============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 6 0.840 -2.910 2.921 10.220 -99.200 -91.000 TYR 7 0.840 2.797 8.664 7.131 -99.200 -91.000 TRP 22 1.040 8.908 11.135 5.672 -99.200 -91.000 TRP6 22 1.020 6.743 10.562 4.869 -99.200 -91.000 HIS 26 0.900 12.062 -2.808 16.091 -99.200 -91.000 TYR 30 0.840 10.449 6.370 14.139 -99.200 -91.000 PHE 35 1.000 19.271 11.332 14.069 -99.200 -91.000 HIS 39 0.900 23.349 8.086 12.310 -99.200 -91.000 PHE 58 1.000 17.647 1.980 15.824 -99.200 -91.000 HIS 63 0.900 21.433 2.638 16.190 -99.200 -91.000 TYR 74 0.840 14.246 13.347 14.944 -99.200 -91.000 TYR 75 0.840 4.816 7.341 16.142 -99.200 -91.000 HIS 80 0.900 -2.757 0.561 4.620 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iccA1 ASP 1 HA 0.11 -0.02 0.21 -0.75 4.63 4.17 1iccA1 ASP 1 HB2 0.03 -0.03 0.11 -0.04 2.71 2.78 1iccA1 ASP 1 HB3 0.06 0.02 0.01 -0.04 2.70 2.75 1iccA1 PRO 2 HA -0.03 0.08 0.38 -0.51 4.44 4.35 1iccA1 PRO 2 HB2 -0.02 -0.01 0.07 -0.04 2.28 2.27 1iccA1 PRO 2 HB3 -0.02 0.01 0.06 -0.04 2.02 2.03 1iccA1 PRO 2 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 1iccA1 PRO 2 HG3 -0.00 0.01 0.10 -0.04 2.03 2.10 1iccA1 PRO 2 HD2 -0.01 0.12 0.13 -0.04 3.68 3.88 1iccA1 PRO 2 HD3 0.01 0.11 0.20 -0.04 3.65 3.93 1iccA1 ALA 3 H -0.05 0.16 -0.11 -0.55 8.40 7.86 1iccA1 ALA 3 HA -0.07 0.07 0.44 -0.75 4.34 4.02 1iccA1 ALA 3 HB3 -0.04 -0.00 0.07 -0.04 1.41 1.39 1iccA1 VAL 4 H -0.14 0.30 -0.67 -0.55 8.24 7.18 1iccA1 VAL 4 HA -0.26 0.11 1.04 -0.75 4.13 4.28 1iccA1 VAL 4 HB -0.34 0.27 0.11 -0.04 2.12 2.12 1iccA1 VAL 4 HG13 -0.78 -0.06 -0.29 -0.04 0.97 -0.19 1iccA1 VAL 4 HG23 -0.11 -0.04 -0.18 -0.04 0.95 0.58 1iccA1 THR 5 H -0.34 0.18 0.21 -0.55 8.28 7.78 1iccA1 THR 5 HA -0.27 0.09 0.67 -0.75 4.39 4.13 1iccA1 THR 5 HB -0.37 0.07 0.21 -0.04 4.32 4.19 1iccA1 THR 5 HG23 -0.48 0.00 -0.03 -0.04 1.22 0.68 1iccA1 TYR 6 H -0.13 0.14 0.19 -0.55 8.29 7.94 1iccA1 TYR 6 HA -0.16 0.36 1.05 -0.75 4.56 5.05 1iccA1 TYR 6 HB2 -0.05 -0.05 0.05 -0.04 3.06 2.97 1iccA1 TYR 6 HB3 -0.01 -0.12 -0.06 -0.04 2.98 2.75 1iccA1 TYR 6 HD2 -0.09 0.04 -0.23 -0.04 7.15 6.83 1iccA1 TYR 6 HE2 -0.08 0.01 -0.05 -0.04 6.85 6.69 1iccA1 TYR 7 H 0.25 0.61 0.27 -0.55 8.29 8.86 1iccA1 TYR 7 HA 0.15 0.16 0.92 -0.75 4.56 5.04 1iccA1 TYR 7 HB2 0.07 -0.01 -0.10 -0.04 3.06 2.97 1iccA1 TYR 7 HB3 0.20 0.01 -0.11 -0.04 2.98 3.03 1iccA1 TYR 7 HD2 0.04 -0.04 -0.21 -0.04 7.15 6.91 1iccA1 TYR 7 HE2 -0.14 0.07 -0.32 -0.04 6.85 6.42 1iccA1 ARG 8 H 0.21 0.21 0.14 -0.55 8.46 8.46 1iccA1 ARG 8 HA 0.14 0.10 0.74 -0.75 4.34 4.56 1iccA1 ARG 8 HB2 0.07 0.02 0.15 -0.04 1.90 2.09 1iccA1 ARG 8 HB3 0.02 -0.06 0.10 -0.04 1.80 1.82 1iccA1 ARG 8 HG2 -0.23 0.01 0.05 -0.04 1.67 1.46 1iccA1 ARG 8 HG3 -0.06 0.02 0.02 -0.04 1.67 1.61 1iccA1 ARG 8 HD2 -0.05 0.02 0.02 -0.04 3.22 3.17 1iccA1 ARG 8 HD3 -0.12 0.02 0.02 -0.04 3.22 3.10 1iccA1 LEU 9 H 0.09 0.23 0.19 -0.55 8.37 8.34 1iccA1 LEU 9 HA 0.12 0.09 0.39 -0.75 4.35 4.20 1iccA1 LEU 9 HB2 0.06 0.02 0.15 -0.04 1.64 1.83 1iccA1 LEU 9 HB3 0.06 0.08 0.09 -0.04 1.64 1.83 1iccA1 LEU 9 HG 0.09 -0.02 0.09 -0.04 1.64 1.76 1iccA1 LEU 9 HD13 0.05 0.03 0.06 -0.04 0.93 1.03 1iccA1 LEU 9 HD23 0.09 -0.00 -0.04 -0.04 0.89 0.90 1iccA1 GLU 10 H 0.05 0.02 -0.30 -0.55 8.60 7.83 1iccA1 GLU 10 HA 0.02 0.16 0.31 -0.75 