4.69 2zpqA1 GLU 59 HB2 0.05 -0.07 0.14 -0.04 2.09 2.16 2zpqA1 GLU 59 HB3 0.06 0.04 0.09 -0.04 1.99 2.14 2zpqA1 GLU 59 HG2 0.07 0.01 -0.03 -0.04 2.34 2.35 2zpqA1 GLU 59 HG3 0.04 0.16 -0.31 -0.04 2.34 2.19 2zpqA1 GLY 60 H -0.08 -0.02 0.14 -0.55 8.43 7.93 2zpqA1 GLY 60 HA2 -0.10 0.04 0.32 -0.51 4.01 3.76 2zpqA1 GLY 60 HA3 -0.08 0.23 0.73 -0.51 4.01 4.38 2zpqA1 SER 61 H -0.16 -0.07 -0.05 -0.55 8.46 7.64 2zpqA1 SER 61 HA -0.55 0.21 0.84 -0.75 4.49 4.23 2zpqA1 SER 61 HB2 -1.35 -0.01 0.13 -0.04 3.95 2.67 2zpqA1 SER 61 HB3 -1.21 -0.01 -0.06 -0.04 3.93 2.61 2zpqA1 GLU 62 H -0.11 -0.22 -0.00 -0.55 8.60 7.72 2zpqA1 GLU 62 HA 0.06 0.40 0.72 -0.75 4.29 4.71 2zpqA1 GLU 62 HB2 -0.20 -0.10 -0.04 -0.04 2.09 1.71 2zpqA1 GLU 62 HB3 0.26 0.07 -0.07 -0.04 1.99 2.21 2zpqA1 GLU 62 HG2 0.21 0.04 -0.12 -0.04 2.34 2.42 2zpqA1 GLU 62 HG3 0.11 0.23 -0.28 -0.04 2.34 2.36 2zpqA1 GLN 63 H 0.15 0.58 0.18 -0.55 8.47 8.83 2zpqA1 GLN 63 HA -0.02 0.12 0.70 -0.75 4.36 4.39 2zpqA1 GLN 63 HB2 0.08 -0.06 0.07 -0.04 2.15 2.21 2zpqA1 GLN 63 HB3 0.05 0.03 -0.04 -0.04 2.02 2.02 2zpqA1 GLN 63 HG2 0.01 0.04 -0.02 -0.04 2.40 2.39 2zpqA1 GLN 63 HG3 0.04 0.07 -0.40 -0.04 2.39 2.06 2zpqA1 GLN 63 HE21 0.05 0.51 0.14 -0.04 6.97 7.62 2zpqA1 GLN 63 HE22 0.07 -0.00 -0.06 -0.04 7.69 7.65 2zpqA1 PHE 64 H 0.06 0.20 0.07 -0.55 8.34 8.12 2zpqA1 PHE 64 HA -0.03 0.28 0.95 -0.75 4.62 5.06 2zpqA1 PHE 64 HB2 -0.03 -0.02 0.12 -0.04 3.15 3.19 2zpqA1 PHE 64 HB3 -0.03 0.01 -0.06 -0.04 3.06 2.93 2zpqA1 PHE 64 HD2 -0.03 0.02 -0.42 -0.04 7.28 6.81 2zpqA1 PHE 64 HE2 -0.05 0.01 -0.13 -0.04 7.38 7.17 2zpqA1 PHE 64 HZ -0.06 0.01 -0.12 -0.04 7.32 7.11 2zpqA1 ILE 65 H 0.06 0.79 0.28 -0.55 8.25 8.83 2zpqA1 ILE 65 HA 0.03 0.13 0.98 -0.75 4.18 4.57 2zpqA1 ILE 65 HB 0.01 -0.00 0.06 -0.04 1.89 1.91 2zpqA1 ILE 65 HG12 0.02 0.05 -0.18 -0.04 1.49 1.34 2zpqA1 ILE 65 HG13 0.06 -0.16 -0.71 -0.04 1.21 0.36 2zpqA1 ILE 65 HG23 -0.03 0.10 -0.03 -0.04 0.93 0.93 2zpqA1 ILE 65 HD13 0.01 0.05 -0.20 -0.04 0.88 0.70 2zpqA1 SER 66 H -0.01 0.14 0.16 -0.55 8.46 8.21 2zpqA1 SER 66 HA -0.03 0.09 0.71 -0.75 4.49 4.50 2zpqA1 SER 66 HB2 -0.03 0.08 0.08 -0.04 3.95 4.03 2zpqA1 SER 66 HB3 -0.02 -0.04 0.08 -0.04 3.93 3.91 2zpqA1 SER 67 H -0.05 0.44 0.38 -0.55 8.46 8.68 2zpqA1 SER 67 HA -0.08 0.14 0.67 -0.75 4.49 4.46 2zpqA1 SER 67 HB2 -0.05 0.06 0.08 -0.04 3.95 3.99 2zpqA1 SER 67 HB3 -0.05 0.02 0.11 -0.04 3.93 3.98 2zpqA1 SER 68 H -0.12 0.56 0.34 -0.55 8.46 8.69 2zpqA1 SER 68 HA -0.05 0.15 0.87 -0.75 4.49 4.71 2zpqA1 SER 68 HB2 -0.07 -0.03 0.07 -0.04 3.95 3.88 2zpqA1 SER 68 HB3 -0.09 -0.03 -0.06 -0.04 3.93 3.70 2zpqA1 ARG 69 H -0.10 0.19 0.31 -0.55 8.46 8.30 2zpqA1 ARG 69 HA 0.02 0.19 0.74 -0.75 4.34 4.54 2zpqA1 ARG 69 HB2 -0.05 -0.09 0.04 -0.04 1.90 1.76 2zpqA1 ARG 69 HB3 0.08 0.03 0.01 -0.04 1.80 1.88 2zpqA1 ARG 69 HG2 -0.08 -0.12 -0.61 -0.04 1.67 0.82 2zpqA1 ARG 69 HG3 -0.02 0.02 -0.10 -0.04 1.67 1.52 2zpqA1 ARG 69 HD2 0.05 -0.05 0.00 -0.04 3.22 3.19 2zpqA1 ARG 69 HD3 0.02 0.20 0.14 -0.04 3.22 3.53 2zpqA1 VAL 70 H 0.12 0.28 0.11 -0.55 8.24 8.20 2zpqA1 VAL 70 HA 0.14 0.18 0.96 -0.75 4.13 4.66 2zpqA1 VAL 70 HB 0.15 -0.01 0.12 -0.04 2.12 2.33 2zpqA1 VAL 70 HG13 0.11 -0.03 -0.15 -0.04 0.97 0.87 2zpqA1 VAL 70 HG23 -0.03 0.04 -0.25 -0.04 0.95 0.68 2zpqA1 ILE 71 H 0.26 0.91 0.25 -0.55 8.25 9.12 2zpqA1 ILE 71 HA 0.20 0.17 1.12 -0.75 4.18 4.92 2zpqA1 ILE 71 HB 0.27 -0.07 0.14 -0.04 1.89 2.20 2zpqA1 ILE 71 HG12 0.18 0.05 -0.18 -0.04 1.49 1.50 2zpqA1 ILE 71 HG13 0.25 -0.11 -0.32 -0.04 1.21 0.99 2zpqA1 ILE 71 HG23 0.29 0.04 -0.09 -0.04 0.93 1.13 2zpqA1 ILE 71 HD13 0.26 0.01 -0.09 -0.04 0.88 1.02 2zpqA1 ARG 72 H 0.08 0.17 0.13 -0.55 8.46 8.29 2zpqA1 ARG 72 HA 0.04 0.05 0.67 -0.75 4.34 4.34 2zpqA1 ARG 72 HB2 -0.10 0.01 0.07 -0.04 1.90 1.84 2zpqA1 ARG 72 HB3 -0.13 0.05 0.10 -0.04 1.80 1.78 2zpqA1 ARG 72 HG2 -0.10 -0.04 0.03 -0.04 1.67 1.52 2zpqA1 ARG 72 HG3 -0.09 -0.02 -0.04 -0.04 1.67 1.47 2zpqA1 ARG 72 HD2 -0.28 -0.03 -0.01 -0.04 3.22 2.86 2zpqA1 ARG 72 HD3 -0.20 0.07 0.01 -0.04 3.22 3.06 2zpqA1 HIS 73 H -0.19 0.40 0.36 -0.55 8.41 8.45 2zpqA1 HIS 73 HA -1.25 0.10 0.47 -0.75 4.63 3.19 2zpqA1 HIS 73 HB2 -1.00 0.06 0.16 -0.04 3.26 2.45 2zpqA1 HIS 73 HB3 -0.43 0.06 0.23 -0.04 3.20 3.02 2zpqA1 HIS 73 HD2 -1.18 0.01 0.00 -0.04 6.97 5.75 2zpqA1 HIS 73 HE1 -0.08 0.05 -0.01 -0.04 7.75 7.66 2zpqA1 PRO 74 HA -0.04 0.12 0.43 -0.51 4.44 4.44 2zpqA1 PRO 74 HB2 -0.06 0.02 0.02 -0.04 2.28 2.22 2zpqA1 PRO 74 HB3 -0.04 0.06 0.14 -0.04 2.02 2.13 2zpqA1 PRO 74 HG2 -0.54 -0.03 0.06 -0.04 2.03 1.48 2zpqA1 PRO 74 HG3 -0.22 0.05 0.08 -0.04 2.03 1.90 2zpqA1 PRO 74 HD2 -2.26 0.02 0.24 -0.04 3.68 1.64 2zpqA1 PRO 74 HD3 -0.24 0.22 0.22 -0.04 3.65 3.81 2zpqA1 ASN 75 H 0.52 0.03 -0.36 -0.55 8.53 8.17 2zpqA1 ASN 75 HA 0.07 0.23 0.76 -0.75 4.76 5.06 2zpqA1 ASN 75 HB2 0.16 -0.04 -0.01 -0.04 2.88 2.95 2zpqA1 ASN 75 HB3 0.07 -0.02 0.09 -0.04 2.79 2.89 2zpqA1 ASN 75 HD21 0.11 0.01 -0.03 -0.04 7.03 7.08 2zpqA1 ASN 75 HD22 0.13 -0.03 -0.02 -0.04 7.74 7.79 2zpqA1 TYR 76 H 0.17 0.46 -0.32 -0.55 8.29 8.05 2zpqA1 TYR 76 HA -0.07 0.21 0.45 -0.75 4.56 4.40 2zpqA1 TYR 76 HB2 -0.07 0.01 0.21 -0.04 3.06 3.16 2zpqA1 TYR 76 HB3 -0.05 0.06 0.09 -0.04 2.98 3.04 2zpqA1 TYR 76 HD2 -0.05 0.13 -0.22 -0.04 7.15 6.97 2zpqA1 TYR 76 HE2 0.01 0.00 -0.19 -0.04 6.85 6.63 2zpqA1 SER 77 H -0.33 0.52 0.17 -0.55 8.46 8.28 2zpqA1 SER 77 HA -0.29 0.16 0.82 -0.75 4.49 4.44 2zpqA1 SER 77 HB2 -0.09 0.18 -0.04 -0.04 3.95 3.96 2zpqA1 SER 77 HB3 -0.20 -0.12 0.16 -0.04 3.93 3.72 2zpqA1 SER 78 H -0.44 0.25 0.05 -0.55 8.46 7.77 2zpqA1 SER 78 HA -0.47 0.09 0.41 -0.75 4.49 3.76 2zpqA1 SER 78 HB2 -0.02 0.07 0.02 -0.04 3.95 3.98 2zpqA1 SER 78 HB3 -0.14 0.05 