============================================================================= 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. TYR 6 0.840 2.738 -11.480 5.178 -99.200 -91.000 TYR 10 0.840 -15.798 -9.564 1.022 -99.200 -91.000 PHE 15 1.000 0.053 -3.285 -2.273 -99.200 -91.000 HIS 16 0.900 3.944 1.191 4.645 -99.200 -91.000 TRP 28 1.040 1.982 2.391 -5.914 -99.200 -91.000 TRP6 28 1.020 3.009 0.564 -4.832 -99.200 -91.000 PHE 43 1.000 -4.464 8.198 -5.195 -99.200 -91.000 PHE 46 1.000 -4.183 5.298 -14.046 -99.200 -91.000 PHE 49 1.000 -7.979 -1.986 -8.130 -99.200 -91.000 TYR 54 0.840 -4.842 7.235 2.251 -99.200 -91.000 TYR 65 0.840 -9.032 1.471 2.330 -99.200 -91.000 TYR 75 0.840 -1.572 -5.251 -6.435 -99.200 -91.000 PHE 88 1.000 6.680 -3.449 -1.417 -99.200 -91.000 PHE 89 1.000 3.071 -12.546 -5.715 -99.200 -91.000 TYR 91 0.840 1.627 -14.401 -1.730 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ci5A18 SER 1 HA 0.02 -0.03 0.25 -0.75 4.49 3.98 1ci5A18 SER 1 HB2 0.02 -0.01 0.09 -0.04 3.95 4.00 1ci5A18 SER 1 HB3 0.01 -0.04 0.17 -0.04 3.93 4.03 1ci5A18 SER 2 H 0.01 0.26 0.22 -0.55 8.46 8.40 1ci5A18 SER 2 HA 0.06 0.01 0.52 -0.75 4.49 4.33 1ci5A18 SER 2 HB2 0.05 0.08 0.28 -0.04 3.95 4.31 1ci5A18 SER 2 HB3 0.06 0.15 0.21 -0.04 3.93 4.32 1ci5A18 GLN 3 H -0.25 0.49 0.40 -0.55 8.47 8.56 1ci5A18 GLN 3 HA -0.24 0.12 0.85 -0.75 4.36 4.34 1ci5A18 GLN 3 HB2 -0.58 0.01 -0.19 -0.04 2.15 1.35 1ci5A18 GLN 3 HB3 -1.85 -0.02 0.00 -0.04 2.02 0.11 1ci5A18 GLN 3 HG2 -0.21 -0.03 -0.01 -0.04 2.40 2.11 1ci5A18 GLN 3 HG3 -0.27 0.08 0.05 -0.04 2.39 2.22 1ci5A18 GLN 3 HE21 -0.04 -0.04 -0.01 -0.04 6.97 6.84 1ci5A18 GLN 3 HE22 -0.02 -0.01 0.05 -0.04 7.69 7.68 1ci5A18 GLN 4 H -0.19 0.16 0.20 -0.55 8.47 8.09 1ci5A18 GLN 4 HA -0.12 0.20 1.03 -0.75 4.36 4.72 1ci5A18 GLN 4 HB2 -0.19 -0.02 0.09 -0.04 2.15 1.99 1ci5A18 GLN 4 HB3 -0.21 0.08 0.04 -0.04 2.02 1.89 1ci5A18 GLN 4 HG2 -0.09 -0.09 -0.16 -0.04 2.40 2.03 1ci5A18 GLN 4 HG3 -0.08 0.01 0.02 -0.04 2.39 2.30 1ci5A18 GLN 4 HE21 -0.06 -0.00 -0.03 -0.04 6.97 6.84 1ci5A18 GLN 4 HE22 -0.13 0.00 -0.04 -0.04 7.69 7.48 1ci5A18 ILE 5 H -0.17 1.10 0.44 -0.55 8.25 9.07 1ci5A18 ILE 5 HA -0.22 0.15 0.95 -0.75 4.18 4.31 1ci5A18 ILE 5 HB -0.33 -0.05 -0.03 -0.04 1.89 1.44 1ci5A18 ILE 5 HG12 -0.04 0.03 -0.23 -0.04 1.49 1.21 1ci5A18 ILE 5 HG13 -0.35 0.01 -0.08 -0.04 1.21 0.74 1ci5A18 ILE 5 HG23 -0.25 0.04 0.03 -0.04 0.93 0.71 1ci5A18 ILE 5 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.73 1ci5A18 TYR 6 H 0.09 0.17 0.20 -0.55 8.29 8.20 1ci5A18 TYR 6 HA 0.09 0.18 1.01 -0.75 4.56 5.08 1ci5A18 TYR 6 HB2 0.00 -0.01 0.14 -0.04 3.06 3.15 1ci5A18 TYR 6 HB3 0.03 0.03 0.05 -0.04 2.98 3.04 1ci5A18 TYR 6 HD2 0.02 -0.01 0.03 -0.04 7.15 7.15 1ci5A18 TYR 6 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 1ci5A18 GLY 7 H 0.13 0.64 0.34 -0.55 8.43 8.99 1ci5A18 GLY 7 HA2 0.03 0.24 0.84 -0.51 4.01 4.62 1ci5A18 GLY 7 HA3 0.03 -0.02 0.16 -0.51 4.01 3.68 1ci5A18 VAL 8 H 0.03 0.26 0.03 -0.55 8.24 8.02 1ci5A18 VAL 8 HA 0.04 0.03 0.77 -0.75 4.13 4.21 1ci5A18 VAL 8 HB 0.04 0.22 -0.22 -0.04 2.12 2.11 1ci5A18 VAL 8 HG13 0.04 -0.03 -0.43 -0.04 0.97 0.51 1ci5A18 VAL 8 HG23 0.04 -0.01 -0.09 -0.04 0.95 0.84 1ci5A18 LYS 9 H -0.02 0.67 0.18 -0.55 8.42 8.71 1ci5A18 LYS 9 HA -0.13 -0.01 0.14 -0.75 4.32 3.57 1ci5A18 LYS 9 HB2 -0.14 -0.06 0.02 -0.04 1.87 1.66 1ci5A18 LYS 9 HB3 -0.15 0.05 0.10 -0.04 1.79 1.76 1ci5A18 LYS 9 HG2 -1.06 0.01 -0.04 -0.04 1.46 0.33 1ci5A18 LYS 9 HG3 -0.83 0.21 0.21 -0.04 1.46 1.01 1ci5A18 LYS 9 HD2 -0.33 -0.05 0.15 -0.04 1.69 1.42 1ci5A18 LYS 9 HD3 -0.18 -0.08 0.00 -0.04 1.68 1.38 1ci5A18 LYS 9 HE2 -0.09 -0.03 0.01 -0.04 2.99 2.84 1ci5A18 LYS 9 HE3 -0.19 0.05 0.01 -0.04 2.99 2.82 1ci5A18 TYR 10 H -0.17 0.50 0.40 -0.55 8.29 8.47 1ci5A18 TYR 10 HA 0.03 -0.04 0.48 -0.75 4.56 4.28 1ci5A18 TYR 10 HB2 0.02 0.26 0.06 -0.04 3.06 3.36 1ci5A18 TYR 10 HB3 0.02 -0.03 0.26 -0.04 2.98 3.19 1ci5A18 TYR 10 HD2 0.02 0.03 0.01 -0.04 7.15 7.17 1ci5A18 TYR 10 HE2 0.02 -0.00 0.01 -0.04 6.85 6.83 1ci5A18 GLY 11 H 0.07 0.09 -0.10 -0.55 8.43 7.94 1ci5A18 GLY 11 HA2 0.10 0.20 0.93 -0.51 4.01 4.72 1ci5A18 GLY 11 HA3 0.06 0.06 0.29 -0.51 4.01 3.91 1ci5A18 ASN 12 H 0.04 0.16 0.20 -0.55 8.53 8.38 1ci5A18 ASN 12 HA -0.05 0.30 1.01 -0.75 4.76 5.26 1ci5A18 ASN 12 HB2 -0.19 0.03 0.02 -0.04 2.88 2.70 1ci5A18 ASN 12 HB3 0.13 0.01 0.02 -0.04 2.79 2.90 1ci5A18 ASN 12 HD21 0.18 0.01 -0.05 -0.04 7.03 7.12 1ci5A18 ASN 12 HD22 0.08 0.02 0.02 -0.04 7.74 7.83 1ci5A18 VAL 13 H -0.21 0.59 0.25 -0.55 8.24 8.33 1ci5A18 VAL 13 HA -0.14 0.10 0.59 -0.75 4.13 3.93 1ci5A18 VAL 13 HB -0.36 -0.01 -0.17 -0.04 2.12 1.53 1ci5A18 VAL 13 HG13 -0.12 -0.01 0.00 -0.04 0.97 0.80 1ci5A18 VAL 13 HG23 -0.06 0.02 -0.42 -0.04 0.95 0.45 1ci5A18 THR 14 H -0.27 0.21 0.20 -0.55 8.28 7.88 1ci5A18 THR 14 HA -0.20 0.30 1.25 -0.75 4.39 4.99 1ci5A18 THR 14 HB -0.33 -0.02 0.05 -0.04 4.32 3.98 1ci5A18 THR 14 HG23 -0.67 -0.00 -0.20 -0.04 1.22 0.31 1ci5A18 PHE 15 H -0.13 1.09 0.34 -0.55 8.34 9.09 1ci5A18 PHE 15 HA -0.04 0.18 0.92 -0.75 4.62 4.93 1ci5A18 PHE 15 HB2 -1.29 -0.09 0.23 -0.04 3.15 1.95 1ci5A18 PHE 15 HB3 -0.22 0.06 0.04 -0.04 3.06 2.90 1ci5A18 PHE 15 HD2 -0.16 0.12 -0.06 -0.04 7.28 7.14 1ci5A18 PHE 15 HE2 -0.35 0.03 -0.13 -0.04 7.38 6.89 1ci5A18 PHE 15 HZ -0.73 0.02 -0.12 -0.04 7.32 6.44 1ci5A18 HIS 16 H -0.01 0.21 -0.06 -0.55 8.41 8.00 1ci5A18 HIS 16 HA 0.04 -0.06 0.40 -0.75 4.63 4.26 1ci5A18 HIS 16 HB2 0.17 0.05 0.01 -0.04 3.26 3.45 1ci5A18 HIS 16 HB3 0.09 0.02 -0.07 -0.04 3.20 3.19 1ci5A18 HIS 16 HD2 0.07 0.05 -0.02 -0.04 6.97 7.02 1ci5A18 HIS 16 HE1 0.02 0.01 -0.08 -0.04 7.75 7.65 1ci5A18 VAL 17 H 0.18 0.07 0.08 -0.55 8.24 8.02 1ci5A18 VAL 17 HA 0.03 0.25 0.84 -0.75 4.13 4.50 1ci5A18 VAL 17 HB 0.08 0.19 0.18 -0.04 2.12 2.53 1ci5A18 VAL 17 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.71 1ci5A18 VAL 17 HG23 0.17 -0.01 -0.30 -0.04 0.95 0.77 1ci5A18 PRO 18 HA 0.06 0.05 0.32 -0.51 4.44 4.36 1ci5A18 PRO 18 HB2 0.07 0.03 0.22 -0.04 2.28 2.56 1ci5A18 PRO 18 HB3 0.07 0.02 0.09 -0.04 2.02 2.16 1ci5A18 PRO 18 HG2 0.17 0.07 0.03 -0.04 2.03 2.25 1ci5A18 PRO 18 HG3 0.18 0.02 -0.03 -0.04 2.03 2.16 1ci5A18 PRO 18 HD2 0.14 0.10 0.05 -0.04 3.68 3.94 1ci5A18 PRO 18 HD3 0.24 0.25 0.00 -0.04 3.65 4.10 1ci5A18 SER 19 H 0.04 0.80 0.24 -0.55 8.46 9.00 1ci5A18 SER 19 HA 0.02 0.12 0.92 -0.75 4.49 4.79 1ci5A18 SER 19 HB2 0.01 -0.05 -0.17 -0.04 3.95 3.69 1ci5A18 SER 19 HB3 0.02 0.12 0.12 -0.04 3.93 4.14 1ci5A18 ASN 20 H 0.02 0.19 0.02 -0.55 8.53 8.21 1ci5A18 ASN 20 HA 0.01 0.03 0.31 -0.75 4.76 4.37 1ci5A18 ASN 20 HB2 0.01 -0.00 0.08 -0.04 2.88 2.93 1ci5A18 ASN 20 HB3 0.01 -0.01 0.03 -0.04 2.79 2.79 1ci5A18 ASN 20 HD21 0.01 0.00 -0.19 -0.04 7.03 6.81 1ci5A18 ASN 20 HD22 0.01 -0.01 -0.06 -0.04 7.74 7.64 1ci5A18 GLN 21 H 0.01 -0.06 -0.42 -0.55 8.47 7.45 1ci5A18 GLN 21 HA 0.01 0.11 0.51 -0.75 4.36 4.23 1ci5A18 GLN 21 HB2 0.00 -0.07 -0.03 -0.04 2.15 2.01 1ci5A18 GLN 21 HB3 0.00 0.07 -0.12 -0.04 2.02 1.93 1ci5A18 GLN 21 HG2 0.00 0.02 -0.00 -0.04 2.40 2.38 1ci5A18 GLN 21 HG3 0.00 0.01 -0.04 -0.04 2.39 2.32 1ci5A18 GLN 21 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 1ci5A18 GLN 21 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 1ci5A18 PRO 22 HA 0.01 0.34 0.54 -0.51 4.44 4.82 1ci5A18 PRO 22 HB2 0.00 -0.02 -0.03 -0.04 2.28 2.20 1ci5A18 PRO 22 HB3 0.01 0.03 0.11 -0.04 2.02 2.12 1ci5A18 PRO 22 HG2 0.00 -0.04 0.14 -0.04 2.03 2.10 1ci5A18 PRO 22 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 1ci5A18 PRO 22 HD2 0.00 0.03 0.20 -0.04 3.68 3.88 1ci5A18 PRO 22 HD3 0.01 0.18 0.23 -0.04 3.65 4.03 1ci5A18 LEU 23 H 0.01 0.64 0.18 -0.55 8.37 8.65 1ci5A18 LEU 23 HA 0.00 0.02 0.59 -0.75 4.35 