4.29 4.03 1iccA1 GLU 10 HB2 0.01 0.08 0.05 -0.04 2.09 2.19 1iccA1 GLU 10 HB3 0.01 -0.02 0.05 -0.04 1.99 2.00 1iccA1 GLU 10 HG2 0.01 -0.11 -0.03 -0.04 2.34 2.17 1iccA1 GLU 10 HG3 0.02 0.08 -0.38 -0.04 2.34 2.02 1iccA1 GLU 11 H 0.10 0.19 -0.39 -0.55 8.60 7.95 1iccA1 GLU 11 HA 0.01 0.15 0.68 -0.75 4.29 4.38 1iccA1 GLU 11 HB2 0.24 0.05 0.13 -0.04 2.09 2.48 1iccA1 GLU 11 HB3 0.20 0.04 -0.04 -0.04 1.99 2.14 1iccA1 GLU 11 HG2 0.09 -0.10 -0.00 -0.04 2.34 2.29 1iccA1 GLU 11 HG3 0.16 0.02 0.04 -0.04 2.34 2.51 1iccA1 VAL 12 H 0.17 0.32 -0.09 -0.55 8.24 8.09 1iccA1 VAL 12 HA 0.28 0.01 0.30 -0.75 4.13 3.96 1iccA1 VAL 12 HB 0.13 0.11 0.07 -0.04 2.12 2.39 1iccA1 VAL 12 HG13 0.22 -0.01 -0.34 -0.04 0.97 0.79 1iccA1 VAL 12 HG23 0.25 0.03 -0.18 -0.04 0.95 1.00 1iccA1 ALA 13 H 0.04 0.51 -0.19 -0.55 8.40 8.22 1iccA1 ALA 13 HA 0.00 0.17 0.42 -0.75 4.34 4.17 1iccA1 ALA 13 HB3 0.00 0.00 0.06 -0.04 1.41 1.43 1iccA1 LYS 14 H -0.10 0.34 -0.67 -0.55 8.42 7.43 1iccA1 LYS 14 HA -0.09 0.08 0.56 -0.75 4.32 4.12 1iccA1 LYS 14 HB2 -0.17 0.16 0.08 -0.04 1.87 1.90 1iccA1 LYS 14 HB3 -0.13 -0.09 0.10 -0.04 1.79 1.63 1iccA1 LYS 14 HG2 -0.06 -0.04 -0.01 -0.04 1.46 1.31 1iccA1 LYS 14 HG3 -0.05 0.20 0.05 -0.04 1.46 1.62 1iccA1 LYS 14 HD2 -0.07 -0.02 0.05 -0.04 1.69 1.62 1iccA1 LYS 14 HD3 -0.05 -0.05 0.02 -0.04 1.68 1.55 1iccA1 LYS 14 HE2 -0.02 -0.04 -0.00 -0.04 2.99 2.88 1iccA1 LYS 14 HE3 -0.02 0.17 -0.02 -0.04 2.99 3.08 1iccA1 ARG 15 H -0.26 0.60 -0.25 -0.55 8.46 8.00 1iccA1 ARG 15 HA -0.35 0.10 0.77 -0.75 4.34 4.10 1iccA1 ARG 15 HB2 -0.63 0.12 0.23 -0.04 1.90 1.58 1iccA1 ARG 15 HB3 -0.63 -0.19 -0.01 -0.04 1.80 0.93 1iccA1 ARG 15 HG2 -3.25 -0.07 -0.09 -0.04 1.67 -1.78 1iccA1 ARG 15 HG3 -0.92 0.00 -0.07 -0.04 1.67 0.64 1iccA1 ARG 15 HD2 -0.58 -0.07 -0.40 -0.04 3.22 2.13 1iccA1 ARG 15 HD3 -1.12 0.14 -0.05 -0.04 3.22 2.16 1iccA1 ASN 16 H -0.12 0.27 -0.19 -0.55 8.53 7.95 1iccA1 ASN 16 HA -0.04 0.12 0.81 -0.75 4.76 4.89 1iccA1 ASN 16 HB2 -0.03 0.06 0.08 -0.04 2.88 2.95 1iccA1 ASN 16 HB3 -0.04 0.17 -0.23 -0.04 2.79 2.65 1iccA1 ASN 16 HD21 -0.03 -0.09 -0.01 -0.04 7.03 6.85 1iccA1 ASN 16 HD22 -0.02 0.04 0.02 -0.04 7.74 7.73 1iccA1 THR 17 H -0.08 0.30 0.06 -0.55 8.28 8.01 1iccA1 THR 17 HA -0.03 0.29 0.97 -0.75 4.39 4.87 1iccA1 THR 17 HB -0.03 -0.05 0.15 -0.04 4.32 4.35 1iccA1 THR 17 HG23 -0.05 0.04 -0.11 -0.04 1.22 1.06 1iccA1 SER 18 H -0.02 0.17 0.10 -0.55 8.46 8.16 1iccA1 SER 18 HA -0.01 0.10 0.27 -0.75 4.49 4.10 1iccA1 SER 18 HB2 -0.01 0.05 0.04 -0.04 3.95 3.99 1iccA1 SER 18 HB3 -0.01 0.01 0.09 -0.04 3.93 3.98 1iccA1 GLU 19 H -0.03 0.01 -0.35 -0.55 8.60 7.68 1iccA1 GLU 19 HA -0.01 0.09 0.42 -0.75 4.29 4.04 1iccA1 GLU 19 HB2 -0.04 -0.02 0.02 -0.04 2.09 2.01 1iccA1 GLU 19 HB3 -0.02 0.03 -0.03 -0.04 1.99 1.93 1iccA1 GLU 19 HG2 -0.02 -0.07 -0.00 -0.04 2.34 2.22 1iccA1 GLU 19 HG3 -0.02 0.02 0.00 -0.04 2.34 2.30 1iccA1 GLU 20 H -0.06 0.24 -0.30 -0.55 8.60 7.93 1iccA1 GLU 20 HA 0.01 0.05 0.52 -0.75 4.29 4.12 1iccA1 GLU 20 HB2 -0.06 0.10 -0.08 -0.04 2.09 2.01 1iccA1 GLU 20 HB3 -0.18 -0.05 0.04 -0.04 1.99 1.76 1iccA1 GLU 20 HG2 -0.62 -0.04 -0.22 -0.04 2.34 1.43 1iccA1 GLU 20 HG3 0.01 -0.02 -0.04 -0.04 2.34 2.26 1iccA1 THR 21 H 0.07 0.09 0.04 -0.55 8.28 7.93 1iccA1 THR 21 HA -0.03 0.34 0.87 -0.75 4.39 4.81 1iccA1 THR 21 