0.03 -0.04 3.93 3.84 2zpqA1 TYR 79 H 0.06 0.09 -0.08 -0.55 8.29 7.81 2zpqA1 TYR 79 HA -0.13 0.13 0.38 -0.75 4.56 4.19 2zpqA1 TYR 79 HB2 -0.10 0.06 0.07 -0.04 3.06 3.05 2zpqA1 TYR 79 HB3 -0.11 -0.03 0.10 -0.04 2.98 2.90 2zpqA1 TYR 79 HD2 -0.11 -0.03 -0.09 -0.04 7.15 6.87 2zpqA1 TYR 79 HE2 -0.08 0.02 -0.06 -0.04 6.85 6.70 2zpqA1 ASN 80 H -0.84 0.04 -0.31 -0.55 8.53 6.87 2zpqA1 ASN 80 HA -0.66 0.28 0.86 -0.75 4.76 4.49 2zpqA1 ASN 80 HB2 -0.55 0.08 0.10 -0.04 2.88 2.48 2zpqA1 ASN 80 HB3 -1.24 0.02 -0.06 -0.04 2.79 1.47 2zpqA1 ASN 80 HD21 -0.20 -0.03 -0.04 -0.04 7.03 6.71 2zpqA1 ASN 80 HD22 -0.28 0.07 -0.04 -0.04 7.74 7.45 2zpqA1 ILE 81 H -0.40 0.18 -0.35 -0.55 8.25 7.12 2zpqA1 ILE 81 HA -0.11 0.00 0.27 -0.75 4.18 3.59 2zpqA1 ILE 81 HB -0.79 0.10 -0.05 -0.04 1.89 1.11 2zpqA1 ILE 81 HG12 -0.23 0.06 -0.00 -0.04 1.49 1.28 2zpqA1 ILE 81 HG13 -0.52 -0.00 -0.37 -0.04 1.21 0.28 2zpqA1 ILE 81 HG23 0.05 -0.03 -0.01 -0.04 0.93 0.90 2zpqA1 ILE 81 HD13 -0.44 0.00 -0.06 -0.04 0.88 0.34 2zpqA1 ASP 82 H -0.26 0.37 -0.06 -0.55 8.40 7.90 2zpqA1 ASP 82 HA -0.00 0.12 0.67 -0.75 4.63 4.66 2zpqA1 ASP 82 HB2 -0.17 0.08 -0.07 -0.04 2.71 2.50 2zpqA1 ASP 82 HB3 -0.12 0.00 0.04 -0.04 2.70 2.59 2zpqA1 ASN 83 H 0.09 0.12 0.11 -0.55 8.53 8.31 2zpqA1 ASN 83 HA 0.12 0.04 0.29 -0.75 4.76 4.45 2zpqA1 ASN 83 HB2 -0.03 0.20 -0.22 -0.04 2.88 2.79 2zpqA1 ASN 83 HB3 -0.43 -0.06 0.05 -0.04 2.79 2.31 2zpqA1 ASN 83 HD21 -0.00 -0.04 -0.08 -0.04 7.03 6.87 2zpqA1 ASN 83 HD22 -0.01 0.56 -0.22 -0.04 7.74 8.02 2zpqA1 ASP 84 H 0.08 0.16 -0.22 -0.55 8.40 7.87 2zpqA1 ASP 84 HA 0.06 0.10 0.46 -0.75 4.63 4.49 2zpqA1 ASP 84 HB2 0.20 0.21 -0.14 -0.04 2.71 2.94 2zpqA1 ASP 84 HB3 0.14 0.01 0.17 -0.04 2.70 2.98 2zpqA1 ILE 85 H -0.25 0.60 0.13 -0.55 8.25 8.18 2zpqA1 ILE 85 HA -0.08 0.38 1.01 -0.75 4.18 4.74 2zpqA1 ILE 85 HB -0.39 -0.05 -0.26 -0.04 1.89 1.15 2zpqA1 ILE 85 HG12 0.08 0.02 -0.06 -0.04 1.49 1.49 2zpqA1 ILE 85 HG13 0.01 0.18 0.13 -0.04 1.21 1.49 2zpqA1 ILE 85 HG23 -0.90 -0.00 -0.14 -0.04 0.93 -0.15 2zpqA1 ILE 85 HD13 0.05 -0.02 -0.10 -0.04 0.88 0.77 2zpqA1 MET 86 H 0.06 0.61 0.24 -0.55 8.47 8.83 2zpqA1 MET 86 HA 0.23 0.21 0.77 -0.75 4.52 4.98 2zpqA1 MET 86 HB2 -0.01 -0.06 -0.37 -0.04 2.15 1.67 2zpqA1 MET 86 HB3 0.02 -0.07 -0.76 -0.04 2.03 1.18 2zpqA1 MET 86 HG2 0.14 0.00 -0.57 -0.04 2.63 2.16 2zpqA1 MET 86 HG3 0.19 0.04 -0.50 -0.04 2.56 2.25 2zpqA1 MET 86 HE3 0.03 0.05 -0.37 -0.04 2.10 1.77 2zpqA1 LEU 87 H 0.35 0.76 0.28 -0.55 8.37 9.21 2zpqA1 LEU 87 HA 0.23 0.31 1.10 -0.75 4.35 5.24 2zpqA1 LEU 87 HB2 0.08 0.02 0.10 -0.04 1.64 1.81 2zpqA1 LEU 87 HB3 0.34 0.01 -0.10 -0.04 1.64 1.85 2zpqA1 LEU 87 HG 0.01 -0.07 -0.18 -0.04 1.64 1.36 2zpqA1 LEU 87 HD13 -0.92 0.01 -0.06 -0.04 0.93 -0.08 2zpqA1 LEU 87 HD23 0.03 0.03 -0.08 -0.04 0.89 0.83 2zpqA1 ILE 88 H 0.28 0.69 0.34 -0.55 8.25 9.01 2zpqA1 ILE 88 HA 0.12 0.26 1.11 -0.75 4.18 4.91 2zpqA1 ILE 88 HB 0.07 -0.05 0.08 -0.04 1.89 1.95 2zpqA1 ILE 88 HG12 0.06 0.03 -0.11 -0.04 1.49 1.43 2zpqA1 ILE 88 HG13 0.10 -0.08 -0.43 -0.04 1.21 0.76 2zpqA1 ILE 88 HG23 -0.03 0.01 -0.21 -0.04 0.93 0.66 2zpqA1 ILE 88 HD13 0.00 -0.00 -0.22 -0.04 0.88 0.62 2zpqA1 LYS 89 H -0.15 0.61 0.33 -0.55 8.42 8.66 2zpqA1 LYS 89 HA -1.02 0.29 0.95 -0.75 4.32 3.79 2zpqA1 LYS 89 HB2 -1.45 -0.02 0.03 -0.04 1.87 0.38 2zpqA1 LYS 89 HB3 -0.47 -0.18 0.15 -0.04 1.79 1.25 2zpqA1 LYS 89 HG2 -0.60 0.18 -0.12 -0.04 1.46 0.88 2zpqA1 LYS 89 HG3 -1.67 0.03 0.04 -0.04 1.46 -0.18 2zpqA1 LYS 89 HD2 -0.53 -0.00 -0.05 -0.04 1.69 1.07 2zpqA1 LYS 89 HD3 -0.29 -0.05 -0.07 -0.04 1.68 1.22 2zpqA1 LYS 89 HE2 -0.22 0.04 -0.04 -0.04 2.99 2.74 2zpqA1 LYS 89 HE3 -0.25 -0.00 -0.03 -0.04 2.99 2.67 2zpqA1 LEU 90 H -0.40 0.72 0.31 -0.55 8.37 8.45 2zpqA1 LEU 90 HA -0.13 0.04 0.56 -0.75 4.35 4.07 2zpqA1 LEU 90 HB2 -0.15 0.02 0.09 -0.04 1.64 1.56 2zpqA1 LEU 90 HB3 -0.08 0.04 0.05 -0.04 1.64 1.61 2zpqA1 LEU 90 HG -0.10 0.03 -0.20 -0.04 1.64 1.33 2zpqA1 LEU 90 HD13 -0.02 0.03 -0.08 -0.04 0.93 0.82 2zpqA1 LEU 90 HD23 -0.04 -0.02 -0.17 -0.04 0.89 0.61 2zpqA1 SER 91 H -0.09 0.67 0.27 -0.55 8.46 8.76 2zpqA1 SER 91 HA -0.10 0.01 0.36 -0.75 4.49 4.01 2zpqA1 SER 91 HB2 -0.05 -0.06 0.03 -0.04 3.95 3.83 2zpqA1 SER 91 HB3 -0.06 0.07 -0.14 -0.04 3.93 3.76 2zpqA1 LYS 92 H -0.06 0.14 -0.19 -0.55 8.42 7.75 2zpqA1 LYS 92 HA -0.05 0.18 0.72 -0.75 4.32 4.42 2zpqA1 LYS 92 HB2 -0.02 -0.09 -0.02 -0.04 1.87 1.70 2zpqA1 LYS 92 HB3 -0.02 0.09 -0.01 -0.04 1.79 1.81 2zpqA1 LYS 92 HG2 -0.02 -0.01 -0.00 -0.04 1.46 1.38 2zpqA1 LYS 92 HG3 -0.03 0.21 -0.20 -0.04 1.46 1.39 2zpqA1 LYS 92 HD2 -0.02 -0.00 -0.07 -0.04 1.69 1.56 2zpqA1 LYS 92 HD3 -0.02 -0.09 -0.13 -0.04 1.68 1.40 2zpqA1 LYS 92 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2zpqA1 LYS 92 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 2zpqA1 PRO 93 HA -0.04 0.25 0.54 -0.51 4.44 4.68 2zpqA1 PRO 93 HB2 -0.00 0.07 -0.04 -0.04 2.28 2.26 2zpqA1 PRO 93 HB3 -0.02 -0.03 0.01 -0.04 2.02 1.94 2zpqA1 PRO 93 HG2 -0.01 0.00 0.04 -0.04 2.03 2.02 2zpqA1 PRO 93 HG3 -0.01 0.01 0.04 -0.04 2.03 2.03 2zpqA1 PRO 93 HD2 -0.02 0.06 0.19 -0.04 3.68 3.86 2zpqA1 PRO 93 HD3 -0.03 0.15 0.12 -0.04 3.65 3.84 2zpqA1 ALA 94 H 0.00 0.57 0.33 -0.55 8.40 8.76 2zpqA1 ALA 94 HA 0.02 0.05 0.54 -0.75 4.34 4.19 2zpqA1 ALA 94 HB3 0.03 -0.00 0.00 -0.04 1.41 1.40 2zpqA1 THR 95 H 0.02 0.13 0.09 -0.55 8.28 7.98 2zpqA1 THR 95 HA 0.01 0.09 0.65 -0.75 4.39 4.39 2zpqA1 THR 95 HB 0.02 -0.03 0.12 -0.04 4.32 4.38 2zpqA1 THR 95 HG23 0.01 -0.00 -0.20 -0.04 1.22 0.99 2zpqA1 LEU 96 H 0.02 0.13 0.14 -0.55 8.37 8.11 2zpqA1 LEU 96 HA 0.03 0.25 0.60 -0.75 4.35 4.48 2zpqA1 LEU 96 HB2 0.01 -0.07 0.17 -0.04 1.64 1.71 2zpqA1 LEU 96 HB3 0.02 0.09 0.10 -0.04 1.64 