============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 19 0.900 140.857 -0.325 -12.073 -99.200 -91.000 TYR 21 0.840 132.193 -7.337 -10.541 -99.200 -91.000 TRP 37 1.040 108.035 -13.870 3.535 -99.200 -91.000 TRP6 37 1.020 108.167 -11.631 2.705 -99.200 -91.000 TYR 52 0.840 132.213 -3.615 7.896 -99.200 -91.000 PHE 57 1.000 129.786 4.537 2.869 -99.200 -91.000 TRP 65 1.040 122.406 8.421 -0.226 -99.200 -91.000 TRP6 65 1.020 121.204 9.016 1.760 -99.200 -91.000 HIS 71 0.900 109.808 11.746 -7.975 -99.200 -91.000 TRP 75 1.040 104.650 4.605 -0.211 -99.200 -91.000 TRP6 75 1.020 105.134 2.752 1.230 -99.200 -91.000 HIS 77 0.900 110.654 0.778 -5.798 -99.200 -91.000 TYR 79 0.840 108.521 0.956 5.271 -99.200 -91.000 TYR 87 0.840 122.308 -5.304 8.685 -99.200 -91.000 TYR 105 0.840 120.891 19.136 6.195 -99.200 -91.000 PHE 113 1.000 108.184 11.699 -1.707 -99.200 -91.000 TYR 115 0.840 102.346 13.022 -6.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1inzA2 GLY -3 HA2 0.01 -0.00 0.21 -0.51 4.01 3.72 1inzA2 GLY -3 HA3 0.01 -0.05 0.17 -0.51 4.01 3.64 1inzA2 SER -2 H 0.02 0.10 -0.00 -0.55 8.46 8.03 1inzA2 SER -2 HA 0.01 0.19 0.73 -0.75 4.49 4.67 1inzA2 SER -2 HB2 0.01 0.02 -0.24 -0.04 3.95 3.70 1inzA2 SER -2 HB3 0.01 -0.04 0.07 -0.04 3.93 3.93 1inzA2 SER -1 H 0.02 0.15 -0.04 -0.55 8.46 8.05 1inzA2 SER -1 HA 0.03 -0.00 0.38 -0.75 4.49 4.14 1inzA2 SER -1 HB2 0.03 0.01 0.04 -0.04 3.95 3.99 1inzA2 SER -1 HB3 0.04 0.03 -0.05 -0.04 3.93 3.91 1inzA2 ARG 0 H 0.02 0.10 0.17 -0.55 8.46 8.20 1inzA2 ARG 0 HA 0.01 0.17 0.85 -0.75 4.34 4.62 1inzA2 ARG 0 HB2 0.01 0.06 0.06 -0.04 1.90 1.98 1inzA2 ARG 0 HB3 0.01 -0.05 0.18 -0.04 1.80 1.89 1inzA2 ARG 0 HG2 0.01 0.07 -0.03 -0.04 1.67 1.67 1inzA2 ARG 0 HG3 0.00 -0.00 -0.00 -0.04 1.67 1.63 1inzA2 ARG 0 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.10 1inzA2 ARG 0 HD3 -0.00 -0.04 -0.32 -0.04 3.22 2.82 1inzA2 MET 1 H 0.01 0.22 0.15 -0.55 8.47 8.31 1inzA2 MET 1 HA 0.01 0.18 0.87 -0.75 4.52 4.82 1inzA2 MET 1 HB2 0.02 0.05 0.10 -0.04 2.15 2.28 1inzA2 MET 1 HB3 0.02 -0.09 0.06 -0.04 2.03 1.98 1inzA2 MET 1 HG2 0.05 0.01 -0.06 -0.04 2.63 2.59 1inzA2 MET 1 HG3 0.04 0.05 -0.42 -0.04 2.56 2.18 1inzA2 MET 1 HE3 0.03 -0.00 -0.04 -0.04 2.10 2.05 1inzA2 SER 2 H -0.00 0.17 0.11 -0.55 8.46 8.19 1inzA2 SER 2 HA -0.01 0.20 0.64 -0.75 4.49 4.57 1inzA2 SER 2 HB2 -0.02 -0.03 0.11 -0.04 3.95 3.96 1inzA2 SER 2 HB3 -0.02 0.01 0.10 -0.04 3.93 3.98 1inzA2 THR 3 H 0.01 -0.04 -0.48 -0.55 8.28 7.22 1inzA2 THR 3 HA 0.00 0.04 0.37 -0.75 4.39 4.05 1inzA2 THR 3 HB 0.02 0.00 0.07 -0.04 4.32 4.37 1inzA2 THR 3 HG23 0.01 0.02 -0.11 -0.04 1.22 1.09 1inzA2 SER 4 H -0.00 0.13 0.15 -0.55 8.46 8.20 1inzA2 SER 4 HA -0.00 0.19 0.65 -0.75 4.49 4.57 1inzA2 SER 4 HB2 -0.01 -0.03 0.11 -0.04 3.95 3.98 1inzA2 SER 4 HB3 -0.00 0.02 0.08 -0.04 3.93 3.98 1inzA2 SER 5 H 0.00 -0.06 -0.34 -0.55 8.46 7.51 1inzA2 SER 5 HA 0.00 -0.02 0.25 -0.75 4.49 3.97 1inzA2 SER 5 HB2 0.00 0.04 -0.30 -0.04 3.95 3.65 1inzA2 SER 5 HB3 0.00 0.19 0.04 -0.04 3.93 4.12 1inzA2 LEU 6 H 0.00 0.10 0.18 -0.55 8.37 8.10 1inzA2 LEU 6 HA -0.00 -0.01 0.36 -0.75 4.35 3.94 1inzA2 LEU 6 HB2 -0.00 0.25 -0.64 -0.04 1.64 1.21 1inzA2 LEU 6 HB3 -0.00 -0.03 0.19 -0.04 1.64 1.75 1inzA2 LEU 6 HG -0.00 0.00 0.02 -0.04 1.64 1.62 1inzA2 LEU 6 HD13 -0.00 -0.01 0.07 -0.04 0.93 0.95 1inzA2 LEU 6 HD23 -0.00 -0.01 0.07 -0.04 0.89 0.91 1inzA2 ARG 7 H 0.00 -0.11 -0.57 -0.55 8.46 7.23 1inzA2 ARG 7 HA -0.00 0.22 0.80 -0.75 4.34 4.60 1inzA2 ARG 7 HB2 0.00 -0.10 -0.11 -0.04 1.90 1.65 1inzA2 ARG 7 HB3 0.00 -0.02 0.09 -0.04 1.80 1.83 1inzA2 ARG 7 HG2 -0.00 0.04 -0.05 -0.04 1.67 1.61 1inzA2 ARG 7 HG3 -0.00 0.28 -0.24 -0.04 1.67 1.67 1inzA2 ARG 7 HD2 0.00 -0.07 -0.04 -0.04 3.22 3.07 1inzA2 ARG 7 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.18 1inzA2 ARG 8 H -0.00 0.24 0.12 -0.55 8.46 8.26 1inzA2 ARG 8 HA -0.00 0.13 0.62 -0.75 4.34 4.33 1inzA2 ARG 8 HB2 -0.00 0.00 -0.37 -0.04 1.90 1.50 1inzA2 ARG 8 HB3 -0.00 0.07 -0.11 -0.04 1.80 1.71 1inzA2 ARG 8 HG2 -0.00 0.05 0.02 -0.04 1.67 1.70 1inzA2 ARG 8 HG3 -0.00 -0.21 0.16 -0.04 1.67 1.59 1inzA2 ARG 8 HD2 -0.00 -0.04 0.18 -0.04 3.22 3.32 1inzA2 ARG 8 HD3 -0.00 0.17 -0.11 -0.04 3.22 3.24 1inzA2 GLN 9 H -0.00 0.10 0.15 -0.55 8.47 8.17 1inzA2 GLN 9 HA -0.00 0.19 0.77 -0.75 4.36 4.57 1inzA2 GLN 9 HB2 -0.00 -0.04 0.13 -0.04 2.15 2.20 1inzA2 GLN 9 HB3 -0.00 0.02 0.04 -0.04 2.02 2.03 1inzA2 GLN 9 HG2 -0.00 -0.09 -0.05 -0.04 2.40 2.22 1inzA2 GLN 9 HG3 -0.00 0.03 -0.00 -0.04 2.39 2.37 1inzA2 GLN 9 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.89 1inzA2 GLN 9 HE22 -0.00 0.02 -0.05 -0.04 7.69 7.61 1inzA2 MET 10 H -0.00 0.05 0.14 -0.55 8.47 8.12 1inzA2 MET 10 HA -0.00 0.19 0.85 -0.75 4.52 4.79 1inzA2 MET 10 HB2 -0.00 0.01 0.03 -0.04 2.15 2.15 1inzA2 MET 10 HB3 -0.01 -0.02 -0.06 -0.04 2.03 1.90 1inzA2 MET 10 HG2 -0.01 0.06 -0.13 -0.04 2.63 2.51 1inzA2 MET 10 HG3 -0.01 -0.11 -0.34 -0.04 2.56 2.07 1inzA2 MET 10 HE3 -0.01 0.00 -0.05 -0.04 2.10 2.01 1inzA2 LYS 11 H -0.01 0.06 0.01 -0.55 8.42 7.93 1inzA2 LYS 11 HA -0.01 0.22 0.83 -0.75 4.32 4.61 1inzA2 LYS 11 HB2 -0.01 -0.09 0.07 -0.04 1.87 1.80 1inzA2 LYS 11 HB3 -0.01 0.05 -0.03 -0.04 1.79 1.76 1inzA2 LYS 11 HG2 -0.00 0.04 -0.17 -0.04 1.46 1.29 1inzA2 LYS 11 HG3 -0.00 0.13 -1.03 -0.04 1.46 0.52 1inzA2 LYS 11 HD2 -0.00 -0.04 -0.23 -0.04 1.69 1.37 1inzA2 LYS 11 HD3 -0.01 0.02 -0.11 -0.04 1.68 1.54 1inzA2 LYS 11 HE2 -0.00 0.01 -0.12 -0.04 2.99 2.83 1inzA2 LYS 11 HE3 -0.00 -0.05 -0.36 -0.04 2.99 2.53 1inzA2 ASN 12 H -0.01 0.10 0.07 -0.55 8.53 8.14 1inzA2 ASN 12 HA -0.02 0.24 0.91 -0.75 4.76 5.13 1inzA2 ASN 12 HB2 -0.01 -0.03 0.04 -0.04 2.88 2.84 1inzA2 ASN 12 HB3 -0.02 -0.02 0.12 -0.04 2.79 2.83 1inzA2 ASN 12 HD21 -0.01 -0.04 -0.04 -0.04 7.03 6.90 1inzA2 ASN 12 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.68 1inzA2 ILE 13 H -0.04 0.22 -0.02 -0.55 8.25 7.87 1inzA2 ILE 13 HA -0.03 0.00 0.52 -0.75 4.18 3.92 1inzA2 