HB 0.05 -0.12 -0.09 -0.04 4.32 4.12 1iccA1 THR 21 HG23 0.05 -0.01 -0.23 -0.04 1.22 0.99 1iccA1 TRP 22 H 0.09 0.68 0.35 -0.55 7.97 8.54 1iccA1 TRP 22 HA -0.02 0.26 1.22 -0.75 4.62 5.32 1iccA1 TRP 22 HB2 -0.07 0.11 0.11 -0.04 3.23 3.35 1iccA1 TRP 22 HB3 -0.09 -0.08 0.04 -0.04 3.23 3.06 1iccA1 TRP 22 HD1 -0.04 0.02 -0.30 -0.04 7.22 6.85 1iccA1 TRP 22 HE1 -0.06 0.00 -0.07 -0.04 10.20 10.03 1iccA1 TRP 22 HE3 -0.22 -0.05 -0.11 -0.04 7.59 7.18 1iccA1 TRP 22 HZ2 -0.07 0.01 -0.07 -0.04 7.44 7.27 1iccA1 TRP 22 HZ3 -0.26 -0.08 -0.21 -0.04 7.13 6.53 1iccA1 TRP 22 HH2 -0.04 -0.00 -0.10 -0.04 7.19 7.01 1iccA1 MET 23 H 0.17 0.38 0.37 -0.55 8.47 8.85 1iccA1 MET 23 HA 0.10 0.17 0.72 -0.75 4.52 4.75 1iccA1 MET 23 HB2 0.06 0.08 -0.29 -0.04 2.15 1.97 1iccA1 MET 23 HB3 0.05 -0.06 -0.06 -0.04 2.03 1.92 1iccA1 MET 23 HG2 -0.01 -0.07 -0.13 -0.04 2.63 2.38 1iccA1 MET 23 HG3 0.03 0.25 0.14 -0.04 2.56 2.93 1iccA1 MET 23 HE3 0.01 0.02 -0.16 -0.04 2.10 1.94 1iccA1 VAL 24 H 0.06 0.60 0.18 -0.55 8.24 8.53 1iccA1 VAL 24 HA 0.11 0.45 1.03 -0.75 4.13 4.96 1iccA1 VAL 24 HB 0.05 -0.05 -0.03 -0.04 2.12 2.05 1iccA1 VAL 24 HG13 0.05 -0.03 -0.23 -0.04 0.97 0.72 1iccA1 VAL 24 HG23 0.08 0.01 -0.28 -0.04 0.95 0.72 1iccA1 ILE 25 H 0.17 0.87 0.27 -0.55 8.25 9.00 1iccA1 ILE 25 HA -0.17 -0.05 0.77 -0.75 4.18 3.98 1iccA1 ILE 25 HB -0.14 0.09 0.04 -0.04 1.89 1.84 1iccA1 ILE 25 HG12 -0.17 -0.04 -0.61 -0.04 1.49 0.63 1iccA1 ILE 25 HG13 -0.67 0.07 -0.17 -0.04 1.21 0.40 1iccA1 ILE 25 HG23 -0.49 0.01 -0.12 -0.04 0.93 0.29 1iccA1 ILE 25 HD13 -0.42 -0.01 -0.15 -0.04 0.88 0.25 1iccA1 HIS 26 H -0.31 0.07 0.14 -0.55 8.41 7.76 1iccA1 HIS 26 HA 0.01 0.02 0.36 -0.75 4.63 4.26 1iccA1 HIS 26 HB2 -0.02 0.12 -0.09 -0.04 3.26 3.23 1iccA1 HIS 26 HB3 -0.00 0.06 0.19 -0.04 3.20 3.41 1iccA1 HIS 26 HD2 -0.07 0.03 -0.09 -0.04 6.97 6.80 1iccA1 HIS 26 HE1 0.05 0.03 -0.00 -0.04 7.75 7.78 1iccA1 GLY 27 H 0.04 -0.00 -0.15 -0.55 8.43 7.77 1iccA1 GLY 27 HA2 0.07 -0.03 0.30 -0.51 4.01 3.84 1iccA1 GLY 27 HA3 0.07 0.14 0.37 -0.51 4.01 4.08 1iccA1 ARG 28 H 0.10 0.40 -0.42 -0.55 8.46 7.99 1iccA1 ARG 28 HA 0.04 0.16 1.13 -0.75 4.34 4.92 1iccA1 ARG 28 HB2 0.07 0.08 0.08 -0.04 1.90 2.09 1iccA1 ARG 28 HB3 -0.26 0.03 0.09 -0.04 1.80 1.62 1iccA1 ARG 28 HG2 0.01 0.02 -0.02 -0.04 1.67 1.63 1iccA1 ARG 28 HG3 -0.01 0.10 -0.17 -0.04 1.67 1.55 1iccA1 ARG 28 HD2 -0.23 -0.02 -0.02 -0.04 3.22 2.92 1iccA1 ARG 28 HD3 -0.93 -0.00 -0.02 -0.04 3.22 2.22 1iccA1 VAL 29 H -0.11 0.84 0.36 -0.55 8.24 8.78 1iccA1 VAL 29 HA -0.07 0.18 0.80 -0.75 4.13 4.29 1iccA1 VAL 29 HB -0.32 -0.01 -0.10 -0.04 2.12 1.66 1iccA1 VAL 29 HG13 -0.63 -0.01 -0.24 -0.04 0.97 0.05 1iccA1 VAL 29 HG23 0.04 -0.02 -0.35 -0.04 0.95 0.58 1iccA1 TYR 30 H 0.01 0.46 0.36 -0.55 8.29 8.57 1iccA1 TYR 30 HA -0.10 0.37 1.08 -0.75 4.56 5.15 1iccA1 TYR 30 HB2 -0.07 -0.02 0.07 -0.04 3.06 3.00 1iccA1 TYR 30 HB3 -0.03 0.03 -0.17 -0.04 2.98 2.77 1iccA1 TYR 30 HD2 -0.01 0.07 -0.27 -0.04 7.15 6.89 1iccA1 TYR 30 HE2 -0.08 0.07 -0.15 -0.04 6.85 6.65 1iccA1 ASP 31 H -0.07 0.70 0.26 -0.55 8.40 8.74 1iccA1 ASP 31 HA 0.13 0.12 0.82 -0.75 4.63 4.94 1iccA1 ASP 31 HB2 -0.32 0.01 0.11 -0.04 2.71 2.47 1iccA1 ASP 31 HB3 0.02 0.08 0.28 -0.04 2.70 3.05 1iccA1 LEU 32 H 0.13 0.48 0.22 -0.55 8.37 8.65 1iccA1 LEU 32 HA -0.31 0.15 0.72 -0.75 4.35 4.17 1iccA1 LEU 32 HB2 0.04 0.07 -0.06 -0.04 1.64 1.65 1iccA1 LEU 32 HB3 0.06 -0.08 0.05 -0.04 1.64 1.63 1iccA1 LEU 32 HG 0.03 0.08 -0.23 -0.04 1.64 1.47 1iccA1 LEU 32 HD13 -0.02 0.00 -0.15 -0.04 0.93 0.72 1iccA1 LEU 32 HD23 -0.35 0.02 -0.17 -0.04 0.89 0.34 1iccA1 THR 33 H 0.12 0.18 -0.25 -0.55 8.28 7.79 1iccA1 THR 33 HA 0.05 0.06 0.28 -0.75 4.39 4.02 1iccA1 THR 33 HB 0.09 0.00 0.07 -0.04 4.32 4.45 1iccA1 THR 33 HG23 0.04 0.08 -0.11 -0.04 1.22 1.19 1iccA1 ARG 34 H 0.07 0.15 -0.19 -0.55 8.46 7.94 1iccA1 ARG 34 HA 0.05 0.14 0.59 -0.75 4.34 4.37 1iccA1 ARG 34 HB2 0.19 0.04 0.02 -0.04 1.90 2.11 1iccA1 ARG 34 HB3 0.13 0.01 0.06 -0.04 1.80 1.97 1iccA1 ARG 34 HG2 0.07 0.02 -0.00 -0.04 1.67 1.72 1iccA1 ARG 34 HG3 0.09 -0.05 -0.02 -0.04 1.67 1.65 1iccA1 ARG 34 HD2 0.14 0.04 0.01 -0.04 3.22 3.37 1iccA1 ARG 34 HD3 0.10 -0.00 0.00 -0.04 3.22 3.28 1iccA1 PHE 35 H -0.03 0.24 -0.44 -0.55 8.34 7.55 1iccA1 PHE 35 HA -0.05 0.10 0.41 -0.75 4.62 4.33 1iccA1 PHE 35 HB2 -1.12 0.02 0.00 -0.04 3.15 2.00 1iccA1 PHE 35 HB3 -0.43 0.08 0.06 -0.04 3.06 2.73 1iccA1 PHE 35 HD2 -0.05 0.02 -0.11 -0.04 7.28 7.10 1iccA1 PHE 35 HE2 -0.02 0.01 -0.12 -0.04 7.38 7.21 1iccA1 PHE 35 HZ 0.25 -0.04 -0.06 -0.04 7.32 7.43 1iccA1 LEU 36 H -0.04 0.41 -0.23 -0.55 8.37 7.96 1iccA1 LEU 36 HA -0.20 0.01 0.16 -0.75 4.35 3.57 1iccA1 LEU 36 HB2 -0.04 0.04 0.08 -0.04 1.64 1.69 1iccA1 LEU 36 HB3 -0.05 -0.08 -0.01 -0.04 1.64 1.46 1iccA1 LEU 36 HG -0.00 0.18 0.03 -0.04 1.64 1.81 1iccA1 LEU 36 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1iccA1 LEU 36 HD23 0.00 -0.02 -0.10 -0.04 0.89 0.73 1iccA1 SER 37 H -0.08 0.19 -0.25 -0.55 8.46 7.78 1iccA1 SER 37 HA -0.07 -0.01 0.28 -0.75 4.49 3.94 1iccA1 SER 37 HB2 -0.03 0.08 -0.04 -0.04 3.95 3.92 1iccA1 SER 37 HB3 -0.03 -0.02 0.05 -0.04 3.93 3.89 1iccA1 GLU 38 H -0.25 0.45 -0.39 -0.55 8.60 7.85 1iccA1 GLU 38 HA -0.08 0.16 0.78 -0.75 4.29 4.39 1iccA1 GLU 38 HB2 -0.05 0.07 0.03 -0.04 2.09 2.11 1iccA1 GLU 38 HB3 0.04 -0.05 0.12 -0.04 1.99 2.06 1iccA1 GLU 38 HG2 0.00 0.02 -0.07 -0.04 2.34 2.25 1iccA1 GLU 38 HG3 0.08 -0.01 -0.03 -0.04 2.34 2.34 1iccA1 HIS 39 H -0.35 0.43 -0.21 -0.55 8.41 7.74 1iccA1 HIS 39 HA -0.29 0.10 0.46 -0.75 4.63 4.14 1iccA1 HIS 39 HB2 -0.84 0.04 -0.03 -0.04 3.26 2.39 1iccA1 HIS 39 HB3 -0.26 0.09 0.02 -0.04 3.20 3.00 1iccA1 HIS 39 HD2 0.38 0.06 -0.02 -0.04 6.97 7.35 1iccA1 HIS 39 HE1 0.10 0.03 -0.18 -0.04 7.75 7.66 1iccA1 PRO 40 HA -0.13 0.10 0.34 -0.51 4.44 4.25 1iccA1 PRO 40 HB2 -0.09 -0.01 0.03 -0.04 2.28 2.16 1iccA1 PRO 40 HB3 -0.06 0.02 0.09 -0.04 2.02 2.03 1iccA1 PRO 40 HG2 0.06 -0.02 0.08 -0.04 2.03 2.11 1iccA1 PRO 40 HG3 0.01 0.10 0.10 -0.04 2.03 2.21 1iccA1 PRO 40 HD2 0.14 0.01 0.18 -0.04 3.68 3.98 1iccA1 PRO 40 HD3 0.15 0.32 0.36 -0.04 3.65 4.44 1iccA1 GLY 41 H -1.20 0.09 -0.31 -0.55 8.43 6.45 1iccA1 GLY 41 HA2 -0.19 0.11 0.52 -0.51 4.01 3.94 1iccA1 GLY 41 HA3 -0.31 -0.01 0.24 -0.51 4.01 3.41 1iccA1 GLY 42 H -0.32 0.59 -0.47 -0.55 8.43 7.68 1iccA1 GLY 42 HA2 -0.05 0.11 0.28 -0.51 4.01 3.84 1iccA1 GLY 42 HA3 -0.02 0.05 0.50 -0.51 4.01 4.04 1iccA1 GLU 43 H 0.01 0.13 0.13 -0.55 8.60 8.33 1iccA1 GLU 43 HA 0.04 0.22 0.58 -0.75 4.29 4.38 1iccA1 GLU 43 HB2 -0.00 -0.02 0.13 -0.04 2.09 2.16 1iccA1 GLU 43 HB3 -0.00 -0.01 -0.02 -0.04 1.99 1.92 