============================================================================= 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 2.760 -11.288 6.538 -99.200 -91.000 TYR 10 0.840 -15.259 -10.370 2.552 -99.200 -91.000 PHE 15 1.000 0.096 -3.206 -1.099 -99.200 -91.000 HIS 16 0.900 4.061 0.799 5.765 -99.200 -91.000 TRP 28 1.040 1.997 2.412 -4.958 -99.200 -91.000 TRP6 28 1.020 2.935 0.506 -3.932 -99.200 -91.000 PHE 43 1.000 -4.358 8.369 -4.375 -99.200 -91.000 PHE 46 1.000 -4.447 5.237 -13.435 -99.200 -91.000 PHE 49 1.000 -8.028 -1.690 -6.989 -99.200 -91.000 TYR 54 0.840 -4.886 6.440 3.474 -99.200 -91.000 TYR 65 0.840 -9.024 1.523 3.399 -99.200 -91.000 TYR 75 0.840 -1.463 -5.376 -5.508 -99.200 -91.000 PHE 88 1.000 6.654 -3.719 -0.084 -99.200 -91.000 PHE 89 1.000 3.054 -12.574 -4.920 -99.200 -91.000 TYR 91 0.840 1.471 -14.421 -0.934 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ci5A13 SER 1 HA 0.01 -0.05 0.24 -0.75 4.49 3.94 1ci5A13 SER 1 HB2 -0.00 -0.07 0.08 -0.04 3.95 3.92 1ci5A13 SER 1 HB3 0.00 -0.00 -0.01 -0.04 3.93 3.87 1ci5A13 SER 2 H -0.01 0.11 0.14 -0.55 8.46 8.15 1ci5A13 SER 2 HA -0.01 0.18 0.93 -0.75 4.49 4.84 1ci5A13 SER 2 HB2 -0.00 -0.07 0.16 -0.04 3.95 4.00 1ci5A13 SER 2 HB3 0.00 0.00 0.14 -0.04 3.93 4.03 1ci5A13 GLN 3 H -0.26 0.42 0.37 -0.55 8.47 8.45 1ci5A13 GLN 3 HA -0.22 0.13 0.84 -0.75 4.36 4.35 1ci5A13 GLN 3 HB2 -0.65 0.04 -0.19 -0.04 2.15 1.31 1ci5A13 GLN 3 HB3 -1.61 -0.05 0.02 -0.04 2.02 0.34 1ci5A13 GLN 3 HG2 -0.23 -0.01 0.11 -0.04 2.40 2.23 1ci5A13 GLN 3 HG3 -0.18 0.04 0.02 -0.04 2.39 2.22 1ci5A13 GLN 3 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.93 1ci5A13 GLN 3 HE22 0.10 -0.05 -0.02 -0.04 7.69 7.68 1ci5A13 GLN 4 H -0.15 0.16 0.18 -0.55 8.47 8.11 1ci5A13 GLN 4 HA 0.07 0.19 0.90 -0.75 4.36 4.76 1ci5A13 GLN 4 HB2 -0.16 -0.03 0.11 -0.04 2.15 2.02 1ci5A13 GLN 4 HB3 -0.07 0.09 0.04 -0.04 2.02 2.03 1ci5A13 GLN 4 HG2 0.17 0.02 -0.02 -0.04 2.40 2.54 1ci5A13 GLN 4 HG3 0.08 -0.10 -0.07 -0.04 2.39 2.26 1ci5A13 