ILE 13 HB -0.04 0.03 0.06 -0.04 1.89 1.89 1inzA2 ILE 13 HG12 -0.01 0.03 -0.05 -0.04 1.49 1.43 1inzA2 ILE 13 HG13 -0.01 -0.13 -0.19 -0.04 1.21 0.83 1inzA2 ILE 13 HG23 -0.01 0.03 -0.04 -0.04 0.93 0.87 1inzA2 ILE 13 HD13 -0.01 0.03 -0.08 -0.04 0.88 0.78 1inzA2 VAL 14 H -0.03 0.06 0.14 -0.55 8.24 7.86 1inzA2 VAL 14 HA -0.23 0.17 0.63 -0.75 4.13 3.94 1inzA2 VAL 14 HB -0.03 0.06 0.03 -0.04 2.12 2.14 1inzA2 VAL 14 HG13 0.03 -0.05 -0.32 -0.04 0.97 0.59 1inzA2 VAL 14 HG23 -0.03 -0.02 0.01 -0.04 0.95 0.88 1inzA2 HIS 15 H -0.23 0.14 0.12 -0.55 8.41 7.89 1inzA2 HIS 15 HA 0.01 0.13 0.45 -0.75 4.63 4.46 1inzA2 HIS 15 HB2 -0.02 -0.04 0.11 -0.04 3.26 3.28 1inzA2 HIS 15 HB3 -0.02 0.04 0.05 -0.04 3.20 3.24 1inzA2 HIS 15 HD2 -0.00 -0.01 0.06 -0.04 6.97 6.97 1inzA2 HIS 15 HE1 0.01 0.02 -0.02 -0.04 7.75 7.71 1inzA2 ASN 16 H 0.02 0.02 -0.16 -0.55 8.53 7.87 1inzA2 ASN 16 HA -0.27 0.22 0.89 -0.75 4.76 4.85 1inzA2 ASN 16 HB2 -0.04 -0.08 0.12 -0.04 2.88 2.83 1inzA2 ASN 16 HB3 -0.17 0.08 0.04 -0.04 2.79 2.70 1inzA2 ASN 16 HD21 -0.06 -0.01 -0.02 -0.04 7.03 6.91 1inzA2 ASN 16 HD22 -0.05 0.02 -0.04 -0.04 7.74 7.64 1inzA2 TYR 17 H -0.29 0.22 -0.03 -0.55 8.29 7.64 1inzA2 TYR 17 HA 0.00 -0.02 0.37 -0.75 4.56 4.16 1inzA2 TYR 17 HB2 0.00 -0.16 0.09 -0.04 3.06 2.95 1inzA2 TYR 17 HB3 0.00 0.10 0.11 -0.04 2.98 3.14 1inzA2 TYR 17 HD2 0.01 -0.04 -0.16 -0.04 7.15 6.91 1inzA2 TYR 17 HE2 0.01 0.05 -0.01 -0.04 6.85 6.86 1inzA2 SER 18 H 0.13 0.06 0.21 -0.55 8.46 8.32 1inzA2 SER 18 HA 0.07 0.29 0.69 -0.75 4.49 4.78 1inzA2 SER 18 HB2 0.07 -0.16 0.16 -0.04 3.95 3.99 1inzA2 SER 18 HB3 0.07 0.11 0.22 -0.04 3.93 4.29 1inzA2 GLU 19 H 0.27 0.04 -0.29 -0.55 8.60 8.08 1inzA2 GLU 19 HA 0.04 0.00 0.26 -0.75 4.29 3.84 1inzA2 GLU 19 HB2 0.12 0.25 -0.60 -0.04 2.09 1.82 1inzA2 GLU 19 HB3 0.05 0.00 0.15 -0.04 1.99 2.15 1inzA2 GLU 19 HG2 0.17 -0.06 -0.09 -0.04 2.34 2.31 1inzA2 GLU 19 HG3 0.20 0.08 -0.12 -0.04 2.34 2.46 1inzA2 ALA 20 H 0.07 -0.09 -0.68 -0.55 8.40 7.16 1inzA2 ALA 20 HA 0.03 0.18 0.50 -0.75 4.34 4.30 1inzA2 ALA 20 HB3 0.05 0.04 0.01 -0.04 1.41 1.47 1inzA2 GLU 21 H 0.02 0.02 -0.05 -0.55 8.60 8.05 1inzA2 GLU 21 HA -0.02 0.25 0.30 -0.75 4.29 4.07 1inzA2 GLU 21 HB2 -0.02 0.10 0.09 -0.04 2.09 2.23 1inzA2 GLU 21 HB3 -0.00 -0.03 0.13 -0.04 1.99 2.05 1inzA2 GLU 21 HG2 -0.00 -0.29 -0.07 -0.04 2.34 1.93 1inzA2 GLU 21 HG3 -0.03 0.12 -0.25 -0.04 2.34 2.14 1inzA2 ILE 22 H -0.01 -0.03 -0.79 -0.55 8.25 6.86 1inzA2 ILE 22 HA -0.03 0.11 0.51 -0.75 4.18 4.01 1inzA2 ILE 22 HB -0.02 0.13 0.03 -0.04 1.89 1.99 1inzA2 ILE 22 HG12 -0.05 0.07 -0.05 -0.04 1.49 1.41 1inzA2 ILE 22 HG13 -0.04 -0.20 -0.11 -0.04 1.21 0.83 1inzA2 ILE 22 HG23 -0.04 0.02 -0.04 -0.04 0.93 0.82 1inzA2 ILE 22 HD13 -0.09 0.02 -0.01 -0.04 0.88 0.76 1inzA2 LYS 23 H -0.01 0.30 -0.03 -0.55 8.42 8.12 1inzA2 LYS 23 HA -0.02 0.03 0.39 -0.75 4.32 3.96 1inzA2 LYS 23 HB2 0.00 0.05 0.21 -0.04 1.87 2.09 1inzA2 LYS 23 HB3 -0.01 -0.03 0.10 -0.04 1.79 1.81 1inzA2 LYS 23 HG2 -0.00 -0.02 0.19 -0.04 1.46 1.59 1inzA2 LYS 23 HG3 0.02 0.03 0.06 -0.04 1.46 1.52 1inzA2 LYS 23 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1inzA2 LYS 23 HD3 -0.02 -0.03 0.10 -0.04 1.68 1.69 1inzA2 LYS 23 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 1inzA2 LYS 23 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 1inzA2 VAL 24 H -0.02 0.43 -0.47 -0.55 8.24 7.63 1inzA2 VAL 24 HA -0.04 0.05 0.45 -0.75 4.13 3.83 1inzA2 VAL 24 HB -0.04 0.10 0.07 -0.04 2.12 2.20 1inzA2 VAL 24 HG13 -0.07 -0.00 -0.25 -0.04 0.97 0.60 1inzA2 VAL 24 HG23 -0.03 -0.04 -0.10 -0.04 0.95 0.74 1inzA2 ARG 25 H -0.04 0.36 -0.08 -0.55 8.46 8.15 1inzA2 ARG 25 HA -0.05 0.05 0.33 -0.75 4.34 3.92 1inzA2 ARG 25 HB2 -0.04 0.11 0.24 -0.04 1.90 2.17 1inzA2 ARG 25 HB3 -0.04 0.07 0.15 -0.04 1.80 1.94 1inzA2 ARG 25 HG2 -0.07 -0.01 0.09 -0.04 1.67 1.64 1inzA2 ARG 25 HG3 -0.05 -0.02 0.05 -0.04 1.67 1.60 1inzA2 ARG 25 HD2 -0.04 0.01 -0.06 -0.04 3.22 3.09 1inzA2 ARG 25 HD3 -0.05 -0.02 -0.14 -0.04 3.22 2.97 1inzA2 GLU 26 H -0.03 0.39 -0.44 -0.55 8.60 7.97 1inzA2 GLU 26 HA -0.02 0.02 0.54 -0.75 4.29 4.08 1inzA2 GLU 26 HB2 -0.03 0.09 0.10 -0.04 2.09 2.21 1inzA2 GLU 26 HB3 -0.03 0.04 -0.02 -0.04 1.99 1.94 1inzA2 GLU 26 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.27 1inzA2 GLU 26 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.27 1inzA2 ALA 27 H -0.04 0.32 -0.17 -0.55 8.40 7.96 1inzA2 ALA 27 HA -0.05 -0.03 0.32 -0.75 4.34 3.82 1inzA2 ALA 27 HB3 -0.06 0.04 0.10 -0.04 1.41 1.44 1inzA2 THR 28 H -0.01 0.19 -0.84 -0.55 8.28 7.07 1inzA2 THR 28 HA 0.03 0.07 0.56 -0.75 4.39 4.31 1inzA2 THR 28 HB 0.05 -0.03 -0.06 -0.04 4.32 4.24 1inzA2 THR 28 HG23 -0.03 0.02 -0.28 -0.04 1.22 0.89 1inzA2 SER 29 H 0.02 0.22 -0.06 -0.55 8.46 8.10 1inzA2 SER 29 HA 0.25 -0.03 0.48 -0.75 4.49 4.44 1inzA2 SER 29 HB2 0.02 0.00 0.35 -0.04 3.95 4.28 1inzA2 SER 29 HB3 0.05 -0.08 0.09 -0.04 3.93 3.95 1inzA2 ASN 30 H 0.04 0.27 0.21 -0.55 8.53 8.51 1inzA2 ASN 30 HA 0.09 0.10 0.40 -0.75 4.76 4.60 1inzA2 ASN 30 HB2 0.12 -0.05 0.10 -0.04 2.88 3.01 1inzA2 ASN 30 HB3 0.07 0.14 -0.37 -0.04 2.79 2.59 1inzA2 ASN 30 HD21 0.11 0.03 -0.33 -0.04 7.03 6.80 1inzA2 ASN 30 HD22 0.06 -0.05 -0.22 -0.04 7.74 7.49 1inzA2 ASP 31 H 0.17 0.23 0.16 -0.55 8.40 8.41 1inzA2 ASP 31 HA 0.01 0.10 0.68 -0.75 4.63 4.67 1inzA2 ASP 31 HB2 -0.17 -0.03 -0.01 -0.04 2.71 2.46 1inzA2 ASP 31 HB3 -0.08 0.07 -0.27 -0.04 2.70 2.38 1inzA2 PRO 32 HA 0.28 0.06 0.36 -0.51 4.44 4.63 1inzA2 PRO 32 HB2 0.09 0.05 0.17 -0.04 2.28 2.55 1inzA2 PRO 32 HB3 0.09 0.01 0.12 -0.04 2.02 2.20 1inzA2 PRO 32 HG2 -0.02 0.05 -0.07 -0.04 2.03 1.96 1inzA2 PRO 32 HG3 0.02 0.04 0.04 -0.04 2.03 2.08 1inzA2 PRO 32 HD2 -0.04 0.08 0.15 -0.04 3.68 3.84 1inzA2 PRO 32 HD3 0.03 0.13 0.12 -0.04 3.65 3.89 1inzA2 TRP 33 H 0.26 0.15 0.16 -0.55 7.97 7.99 1inzA2 TRP 33 HA -0.00 0.20 0.69 -0.75 4.62 4.75 1inzA2 TRP 33 HB2 -0.00 -0.06 -0.11 -0.04 3.23 3.02 1inzA2 TRP 33 HB3 -0.00 -0.01 0.03 -0.04 3.23 3.21 