1.81 2zpqA1 LEU 96 HG 0.03 0.01 0.06 -0.04 1.64 1.70 2zpqA1 LEU 96 HD13 0.03 -0.03 0.00 -0.04 0.93 0.89 2zpqA1 LEU 96 HD23 0.05 -0.02 -0.31 -0.04 0.89 0.56 2zpqA1 ASN 97 H 0.00 0.36 0.30 -0.55 8.53 8.64 2zpqA1 ASN 97 HA -0.06 0.17 0.67 -0.75 4.76 4.79 2zpqA1 ASN 97 HB2 -0.14 -0.20 0.23 -0.04 2.88 2.74 2zpqA1 ASN 97 HB3 -0.03 0.12 -0.13 -0.04 2.79 2.70 2zpqA1 ASN 97 HD21 0.12 0.08 -0.03 -0.04 7.03 7.16 2zpqA1 ASN 97 HD22 0.04 0.00 -0.07 -0.04 7.74 7.68 2zpqA1 THR 98 H -0.34 0.15 0.16 -0.55 8.28 7.69 2zpqA1 THR 98 HA -0.19 0.18 0.51 -0.75 4.39 4.14 2zpqA1 THR 98 HB -0.37 0.05 0.10 -0.04 4.32 4.05 2zpqA1 THR 98 HG23 -0.21 -0.00 0.04 -0.04 1.22 1.00 2zpqA1 TYR 99 H -0.28 -0.04 -0.14 -0.55 8.29 7.27 2zpqA1 TYR 99 HA -0.14 0.24 0.90 -0.75 4.56 4.81 2zpqA1 TYR 99 HB2 -0.10 0.10 0.06 -0.04 3.06 3.07 2zpqA1 TYR 99 HB3 -0.23 0.01 0.13 -0.04 2.98 2.84 2zpqA1 TYR 99 HD2 -0.92 0.06 -0.03 -0.04 7.15 6.22 2zpqA1 TYR 99 HE2 -0.26 0.02 -0.03 -0.04 6.85 6.53 2zpqA1 VAL 100 H 0.04 -0.06 -0.11 -0.55 8.24 7.56 2zpqA1 VAL 100 HA 0.12 0.38 1.05 -0.75 4.13 4.92 2zpqA1 VAL 100 HB 0.07 0.08 0.16 -0.04 2.12 2.39 2zpqA1 VAL 100 HG13 0.08 -0.01 -0.19 -0.04 0.97 0.81 2zpqA1 VAL 100 HG23 0.13 -0.05 -0.20 -0.04 0.95 0.79 2zpqA1 GLN 101 H 0.10 0.61 0.01 -0.55 8.47 8.65 2zpqA1 GLN 101 HA 0.06 0.09 0.64 -0.75 4.36 4.40 2zpqA1 GLN 101 HB2 0.09 -0.09 -0.18 -0.04 2.15 1.94 2zpqA1 GLN 101 HB3 0.07 0.11 -0.08 -0.04 2.02 2.08 2zpqA1 GLN 101 HG2 0.02 0.11 -0.46 -0.04 2.40 2.03 2zpqA1 GLN 101 HG3 0.03 -0.04 -0.12 -0.04 2.39 2.22 2zpqA1 GLN 101 HE21 0.00 -0.10 -0.10 -0.04 6.97 6.74 2zpqA1 GLN 101 HE22 -0.01 0.29 -0.00 -0.04 7.69 7.93 2zpqA1 PRO 102 HA 0.12 0.26 0.45 -0.51 4.44 4.76 2zpqA1 PRO 102 HB2 0.06 0.19 -0.41 -0.04 2.28 2.08 2zpqA1 PRO 102 HB3 0.08 -0.11 -0.42 -0.04 2.02 1.52 2zpqA1 PRO 102 HG2 0.04 0.04 -0.11 -0.04 2.03 1.96 2zpqA1 PRO 102 HG3 0.05 -0.03 -0.10 -0.04 2.03 1.91 2zpqA1 PRO 102 HD2 0.05 0.10 0.13 -0.04 3.68 3.92 2zpqA1 PRO 102 HD3 0.06 0.08 -0.01 -0.04 3.65 3.74 2zpqA1 VAL 103 H 0.07 0.65 0.38 -0.55 8.24 8.80 2zpqA1 VAL 103 HA -0.05 0.13 0.84 -0.75 4.13 4.30 2zpqA1 VAL 103 HB -0.40 -0.05 -0.01 -0.04 2.12 1.61 2zpqA1 VAL 103 HG13 -0.01 0.05 -0.06 -0.04 0.97 0.90 2zpqA1 VAL 103 HG23 -0.24 0.02 -0.12 -0.04 0.95 0.57 2zpqA1 ALA 104 H -0.03 0.18 0.15 -0.55 8.40 8.15 2zpqA1 ALA 104 HA 0.00 0.08 0.56 -0.75 4.34 4.23 2zpqA1 ALA 104 HB3 -0.01 0.05 0.15 -0.04 1.41 1.57 2zpqA1 LEU 105 H 0.01 0.10 0.20 -0.55 8.37 8.13 2zpqA1 LEU 105 HA 0.03 0.11 0.60 -0.75 4.35 4.33 2zpqA1 LEU 105 HB2 0.02 -0.03 0.08 -0.04 1.64 1.67 2zpqA1 LEU 105 HB3 0.04 0.05 0.07 -0.04 1.64 1.76 2zpqA1 LEU 105 HG 0.02 0.03 0.07 -0.04 1.64 1.72 2zpqA1 LEU 105 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.87 2zpqA1 LEU 105 HD23 0.06 0.00 -0.01 -0.04 0.89 0.90 2zpqA1 PRO 106 HA -0.00 0.04 0.47 -0.51 4.44 4.44 2zpqA1 PRO 106 HB2 0.00 0.13 0.01 -0.04 2.28 2.38 2zpqA1 PRO 106 HB3 0.01 0.02 -0.05 -0.04 2.02 1.95 2zpqA1 PRO 106 HG2 0.04 -0.01 -0.04 -0.04 2.03 1.98 2zpqA1 PRO 106 HG3 0.06 -0.06 -0.09 -0.04 2.03 1.90 2zpqA1 PRO 106 HD2 0.06 0.03 0.15 -0.04 3.68 3.87 2zpqA1 PRO 106 HD3 0.05 0.51 0.21 -0.04 3.65 4.38 2zpqA1 SER 107 H -0.01 0.14 0.18 -0.55 8.46 8.23 2zpqA1 SER 107 HA -0.00 0.16 0.69 -0.75 4.49 4.58 2zpqA1 SER 107 HB2 -0.01 -0.02 0.10 -0.04 3.95 3.99 2zpqA1 SER 107 HB3 -0.00 0.05 0.06 -0.04 3.93 3.99 2zpqA1 SER 108 H -0.01 0.18 0.01 -0.55 8.46 8.09 2zpqA1 SER 108 HA -0.02 0.12 0.39 -0.75 4.49 4.23 2zpqA1 SER 108 HB2 -0.02 -0.03 0.10 -0.04 3.95 3.96 2zpqA1 SER 108 HB3 -0.02 0.15 -0.17 -0.04 3.93 3.85 2zpqA1 CYS 109 H -0.03 0.17 0.10 -0.55 8.50 8.18 2zpqA1 CYS 109 HA -0.06 0.05 0.70 -0.75 4.58 4.52 2zpqA1 CYS 109 HB2 -0.04 -0.01 0.11 -0.04 2.97 2.98 2zpqA1 CYS 109 HB3 -0.06 0.08 -0.04 -0.04 2.97 2.90 2zpqA1 ALA 110 H -0.13 0.10 0.15 -0.55 8.40 7.97 2zpqA1 ALA 110 HA -0.08 0.11 0.44 -0.75 4.34 4.05 2zpqA1 ALA 110 HB3 -0.15 0.00 0.05 -0.04 1.41 1.27 2zpqA1 PRO 111 HA -0.06 0.05 0.48 -0.51 4.44 4.40 2zpqA1 PRO 111 HB2 -0.04 0.09 0.04 -0.04 2.28 2.33 2zpqA1 PRO 111 HB3 -0.04 0.02 0.11 -0.04 2.02 2.07 2zpqA1 PRO 111 HG2 -0.05 0.01 -0.04 -0.04 2.03 1.91 2zpqA1 PRO 111 HG3 -0.04 0.04 0.04 -0.04 2.03 2.03 2zpqA1 PRO 111 HD2 -0.06 0.03 0.19 -0.04 3.68 3.80 2zpqA1 PRO 111 HD3 -0.05 0.22 0.20 -0.04 3.65 3.98 2zpqA1 ALA 112 H -0.04 0.05 0.12 -0.55 8.40 7.98 2zpqA1 ALA 112 HA -0.06 0.09 0.26 -0.75 4.34 3.88 2zpqA1 ALA 112 HB3 -0.01 -0.02 -0.05 -0.04 1.41 1.29 2zpqA1 GLY 113 H -0.05 0.61 0.29 -0.55 8.43 8.73 2zpqA1 GLY 113 HA2 -0.03 -0.00 0.34 -0.51 4.01 3.80 2zpqA1 GLY 113 HA3 -0.03 0.14 0.74 -0.51 4.01 4.36 2zpqA1 THR 114 H -0.07 0.35 -0.11 -0.55 8.28 7.90 2zpqA1 THR 114 HA -0.04 0.05 0.50 -0.75 4.39 4.14 2zpqA1 THR 114 HB -0.10 -0.05 0.05 -0.04 4.32 4.17 2zpqA1 THR 114 HG23 -0.06 0.01 -0.12 -0.04 1.22 1.01 2zpqA1 MET 115 H -0.02 0.13 0.21 -0.55 8.47 8.24 2zpqA1 MET 115 HA -0.03 0.08 0.58 -0.75 4.52 4.41 2zpqA1 MET 115 HB2 0.00 0.04 0.08 -0.04 2.15 2.22 2zpqA1 MET 115 HB3 0.00 -0.05 0.14 -0.04 2.03 2.08 2zpqA1 MET 115 HG2 0.03 -0.02 -0.05 -0.04 2.63 2.55 2zpqA1 MET 115 HG3 0.03 0.06 -0.18 -0.04 2.56 2.42 2zpqA1 MET 115 HE3 0.04 0.00 -0.09 -0.04 2.10 2.02 2zpqA1 CYS 116 H -0.02 0.58 0.26 -0.55 8.50 8.77 2zpqA1 CYS 116 HA -0.02 0.14 1.06 -0.75 4.58 5.01 2zpqA1 CYS 116 HB2 -0.05 0.01 -0.09 -0.04 2.97 2.79 2zpqA1 CYS 116 HB3 -0.04 0.07 -0.14 -0.04 2.97 2.82 2zpqA1 THR 117 H -0.01 0.63 0.38 -0.55 8.28 8.73 2zpqA1 THR 117 HA 0.01 0.33 1.13 -0.75 4.39 5.10 2zpqA1 THR 117 HB 0.02 -0.05 0.13 -0.04 4.32 4.38 2zpqA1 THR 117 HG23 -0.00 -0.01 -0.16 -0.04 1.22 1.01 2zpqA1 VAL 118 H -0.02 0.69 0.38 -0.55 8.24 8.73 2zpqA1 VAL 118 HA -0.02 0.42 