GLN 4 HE21 -0.29 0.02 -0.03 -0.04 6.97 6.63 1ci5A13 GLN 4 HE22 -0.10 -0.01 -0.01 -0.04 7.69 7.53 1ci5A13 ILE 5 H 0.06 0.98 0.43 -0.55 8.25 9.17 1ci5A13 ILE 5 HA -0.37 0.17 0.95 -0.75 4.18 4.18 1ci5A13 ILE 5 HB 0.20 -0.08 -0.05 -0.04 1.89 1.92 1ci5A13 ILE 5 HG12 0.16 0.03 -0.27 -0.04 1.49 1.37 1ci5A13 ILE 5 HG13 0.58 -0.01 -0.12 -0.04 1.21 1.62 1ci5A13 ILE 5 HG23 0.14 0.04 0.01 -0.04 0.93 1.07 1ci5A13 ILE 5 HD13 0.19 0.03 -0.11 -0.04 0.88 0.95 1ci5A13 TYR 6 H -0.16 0.17 0.18 -0.55 8.29 7.92 1ci5A13 TYR 6 HA 0.08 0.17 0.98 -0.75 4.56 5.04 1ci5A13 TYR 6 HB2 0.03 -0.01 0.11 -0.04 3.06 3.15 1ci5A13 TYR 6 HB3 0.01 0.02 0.05 -0.04 2.98 3.02 1ci5A13 TYR 6 HD2 -0.02 0.01 0.00 -0.04 7.15 7.10 1ci5A13 TYR 6 HE2 -0.04 -0.00 -0.01 -0.04 6.85 6.76 1ci5A13 GLY 7 H 0.17 0.58 0.33 -0.55 8.43 8.96 1ci5A13 GLY 7 HA2 0.08 0.23 0.85 -0.51 4.01 4.65 1ci5A13 GLY 7 HA3 0.08 -0.02 0.18 -0.51 4.01 3.74 1ci5A13 VAL 8 H 0.03 0.25 0.05 -0.55 8.24 8.02 1ci5A13 VAL 8 HA 0.00 0.02 0.78 -0.75 4.13 4.18 1ci5A13 VAL 8 HB -0.01 0.23 -0.25 -0.04 2.12 2.05 1ci5A13 VAL 8 HG13 0.02 -0.04 -0.44 -0.04 0.97 0.48 1ci5A13 VAL 8 HG23 0.03 -0.01 -0.09 -0.04 0.95 0.84 1ci5A13 LYS 9 H -0.11 0.71 0.20 -0.55 8.42 8.66 1ci5A13 LYS 9 HA -0.20 0.00 0.21 -0.75 4.32 3.57 1ci5A13 LYS 9 HB2 -0.42 0.07 0.14 -0.04 1.87 1.62 1ci5A13 LYS 9 HB3 -1.36 0.03 -0.01 -0.04 1.79 0.42 1ci5A13 LYS 9 HG2 -0.16 -0.07 -0.23 -0.04 1.46 0.95 1ci5A13 LYS 9 HG3 -0.18 0.02 -0.12 -0.04 1.46 1.14 1ci5A13 LYS 9 HD2 -0.38 0.12 0.08 -0.04 1.69 1.47 1ci5A13 LYS 9 HD3 -0.09 -0.25 -0.00 -0.04 1.68 1.30 1ci5A13 LYS 9 HE2 -0.13 0.01 -0.04 -0.04 2.99 2.80 1ci5A13 LYS 9 HE3 -0.23 0.05 -0.01 -0.04 2.99 2.76 1ci5A13 TYR 10 H -0.07 0.47 0.33 -0.55 8.29 8.47 1ci5A13 TYR 10 HA 0.03 -0.01 0.45 -0.75 4.56 4.26 1ci5A13 TYR 10 HB2 0.02 0.19 0.20 -0.04 3.06 3.42 1ci5A13 TYR 10 HB3 0.02 -0.04 0.21 -0.04 2.98 3.13 1ci5A13 TYR 10 HD2 0.02 0.05 0.00 -0.04 7.15 7.18 1ci5A13 TYR 10 HE2 0.02 -0.01 -0.00 -0.04 6.85 6.82 1ci5A13 GLY 11 H 0.04 