1iccA1 GLU 43 HG2 -0.04 0.06 -0.17 -0.04 2.34 2.15 1iccA1 GLU 43 HG3 -0.03 0.06 -0.09 -0.04 2.34 2.24 1iccA1 GLU 44 H 0.02 0.13 0.01 -0.55 8.60 8.22 1iccA1 GLU 44 HA 0.02 0.05 0.25 -0.75 4.29 3.85 1iccA1 GLU 44 HB2 0.01 0.00 0.13 -0.04 2.09 2.19 1iccA1 GLU 44 HB3 0.02 0.05 0.09 -0.04 1.99 2.10 1iccA1 GLU 44 HG2 0.01 0.04 -0.00 -0.04 2.34 2.34 1iccA1 GLU 44 HG3 0.02 0.03 -0.13 -0.04 2.34 2.21 1iccA1 VAL 45 H 0.07 0.21 -0.27 -0.55 8.24 7.70 1iccA1 VAL 45 HA 0.05 0.05 0.30 -0.75 4.13 3.77 1iccA1 VAL 45 HB 0.10 -0.01 -0.00 -0.04 2.12 2.17 1iccA1 VAL 45 HG13 0.06 -0.00 -0.00 -0.04 0.97 0.98 1iccA1 VAL 45 HG23 0.22 0.03 -0.22 -0.04 0.95 0.93 1iccA1 LEU 46 H 0.06 0.35 -0.51 -0.55 8.37 7.72 1iccA1 LEU 46 HA 0.01 0.08 0.55 -0.75 4.35 4.23 1iccA1 LEU 46 HB2 -0.00 0.09 0.09 -0.04 1.64 1.77 1iccA1 LEU 46 HB3 -0.01 -0.05 -0.05 -0.04 1.64 1.48 1iccA1 LEU 46 HG -0.05 0.16 -0.04 -0.04 1.64 1.66 1iccA1 LEU 46 HD13 -0.17 -0.02 -0.09 -0.04 0.93 0.60 1iccA1 LEU 46 HD23 -0.23 -0.02 -0.17 -0.04 0.89 0.43 1iccA1 ARG 47 H 0.02 0.45 0.03 -0.55 8.46 8.41 1iccA1 ARG 47 HA 0.01 0.02 0.29 -0.75 4.34 3.91 1iccA1 ARG 47 HB2 0.01 0.04 0.09 -0.04 1.90 2.00 1iccA1 ARG 47 HB3 0.00 0.01 0.02 -0.04 1.80 1.79 1iccA1 ARG 47 HG2 0.00 -0.02 -0.05 -0.04 1.67 1.55 1iccA1 ARG 47 HG3 0.01 0.09 -0.12 -0.04 1.67 1.61 1iccA1 ARG 47 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.10 1iccA1 ARG 47 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.16 1iccA1 GLU 48 H 0.02 0.57 -0.20 -0.55 8.60 8.45 1iccA1 GLU 48 HA 0.01 -0.01 0.28 -0.75 4.29 3.82 1iccA1 GLU 48 HB2 0.03 0.12 -0.04 -0.04 2.09 2.16 1iccA1 GLU 48 HB3 0.02 -0.05 -0.01 -0.04 1.99 1.91 1iccA1 GLU 48 HG2 0.02 -0.06 -0.00 -0.04 2.34 2.25 1iccA1 GLU 48 HG3 0.03 0.34 -0.05 -0.04 2.34 2.61 1iccA1 GLN 49 H 0.02 0.30 -0.50 -0.55 8.47 7.75 1iccA1 GLN 49 HA 0.02 0.21 0.93 -0.75 4.36 4.76 1iccA1 GLN 49 HB2 0.03 0.08 0.05 -0.04 2.15 2.28 1iccA1 GLN 49 HB3 0.03 -0.11 0.10 -0.04 2.02 1.99 1iccA1 GLN 49 HG2 0.02 0.03 -0.02 -0.04 2.40 2.40 1iccA1 GLN 49 HG3 0.03 -0.01 -0.33 -0.04 2.39 2.03 1iccA1 GLN 49 HE21 0.04 -0.21 0.08 -0.04 6.97 6.83 1iccA1 GLN 49 HE22 0.03 0.10 0.01 -0.04 7.69 7.78 1iccA1 ALA 50 H 0.01 0.44 -0.07 -0.55 8.40 8.24 1iccA1 ALA 50 HA 0.03 0.01 0.55 -0.75 4.34 4.18 1iccA1 ALA 50 HB3 0.01 0.02 0.14 -0.04 1.41 1.53 1iccA1 GLY 51 H 0.06 0.70 0.42 -0.55 8.43 9.07 1iccA1 GLY 51 HA2 0.04 0.14 0.17 -0.51 4.01 3.85 1iccA1 GLY 51 HA3 -0.00 0.13 0.50 -0.51 4.01 4.14 1iccA1 ALA 52 H 0.04 0.45 -0.20 -0.55 8.40 8.15 1iccA1 ALA 52 HA 0.04 0.12 0.91 -0.75 4.34 4.66 1iccA1 ALA 52 HB3 0.02 0.04 -0.07 -0.04 1.41 1.36 1iccA1 ASP 53 H 0.03 0.16 0.17 -0.55 8.40 8.22 1iccA1 ASP 53 HA 0.02 0.09 0.72 -0.75 4.63 4.71 1iccA1 ASP 53 HB2 0.03 0.04 0.16 -0.04 2.71 2.89 1iccA1 ASP 53 HB3 0.02 0.04 0.24 -0.04 2.70 2.96 1iccA1 ALA 54 H -0.02 0.71 0.38 -0.55 8.40 8.93 1iccA1 ALA 54 HA 0.02 0.18 0.88 -0.75 4.34 4.67 1iccA1 ALA 54 HB3 0.02 0.05 0.07 -0.04 1.41 1.51 1iccA1 THR 55 H -0.06 0.14 -0.10 -0.55 8.28 7.72 1iccA1 THR 55 HA -0.16 0.08 0.44 -0.75 4.39 4.00 1iccA1 THR 55 HB -0.12 0.05 0.12 -0.04 4.32 4.33 1iccA1 THR 55 HG23 -0.64 0.04 -0.01 -0.04 1.22 0.57 1iccA1 GLU 56 H -0.00 0.14 -0.15 -0.55 8.60 8.03 1iccA1 GLU 56 HA 0.04 0.08 0.36 -0.75 4.29 4.01 1iccA1 GLU 56 HB2 0.02 