1.06 -0.75 4.13 4.84 2zpqA1 VAL 118 HB -0.09 -0.08 -0.09 -0.04 2.12 1.82 2zpqA1 VAL 118 HG13 0.01 0.01 -0.14 -0.04 0.97 0.82 2zpqA1 VAL 118 HG23 0.08 0.04 -0.08 -0.04 0.95 0.95 2zpqA1 SER 119 H -0.04 0.38 0.29 -0.55 8.46 8.54 2zpqA1 SER 119 HA -0.17 0.31 0.95 -0.75 4.49 4.83 2zpqA1 SER 119 HB2 -0.31 0.03 0.15 -0.04 3.95 3.78 2zpqA1 SER 119 HB3 -0.16 -0.07 -0.06 -0.04 3.93 3.60 2zpqA1 GLY 120 H -0.39 0.46 0.36 -0.55 8.43 8.31 2zpqA1 GLY 120 HA2 -0.43 0.04 0.41 -0.51 4.01 3.52 2zpqA1 GLY 120 HA3 -0.12 0.05 0.60 -0.51 4.01 4.04 2zpqA1 TRP 121 H 0.14 0.21 0.06 -0.55 7.97 7.84 2zpqA1 TRP 121 HA -0.13 0.30 0.81 -0.75 4.62 4.85 2zpqA1 TRP 121 HB2 -0.80 -0.03 0.04 -0.04 3.23 2.40 2zpqA1 TRP 121 HB3 -0.37 0.03 0.16 -0.04 3.23 3.01 2zpqA1 TRP 121 HD1 -0.19 0.17 -0.40 -0.04 7.22 6.76 2zpqA1 TRP 121 HE1 -0.23 0.41 0.06 -0.04 10.20 10.41 2zpqA1 TRP 121 HE3 -0.14 0.04 -0.03 -0.04 7.59 7.42 2zpqA1 TRP 121 HZ2 -0.06 0.03 -0.42 -0.04 7.44 6.95 2zpqA1 TRP 121 HZ3 -0.01 0.16 -0.47 -0.04 7.13 6.77 2zpqA1 TRP 121 HH2 -0.02 0.09 -0.24 -0.04 7.19 6.98 2zpqA1 GLY 122 H 0.07 -0.01 -0.45 -0.55 8.43 7.49 2zpqA1 GLY 122 HA2 0.17 0.03 0.44 -0.51 4.01 4.14 2zpqA1 GLY 122 HA3 0.11 -0.04 0.02 -0.51 4.01 3.59 2zpqA1 ASN 123 H 0.08 0.22 0.10 -0.55 8.53 8.39 2zpqA1 ASN 123 HA 0.05 -0.03 0.35 -0.75 4.76 4.38 2zpqA1 ASN 123 HB2 0.05 0.00 0.05 -0.04 2.88 2.95 2zpqA1 ASN 123 HB3 0.04 -0.11 -0.06 -0.04 2.79 2.62 2zpqA1 ASN 123 HD21 0.03 0.03 0.01 -0.04 7.03 7.06 2zpqA1 ASN 123 HD22 0.03 -0.05 0.02 -0.04 7.74 7.70 2zpqA1 THR 124 H 0.03 -0.03 0.19 -0.55 8.28 7.91 2zpqA1 THR 124 HA 0.02 0.58 0.56 -0.75 4.39 4.79 2zpqA1 THR 124 HB 0.01 -0.06 0.10 -0.04 4.32 4.32 2zpqA1 THR 124 HG23 0.00 0.04 -0.19 -0.04 1.22 1.02 2zpqA1 MET 125 H 0.03 -0.04 0.05 -0.55 8.47 7.95 2zpqA1 MET 125 HA 0.02 -0.01 0.27 -0.75 4.52 4.05 2zpqA1 MET 125 HB2 0.02 0.21 -0.10 -0.04 2.15 2.24 2zpqA1 MET 125 HB3 0.02 -0.01 0.15 -0.04 2.03 2.15 2zpqA1 MET 125 HG2 0.03 -0.01 -0.47 -0.04 2.63 2.15 2zpqA1 MET 125 HG3 0.03 0.06 -0.16 -0.04 2.56 2.44 2zpqA1 MET 125 HE3 0.04 -0.00 -0.06 -0.04 2.10 2.03 2zpqA1 SER 126 H 0.02 0.12 -0.17 -0.55 8.46 7.88 2zpqA1 SER 126 HA 0.01 0.19 0.82 -0.75 4.49 4.76 2zpqA1 SER 126 HB2 0.01 0.22 -0.06 -0.04 3.95 4.08 2zpqA1 SER 126 HB3 0.01 0.02 0.00 -0.04 3.93 3.92 2zpqA1 SER 127 H 0.01 0.21 0.14 -0.55 8.46 8.27 2zpqA1 SER 127 HA 0.01 0.16 0.57 -0.75 4.49 4.49 2zpqA1 SER 127 HB2 0.01 0.03 0.12 -0.04 3.95 4.08 2zpqA1 SER 127 HB3 0.01 0.02 0.08 -0.04 3.93 3.99 2zpqA1 THR 128 H 0.01 -0.07 -0.25 -0.55 8.28 7.43 2zpqA1 THR 128 HA 0.01 0.27 0.93 -0.75 4.39 4.84 2zpqA1 THR 128 HB 0.01 0.03 0.06 -0.04 4.32 4.38 2zpqA1 THR 128 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.05 2zpqA1 ALA 129 H 0.01 -0.03 -0.16 -0.55 8.40 7.68 2zpqA1 ALA 129 HA 0.02 0.13 0.69 -0.75 4.34 4.43 2zpqA1 ALA 129 HB3 0.01 0.02 0.00 -0.04 1.41 1.41 2zpqA1 ASP 130 H 0.01 0.20 0.10 -0.55 8.40 8.17 2zpqA1 ASP 130 HA 0.02 0.11 0.63 -0.75 4.63 4.63 2zpqA1 ASP 130 HB2 0.02 0.09 0.04 -0.04 2.71 2.82 2zpqA1 ASP 130 HB3 0.01 0.02 0.20 -0.04 2.70 2.90 2zpqA1 LYS 131 H 0.03 0.20 0.14 -0.55 8.42 8.23 2zpqA1 LYS 131 HA 0.03 0.22 0.27 -0.75 4.32 4.08 2zpqA1 LYS 131 HB2 0.07 0.32 -0.18 -0.04 1.87 2.04 2zpqA1 LYS 131 HB3 0.04 -0.11 0.02 -0.04 1.79 1.69 2zpqA1 LYS 131 HG2 0.04 -0.10 0.03 -0.04 1.46 1.39 2zpqA1 LYS 131 HG3 0.05 0.01 -0.26 -0.04 1.46 1.22 2zpqA1 LYS 131 HD2 0.07 0.16 -0.21 -0.04 1.69 1.68 2zpqA1 LYS 131 HD3 0.05 -0.16 -0.06 -0.04 1.68 1.46 2zpqA1 LYS 131 HE2 0.04 0.01 -0.06 -0.04 2.99 2.95 2zpqA1 LYS 131 HE3 0.05 -0.02 -0.04 -0.04 2.99 2.94 2zpqA1 ASN 132 H 0.04 -0.03 -0.49 -0.55 8.53 7.50 2zpqA1 ASN 132 HA 0.04 0.13 0.48 -0.75 4.76 4.65 2zpqA1 ASN 132 HB2 0.01 0.01 -0.02 -0.04 2.88 2.84 2zpqA1 ASN 132 HB3 -0.03 -0.16 0.04 -0.04 2.79 2.59 2zpqA1 ASN 132 HD21 -0.00 0.04 -0.03 -0.04 7.03 7.00 2zpqA1 ASN 132 HD22 0.00 0.00 -0.03 -0.04 7.74 7.67 2zpqA1 LYS 133 H 0.04 0.47 -0.29 -0.55 8.42 8.09 2zpqA1 LYS 133 HA -0.15 0.14 0.82 -0.75 4.32 4.37 2zpqA1 LYS 133 HB2 -0.04 0.09 0.13 -0.04 1.87 2.01 2zpqA1 LYS 133 HB3 -0.19 0.03 -0.02 -0.04 1.79 1.57 2zpqA1 LYS 133 HG2 -0.05 -0.03 -0.08 -0.04 1.46 1.26 2zpqA1 LYS 133 HG3 -0.01 -0.13 -0.13 -0.04 1.46 1.14 2zpqA1 LYS 133 HD2 0.03 -0.01 0.03 -0.04 1.69 1.69 2zpqA1 LYS 133 HD3 0.08 0.03 -0.01 -0.04 1.68 1.74 2zpqA1 LYS 133 HE2 0.05 -0.01 -0.03 -0.04 2.99 2.96 2zpqA1 LYS 133 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 2zpqA1 LEU 134 H -0.15 0.48 0.19 -0.55 8.37 8.34 2zpqA1 LEU 134 HA -1.04 0.08 0.26 -0.75 4.35 2.90 2zpqA1 LEU 134 HB2 -0.39 0.08 0.12 -0.04 1.64 1.41 2zpqA1 LEU 134 HB3 -0.16 -0.10 0.11 -0.04 1.64 1.44 2zpqA1 LEU 134 HG -0.45 0.04 -0.22 -0.04 1.64 0.97 2zpqA1 LEU 134 HD13 -1.59 0.02 -0.06 -0.04 0.93 -0.74 2zpqA1 LEU 134 HD23 -0.26 -0.00 -0.02 -0.04 0.89 0.57 2zpqA1 GLN 135 H -0.44 0.49 0.35 -0.55 8.47 8.32 2zpqA1 GLN 135 HA -0.21 0.08 0.90 -0.75 4.36 4.39 2zpqA1 GLN 135 HB2 -0.18 0.07 0.10 -0.04 2.15 2.10 2zpqA1 GLN 135 HB3 -0.15 -0.06 -0.08 -0.04 2.02 1.69 2zpqA1 GLN 135 HG2 -0.12 0.20 -0.02 -0.04 2.40 2.42 2zpqA1 GLN 135 HG3 -0.07 0.07 -0.12 -0.04 2.39 2.23 2zpqA1 GLN 135 HE21 -0.02 -0.23 -0.09 -0.04 6.97 6.59 2zpqA1 GLN 135 HE22 -0.05 0.54 -0.06 -0.04 7.69 8.07 2zpqA1 CYS 136 H -0.47 0.98 0.43 -0.55 8.50 8.89 2zpqA1 CYS 136 HA -0.28 0.27 1.05 -0.75 4.58 4.86 2zpqA1 CYS 136 HB2 -0.81 0.06 -0.01 -0.04 2.97 2.17 2zpqA1 CYS 136 HB3 -0.53 -0.03 -0.06 -0.04 2.97 2.31 2zpqA1 LEU 137 H -0.14 0.42 0.29 -0.55 8.37 8.39 2zpqA1 LEU 137 HA 0.03 0.08 0.68 -0.75 4.35 4.38 2zpqA1 LEU 137 HB2 -0.03 0.04 -0.29 -0.04 1.64 1.32 2zpqA1 LEU 137 HB3 -0.01 -0.01 -0.11 -0.04 1.64 1.47 2zpqA1 LEU 137 HG 