4.21 1ci5A18 LEU 23 HB2 0.02 -0.12 -0.19 -0.04 1.64 1.30 1ci5A18 LEU 23 HB3 0.00 -0.02 -0.22 -0.04 1.64 1.37 1ci5A18 LEU 23 HG 0.01 0.03 -0.25 -0.04 1.64 1.39 1ci5A18 LEU 23 HD13 -0.01 0.03 -0.16 -0.04 0.93 0.74 1ci5A18 LEU 23 HD23 -0.01 -0.01 -0.32 -0.04 0.89 0.52 1ci5A18 LYS 24 H 0.00 0.23 0.15 -0.55 8.42 8.25 1ci5A18 LYS 24 HA 0.01 0.15 0.55 -0.75 4.32 4.28 1ci5A18 LYS 24 HB2 0.01 0.01 0.09 -0.04 1.87 1.94 1ci5A18 LYS 24 HB3 0.01 -0.09 0.10 -0.04 1.79 1.77 1ci5A18 LYS 24 HG2 0.01 0.07 -0.15 -0.04 1.46 1.34 1ci5A18 LYS 24 HG3 0.01 0.03 0.04 -0.04 1.46 1.49 1ci5A18 LYS 24 HD2 0.01 -0.08 0.02 -0.04 1.69 1.60 1ci5A18 LYS 24 HD3 0.01 0.05 -0.06 -0.04 1.68 1.63 1ci5A18 LYS 24 HE2 0.01 0.04 0.01 -0.04 2.99 3.00 1ci5A18 LYS 24 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1ci5A18 GLU 25 H 0.01 0.06 -0.05 -0.55 8.60 8.07 1ci5A18 GLU 25 HA 0.04 0.27 0.66 -0.75 4.29 4.51 1ci5A18 GLU 25 HB2 0.01 -0.06 0.21 -0.04 2.09 2.21 1ci5A18 GLU 25 HB3 0.02 0.16 0.16 -0.04 1.99 2.29 1ci5A18 GLU 25 HG2 0.02 0.05 0.03 -0.04 2.34 2.40 1ci5A18 GLU 25 HG3 0.02 -0.04 -0.45 -0.04 2.34 1.82 1ci5A18 VAL 26 H 0.07 0.17 0.15 -0.55 8.24 8.08 1ci5A18 VAL 26 HA -0.03 0.37 1.13 -0.75 4.13 4.85 1ci5A18 VAL 26 HB 0.05 -0.06 -0.12 -0.04 2.12 1.95 1ci5A18 VAL 26 HG13 0.24 -0.02 -0.15 -0.04 0.97 1.00 1ci5A18 VAL 26 HG23 -0.12 -0.00 0.03 -0.04 0.95 0.82 1ci5A18 LEU 27 H -0.14 0.43 0.30 -0.55 8.37 8.42 1ci5A18 LEU 27 HA 0.17 0.15 0.97 -0.75 4.35 4.88 1ci5A18 LEU 27 HB2 0.04 0.08 -0.04 -0.04 1.64 1.68 1ci5A18 LEU 27 HB3 -0.05 -0.04 0.10 -0.04 1.64 1.61 1ci5A18 LEU 27 HG -0.04 -0.07 -0.21 -0.04 1.64 1.28 1ci5A18 LEU 27 HD13 0.09 0.03 0.04 -0.04 0.93 1.05 1ci5A18 LEU 27 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.72 1ci5A18 TRP 28 H 0.37 0.59 0.33 -0.55 7.97 8.71 1ci5A18 TRP 28 HA -0.03 0.34 1.20 -0.75 4.62 5.38 1ci5A18 TRP 28 HB2 0.03 -0.17 0.21 -0.04 3.23 3.26 1ci5A18 TRP 28 HB3 -0.05 0.06 0.09 -0.04 3.23 3.28 1ci5A18 TRP 28 HD1 0.00 -0.09 -0.14 -0.04 7.22 6.95 1ci5A18 TRP 28 HE1 -0.09 0.72 0.03 -0.04 10.20 10.82 1ci5A18 TRP 28 HE3 -0.18 0.07 -0.04 -0.04 7.59 7.41 1ci5A18 TRP 28 HZ2 -0.17 0.03 -0.12 -0.04 7.44 7.15 1ci5A18 TRP 28 HZ3 -0.08 -0.02 -0.14 -0.04 7.13 6.85 1ci5A18 TRP 28 HH2 -0.46 0.04 -0.16 -0.04 7.19 6.57 1ci5A18 LYS 29 H 0.10 1.00 0.51 -0.55 8.42 9.48 1ci5A18 LYS 29 HA -0.00 -0.08 1.11 -0.75 4.32 4.59 1ci5A18 LYS 29 HB2 -0.06 -0.03 0.02 -0.04 1.87 1.76 1ci5A18 LYS 29 HB3 -0.09 0.16 -0.00 -0.04 1.79 1.82 1ci5A18 LYS 29 HG2 -0.10 0.04 -0.13 -0.04 1.46 1.22 1ci5A18 LYS 29 HG3 -0.09 -0.09 0.02 -0.04 1.46 1.25 1ci5A18 LYS 29 HD2 -0.09 -0.01 -0.22 -0.04 1.69 1.32 1ci5A18 LYS 29 HD3 -0.04 -0.12 -0.72 -0.04 1.68 0.76 1ci5A18 LYS 29 HE2 -0.10 0.03 -0.15 -0.04 2.99 2.73 1ci5A18 LYS 29 HE3 -0.09 -0.01 -0.16 -0.04 2.99 2.69 1ci5A18 LYS 30 H -0.15 0.61 0.07 -0.55 8.42 8.40 1ci5A18 LYS 30 HA -0.45 0.18 0.90 -0.75 4.32 4.20 1ci5A18 LYS 30 HB2 -0.48 -0.03 -0.22 -0.04 1.87 1.10 1ci5A18 LYS 30 HB3 -0.37 -0.02 -0.03 -0.04 1.79 1.33 1ci5A18 LYS 30 HG2 -0.57 0.00 -0.27 -0.04 1.46 0.58 1ci5A18 LYS 30 HG3 -2.08 0.04 -0.12 -0.04 1.46 -0.74 1ci5A18 LYS 30 HD2 -0.05 -0.00 -0.08 -0.04 1.69 1.52 1ci5A18 LYS 30 HD3 -0.29 -0.03 -0.11 -0.04 1.68 1.21 1ci5A18 LYS 30 HE2 -0.12 0.06 -0.08 -0.04 2.99 2.81 1ci5A18 LYS 30 HE3 0.04 -0.04 -0.12 -0.04 2.99 2.83 1ci5A18 GLN 31 H -0.25 0.37 0.14 -0.55 8.47 8.18 1ci5A18 GLN 31 HA -0.15 0.06 0.36 -0.75 4.36 3.88 1ci5A18 GLN 31 HB2 -0.19 0.01 -0.24 -0.04 2.15 1.68 1ci5A18 GLN 31 HB3 -0.14 0.09 0.31 -0.04 2.02 2.23 1ci5A18 GLN 31 HG2 -0.09 0.00 0.13 -0.04 2.40 2.40 1ci5A18 GLN 31 HG3 -0.10 0.02 0.07 -0.04 2.39 2.34 1ci5A18 GLN 31 HE21 -0.05 0.00 0.04 -0.04 6.97 6.92 1ci5A18 GLN 31 HE22 -0.04 0.02 0.02 -0.04 7.69 7.64 1ci5A18 LYS 32 H -0.10 0.14 0.17 -0.55 8.42 8.08 1ci5A18 LYS 32 HA -0.08 0.19 0.69 -0.75 4.32 