0.00 0.09 -0.04 2.09 2.15 1iccA1 GLU 56 HB3 0.03 0.03 0.06 -0.04 1.99 2.06 1iccA1 GLU 56 HG2 0.03 0.02 -0.15 -0.04 2.34 2.20 1iccA1 GLU 56 HG3 0.03 0.01 0.03 -0.04 2.34 2.37 1iccA1 SER 57 H 0.06 0.12 -0.19 -0.55 8.46 7.90 1iccA1 SER 57 HA 0.07 0.07 0.44 -0.75 4.49 4.31 1iccA1 SER 57 HB2 0.09 0.07 0.10 -0.04 3.95 4.18 1iccA1 SER 57 HB3 0.09 0.03 0.01 -0.04 3.93 4.02 1iccA1 PHE 58 H 0.20 0.61 -0.10 -0.55 8.34 8.50 1iccA1 PHE 58 HA 0.15 0.00 0.31 -0.75 4.62 4.33 1iccA1 PHE 58 HB2 -0.09 0.04 0.07 -0.04 3.15 3.12 1iccA1 PHE 58 HB3 -0.06 0.09 0.18 -0.04 3.06 3.23 1iccA1 PHE 58 HD2 -0.21 0.02 -0.11 -0.04 7.28 6.94 1iccA1 PHE 58 HE2 -0.31 0.02 -0.11 -0.04 7.38 6.94 1iccA1 PHE 58 HZ -0.20 0.02 -0.22 -0.04 7.32 6.88 1iccA1 GLU 59 H 0.21 0.65 -0.06 -0.55 8.60 8.85 1iccA1 GLU 59 HA 0.09 0.01 0.50 -0.75 4.29 4.14 1iccA1 GLU 59 HB2 0.11 0.03 0.13 -0.04 2.09 2.33 1iccA1 GLU 59 HB3 0.12 -0.01 0.05 -0.04 1.99 2.11 1iccA1 GLU 59 HG2 0.29 0.05 0.07 -0.04 2.34 2.71 1iccA1 GLU 59 HG3 0.25 -0.06 -0.00 -0.04 2.34 2.48 1iccA1 ASP 60 H 0.07 0.61 -0.07 -0.55 8.40 8.45 1iccA1 ASP 60 HA 0.02 0.02 0.31 -0.75 4.63 4.22 1iccA1 ASP 60 HB2 0.03 0.03 0.12 -0.04 2.71 2.85 1iccA1 ASP 60 HB3 0.02 -0.05 0.05 -0.04 2.70 2.68 1iccA1 VAL 61 H 0.02 0.47 -0.24 -0.55 8.24 7.93 1iccA1 VAL 61 HA -0.06 0.01 0.40 -0.75 4.13 3.73 1iccA1 VAL 61 HB -0.05 0.13 0.09 -0.04 2.12 2.26 1iccA1 VAL 61 HG13 -0.42 -0.04 -0.21 -0.04 0.97 0.27 1iccA1 VAL 61 HG23 0.02 -0.02 -0.00 -0.04 0.95 0.91 1iccA1 GLY 62 H -0.08 0.26 -0.35 -0.55 8.43 7.71 1iccA1 GLY 62 HA2 -0.06 0.07 0.29 -0.51 4.01 3.80 1iccA1 GLY 62 HA3 -0.09 0.09 0.58 -0.51 4.01 4.08 1iccA1 HIS 63 H -0.18 0.19 0.08 -0.55 8.41 7.96 1iccA1 HIS 63 HA -0.15 0.02 0.41 -0.75 4.63 4.15 1iccA1 HIS 63 HB2 -0.77 0.01 0.03 -0.04 3.26 2.50 1iccA1 HIS 63 HB3 -0.23 -0.06 -0.05 -0.04 3.20 2.82 1iccA1 HIS 63 HD2 0.01 -0.05 -0.03 -0.04 6.97 6.86 1iccA1 HIS 63 HE1 -0.11 0.00 -0.02 -0.04 7.75 7.58 1iccA1 SER 64 H 0.00 0.05 0.18 -0.55 8.46 8.15 1iccA1 SER 64 HA 0.00 0.23 0.46 -0.75 4.49 4.43 1iccA1 SER 64 HB2 0.01 0.06 0.18 -0.04 3.95 4.16 1iccA1 SER 64 HB3 -0.00 0.12 0.18 -0.04 3.93 4.19 1iccA1 PRO 65 HA 0.04 0.12 0.42 -0.51 4.44 4.51 1iccA1 PRO 65 HB2 0.02 0.01 0.06 -0.04 2.28 2.33 1iccA1 PRO 65 HB3 0.01 0.07 0.09 -0.04 2.02 2.16 1iccA1 PRO 65 HG2 0.01 0.07 0.10 -0.04 2.03 2.17 1iccA1 PRO 65 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 1iccA1 PRO 65 HD2 0.01 0.08 0.24 -0.04 3.68 3.97 1iccA1 PRO 65 HD3 0.01 0.22 0.23 -0.04 3.65 4.07 1iccA1 ASP 66 H 0.03 0.15 -0.13 -0.55 8.40 7.91 1iccA1 ASP 66 HA 0.03 0.11 0.48 -0.75 4.63 4.50 1iccA1 ASP 66 HB2 0.04 -0.00 0.03 -0.04 2.71 2.73 1iccA1 ASP 66 HB3 0.04 0.06 0.02 -0.04 2.70 2.78 1iccA1 ALA 67 H 0.08 0.09 -0.39 -0.55 8.40 7.63 1iccA1 ALA 67 HA 0.13 0.08 0.42 -0.75 4.34 4.21 1iccA1 ALA 67 HB3 0.19 0.05 0.02 -0.04 1.41 1.63 1iccA1 ARG 68 H 0.09 0.40 -0.23 -0.55 8.46 8.18 1iccA1 ARG 68 HA 0.14 0.05 0.35 -0.75 4.34 4.13 1iccA1 ARG 68 HB2 0.06 0.08 0.09 -0.04 1.90 2.09 1iccA1 ARG 68 HB3 0.06 -0.03 0.01 -0.04 1.80 1.80 1iccA1 ARG 68 HG2 0.30 -0.05 -0.09 -0.04 1.67 1.79 1iccA1 ARG 68 HG3 0.12 0.23 -0.11 -0.04 1.67 1.86 1iccA1 ARG 68 HD2 0.06 -0.03 -0.05 -0.04 3.22 3.16 1iccA1 ARG 68 HD3 0.10 -0.04 -0.04 -0.04 3.22 3.20 1iccA1 GLU 69 H 0.03 