0.12 0.02 -0.52 -0.04 1.64 1.21 2zpqA1 LEU 137 HD13 0.11 -0.02 -0.15 -0.04 0.93 0.83 2zpqA1 LEU 137 HD23 0.09 -0.01 -0.33 -0.04 0.89 0.60 2zpqA1 ASN 138 H 0.18 0.19 0.13 -0.55 8.53 8.49 2zpqA1 ASN 138 HA 0.07 0.35 1.02 -0.75 4.76 5.45 2zpqA1 ASN 138 HB2 0.14 -0.02 0.15 -0.04 2.88 3.11 2zpqA1 ASN 138 HB3 0.10 0.01 0.02 -0.04 2.79 2.87 2zpqA1 ASN 138 HD21 0.15 -0.00 -0.05 -0.04 7.03 7.08 2zpqA1 ASN 138 HD22 0.13 0.01 0.01 -0.04 7.74 7.85 2zpqA1 ILE 139 H 0.02 0.49 0.17 -0.55 8.25 8.38 2zpqA1 ILE 139 HA -0.02 0.23 0.84 -0.75 4.18 4.49 2zpqA1 ILE 139 HB -0.10 -0.02 -0.18 -0.04 1.89 1.55 2zpqA1 ILE 139 HG12 -0.04 0.03 -0.21 -0.04 1.49 1.23 2zpqA1 ILE 139 HG13 -0.09 -0.05 -0.25 -0.04 1.21 0.79 2zpqA1 ILE 139 HG23 0.11 -0.00 -0.42 -0.04 0.93 0.58 2zpqA1 ILE 139 HD13 -0.16 -0.01 -0.29 -0.04 0.88 0.38 2zpqA1 PRO 140 HA -0.07 0.30 0.70 -0.51 4.44 4.85 2zpqA1 PRO 140 HB2 -0.09 0.03 -0.07 -0.04 2.28 2.11 2zpqA1 PRO 140 HB3 -0.06 0.03 -0.03 -0.04 2.02 1.92 2zpqA1 PRO 140 HG2 -0.32 0.04 0.13 -0.04 2.03 1.85 2zpqA1 PRO 140 HG3 -0.28 0.02 0.07 -0.04 2.03 1.81 2zpqA1 PRO 140 HD2 -0.84 0.07 0.24 -0.04 3.68 3.11 2zpqA1 PRO 140 HD3 -0.25 0.17 0.08 -0.04 3.65 3.61 2zpqA1 ILE 141 H -0.08 0.53 0.22 -0.55 8.25 8.37 2zpqA1 ILE 141 HA 0.02 0.11 0.62 -0.75 4.18 4.18 2zpqA1 ILE 141 HB -0.11 -0.14 0.18 -0.04 1.89 1.78 2zpqA1 ILE 141 HG12 -0.19 -0.01 -0.09 -0.04 1.49 1.16 2zpqA1 ILE 141 HG13 -0.14 0.13 0.02 -0.04 1.21 1.18 2zpqA1 ILE 141 HG23 -0.13 0.05 -0.14 -0.04 0.93 0.66 2zpqA1 ILE 141 HD13 -0.42 0.01 -0.12 -0.04 0.88 0.30 2zpqA1 LEU 142 H 0.07 0.71 0.31 -0.55 8.37 8.91 2zpqA1 LEU 142 HA -0.02 0.09 0.73 -0.75 4.35 4.39 2zpqA1 LEU 142 HB2 0.03 0.02 -0.17 -0.04 1.64 1.48 2zpqA1 LEU 142 HB3 -0.01 -0.08 -0.03 -0.04 1.64 1.48 2zpqA1 LEU 142 HG -0.05 0.04 -0.19 -0.04 1.64 1.40 2zpqA1 LEU 142 HD13 -0.03 -0.02 -0.35 -0.04 0.93 0.49 2zpqA1 LEU 142 HD23 -0.07 0.03 -0.10 -0.04 0.89 0.70 2zpqA1 SER 143 H 0.00 0.11 0.15 -0.55 8.46 8.17 2zpqA1 SER 143 HA 0.04 0.14 0.50 -0.75 4.49 4.42 2zpqA1 SER 143 HB2 0.04 0.00 0.16 -0.04 3.95 4.11 2zpqA1 SER 143 HB3 0.01 0.13 0.15 -0.04 3.93 4.18 2zpqA1 TYR 144 H 0.17 0.20 0.21 -0.55 8.29 8.32 2zpqA1 TYR 144 HA 0.04 0.14 0.42 -0.75 4.56 4.41 2zpqA1 TYR 144 HB2 0.02 0.10 0.16 -0.04 3.06 3.30 2zpqA1 TYR 144 HB3 0.01 -0.04 0.15 -0.04 2.98 3.06 2zpqA1 TYR 144 HD2 0.03 0.02 -0.07 -0.04 7.15 7.09 2zpqA1 TYR 144 HE2 0.03 0.08 -0.09 -0.04 6.85 6.84 2zpqA1 SER 145 H 0.09 0.08 -0.14 -0.55 8.46 7.95 2zpqA1 SER 145 HA -0.14 0.12 0.41 -0.75 4.49 4.12 2zpqA1 SER 145 HB2 0.02 -0.04 0.05 -0.04 3.95 3.94 2zpqA1 SER 145 HB3 -0.00 0.08 -0.03 -0.04 3.93 3.94 2zpqA1 ASP 146 H -0.03 0.06 -0.29 -0.55 8.40 7.59 2zpqA1 ASP 146 HA -0.06 0.11 0.42 -0.75 4.63 4.34 2zpqA1 ASP 146 HB2 -0.03 0.03 0.07 -0.04 2.71 2.74 2zpqA1 ASP 146 HB3 -0.05 0.05 -0.06 -0.04 2.70 2.61 2zpqA1 CYS 147 H -0.09 0.37 -0.34 -0.55 8.50 7.89 2zpqA1 CYS 147 HA -0.05 0.07 0.34 -0.75 4.58 4.18 2zpqA1 CYS 147 HB2 -0.02 0.06 0.04 -0.04 2.97 3.01 2zpqA1 CYS 147 HB3 -0.17 0.11 0.11 -0.04 2.97 2.98 2zpqA1 ASN 148 H -0.37 0.69 0.03 -0.55 8.53 8.34 2zpqA1 ASN 148 HA -0.10 0.08 0.28 -0.75 4.76 4.26 2zpqA1 ASN 148 HB2 -0.70 0.01 0.08 -0.04 2.88 2.24 2zpqA1 ASN 148 HB3 -0.32 0.03 0.05 -0.04 2.79 2.51 2zpqA1 ASN 148 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.95 2zpqA1 ASN 148 HD22 -0.06 0.08 -0.18 -0.04 7.74 7.53 2zpqA1 ASN 149 H -0.13 0.43 -0.41 -0.55 8.53 7.88 2zpqA1 ASN 149 HA -0.06 -0.01 0.40 -0.75 4.76 4.33 2zpqA1 ASN 149 HB2 -0.08 0.05 0.17 -0.04 2.88 2.97 2zpqA1 ASN 149 HB3 -0.07 -0.03 -0.00 -0.04 2.79 2.65 2zpqA1 ASN 149 HD21 -0.03 -0.09 -0.06 -0.04 7.03 6.82 2zpqA1 ASN 149 HD22 -0.04 -0.04 -0.05 -0.04 7.74 7.56 2zpqA1 SER 150 H -0.16 0.29 -0.33 -0.55 8.46 7.71 2zpqA1 SER 150 HA -0.27 0.06 0.54 -0.75 4.49 4.07 2zpqA1 SER 150 HB2 -0.42 0.03 0.14 -0.04 3.95 3.66 2zpqA1 SER 150 HB3 -0.79 0.09 0.12 -0.04 3.93 3.31 2zpqA1 TYR 151 H -0.08 0.36 -0.22 -0.55 8.29 7.80 2zpqA1 TYR 151 HA -0.04 0.20 0.77 -0.75 4.56 4.73 2zpqA1 TYR 151 HB2 0.02 -0.08 0.05 -0.04 3.06 3.01 2zpqA1 TYR 151 HB3 0.13 -0.05 0.03 -0.04 2.98 3.04 2zpqA1 TYR 151 HD2 -0.33 0.00 -0.06 -0.04 7.15 6.73 2zpqA1 TYR 151 HE2 -0.46 -0.00 -0.08 -0.04 6.85 6.27 2zpqA1 PRO 152 HA 0.01 -0.01 0.48 -0.51 4.44 4.41 2zpqA1 PRO 152 HB2 0.03 -0.04 0.12 -0.04 2.28 2.35 2zpqA1 PRO 152 HB3 0.02 -0.05 0.07 -0.04 2.02 2.01 2zpqA1 PRO 152 HG2 -0.00 -0.03 0.05 -0.04 2.03 2.01 2zpqA1 PRO 152 HG3 -0.02 0.12 0.10 -0.04 2.03 2.19 2zpqA1 PRO 152 HD2 0.03 0.03 0.02 -0.04 3.68 3.72 2zpqA1 PRO 152 HD3 -0.06 0.27 -0.73 -0.04 3.65 3.08 2zpqA1 GLY 153 H 0.04 0.09 0.23 -0.55 8.43 8.23 2zpqA1 GLY 153 HA2 0.07 -0.03 0.37 -0.51 4.01 3.91 2zpqA1 GLY 153 HA3 0.05 0.09 0.48 -0.51 4.01 4.13 2zpqA1 MET 154 H 0.10 0.63 -0.23 -0.55 8.47 8.42 2zpqA1 MET 154 HA 0.02 0.16 0.77 -0.75 4.52 4.71 2zpqA1 MET 154 HB2 0.23 0.10 -0.04 -0.04 2.15 2.40 2zpqA1 MET 154 HB3 -0.04 -0.05 0.07 -0.04 2.03 1.97 2zpqA1 MET 154 HG2 -0.02 -0.04 -0.11 -0.04 2.63 2.42 2zpqA1 MET 154 HG3 0.07 0.17 -0.30 -0.04 2.56 2.46 2zpqA1 MET 154 HE3 0.19 0.02 -0.15 -0.04 2.10 2.11 2zpqA1 ILE 155 H 0.11 0.06 -0.13 -0.55 8.25 7.74 2zpqA1 ILE 155 HA 0.20 0.14 0.79 -0.75 4.18 4.56 2zpqA1 ILE 155 HB 0.07 -0.06 0.04 -0.04 1.89 1.90 2zpqA1 ILE 155 HG12 0.09 0.09 -0.16 -0.04 1.49 1.47 2zpqA1 ILE 155 HG13 -0.02 -0.11 -0.37 -0.04 1.21 0.68 2zpqA1 ILE 155 HG23 0.19 0.00 -0.19 -0.04 0.93 0.89 2zpqA1 ILE 155 HD13 0.14 0.04 -0.29 -0.04 0.88 0.73 2zpqA1 THR 156 H 0.15 0.14 0.11 -0.55 8.28 8.13 2zpqA1 THR 156 HA 0.10 0.26 0.78 -0.75 4.39 4.77 2zpqA1 THR 156 HB 0.04 -0.08 0.17 -0.04 4.32 4.41 2zpqA1 THR 156 HG23 0.02 0.07 -0.10 -0.04 1.22 1.17 2zpqA1 ASN 