4.36 1ci5A18 LYS 32 HB2 -0.06 -0.04 0.14 -0.04 1.87 1.86 1ci5A18 LYS 32 HB3 -0.06 0.01 0.18 -0.04 1.79 1.87 1ci5A18 LYS 32 HG2 -0.05 -0.01 0.05 -0.04 1.46 1.41 1ci5A18 LYS 32 HG3 -0.06 0.03 0.08 -0.04 1.46 1.47 1ci5A18 LYS 32 HD2 -0.05 0.03 -0.05 -0.04 1.69 1.59 1ci5A18 LYS 32 HD3 -0.06 -0.07 -0.12 -0.04 1.68 1.40 1ci5A18 LYS 32 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.89 1ci5A18 LYS 32 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.92 1ci5A18 ASP 33 H -0.14 0.33 -0.67 -0.55 8.40 7.38 1ci5A18 ASP 33 HA -0.12 0.16 0.81 -0.75 4.63 4.73 1ci5A18 ASP 33 HB2 -0.15 0.08 -0.00 -0.04 2.71 2.61 1ci5A18 ASP 33 HB3 -0.15 0.03 0.05 -0.04 2.70 2.60 1ci5A18 LYS 34 H -0.15 0.13 0.15 -0.55 8.42 7.99 1ci5A18 LYS 34 HA -0.11 0.14 0.99 -0.75 4.32 4.59 1ci5A18 LYS 34 HB2 -0.50 -0.08 0.02 -0.04 1.87 1.26 1ci5A18 LYS 34 HB3 -0.38 0.10 0.00 -0.04 1.79 1.47 1ci5A18 LYS 34 HG2 -0.22 0.01 -0.30 -0.04 1.46 0.91 1ci5A18 LYS 34 HG3 -0.37 -0.02 -0.03 -0.04 1.46 1.01 1ci5A18 LYS 34 HD2 -0.28 0.05 -0.10 -0.04 1.69 1.32 1ci5A18 LYS 34 HD3 -0.28 0.02 -0.09 -0.04 1.68 1.28 1ci5A18 LYS 34 HE2 -1.77 -0.03 -0.09 -0.04 2.99 1.05 1ci5A18 LYS 34 HE3 -0.53 0.03 -0.08 -0.04 2.99 2.37 1ci5A18 VAL 35 H 0.09 0.66 0.38 -0.55 8.24 8.82 1ci5A18 VAL 35 HA -0.10 0.19 0.80 -0.75 4.13 4.28 1ci5A18 VAL 35 HB 0.22 -0.06 -0.02 -0.04 2.12 2.22 1ci5A18 VAL 35 HG13 0.23 -0.01 -0.17 -0.04 0.97 0.98 1ci5A18 VAL 35 HG23 -0.00 -0.01 -0.31 -0.04 0.95 0.59 1ci5A18 ALA 36 H 0.33 0.35 0.31 -0.55 8.40 8.84 1ci5A18 ALA 36 HA 0.09 0.17 0.92 -0.75 4.34 4.77 1ci5A18 ALA 36 HB3 0.34 -0.00 -0.11 -0.04 1.41 1.60 1ci5A18 GLU 37 H 0.08 0.38 0.20 -0.55 8.60 8.71 1ci5A18 GLU 37 HA 0.26 0.14 0.90 -0.75 4.29 4.84 1ci5A18 GLU 37 HB2 0.55 -0.02 -0.08 -0.04 2.09 2.51 1ci5A18 GLU 37 HB3 0.31 0.02 0.09 -0.04 1.99 2.38 1ci5A18 GLU 37 HG2 0.16 0.28 0.08 -0.04 2.34 2.81 1ci5A18 GLU 37 HG3 0.19 -0.06 0.01 -0.04 2.34 2.43 1ci5A18 LEU 38 H 0.17 0.89 0.39 -0.55 8.37 9.27 1ci5A18 LEU 38 HA 0.18 0.40 1.13 -0.75 4.35 5.30 1ci5A18 LEU 38 HB2 0.17 -0.03 -0.09 -0.04 1.64 1.64 1ci5A18 LEU 38 HB3 0.10 -0.22 0.07 -0.04 1.64 1.55 1ci5A18 LEU 38 HG 0.06 0.17 -0.19 -0.04 1.64 1.63 1ci5A18 LEU 38 HD13 0.12 -0.06 -0.31 -0.04 0.93 0.65 1ci5A18 LEU 38 HD23 -0.01 0.00 -0.15 -0.04 0.89 0.70 1ci5A18 GLU 39 H 0.08 0.36 0.20 -0.55 8.60 8.69 1ci5A18 GLU 39 HA 0.04 0.07 0.62 -0.75 4.29 4.27 1ci5A18 GLU 39 HB2 0.06 0.19 -0.22 -0.04 2.09 2.07 1ci5A18 GLU 39 HB3 0.04 0.01 -0.01 -0.04 1.99 2.00 1ci5A18 GLU 39 HG2 0.03 -0.09 0.06 -0.04 2.34 2.30 1ci5A18 GLU 39 HG3 0.03 0.02 0.05 -0.04 2.34 2.40 1ci5A18 ASN 40 H 0.03 0.21 0.14 -0.55 8.53 8.37 1ci5A18 ASN 40 HA 0.02 0.03 0.37 -0.75 4.76 4.43 1ci5A18 ASN 40 HB2 0.02 0.18 0.04 -0.04 2.88 3.09 1ci5A18 ASN 40 HB3 0.02 0.01 0.18 -0.04 2.79 2.96 1ci5A18 ASN 40 HD21 0.02 0.04 -0.05 -0.04 7.03 6.99 1ci5A18 ASN 40 HD22 0.01 0.00 -0.04 -0.04 7.74 7.67 1ci5A18 SER 41 H 0.03 0.14 -0.04 -0.55 8.46 8.05 1ci5A18 SER 41 HA 0.03 0.01 0.27 -0.75 4.49 4.04 1ci5A18 SER 41 HB2 0.02 -0.03 0.18 -0.04 3.95 4.08 1ci5A18 SER 41 HB3 0.02 -0.07 -0.14 -0.04 3.93 3.71 1ci5A18 GLU 42 H 0.05 0.07 -0.75 -0.55 8.60 7.42 1ci5A18 GLU 42 HA 0.05 0.14 0.99 -0.75 4.29 4.73 1ci5A18 GLU 42 HB2 0.03 0.22 0.07 -0.04 2.09 2.36 1ci5A18 GLU 42 HB3 0.03 -0.07 0.13 -0.04 1.99 2.03 1ci5A18 GLU 42 HG2 -0.00 -0.04 -0.04 -0.04 2.34 2.22 1ci5A18 GLU 42 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 1ci5A18 PHE 43 H 0.14 0.23 0.12 -0.55 8.34 8.28 1ci5A18 PHE 43 HA -0.02 0.28 1.04 -0.75 4.62 5.17 1ci5A18 PHE 43 HB2 -0.03 -0.01 -0.08 -0.04 3.15 2.99 1ci5A18 PHE 43 HB3 -0.03 0.02 0.11 -0.04 3.06 3.12 1ci5A18 PHE 43 HD2 -0.01 0.06 -0.10 -0.04 7.28 7.18 1ci5A18 PHE 43 HE2 0.00 0.05 -0.12 -0.04 7.38 7.27 1ci5A18 PHE 43 HZ -0.02 -0.04 -0.29 -0.04 7.32 6.93 1ci5A18 ARG 44 H -0.28 0.58 0.29 -0.55 8.46 8.50 