0.10 -0.13 -0.55 8.43 7.89 1ci5A13 GLY 11 HA2 0.08 0.20 0.93 -0.51 4.01 4.71 1ci5A13 GLY 11 HA3 0.04 0.06 0.31 -0.51 4.01 3.92 1ci5A13 ASN 12 H 0.02 0.18 0.20 -0.55 8.53 8.39 1ci5A13 ASN 12 HA -0.11 0.25 0.94 -0.75 4.76 5.08 1ci5A13 ASN 12 HB2 -0.39 0.12 0.08 -0.04 2.88 2.64 1ci5A13 ASN 12 HB3 0.10 -0.04 -0.02 -0.04 2.79 2.79 1ci5A13 ASN 12 HD21 0.18 0.02 -0.02 -0.04 7.03 7.16 1ci5A13 ASN 12 HD22 0.06 -0.00 -0.01 -0.04 7.74 7.76 1ci5A13 VAL 13 H -0.35 0.61 0.22 -0.55 8.24 8.17 1ci5A13 VAL 13 HA -0.16 0.09 0.57 -0.75 4.13 3.88 1ci5A13 VAL 13 HB -0.25 -0.01 -0.17 -0.04 2.12 1.65 1ci5A13 VAL 13 HG13 0.02 0.01 0.03 -0.04 0.97 0.99 1ci5A13 VAL 13 HG23 -0.07 0.02 -0.45 -0.04 0.95 0.42 1ci5A13 THR 14 H -0.27 0.21 0.18 -0.55 8.28 7.85 1ci5A13 THR 14 HA -0.81 0.30 1.15 -0.75 4.39 4.27 1ci5A13 THR 14 HB -0.40 -0.02 0.01 -0.04 4.32 3.87 1ci5A13 THR 14 HG23 -0.75 -0.02 -0.30 -0.04 1.22 0.10 1ci5A13 PHE 15 H -0.79 0.84 0.21 -0.55 8.34 8.05 1ci5A13 PHE 15 HA -0.19 0.18 0.94 -0.75 4.62 4.79 1ci5A13 PHE 15 HB2 -1.03 -0.14 0.25 -0.04 3.15 2.19 1ci5A13 PHE 15 HB3 -0.25 0.04 0.05 -0.04 3.06 2.86 1ci5A13 PHE 15 HD2 -0.63 0.03 -0.16 -0.04 7.28 6.48 1ci5A13 PHE 15 HE2 -0.41 -0.02 -0.16 -0.04 7.38 6.75 1ci5A13 PHE 15 HZ -0.58 0.01 -0.12 -0.04 7.32 6.58 1ci5A13 HIS 16 H -0.11 0.21 -0.04 -0.55 8.41 7.92 1ci5A13 HIS 16 HA -0.03 -0.06 0.40 -0.75 4.63 4.18 1ci5A13 HIS 16 HB2 0.13 0.05 0.00 -0.04 3.26 3.40 1ci5A13 HIS 16 HB3 0.04 0.02 -0.03 -0.04 3.20 3.19 1ci5A13 HIS 16 HD2 0.11 0.05 -0.01 -0.04 6.97 7.07 1ci5A13 HIS 16 HE1 -0.03 0.01 -0.07 -0.04 7.75 7.61 1ci5A13 VAL 17 H 0.12 0.09 0.11 -0.55 8.24 8.00 1ci5A13 VAL 17 HA 0.02 0.25 0.86 -0.75 4.13 4.51 1ci5A13 VAL 17 HB 0.07 0.26 0.10 -0.04 2.12 2.50 1ci5A13 VAL 17 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.77 1ci5A13 VAL 17 HG23 0.18 -0.01 -0.45 -0.04 0.95 0.63 1ci5A13 PRO 18 HA 0.05 0.08 0.36 -0.51 4.44 4.42 1ci5A13 PRO 18 HB2 0.04 0.01 0.22 -0.04 2.28 2.51 1ci5A13 PRO 18 HB3 0.07 0.03 0.08 -0.04 2.02 