============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 3 1.000 17.876 -0.673 21.268 -99.200 -91.000 TYR 21 0.840 27.113 10.082 30.397 -99.200 -91.000 TYR 24 0.840 28.328 10.279 36.653 -99.200 -91.000 TYR 45 0.840 16.457 15.847 40.437 -99.200 -91.000 HIS 47 0.900 16.387 11.371 30.216 -99.200 -91.000 TYR 51 0.840 12.537 9.740 29.963 -99.200 -91.000 TYR 64 0.840 12.990 9.337 20.477 -99.200 -91.000 TYR 66 0.840 18.207 10.797 17.279 -99.200 -91.000 TRP 68 1.040 24.939 14.022 13.878 -99.200 -91.000 TRP6 68 1.020 25.079 14.764 16.111 -99.200 -91.000 TYR 103 0.840 31.563 10.556 33.532 -99.200 -91.000 TYR 107 0.840 30.099 11.523 42.091 -99.200 -91.000 TYR 109 0.840 30.359 1.088 36.729 -99.200 -91.000 HIS 110 0.900 26.437 7.361 44.468 -99.200 -91.000 PHE 114 1.000 24.718 2.703 50.973 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i03A1 SER 1 HA -0.02 0.12 -0.26 -0.75 4.49 3.58 3i03A1 SER 1 HB2 -0.18 0.18 -0.09 -0.04 3.95 3.82 3i03A1 SER 1 HB3 -0.11 0.03 -0.86 -0.04 3.93 2.96 3i03A1 LEU 2 H -0.06 0.61 0.22 -0.55 8.37 8.59 3i03A1 LEU 2 HA 0.12 0.07 0.39 -0.75 4.35 4.17 3i03A1 LEU 2 HB2 -0.04 0.02 0.13 -0.04 1.64 1.71 3i03A1 LEU 2 HB3 0.11 -0.04 0.06 -0.04 1.64 1.73 3i03A1 LEU 2 HG 0.05 0.05 0.16 -0.04 1.64 1.86 3i03A1 LEU 2 HD13 0.03 0.00 0.02 -0.04 0.93 0.94 3i03A1 LEU 2 HD23 0.13 0.01 -0.01 -0.04 0.89 0.98 3i03A1 PHE 3 H -0.02 0.14 -0.35 -0.55 8.34 7.56 3i03A1 PHE 3 HA 0.01 0.06 0.47 -0.75 4.62 4.40 3i03A1 PHE 3 HB2 -0.04 0.02 0.05 -0.04 3.15 3.14 3i03A1 PHE 3 HB3 -0.02 0.02 -0.02 -0.04 3.06 2.99 3i03A1 PHE 3 HD2 -0.01 -0.01 -0.08 -0.04 7.28 7.14 3i03A1 PHE 3 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 3i03A1 PHE 3 HZ 0.00 0.01 -0.00 -0.04 7.32 7.29 3i03A1 GLU 4 H 0.02 0.29 -0.16 -0.55 8.60 8.20 3i03A1 GLU 4 HA 0.17 0.02 0.40 -0.75 4.29 4.13 3i03A1 GLU 4 HB2 -0.46 0.30 0.11 -0.04 2.09 2.00 3i03A1 GLU 4 HB3 -0.15 -0.05 -0.04 -0.04 1.99 1.71 3i03A1 GLU 4 HG2 -0.58 0.08 0.04 -0.04 2.34 1.84 3i03A1 GLU 4 HG3 0.02 -0.06 0.05 -0.04 2.34 2.30 3i03A1 LEU 5 H 0.09 0.62 -0.14 -0.55 8.37 8.40 3i03A1 LEU 5 HA 0.07 0.02 0.32 -0.75 4.35 4.00 3i03A1 LEU 5 HB2 0.21 0.08 0.02 -0.04 1.64 1.92 3i03A1 LEU 5 HB3 0.14 0.01 0.10 -0.04 1.64 1.85 3i03A1 LEU 5 HG 0.05 -0.03 -0.33 -0.04 1.64 1.28 3i03A1 LEU 5 HD13 -0.05 -0.02 0.01 -0.04 0.93 0.83 3i03A1 LEU 5 HD23 0.22 0.01 -0.07 -0.04 0.89 1.01 3i03A1 GLY 6 H 0.11 0.69 -0.16 -0.55 8.43 8.53 3i03A1 GLY 6 HA2 0.06 -0.01 0.42 -0.51 4.01 3.96 3i03A1 GLY 6 HA3 0.08 0.06 0.33 -0.51 4.01 3.97 3i03A1 LYS 7 H 0.08 0.55 -0.25 -0.55 8.42 8.24 3i03A1 LYS 7 HA -0.01 -0.01 0.36 -0.75 4.32 3.91 3i03A1 LYS 7 HB2 0.05 0.07 0.13 -0.04 1.87 2.07 3i03A1 LYS 7 HB3 0.21 0.09 0.13 -0.04 1.79 2.18 3i03A1 LYS 7 HG2 0.03 -0.03 -0.14 -0.04 1.46 1.28 3i03A1 LYS 7 HG3 -0.06 -0.03 0.04 -0.04 1.46 1.37 3i03A1 LYS 7 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 3i03A1 LYS 7 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.59 3i03A1 LYS 7 HE2 -0.16 -0.01 -0.04 -0.04 2.99 2.74 3i03A1 LYS 7 HE3 -0.12 -0.00 -0.02 -0.04 2.99 2.81 3i03A1 MET 8 H 0.03 0.69 -0.13 -0.55 8.47 8.52 3i03A1 MET 8 HA 0.01 -0.03 0.37 -0.75 4.52 4.13 3i03A1 MET 8 HB2 -0.06 0.17 0.12 -0.04 2.15 2.33 3i03A1 MET 8 HB3 -0.06 -0.05 -0.07 -0.04 2.03 1.81 3i03A1 MET 8 HG2 -0.45 -0.09 -0.04 -0.04 2.63 2.00 3i03A1 MET 8 HG3 -0.45 0.18 -0.01 -0.04 2.56 2.23 3i03A1 MET 8 HE3 -0.43 0.00 -0.11 -0.04 2.10 1.53 3i03A1 ILE 9 H -0.02 0.62 -0.17 -0.55 8.25 8.13 3i03A1 ILE 9 HA -0.08 0.00 0.47 -0.75 4.18 3.82 3i03A1 ILE 9 HB -0.00 0.07 0.16 -0.04 1.89 2.08 3i03A1 ILE 9 HG12 -0.22 -0.05 -0.03 -0.04 1.49 1.15 3i03A1 ILE 9 HG13 -0.09 0.16 0.04 -0.04 1.21 1.28 3i03A1 ILE 9 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.75 3i03A1 ILE 9 HD13 -0.11 -0.03 -0.12 -0.04 0.88 0.58 3i03A1 LEU 10 H -0.02 0.55 -0.17 -0.55 8.37 8.18 3i03A1 LEU 10 HA -0.02 0.12 0.39 -0.75 4.35 4.08 3i03A1 LEU 10 HB2 -0.03 -0.02 0.11 -0.04 1.64 1.66 3i03A1 LEU 10 HB3 -0.07 0.10 0.18 -0.04 1.64 1.81 3i03A1 LEU 10 HG -0.11 0.01 -0.26 -0.04 1.64 1.24 3i03A1 LEU 10 HD13 -0.04 -0.05 -0.24 -0.04 0.93 0.57 3i03A1 LEU 10 HD23 -0.07 -0.03 -0.05 -0.04 0.89 0.70 3i03A1 GLN 11 H -0.14 0.63 -0.11 -0.55 8.47 8.30 3i03A1 GLN 11 HA -0.39 -0.00 0.31 -0.75 4.36 3.53 3i03A1 GLN 11 HB2 -0.29 0.06 0.13 -0.04 2.15 2.01 3i03A1 GLN 11 HB3 -1.63 -0.06 -0.08 -0.04 2.02 0.21 3i03A1 GLN 11 HG2 -0.95 -0.06 -0.02 -0.04 2.40 1.32 3i03A1 GLN 11 HG3 -0.35 0.12 0.03 -0.04 2.39 2.15 3i03A1 GLN 11 HE21 -0.08 -0.06 -0.12 -0.04 6.97 6.67 3i03A1 GLN 11 HE22 -0.53 -0.01 -0.06 -0.04 7.69 7.05 3i03A1 GLU 12 H -0.02 0.54 -0.14 -0.55 8.60 8.43 3i03A1 GLU 12 HA 0.21 0.07 0.55 -0.75 4.29 4.36 3i03A1 GLU 12 HB2 0.01 0.05 0.09 -0.04 2.09 2.21 3i03A1 GLU 12 HB3 0.05 -0.01 -0.10 -0.04 1.99 1.89 3i03A1 GLU 12 HG2 0.21 -0.03 -0.04 -0.04 