1inzA2 TRP 33 HD1 0.00 -0.05 0.09 -0.04 7.22 7.22 1inzA2 TRP 33 HE1 0.01 -0.03 0.03 -0.04 10.20 10.17 1inzA2 TRP 33 HE3 -0.00 -0.20 -0.31 -0.04 7.59 7.04 1inzA2 TRP 33 HZ2 0.02 -0.05 0.02 -0.04 7.44 7.39 1inzA2 TRP 33 HZ3 0.00 0.02 0.14 -0.04 7.13 7.25 1inzA2 TRP 33 HH2 0.02 -0.05 0.03 -0.04 7.19 7.15 1inzA2 GLY 34 H 0.23 0.13 0.12 -0.55 8.43 8.36 1inzA2 GLY 34 HA2 0.11 -0.04 0.37 -0.51 4.01 3.93 1inzA2 GLY 34 HA3 0.08 0.16 0.86 -0.51 4.01 4.60 1inzA2 PRO 35 HA -0.01 0.05 0.35 -0.51 4.44 4.32 1inzA2 PRO 35 HB2 -0.02 0.05 0.12 -0.04 2.28 2.39 1inzA2 PRO 35 HB3 -0.00 0.01 0.13 -0.04 2.02 2.11 1inzA2 PRO 35 HG2 -0.01 0.07 -0.08 -0.04 2.03 1.97 1inzA2 PRO 35 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 1inzA2 PRO 35 HD2 0.03 0.44 0.27 -0.04 3.68 4.38 1inzA2 PRO 35 HD3 0.03 0.06 0.21 -0.04 3.65 3.90 1inzA2 SER 36 H -0.04 0.11 0.12 -0.55 8.46 8.10 1inzA2 SER 36 HA -0.11 0.17 0.73 -0.75 4.49 4.53 1inzA2 SER 36 HB2 -0.06 -0.11 0.00 -0.04 3.95 3.74 1inzA2 SER 36 HB3 -0.05 0.06 0.03 -0.04 3.93 3.93 1inzA2 SER 37 H -0.12 0.07 0.12 -0.55 8.46 7.98 1inzA2 SER 37 HA -0.07 0.24 0.66 -0.75 4.49 4.57 1inzA2 SER 37 HB2 -0.15 -0.04 0.07 -0.04 3.95 3.79 1inzA2 SER 37 HB3 -0.10 -0.02 -0.11 -0.04 3.93 3.66 1inzA2 SER 38 H -0.09 -0.02 0.06 -0.55 8.46 7.85 1inzA2 SER 38 HA -0.07 -0.07 0.33 -0.75 4.49 3.92 1inzA2 SER 38 HB2 -0.04 0.01 -0.58 -0.04 3.95 3.29 1inzA2 SER 38 HB3 -0.04 0.12 0.23 -0.04 3.93 4.20 1inzA2 LEU 39 H -0.12 -0.05 0.02 -0.55 8.37 7.68 1inzA2 LEU 39 HA -0.06 0.28 0.88 -0.75 4.35 4.69 1inzA2 LEU 39 HB2 -0.07 0.13 -0.14 -0.04 1.64 1.52 1inzA2 LEU 39 HB3 -0.11 -0.05 -0.01 -0.04 1.64 1.42 1inzA2 LEU 39 HG -0.07 -0.11 0.07 -0.04 1.64 1.50 1inzA2 LEU 39 HD13 -0.05 0.01 0.04 -0.04 0.93 0.89 1inzA2 LEU 39 HD23 -0.09 -0.01 -0.13 -0.04 0.89 0.62 1inzA2 MET 40 H -0.19 -0.05 0.12 -0.55 8.47 7.80 1inzA2 MET 40 HA -0.30 0.19 0.47 -0.75 4.52 4.12 1inzA2 MET 40 HB2 -0.37 -0.06 0.20 -0.04 2.15 1.88 1inzA2 MET 40 HB3 -1.02 0.05 0.05 -0.04 2.03 1.07 1inzA2 MET 40 HG2 -0.71 0.02 0.01 -0.04 2.63 1.91 1inzA2 MET 40 HG3 -0.31 0.06 0.01 -0.04 2.56 2.27 1inzA2 MET 40 HE3 -0.11 0.03 -0.05 -0.04 2.10 1.93 1inzA2 SER 41 H -0.21 0.09 -0.01 -0.55 8.46 7.78 1inzA2 SER 41 HA 0.35 0.10 0.29 -0.75 4.49 4.48 1inzA2 SER 41 HB2 0.10 0.09 0.04 -0.04 3.95 4.13 1inzA2 SER 41 HB3 0.07 0.01 0.09 -0.04 3.93 4.05 1inzA2 GLU 42 H -0.03 -0.05 -1.04 -0.55 8.60 6.94 1inzA2 GLU 42 HA 0.04 0.09 0.40 -0.75 4.29 4.06 1inzA2 GLU 42 HB2 -0.02 0.04 -0.01 -0.04 2.09 2.06 1inzA2 GLU 42 HB3 0.01 0.03 -0.04 -0.04 1.99 1.94 1inzA2 GLU 42 HG2 0.01 -0.04 -0.07 -0.04 2.34 2.19 1inzA2 GLU 42 HG3 -0.02 0.00 -0.14 -0.04 2.34 2.15 1inzA2 ILE 43 H -0.01 0.52 -0.02 -0.55 8.25 8.19 1inzA2 ILE 43 HA 0.04 -0.02 0.33 -0.75 4.18 3.77 1inzA2 ILE 43 HB -0.00 0.10 0.17 -0.04 1.89 2.11 1inzA2 ILE 43 HG12 -0.01 -0.12 -0.19 -0.04 1.49 1.13 1inzA2 ILE 43 HG13 -0.02 0.05 0.09 -0.04 1.21 1.29 1inzA2 ILE 43 HG23 0.03 -0.02 -0.13 -0.04 0.93 0.77 1inzA2 ILE 43 HD13 -0.06 0.04 -0.10 -0.04 0.88 0.72 1inzA2 ALA 44 H 0.17 0.44 -0.48 -0.55 8.40 7.98 1inzA2 ALA 44 HA 0.14 0.01 0.47 -0.75 4.34 4.21 1inzA2 ALA 44 HB3 0.34 0.05 -0.20 -0.04 1.41 1.56 1inzA2 ASP 45 H 0.19 0.48 -0.10 -0.55 8.40 8.43 1inzA2 ASP 45 HA 0.22 0.00 0.37 -0.75 4.63 4.47 1inzA2 ASP 45 HB2 0.08 0.16 0.27 -0.04 2.71 3.18 1inzA2 ASP 45 HB3 0.04 -0.06 0.03 -0.04 2.70 2.67 1inzA2 LEU 46 H 0.16 0.26 -1.04 -0.55 8.37 7.21 1inzA2 LEU 46 HA 0.12 0.02 0.49 -0.75 4.35 4.22 1inzA2 LEU 46 HB2 0.10 0.32 0.11 -0.04 1.64 2.13 1inzA2 LEU 46 HB3 0.09 -0.18 -0.07 -0.04 1.64 1.44 1inzA2 LEU 46 HG 0.07 0.07 -0.10 -0.04 1.64 1.65 1inzA2 LEU 46 HD13 0.05 -0.01 -0.17 -0.04 0.93 0.76 1inzA2 LEU 46 HD23 0.07 -0.03 0.05 -0.04 0.89 0.95 1inzA2 THR 47 H 0.14 0.44 -0.02 -0.55 8.28 8.29 1inzA2 THR 47 HA 0.25 -0.14 0.26 -0.75 4.39 4.00 1inzA2 THR 47 HB -0.14 0.01 0.12 -0.04 4.32 4.26 1inzA2 THR 47 HG23 0.14 0.00 0.18 -0.04 1.22 1.50 1inzA2 TYR 48 H 0.15 0.35 -0.45 -0.55 8.29 7.78 1inzA2 TYR 48 HA -0.04 -0.07 0.26 -0.75 4.56 3.96 1inzA2 TYR 48 HB2 0.01 0.26 0.04 -0.04 3.06 3.33 1inzA2 TYR 48 HB3 -0.00 -0.06 0.00 -0.04 2.98 2.88 1inzA2 TYR 48 HD2 -0.01 0.03 0.04 -0.04 7.15 7.18 1inzA2 TYR 48 HE2 -0.02 0.04 -0.05 -0.04 6.85 6.78 1inzA2 ASN 49 H 0.18 0.35 -0.48 -0.55 8.53 8.03 1inzA2 ASN 49 HA 0.09 0.01 0.52 -0.75 4.76 4.62 1inzA2 ASN 49 HB2 0.11 0.26 0.28 -0.04 2.88 3.49 1inzA2 ASN 49 HB3 0.08 -0.27 0.22 -0.04 2.79 2.77 1inzA2 ASN 49 HD21 0.05 -0.03 0.09 -0.04 7.03 7.11 1inzA2 ASN 49 HD22 0.03 0.02 0.04 -0.04 7.74 7.79 1inzA2 VAL 50 H 0.08 0.35 0.34 -0.55 8.24 8.46 1inzA2 VAL 50 HA 0.13 0.07 0.37 -0.75 4.13 3.94 1inzA2 VAL 50 HB 0.07 0.01 0.04 -0.04 2.12 2.20 1inzA2 VAL 50 HG13 0.05 0.03 0.13 -0.04 0.97 1.14 1inzA2 VAL 50 HG23 0.05 -0.04 0.06 -0.04 0.95 0.99 1inzA2 VAL 51 H 0.07 0.01 -0.25 -0.55 8.24 7.52 1inzA2 VAL 51 HA 0.05 0.04 0.45 -0.75 4.13 3.92 1inzA2 VAL 51 HB 0.05 -0.01 0.18 -0.04 2.12 2.29 1inzA2 VAL 51 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 1inzA2 VAL 51 HG23 0.03 0.01 0.04 -0.04 0.95 0.98 1inzA2 ALA 52 H 0.08 0.12 0.13 -0.55 8.40 8.18 1inzA2 ALA 52 HA 0.06 -0.21 0.36 -0.75 4.34 3.79 1inzA2 ALA 52 HB3 0.10 0.02 0.12 -0.04 1.41 1.61 1inzA2 PHE 53 H 0.22 0.52 -0.57 -0.55 8.34 7.95 1inzA2 PHE 53 HA 0.00 -0.05 0.36 -0.75 4.62 4.17 1inzA2 PHE 53 HB2 -0.02 0.16 0.15 -0.04 3.15 3.40 1inzA2 PHE 53 HB3 0.01 0.22 0.04 -0.04 3.06 3.28 1inzA2 PHE 53 HD2 -0.00 0.02 0.02 -0.04 7.28 7.27 1inzA2 PHE 53 HE2 0.02 0.00 -0.07 -0.04 7.38 7.29 1inzA2 PHE 53 HZ 0.06 0.03 -0.14 -0.04 7.32 7.23 1inzA2 SER 54 H -0.01 0.52 0.03 -0.55 8.46 8.46 1inzA2 SER 54 HA -0.52 -0.01 0.37 -0.75 4.49 3.57 1inzA2 SER 54 HB2 -0.03 0.15 0.25 -0.04 3.95 4.27 1inzA2 SER 54 HB3 -0.06 -0.03 0.04 -0.04 3.93 3.84 1inzA2 GLU 55 H -0.05 0.48 -0.55 -0.55 8.60 7.94 1inzA2 GLU 55 HA -0.04 0.06 0.55 -0.75 4.29 4.11 1inzA2 GLU 55 HB2 0.01 0.13 0.10 -0.04 2.09 2.29 1inzA2 GLU 55 HB3 0.00 -0.17 0.10 -0.04 