157 H 0.03 0.17 0.17 -0.55 8.53 8.36 2zpqA1 ASN 157 HA 0.01 0.14 0.47 -0.75 4.76 4.64 2zpqA1 ASN 157 HB2 -0.05 0.04 0.11 -0.04 2.88 2.95 2zpqA1 ASN 157 HB3 -0.03 0.03 0.15 -0.04 2.79 2.90 2zpqA1 ASN 157 HD21 -0.10 0.01 -0.04 -0.04 7.03 6.86 2zpqA1 ASN 157 HD22 -0.10 0.03 -0.06 -0.04 7.74 7.57 2zpqA1 ALA 158 H 0.05 -0.01 -0.25 -0.55 8.40 7.65 2zpqA1 ALA 158 HA 0.03 0.24 0.71 -0.75 4.34 4.56 2zpqA1 ALA 158 HB3 0.18 -0.02 0.13 -0.04 1.41 1.66 2zpqA1 MET 159 H 0.14 0.45 -0.47 -0.55 8.47 8.04 2zpqA1 MET 159 HA 0.11 0.34 1.14 -0.75 4.52 5.36 2zpqA1 MET 159 HB2 0.16 -0.00 0.03 -0.04 2.15 2.29 2zpqA1 MET 159 HB3 0.07 0.01 0.02 -0.04 2.03 2.09 2zpqA1 MET 159 HG2 0.23 0.09 -0.11 -0.04 2.63 2.80 2zpqA1 MET 159 HG3 0.16 -0.27 -0.31 -0.04 2.56 2.10 2zpqA1 MET 159 HE3 0.03 0.06 -0.05 -0.04 2.10 2.09 2zpqA1 PHE 160 H -0.13 0.44 0.30 -0.55 8.34 8.40 2zpqA1 PHE 160 HA 0.07 0.04 0.53 -0.75 4.62 4.51 2zpqA1 PHE 160 HB2 0.05 0.04 0.09 -0.04 3.15 3.28 2zpqA1 PHE 160 HB3 0.06 0.07 -0.22 -0.04 3.06 2.93 2zpqA1 PHE 160 HD2 0.05 0.09 -0.40 -0.04 7.28 6.98 2zpqA1 PHE 160 HE2 -0.06 0.11 -0.25 -0.04 7.38 7.14 2zpqA1 PHE 160 HZ -0.13 -0.07 -0.28 -0.04 7.32 6.80 2zpqA1 CYS 161 H 0.18 0.14 0.12 -0.55 8.50 8.38 2zpqA1 CYS 161 HA -0.03 0.36 0.94 -0.75 4.58 5.10 2zpqA1 CYS 161 HB2 0.04 -0.09 0.00 -0.04 2.97 2.88 2zpqA1 CYS 161 HB3 0.01 0.02 -0.11 -0.04 2.97 2.86 2zpqA1 ALA 162 H 0.16 0.65 0.22 -0.55 8.40 8.88 2zpqA1 ALA 162 HA 0.05 0.11 0.73 -0.75 4.34 4.47 2zpqA1 ALA 162 HB3 0.07 0.01 -0.27 -0.04 1.41 1.18 2zpqA1 GLY 163 H -0.18 0.65 0.21 -0.55 8.43 8.56 2zpqA1 GLY 163 HA2 -0.20 0.05 0.29 -0.51 4.01 3.63 2zpqA1 GLY 163 HA3 -0.02 0.11 0.99 -0.51 4.01 4.57 2zpqA1 TYR 164 H 0.10 0.33 0.16 -0.55 8.29 8.32 2zpqA1 TYR 164 HA 0.01 0.13 0.93 -0.75 4.56 4.88 2zpqA1 TYR 164 HB2 0.02 0.05 0.10 -0.04 3.06 3.19 2zpqA1 TYR 164 HB3 0.01 -0.05 0.05 -0.04 2.98 2.94 2zpqA1 TYR 164 HD2 0.02 0.02 -0.00 -0.04 7.15 7.14 2zpqA1 TYR 164 HE2 0.02 0.07 0.01 -0.04 6.85 6.91 2zpqA1 LEU 165 H 0.05 0.21 0.11 -0.55 8.37 8.19 2zpqA1 LEU 165 HA 0.00 0.11 0.38 -0.75 4.35 4.08 2zpqA1 LEU 165 HB2 0.02 0.01 0.08 -0.04 1.64 1.70 2zpqA1 LEU 165 HB3 -0.01 0.05 0.08 -0.04 1.64 1.71 2zpqA1 LEU 165 HG -0.02 -0.04 0.01 -0.04 1.64 1.55 2zpqA1 LEU 165 HD13 -0.03 0.00 0.01 -0.04 0.93 0.87 2zpqA1 LEU 165 HD23 -0.06 0.02 -0.09 -0.04 0.89 0.72 2zpqA1 GLU 166 H 0.10 0.03 -0.31 -0.55 8.60 7.88 2zpqA1 GLU 166 HA 0.02 0.09 0.52 -0.75 4.29 4.17 2zpqA1 GLU 166 HB2 0.02 0.06 0.08 -0.04 2.09 2.22 2zpqA1 GLU 166 HB3 0.03 -0.04 0.07 -0.04 1.99 2.01 2zpqA1 GLU 166 HG2 0.12 -0.21 0.02 -0.04 2.34 2.23 2zpqA1 GLU 166 HG3 0.03 0.24 -0.08 -0.04 2.34 2.49 2zpqA1 GLY 167 H 0.09 0.28 -0.50 -0.55 8.43 7.75 2zpqA1 GLY 167 HA2 0.06 0.02 -0.03 -0.51 4.01 3.55 2zpqA1 GLY 167 HA3 0.04 0.18 0.30 -0.51 4.01 4.01 2zpqA1 GLY 168 H 0.04 0.57 0.17 -0.55 8.43 8.67 2zpqA1 GLY 168 HA2 0.01 0.02 0.37 -0.51 4.01 3.90 2zpqA1 GLY 168 HA3 -0.01 0.15 0.69 -0.51 4.01 4.33 2zpqA1 LYS 169 H 0.08 0.11 -0.42 -0.55 8.42 7.64 2zpqA1 LYS 169 HA 0.06 0.47 0.89 -0.75 4.32 4.98 2zpqA1 LYS 169 HB2 0.16 -0.13 0.05 -0.04 1.87 1.91 2zpqA1 LYS 169 HB3 0.16 0.01 -0.06 -0.04 1.79 1.87 2zpqA1 LYS 169 HG2 -0.02 0.21 0.02 -0.04 1.46 1.63 2zpqA1 LYS 169 HG3 -0.11 -0.07 -0.32 -0.04 1.46 0.91 2zpqA1 LYS 169 HD2 -0.75 -0.09 -0.03 -0.04 1.69 0.79 2zpqA1 LYS 169 HD3 -0.08 0.02 -0.00 -0.04 1.68 1.58 2zpqA1 LYS 169 HE2 -0.05 0.19 0.07 -0.04 2.99 3.15 2zpqA1 LYS 169 HE3 -0.17 -0.04 -0.00 -0.04 2.99 2.74 2zpqA1 ASP 170 H 0.07 0.67 0.23 -0.55 8.40 8.83 2zpqA1 ASP 170 HA 0.12 0.02 0.49 -0.75 4.63 4.50 2zpqA1 ASP 170 HB2 0.09 0.15 -0.27 -0.04 2.71 2.63 2zpqA1 ASP 170 HB3 0.06 -0.05 -0.15 -0.04 2.70 2.52 2zpqA1 SER 171 H 0.10 0.07 0.12 -0.55 8.46 8.20 2zpqA1 SER 171 HA 0.06 0.19 0.60 -0.75 4.49 4.59 2zpqA1 SER 171 HB2 0.09 -0.01 0.02 -0.04 3.95 4.01 2zpqA1 SER 171 HB3 0.16 0.03 -0.04 -0.04 3.93 4.04 2zpqA1 CYS 172 H 0.06 0.22 0.07 -0.55 8.50 8.30 2zpqA1 CYS 172 HA 0.05 0.16 0.52 -0.75 4.58 4.55 2zpqA1 CYS 172 HB2 0.05 0.08 -0.50 -0.04 2.97 2.55 2zpqA1 CYS 172 HB3 0.06 0.14 -0.14 -0.04 2.97 2.98 2zpqA1 GLN 173 H 0.07 0.17 0.09 -0.55 8.47 8.25 2zpqA1 GLN 173 HA 0.12 0.04 0.48 -0.75 4.36 4.24 2zpqA1 GLN 173 HB2 0.08 -0.02 0.12 -0.04 2.15 2.29 2zpqA1 GLN 173 HB3 0.11 0.08 0.05 -0.04 2.02 2.22 2zpqA1 GLN 173 HG2 0.07 0.05 0.05 -0.04 2.40 2.54 2zpqA1 GLN 173 HG3 0.09 0.03 0.06 -0.04 2.39 2.52 2zpqA1 GLN 173 HE21 0.06 -0.00 0.00 -0.04 6.97 6.98 2zpqA1 GLN 173 HE22 0.05 0.04 0.03 -0.04 7.69 7.77 2zpqA1 GLY 174 H 0.15 0.19 0.18 -0.55 8.43 8.41 2zpqA1 GLY 174 HA2 0.21 0.15 0.22 -0.51 4.01 4.08 2zpqA1 GLY 174 HA3 0.21 0.15 0.76 -0.51 4.01 4.62 2zpqA1 ASP 175 H 0.13 0.53 -0.31 -0.55 8.40 8.20 2zpqA1 ASP 175 HA 0.14 0.06 0.73 -0.75 4.63 4.81 2zpqA1 ASP 175 HB2 0.08 0.09 0.09 -0.04 2.71 2.93 2zpqA1 ASP 175 HB3 0.07 0.04 0.04 -0.04 2.70 2.80 2zpqA1 SER 176 H 0.13 -0.05 0.01 -0.55 8.46 8.01 2zpqA1 SER 176 HA 0.13 0.05 0.28 -0.75 4.49 4.20 2zpqA1 SER 176 HB2 0.15 0.01 0.12 -0.04 3.95 4.19 2zpqA1 SER 176 HB3 0.16 0.08 0.01 -0.04 3.93 4.14 2zpqA1 GLY 177 H 0.07 0.71 0.32 -0.55 8.43 8.98 2zpqA1 GLY 177 HA2 -0.00 -0.11 0.42 -0.51 4.01 3.81 2zpqA1 GLY 177 HA3 -0.04 0.22 0.74 -0.51 4.01 4.42 2zpqA1 GLY 178 H 0.08 0.45 -0.25 -0.55 8.43 8.16 2zpqA1 GLY 178 HA2 0.07 0.01 0.39 -0.51 4.01 3.98 2zpqA1 GLY 178 HA3 0.06 0.21 0.44 -0.51 4.01 4.21 2zpqA1 PRO 179 HA 0.10 0.28 0.77 -0.51 4.44 5.08 2zpqA1 PRO 179 HB2 0.16 -0.02 -0.07 -0.04 2.28 2.30 2zpqA1 PRO 179 HB3 0.21 0.06 0.02 -0.04 2.02 2.27 2zpqA1 PRO 179 HG2 0.09 -0.06 0.13 -0.04 2.03 2.15 2zpqA1 PRO 179 HG3 0.15 0.03 0.06 -0.04 2.03 2.22 2zpqA1 PRO 179 HD2 0.01 0.18 0.30 -0.04 3.68 4.13 