2.34 2.44 3i03A1 GLU 12 HG3 0.07 -0.11 -0.21 -0.04 2.34 2.04 3i03A1 THR 13 H 0.00 0.63 0.04 -0.55 8.28 8.40 3i03A1 THR 13 HA 0.02 0.14 0.65 -0.75 4.39 4.45 3i03A1 THR 13 HB 0.06 -0.05 0.04 -0.04 4.32 4.33 3i03A1 THR 13 HG23 -0.03 -0.00 -0.05 -0.04 1.22 1.09 3i03A1 GLY 14 H -0.01 0.55 -0.05 -0.55 8.43 8.37 3i03A1 GLY 14 HA2 -0.03 0.08 0.31 -0.51 4.01 3.87 3i03A1 GLY 14 HA3 -0.01 0.05 0.46 -0.51 4.01 3.99 3i03A1 LYS 15 H 0.01 0.06 -0.44 -0.55 8.42 7.50 3i03A1 LYS 15 HA -0.05 0.07 0.67 -0.75 4.32 4.25 3i03A1 LYS 15 HB2 0.07 -0.03 -0.16 -0.04 1.87 1.71 3i03A1 LYS 15 HB3 -0.16 -0.02 -0.06 -0.04 1.79 1.51 3i03A1 LYS 15 HG2 -0.04 0.16 -0.19 -0.04 1.46 1.35 3i03A1 LYS 15 HG3 -0.19 -0.02 -0.07 -0.04 1.46 1.14 3i03A1 LYS 15 HD2 -0.22 -0.07 -0.03 -0.04 1.69 1.34 3i03A1 LYS 15 HD3 -0.09 0.04 -0.14 -0.04 1.68 1.45 3i03A1 LYS 15 HE2 -0.08 0.15 -0.03 -0.04 2.99 2.99 3i03A1 LYS 15 HE3 -0.20 -0.03 -0.02 -0.04 2.99 2.70 3i03A1 ASN 16 H -0.04 0.15 0.09 -0.55 8.53 8.18 3i03A1 ASN 16 HA -0.00 0.15 0.56 -0.75 4.76 4.71 3i03A1 ASN 16 HB2 -0.01 0.11 0.14 -0.04 2.88 3.08 3i03A1 ASN 16 HB3 -0.02 -0.05 0.17 -0.04 2.79 2.86 3i03A1 ASN 16 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 3i03A1 ASN 16 HD22 -0.00 0.07 0.04 -0.04 7.74 7.80 3i03A1 PRO 17 HA 0.24 0.11 0.32 -0.51 4.44 4.60 3i03A1 PRO 17 HB2 0.09 -0.03 0.05 -0.04 2.28 2.34 3i03A1 PRO 17 HB3 0.11 0.07 0.05 -0.04 2.02 2.20 3i03A1 PRO 17 HG2 0.03 0.10 0.15 -0.04 2.03 2.27 3i03A1 PRO 17 HG3 0.05 0.10 0.07 -0.04 2.03 2.21 3i03A1 PRO 17 HD2 0.03 -0.00 0.21 -0.04 3.68 3.87 3i03A1 PRO 17 HD3 0.01 0.27 0.35 -0.04 3.65 4.24 3i03A1 ALA 18 H 0.07 0.15 -0.10 -0.55 8.40 7.97 3i03A1 ALA 18 HA 0.11 0.12 0.36 -0.75 4.34 4.18 3i03A1 ALA 18 HB3 0.08 0.02 0.05 -0.04 1.41 1.52 3i03A1 LYS 19 H 0.04 0.02 -0.34 -0.55 8.42 7.58 3i03A1 LYS 19 HA 0.12 0.11 0.29 -0.75 4.32 4.08 3i03A1 LYS 19 HB2 0.05 -0.04 0.05 -0.04 1.87 1.88 3i03A1 LYS 19 HB3 -0.00 0.03 0.08 -0.04 1.79 1.86 3i03A1 LYS 19 HG2 0.02 0.04 -0.19 -0.04 1.46 1.29 3i03A1 LYS 19 HG3 0.12 0.01 0.00 -0.04 1.46 1.55 3i03A1 LYS 19 HD2 0.03 -0.03 0.00 -0.04 1.69 1.65 3i03A1 LYS 19 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 3i03A1 LYS 19 HE2 0.05 0.01 -0.03 -0.04 2.99 2.97 3i03A1 LYS 19 HE3 0.08 0.01 -0.02 -0.04 2.99 3.02 3i03A1 SER 20 H -0.09 0.51 -0.14 -0.55 8.46 8.19 3i03A1 SER 20 HA -0.14 0.08 0.35 -0.75 4.49 4.02 3i03A1 SER 20 HB2 -0.46 0.13 -0.01 -0.04 3.95 3.57 3i03A1 SER 20 HB3 -1.36 -0.02 -0.06 -0.04 3.93 2.45 3i03A1 TYR 21 H 0.03 0.49 -0.15 -0.55 8.29 8.11 3i03A1 TYR 21 HA 0.11 0.15 0.95 -0.75 4.56 5.01 3i03A1 TYR 21 HB2 0.01 0.08 -0.03 -0.04 3.06 3.08 3i03A1 TYR 21 HB3 0.00 -0.04 0.04 -0.04 2.98 2.95 3i03A1 TYR 21 HD2 -0.09 -0.01 -0.09 -0.04 7.15 6.91 3i03A1 TYR 21 HE2 -0.08 -0.03 -0.11 -0.04 6.85 6.58 3i03A1 GLY 22 H 0.12 0.34 -0.05 -0.55 8.43 8.30 3i03A1 GLY 22 HA2 0.14 -0.03 0.36 -0.51 4.01 3.97 3i03A1 GLY 22 HA3 0.13 0.04 0.40 -0.51 4.01 4.08 3i03A1 ALA 23 H 0.12 0.05 -0.33 -0.55 8.40 7.70 3i03A1 ALA 23 HA 0.13 0.23 0.71 -0.75 4.34 4.66 3i03A1 ALA 23 HB3 0.20 -0.01 0.07 -0.04 1.41 1.63 3i03A1 TYR 24 H 0.24 0.05 -0.15 -0.55 8.29 7.89 3i03A1 TYR 24 HA -0.02 0.21 0.29 -0.75 4.56 4.30 3i03A1 TYR 24 HB2 0.03 0.19 0.16 -0.04 3.06 3.39 3i03A1 TYR 24 HB3 0.12 -0.08 0.13 -0.04 2.98 3.12 3i03A1 TYR 24 HD2 -0.11 0.03 -0.23 -0.04 7.15 6.80 3i03A1 TYR 24 HE2 -0.78 -0.14 -0.10 -0.04 6.85 5.80 3i03A1 GLY 25 H -0.37 0.60 0.33 -0.55 8.43 8.45 3i03A1 GLY 25 HA2 -0.51 -0.00 0.40 -0.51 4.01 3.39 3i03A1 GLY 25 HA3 -0.28 -0.25 0.44 -0.51 4.01 3.42 3i03A1 CYS 26 H -0.15 -0.10 0.18 -0.55 8.50 7.89 3i03A1 CYS 26 HA 0.06 0.26 0.50 -0.75 4.58 4.64 3i03A1 CYS 26 HB2 -0.04 -0.05 -0.14 -0.04 2.97 2.70 3i03A1 CYS 26 HB3 0.03 -0.02 -0.09 -0.04 2.97 2.86 3i03A1 ASN 27 H 0.06 -0.09 -0.06 -0.55 8.53 7.90 3i03A1 ASN 27 HA 0.06 0.47 0.92 -0.75 4.76 5.46 3i03A1 ASN 27 HB2 0.10 -0.01 -0.03 -0.04 2.88 2.90 3i03A1 ASN 27 HB3 0.09 0.02 -0.35 -0.04 2.79 2.51 3i03A1 ASN 27 HD21 0.19 0.57 -0.22 -0.04 7.03 7.52 3i03A1 ASN 27 HD22 0.07 -0.25 -0.16 -0.04 7.74 7.37 3i03A1 CYS 28 H 0.14 0.26 0.03 -0.55 8.50 8.38 3i03A1 CYS 28 HA 0.10 0.05 0.77 -0.75 4.58 4.74 3i03A1 CYS 28 HB2 0.27 -0.09 0.19 -0.04 2.97 3.31 3i03A1 CYS 28 HB3 0.19 0.18 0.12 -0.04 2.97 3.42 3i03A1 GLY 29 H 0.10 0.16 0.13 -0.55 8.43 8.27 3i03A1 GLY 29 HA2 0.11 -0.11 0.27 -0.51 4.01 3.77 3i03A1 GLY 29 HA3 0.11 0.28 0.79 -0.51 4.01 4.69 3i03A1 VAL 30 H 0.08 0.14 0.12 -0.55 8.24 8.04 3i03A1 VAL 30 HA 0.06 0.01 0.21 -0.75 4.13 3.66 3i03A1 VAL 30 HB 0.04 -0.12 0.12 -0.04 2.12 2.12 3i03A1 VAL 30 HG13 0.06 0.01 0.07 -0.04 0.97 1.06 3i03A1 VAL 30 HG23 0.05 0.02 -0.07 -0.04 0.95 0.91 3i03A1 LEU 31 H 0.04 -0.04 0.14 -0.55 8.37 7.96 3i03A1 LEU 31 HA 0.02 -0.07 0.32 -0.75 4.35 3.87 3i03A1 LEU 31 HB2 0.03 0.29 -0.15 -0.04 1.64 1.76 3i03A1 LEU 