1ci5A18 ARG 44 HA -0.62 0.04 0.73 -0.75 4.34 3.73 1ci5A18 ARG 44 HB2 -0.22 0.03 -0.30 -0.04 1.90 1.37 1ci5A18 ARG 44 HB3 -0.36 0.01 -0.02 -0.04 1.80 1.39 1ci5A18 ARG 44 HG2 -0.33 0.11 0.02 -0.04 1.67 1.42 1ci5A18 ARG 44 HG3 -0.24 -0.01 0.15 -0.04 1.67 1.53 1ci5A18 ARG 44 HD2 -0.12 -0.02 0.01 -0.04 3.22 3.05 1ci5A18 ARG 44 HD3 -0.12 0.01 -0.04 -0.04 3.22 3.03 1ci5A18 ALA 45 H -0.48 0.10 0.20 -0.55 8.40 7.68 1ci5A18 ALA 45 HA -0.39 0.11 1.04 -0.75 4.34 4.36 1ci5A18 ALA 45 HB3 -0.04 -0.01 0.07 -0.04 1.41 1.39 1ci5A18 PHE 46 H 0.11 0.59 0.11 -0.55 8.34 8.61 1ci5A18 PHE 46 HA -0.01 0.18 0.87 -0.75 4.62 4.90 1ci5A18 PHE 46 HB2 -0.05 0.18 -0.02 -0.04 3.15 3.23 1ci5A18 PHE 46 HB3 -0.03 -0.07 0.16 -0.04 3.06 3.07 1ci5A18 PHE 46 HD2 -0.01 0.00 -0.33 -0.04 7.28 6.90 1ci5A18 PHE 46 HE2 0.01 0.01 -0.31 -0.04 7.38 7.05 1ci5A18 PHE 46 HZ 0.00 0.03 -0.10 -0.04 7.32 7.21 1ci5A18 SER 47 H 0.17 0.16 0.18 -0.55 8.46 8.42 1ci5A18 SER 47 HA 0.05 0.04 0.36 -0.75 4.49 4.19 1ci5A18 SER 47 HB2 -0.10 0.20 -0.23 -0.04 3.95 3.78 1ci5A18 SER 47 HB3 -0.05 0.03 0.24 -0.04 3.93 4.10 1ci5A18 SER 48 H 0.09 -0.01 -0.55 -0.55 8.46 7.44 1ci5A18 SER 48 HA 0.06 -0.02 0.21 -0.75 4.49 3.99 1ci5A18 SER 48 HB2 0.10 0.09 0.17 -0.04 3.95 4.26 1ci5A18 SER 48 HB3 0.06 -0.03 0.06 -0.04 3.93 3.97 1ci5A18 PHE 49 H 0.25 0.76 -0.40 -0.55 8.34 8.40 1ci5A18 PHE 49 HA 0.04 0.12 0.45 -0.75 4.62 4.48 1ci5A18 PHE 49 HB2 0.06 0.32 0.14 -0.04 3.15 3.63 1ci5A18 PHE 49 HB3 0.04 -0.15 -0.10 -0.04 3.06 2.81 1ci5A18 PHE 49 HD2 0.06 0.02 -0.08 -0.04 7.28 7.23 1ci5A18 PHE 49 HE2 0.10 -0.05 -0.04 -0.04 7.38 7.35 1ci5A18 PHE 49 HZ 0.12 -0.06 -0.04 -0.04 7.32 7.30 1ci5A18 LYS 50 H 0.07 0.04 -0.29 -0.55 8.42 7.68 1ci5A18 LYS 50 HA -0.03 -0.08 0.35 -0.75 4.32 3.81 1ci5A18 LYS 50 HB2 -0.06 0.06 0.05 -0.04 1.87 1.88 1ci5A18 LYS 50 HB3 -0.04 0.08 -0.08 -0.04 1.79 1.70 1ci5A18 LYS 50 HG2 -0.21 -0.06 0.18 -0.04 1.46 1.33 1ci5A18 LYS 50 HG3 -0.23 -0.00 0.20 -0.04 1.46 1.39 1ci5A18 LYS 50 HD2 -0.11 0.05 0.07 -0.04 1.69 1.66 1ci5A18 LYS 50 HD3 -0.07 0.03 0.04 -0.04 1.68 1.64 1ci5A18 LYS 50 HE2 -0.07 0.03 0.08 -0.04 2.99 2.99 1ci5A18 LYS 50 HE3 -0.22 -0.06 0.11 -0.04 2.99 2.78 1ci5A18 ASN 51 H 0.00 0.09 0.20 -0.55 8.53 8.28 1ci5A18 ASN 51 HA 0.01 -0.00 0.38 -0.75 4.76 4.40 1ci5A18 ASN 51 HB2 -0.01 -0.09 -0.36 -0.04 2.88 2.38 1ci5A18 ASN 51 HB3 -0.01 0.20 0.20 -0.04 2.79 3.15 1ci5A18 ASN 51 HD21 -0.01 0.06 0.03 -0.04 7.03 7.07 1ci5A18 ASN 51 HD22 -0.02 -0.04 0.04 -0.04 7.74 7.68 1ci5A18 ARG 52 H 0.03 0.03 -0.38 -0.55 8.46 7.60 1ci5A18 ARG 52 HA 0.06 0.10 0.66 -0.75 4.34 4.41 1ci5A18 ARG 52 HB2 -0.17 0.19 0.07 -0.04 1.90 1.94 1ci5A18 ARG 52 HB3 -0.05 -0.02 0.17 -0.04 1.80 1.86 1ci5A18 ARG 52 HG2 -0.03 0.12 -0.22 -0.04 1.67 1.50 1ci5A18 ARG 52 HG3 -0.04 0.17 -0.32 -0.04 1.67 1.44 1ci5A18 ARG 52 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.10 1ci5A18 ARG 52 HD3 -0.11 0.04 0.02 -0.04 3.22 3.13 1ci5A18 VAL 53 H 0.15 0.01 0.10 -0.55 8.24 7.95 1ci5A18 VAL 53 HA 0.11 0.23 0.94 -0.75 4.13 4.66 1ci5A18 VAL 53 HB 0.19 -0.06 -0.10 -0.04 2.12 2.12 1ci5A18 VAL 53 HG13 0.16 0.08 -0.30 -0.04 0.97 0.87 1ci5A18 VAL 53 HG23 0.21 -0.02 -0.15 -0.04 0.95 0.95 1ci5A18 TYR 54 H 0.08 0.43 0.08 -0.55 8.29 8.33 1ci5A18 TYR 54 HA 0.07 0.13 0.80 -0.75 4.56 4.80 1ci5A18 TYR 54 HB2 0.22 0.05 -0.20 -0.04 3.06 3.10 1ci5A18 TYR 54 HB3 -0.07 0.04 0.14 -0.04 2.98 3.05 1ci5A18 TYR 54 HD2 -0.00 -0.00 -0.05 -0.04 7.15 7.06 1ci5A18 TYR 54 HE2 -0.01 -0.02 -0.10 -0.04 6.85 6.69 1ci5A18 LEU 55 H -1.01 0.18 0.00 -0.55 8.37 6.99 1ci5A18 LEU 55 HA -0.48 0.14 0.94 -0.75 4.35 4.20 1ci5A18 LEU 55 HB2 -0.39 -0.10 -0.07 -0.04 1.64 1.05 1ci5A18 LEU 55 HB3 -1.82 -0.03 -0.03 -0.04 1.64 -0.28 1ci5A18 LEU 55 HG -0.21 0.27 -0.13 -0.04 1.64 1.53 1ci5A18 LEU 55 HD13 0.20 0.01 -0.16 -0.04 0.93 0.93 1ci5A18 LEU 55 HD23 -0.07 -0.03 -0.26 -0.04 0.89 0.49 1ci5A18 ASP 56 H -0.31 0.96 0.19 -0.55 8.40 8.69 1ci5A18 ASP 56 HA -0.38 0.12 0.52 -0.75 4.63 4.14 1ci5A18 ASP 56 HB2 -0.13 0.09 -0.01 -0.04 2.71 2.62 1ci5A18 ASP 56 HB3 -0.07 -0.25 0.08 -0.04 2.70 2.42 1ci5A18 THR 57 H -0.15 0.20 0.09 -0.55 8.28 7.87 1ci5A18 THR 57 HA -0.07 0.23 0.68 -0.75 4.39 4.48 1ci5A18 THR 57 HB -0.09 0.04 0.02 -0.04 4.32 4.25 1ci5A18 THR 57 HG23 -0.04 0.01 0.02 -0.04 1.22 1.17 1ci5A18 LYS 58 H -0.04 -0.05 -0.61 -0.55 8.42 7.17 1ci5A18 LYS 58 HA -0.00 0.29 0.92 -0.75 4.32 4.77 1ci5A18 LYS 58 HB2 -0.01 -0.04 -0.10 -0.04 1.87 1.69 1ci5A18 LYS 58 HB3 0.01 -0.10 0.09 -0.04 1.79 1.75 1ci5A18 LYS 58 HG2 0.01 0.00 -0.04 -0.04 1.46 1.39 1ci5A18 LYS 58 HG3 0.01 0.06 -0.04 -0.04 1.46 1.45 1ci5A18 LYS 58 HD2 0.00 0.11 0.05 -0.04 1.69 1.81 1ci5A18 LYS 58 HD3 0.00 -0.04 -0.05 -0.04 1.68 1.56 1ci5A18 LYS 58 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1ci5A18 LYS 58 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 1ci5A18 SER 59 H 0.02 0.02 0.12 -0.55 8.46 8.06 1ci5A18 SER 59 HA 0.02 0.41 0.92 -0.75 4.49 5.10 1ci5A18 SER 59 HB2 0.05 -0.09 0.11 -0.04 3.95 3.97 1ci5A18 SER 59 HB3 0.07 -0.08 0.19 -0.04 3.93 4.07 1ci5A18 GLY 60 H 0.02 0.00 -0.17 -0.55 8.43 7.74 1ci5A18 GLY 60 HA2 0.08 0.14 0.28 -0.51 4.01 4.00 1ci5A18 GLY 60 HA3 0.10 0.11 0.45 -0.51 4.01 4.16 1ci5A18 SER 61 H 0.08 -0.17 -0.43 -0.55 8.46 7.40 1ci5A18 SER 61 HA 0.19 0.32 0.36 -0.75 4.49 4.60 1ci5A18 SER 61 HB2 -0.02 -0.03 -0.10 -0.04 3.95 3.76 1ci5A18 SER 61 HB3 0.04 0.02 -0.06 -0.04 3.93 3.89 1ci5A18 LEU 62 H -0.38 0.40 0.20 -0.55 8.37 8.05 1ci5A18 LEU 62 HA -0.43 0.14 0.99 -0.75 4.35 4.30 1ci5A18 LEU 62 HB2 -1.61 0.10 -0.10 -0.04 1.64 -0.01 1ci5A18 LEU 62 HB3 -1.91 0.01 0.07 -0.04 1.64 -0.23 1ci5A18 LEU 62 HG -0.49 0.00 -0.35 -0.04 1.64 0.77 1ci5A18 LEU 62 HD13 -0.20 -0.02 -0.21 -0.04 0.93 0.46 1ci5A18 LEU 62 HD23 -0.76 0.00 -0.12 -0.04 0.89 -0.03 1ci5A18 THR 63 H -0.23 0.50 0.08 -0.55 8.28 8.09 1ci5A18 THR 63 HA -0.15 0.26 1.24 -0.75 4.39 4.99 1ci5A18 THR 63 HB 0.08 0.05 0.19 -0.04 4.32 4.59 1ci5A18 THR 63 HG23 -0.34 0.04 -0.14 -0.04 1.22 0.74 1ci5A18 ILE 64 H -0.07 0.31 0.19 -0.55 8.25 8.13 1ci5A18 ILE 64 HA -0.09 0.09 0.81 -0.75 4.18 4.22 1ci5A18 ILE 64 HB 0.01 -0.04 -0.02 -0.04 1.89 1.79 1ci5A18 ILE 64 HG12 -0.08 -0.06 -0.12 -0.04 1.49 1.19 1ci5A18 ILE 64 HG13 -0.13 -0.04 -0.09 -0.04 1.21 0.91 1ci5A18 ILE 64 HG23 -0.04 0.07 0.02 -0.04 0.93 0.95 1ci5A18 ILE 64 HD13 -0.05 0.01 -0.08 -0.04 0.88 0.72 1ci5A18 TYR 65 H -0.02 0.58 0.37 -0.55 8.29 8.67 1ci5A18 TYR 65 HA -0.01 0.10 0.93 -0.75 4.56 4.82 1ci5A18 TYR 65 HB2 -0.04 0.12 0.05 -0.04 3.06 3.15 1ci5A18 TYR 65 HB3 -0.02 -0.04 0.01 -0.04 2.98 2.89 1ci5A18 TYR 65 HD2 -0.00 -0.04 -0.26 -0.04 7.15 6.81 1ci5A18 TYR 65 HE2 -0.04 -0.03 -0.15 -0.04 6.85 6.58 1ci5A18 ASN 66 H 0.18 0.15 0.04 -0.55 8.53 8.36 1ci5A18 ASN 66 HA 0.13 -0.11 0.44 -0.75 4.76 4.46 1ci5A18 ASN 66 HB2 0.07 -0.02 -0.07 -0.04 2.88 2.82 1ci5A18 ASN 66 HB3 0.02 0.16 0.19 -0.04 2.79 3.11 1ci5A18 ASN 66 HD21 0.05 0.01 -0.15 -0.04 7.03 6.90 1ci5A18 ASN 66 HD22 0.17 -0.04 -0.05 -0.04 7.74 7.78 1ci5A18 LEU 67 H 0.04 -0.04 0.24 -0.55 8.37 8.07 1ci5A18 LEU 67 HA 0.03 0.27 0.85 -0.75 4.35 4.75 1ci5A18 LEU 67 HB2 0.01 0.00 -0.25 -0.04 1.64 1.36 1ci5A18 LEU 67 HB3 0.05 -0.04 -0.08 -0.04 1.64 1.54 1ci5A18 LEU 67 HG 0.03 0.08 -0.49 -0.04 1.64 1.22 1ci5A18 LEU 67 HD13 0.01 0.05 -0.36 -0.04 0.93 0.59 1ci5A18 LEU 67 HD23 0.06 -0.00 -0.25 -0.04 0.89 0.66 1ci5A18 THR 68 H 0.04 0.17 0.15 -0.55 8.28 8.09 1ci5A18 THR 68 HA -0.12 0.22 0.72 -0.75 4.39 4.45 1ci5A18 THR 68 HB -0.05 0.10 0.16 -0.04 4.32 4.49 1ci5A18 THR 68 HG23 0.01 0.09 -0.29 -0.04 1.22 0.99 1ci5A18 SER 69 H -0.01 0.25 0.15 -0.55 8.46 8.30 1ci5A18 SER 69 HA 0.05 0.17 0.53 -0.75 4.49 4.48 1ci5A18 SER 69 HB2 0.03 0.05 0.01 -0.04 3.95 4.00 1ci5A18 SER 