0.48 -0.17 -0.55 8.60 8.39 1iccA1 GLU 69 HA -0.01 0.02 0.39 -0.75 4.29 3.94 1iccA1 GLU 69 HB2 0.01 0.01 0.12 -0.04 2.09 2.18 1iccA1 GLU 69 HB3 0.01 0.12 0.14 -0.04 1.99 2.23 1iccA1 GLU 69 HG2 -0.00 -0.02 -0.01 -0.04 2.34 2.26 1iccA1 GLU 69 HG3 -0.01 0.00 -0.19 -0.04 2.34 2.10 1iccA1 MET 70 H 0.01 0.42 -0.37 -0.55 8.47 7.99 1iccA1 MET 70 HA -0.04 -0.02 0.32 -0.75 4.52 4.03 1iccA1 MET 70 HB2 0.04 0.13 0.18 -0.04 2.15 2.47 1iccA1 MET 70 HB3 -0.05 0.04 -0.07 -0.04 2.03 1.91 1iccA1 MET 70 HG2 0.09 -0.03 0.04 -0.04 2.63 2.68 1iccA1 MET 70 HG3 0.07 -0.03 0.03 -0.04 2.56 2.60 1iccA1 MET 70 HE3 0.14 -0.00 -0.05 -0.04 2.10 2.15 1iccA1 LEU 71 H -0.07 0.42 -0.62 -0.55 8.37 7.55 1iccA1 LEU 71 HA -0.16 0.02 0.35 -0.75 4.35 3.80 1iccA1 LEU 71 HB2 -0.15 0.35 0.13 -0.04 1.64 1.92 1iccA1 LEU 71 HB3 -0.33 -0.06 -0.14 -0.04 1.64 1.07 1iccA1 LEU 71 HG -0.29 0.07 -0.02 -0.04 1.64 1.36 1iccA1 LEU 71 HD13 -0.52 -0.01 -0.04 -0.04 0.93 0.31 1iccA1 LEU 71 HD23 -1.05 -0.02 -0.08 -0.04 0.89 -0.31 1iccA1 LYS 72 H -0.04 0.43 -0.15 -0.55 8.42 8.10 1iccA1 LYS 72 HA 0.09 0.02 0.32 -0.75 4.32 3.99 1iccA1 LYS 72 HB2 -0.04 0.07 0.12 -0.04 1.87 1.99 1iccA1 LYS 72 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.76 1iccA1 LYS 72 HG2 -0.04 -0.04 0.05 -0.04 1.46 1.39 1iccA1 LYS 72 HG3 -0.03 0.11 0.14 -0.04 1.46 1.64 1iccA1 LYS 72 HD2 -0.03 0.02 0.06 -0.04 1.69 1.71 1iccA1 LYS 72 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.61 1iccA1 LYS 72 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.89 1iccA1 LYS 72 HE3 -0.03 0.01 0.00 -0.04 2.99 2.93 1iccA1 GLN 73 H -0.18 0.22 -0.23 -0.55 8.47 7.73 1iccA1 GLN 73 HA -0.13 0.06 0.37 -0.75 4.36 3.91 1iccA1 GLN 73 HB2 -0.31 -0.02 0.09 -0.04 2.15 1.87 1iccA1 GLN 73 HB3 -0.24 -0.04 0.08 -0.04 2.02 1.78 1iccA1 GLN 73 HG2 -0.89 0.22 -0.01 -0.04 2.40 1.68 1iccA1 GLN 73 HG3 -1.80 -0.02 -0.25 -0.04 2.39 0.28 1iccA1 GLN 73 HE21 -0.02 -0.08 0.01 -0.04 6.97 6.84 1iccA1 GLN 73 HE22 -0.20 0.29 0.12 -0.04 7.69 7.86 1iccA1 TYR 74 H -0.06 0.43 -0.42 -0.55 8.29 7.68 1iccA1 TYR 74 HA 0.03 0.21 0.94 -0.75 4.56 4.99 1iccA1 TYR 74 HB2 0.11 0.05 -0.03 -0.04 3.06 3.15 1iccA1 TYR 74 HB3 0.07 -0.03 -0.00 -0.04 2.98 2.98 1iccA1 TYR 74 HD2 -0.11 0.07 -0.00 -0.04 7.15 7.07 1iccA1 TYR 74 HE2 -0.13 -0.02 -0.08 -0.04 6.85 6.58 1iccA1 TYR 75 H 0.21 0.43 -0.15 -0.55 8.29 8.24 1iccA1 TYR 75 HA -0.61 0.06 0.56 -0.75 4.56 3.82 1iccA1 TYR 75 HB2 -0.01 -0.05 0.10 -0.04 3.06 3.06 1iccA1 TYR 75 HB3 -0.07 0.16 0.21 -0.04 2.98 3.24 1iccA1 TYR 75 HD2 -0.36 0.05 0.07 -0.04 7.15 6.87 1iccA1 TYR 75 HE2 -0.15 0.05 -0.06 -0.04 6.85 6.65 1iccA1 ILE 76 H -0.42 0.59 0.49 -0.55 8.25 8.36 1iccA1 ILE 76 HA -0.39 0.30 1.19 -0.75 4.18 4.52 1iccA1 ILE 76 HB -0.31 -0.05 0.10 -0.04 1.89 1.59 1iccA1 ILE 76 HG12 -0.64 0.00 -0.14 -0.04 1.49 0.67 1iccA1 ILE 76 HG13 -0.69 0.00 -0.22 -0.04 1.21 0.27 1iccA1 ILE 76 HG23 -0.24 0.02 -0.09 -0.04 0.93 0.59 1iccA1 ILE 76 HD13 -1.73 -0.03 -0.15 -0.04 0.88 -1.06 1iccA1 GLY 77 H -0.47 0.25 0.33 -0.55 8.43 7.99 1iccA1 GLY 77 HA2 -0.42 0.06 0.44 -0.51 4.01 3.58 1iccA1 GLY 77 HA3 -0.01 0.14 0.49 -0.51 4.01 4.11 1iccA1 ASP 78 H -0.18 0.62 0.33 -0.55 8.40 8.62 1iccA1 ASP 78 HA 0.09 0.17 1.20 -0.75 4.63 5.33 1iccA1 ASP 78 HB2 -0.13 -0.00 0.01 -0.04 2.71 2.55 1iccA1 ASP 78 HB3 0.12 