31 HB3 0.01 -0.19 0.19 -0.04 1.64 1.61 3i03A1 LEU 31 HG 0.02 -0.07 -0.13 -0.04 1.64 1.43 3i03A1 LEU 31 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 3i03A1 LEU 31 HD23 0.01 -0.01 0.04 -0.04 0.89 0.88 3i03A1 GLY 32 H 0.01 0.03 0.10 -0.55 8.43 8.02 3i03A1 GLY 32 HA2 -0.01 0.17 0.61 -0.51 4.01 4.27 3i03A1 GLY 32 HA3 -0.01 -0.13 0.40 -0.51 4.01 3.77 3i03A1 ARG 33 H -0.04 0.01 0.16 -0.55 8.46 8.03 3i03A1 ARG 33 HA -0.00 0.29 0.78 -0.75 4.34 4.65 3i03A1 ARG 33 HB2 -0.15 -0.05 0.04 -0.04 1.90 1.71 3i03A1 ARG 33 HB3 -0.20 -0.01 0.07 -0.04 1.80 1.62 3i03A1 ARG 33 HG2 -0.23 0.07 0.02 -0.04 1.67 1.48 3i03A1 ARG 33 HG3 -0.16 -0.05 -0.08 -0.04 1.67 1.34 3i03A1 ARG 33 HD2 -1.12 -0.02 -0.03 -0.04 3.22 2.01 3i03A1 ARG 33 HD3 -0.37 -0.02 -0.12 -0.04 3.22 2.67 3i03A1 GLY 34 H 0.14 0.26 0.09 -0.55 8.43 8.39 3i03A1 GLY 34 HA2 0.07 0.05 0.43 -0.51 4.01 4.06 3i03A1 GLY 34 HA3 0.06 0.09 0.24 -0.51 4.01 3.89 3i03A1 LYS 35 H 0.06 0.66 -0.03 -0.55 8.42 8.55 3i03A1 LYS 35 HA 0.00 0.02 0.43 -0.75 4.32 4.02 3i03A1 LYS 35 HB2 0.01 0.07 -0.00 -0.04 1.87 1.91 3i03A1 LYS 35 HB3 -0.00 -0.11 0.10 -0.04 1.79 1.74 3i03A1 LYS 35 HG2 -0.07 0.15 -0.19 -0.04 1.46 1.31 3i03A1 LYS 35 HG3 -0.06 -0.02 0.03 -0.04 1.46 1.36 3i03A1 LYS 35 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.63 3i03A1 LYS 35 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 3i03A1 LYS 35 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.91 3i03A1 LYS 35 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.90 3i03A1 PRO 36 HA -0.09 -0.06 0.41 -0.51 4.44 4.19 3i03A1 PRO 36 HB2 -0.16 0.03 -0.03 -0.04 2.28 2.08 3i03A1 PRO 36 HB3 -0.10 -0.11 -0.10 -0.04 2.02 1.68 3i03A1 PRO 36 HG2 -0.48 0.02 0.07 -0.04 2.03 1.60 3i03A1 PRO 36 HG3 -0.33 0.08 0.05 -0.04 2.03 1.79 3i03A1 PRO 36 HD2 -0.26 0.07 0.18 -0.04 3.68 3.63 3i03A1 PRO 36 HD3 -0.34 0.18 0.26 -0.04 3.65 3.71 3i03A1 LYS 37 H -0.24 -0.04 0.23 -0.55 8.42 7.81 3i03A1 LYS 37 HA -0.29 0.23 0.61 -0.75 4.32 4.12 3i03A1 LYS 37 HB2 -0.83 -0.14 0.19 -0.04 1.87 1.04 3i03A1 LYS 37 HB3 -1.53 0.03 0.06 -0.04 1.79 0.31 3i03A1 LYS 37 HG2 -0.54 0.04 0.03 -0.04 1.46 0.95 3i03A1 LYS 37 HG3 -1.16 -0.02 0.05 -0.04 1.46 0.29 3i03A1 LYS 37 HD2 -0.31 -0.01 0.01 -0.04 1.69 1.34 3i03A1 LYS 37 HD3 -0.31 0.03 0.08 -0.04 1.68 1.44 3i03A1 LYS 37 HE2 -0.08 0.03 -0.05 -0.04 2.99 2.84 3i03A1 LYS 37 HE3 -0.21 0.05 -0.07 -0.04 2.99 2.71 3i03A1 ASP 38 H -0.14 0.05 0.06 -0.55 8.40 7.82 3i03A1 ASP 38 HA -0.03 0.24 0.48 -0.75 4.63 4.57 3i03A1 ASP 38 HB2 0.08 0.00 0.19 -0.04 2.71 2.95 3i03A1 ASP 38 HB3 0.07 0.26 -0.19 -0.04 2.70 2.80 3i03A1 ALA 39 H 0.03 0.27 0.13 -0.55 8.40 8.28 3i03A1 ALA 39 HA -0.02 0.12 0.37 -0.75 4.34 4.05 3i03A1 ALA 39 HB3 0.01 0.06 0.08 -0.04 1.41 1.52 3i03A1 THR 40 H 0.05 0.14 -0.09 -0.55 8.28 7.83 3i03A1 THR 40 HA -0.02 0.17 0.38 -0.75 4.39 4.18 3i03A1 THR 40 HB -0.02 -0.13 0.03 -0.04 4.32 4.16 3i03A1 THR 40 HG23 -0.32 0.03 -0.16 -0.04 1.22 0.72 3i03A1 ASP 41 H 0.10 0.01 -0.33 -0.55 8.40 7.64 3i03A1 ASP 41 HA 0.13 0.14 0.33 -0.75 4.63 4.47 3i03A1 ASP 41 HB2 0.04 0.03 0.13 -0.04 2.71 2.87 3i03A1 ASP 41 HB3 -0.06 -0.02 0.19 -0.04 2.70 2.78 3i03A1 ARG 42 H -0.01 0.44 -0.23 -0.55 8.46 8.10 3i03A1 ARG 42 HA -0.03 0.01 0.37 -0.75 4.34 3.93 3i03A1 ARG 42 HB2 -0.09 0.04 0.08 -0.04 1.90 1.89 3i03A1 ARG 42 HB3 -0.04 0.13 0.14 -0.04 1.80 1.99 3i03A1 ARG 42 HG2 -0.05 0.00 -0.06 -0.04 1.67 1.52 3i03A1 ARG 42 HG3 -0.21 -0.02 0.07 -0.04 1.67 1.47 3i03A1 ARG 42 HD2 -0.06 -0.00 -0.03 -0.04 3.22 3.08 3i03A1 ARG 42 HD3 -0.10 0.01 -0.02 -0.04 3.22 3.07 3i03A1 CYS 43 H -0.01 0.50 -0.27 -0.55 8.50 8.18 3i03A1 CYS 43 HA -0.01 -0.00 0.41 -0.75 4.58 4.22 3i03A1 CYS 43 HB2 -0.09 0.22 0.10 -0.04 2.97 3.17 3i03A1 CYS 43 HB3 -0.11 -0.03 -0.02 -0.04 2.97 2.77 3i03A1 CYS 44 H 0.01 0.35 -0.29 -0.55 8.50 8.02 3i03A1 CYS 44 HA -0.03 0.03 0.43 -0.75 4.58 4.26 3i03A1 CYS 44 HB2 0.07 0.05 -0.09 -0.04 2.97 2.96 3i03A1 CYS 44 HB3 0.05 0.28 -0.41 -0.04 2.97 2.85 3i03A1 TYR 45 H 0.16 0.39 -0.14 -0.55 8.29 8.15 3i03A1 TYR 45 HA -0.01 0.07 0.53 -0.75 4.56 4.40 3i03A1 TYR 45 HB2 -0.02 0.00 0.10 -0.04 3.06 3.10 3i03A1 TYR 45 HB3 -0.02 0.13 0.24 -0.04 2.98 3.29 3i03A1 TYR 45 HD2 -0.01 0.08 -0.13 -0.04 7.15 7.05 3i03A1 TYR 45 HE2 -0.01 -0.04 -0.12 -0.04 6.85 6.64 3i03A1 VAL 46 H 0.19 0.74 -0.03 -0.55 8.24 8.59 3i03A1 VAL 46 HA 0.13 -0.01 0.38 -0.75 4.13 3.86 3i03A1 VAL 46 HB 0.05 0.16 0.19 -0.04 2.12 2.48 3i03A1 VAL 46 HG13 0.04 -0.02 -0.08 -0.04 0.97 0.87 3i03A1 VAL 46 HG23 0.10 0.01 0.05 -0.04 0.95 1.07 3i03A1 HIS 47 H 0.07 0.45 -0.35 -0.55 8.41 8.04 3i03A1 HIS 47 HA -0.13 0.01 0.13 -0.75 4.63 3.88 3i03A1 HIS 47 HB2 -0.15 0.05 0.13 -0.04 3.26 3.25 3i03A1 HIS 47 HB3 -0.22 0.25 0.07 -0.04 3.20 3.25 3i03A1 HIS 47 HD2 -0.16 0.11 -0.21 -0.04 6.97 6.66 3i03A1 HIS 47 HE1 -0.08 -0.03 -0.08 -0.04 7.75 