1.99 1.88 1inzA2 GLU 55 HG2 -0.01 0.10 -0.11 -0.04 2.34 2.28 1inzA2 GLU 55 HG3 0.02 -0.13 -0.19 -0.04 2.34 1.99 1inzA2 ILE 56 H -0.07 0.54 -0.10 -0.55 8.25 8.07 1inzA2 ILE 56 HA -0.04 0.01 0.42 -0.75 4.18 3.81 1inzA2 ILE 56 HB 0.02 0.10 0.28 -0.04 1.89 2.26 1inzA2 ILE 56 HG12 0.03 -0.03 -0.06 -0.04 1.49 1.39 1inzA2 ILE 56 HG13 0.02 -0.16 -0.15 -0.04 1.21 0.88 1inzA2 ILE 56 HG23 -0.00 0.00 -0.18 -0.04 0.93 0.71 1inzA2 ILE 56 HD13 0.11 0.02 -0.32 -0.04 0.88 0.65 1inzA2 MET 57 H -0.18 0.41 0.11 -0.55 8.47 8.26 1inzA2 MET 57 HA -0.37 0.04 0.29 -0.75 4.52 3.72 1inzA2 MET 57 HB2 -0.35 0.07 0.05 -0.04 2.15 1.89 1inzA2 MET 57 HB3 0.21 0.02 -0.07 -0.04 2.03 2.16 1inzA2 MET 57 HG2 0.11 -0.03 0.06 -0.04 2.63 2.72 1inzA2 MET 57 HG3 0.30 0.02 -0.02 -0.04 2.56 2.82 1inzA2 MET 57 HE3 0.41 0.02 -0.07 -0.04 2.10 2.42 1inzA2 SER 58 H -0.09 0.22 -0.71 -0.55 8.46 7.34 1inzA2 SER 58 HA 0.31 0.02 0.36 -0.75 4.49 4.42 1inzA2 SER 58 HB2 0.02 0.10 0.17 -0.04 3.95 4.19 1inzA2 SER 58 HB3 -0.02 0.03 0.09 -0.04 3.93 3.99 1inzA2 MET 59 H -0.04 0.41 -0.06 -0.55 8.47 8.23 1inzA2 MET 59 HA -0.01 -0.04 0.39 -0.75 4.52 4.12 1inzA2 MET 59 HB2 -0.05 0.17 0.24 -0.04 2.15 2.46 1inzA2 MET 59 HB3 -0.05 -0.05 0.02 -0.04 2.03 1.92 1inzA2 MET 59 HG2 -0.03 0.08 0.19 -0.04 2.63 2.83 1inzA2 MET 59 HG3 -0.02 -0.04 0.11 -0.04 2.56 2.56 1inzA2 MET 59 HE3 -0.01 -0.01 0.03 -0.04 2.10 2.06 1inzA2 ILE 60 H -0.19 0.37 -0.79 -0.55 8.25 7.09 1inzA2 ILE 60 HA -0.17 0.04 0.41 -0.75 4.18 3.70 1inzA2 ILE 60 HB -0.48 0.04 0.10 -0.04 1.89 1.51 1inzA2 ILE 60 HG12 -0.24 0.05 0.02 -0.04 1.49 1.28 1inzA2 ILE 60 HG13 -0.16 -0.02 -0.13 -0.04 1.21 0.85 1inzA2 ILE 60 HG23 -1.02 -0.01 -0.12 -0.04 0.93 -0.26 1inzA2 ILE 60 HD13 -0.16 -0.04 -0.34 -0.04 0.88 0.29 1inzA2 TRP 61 H -0.14 0.56 -0.06 -0.55 7.97 7.78 1inzA2 TRP 61 HA 0.01 0.07 0.49 -0.75 4.62 4.44 1inzA2 TRP 61 HB2 -0.02 0.09 0.25 -0.04 3.23 3.51 1inzA2 TRP 61 HB3 -0.01 -0.05 0.01 -0.04 3.23 3.15 1inzA2 TRP 61 HD1 -0.06 -0.11 -0.25 -0.04 7.22 6.76 1inzA2 TRP 61 HE1 -0.05 -0.10 -0.16 -0.04 10.20 9.86 1inzA2 TRP 61 HE3 0.02 0.01 -0.05 -0.04 7.59 7.53 1inzA2 TRP 61 HZ2 0.02 -0.02 -0.15 -0.04 7.44 7.25 1inzA2 TRP 61 HZ3 0.03 -0.01 -0.24 -0.04 7.13 6.87 1inzA2 TRP 61 HH2 0.01 0.02 -0.05 -0.04 7.19 7.14 1inzA2 LYS 62 H 0.18 0.47 0.03 -0.55 8.42 8.55 1inzA2 LYS 62 HA 0.10 0.03 0.32 -0.75 4.32 4.01 1inzA2 LYS 62 HB2 0.05 0.07 0.14 -0.04 1.87 2.10 1inzA2 LYS 62 HB3 0.02 0.01 -0.04 -0.04 1.79 1.74 1inzA2 LYS 62 HG2 0.03 -0.02 0.00 -0.04 1.46 1.43 1inzA2 LYS 62 HG3 0.06 -0.00 0.04 -0.04 1.46 1.52 1inzA2 LYS 62 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 1inzA2 LYS 62 HD3 0.10 0.06 0.02 -0.04 1.68 1.82 1inzA2 LYS 62 HE2 0.04 -0.05 -0.22 -0.04 2.99 2.72 1inzA2 LYS 62 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 1inzA2 ARG 63 H 0.03 0.37 -0.31 -0.55 8.46 8.00 1inzA2 ARG 63 HA 0.04 -0.02 0.33 -0.75 4.34 3.93 1inzA2 ARG 63 HB2 0.01 0.16 0.01 -0.04 1.90 2.03 1inzA2 ARG 63 HB3 0.05 -0.04 -0.08 -0.04 1.80 1.69 1inzA2 ARG 63 HG2 -0.03 -0.05 0.05 -0.04 1.67 1.60 1inzA2 ARG 63 HG3 -0.05 0.00 0.00 -0.04 1.67 1.59 1inzA2 ARG 63 HD2 -0.19 -0.01 -0.02 -0.04 3.22 2.97 1inzA2 ARG 63 HD3 -0.08 -0.02 -0.05 -0.04 3.22 3.03 1inzA2 LEU 64 H 0.10 0.20 -0.71 -0.55 8.37 7.42 1inzA2 LEU 64 HA 0.15 -0.05 0.49 -0.75 4.35 4.18 1inzA2 LEU 64 HB2 0.19 0.12 0.40 -0.04 1.64 2.30 1inzA2 LEU 64 HB3 0.26 -0.07 0.01 -0.04 1.64 1.81 1inzA2 LEU 64 HG -0.02 0.02 0.07 -0.04 1.64 1.66 1inzA2 LEU 64 HD13 -0.12 -0.06 -0.11 -0.04 0.93 0.59 1inzA2 LEU 64 HD23 0.13 -0.01 0.09 -0.04 0.89 1.06 1inzA2 ASN 65 H 0.12 0.45 -0.39 -0.55 8.53 8.16 1inzA2 ASN 65 HA -0.03 0.13 0.66 -0.75 4.76 4.77 1inzA2 ASN 65 HB2 0.09 -0.00 0.01 -0.04 2.88 2.93 1inzA2 ASN 65 HB3 0.07 0.04 0.11 -0.04 2.79 2.96 1inzA2 ASN 65 HD21 0.05 -0.06 0.01 -0.04 7.03 6.99 1inzA2 ASN 65 HD22 0.18 0.00 0.25 -0.04 7.74 8.12 1inzA2 ASP 66 H 0.12 0.26 -0.68 -0.55 8.40 7.56 1inzA2 ASP 66 HA -0.10 0.03 0.53 -0.75 4.63 4.35 1inzA2 ASP 66 HB2 0.21 0.17 0.15 -0.04 2.71 3.19 1inzA2 ASP 66 HB3 0.19 -0.08 -0.01 -0.04 2.70 2.76 1inzA2 HIS 67 H -0.37 0.22 0.22 -0.55 8.41 7.94 1inzA2 HIS 67 HA 0.52 0.07 0.41 -0.75 4.63 4.88 1inzA2 HIS 67 HB2 0.43 -0.06 -0.02 -0.04 3.26 3.58 1inzA2 HIS 67 HB3 0.09 0.21 -0.32 -0.04 3.20 3.14 1inzA2 HIS 67 HD2 -0.11 0.29 -0.14 -0.04 6.97 6.97 1inzA2 HIS 67 HE1 0.04 -0.05 -0.03 -0.04 7.75 7.67 1inzA2 GLY 68 H 0.57 0.19 -0.04 -0.55 8.43 8.62 1inzA2 GLY 68 HA2 0.44 0.02 0.37 -0.51 4.01 4.33 1inzA2 GLY 68 HA3 0.29 0.16 0.67 -0.51 4.01 4.63 1inzA2 LYS 69 H 0.11 0.32 -0.47 -0.55 8.42 7.82 1inzA2 LYS 69 HA 0.02 0.13 0.55 -0.75 4.32 4.28 1inzA2 LYS 69 HB2 0.05 0.06 0.14 -0.04 1.87 2.08 1inzA2 LYS 69 HB3 0.01 -0.04 0.15 -0.04 1.79 1.88 1inzA2 LYS 69 HG2 0.04 0.01 -0.03 -0.04 1.46 1.44 1inzA2 LYS 69 HG3 0.03 0.02 0.03 -0.04 1.46 1.50 1inzA2 LYS 69 HD2 0.01 -0.01 0.00 -0.04 1.69 1.66 1inzA2 LYS 69 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.63 1inzA2 LYS 69 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 1inzA2 LYS 69 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 1inzA2 ASN 70 H -0.01 0.21 0.07 -0.55 8.53 8.25 1inzA2 ASN 70 HA -0.15 0.20 0.72 -0.75 4.76 4.78 1inzA2 ASN 70 HB2 -0.21 0.03 -0.23 -0.04 2.88 2.44 1inzA2 ASN 70 HB3 -0.45 -0.09 0.02 -0.04 2.79 2.23 1inzA2 ASN 70 HD21 -0.16 0.20 0.00 -0.04 7.03 7.03 1inzA2 ASN 70 HD22 -0.21 -0.01 0.05 -0.04 7.74 7.53 1inzA2 TRP 71 H -0.37 0.22 0.10 -0.55 7.97 7.38 1inzA2 TRP 71 HA 0.14 0.21 0.47 -0.75 4.62 4.69 1inzA2 TRP 71 HB2 0.11 0.01 0.16 -0.04 3.23 3.47 1inzA2 TRP 71 HB3 0.08 0.12 0.11 -0.04 3.23 3.49 1inzA2 TRP 71 HD1 -0.07 0.07 0.08 -0.04 7.22 7.26 1inzA2 TRP 71 HE1 -0.09 0.05 -0.05 -0.04 10.20 10.07 1inzA2 TRP 71 HE3 0.06 -0.12 -0.33 -0.04 7.59 7.16 1inzA2 TRP 71 HZ2 -0.13 0.07 0.03 -0.04 7.44 7.37 1inzA2 TRP 71 HZ3 -0.30 0.05 -0.03 -0.04 7.13 6.81 1inzA2 TRP 71 HH2 -0.29 0.05 0.01 -0.04 7.19 6.92 1inzA2 ARG 72 H -0.83 0.00 -0.60 -0.55 8.46 6.48 1inzA2 ARG 72 HA -0.64 0.00 0.34 -0.75 4.34 3.29 1inzA2 ARG 72 HB2 -0.71 -0.05 0.04 -0.04 1.90 1.13 1inzA2 ARG 72 HB3 -0.42 0.19 0.00 -0.04 1.80 1.54 1inzA2 ARG 72 HG2 -0.63 0.03 0.07 -0.04 1.67 1.10 1inzA2 ARG 72 HG3 -1.02 -0.11 0.05 -0.04 1.67 0.55 1inzA2 ARG 72 HD2 -0.37 -0.03 0.01 -0.04 3.22 2.79 1inzA2 ARG 72 HD3 -0.27 0.09 0.01 -0.04 3.22 3.01 1inzA2 HIS 73 H -0.48 0.08 -0.36 -0.55 8.41 7.11 1inzA2 HIS 73 HA 0.06 0.38 0.44 -0.75 4.63 4.75 1inzA2 HIS 73 HB2 0.07 0.02 0.12 -0.04 3.26 3.43 1inzA2 HIS 73 HB3 0.04 -0.01 0.01 -0.04 3.20 3.20 1inzA2 HIS 73 HD2 -0.00 -0.00 0.07 -0.04 6.97 6.99 1inzA2 HIS 73 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.65 1inzA2 VAL 74 H 0.30 0.02 -0.08 -0.55 8.24 7.93 1inzA2 VAL 74 HA 0.21 0.09 0.39 -0.75 4.13 4.07 1inzA2 VAL 74 HB 0.48 -0.03 0.29 -0.04 2.12 2.82 1inzA2 VAL 74 HG13 0.30 0.02 -0.00 -0.04 0.97 1.24 1inzA2 VAL 74 HG23 0.32 0.15 0.17 -0.04 0.95 1.56 1inzA2 TYR 75 H 0.62 0.46 -0.10 -0.55 8.29 8.72 1inzA2 TYR 75 HA 0.17 -0.02 0.36 -0.75 4.56 4.32 1inzA2 TYR 75 HB2 0.82 -0.06 0.07 -0.04 3.06 3.84 1inzA2 TYR 75 HB3 0.37 0.12 0.17 -0.04 2.98 3.59 1inzA2 TYR 75 HD2 0.17 0.03 -0.10 -0.04 7.15 7.21 1inzA2 TYR 75 HE2 0.08 0.09 -0.07 -0.04 6.85 6.91 1inzA2 LYS 76 H 0.28 0.46 -0.01 -0.55 8.42 8.59 1inzA2 LYS 76 HA -0.07 -0.11 0.39 -0.75 4.32 3.78 1inzA2 LYS 76 HB2 0.10 0.26 0.30 -0.04 1.87 2.49 1inzA2 LYS 76 HB3 0.03 0.20 0.25 -0.04 1.79 2.23 1inzA2 LYS 76 HG2 0.20 -0.26 0.13 -0.04 1.46 1.48 1inzA2 LYS 76 HG3 0.14 0.30 0.12 -0.04 1.46 1.97 1inzA2 LYS 76 HD2 0.12 -0.03 -0.08 -0.04 1.69 1.65 1inzA2 LYS 76 HD3 0.05 0.07 -0.26 -0.04 1.68 1.50 1inzA2 LYS 76 HE2 0.02 -0.08 -0.00 -0.04 2.99 2.89 1inzA2 LYS 76 HE3 0.12 -0.07 -0.02 -0.04 2.99 2.98 1inzA2 ALA 77 H 0.10 0.36 -0.81 -0.55 8.40 7.50 1inzA2 ALA 77 HA -0.04 -0.07 0.42 -0.75 4.34 3.89 1inzA2 ALA 77 HB3 0.04 0.07 0.11 -0.04 1.41 1.59 1inzA2 MET 78 H 0.01 0.63 0.05 -0.55 8.47 8.62 1inzA2 MET 78 HA -0.04 0.01 0.43 -0.75 4.52 4.17 1inzA2 MET 78 HB2 -0.02 0.20 0.23 -0.04 2.15 2.52 1inzA2 MET 78 HB3 -0.02 -0.05 -0.12 -0.04 2.03 1.81 1inzA2 MET 78 HG2 0.08 -0.07 -0.02 -0.04 2.63 2.58 1inzA2 MET 78 HG3 0.05 -0.02 0.08 -0.04 2.56 2.62 1inzA2 MET 78 HE3 0.21 -0.02 0.05 -0.04 2.10 2.30 1inzA2 THR 79 H -0.12 0.41 -0.16 -0.55 8.28 7.87 1inzA2 THR 79 HA -0.06 0.01 0.34 -0.75 4.39 3.93 1inzA2 THR 79 HB -0.11 0.22 0.15 -0.04 4.32 4.54 1inzA2 THR 79 HG23 -0.06 -0.03 -0.07 -0.04 1.22 1.02 1inzA2 LEU 80 H -0.06 0.54 -0.26 -0.55 8.37 8.04 1inzA2 LEU 80 HA -0.02 -0.06 0.37 -0.75 4.35 3.89 1inzA2 LEU 80 HB2 -0.06 0.17 0.06 -0.04 1.64 1.77 1inzA2 LEU 80 HB3 -0.09 0.13 0.13 -0.04 1.64 1.77 1inzA2 LEU 80 HG -0.05 -0.04 -0.26 -0.04 1.64 1.24 1inzA2 LEU 80 HD13 -0.02 -0.04 -0.02 -0.04 0.93 0.81 1inzA2 LEU 80 HD23 -0.07 0.01 -0.09 -0.04 0.89 0.70 1inzA2 MET 81 H -0.11 0.56 -0.07 -0.55 8.47 8.30 1inzA2 MET 81 HA -0.08 -0.07 0.30 -0.75 4.52 3.91 1inzA2 MET 81 HB2 -0.33 0.01 0.10 -0.04 2.15 1.89 1inzA2 MET 81 HB3 -0.13 0.16 0.10 -0.04 2.03 2.12 1inzA2 MET 81 HG2 -0.03 -0.01 -0.09 -0.04 2.63 2.45 1inzA2 MET 81 HG3 -0.14 -0.05 0.03 -0.04 2.56 2.37 1inzA2 MET 81 HE3 -0.87 0.01 -0.06 -0.04 2.10 1.14 1inzA2 GLU 82 H -0.02 0.33 -0.92 -0.55 8.60 7.46 1inzA2 GLU 82 HA 0.00 0.05 0.52 -0.75 4.29 4.11 1inzA2 GLU 82 HB2 -0.01 0.34 0.16 -0.04 2.09 2.54 1inzA2 GLU 82 HB3 0.03 -0.02 0.05 -0.04 1.99 2.01 1inzA2 GLU 82 HG2 0.00 -0.02 0.07 -0.04 2.34 2.35 1inzA2 GLU 82 HG3 0.00 0.00 -0.03 -0.04 2.34 2.27 1inzA2 TYR 83 H 0.12 0.63 0.11 -0.55 8.29 8.61 1inzA2 TYR 83 HA -0.02 0.07 0.54 -0.75 4.56 4.40 1inzA2 TYR 83 HB2 -0.03 0.04 0.09 -0.04 3.06 3.12 1inzA2 TYR 83 HB3 -0.03 0.11 0.15 -0.04 2.98 3.17 1inzA2 TYR 83 HD2 -0.01 0.07 -0.23 -0.04 7.15 6.94 1inzA2 TYR 83 HE2 0.01 0.02 -0.15 -0.04 6.85 6.69 1inzA2 LEU 84 H 0.09 0.60 -0.20 -0.55 8.37 8.30 1inzA2 LEU 84 HA 0.02 -0.00 0.57 -0.75 4.35 4.19 1inzA2 LEU 84 HB2 0.03 0.13 -0.02 -0.04 1.64 1.74 1inzA2 LEU 84 HB3 0.05 -0.02 0.06 -0.04 1.64 1.70 1inzA2 LEU 84 HG 0.15 0.25 -0.02 -0.04 1.64 1.98 1inzA2 LEU 84 HD13 0.02 -0.02 -0.25 -0.04 0.93 0.64 1inzA2 LEU 84 HD23 0.19 0.01 -0.30 -0.04 0.89 0.75 1inzA2 ILE 85 H -0.03 0.32 -0.45 -0.55 8.25 7.54 1inzA2 ILE 85 HA -0.07 -0.03 0.23 -0.75 4.18 3.56 1inzA2 ILE 85 HB -0.03 0.15 0.08 -0.04 1.89 2.05 1inzA2 ILE 85 HG12 0.01 -0.05 -0.45 -0.04 1.49 0.96 1inzA2 ILE 85 HG13 0.00 0.05 -0.03 -0.04 1.21 1.20 1inzA2 ILE 85 HG23 -0.02 -0.03 -0.08 -0.04 0.93 0.76 1inzA2 ILE 85 HD13 0.02 -0.04 -0.02 -0.04 0.88 0.80 1inzA2 LYS 86 H -0.14 0.05 -0.69 -0.55 8.42 7.09 1inzA2 LYS 86 HA -0.09 0.19 0.72 -0.75 4.32 4.39 1inzA2 LYS 86 HB2 -0.11 0.13 0.01 -0.04 1.87 1.85 1inzA2 LYS 86 HB3 -0.23 -0.03 0.05 -0.04 1.79 1.54 1inzA2 LYS 86 HG2 -0.07 0.03 0.02 -0.04 1.46 1.40 1inzA2 LYS 86 HG3 -0.07 0.01 -0.02 -0.04 1.46 1.33 1inzA2 LYS 86 HD2 -0.09 -0.03 -0.07 -0.04 1.69 1.46 1inzA2 LYS 86 HD3 -0.12 0.01 -0.35 -0.04 1.68 1.17 1inzA2 LYS 86 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.91 1inzA2 LYS 86 HE3 -0.05 -0.03 -0.04 -0.04 2.99 2.83 1inzA2 THR 87 H -0.30 0.37 0.04 -0.55 8.28 7.84 1inzA2 THR 87 HA -0.04 0.19 0.82 -0.75 4.39 4.61 1inzA2 THR 87 HB -0.31 0.00 -0.02 -0.04 4.32 3.94 1inzA2 THR 87 HG23 -0.75 0.00 -0.04 -0.04 1.22 0.39 1inzA2 GLY 88 H -0.16 0.11 -0.18 -0.55 8.43 7.65 1inzA2 GLY 88 HA2 -0.07 0.09 0.69 -0.51 4.01 4.20 1inzA2 GLY 88 HA3 -0.08 -0.08 0.57 -0.51 4.01 3.91 1inzA2 SER 89 H -0.43 0.15 -1.00 -0.55 8.46 6.64 1inzA2 SER 89 HA -0.49 0.03 0.26 -0.75 4.49 3.54 1inzA2 SER 89 HB2 -1.27 -0.02 -0.55 -0.04 3.95 2.07 1inzA2 SER 89 HB3 -0.57 0.05 0.21 -0.04 3.93 3.58 1inzA2 GLU 90 H -0.19 0.17 0.09 -0.55 8.60 8.13 1inzA2 GLU 90 HA -0.13 0.20 0.35 -0.75 4.29 3.96 1inzA2 GLU 90 HB2 -0.11 -0.02 0.08 -0.04 2.09 2.00 1inzA2 GLU 90 HB3 -0.08 0.03 0.11 -0.04 1.99 2.01 1inzA2 GLU 90 HG2 -0.08 0.10 0.01 -0.04 2.34 2.33 1inzA2 GLU 90 HG3 -0.07 -0.03 0.08 -0.04 2.34 2.28 1inzA2 ARG 91 H -0.35 