2zpqA1 PRO 179 HD3 0.08 0.23 0.18 -0.04 3.65 4.09 2zpqA1 VAL 180 H 0.06 0.47 0.19 -0.55 8.24 8.41 2zpqA1 VAL 180 HA -0.04 0.29 0.83 -0.75 4.13 4.45 2zpqA1 VAL 180 HB 0.06 -0.20 0.15 -0.04 2.12 2.09 2zpqA1 VAL 180 HG13 -0.04 -0.00 -0.24 -0.04 0.97 0.65 2zpqA1 VAL 180 HG23 -0.40 0.01 -0.35 -0.04 0.95 0.17 2zpqA1 VAL 181 H 0.00 0.74 0.27 -0.55 8.24 8.70 2zpqA1 VAL 181 HA -0.02 0.29 1.08 -0.75 4.13 4.72 2zpqA1 VAL 181 HB -0.00 -0.01 0.11 -0.04 2.12 2.18 2zpqA1 VAL 181 HG13 -0.06 -0.02 -0.25 -0.04 0.97 0.60 2zpqA1 VAL 181 HG23 -0.11 0.01 -0.17 -0.04 0.95 0.64 2zpqA1 CYS 182 H -0.03 0.75 0.35 -0.55 8.50 9.02 2zpqA1 CYS 182 HA -0.03 0.19 1.02 -0.75 4.58 5.01 2zpqA1 CYS 182 HB2 -0.06 -0.00 0.07 -0.04 2.97 2.94 2zpqA1 CYS 182 HB3 -0.06 0.07 -0.05 -0.04 2.97 2.89 2zpqA1 ASN 183 H -0.02 0.24 0.16 -0.55 8.53 8.36 2zpqA1 ASN 183 HA -0.01 0.05 0.35 -0.75 4.76 4.39 2zpqA1 ASN 183 HB2 -0.03 0.12 -0.11 -0.04 2.88 2.82 2zpqA1 ASN 183 HB3 -0.02 0.02 0.19 -0.04 2.79 2.94 2zpqA1 ASN 183 HD21 -0.01 0.01 0.06 -0.04 7.03 7.05 2zpqA1 ASN 183 HD22 -0.01 0.01 0.10 -0.04 7.74 7.80 2zpqA1 GLY 184 H -0.02 0.03 -0.25 -0.55 8.43 7.64 2zpqA1 GLY 184 HA2 -0.03 -0.00 0.23 -0.51 4.01 3.70 2zpqA1 GLY 184 HA3 -0.02 0.10 0.39 -0.51 4.01 3.96 2zpqA1 GLU 185 H -0.04 0.25 -0.31 -0.55 8.60 7.96 2zpqA1 GLU 185 HA -0.04 0.32 0.83 -0.75 4.29 4.65 2zpqA1 GLU 185 HB2 -0.02 0.01 -0.05 -0.04 2.09 1.98 2zpqA1 GLU 185 HB3 -0.01 -0.03 -0.29 -0.04 1.99 1.61 2zpqA1 GLU 185 HG2 -0.02 0.11 -0.20 -0.04 2.34 2.19 2zpqA1 GLU 185 HG3 -0.02 0.14 -0.35 -0.04 2.34 2.07 2zpqA1 LEU 186 H -0.02 0.71 0.16 -0.55 8.37 8.68 2zpqA1 LEU 186 HA -0.01 0.07 0.65 -0.75 4.35 4.31 2zpqA1 LEU 186 HB2 -0.02 0.02 0.01 -0.04 1.64 1.62 2zpqA1 LEU 186 HB3 0.03 -0.01 0.18 -0.04 1.64 1.81 2zpqA1 LEU 186 HG 0.09 -0.04 -0.19 -0.04 1.64 1.45 2zpqA1 LEU 186 HD13 0.06 0.03 0.01 -0.04 0.93 0.99 2zpqA1 LEU 186 HD23 0.08 0.00 -0.06 -0.04 0.89 0.88 2zpqA1 GLN 187 H 0.02 0.42 0.46 -0.55 8.47 8.83 2zpqA1 GLN 187 HA 0.05 0.05 0.73 -0.75 4.36 4.43 2zpqA1 GLN 187 HB2 -0.02 0.06 0.08 -0.04 2.15 2.22 2zpqA1 GLN 187 HB3 -0.13 -0.06 0.05 -0.04 2.02 1.85 2zpqA1 GLN 187 HG2 -0.03 0.05 -0.09 -0.04 2.40 2.29 2zpqA1 GLN 187 HG3 -0.09 -0.01 0.02 -0.04 2.39 2.28 2zpqA1 GLN 187 HE21 -0.05 0.47 0.18 -0.04 6.97 7.54 2zpqA1 GLN 187 HE22 -0.04 0.03 -0.01 -0.04 7.69 7.63 2zpqA1 GLY 188 H 0.13 0.42 0.25 -0.55 8.43 8.69 2zpqA1 GLY 188 HA2 0.31 0.38 1.00 -0.51 4.01 5.19 2zpqA1 GLY 188 HA3 0.29 -0.03 0.22 -0.51 4.01 3.98 2zpqA1 VAL 189 H 0.14 0.29 0.22 -0.55 8.24 8.34 2zpqA1 VAL 189 HA 0.13 0.46 0.82 -0.75 4.13 4.78 2zpqA1 VAL 189 HB 0.09 -0.11 0.10 -0.04 2.12 2.15 2zpqA1 VAL 189 HG13 0.07 0.10 -0.31 -0.04 0.97 0.79 2zpqA1 VAL 189 HG23 0.10 0.01 -0.23 -0.04 0.95 0.79 2zpqA1 VAL 190 H 0.16 0.64 0.02 -0.55 8.24 8.51 2zpqA1 VAL 190 HA 0.12 0.03 0.35 -0.75 4.13 3.88 2zpqA1 VAL 190 HB 0.11 -0.18 0.08 -0.04 2.12 2.08 2zpqA1 VAL 190 HG13 0.03 -0.01 -0.30 -0.04 0.97 0.64 2zpqA1 VAL 190 HG23 0.22 0.06 -0.13 -0.04 0.95 1.06 2zpqA1 SER 191 H -0.34 0.36 0.42 -0.55 8.46 8.34 2zpqA1 SER 191 HA 0.25 0.10 1.12 -0.75 4.49 5.20 2zpqA1 SER 191 HB2 0.07 -0.06 0.08 -0.04 3.95 4.00 2zpqA1 SER 191 HB3 -0.06 0.08 0.07 -0.04 3.93 3.99 2zpqA1 TRP 192 H -0.41 0.48 0.34 -0.55 7.97 7.83 2zpqA1 TRP 192 HA -0.15 0.12 0.54 -0.75 4.62 4.37 2zpqA1 TRP 192 HB2 -0.14 -0.07 0.18 -0.04 3.23 3.16 2zpqA1 TRP 192 HB3 -0.20 0.11 -0.12 -0.04 3.23 2.98 2zpqA1 TRP 192 HD1 -0.15 -0.09 -0.17 -0.04 7.22 6.76 2zpqA1 TRP 192 HE1 -0.17 -0.02 -0.07 -0.04 10.20 9.90 2zpqA1 TRP 192 HE3 -0.28 -0.05 -0.13 -0.04 7.59 7.09 2zpqA1 TRP 192 HZ2 -0.26 0.05 -0.11 -0.04 7.44 7.07 2zpqA1 TRP 192 HZ3 -1.37 0.01 -0.11 -0.04 7.13 5.62 2zpqA1 TRP 192 HH2 -0.64 0.00 -0.12 -0.04 7.19 6.39 2zpqA1 GLY 193 H 0.40 0.31 0.20 -0.55 8.43 8.80 2zpqA1 GLY 193 HA2 -0.39 0.08 0.31 -0.51 4.01 3.50 2zpqA1 GLY 193 HA3 -0.10 0.14 0.44 -0.51 4.01 3.98 2zpqA1 TYR 194 H 0.37 0.25 0.06 -0.55 8.29 8.43 2zpqA1 TYR 194 HA 0.14 0.07 0.89 -0.75 4.56 4.90 2zpqA1 TYR 194 HB2 0.31 0.06 0.15 -0.04 3.06 3.54 2zpqA1 TYR 194 HB3 0.15 -0.01 0.02 -0.04 2.98 3.10 2zpqA1 TYR 194 HD2 0.22 0.02 -0.33 -0.04 7.15 7.02 2zpqA1 TYR 194 HE2 0.08 0.00 -0.04 -0.04 6.85 6.85 2zpqA1 GLY 195 H 0.12 0.10 0.12 -0.55 8.43 8.23 2zpqA1 GLY 195 HA2 0.07 -0.01 0.30 -0.51 4.01 3.86 2zpqA1 GLY 195 HA3 0.09 0.10 0.47 -0.51 4.01 4.16 2zpqA1 CYS 196 H 0.06 0.23 0.08 -0.55 8.50 8.32 2zpqA1 CYS 196 HA 0.05 0.20 0.70 -0.75 4.58 4.78 2zpqA1 CYS 196 HB2 0.05 -0.04 -0.01 -0.04 2.97 2.92 2zpqA1 CYS 196 HB3 0.05 0.10 -0.15 -0.04 2.97 2.92 2zpqA1 ALA 197 H 0.05 0.23 -0.01 -0.55 8.40 8.12 2zpqA1 ALA 197 HA 0.06 0.05 0.11 -0.75 4.34 3.81 2zpqA1 ALA 197 HB3 0.04 0.00 -0.20 -0.04 1.41 1.22 2zpqA1 GLU 198 H 0.06 0.12 -0.44 -0.55 8.60 7.78 2zpqA1 GLU 198 HA 0.04 0.14 0.59 -0.75 4.29 4.30 2zpqA1 GLU 198 HB2 0.07 0.10 0.00 -0.04 2.09 2.22 2zpqA1 GLU 198 HB3 0.04 0.09 -0.03 -0.04 1.99 2.06 2zpqA1 GLU 198 HG2 0.06 -0.11 -0.13 -0.04 2.34 2.11 2zpqA1 GLU 198 HG3 0.07 -0.01 -0.01 -0.04 2.34 2.35 2zpqA1 PRO 199 HA 0.02 0.09 0.16 -0.51 4.44 4.20 2zpqA1 PRO 199 HB2 0.01 -0.04 0.05 -0.04 2.28 2.26 2zpqA1 PRO 199 HB3 0.01 0.04 0.07 -0.04 2.02 2.09 2zpqA1 PRO 199 HG2 0.01 -0.03 0.09 -0.04 2.03 2.06 2zpqA1 PRO 199 HG3 0.02 0.29 0.05 -0.04 2.03 2.35 2zpqA1 PRO 199 HD2 0.02 0.05 0.19 -0.04 3.68 3.90 2zpqA1 PRO 199 HD3 0.02 0.17 0.27 -0.04 3.65 4.08 2zpqA1 GLY 200 H -0.01 0.61 0.31 -0.55 8.43 8.79 2zpqA1 GLY 200 HA2 -0.07 -0.08 0.40 -0.51 4.01 3.74 2zpqA1 GLY 200 HA3 -0.06 0.08 0.48 -0.51 4.01 4.00 2zpqA1 ASN 201 H -0.03 0.47 -0.50 -0.55 8.53 7.93 2zpqA1 ASN 201 HA -0.30 0.20 0.89 -0.75 4.76 4.80 2zpqA1 ASN 201 HB2 0.07 -0.03 0.06 -0.04 2.88 