7.52 3i03A1 LYS 48 H -0.08 0.61 -0.10 -0.55 8.42 8.30 3i03A1 LYS 48 HA -0.37 -0.00 0.67 -0.75 4.32 3.86 3i03A1 LYS 48 HB2 -0.15 0.07 0.18 -0.04 1.87 1.92 3i03A1 LYS 48 HB3 -0.12 -0.11 0.02 -0.04 1.79 1.54 3i03A1 LYS 48 HG2 -0.09 -0.09 0.06 -0.04 1.46 1.30 3i03A1 LYS 48 HG3 -0.09 0.02 0.08 -0.04 1.46 1.42 3i03A1 LYS 48 HD2 -0.01 0.03 -0.04 -0.04 1.69 1.62 3i03A1 LYS 48 HD3 -0.04 -0.22 -0.20 -0.04 1.68 1.18 3i03A1 LYS 48 HE2 0.02 -0.11 0.05 -0.04 2.99 2.91 3i03A1 LYS 48 HE3 0.04 -0.16 0.06 -0.04 2.99 2.89 3i03A1 CYS 49 H -0.14 0.57 -0.19 -0.55 8.50 8.19 3i03A1 CYS 49 HA -0.10 0.01 0.48 -0.75 4.58 4.22 3i03A1 CYS 49 HB2 -0.04 0.13 0.18 -0.04 2.97 3.19 3i03A1 CYS 49 HB3 -0.03 -0.09 0.03 -0.04 2.97 2.83 3i03A1 CYS 50 H -0.07 0.53 -0.16 -0.55 8.50 8.26 3i03A1 CYS 50 HA 0.01 -0.03 0.35 -0.75 4.58 4.15 3i03A1 CYS 50 HB2 0.00 0.09 0.16 -0.04 2.97 3.17 3i03A1 CYS 50 HB3 -0.06 0.22 0.19 -0.04 2.97 3.28 3i03A1 TYR 51 H -0.05 0.51 -0.26 -0.55 8.29 7.94 3i03A1 TYR 51 HA -0.10 -0.05 0.38 -0.75 4.56 4.04 3i03A1 TYR 51 HB2 -0.16 0.24 0.17 -0.04 3.06 3.28 3i03A1 TYR 51 HB3 -0.11 -0.08 0.04 -0.04 2.98 2.80 3i03A1 TYR 51 HD2 -0.17 -0.03 -0.04 -0.04 7.15 6.87 3i03A1 TYR 51 HE2 -0.10 -0.02 -0.07 -0.04 6.85 6.62 3i03A1 LYS 52 H 0.03 0.47 -0.64 -0.55 8.42 7.72 3i03A1 LYS 52 HA 0.01 0.02 0.33 -0.75 4.32 3.92 3i03A1 LYS 52 HB2 -0.01 0.16 0.11 -0.04 1.87 2.09 3i03A1 LYS 52 HB3 -0.01 -0.09 0.10 -0.04 1.79 1.75 3i03A1 LYS 52 HG2 -0.03 0.23 0.17 -0.04 1.46 1.79 3i03A1 LYS 52 HG3 -0.04 -0.12 0.07 -0.04 1.46 1.34 3i03A1 LYS 52 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.58 3i03A1 LYS 52 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.58 3i03A1 LYS 52 HE2 -0.01 0.02 0.08 -0.04 2.99 3.04 3i03A1 LYS 52 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 3i03A1 LYS 53 H 0.01 0.44 -0.33 -0.55 8.42 7.99 3i03A1 LYS 53 HA -0.01 0.07 0.55 -0.75 4.32 4.18 3i03A1 LYS 53 HB2 -0.00 -0.09 0.09 -0.04 1.87 1.83 3i03A1 LYS 53 HB3 0.00 0.02 0.09 -0.04 1.79 1.86 3i03A1 LYS 53 HG2 0.01 0.26 -0.01 -0.04 1.46 1.68 3i03A1 LYS 53 HG3 -0.01 -0.11 -0.41 -0.04 1.46 0.89 3i03A1 LYS 53 HD2 -0.00 -0.08 -0.05 -0.04 1.69 1.52 3i03A1 LYS 53 HD3 -0.00 -0.07 -0.02 -0.04 1.68 1.55 3i03A1 LYS 53 HE2 0.01 -0.03 0.04 -0.04 2.99 2.97 3i03A1 LYS 53 HE3 0.02 0.21 0.09 -0.04 2.99 3.27 3i03A1 LEU 54 H -0.02 0.43 -0.28 -0.55 8.37 7.96 3i03A1 LEU 54 HA -0.04 -0.07 0.41 -0.75 4.35 3.90 3i03A1 LEU 54 HB2 -0.09 0.33 0.22 -0.04 1.64 2.05 3i03A1 LEU 54 HB3 -0.09 -0.04 -0.04 -0.04 1.64 1.42 3i03A1 LEU 54 HG -0.12 -0.08 -0.07 -0.04 1.64 1.32 3i03A1 LEU 54 HD13 -0.04 -0.00 -0.13 -0.04 0.93 0.71 3i03A1 LEU 54 HD23 -0.33 -0.00 0.05 -0.04 0.89 0.56 3i03A1 THR 55 H -0.03 0.16 0.25 -0.55 8.28 8.11 3i03A1 THR 55 HA -0.03 0.21 0.93 -0.75 4.39 4.76 3i03A1 THR 55 HB -0.02 -0.07 0.17 -0.04 4.32 4.36 3i03A1 THR 55 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.13 3i03A1 GLY 56 H -0.03 0.23 0.06 -0.55 8.43 8.15 3i03A1 GLY 56 HA2 -0.02 0.01 0.33 -0.51 4.01 3.82 3i03A1 GLY 56 HA3 -0.02 0.10 0.44 -0.51 4.01 4.02 3i03A1 CYS 57 H -0.04 0.21 -0.48 -0.55 8.50 7.64 3i03A1 CYS 57 HA -0.03 0.16 0.73 -0.75 4.58 4.68 3i03A1 CYS 57 HB2 -0.02 0.04 -0.01 -0.04 2.97 2.94 3i03A1 CYS 57 HB3 -0.02 -0.02 -0.21 -0.04 2.97 2.67 3i03A1 ASP 58 H -0.04 0.17 0.10 -0.55 8.40 8.07 3i03A1 ASP 58 HA -0.09 0.24 0.71 -0.75 4.63 4.73 3i03A1 ASP 58 HB2 -0.04 0.09 0.06 -0.04 2.71 2.78 3i03A1 ASP 58 HB3 -0.05 -0.10 0.22 -0.04 2.70 2.73 3i03A1 PRO 59 HA -0.23 0.15 0.36 -0.51 4.44 4.20 3i03A1 PRO 59 HB2 -1.06 0.07 -0.04 -0.04 2.28 1.21 3i03A1 PRO 59 HB3 -1.18 0.07 0.08 -0.04 2.02 0.95 3i03A1 PRO 59 HG2 -0.19 -0.04 0.08 -0.04 2.03 1.84 3i03A1 PRO 59 HG3 -0.37 0.16 0.08 -0.04 2.03 1.86 3i03A1 PRO 59 HD2 -0.13 0.05 0.30 -0.04 3.68 3.85 3i03A1 PRO 59 HD3 -0.22 0.32 0.17 -0.04 3.65 3.87 3i03A1 LYS 60 H -0.09 0.05 -0.20 -0.55 8.42 7.63 3i03A1 LYS 60 HA 0.01 0.16 0.57 -0.75 4.32 4.31 3i03A1 LYS 60 HB2 -0.03 -0.04 0.05 -0.04 1.87 1.81 3i03A1 LYS 60 HB3 -0.01 0.00 0.02 -0.04 1.79 1.76 3i03A1 LYS 60 HG2 0.06 0.08 -0.04 -0.04 1.46 1.52 3i03A1 LYS 60 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.40 3i03A1 LYS 60 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 3i03A1 LYS 60 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.64 3i03A1 LYS 60 HE2 0.03 0.02 0.00 -0.04 2.99 3.00 3i03A1 LYS 60 HE3 0.03 -0.02 0.01 -0.04 2.99 2.96 3i03A1 LYS 61 H -0.06 0.01 -0.13 -0.55 8.42 7.68 3i03A1 LYS 61 HA -0.13 0.14 0.55 -0.75 4.32 4.12 3i03A1 LYS 61 HB2 -0.05 -0.02 0.06 -0.04 1.87 1.82 3i03A1 LYS 61 HB3 -0.07 0.02 0.02 -0.04 1.79 1.72 3i03A1 LYS 61 HG2 -0.06 -0.09 -0.08 -0.04 1.46 1.20 3i03A1 LYS 61 HG3 -0.05 0.03 -0.00 -0.04 1.46 1.40 3i03A1 LYS 61 HD2 -0.11 0.02 -0.05 -0.04 1.69 1.51 3i03A1 LYS 61 HD3 -0.06 0.02 -0.04 -0.04 1.68 1.56 3i03A1 LYS 61 