2.16 1ci5A13 PRO 18 HG2 0.05 0.01 0.07 -0.04 2.03 2.12 1ci5A13 PRO 18 HG3 0.10 0.08 0.06 -0.04 2.03 2.24 1ci5A13 PRO 18 HD2 0.07 0.09 0.12 -0.04 3.68 3.92 1ci5A13 PRO 18 HD3 0.16 0.17 0.06 -0.04 3.65 4.00 1ci5A13 SER 19 H 0.03 0.69 0.06 -0.55 8.46 8.70 1ci5A13 SER 19 HA 0.01 0.08 0.83 -0.75 4.49 4.65 1ci5A13 SER 19 HB2 0.00 -0.07 -0.10 -0.04 3.95 3.74 1ci5A13 SER 19 HB3 0.01 0.01 0.17 -0.04 3.93 4.09 1ci5A13 ASN 20 H 0.01 0.18 0.03 -0.55 8.53 8.20 1ci5A13 ASN 20 HA 0.01 0.02 0.30 -0.75 4.76 4.33 1ci5A13 ASN 20 HB2 0.01 0.02 0.13 -0.04 2.88 3.00 1ci5A13 ASN 20 HB3 0.01 -0.08 0.12 -0.04 2.79 2.80 1ci5A13 ASN 20 HD21 0.00 0.02 -0.22 -0.04 7.03 6.79 1ci5A13 ASN 20 HD22 0.00 -0.02 -0.05 -0.04 7.74 7.63 1ci5A13 GLN 21 H 0.00 -0.00 -0.06 -0.55 8.47 7.87 1ci5A13 GLN 21 HA 0.00 0.10 0.49 -0.75 4.36 4.20 1ci5A13 GLN 21 HB2 0.00 0.06 0.05 -0.04 2.15 2.22 1ci5A13 GLN 21 HB3 0.00 -0.05 0.07 -0.04 2.02 2.00 1ci5A13 GLN 21 HG2 0.00 -0.07 0.00 -0.04 2.40 2.29 1ci5A13 GLN 21 HG3 0.00 0.04 -0.21 -0.04 2.39 2.18 1ci5A13 GLN 21 HE21 -0.00 -0.04 -0.08 -0.04 6.97 6.81 1ci5A13 GLN 21 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.64 1ci5A13 PRO 22 HA 0.00 0.17 0.37 -0.51 4.44 4.47 1ci5A13 PRO 22 HB2 0.01 -0.05 -0.03 -0.04 2.28 2.17 1ci5A13 PRO 22 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 1ci5A13 PRO 22 HG2 0.01 0.01 0.08 -0.04 2.03 2.08 1ci5A13 PRO 22 HG3 0.01 0.05 0.10 -0.04 2.03 2.14 1ci5A13 PRO 22 HD2 0.00 0.05 0.18 -0.04 3.68 3.87 1ci5A13 PRO 22 HD3 0.00 0.16 0.24 -0.04 3.65 4.01 1ci5A13 LEU 23 H 0.00 0.78 0.22 -0.55 8.37 8.83 1ci5A13 LEU 23 HA 0.00 0.07 0.74 -0.75 4.35 4.41 1ci5A13 LEU 23 HB2 0.01 -0.05 -0.19 -0.04 1.64 1.37 1ci5A13 LEU 23 HB3 0.01 -0.04 -0.25 -0.04 1.64 1.32 1ci5A13 LEU 23 HG 0.00 0.19 -0.16 -0.04 1.64 1.63 1ci5A13 LEU 23 HD13 0.00 -0.06 -0.32 -0.04 0.93 0.52 1ci5A13 LEU 23 HD23 -0.02 -0.03 -0.05 -0.04 0.89 0.75 1ci5A13 LYS 24 H 0.01 0.21 0.11 -0.55 8.42 8.20 1ci5A13 LYS 24 HA 0.02 0.13 0.53 -0.75 4.32 4.25 1ci5A13 