0.10 0.10 -0.04 2.70 2.98 1iccA1 VAL 79 H 0.12 0.57 0.21 -0.55 8.24 8.58 1iccA1 VAL 79 HA 0.21 0.09 0.51 -0.75 4.13 4.19 1iccA1 VAL 79 HB 0.11 0.04 0.10 -0.04 2.12 2.32 1iccA1 VAL 79 HG13 0.12 0.05 -0.15 -0.04 0.97 0.95 1iccA1 VAL 79 HG23 0.10 -0.02 -0.20 -0.04 0.95 0.78 1iccA1 HIS 80 H 0.27 0.66 0.24 -0.55 8.41 9.04 1iccA1 HIS 80 HA -0.05 0.14 0.35 -0.75 4.63 4.31 1iccA1 HIS 80 HB2 0.06 -0.02 -0.29 -0.04 3.26 2.97 1iccA1 HIS 80 HB3 0.03 -0.15 0.05 -0.04 3.20 3.09 1iccA1 HIS 80 HD2 -0.04 0.03 -0.07 -0.04 6.97 6.84 1iccA1 HIS 80 HE1 -0.09 0.06 0.02 -0.04 7.75 7.69 1iccA1 PRO 81 HA -0.05 0.13 0.48 -0.51 4.44 4.49 1iccA1 PRO 81 HB2 -0.13 0.04 0.01 -0.04 2.28 2.16 1iccA1 PRO 81 HB3 -0.16 0.07 0.12 -0.04 2.02 2.01 1iccA1 PRO 81 HG2 -0.56 -0.04 0.10 -0.04 2.03 1.49 1iccA1 PRO 81 HG3 -0.51 0.09 0.08 -0.04 2.03 1.65 1iccA1 PRO 81 HD2 -1.53 0.02 0.21 -0.04 3.68 2.33 1iccA1 PRO 81 HD3 -0.82 0.23 0.14 -0.04 3.65 3.17 1iccA1 ASN 82 H 0.51 0.06 -0.23 -0.55 8.53 8.32 1iccA1 ASN 82 HA 0.07 0.12 0.33 -0.75 4.76 4.53 1iccA1 ASN 82 HB2 0.15 -0.09 0.04 -0.04 2.88 2.94 1iccA1 ASN 82 HB3 0.03 0.02 -0.01 -0.04 2.79 2.79 1iccA1 ASN 82 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 1iccA1 ASN 82 HD22 0.01 0.01 0.03 -0.04 7.74 7.74 1iccA1 ASP 83 H 0.14 0.30 -0.45 -0.55 8.40 7.85 1iccA1 ASP 83 HA 0.05 0.16 0.66 -0.75 4.63 4.74 1iccA1 ASP 83 HB2 0.11 0.11 0.07 -0.04 2.71 2.95 1iccA1 ASP 83 HB3 0.07 -0.03 0.17 -0.04 2.70 2.87 1iccA1 LEU 84 H 0.05 0.47 -0.31 -0.55 8.37 8.03 1iccA1 LEU 84 HA 0.04 -0.03 0.54 -0.75 4.35 4.15 1iccA1 LEU 84 HB2 0.02 0.15 0.09 -0.04 1.64 1.86 1iccA1 LEU 84 HB3 0.03 -0.03 0.07 -0.04 1.64 1.68 1iccA1 LEU 84 HG 0.04 0.12 -0.09 -0.04 1.64 1.67 1iccA1 LEU 84 HD13 0.03 0.00 -0.00 -0.04 0.93 0.92 1iccA1 LEU 84 HD23 0.06 -0.03 -0.06 -0.04 0.89 0.83 1iccA1 LYS 85 H 0.03 -0.00 0.15 -0.55 8.42 8.05 1iccA1 LYS 85 HA 0.02 0.12 0.44 -0.75 4.32 4.15 1iccA1 LYS 85 HB2 0.02 0.05 0.13 -0.04 1.87 2.02 1iccA1 LYS 85 HB3 0.03 -0.04 0.15 -0.04 1.79 1.88 1iccA1 LYS 85 HG2 0.02 -0.04 -0.12 -0.04 1.46 1.28 1iccA1 LYS 85 HG3 0.02 0.22 -0.03 -0.04 1.46 1.63 1iccA1 LYS 85 HD2 0.03 -0.01 0.05 -0.04 1.69 1.72 1iccA1 LYS 85 HD3 0.03 -0.05 0.09 -0.04 1.68 1.72 1iccA1 LYS 85 HE2 0.05 -0.03 0.00 -0.04 2.99 2.96 1iccA1 LYS 85 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1iccA1 PRO 86 HA 0.01 0.16 0.52 -0.51 4.44 4.62 1iccA1 PRO 86 HB2 0.01 -0.00 0.03 -0.04 2.28 2.27 1iccA1 PRO 86 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1iccA1 PRO 86 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 1iccA1 PRO 86 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1iccA1 PRO 86 HD2 0.02 0.04 0.24 -0.04 3.68 3.93 1iccA1 PRO 86 HD3 0.02 0.21 0.17 -0.04 3.65 4.01 1iccA1 LYS 87 H 0.02 0.21 -0.33 -0.55 8.42 7.76 1iccA1 LYS 87 HA 0.01 0.18 0.36 -0.75 4.32 4.12 1iccA1 LYS 87 HB2 0.01 0.01 0.02 -0.04 1.87 1.87 1iccA1 LYS 87 HB3 0.01 0.15 -0.27 -0.04 1.79 1.64 1iccA1 LYS 87 HG2 0.01 -0.07 -0.09 -0.04 1.46 1.27 1iccA1 LYS 87 HG3 0.01 0.00 -0.02 -0.04 1.46 1.42 1iccA1 LYS 87 HD2 0.01 0.02 -0.05 -0.04 1.69 1.63 1iccA1 LYS 87 HD3 0.01 0.02 -0.11 -0.04 1.68 1.55 1iccA1 LYS 87 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1iccA1 LYS 87 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94