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.91 3i03A1 LYS 61 HE3 -0.07 -0.00 0.02 -0.04 2.99 2.89 3i03A1 ASP 62 H -0.04 0.42 0.02 -0.55 8.40 8.25 3i03A1 ASP 62 HA -0.02 -0.00 0.46 -0.75 4.63 4.31 3i03A1 ASP 62 HB2 0.01 0.14 0.16 -0.04 2.71 2.98 3i03A1 ASP 62 HB3 0.03 0.08 0.03 -0.04 2.70 2.80 3i03A1 ARG 63 H -0.02 0.06 0.26 -0.55 8.46 8.21 3i03A1 ARG 63 HA -0.13 0.13 0.53 -0.75 4.34 4.12 3i03A1 ARG 63 HB2 0.00 -0.05 0.05 -0.04 1.90 1.86 3i03A1 ARG 63 HB3 -0.03 0.01 0.12 -0.04 1.80 1.87 3i03A1 ARG 63 HG2 -0.03 0.02 0.18 -0.04 1.67 1.80 3i03A1 ARG 63 HG3 0.01 -0.02 0.07 -0.04 1.67 1.69 3i03A1 ARG 63 HD2 -0.09 0.06 -0.09 -0.04 3.22 3.05 3i03A1 ARG 63 HD3 -0.06 0.00 0.04 -0.04 3.22 3.16 3i03A1 TYR 64 H -0.30 0.33 0.27 -0.55 8.29 8.04 3i03A1 TYR 64 HA 0.05 0.05 0.45 -0.75 4.56 4.36 3i03A1 TYR 64 HB2 0.07 -0.08 0.08 -0.04 3.06 3.08 3i03A1 TYR 64 HB3 0.04 0.09 -0.02 -0.04 2.98 3.05 3i03A1 TYR 64 HD2 0.10 0.06 -0.41 -0.04 7.15 6.87 3i03A1 TYR 64 HE2 0.02 0.04 -0.14 -0.04 6.85 6.73 3i03A1 SER 65 H 0.26 0.11 0.18 -0.55 8.46 8.46 3i03A1 SER 65 HA 0.13 0.19 0.81 -0.75 4.49 4.87 3i03A1 SER 65 HB2 0.12 -0.21 0.21 -0.04 3.95 4.03 3i03A1 SER 65 HB3 0.09 0.09 0.04 -0.04 3.93 4.11 3i03A1 TYR 66 H 0.07 0.40 0.32 -0.55 8.29 8.53 3i03A1 TYR 66 HA 0.13 0.16 0.60 -0.75 4.56 4.70 3i03A1 TYR 66 HB2 0.17 0.05 -0.09 -0.04 3.06 3.16 3i03A1 TYR 66 HB3 0.32 -0.02 -0.21 -0.04 2.98 3.03 3i03A1 TYR 66 HD2 0.17 0.04 -0.15 -0.04 7.15 7.17 3i03A1 TYR 66 HE2 0.11 -0.01 -0.10 -0.04 6.85 6.80 3i03A1 SER 67 H 0.25 0.71 0.32 -0.55 8.46 9.20 3i03A1 SER 67 HA -0.13 0.16 0.75 -0.75 4.49 4.52 3i03A1 SER 67 HB2 0.06 0.00 0.10 -0.04 3.95 4.07 3i03A1 SER 67 HB3 0.01 0.01 -0.09 -0.04 3.93 3.83 3i03A1 TRP 68 H 0.24 0.21 0.15 -0.55 7.97 8.02 3i03A1 TRP 68 HA 0.10 0.39 0.84 -0.75 4.62 5.19 3i03A1 TRP 68 HB2 0.05 0.01 -0.02 -0.04 3.23 3.22 3i03A1 TRP 68 HB3 0.00 -0.02 0.19 -0.04 3.23 3.36 3i03A1 TRP 68 HD1 0.01 -0.02 -0.04 -0.04 7.22 7.12 3i03A1 TRP 68 HE1 0.02 0.02 -0.04 -0.04 10.20 10.16 3i03A1 TRP 68 HE3 0.15 -0.00 -0.31 -0.04 7.59 7.38 3i03A1 TRP 68 HZ2 0.02 0.06 -0.04 -0.04 7.44 7.43 3i03A1 TRP 68 HZ3 0.05 -0.03 -0.30 -0.04 7.13 6.81 3i03A1 TRP 68 HH2 0.02 0.17 -0.25 -0.04 7.19 7.10 3i03A1 LYS 69 H -0.19 0.78 0.22 -0.55 8.42 8.68 3i03A1 LYS 69 HA -0.10 0.12 0.86 -0.75 4.32 4.44 3i03A1 LYS 69 HB2 -0.06 0.06 -0.01 -0.04 1.87 1.82 3i03A1 LYS 69 HB3 -0.06 0.01 -0.03 -0.04 1.79 1.67 3i03A1 LYS 69 HG2 0.01 0.05 -0.14 -0.04 1.46 1.35 3i03A1 LYS 69 HG3 0.04 -0.07 -0.45 -0.04 1.46 0.93 3i03A1 LYS 69 HD2 0.00 0.03 -0.09 -0.04 1.69 1.58 3i03A1 LYS 69 HD3 -0.00 -0.00 -0.06 -0.04 1.68 1.57 3i03A1 LYS 69 HE2 0.04 0.01 -0.12 -0.04 2.99 2.88 3i03A1 LYS 69 HE3 0.02 0.01 -0.08 -0.04 2.99 2.90 3i03A1 ASP 70 H -0.17 0.16 0.11 -0.55 8.40 7.95 3i03A1 ASP 70 HA -0.17 0.03 0.32 -0.75 4.63 4.06 3i03A1 ASP 70 HB2 -0.15 0.15 -0.24 -0.04 2.71 2.43 3i03A1 ASP 70 HB3 -0.14 0.04 0.20 -0.04 2.70 2.76 3i03A1 LYS 71 H -0.70 0.00 -0.31 -0.55 8.42 6.85 3i03A1 LYS 71 HA -2.23 -0.02 0.14 -0.75 4.32 1.46 3i03A1 LYS 71 HB2 -0.25 0.11 -0.17 -0.04 1.87 1.52 3i03A1 LYS 71 HB3 -0.22 0.06 0.17 -0.04 1.79 1.77 3i03A1 LYS 71 HG2 0.09 0.00 -0.00 -0.04 1.46 1.51 3i03A1 LYS 71 HG3 -0.12 -0.10 -0.11 -0.04 1.46 1.09 3i03A1 LYS 71 HD2 0.16 0.07 0.00 -0.04 1.69 1.89 3i03A1 LYS 71 HD3 0.15 -0.02 -0.02 -0.04 1.68 1.75 3i03A1 LYS 71 HE2 -0.01 -0.05 -0.06 -0.04 2.99 2.82 3i03A1 LYS 71 HE3 -0.03 0.05 -0.05 -0.04 2.99 2.92 3i03A1 THR 72 H -0.88 0.15 -0.35 -0.55 8.28 6.65 3i03A1 THR 72 HA -0.27 0.12 0.77 -0.75 4.39 4.25 3i03A1 THR 72 HB -0.18 0.07 -0.00 -0.04 4.32 4.17 3i03A1 THR 72 HG23 -0.05 0.03 -0.04 -0.04 1.22 1.12 3i03A1 ILE 73 H 0.09 0.17 0.12 -0.55 8.25 8.08 3i03A1 ILE 73 HA 0.45 0.16 0.81 -0.75 4.18 4.85 3i03A1 ILE 73 HB 0.10 -0.00 0.15 -0.04 1.89 2.10 3i03A1 ILE 73 HG12 0.37 -0.00 -0.04 -0.04 1.49 1.78 3i03A1 ILE 73 HG13 0.55 -0.02 -0.05 -0.04 1.21 1.64 3i03A1 ILE 73 HG23 -0.00 -0.02 -0.21 -0.04 0.93 0.66 3i03A1 ILE 73 HD13 0.08 0.03 0.02 -0.04 0.88 0.97 3i03A1 VAL 74 H 0.32 0.70 0.28 -0.55 8.24 9.00 3i03A1 VAL 74 HA 0.08 0.14 0.82 -0.75 4.13 4.42 3i03A1 VAL 74 HB 0.11 -0.08 0.08 -0.04 2.12 2.19 3i03A1 VAL 74 HG13 0.05 0.01 -0.14 -0.04 0.97 0.85 3i03A1 VAL 74 HG23 0.01 0.02 -0.25 -0.04 0.95 0.69 3i03A1 CYS 75 H 0.07 0.18 0.06 -0.55 8.50 8.26 3i03A1 CYS 75 HA 0.19 0.03 0.67 -0.75 4.58 4.72 3i03A1 CYS 75 HB2 0.01 0.02 0.10 -0.04 2.97 3.05 3i03A1 CYS 75 HB3 -0.01 0.06 0.01 -0.04 2.97 2.99 3i03A1 GLY 76 H 0.16 0.62 0.31 -0.55 8.43 8.97 3i03A1 GLY 76 HA2 0.07 0.15 0.56 -0.51 4.01 4.28 3i03A1 GLY 76 HA3 0.09 -0.12 0.26 -0.51 4.01 3.72 3i03A1 GLU 77 H 0.08 0.01 0.14 -0.55 8.60 8.29 3i03A1 GLU 77 HA 0.04 0.01 0.37 -0.75 4.29 3.95 3i03A1 GLU 77 HB2 0.05 0.03 0.15 -0.04 2.09 2.28 3i03A1 GLU 77 HB3 0.08 -0.07 0.21 -0.04 1.99 2.17 