69 HB3 0.03 0.08 0.13 -0.04 3.93 4.13 1ci5A18 SER 70 H 0.05 -0.04 -0.34 -0.55 8.46 7.58 1ci5A18 SER 70 HA 0.06 0.25 0.66 -0.75 4.49 4.70 1ci5A18 SER 70 HB2 0.05 -0.04 0.02 -0.04 3.95 3.93 1ci5A18 SER 70 HB3 0.08 0.04 -0.09 -0.04 3.93 3.92 1ci5A18 ASP 71 H 0.10 -0.00 -0.31 -0.55 8.40 7.64 1ci5A18 ASP 71 HA 0.22 0.16 0.39 -0.75 4.63 4.64 1ci5A18 ASP 71 HB2 0.14 0.02 0.02 -0.04 2.71 2.85 1ci5A18 ASP 71 HB3 0.26 0.07 0.02 -0.04 2.70 3.00 1ci5A18 GLU 72 H 0.13 0.05 -0.69 -0.55 8.60 7.55 1ci5A18 GLU 72 HA 0.22 0.19 0.36 -0.75 4.29 4.31 1ci5A18 GLU 72 HB2 0.18 -0.16 0.16 -0.04 2.09 2.23 1ci5A18 GLU 72 HB3 0.17 0.14 0.17 -0.04 1.99 2.43 1ci5A18 GLU 72 HG2 0.46 0.32 0.20 -0.04 2.34 3.28 1ci5A18 GLU 72 HG3 0.37 -0.11 0.18 -0.04 2.34 2.74 1ci5A18 ASP 73 H 0.20 0.68 0.30 -0.55 8.40 9.03 1ci5A18 ASP 73 HA -0.18 0.14 0.83 -0.75 4.63 4.67 1ci5A18 ASP 73 HB2 -0.22 0.05 -0.12 -0.04 2.71 2.37 1ci5A18 ASP 73 HB3 -0.28 -0.07 0.00 -0.04 2.70 2.31 1ci5A18 GLU 74 H -0.50 0.13 0.15 -0.55 8.60 7.83 1ci5A18 GLU 74 HA -0.56 0.00 0.68 -0.75 4.29 3.66 1ci5A18 GLU 74 HB2 -0.20 0.08 -0.06 -0.04 2.09 1.87 1ci5A18 GLU 74 HB3 -0.85 -0.00 0.06 -0.04 1.99 1.16 1ci5A18 GLU 74 HG2 -0.25 0.01 0.10 -0.04 2.34 2.17 1ci5A18 GLU 74 HG3 -0.26 -0.09 0.24 -0.04 2.34 2.19 1ci5A18 TYR 75 H 0.31 0.49 0.35 -0.55 8.29 8.88 1ci5A18 TYR 75 HA -0.01 0.17 1.02 -0.75 4.56 4.98 1ci5A18 TYR 75 HB2 0.20 0.12 0.25 -0.04 3.06 3.60 1ci5A18 TYR 75 HB3 0.08 0.00 0.15 -0.04 2.98 3.18 1ci5A18 TYR 75 HD2 -0.04 0.04 0.08 -0.04 7.15 7.19 1ci5A18 TYR 75 HE2 0.05 0.08 0.05 -0.04 6.85 6.99 1ci5A18 GLU 76 H 0.12 0.82 0.51 -0.55 8.60 9.50 1ci5A18 GLU 76 HA 0.00 0.30 1.20 -0.75 4.29 5.04 1ci5A18 GLU 76 HB2 -0.05 -0.05 0.05 -0.04 2.09 1.99 1ci5A18 GLU 76 HB3 -0.09 0.02 0.02 -0.04 1.99 1.90 1ci5A18 GLU 76 HG2 -0.03 0.07 -0.11 -0.04 2.34 2.23 1ci5A18 GLU 76 HG3 0.00 0.01 -0.29 -0.04 2.34 2.02 1ci5A18 MET 77 H -0.30 0.68 0.37 -0.55 8.47 8.67 1ci5A18 MET 77 HA -0.67 0.29 1.11 -0.75 4.52 4.49 1ci5A18 MET 77 HB2 -1.39 0.01 -0.03 -0.04 2.15 0.70 1ci5A18 MET 77 HB3 -3.15 0.01 -0.12 -0.04 2.03 -1.27 1ci5A18 MET 77 HG2 -0.89 0.02 -0.11 -0.04 2.63 1.61 1ci5A18 MET 77 HG3 -0.50 -0.22 0.24 -0.04 2.56 2.04 1ci5A18 MET 77 HE3 -0.33 -0.01 -0.25 -0.04 2.10 1.47 1ci5A18 GLU 78 H -0.33 0.80 0.45 -0.55 8.60 8.98 1ci5A18 GLU 78 HA -0.17 0.23 1.10 -0.75 4.29 4.71 1ci5A18 GLU 78 HB2 -0.13 -0.02 0.03 -0.04 2.09 1.93 1ci5A18 GLU 78 HB3 -0.10 -0.05 0.04 -0.04 1.99 1.85 1ci5A18 GLU 78 HG2 -0.07 0.00 0.04 -0.04 2.34 2.26 1ci5A18 GLU 78 HG3 -0.09 0.19 0.16 -0.04 2.34 2.56 1ci5A18 SER 79 H -0.10 0.42 0.19 -0.55 8.46 8.43 1ci5A18 SER 79 HA -0.06 0.29 0.66 -0.75 4.49 4.63 1ci5A18 SER 79 HB2 -0.12 -0.03 -0.39 -0.04 3.95 3.36 1ci5A18 SER 79 HB3 -0.06 -0.26 -0.09 -0.04 3.93 3.48 1ci5A18 PRO 80 HA -0.02 0.15 0.46 -0.51 4.44 4.51 1ci5A18 PRO 80 HB2 -0.01 0.06 0.02 -0.04 2.28 2.30 1ci5A18 PRO 80 HB3 -0.01 0.04 0.13 -0.04 2.02 2.13 1ci5A18 PRO 80 HG2 -0.01 -0.10 0.21 -0.04 2.03 2.08 1ci5A18 PRO 80 HG3 -0.01 0.02 0.16 -0.04 2.03 2.17 1ci5A18 PRO 80 HD2 -0.02 0.14 0.38 -0.04 3.68 4.13 1ci5A18 PRO 80 HD3 -0.02 0.20 0.26 -0.04 3.65 4.05 1ci5A18 ASN 81 H -0.02 0.06 0.00 -0.55 8.53 8.03 1ci5A18 ASN 81 HA -0.01 0.10 0.40 -0.75 4.76 4.49 1ci5A18 ASN 81 HB2 -0.01 -0.06 -0.02 -0.04 2.88 2.75 1ci5A18 ASN 81 HB3 -0.01 -0.01 -0.11 -0.04 2.79 2.63 1ci5A18 ASN 81 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.95 1ci5A18 ASN 81 HD22 -0.00 -0.00 -0.01 -0.04 7.74 7.69 1ci5A18 ILE 82 H -0.03 -0.12 -0.60 -0.55 8.25 6.95 1ci5A18 ILE 82 HA -0.03 -0.00 0.27 -0.75 4.18 3.67 1ci5A18 ILE 82 HB -0.07 0.04 -0.06 -0.04 1.89 1.75 1ci5A18 ILE 82 HG12 -0.05 -0.00 -0.13 -0.04 1.49 1.27 1ci5A18 ILE 82 HG13 -0.11 0.01 -0.16 -0.04 1.21 0.91 1ci5A18 ILE 82 HG23 -0.07 0.02 -0.35 -0.04 0.93 0.49 1ci5A18 ILE 82 HD13 -0.06 -0.03 -0.07 -0.04 0.88 