LYS 24 HB2 0.01 0.04 0.12 -0.04 1.87 2.00 1ci5A13 LYS 24 HB3 0.02 -0.09 0.00 -0.04 1.79 1.68 1ci5A13 LYS 24 HG2 0.01 0.05 -0.14 -0.04 1.46 1.34 1ci5A13 LYS 24 HG3 0.01 0.05 -0.01 -0.04 1.46 1.47 1ci5A13 LYS 24 HD2 0.02 0.06 -0.01 -0.04 1.69 1.71 1ci5A13 LYS 24 HD3 0.02 -0.18 0.07 -0.04 1.68 1.55 1ci5A13 LYS 24 HE2 0.02 -0.14 0.04 -0.04 2.99 2.87 1ci5A13 LYS 24 HE3 0.02 0.09 -0.08 -0.04 2.99 2.98 1ci5A13 GLU 25 H 0.01 0.07 -0.00 -0.55 8.60 8.13 1ci5A13 GLU 25 HA 0.04 0.39 0.83 -0.75 4.29 4.81 1ci5A13 GLU 25 HB2 0.02 -0.10 0.05 -0.04 2.09 2.01 1ci5A13 GLU 25 HB3 0.01 -0.01 0.10 -0.04 1.99 2.05 1ci5A13 GLU 25 HG2 0.03 0.02 0.07 -0.04 2.34 2.43 1ci5A13 GLU 25 HG3 0.04 0.20 0.33 -0.04 2.34 2.88 1ci5A13 VAL 26 H 0.07 0.37 0.21 -0.55 8.24 8.34 1ci5A13 VAL 26 HA -0.03 0.16 0.74 -0.75 4.13 4.25 1ci5A13 VAL 26 HB 0.04 -0.02 -0.39 -0.04 2.12 1.71 1ci5A13 VAL 26 HG13 0.21 -0.02 -0.13 -0.04 0.97 1.00 1ci5A13 VAL 26 HG23 -0.07 0.02 -0.08 -0.04 0.95 0.77 1ci5A13 LEU 27 H -0.07 0.56 0.18 -0.55 8.37 8.49 1ci5A13 LEU 27 HA 0.19 0.23 1.25 -0.75 4.35 5.27 1ci5A13 LEU 27 HB2 0.08 -0.01 0.08 -0.04 1.64 1.75 1ci5A13 LEU 27 HB3 -0.01 0.11 0.31 -0.04 1.64 2.01 1ci5A13 LEU 27 HG 0.01 -0.10 -0.17 -0.04 1.64 1.35 1ci5A13 LEU 27 HD13 0.19 0.02 0.00 -0.04 0.93 1.09 1ci5A13 LEU 27 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.82 1ci5A13 TRP 28 H 0.41 0.49 0.25 -0.55 7.97 8.58 1ci5A13 TRP 28 HA 0.07 0.25 1.06 -0.75 4.62 5.25 1ci5A13 TRP 28 HB2 0.16 -0.12 0.19 -0.04 3.23 3.43 1ci5A13 TRP 28 HB3 0.19 0.05 0.04 -0.04 3.23 3.47 1ci5A13 TRP 28 HD1 0.02 -0.04 -0.17 -0.04 7.22 6.99 1ci5A13 TRP 28 HE1 -0.07 0.59 0.03 -0.04 10.20 10.71 1ci5A13 TRP 28 HE3 0.14 0.10 -0.03 -0.04 7.59 7.75 1ci5A13 TRP 28 HZ2 -0.13 0.07 -0.09 -0.04 7.44 7.25 1ci5A13 TRP 28 HZ3 -0.18 -0.01 -0.13 -0.04 7.13 6.77 1ci5A13 TRP 28 HH2 -0.34 0.03 -0.11 -0.04 7.19 6.73 1ci5A13 LYS 29 H 0.15 0.97 0.45 -0.55 8.42 9.44 1ci5A13 LYS 29 HA 0.08 0.01 1.10 -0.75 4.32 4.76 1ci5A13 LYS 29 HB2 -0.03 -0.05 