3i03A1 GLU 77 HG2 0.06 0.03 0.00 -0.04 2.34 2.39 3i03A1 GLU 77 HG3 0.03 0.11 -0.44 -0.04 2.34 1.99 3i03A1 ASN 78 H 0.02 0.06 0.15 -0.55 8.53 8.22 3i03A1 ASN 78 HA 0.01 0.30 0.61 -0.75 4.76 4.92 3i03A1 ASN 78 HB2 0.01 -0.06 0.11 -0.04 2.88 2.90 3i03A1 ASN 78 HB3 0.00 0.01 0.05 -0.04 2.79 2.81 3i03A1 ASN 78 HD21 0.01 0.05 -0.06 -0.04 7.03 7.00 3i03A1 ASN 78 HD22 0.02 -0.15 -0.06 -0.04 7.74 7.51 3i03A1 ASN 79 H 0.01 -0.02 -0.12 -0.55 8.53 7.86 3i03A1 ASN 79 HA 0.00 0.11 0.45 -0.75 4.76 4.57 3i03A1 ASN 79 HB2 0.01 0.06 0.12 -0.04 2.88 3.04 3i03A1 ASN 79 HB3 0.02 -0.02 0.09 -0.04 2.79 2.84 3i03A1 ASN 79 HD21 0.00 0.06 0.01 -0.04 7.03 7.07 3i03A1 ASN 79 HD22 0.01 0.04 0.04 -0.04 7.74 7.80 3i03A1 PRO 80 HA -0.01 0.15 0.43 -0.51 4.44 4.49 3i03A1 PRO 80 HB2 -0.01 -0.02 0.16 -0.04 2.28 2.37 3i03A1 PRO 80 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 3i03A1 PRO 80 HG2 -0.01 0.03 0.13 -0.04 2.03 2.14 3i03A1 PRO 80 HG3 -0.01 0.13 0.16 -0.04 2.03 2.28 3i03A1 PRO 80 HD2 -0.00 0.05 0.25 -0.04 3.68 3.93 3i03A1 PRO 80 HD3 -0.00 0.11 0.21 -0.04 3.65 3.93 3i03A1 CYS 81 H -0.02 0.12 -0.11 -0.55 8.50 7.95 3i03A1 CYS 81 HA -0.04 0.12 0.37 -0.75 4.58 4.28 3i03A1 CYS 81 HB2 -0.02 0.16 0.14 -0.04 2.97 3.20 3i03A1 CYS 81 HB3 -0.02 -0.05 -0.02 -0.04 2.97 2.83 3i03A1 LEU 82 H -0.02 0.06 -0.24 -0.55 8.37 7.63 3i03A1 LEU 82 HA -0.04 0.09 0.31 -0.75 4.35 3.95 3i03A1 LEU 82 HB2 0.02 -0.06 0.07 -0.04 1.64 1.62 3i03A1 LEU 82 HB3 0.03 -0.01 -0.08 -0.04 1.64 1.54 3i03A1 LEU 82 HG 0.19 0.09 0.03 -0.04 1.64 1.90 3i03A1 LEU 82 HD13 0.06 -0.00 -0.09 -0.04 0.93 0.85 3i03A1 LEU 82 HD23 0.06 -0.02 0.04 -0.04 0.89 0.93 3i03A1 LYS 83 H -0.05 0.66 -0.28 -0.55 8.42 8.20 3i03A1 LYS 83 HA -0.12 -0.01 0.43 -0.75 4.32 3.87 3i03A1 LYS 83 HB2 -0.02 0.24 -0.05 -0.04 1.87 1.99 3i03A1 LYS 83 HB3 -0.03 0.07 0.00 -0.04 1.79 1.79 3i03A1 LYS 83 HG2 -0.02 0.01 -0.07 -0.04 1.46 1.34 3i03A1 LYS 83 HG3 -0.03 -0.05 -0.26 -0.04 1.46 1.07 3i03A1 LYS 83 HD2 -0.05 -0.17 -0.01 -0.04 1.69 1.43 3i03A1 LYS 83 HD3 -0.02 0.13 -0.16 -0.04 1.68 1.59 3i03A1 LYS 83 HE2 0.01 0.10 -0.12 -0.04 2.99 2.94 3i03A1 LYS 83 HE3 -0.00 0.03 -0.08 -0.04 2.99 2.90 3i03A1 GLU 84 H -0.06 0.59 -0.10 -0.55 8.60 8.49 3i03A1 GLU 84 HA -0.04 0.01 0.46 -0.75 4.29 3.96 3i03A1 GLU 84 HB2 -0.04 0.10 0.15 -0.04 2.09 2.26 3i03A1 GLU 84 HB3 -0.02 -0.02 -0.08 -0.04 1.99 1.83 3i03A1 GLU 84 HG2 -0.02 -0.05 0.03 -0.04 2.34 2.26 3i03A1 GLU 84 HG3 -0.03 0.15 0.10 -0.04 2.34 2.53 3i03A1 LEU 85 H -0.11 0.65 -0.17 -0.55 8.37 8.20 3i03A1 LEU 85 HA -0.04 0.03 0.41 -0.75 4.35 4.00 3i03A1 LEU 85 HB2 -0.12 -0.01 0.01 -0.04 1.64 1.48 3i03A1 LEU 85 HB3 -0.18 0.11 0.13 -0.04 1.64 1.65 3i03A1 LEU 85 HG 0.07 0.01 -0.29 -0.04 1.64 1.39 3i03A1 LEU 85 HD13 -0.19 -0.00 0.00 -0.04 0.93 0.70 3i03A1 LEU 85 HD23 0.07 0.01 -0.13 -0.04 0.89 0.79 3i03A1 CYS 86 H -0.46 0.71 -0.10 -0.55 8.50 8.11 3i03A1 CYS 86 HA -0.73 -0.01 0.39 -0.75 4.58 3.48 3i03A1 CYS 86 HB2 -1.03 0.05 0.10 -0.04 2.97 2.04 3i03A1 CYS 86 HB3 -0.30 0.15 0.16 -0.04 2.97 2.94 3i03A1 GLU 87 H -0.12 0.64 -0.26 -0.55 8.60 8.32 3i03A1 GLU 87 HA -0.04 -0.04 0.45 -0.75 4.29 3.91 3i03A1 GLU 87 HB2 -0.03 0.14 0.15 -0.04 2.09 2.32 3i03A1 GLU 87 HB3 -0.01 -0.06 0.05 -0.04 1.99 1.92 3i03A1 GLU 87 HG2 -0.05 0.19 0.07 -0.04 2.34 2.50 3i03A1 GLU 87 HG3 -0.02 -0.02 -0.01 -0.04 2.34 2.24 3i03A1 CYS 88 H 0.02 0.60 -0.17 -0.55 8.50 8.40 3i03A1 CYS 88 HA 0.08 -0.00 0.45 -0.75 4.58 4.35 3i03A1 CYS 88 HB2 0.26 0.17 0.15 -0.04 2.97 3.51 3i03A1 CYS 88 HB3 0.17 -0.03 -0.03 -0.04 2.97 3.04 3i03A1 ASP 89 H 0.13 0.59 -0.19 -0.55 8.40 8.38 3i03A1 ASP 89 HA 0.14 0.02 0.42 -0.75 4.63 4.45 3i03A1 ASP 89 HB2 0.14 0.12 0.12 -0.04 2.71 3.04 3i03A1 ASP 89 HB3 0.13 -0.10 -0.05 -0.04 2.70 2.64 3i03A1 LYS 90 H -0.01 0.72 -0.06 -0.55 8.42 8.51 3i03A1 LYS 90 HA -0.04 -0.03 0.42 -0.75 4.32 3.91 3i03A1 LYS 90 HB2 -0.04 -0.04 0.05 -0.04 1.87 1.79 3i03A1 LYS 90 HB3 -0.02 0.10 0.17 -0.04 1.79 2.01 3i03A1 LYS 90 HG2 -0.00 0.02 -0.25 -0.04 1.46 1.18 3i03A1 LYS 90 HG3 0.02 -0.09 0.02 -0.04 1.46 1.36 3i03A1 LYS 90 HD2 0.02 -0.03 -0.09 -0.04 1.69 1.55 3i03A1 LYS 90 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 3i03A1 LYS 90 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 3i03A1 LYS 90 HE3 0.02 -0.10 0.09 -0.04 2.99 2.96 3i03A1 ALA 91 H 0.00 0.68 -0.21 -0.55 8.40 8.32 3i03A1 ALA 91 HA -0.02 -0.02 0.42 -0.75 4.34 3.96 3i03A1 ALA 91 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 3i03A1 VAL 92 H -0.09 0.50 -0.21 -0.55 8.24 7.90 3i03A1 VAL 92 HA -0.14 0.02 0.41 -0.75 4.13 3.67 3i03A1 VAL 92 HB -0.45 0.07 0.10 -0.04 2.12 1.80 3i03A1 VAL 92 HG13 -0.59 0.03 -0.03 -0.04 0.97 0.34 3i03A1 VAL 92 HG23 -0.32 0.01 -0.15 -0.04 0.95 0.45 3i03A1 ALA 93 H -0.12 0.58 -0.21 -0.55 8.40 8.11 3i03A1 ALA 93 HA -0.17 -0.02 0.35 -0.75 4.34 3.74 