0.05 -0.68 -0.55 8.46 6.93 1inzA2 ARG 91 HA -0.25 0.05 0.46 -0.75 4.34 3.85 1inzA2 ARG 91 HB2 -0.89 0.11 0.01 -0.04 1.90 1.08 1inzA2 ARG 91 HB3 -0.90 0.01 -0.00 -0.04 1.80 0.86 1inzA2 ARG 91 HG2 -0.24 -0.11 -0.04 -0.04 1.67 1.23 1inzA2 ARG 91 HG3 -0.29 0.09 0.00 -0.04 1.67 1.43 1inzA2 ARG 91 HD2 -0.14 -0.02 0.02 -0.04 3.22 3.04 1inzA2 ARG 91 HD3 -0.10 0.01 0.00 -0.04 3.22 3.09 1inzA2 VAL 92 H -0.46 0.46 -0.18 -0.55 8.24 7.50 1inzA2 VAL 92 HA 0.22 -0.03 0.30 -0.75 4.13 3.86 1inzA2 VAL 92 HB -0.13 0.29 -0.19 -0.04 2.12 2.06 1inzA2 VAL 92 HG13 0.06 -0.05 -0.32 -0.04 0.97 0.62 1inzA2 VAL 92 HG23 -0.09 -0.07 0.12 -0.04 0.95 0.87 1inzA2 SER 93 H -0.11 0.17 -0.61 -0.55 8.46 7.36 1inzA2 SER 93 HA 0.02 0.11 0.54 -0.75 4.49 4.40 1inzA2 SER 93 HB2 -0.02 0.02 0.07 -0.04 3.95 3.98 1inzA2 SER 93 HB3 -0.06 0.13 0.12 -0.04 3.93 4.07 1inzA2 GLN 94 H -0.06 0.39 -0.06 -0.55 8.47 8.19 1inzA2 GLN 94 HA -0.00 0.04 0.41 -0.75 4.36 4.05 1inzA2 GLN 94 HB2 -0.04 0.06 0.29 -0.04 2.15 2.41 1inzA2 GLN 94 HB3 0.00 -0.03 0.05 -0.04 2.02 2.00 1inzA2 GLN 94 HG2 -0.03 -0.02 0.07 -0.04 2.40 2.38 1inzA2 GLN 94 HG3 -0.06 0.30 0.13 -0.04 2.39 2.72 1inzA2 GLN 94 HE21 -0.02 0.02 0.01 -0.04 6.97 6.93 1inzA2 GLN 94 HE22 -0.02 -0.02 -0.00 -0.04 7.69 7.61 1inzA2 GLN 95 H 0.11 0.52 -0.06 -0.55 8.47 8.50 1inzA2 GLN 95 HA 0.11 -0.02 0.30 -0.75 4.36 3.99 1inzA2 GLN 95 HB2 0.44 -0.01 0.06 -0.04 2.15 2.60 1inzA2 GLN 95 HB3 0.43 0.11 -0.01 -0.04 2.02 2.50 1inzA2 GLN 95 HG2 0.38 0.04 -0.23 -0.04 2.40 2.55 1inzA2 GLN 95 HG3 0.13 -0.03 -0.02 -0.04 2.39 2.43 1inzA2 GLN 95 HE21 0.19 0.02 -0.09 -0.04 6.97 7.05 1inzA2 GLN 95 HE22 0.03 -0.02 -0.07 -0.04 7.69 7.58 1inzA2 CYS 96 H 0.15 0.22 -0.76 -0.55 8.50 7.57 1inzA2 CYS 96 HA 0.29 -0.02 0.24 -0.75 4.58 4.34 1inzA2 CYS 96 HB2 0.12 0.20 0.21 -0.04 2.97 3.46 1inzA2 CYS 96 HB3 0.07 0.11 0.08 -0.04 2.97 3.19 1inzA2 LYS 97 H 0.03 0.52 -0.17 -0.55 8.42 8.25 1inzA2 LYS 97 HA -0.05 0.02 0.44 -0.75 4.32 3.98 1inzA2 LYS 97 HB2 -0.01 0.05 0.15 -0.04 1.87 2.02 1inzA2 LYS 97 HB3 -0.02 0.05 0.19 -0.04 1.79 1.97 1inzA2 LYS 97 HG2 -0.06 -0.04 -0.09 -0.04 1.46 1.23 1inzA2 LYS 97 HG3 -0.03 0.01 0.05 -0.04 1.46 1.45 1inzA2 LYS 97 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1inzA2 LYS 97 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1inzA2 LYS 97 HE2 -0.01 0.03 0.02 -0.04 2.99 2.99 1inzA2 LYS 97 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.90 1inzA2 GLU 98 H -0.02 0.47 -0.07 -0.55 8.60 8.43 1inzA2 GLU 98 HA -0.11 0.01 0.41 -0.75 4.29 3.84 1inzA2 GLU 98 HB2 -0.02 0.09 0.08 -0.04 2.09 2.19 1inzA2 GLU 98 HB3 -0.05 -0.05 0.09 -0.04 1.99 1.94 1inzA2 GLU 98 HG2 -0.02 0.04 0.04 -0.04 2.34 2.36 1inzA2 GLU 98 HG3 0.01 -0.06 -0.07 -0.04 2.34 2.17 1inzA2 ASN 99 H -0.09 0.38 -0.83 -0.55 8.53 7.44 1inzA2 ASN 99 HA -0.28 0.10 0.85 -0.75 4.76 4.68 1inzA2 ASN 99 HB2 -0.19 0.18 -0.06 -0.04 2.88 2.76 1inzA2 ASN 99 HB3 -0.48 -0.06 0.11 -0.04 2.79 2.32 1inzA2 ASN 99 HD21 -0.24 0.23 -0.05 -0.04 7.03 6.92 1inzA2 ASN 99 HD22 -0.34 -0.04 0.00 -0.04 7.74 7.32 1inzA2 MET 100 H -0.33 0.46 -0.14 -0.55 8.47 7.92 1inzA2 MET 100 HA -0.01 0.07 0.49 -0.75 4.52 4.32 1inzA2 MET 100 HB2 -0.32 0.23 0.26 -0.04 2.15 2.28 1inzA2 MET 100 HB3 -0.17 -0.05 -0.01 -0.04 2.03 1.75 1inzA2 MET 100 HG2 0.00 -0.07 0.08 -0.04 2.63 2.60 1inzA2 MET 100 HG3 -0.03 0.11 0.01 -0.04 2.56 2.61 1inzA2 MET 100 HE3 0.00 -0.02 -0.01 -0.04 2.10 2.04 1inzA2 TYR 101 H -0.54 0.17 -0.32 -0.55 8.29 7.05 1inzA2 TYR 101 HA 0.00 0.07 0.38 -0.75 4.56 4.26 1inzA2 TYR 101 HB2 -0.07 0.03 -0.01 -0.04 3.06 2.96 1inzA2 TYR 101 HB3 -0.03 0.02 0.03 -0.04 2.98 2.96 1inzA2 TYR 101 HD2 -0.03 0.02 -0.06 -0.04 7.15 7.04 1inzA2 TYR 101 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 1inzA2 ALA 102 H -0.07 0.33 -0.44 -0.55 8.40 7.67 1inzA2 ALA 102 HA 0.02 0.07 0.48 -0.75 4.34 4.15 1inzA2 ALA 102 HB3 -0.40 0.07 0.09 -0.04 1.41 1.13 1inzA2 VAL 103 H 0.16 0.33 -0.06 -0.55 8.24 8.12 1inzA2 VAL 103 HA 0.29 0.08 0.48 -0.75 4.13 4.23 1inzA2 VAL 103 HB 0.16 0.07 0.08 -0.04 2.12 2.39 1inzA2 VAL 103 HG13 0.14 0.02 0.09 -0.04 0.97 1.17 1inzA2 VAL 103 HG23 0.48 0.01 0.03 -0.04 0.95 1.43 1inzA2 GLN 104 H 0.13 0.39 -0.29 -0.55 8.47 8.16 1inzA2 GLN 104 HA 0.10 0.08 0.54 -0.75 4.36 4.32 1inzA2 GLN 104 HB2 0.15 0.05 0.12 -0.04 2.15 2.43 1inzA2 GLN 104 HB3 0.10 -0.05 -0.01 -0.04 2.02 2.03 1inzA2 GLN 104 HG2 0.09 -0.03 -0.02 -0.04 2.40 2.40 1inzA2 GLN 104 HG3 0.10 0.03 0.00 -0.04 2.39 2.48 1inzA2 GLN 104 HE21 0.28 -0.05 -0.16 -0.04 6.97 7.00 1inzA2 GLN 104 HE22 0.27 0.01 -0.20 -0.04 7.69 7.73 1inzA2 THR 105 H 0.12 0.36 -0.32 -0.55 8.28 7.90 1inzA2 THR 105 HA 0.08 -0.02 0.33 -0.75 4.39 4.03 1inzA2 THR 105 HB 0.07 0.32 0.26 -0.04 4.32 4.93 1inzA2 THR 105 HG23 0.10 -0.08 -0.01 -0.04 1.22 1.19 1inzA2 LEU 106 H 0.15 0.21 -0.81 -0.55 8.37 7.37 1inzA2 LEU 106 HA 0.31 0.06 0.46 -0.75 4.35 4.43 1inzA2 LEU 106 HB2 0.15 0.15 0.10 -0.04 1.64 2.01 1inzA2 LEU 106 HB3 0.19 -0.02 -0.04 -0.04 1.64 1.72 1inzA2 LEU 106 HG 0.19 0.08 0.03 -0.04 1.64 1.89 1inzA2 LEU 106 HD13 0.19 -0.02 0.09 -0.04 0.93 1.15 1inzA2 LEU 106 HD23 0.28 -0.00 0.08 -0.04 0.89 1.20 1inzA2 LYS 107 H 0.11 0.32 -0.12 -0.55 8.42 8.17 1inzA2 LYS 107 HA 0.04 -0.07 0.35 -0.75 4.32 3.89 1inzA2 LYS 107 HB2 0.06 -0.01 0.16 -0.04 1.87 2.04 1inzA2 LYS 107 HB3 0.07 0.14 0.09 -0.04 1.79 2.05 1inzA2 LYS 107 HG2 0.03 -0.01 -0.12 -0.04 1.46 1.32 1inzA2 LYS 107 HG3 0.03 -0.06 0.00 -0.04 1.46 1.39 1inzA2 LYS 107 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.62 1inzA2 LYS 107 HD3 0.05 0.02 0.01 -0.04 1.68 1.72 1inzA2 LYS 107 HE2 0.04 0.04 -0.10 -0.04 2.99 2.92 1inzA2 LYS 107 HE3 0.02 -0.04 -0.06 -0.04 2.99 2.88 1inzA2 ASP 108 H 0.11 0.21 -0.73 -0.55 8.40 7.45 1inzA2 ASP 108 HA 0.05 0.10 0.74 -0.75 4.63 4.76 1inzA2 ASP 108 HB2 0.08 0.06 0.02 -0.04 2.71 2.83 1inzA2 ASP 108 HB3 0.07 -0.05 -0.02 -0.04 2.70 2.66 1inzA2 PHE 109 H 0.24 0.23 -0.06 -0.55 8.34 8.19 1inzA2 PHE 109 HA 0.04 -0.05 0.42 -0.75 4.62 4.27 1inzA2 PHE 109 HB2 0.08 0.07 0.13 -0.04 3.15 3.38 1inzA2 PHE 109 HB3 0.07 0.07 0.34 -0.04 3.06 3.50 1inzA2 PHE 109 HD2 0.10 0.00 0.01 -0.04 7.28 7.36 1inzA2 PHE 109 HE2 0.19 -0.02 -0.03 -0.04 7.38 7.48 1inzA2 PHE 109 HZ 0.34 -0.21 0.06 -0.04 7.32 7.47 1inzA2 GLN 110 H 0.10 0.24 0.39 -0.55 8.47 8.65 1inzA2 GLN 110 HA -0.23 0.12 0.88 -0.75 4.36 4.37 1inzA2 GLN 110 HB2 0.00 -0.02 0.09 -0.04 2.15 2.18 1inzA2 GLN 110 HB3 -0.04 -0.13 0.02 -0.04 2.02 1.83 1inzA2 GLN 110 HG2 -0.03 0.01 -0.97 -0.04 2.40 1.37 1inzA2 GLN 110 HG3 0.01 0.15 0.01 -0.04 2.39 2.52 1inzA2 GLN 110 HE21 -0.00 0.09 0.02 -0.04 6.97 7.04 1inzA2 GLN 110 HE22 -0.02 -0.08 -0.01 -0.04 7.69 7.53 1inzA2 TYR 111 H -0.07 0.12 0.01 -0.55 8.29 7.80 1inzA2 TYR 111 HA -0.02 0.10 0.54 -0.75 4.56 4.43 1inzA2 TYR 111 HB2 0.01 0.23 -0.29 -0.04 3.06 2.97 1inzA2 TYR 111 HB3 -0.09 -0.04 0.03 -0.04 2.98 2.83 1inzA2 TYR 111 HD2 0.12 -0.07 0.02 -0.04 7.15 7.18 1inzA2 TYR 111 HE2 0.09 -0.02 0.02 -0.04 6.85 6.90 1inzA2 VAL 112 H 0.17 0.28 -0.00 -0.55 8.24 8.13 1inzA2 VAL 112 HA -0.12 0.19 0.81 -0.75 4.13 4.26 1inzA2 VAL 112 HB -0.02 -0.09 -0.20 -0.04 2.12 1.77 1inzA2 VAL 112 HG13 0.02 0.05 -0.22 -0.04 0.97 0.78 1inzA2 VAL 112 HG23 -0.03 -0.03 -0.29 -0.04 0.95 0.56 1inzA2 ASP 113 H -0.00 0.04 -0.20 -0.55 8.40 7.70 1inzA2 ASP 113 HA 0.16 0.03 0.29 -0.75 4.63 4.36 1inzA2 ASP 113 HB2 -0.06 0.02 -0.82 -0.04 2.71 1.81 1inzA2 ASP 113 HB3 0.01 -0.01 0.14 -0.04 2.70 2.80 1inzA2 ARG 114 H 0.06 0.11 0.14 -0.55 8.46 8.21 1inzA2 ARG 114 HA 0.05 0.03 0.36 -0.75 4.34 4.04 1inzA2 ARG 114 HB2 0.03 0.03 0.04 -0.04 1.90 1.96 1inzA2 ARG 114 HB3 0.04 -0.01 0.15 -0.04 1.80 1.94 1inzA2 ARG 114 HG2 0.03 -0.12 0.21 -0.04 1.67 1.75 1inzA2 ARG 114 HG3 0.02 0.08 0.07 -0.04 1.67 1.79 1inzA2 ARG 114 HD2 0.03 0.01 0.07 -0.04 3.22 3.29 1inzA2 ARG 114 HD3 0.02 -0.01 0.09 -0.04 3.22 3.29 1inzA2 ASP 115 H 0.02 0.10 -0.11 -0.55 8.40 7.86 1inzA2 ASP 115 HA 0.01 0.13 0.70 -0.75 4.63 4.72 1inzA2 ASP 115 HB2 0.01 -0.10 -0.07 -0.04 2.71 2.52 1inzA2 ASP 115 HB3 0.01 0.00 -0.04 -0.04 2.70 2.63 1inzA2 GLY 116 H 0.00 0.24 0.15 -0.55 8.43 8.27 1inzA2 GLY 116 HA2 -0.01 0.04 0.35 -0.51 4.01 3.89 1inzA2 GLY 116 HA3 -0.01 0.10 0.43 -0.51 4.01 4.02 1inzA2 LYS 117 H -0.02 0.19 0.10 -0.55 8.42 8.14 1inzA2 LYS 117 HA -0.02 0.19 0.94 -0.75 4.32 4.68 1inzA2 LYS 117 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.86 1inzA2 LYS 117 HB3 -0.02 0.02 0.02 -0.04 1.79 1.77 1inzA2 LYS 117 HG2 -0.01 0.08 -0.02 -0.04 1.46 1.47 1inzA2 LYS 117 HG3 -0.01 -0.00 -0.03 -0.04 1.46 1.37 1inzA2 LYS 117 HD2 -0.02 0.04 -0.10 -0.04 1.69 1.56 1inzA2 LYS 117 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 1inzA2 LYS 117 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 1inzA2 LYS 117 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1inzA2 ASP 118 H -0.03 0.21 0.04 -0.55 8.40 8.07 1inzA2 ASP 118 HA -0.05 -0.05 0.30 -0.75 4.63 4.08 1inzA2 ASP 118 HB2 -0.04 0.04 0.09 -0.04 2.71 2.76 1inzA2 ASP 118 HB3 -0.05 0.03 0.16 -0.04 2.70 2.80 1inzA2 GLN 119 H -0.04 0.12 0.33 -0.55 8.47 8.33 1inzA2 GLN 119 HA -0.06 0.17 0.78 -0.75 4.36 4.50 1inzA2 GLN 119 HB2 0.05 -0.03 0.18 -0.04 2.15 2.30 1inzA2 GLN 119 HB3 0.00 0.15 0.16 -0.04 2.02 2.29 1inzA2 GLN 119 HG2 0.06 -0.10 0.08 -0.04 2.40 2.40 1inzA2 GLN 119 HG3 0.19 -0.03 -0.03 -0.04 2.39 2.48 1inzA2 GLN 119 HE21 0.03 -0.02 0.07 -0.04 6.97 7.01 1inzA2 GLN 119 HE22 -0.00 -0.00 0.07 -0.04 7.69 7.71 1inzA2 GLY 120 H -0.15 0.07 -0.05 -0.55 8.43 7.75 1inzA2 GLY 120 HA2 -1.07 0.10 0.66 -0.51 4.01 3.20 1inzA2 GLY 120 HA3 -0.58 0.08 0.40 -0.51 4.01 3.40 1inzA2 VAL 121 H -0.38 0.43 -0.43 -0.55 8.24 7.31 1inzA2 VAL 121 HA -0.23 0.21 0.63 -0.75 4.13 3.99 1inzA2 VAL 121 HB -0.16 0.10 -0.05 -0.04 2.12 1.97 1inzA2 VAL 121 HG13 -0.17 0.02 -0.02 -0.04 0.97 0.76 1inzA2 VAL 121 HG23 -0.10 0.00 -0.01 -0.04 0.95 0.81 1inzA2 ASN 122 H -0.47 0.16 0.08 -0.55 8.53 7.76 1inzA2 ASN 122 HA -0.18 0.07 0.33 -0.75 4.76 4.22 1inzA2 ASN 122 HB2 -0.91 -0.03 0.16 -0.04 2.88 2.05 1inzA2 ASN 122 HB3 -1.39 0.06 -0.04 -0.04 2.79 1.38 1inzA2 ASN 122 HD21 -0.23 -0.04 0.11 -0.04 7.03 6.83 1inzA2 ASN 122 HD22 -0.10 0.04 0.05 -0.04 7.74 7.70 1inzA2 VAL 123 H -0.81 0.02 -0.49 -0.55 8.24 6.41 1inzA2 VAL 123 HA 0.26 0.04 0.38 -0.75 4.13 4.06 1inzA2 VAL 123 HB -0.56 -0.07 0.00 -0.04 2.12 1.45 1inzA2 VAL 123 HG13 0.13 0.06 -0.15 -0.04 0.97 0.97 1inzA2 VAL 123 HG23 0.44 -0.01 -0.03 -0.04 0.95 1.31 1inzA2 ARG 124 H -0.21 0.11 -0.25 -0.55 8.46 7.56 1inzA2 ARG 124 HA 0.02 0.11 0.08 -0.75 4.34 3.80 1inzA2 ARG 124 HB2 -0.11 0.13 0.19 -0.04 1.90 2.06 1inzA2 ARG 124 HB3 -0.09 -0.12 0.27 -0.04 1.80 1.82 1inzA2 ARG 124 HG2 -0.00 -0.12 -0.12 -0.04 1.67 1.39 1inzA2 ARG 124 HG3 -0.00 0.21 0.12 -0.04 1.67 1.96 1inzA2 ARG 124 HD2 -0.03 0.13 0.04 -0.04 3.22 3.32 1inzA2 ARG 124 HD3 -0.07 -0.12 0.04 -0.04 3.22 3.02 1inzA2 GLU 125 H -0.05 0.37 -0.00 -0.55 8.60 8.37 1inzA2 GLU 125 HA 0.01 0.03 0.37 -0.75 4.29 3.95 1inzA2 GLU 125 HB2 -0.02 0.02 0.03 -0.04 2.09 2.08 1inzA2 GLU 125 HB3 0.01 -0.00 -0.05 -0.04 1.99 1.91 1inzA2 GLU 125 HG2 -0.00 0.02 0.02 -0.04 2.34 2.34 1inzA2 GLU 125 HG3 -0.03 -0.00 0.03 -0.04 2.34 2.30 1inzA2 LYS 126 H 0.06 0.42 -0.38 -0.55 8.42 7.97 1inzA2 LYS 126 HA 0.07 -0.04 0.38 -0.75 4.32 3.98 1inzA2 LYS 126 HB2 0.34 0.05 0.18 -0.04 1.87 2.39 1inzA2 LYS 126 HB3 0.20 0.05 0.27 -0.04 1.79 2.27 1inzA2 LYS 126 HG2 -0.04 0.01 0.01 -0.04 1.46 1.40 1inzA2 LYS 126 HG3 0.02 -0.03 -0.25 -0.04 1.46 1.16 1inzA2 LYS 126 HD2 0.08 -0.01 0.01 -0.04 1.69 1.74 1inzA2 LYS 126 HD3 -0.37 -0.03 -0.04 -0.04 1.68 1.20 1inzA2 LYS 126 HE2 -0.01 -0.00 -0.07 -0.04 2.99 2.87 1inzA2 LYS 126 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 1inzA2 ALA 127 H 0.09 0.63 -0.03 -0.55 8.40 8.54 1inzA2 ALA 127 HA 0.07 -0.06 0.45 -0.75 4.34 4.05 1inzA2 ALA 127 HB3 0.11 0.07 0.23 -0.04 1.41 1.78 1inzA2 LYS 128 H 0.06 0.43 -0.26 -0.55 8.42 8.09 1inzA2 LYS 128 HA 0.06 -0.01 0.38 -0.75 4.32 3.99 1inzA2 LYS 128 HB2 0.04 0.05 0.14 -0.04 1.87 2.06 1inzA2 LYS 128 HB3 0.04 0.13 0.13 -0.04 1.79 2.04 1inzA2 LYS 128 HG2 0.04 -0.03 -0.03 -0.04 1.46 1.40 1inzA2 LYS 128 HG3 0.04 -0.02 0.04 -0.04 1.46 1.48 1inzA2 LYS 128 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.64 1inzA2 LYS 128 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 1inzA2 LYS 128 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.90 1inzA2 LYS 128 HE3 0.02 0.01 -0.07 -0.04 2.99 2.91 1inzA2 GLN 129 H 0.04 0.52 -0.28 -0.55 8.47 8.21 1inzA2 GLN 129 HA 0.03 -0.02 0.41 -0.75 4.36 4.02 1inzA2 GLN 129 HB2 0.03 0.02 0.14 -0.04 2.15 2.30 1inzA2 GLN 129 HB3 0.03 0.20 0.20 -0.04 2.02 2.41 1inzA2 GLN 129 HG2 0.02 -0.02 -0.16 -0.04 2.40 2.20 1inzA2 GLN 129 HG3 0.02 -0.04 0.06 -0.04 2.39 2.39 1inzA2 GLN 129 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.90 1inzA2 GLN 129 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.66 1inzA2 LEU 130 H 0.04 0.43 -0.18 -0.55 8.37 8.11 1inzA2 LEU 130 HA 0.02 -0.01 0.41 -0.75 4.35 4.01 1inzA2 LEU 130 HB2 0.03 0.06 0.16 -0.04 1.64 1.85 1inzA2 LEU 130 HB3 0.05 0.03 0.11 -0.04 1.64 1.79 1inzA2 LEU 130 HG 0.01 -0.05 0.03 -0.04 1.64 1.59 1inzA2 LEU 130 HD13 -0.01 -0.04 -0.13 -0.04 0.93 0.71 1inzA2 LEU 130 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.74 1inzA2 VAL 131 H 0.05 0.42 -0.08 -0.55 8.24 8.09 1inzA2 VAL 131 HA 0.04 -0.02 0.37 -0.75 4.13 3.76 1inzA2 VAL 131 HB 0.06 0.11 0.09 -0.04 2.12 2.33 1inzA2 VAL 131 HG13 0.04 -0.02 -0.04 -0.04 0.97 0.92 1inzA2 VAL 131 HG23 0.08 0.02 0.02 -0.04 0.95 1.02 1inzA2 ALA 132 H 0.03 0.32 -0.53 -0.55 8.40 7.68 1inzA2 ALA 132 HA 0.02 0.04 0.43 -0.75 4.34 4.08 1inzA2 ALA 132 HB3 0.02 -0.00 0.13 -0.04 1.41 1.52 1inzA2 LEU 133 H 0.02 0.44 -0.02 -0.55 8.37 8.26 1inzA2 LEU 133 HA 0.01 -0.02 0.31 -0.75 4.35 3.90 1inzA2 LEU 133 HB2 0.01 0.16 0.21 -0.04 1.64 1.98 1inzA2 LEU 133 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.56 1inzA2 LEU 133 HG 0.01 -0.01 0.02 -0.04 1.64 1.61 1inzA2 LEU 133 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 1inzA2 LEU 133 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.80 1inzA2 LEU 134 H 0.01 0.37 -0.09 -0.55 8.37 8.12 1inzA2 LEU 134 HA 0.00 -0.08 0.31 -0.75 4.35 3.83 1inzA2 LEU 134 HB2 0.02 0.18 0.13 -0.04 1.64 1.93 1inzA2 LEU 134 HB3 0.01 -0.04 -0.04 -0.04 1.64 1.53 1inzA2 LEU 134 HG -0.00 -0.05 0.05 -0.04 1.64 1.60 1inzA2 LEU 134 HD13 0.01 0.06 0.04 -0.04 0.93 1.00 1inzA2 LEU 134 HD23 0.03 -0.02 0.00 -0.04 0.89 0.86 1inzA2 ARG 135 H 0.01 0.45 -0.34 -0.55 8.46 8.03 1inzA2 ARG 135 HA 0.01 -0.03 0.81 -0.75 4.34 4.37 1inzA2 ARG 135 HB2 0.01 -0.10 0.08 -0.04 1.90 1.84 1inzA2 ARG 135 HB3 0.02 0.12 0.19 -0.04 1.80 2.08 1inzA2 ARG 135 HG2 0.02 -0.06 -0.03 -0.04 1.67 1.56 1inzA2 ARG 135 HG3 0.01 0.03 -0.07 -0.04 1.67 1.60 1inzA2 ARG 135 HD2 0.00 0.01 0.00 -0.04 3.22 3.20 1inzA2 ARG 135 HD3 -0.00 -0.06 0.01 -0.04 3.22 3.13 1inzA2 ASP 136 H 0.01 -0.04 0.23 -0.55 8.40 8.05 1inzA2 ASP 136 HA 0.01 0.16 0.79 -0.75 4.63 4.83 1inzA2 ASP 136 HB2 0.01 0.26 -0.26 -0.04 2.71 2.68 1inzA2 ASP 136 HB3 0.00 -0.12 -0.01 -0.04 2.70 2.53 1inzA2 GLU 137 H 0.00 0.01 0.24 -0.55 8.60 8.31 1inzA2 GLU 137 HA 0.00 0.22 0.87 -0.75 4.29 4.63 1inzA2 GLU 137 HB2 0.00 0.01 0.02 -0.04 2.09 2.08 1inzA2 GLU 137 HB3 0.00 -0.02 0.05 -0.04 1.99 1.98 1inzA2 GLU 137 HG2 0.00 -0.02 -0.00 -0.04 2.34 2.28 1inzA2 GLU 137 HG3 0.00 -0.01 -0.03 -0.04 2.34 2.26 1inzA2 ASP 138 H 0.00 0.24 0.12 -0.55 8.40 8.22 1inzA2 ASP 138 HA 0.00 0.05 0.77 -0.75 4.63 4.70 1inzA2 ASP 138 HB2 0.01 -0.01 -0.24 -0.04 2.71 2.43 1inzA2 ASP 138 HB3 0.01 0.16 -0.08 -0.04 2.70 2.74 1inzA2 ARG 139 H 0.00 0.10 0.10 -0.55 8.46 8.11 1inzA2 ARG 139 HA 0.00 0.03 0.40 -0.75 4.34 4.01 1inzA2 ARG 139 HB2 0.00 0.01 0.19 -0.04 1.90 2.06 1inzA2 ARG 139 HB3 0.00 -0.14 0.18 -0.04 1.80 1.81 1inzA2 ARG 139 HG2 0.00 -0.02 0.02 -0.04 1.67 1.63 1inzA2 ARG 139 HG3 0.00 0.03 -0.01 -0.04 1.67 1.65 1inzA2 ARG 139 HD2 -0.00 -0.01 0.04 -0.04 3.22 3.21 1inzA2 ARG 139 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.19 1inzA2 LEU 140 H 0.00 -0.02 -0.02 -0.55 8.37 7.79 1inzA2 LEU 140 HA 0.00 0.02 0.35 -0.75 4.35 3.97 1inzA2 LEU 140 HB2 0.00 -0.01 0.09 -0.04 1.64 1.68 1inzA2 LEU 140 HB3 0.01 0.05 -0.02 -0.04 1.64 1.64 1inzA2 LEU 140 HG 0.00 0.03 0.02 -0.04 1.64 1.65 1inzA2 LEU 140 HD13 0.00 -0.02 0.10 -0.04 0.93 0.98 1inzA2 LEU 140 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1inzA2 ARG 141 H 0.00 -0.08 0.20 -0.55 8.46 8.02 1inzA2 ARG 141 HA 0.00 0.30 0.89 -0.75 4.34 4.77 1inzA2 ARG 141 HB2 0.00 -0.08 0.08 -0.04 1.90 1.86 1inzA2 ARG 141 HB3 0.00 -0.03 -0.01 -0.04 1.80 1.72 1inzA2 ARG 141 HG2 0.00 0.02 0.11 -0.04 1.67 1.76 1inzA2 ARG 141 HG3 0.00 0.13 -0.05 -0.04 1.67 1.72 1inzA2 ARG 141 HD2 0.00 -0.02 0.00 -0.04 3.22 3.16 1inzA2 ARG 141 HD3 0.00 -0.04 0.01 -0.04 3.22 3.15 1inzA2 GLU 142 H 0.00 -0.17 0.12 -0.55 8.60 8.01 1inzA2 GLU 142 HA 0.00 0.25 0.74 -0.75 4.29 4.53 1inzA2 GLU 142 HB2 0.00 -0.14 0.18 -0.04 2.09 2.09 1inzA2 GLU 142 HB3 0.00 0.06 0.05 -0.04 1.99 2.05 1inzA2 GLU 142 HG2 0.00 -0.03 0.08 -0.04 2.34 2.35 1inzA2 GLU 142 HG3 0.00 0.03 -0.12 -0.04 2.34 2.22 1inzA2 GLU 143 H 0.01 0.08 0.06 -0.55 8.60 8.20 1inzA2 GLU 143 HA 0.01 0.12 0.43 -0.75 4.29 4.10 1inzA2 GLU 143 HB2 0.01 0.06 -0.57 -0.04 2.09 1.54 1inzA2 GLU 143 HB3 0.01 -0.02 0.05 -0.04 1.99 1.99 1inzA2 GLU 143 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 1inzA2 GLU 143 HG3 0.01 -0.03 0.09 -0.04 2.34 2.37 1inzA2 ARG 144 H 0.01 0.06 0.02 -0.55 8.46 7.99 1inzA2 ARG 144 HA 0.00 0.20 0.42 -0.75 4.34 4.21 1inzA2 ARG 144 HB2 0.00 0.01 0.09 -0.04 1.90 1.96 1inzA2 ARG 144 HB3 0.00 0.06 0.07 -0.04 1.80 1.90 1inzA2 ARG 144 HG2 0.00 0.07 -0.07 -0.04 1.67 1.63 1inzA2 ARG 144 HG3 0.00 -0.13 0.07 -0.04 1.67 1.57 1inzA2 ARG 144 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 1inzA2 ARG 144 HD3 0.00 0.05 0.01 -0.04 3.22 3.24