2.94 2zpqA1 ASN 201 HB3 0.17 -0.12 0.14 -0.04 2.79 2.94 2zpqA1 ASN 201 HD21 0.02 -0.05 -0.14 -0.04 7.03 6.81 2zpqA1 ASN 201 HD22 0.01 0.24 -0.36 -0.04 7.74 7.58 2zpqA1 PRO 202 HA 0.02 0.03 0.41 -0.51 4.44 4.39 2zpqA1 PRO 202 HB2 -0.00 0.07 -0.16 -0.04 2.28 2.14 2zpqA1 PRO 202 HB3 -0.02 -0.09 -0.23 -0.04 2.02 1.64 2zpqA1 PRO 202 HG2 0.02 0.05 -0.16 -0.04 2.03 1.90 2zpqA1 PRO 202 HG3 -0.06 -0.03 -0.17 -0.04 2.03 1.73 2zpqA1 PRO 202 HD2 -0.31 0.24 -0.02 -0.04 3.68 3.54 2zpqA1 PRO 202 HD3 -0.11 0.02 -0.27 -0.04 3.65 3.25 2zpqA1 GLY 203 H 0.02 0.17 0.27 -0.55 8.43 8.34 2zpqA1 GLY 203 HA2 -0.28 0.18 0.61 -0.51 4.01 4.01 2zpqA1 GLY 203 HA3 -0.19 -0.07 0.40 -0.51 4.01 3.64 2zpqA1 VAL 204 H -0.85 0.79 0.44 -0.55 8.24 8.08 2zpqA1 VAL 204 HA -0.55 0.17 0.94 -0.75 4.13 3.93 2zpqA1 VAL 204 HB -2.34 -0.11 0.02 -0.04 2.12 -0.35 2zpqA1 VAL 204 HG13 -0.54 -0.00 -0.12 -0.04 0.97 0.27 2zpqA1 VAL 204 HG23 -1.87 0.04 -0.19 -0.04 0.95 -1.11 2zpqA1 TYR 205 H -0.47 0.67 0.35 -0.55 8.29 8.29 2zpqA1 TYR 205 HA -0.25 0.14 1.13 -0.75 4.56 4.83 2zpqA1 TYR 205 HB2 -1.65 0.04 -0.07 -0.04 3.06 1.34 2zpqA1 TYR 205 HB3 -0.42 -0.06 -0.07 -0.04 2.98 2.39 2zpqA1 TYR 205 HD2 -0.29 0.08 -0.43 -0.04 7.15 6.47 2zpqA1 TYR 205 HE2 -0.08 0.09 -0.14 -0.04 6.85 6.68 2zpqA1 ALA 206 H 0.04 0.51 0.30 -0.55 8.40 8.70 2zpqA1 ALA 206 HA 0.13 0.20 0.68 -0.75 4.34 4.60 2zpqA1 ALA 206 HB3 0.10 -0.02 0.05 -0.04 1.41 1.50 2zpqA1 LYS 207 H 0.27 0.66 0.16 -0.55 8.42 8.95 2zpqA1 LYS 207 HA 0.50 0.22 0.65 -0.75 4.32 4.94 2zpqA1 LYS 207 HB2 0.41 0.06 -0.23 -0.04 1.87 2.08 2zpqA1 LYS 207 HB3 0.18 -0.04 0.05 -0.04 1.79 1.95 2zpqA1 LYS 207 HG2 0.10 -0.24 -0.17 -0.04 1.46 1.11 2zpqA1 LYS 207 HG3 0.15 0.04 -0.03 -0.04 1.46 1.57 2zpqA1 LYS 207 HD2 0.05 0.19 0.05 -0.04 1.69 1.93 2zpqA1 LYS 207 HD3 0.01 -0.08 -0.05 -0.04 1.68 1.52 2zpqA1 LYS 207 HE2 0.06 -0.03 -0.07 -0.04 2.99 2.91 2zpqA1 LYS 207 HE3 0.19 0.19 -0.10 -0.04 2.99 3.23 2zpqA1 VAL 208 H 0.29 0.60 0.20 -0.55 8.24 8.78 2zpqA1 VAL 208 HA 0.40 -0.02 0.25 -0.75 4.13 4.01 2zpqA1 VAL 208 HB 0.15 0.14 0.07 -0.04 2.12 2.44 2zpqA1 VAL 208 HG13 0.15 -0.02 -0.07 -0.04 0.97 1.00 2zpqA1 VAL 208 HG23 0.18 0.03 -0.25 -0.04 0.95 0.86 2zpqA1 CYS 209 H 0.11 0.18 -0.19 -0.55 8.50 8.05 2zpqA1 CYS 209 HA 0.06 0.11 0.28 -0.75 4.58 4.27 2zpqA1 CYS 209 HB2 -0.00 -0.04 -0.19 -0.04 2.97 2.70 2zpqA1 CYS 209 HB3 0.01 0.07 -0.01 -0.04 2.97 2.99 2zpqA1 ILE 210 H -0.03 0.43 -0.51 -0.55 8.25 7.60 2zpqA1 ILE 210 HA -0.11 0.23 1.03 -0.75 4.18 4.58 2zpqA1 ILE 210 HB -0.29 -0.05 0.15 -0.04 1.89 1.66 2zpqA1 ILE 210 HG12 -0.34 0.31 0.08 -0.04 1.49 1.50 2zpqA1 ILE 210 HG13 -1.48 -0.04 -0.27 -0.04 1.21 -0.61 2zpqA1 ILE 210 HG23 -0.09 0.01 -0.08 -0.04 0.93 0.72 2zpqA1 ILE 210 HD13 -0.36 0.01 -0.11 -0.04 0.88 0.38 2zpqA1 PHE 211 H 0.13 0.65 -0.04 -0.55 8.34 8.53 2zpqA1 PHE 211 HA 0.16 0.16 0.92 -0.75 4.62 5.10 2zpqA1 PHE 211 HB2 0.16 0.15 0.06 -0.04 3.15 3.48 2zpqA1 PHE 211 HB3 0.34 -0.08 0.13 -0.04 3.06 3.40 2zpqA1 PHE 211 HD2 0.05 0.03 -0.09 -0.04 7.28 7.22 2zpqA1 PHE 211 HE2 -0.42 -0.00 -0.06 -0.04 7.38 6.85 2zpqA1 PHE 211 HZ -0.21 -0.13 0.01 -0.04 7.32 6.95 2zpqA1 ASN 212 H 0.12 0.24 -0.19 -0.55 8.53 8.15 2zpqA1 ASN 212 HA 0.12 0.08 0.37 -0.75 4.76 4.57 2zpqA1 ASN 212 HB2 0.05 0.00 0.04 -0.04 2.88 2.93 2zpqA1 ASN 212 HB3 0.04 0.02 -0.05 -0.04 2.79 2.77 2zpqA1 ASN 212 HD21 0.04 0.16 -0.01 -0.04 7.03 7.18 2zpqA1 ASN 212 HD22 0.04 -0.09 0.01 -0.04 7.74 7.65 2zpqA1 ASP 213 H 0.11 0.14 -0.23 -0.55 8.40 7.88 2zpqA1 ASP 213 HA 0.04 0.10 0.40 -0.75 4.63 4.42 2zpqA1 ASP 213 HB2 0.12 -0.01 0.04 -0.04 2.71 2.82 2zpqA1 ASP 213 HB3 0.09 0.04 -0.05 -0.04 2.70 2.73 2zpqA1 TRP 214 H 0.38 0.11 -0.23 -0.55 7.97 7.69 2zpqA1 TRP 214 HA 0.01 0.08 0.42 -0.75 4.62 4.38 2zpqA1 TRP 214 HB2 0.18 -0.02 0.09 -0.04 3.23 3.43 2zpqA1 TRP 214 HB3 0.25 0.08 0.10 -0.04 3.23 3.61 2zpqA1 TRP 214 HD1 -0.08 -0.00 0.03 -0.04 7.22 7.12 2zpqA1 TRP 214 HE1 -0.15 0.04 0.02 -0.04 10.20 10.07 2zpqA1 TRP 214 HE3 0.09 0.03 -0.16 -0.04 7.59 7.50 2zpqA1 TRP 214 HZ2 -0.06 0.12 -0.24 -0.04 7.44 7.22 2zpqA1 TRP 214 HZ3 -0.04 -0.02 -0.25 -0.04 7.13 6.78 2zpqA1 TRP 214 HH2 -0.01 0.14 -0.15 -0.04 7.19 7.13 2zpqA1 LEU 215 H 0.25 0.57 -0.13 -0.55 8.37 8.52 2zpqA1 LEU 215 HA -0.51 0.04 0.38 -0.75 4.35 3.50 2zpqA1 LEU 215 HB2 0.05 0.06 0.13 -0.04 1.64 1.83 2zpqA1 LEU 215 HB3 -0.07 -0.01 -0.05 -0.04 1.64 1.46 2zpqA1 LEU 215 HG 0.46 0.10 0.01 -0.04 1.64 2.17 2zpqA1 LEU 215 HD13 0.19 -0.02 -0.13 -0.04 0.93 0.92 2zpqA1 LEU 215 HD23 0.18 -0.01 -0.09 -0.04 0.89 0.93 2zpqA1 THR 216 H -0.08 0.62 -0.01 -0.55 8.28 8.27 2zpqA1 THR 216 HA -0.20 0.04 0.39 -0.75 4.39 3.87 2zpqA1 THR 216 HB -0.08 -0.02 0.00 -0.04 4.32 4.18 2zpqA1 THR 216 HG23 -0.04 0.02 0.05 -0.04 1.22 1.21 2zpqA1 SER 217 H -0.16 0.46 -0.24 -0.55 8.46 7.98 2zpqA1 SER 217 HA -0.13 0.03 0.44 -0.75 4.49 4.07 2zpqA1 SER 217 HB2 -0.09 -0.05 0.02 -0.04 3.95 3.79 2zpqA1 SER 217 HB3 -0.06 -0.02 0.11 -0.04 3.93 3.91 2zpqA1 THR 218 H -0.54 0.46 -0.24 -0.55 8.28 7.42 2zpqA1 THR 218 HA -0.38 0.02 0.41 -0.75 4.39 3.68 2zpqA1 THR 218 HB -1.04 0.09 0.13 -0.04 4.32 3.46 2zpqA1 THR 218 HG23 -0.64 -0.03 -0.12 -0.04 1.22 0.39 2zpqA1 MET 219 H -0.63 0.45 -0.21 -0.55 8.47 7.53 2zpqA1 MET 219 HA -1.15 0.06 0.47 -0.75 4.52 3.15 2zpqA1 MET 219 HB2 -0.51 0.06 0.02 -0.04 2.15 1.68 2zpqA1 MET 219 HB3 -0.73 -0.08 0.01 -0.04 2.03 1.19 2zpqA1 MET 219 HG2 -2.66 -0.05 -0.09 -0.04 2.63 -0.21 2zpqA1 MET 219 HG3 -0.96 0.22 0.02 -0.04 2.56 1.80 2zpqA1 MET 219 HE3 -0.21 -0.00 -0.19 -0.04 2.10 1.66 2zpqA1 ALA 220 H -0.25 0.27 -0.52 -0.55 8.40 7.35 2zpqA1 ALA 220 HA -0.07 -0.01 0.17 -0.75 4.34 3.68 2zpqA1 ALA 220 HB3 -0.08 0.06 0.09 -0.04 1.41 1.43