3i03A1 ALA 93 HB3 -0.06 0.05 -0.06 -0.04 1.41 1.31 3i03A1 ILE 94 H -0.04 0.65 -0.08 -0.55 8.25 8.23 3i03A1 ILE 94 HA 0.00 0.03 0.45 -0.75 4.18 3.91 3i03A1 ILE 94 HB -0.02 0.13 0.20 -0.04 1.89 2.15 3i03A1 ILE 94 HG12 0.03 -0.02 0.07 -0.04 1.49 1.53 3i03A1 ILE 94 HG13 0.02 0.04 0.10 -0.04 1.21 1.33 3i03A1 ILE 94 HG23 -0.00 -0.02 -0.07 -0.04 0.93 0.80 3i03A1 ILE 94 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 3i03A1 CYS 95 H -0.06 0.65 -0.18 -0.55 8.50 8.35 3i03A1 CYS 95 HA -0.03 -0.03 0.26 -0.75 4.58 4.03 3i03A1 CYS 95 HB2 -0.04 0.10 0.14 -0.04 2.97 3.12 3i03A1 CYS 95 HB3 -0.09 0.09 0.18 -0.04 2.97 3.11 3i03A1 LEU 96 H -0.15 0.75 -0.14 -0.55 8.37 8.28 3i03A1 LEU 96 HA -0.12 -0.07 0.38 -0.75 4.35 3.78 3i03A1 LEU 96 HB2 -0.34 0.13 0.14 -0.04 1.64 1.53 3i03A1 LEU 96 HB3 -0.59 -0.08 -0.00 -0.04 1.64 0.92 3i03A1 LEU 96 HG -0.31 0.23 0.06 -0.04 1.64 1.57 3i03A1 LEU 96 HD13 -0.88 -0.03 -0.10 -0.04 0.93 -0.11 3i03A1 LEU 96 HD23 -0.36 -0.04 -0.02 -0.04 0.89 0.43 3i03A1 ARG 97 H -0.06 0.55 -0.24 -0.55 8.46 8.15 3i03A1 ARG 97 HA 0.01 -0.00 0.36 -0.75 4.34 3.96 3i03A1 ARG 97 HB2 0.01 -0.03 -0.12 -0.04 1.90 1.71 3i03A1 ARG 97 HB3 0.01 0.11 0.19 -0.04 1.80 2.07 3i03A1 ARG 97 HG2 0.02 -0.08 -0.32 -0.04 1.67 1.25 3i03A1 ARG 97 HG3 0.03 0.01 0.06 -0.04 1.67 1.73 3i03A1 ARG 97 HD2 0.04 -0.10 0.00 -0.04 3.22 3.12 3i03A1 ARG 97 HD3 0.06 0.32 0.10 -0.04 3.22 3.66 3i03A1 GLU 98 H -0.01 0.68 -0.07 -0.55 8.60 8.66 3i03A1 GLU 98 HA 0.01 0.00 0.31 -0.75 4.29 3.86 3i03A1 GLU 98 HB2 -0.01 0.11 0.11 -0.04 2.09 2.27 3i03A1 GLU 98 HB3 0.00 -0.09 0.07 -0.04 1.99 1.93 3i03A1 GLU 98 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 3i03A1 GLU 98 HG3 -0.00 0.20 0.07 -0.04 2.34 2.57 3i03A1 ASN 99 H 0.01 0.42 -0.69 -0.55 8.53 7.72 3i03A1 ASN 99 HA 0.03 0.14 0.88 -0.75 4.76 5.05 3i03A1 ASN 99 HB2 0.01 0.17 -0.02 -0.04 2.88 2.99 3i03A1 ASN 99 HB3 0.04 -0.27 0.05 -0.04 2.79 2.56 3i03A1 ASN 99 HD21 -0.01 -0.06 -0.10 -0.04 7.03 6.83 3i03A1 ASN 99 HD22 -0.02 0.44 -0.04 -0.04 7.74 8.08 3i03A1 LEU 100 H 0.04 0.65 -0.13 -0.55 8.37 8.38 3i03A1 LEU 100 HA 0.13 -0.02 0.46 -0.75 4.35 4.16 3i03A1 LEU 100 HB2 0.03 0.14 0.20 -0.04 1.64 1.97 3i03A1 LEU 100 HB3 0.02 -0.06 0.07 -0.04 1.64 1.64 3i03A1 LEU 100 HG 0.05 0.19 0.16 -0.04 1.64 2.00 3i03A1 LEU 100 HD13 0.01 0.01 0.14 -0.04 0.93 1.05 3i03A1 LEU 100 HD23 -0.03 -0.05 0.04 -0.04 0.89 0.81 3i03A1 GLY 101 H 0.05 0.19 -0.35 -0.55 8.43 7.77 3i03A1 GLY 101 HA2 0.05 0.06 0.26 -0.51 4.01 3.86 3i03A1 GLY 101 HA3 0.04 0.03 0.27 -0.51 4.01 3.84 3i03A1 THR 102 H 0.09 0.40 -0.35 -0.55 8.28 7.87 3i03A1 THR 102 HA 0.08 0.27 1.01 -0.75 4.39 4.99 3i03A1 THR 102 HB 0.07 -0.06 0.19 -0.04 4.32 4.48 3i03A1 THR 102 HG23 0.04 0.00 -0.11 -0.04 1.22 1.12 3i03A1 TYR 103 H 0.21 0.43 -0.10 -0.55 8.29 8.28 3i03A1 TYR 103 HA 0.13 -0.14 0.44 -0.75 4.56 4.24 3i03A1 TYR 103 HB2 0.02 0.03 0.19 -0.04 3.06 3.26 3i03A1 TYR 103 HB3 0.02 0.09 0.16 -0.04 2.98 3.22 3i03A1 TYR 103 HD2 -0.06 -0.03 -0.20 -0.04 7.15 6.82 3i03A1 TYR 103 HE2 -0.46 0.03 -0.10 -0.04 6.85 6.29 3i03A1 ASN 104 H -0.07 0.10 0.20 -0.55 8.53 8.21 3i03A1 ASN 104 HA 0.00 0.23 1.01 -0.75 4.76 5.24 3i03A1 ASN 104 HB2 -0.03 0.23 0.01 -0.04 2.88 3.04 3i03A1 ASN 104 HB3 -0.31 -0.10 0.18 -0.04 2.79 2.51 3i03A1 ASN 104 HD21 -0.19 0.01 0.02 -0.04 7.03 6.83 3i03A1 ASN 104 HD22 -0.15 0.07 0.02 -0.04 7.74 7.63 3i03A1 LYS 105 H 0.04 0.28 0.11 -0.55 8.42 8.30 3i03A1 LYS 105 HA 0.07 0.11 0.32 -0.75 4.32 4.06 3i03A1 LYS 105 HB2 0.03 0.01 0.11 -0.04 1.87 1.98 3i03A1 LYS 105 HB3 0.04 0.03 0.03 -0.04 1.79 1.85 3i03A1 LYS 105 HG2 0.21 0.03 0.03 -0.04 1.46 1.69 3i03A1 LYS 105 HG3 0.20 0.03 0.04 -0.04 1.46 1.68 3i03A1 LYS 105 HD2 0.06 -0.00 0.00 -0.04 1.69 1.71 3i03A1 LYS 105 HD3 0.06 0.02 0.00 -0.04 1.68 1.72 3i03A1 LYS 105 HE2 0.04 0.02 0.01 -0.04 2.99 3.01 3i03A1 LYS 105 HE3 0.06 0.01 0.03 -0.04 2.99 3.04 3i03A1 LYS 106 H -0.22 0.08 -0.37 -0.55 8.42 7.35 3i03A1 LYS 106 HA -0.11 0.10 0.40 -0.75 4.32 3.96 3i03A1 LYS 106 HB2 -0.17 0.04 0.09 -0.04 1.87 1.79 3i03A1 LYS 106 HB3 -0.21 -0.02 0.07 -0.04 1.79 1.59 3i03A1 LYS 106 HG2 -0.82 -0.05 -0.04 -0.04 1.46 0.51 3i03A1 LYS 106 HG3 -0.89 0.04 -0.35 -0.04 1.46 0.21 3i03A1 LYS 106 HD2 -0.44 0.02 -0.03 -0.04 1.69 1.20 3i03A1 LYS 106 HD3 -0.20 0.01 -0.02 -0.04 1.68 1.43 3i03A1 LYS 106 HE2 -0.16 -0.01 0.01 -0.04 2.99 2.79 3i03A1 LYS 106 HE3 -0.28 -0.01 0.00 -0.04 2.99 2.67 3i03A1 TYR 107 H -0.42 0.56 -0.24 -0.55 8.29 7.64 3i03A1 TYR 107 HA -0.18 0.17 0.76 -0.75 4.56 4.56 3i03A1 TYR 107 HB2 -1.41 0.14 0.11 -0.04 3.06 1.86 3i03A1 TYR 107 HB3 -0.90 -0.19 0.24 -0.04 2.98 2.09 3i03A1 TYR 107 HD2 -0.18 0.01 0.02 -0.04 7.15 6.96 3i03A1 TYR 107 HE2 -0.06 0.05 -0.02 -0.04 6.85 6.77 3i03A1 ARG 108 H -0.22 0.45 -0.32 -0.55 8.46 7.82 3i03A1 ARG 108 HA -0.14 0.02 0.23 -0.75 4.34 3.70 