0.68 1ci5A18 THR 83 H -0.02 0.04 0.10 -0.55 8.28 7.84 1ci5A18 THR 83 HA -0.02 0.17 0.48 -0.75 4.39 4.27 1ci5A18 THR 83 HB -0.01 -0.06 0.06 -0.04 4.32 4.27 1ci5A18 THR 83 HG23 -0.01 0.01 0.04 -0.04 1.22 1.22 1ci5A18 ASP 84 H -0.04 -0.08 -0.19 -0.55 8.40 7.55 1ci5A18 ASP 84 HA -0.04 0.19 0.56 -0.75 4.63 4.59 1ci5A18 ASP 84 HB2 -0.02 -0.06 -0.21 -0.04 2.71 2.38 1ci5A18 ASP 84 HB3 -0.03 0.02 0.11 -0.04 2.70 2.76 1ci5A18 SER 85 H -0.04 0.18 0.09 -0.55 8.46 8.14 1ci5A18 SER 85 HA -0.12 0.17 0.70 -0.75 4.49 4.47 1ci5A18 SER 85 HB2 -0.12 0.06 0.06 -0.04 3.95 3.91 1ci5A18 SER 85 HB3 -0.07 0.04 -0.37 -0.04 3.93 3.49 1ci5A18 MET 86 H -0.17 0.30 0.29 -0.55 8.47 8.34 1ci5A18 MET 86 HA 0.02 0.22 0.80 -0.75 4.52 4.81 1ci5A18 MET 86 HB2 -0.15 -0.02 0.07 -0.04 2.15 2.01 1ci5A18 MET 86 HB3 0.17 0.03 0.04 -0.04 2.03 2.22 1ci5A18 MET 86 HG2 0.02 0.04 -0.08 -0.04 2.63 2.57 1ci5A18 MET 86 HG3 -0.06 -0.05 -0.02 -0.04 2.56 2.39 1ci5A18 MET 86 HE3 0.01 -0.01 -0.11 -0.04 2.10 1.94 1ci5A18 LYS 87 H 0.16 0.26 0.24 -0.55 8.42 8.53 1ci5A18 LYS 87 HA 0.15 0.28 1.22 -0.75 4.32 5.22 1ci5A18 LYS 87 HB2 0.05 0.01 -0.06 -0.04 1.87 1.83 1ci5A18 LYS 87 HB3 0.09 0.03 0.22 -0.04 1.79 2.09 1ci5A18 LYS 87 HG2 0.08 0.29 -0.15 -0.04 1.46 1.64 1ci5A18 LYS 87 HG3 0.04 -0.05 -0.10 -0.04 1.46 1.31 1ci5A18 LYS 87 HD2 0.12 -0.04 -0.06 -0.04 1.69 1.68 1ci5A18 LYS 87 HD3 0.15 -0.08 -0.50 -0.04 1.68 1.21 1ci5A18 LYS 87 HE2 0.32 -0.06 -0.09 -0.04 2.99 3.12 1ci5A18 LYS 87 HE3 0.04 -0.01 -0.08 -0.04 2.99 2.90 1ci5A18 PHE 88 H 0.49 0.51 0.19 -0.55 8.34 8.97 1ci5A18 PHE 88 HA 0.19 0.26 1.19 -0.75 4.62 5.50 1ci5A18 PHE 88 HB2 0.67 -0.04 0.08 -0.04 3.15 3.82 1ci5A18 PHE 88 HB3 0.43 -0.02 -0.02 -0.04 3.06 3.42 1ci5A18 PHE 88 HD2 0.14 -0.10 -0.31 -0.04 7.28 6.96 1ci5A18 PHE 88 HE2 0.13 -0.08 -0.06 -0.04 7.38 7.33 1ci5A18 PHE 88 HZ 0.14 -0.06 -0.05 -0.04 7.32 7.31 1ci5A18 PHE 89 H 0.15 0.42 0.25 -0.55 8.34 8.60 1ci5A18 PHE 89 HA 0.07 -0.01 0.65 -0.75 4.62 4.58 1ci5A18 PHE 89 HB2 -0.10 0.02 0.05 -0.04 3.15 3.08 1ci5A18 PHE 89 HB3 -0.33 -0.07 0.07 -0.04 3.06 2.68 1ci5A18 PHE 89 HD2 -0.41 0.03 -0.29 -0.04 7.28 6.58 1ci5A18 PHE 89 HE2 -0.06 0.06 -0.12 -0.04 7.38 7.21 1ci5A18 PHE 89 HZ 0.05 0.02 -0.04 -0.04 7.32 7.31 1ci5A18 LEU 90 H 0.09 0.48 0.29 -0.55 8.37 8.68 1ci5A18 LEU 90 HA -0.01 0.10 0.87 -0.75 4.35 4.55 1ci5A18 LEU 90 HB2 0.27 -0.01 0.02 -0.04 1.64 1.88 1ci5A18 LEU 90 HB3 0.40 0.17 0.24 -0.04 1.64 2.41 1ci5A18 LEU 90 HG 0.12 -0.07 -0.49 -0.04 1.64 1.17 1ci5A18 LEU 90 HD13 -0.19 -0.01 -0.26 -0.04 0.93 0.42 1ci5A18 LEU 90 HD23 0.12 -0.02 -0.15 -0.04 0.89 0.80 1ci5A18 TYR 91 H 0.05 0.45 0.15 -0.55 8.29 8.40 1ci5A18 TYR 91 HA 0.16 0.15 0.92 -0.75 4.56 5.04 1ci5A18 TYR 91 HB2 -0.04 0.13 0.20 -0.04 3.06 3.31 1ci5A18 TYR 91 HB3 0.04 -0.00 -0.05 -0.04 2.98 2.92 1ci5A18 TYR 91 HD2 -0.04 0.03 -0.03 -0.04 7.15 7.06 1ci5A18 TYR 91 HE2 -0.21 -0.00 -0.07 -0.04 6.85 6.53 1ci5A18 VAL 92 H 0.24 0.20 0.08 -0.55 8.24 8.21 1ci5A18 VAL 92 HA 0.10 0.06 0.47 -0.75 4.13 4.00 1ci5A18 VAL 92 HB 0.09 -0.02 0.04 -0.04 2.12 2.19 1ci5A18 VAL 92 HG13 0.02 -0.08 -0.34 -0.04 0.97 0.54 1ci5A18 VAL 92 HG23 0.12 -0.09 -0.25 -0.04 0.95 0.69 1ci5A18 GLY 93 H 0.06 0.33 0.08 -0.55 8.43 8.36 1ci5A18 GLY 93 HA2 0.04 0.22 0.90 -0.51 4.01 4.66 1ci5A18 GLY 93 HA3 0.05 0.05 0.34 -0.51 4.01 3.94 1ci5A18 GLU 94 H 0.02 0.15 0.17 -0.55 8.60 8.39 1ci5A18 GLU 94 HA 0.01 0.13 0.68 -0.75 4.29 4.36 1ci5A18 GLU 94 HB2 0.01 -0.02 0.15 -0.04 2.09 2.19 1ci5A18 GLU 94 HB3 0.02 0.08 -0.04 -0.04 1.99 2.00 1ci5A18 GLU 94 HG2 0.02 0.04 0.05 -0.04 2.34 2.41 1ci5A18 GLU 94 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.27 1ci5A18 SER 95 H 0.02 -0.00 -0.02 -0.55 8.46 7.91 1ci5A18 SER 95 HA 0.03 0.15 0.13 -0.75 4.49 4.04 1ci5A18 SER 95 HB2 0.03 0.24 0.11 -0.04 3.95 4.29 1ci5A18 SER 95 HB3 0.02 -0.06 -0.22 -0.04 3.93 3.62