3i03A1 ARG 108 HB2 -0.24 0.21 0.16 -0.04 1.90 1.99 3i03A1 ARG 108 HB3 -1.09 0.02 -0.14 -0.04 1.80 0.55 3i03A1 ARG 108 HG2 0.09 0.06 0.07 -0.04 1.67 1.85 3i03A1 ARG 108 HG3 0.03 -0.12 0.12 -0.04 1.67 1.66 3i03A1 ARG 108 HD2 -0.03 -0.05 0.00 -0.04 3.22 3.10 3i03A1 ARG 108 HD3 -0.23 0.18 0.01 -0.04 3.22 3.14 3i03A1 TYR 109 H -0.05 0.10 -0.35 -0.55 8.29 7.43 3i03A1 TYR 109 HA 0.07 0.29 0.66 -0.75 4.56 4.82 3i03A1 TYR 109 HB2 0.03 -0.06 0.07 -0.04 3.06 3.06 3i03A1 TYR 109 HB3 0.04 0.00 0.12 -0.04 2.98 3.10 3i03A1 TYR 109 HD2 0.04 0.02 -0.04 -0.04 7.15 7.13 3i03A1 TYR 109 HE2 0.04 -0.03 -0.06 -0.04 6.85 6.77 3i03A1 HIS 110 H 0.10 0.42 -0.25 -0.55 8.41 8.14 3i03A1 HIS 110 HA 0.06 -0.04 0.38 -0.75 4.63 4.28 3i03A1 HIS 110 HB2 -0.02 -0.10 0.26 -0.04 3.26 3.36 3i03A1 HIS 110 HB3 -0.02 0.28 0.08 -0.04 3.20 3.50 3i03A1 HIS 110 HD2 0.18 0.00 0.02 -0.04 6.97 7.14 3i03A1 HIS 110 HE1 0.05 0.03 -0.26 -0.04 7.75 7.52 3i03A1 LEU 111 H -0.40 0.07 0.14 -0.55 8.37 7.63 3i03A1 LEU 111 HA 0.01 0.11 0.55 -0.75 4.35 4.26 3i03A1 LEU 111 HB2 0.11 -0.04 0.21 -0.04 1.64 1.87 3i03A1 LEU 111 HB3 0.21 -0.02 0.07 -0.04 1.64 1.86 3i03A1 LEU 111 HG -0.01 -0.00 0.11 -0.04 1.64 1.69 3i03A1 LEU 111 HD13 0.14 -0.01 0.03 -0.04 0.93 1.04 3i03A1 LEU 111 HD23 0.05 0.04 0.00 -0.04 0.89 0.94 3i03A1 LYS 112 H 0.04 0.29 0.22 -0.55 8.42 8.41 3i03A1 LYS 112 HA 0.16 0.02 0.10 -0.75 4.32 3.84 3i03A1 LYS 112 HB2 0.04 -0.06 0.06 -0.04 1.87 1.86 3i03A1 LYS 112 HB3 0.05 0.01 -0.04 -0.04 1.79 1.77 3i03A1 LYS 112 HG2 0.13 0.04 -0.07 -0.04 1.46 1.51 3i03A1 LYS 112 HG3 0.12 0.23 -0.01 -0.04 1.46 1.77 3i03A1 LYS 112 HD2 0.07 -0.16 -0.08 -0.04 1.69 1.48 3i03A1 LYS 112 HD3 0.07 0.08 -0.21 -0.04 1.68 1.58 3i03A1 LYS 112 HE2 0.11 0.09 -0.10 -0.04 2.99 3.06 3i03A1 LYS 112 HE3 0.09 -0.18 -0.16 -0.04 2.99 2.71 3i03A1 PRO 113 HA -0.16 0.11 0.50 -0.51 4.44 4.38 3i03A1 PRO 113 HB2 -0.83 0.01 -0.07 -0.04 2.28 1.35 3i03A1 PRO 113 HB3 -0.35 0.01 0.06 -0.04 2.02 1.70 3i03A1 PRO 113 HG2 -0.19 0.01 -0.00 -0.04 2.03 1.81 3i03A1 PRO 113 HG3 -0.13 0.04 0.01 -0.04 2.03 1.90 3i03A1 PRO 113 HD2 -0.08 -0.02 -0.13 -0.04 3.68 3.40 3i03A1 PRO 113 HD3 -0.05 0.13 0.02 -0.04 3.65 3.70 3i03A1 PHE 114 H -0.07 0.50 -0.30 -0.55 8.34 7.92 3i03A1 PHE 114 HA 0.01 0.16 0.77 -0.75 4.62 4.81 3i03A1 PHE 114 HB2 -0.04 0.08 0.05 -0.04 3.15 3.19 3i03A1 PHE 114 HB3 0.01 -0.06 0.12 -0.04 3.06 3.09 3i03A1 PHE 114 HD2 -0.05 0.05 0.00 -0.04 7.28 7.24 3i03A1 PHE 114 HE2 -0.02 -0.02 -0.03 -0.04 7.38 7.27 3i03A1 PHE 114 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 3i03A1 CYS 115 H 0.09 0.34 -0.45 -0.55 8.50 7.93 3i03A1 CYS 115 HA 0.16 -0.05 0.46 -0.75 4.58 4.39 3i03A1 CYS 115 HB2 0.07 0.20 0.06 -0.04 2.97 3.26 3i03A1 CYS 115 HB3 0.07 -0.02 -0.04 -0.04 2.97 2.93 3i03A1 LYS 116 H 0.06 0.06 0.17 -0.55 8.42 8.15 3i03A1 LYS 116 HA 0.05 0.08 0.60 -0.75 4.32 4.30 3i03A1 LYS 116 HB2 0.03 -0.06 0.09 -0.04 1.87 1.88 3i03A1 LYS 116 HB3 0.03 0.01 0.10 -0.04 1.79 1.89 3i03A1 LYS 116 HG2 0.05 0.04 0.03 -0.04 1.46 1.54 3i03A1 LYS 116 HG3 0.05 0.00 0.11 -0.04 1.46 1.58 3i03A1 LYS 116 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 3i03A1 LYS 116 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 3i03A1 LYS 116 HE2 0.03 0.03 0.02 -0.04 2.99 3.02 3i03A1 LYS 116 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 3i03A1 LYS 117 H 0.03 0.08 0.14 -0.55 8.42 8.12 3i03A1 LYS 117 HA 0.03 0.09 0.37 -0.75 4.32 4.06 3i03A1 LYS 117 HB2 0.02 0.02 0.12 -0.04 1.87 1.98 3i03A1 LYS 117 HB3 0.02 -0.06 0.10 -0.04 1.79 1.81 3i03A1 LYS 117 HG2 0.02 -0.07 -0.05 -0.04 1.46 1.32 3i03A1 LYS 117 HG3 0.03 0.28 -0.31 -0.04 1.46 1.42 3i03A1 LYS 117 HD2 0.01 -0.02 0.06 -0.04 1.69 1.70 3i03A1 LYS 117 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 3i03A1 LYS 117 HE2 0.01 -0.06 -0.02 -0.04 2.99 2.88 3i03A1 LYS 117 HE3 0.01 0.16 -0.03 -0.04 2.99 3.09 3i03A1 ALA 118 H 0.04 0.19 0.06 -0.55 8.40 8.14 3i03A1 ALA 118 HA 0.15 -0.01 0.37 -0.75 4.34 4.09 3i03A1 ALA 118 HB3 0.07 0.01 -0.21 -0.04 1.41 1.24 3i03A1 ASP 119 H 0.16 0.04 0.07 -0.55 8.40 8.13 3i03A1 ASP 119 HA 0.05 0.07 0.52 -0.75 4.63 4.51 3i03A1 ASP 119 HB2 0.17 -0.05 0.01 -0.04 2.71 2.80 3i03A1 ASP 119 HB3 0.07 0.11 0.05 -0.04 2.70 2.89 3i03A1 PRO 120 HA -0.00 0.03 0.46 -0.51 4.44 4.42 3i03A1 PRO 120 HB2 0.02 0.07 -0.05 -0.04 2.28 2.28 3i03A1 PRO 120 HB3 0.01 0.01 0.07 -0.04 2.02 2.06 3i03A1 PRO 120 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 3i03A1 PRO 120 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 3i03A1 PRO 120 HD2 0.03 0.07 0.18 -0.04 3.68 3.91 3i03A1 PRO 120 HD3 0.03 0.13 0.19 -0.04 3.65 3.95 3i03A1 CYS 121 H -0.02 0.07 0.03 -0.55 8.50 8.04 3i03A1 CYS 121 HA 0.03 0.14 0.23 -0.75 4.58 4.23 3i03A1 CYS 121 HB2 -0.02 0.00 0.08 -0.04 2.97 2.99 3i03A1 CYS 121 HB3 -0.02 0.02 0.06 -0.04 2.97 2.99