0.02 -0.04 1.87 1.77 1ci5A13 LYS 29 HB3 -0.04 0.14 0.05 -0.04 1.79 1.89 1ci5A13 LYS 29 HG2 0.01 -0.07 -0.40 -0.04 1.46 0.96 1ci5A13 LYS 29 HG3 -0.05 0.00 -0.12 -0.04 1.46 1.25 1ci5A13 LYS 29 HD2 -0.07 0.06 -0.13 -0.04 1.69 1.51 1ci5A13 LYS 29 HD3 -0.03 -0.03 -0.19 -0.04 1.68 1.39 1ci5A13 LYS 29 HE2 -0.05 -0.01 -0.08 -0.04 2.99 2.81 1ci5A13 LYS 29 HE3 -0.06 0.01 -0.09 -0.04 2.99 2.81 1ci5A13 LYS 30 H -0.07 0.68 0.14 -0.55 8.42 8.61 1ci5A13 LYS 30 HA -0.41 0.14 0.86 -0.75 4.32 4.16 1ci5A13 LYS 30 HB2 -0.18 -0.01 -0.21 -0.04 1.87 1.43 1ci5A13 LYS 30 HB3 -0.23 -0.01 -0.02 -0.04 1.79 1.48 1ci5A13 LYS 30 HG2 -0.45 -0.01 -0.28 -0.04 1.46 0.69 1ci5A13 LYS 30 HG3 -1.75 0.04 -0.11 -0.04 1.46 -0.40 1ci5A13 LYS 30 HD2 0.21 -0.01 -0.10 -0.04 1.69 1.75 1ci5A13 LYS 30 HD3 -0.20 -0.03 -0.12 -0.04 1.68 1.29 1ci5A13 LYS 30 HE2 -0.09 0.09 -0.12 -0.04 2.99 2.83 1ci5A13 LYS 30 HE3 0.29 -0.09 -0.15 -0.04 2.99 2.99 1ci5A13 GLN 31 H -0.24 0.32 0.11 -0.55 8.47 8.11 1ci5A13 GLN 31 HA -0.15 0.07 0.36 -0.75 4.36 3.88 1ci5A13 GLN 31 HB2 -0.14 0.21 0.23 -0.04 2.15 2.41 1ci5A13 GLN 31 HB3 -0.11 -0.03 0.20 -0.04 2.02 2.03 1ci5A13 GLN 31 HG2 -0.26 -0.05 -0.24 -0.04 2.40 1.80 1ci5A13 GLN 31 HG3 -0.16 0.07 -0.19 -0.04 2.39 2.07 1ci5A13 GLN 31 HE21 -0.07 -0.01 -0.00 -0.04 6.97 6.84 1ci5A13 GLN 31 HE22 -0.05 0.01 0.01 -0.04 7.69 7.62 1ci5A13 LYS 32 H -0.10 0.15 0.17 -0.55 8.42 8.08 1ci5A13 LYS 32 HA -0.08 0.19 0.71 -0.75 4.32 4.37 1ci5A13 LYS 32 HB2 -0.07 -0.02 0.14 -0.04 1.87 1.88 1ci5A13 LYS 32 HB3 -0.06 0.00 0.22 -0.04 1.79 1.91 1ci5A13 LYS 32 HG2 -0.05 -0.00 0.04 -0.04 1.46 1.40 1ci5A13 LYS 32 HG3 -0.06 0.04 0.04 -0.04 1.46 1.43 1ci5A13 LYS 32 HD2 -0.06 0.02 -0.05 -0.04 1.69 1.56 1ci5A13 LYS 32 HD3 -0.08 -0.02 -0.32 -0.04 1.68 1.22 1ci5A13 LYS 32 HE2 -0.07 -0.05 0.03 -0.04 2.99 2.87 1ci5A13 LYS 32 HE3 -0.05 0.02 0.01 -0.04 2.99 2.93 1ci5A13 ASP 33 H -0.12 0.35 -0.64 -0.55 8.40 7.44 1ci5A13 ASP 33 HA -0.11 0.15 0.82 -0.75 4.63 4.74 1ci5A13 ASP 33 HB2 -0.10 -0.06 -0.14 -0.04 2.71 2.37 1ci5A13 ASP 33 HB3 -0.15 0.07 -0.08 -0.04 2.70 2.50 1ci5A13 LYS 34 H -0.16 0.13 0.13 -0.55 8.42 7.97 1ci5A13 LYS 34 HA -0.07 0.13 0.85 -0.75 4.32 4.47 1ci5A13 LYS 34 HB2 -0.72 -0.06 0.00 -0.04 1.87 1.05 1ci5A13 LYS 34 HB3 -0.47 0.07 -0.01 -0.04 1.79 1.34 1ci5A13 LYS 34 HG2 -0.28 -0.06 -0.02 -0.04 1.46 1.06 1ci5A13 LYS 34 HG3 -0.61 0.02 -0.03 -0.04 1.46 0.80 1ci5A13 LYS 34 HD2 -0.16 0.03 -0.19 -0.04 1.69 1.33 1ci5A13 LYS 34 HD3 -0.18 0.03 -0.14 -0.04 1.68 1.34 1ci5A13 LYS 34 HE2 -0.36 0.00 -0.08 -0.04 2.99 2.52 1ci5A13 LYS 34 HE3 -0.12 0.02 -0.09 -0.04 2.99 2.76 1ci5A13 VAL 35 H 0.18 0.52 0.36 -0.55 8.24 8.75 1ci5A13 VAL 35 HA 0.08 0.18 0.82 -0.75 4.13 4.45 1ci5A13 VAL 35 HB 0.39 0.03 0.04 -0.04 2.12 2.54 1ci5A13 VAL 35 HG13 0.49 -0.02 -0.15 -0.04 0.97 1.24 1ci5A13 VAL 35 HG23 0.14 -0.01 -0.32 -0.04 0.95 0.72 1ci5A13 ALA 36 H 0.43 0.47 0.37 -0.55 8.40 9.12 1ci5A13 ALA 36 HA 0.28 0.15 0.91 -0.75 4.34 4.93 1ci5A13 ALA 36 HB3 0.46 0.01 -0.06 -0.04 1.41 1.78 1ci5A13 GLU 37 H 0.27 0.41 0.21 -0.55 8.60 8.94 1ci5A13 GLU 37 HA 0.27 0.23 1.01 -0.75 4.29 5.04 1ci5A13 GLU 37 HB2 0.52 -0.02 -0.15 -0.04 2.09 2.40 1ci5A13 GLU 37 HB3 0.25 0.04 0.10 -0.04 1.99 2.34 1ci5A13 GLU 37 HG2 0.16 0.09 -0.26 -0.04 2.34 2.29 1ci5A13 GLU 37 HG3 0.18 -0.03 0.01 -0.04 2.34 2.45 1ci5A13 LEU 38 H 0.17 0.85 0.39 -0.55 8.37 9.24 1ci5A13 LEU 38 HA 0.19 0.28 0.95 -0.75 4.35 5.02 1ci5A13 LEU 38 HB2 0.10 -0.00 -0.00 -0.04 1.64 1.69 1ci5A13 LEU 38 HB3 0.08 -0.21 0.08 -0.04 1.64 1.56 1ci5A13 LEU 38 HG 0.06 0.25 -0.22 -0.04 1.64 1.69 1ci5A13 LEU 38 HD13 0.14 -0.06 -0.35 -0.04 0.93 0.62 1ci5A13 LEU 38 HD23 0.01 0.01 -0.13 -0.04 0.89 0.74 1ci5A13 GLU 39 H 0.09 0.52 0.17 -0.55 8.60 8.83 1ci5A13 GLU 39 HA 0.05 0.05 0.71 -0.75 4.29 4.35 1ci5A13 GLU 39 HB2 0.07 0.02 -0.32 -0.04 2.09 1.82 1ci5A13 GLU 39 HB3 0.05 0.02 0.03 -0.04 1.99 2.06 1ci5A13 GLU 39 HG2 0.04 -0.07 0.06 -0.04 2.34 2.33 1ci5A13 GLU 39 HG3 0.05 0.03 0.03 -0.04 2.34 2.41 1ci5A13 ASN 40 H 0.04 0.18 0.08 -0.55 8.53 8.28 1ci5A13 ASN 40 HA 0.03 0.01 0.36 -0.75 4.76 4.40 1ci5A13 ASN 40 HB2 0.03 0.15 -0.13 -0.04 2.88 2.89 1ci5A13 ASN 40 HB3 0.02 0.03 0.18 -0.04 2.79 2.97 1ci5A13 ASN 40 HD21 0.02 0.05 -0.11 -0.04 7.03 6.95 1ci5A13 ASN 40 HD22 0.02 0.01 -0.03 -0.04 7.74 7.69 1ci5A13 SER 41 H 0.04 0.14 -0.03 -0.55 8.46 8.06 1ci5A13 SER 41 HA 0.05 0.02 0.26 -0.75 4.49 4.06 1ci5A13 SER 41 HB2 0.04 -0.02 0.17 -0.04 3.95 4.10 1ci5A13 SER 41 HB3 0.03 -0.07 -0.12 -0.04 3.93 3.72 1ci5A13 GLU 42 H 0.06 0.03 -0.87 -0.55 8.60 7.28 1ci5A13 GLU 42 HA 0.06 0.15 0.98 -0.75 4.29 4.74 1ci5A13 GLU 42 HB2 0.04 0.22 0.06 -0.04 2.09 2.36 1ci5A13 GLU 42 HB3 0.04 -0.09 0.21 -0.04 1.99 2.11 1ci5A13 GLU 42 HG2 0.01 -0.05 -0.05 -0.04 2.34 2.20 1ci5A13 GLU 42 HG3 0.02 0.02 0.07 -0.04 2.34 2.41 1ci5A13 PHE 43 H 0.17 0.23 0.05 -0.55 8.34 8.24 1ci5A13 PHE 43 HA 0.02 0.13 0.81 -0.75 4.62 4.82 1ci5A13 PHE 43 HB2 0.03 0.01 -0.05 -0.04 3.15 3.09 1ci5A13 PHE 43 HB3 0.02 0.03 0.09 -0.04 3.06 3.16 1ci5A13 PHE 43 HD2 0.04 0.02 -0.08 -0.04 7.28 7.22 1ci5A13 PHE 43 HE2 0.07 0.01 -0.11 -0.04 7.38 7.31 1ci5A13 PHE 43 HZ 0.04 -0.04 -0.15 -0.04 7.32 7.13 1ci5A13 ARG 44 H 0.12 0.44 0.24 -0.55 8.46 8.71 1ci5A13 ARG 44 HA -0.54 0.07 0.71 -0.75 4.34 3.83 1ci5A13 ARG 44 HB2 -0.28 0.01 0.02 -0.04 1.90 1.61 1ci5A13 ARG 44 HB3 -0.18 0.08 -0.17 -0.04 1.80 1.49 1ci5A13 ARG 44 HG2 -0.07 0.19 0.08 -0.04 1.67 1.83 1ci5A13 ARG 44 HG3 -0.31 -0.07 -0.02 -0.04 1.67 1.22 1ci5A13 ARG 44 HD2 -0.06 0.01 -0.10 -0.04 3.22 3.02 1ci5A13 ARG 44 HD3 -0.03 0.00 -0.05 -0.04 3.22 3.10 1ci5A13 ALA 45 H -0.39 0.14 0.19 -0.55 8.40 7.80 1ci5A13 ALA 45 HA -0.18 0.11 1.06 -0.75 4.34 4.57 1ci5A13 ALA 45 HB3 0.09 -0.01 0.04 -0.04 1.41 1.48 1ci5A13 PHE 46 H 0.27 0.54 0.09 -0.55 8.34 8.70 1ci5A13 PHE 46 HA 0.04 0.18 0.85 -0.75 4.62 4.93 1ci5A13 PHE 46 HB2 0.01 0.20 -0.02 -0.04 3.15 3.31 1ci5A13 PHE 46 HB3 0.02 -0.08 0.15 -0.04 3.06 3.11 1ci5A13 PHE 46 HD2 0.05 0.02 -0.32 -0.04 7.28 6.99 1ci5A13 PHE 46 HE2 0.06 0.02 -0.26 -0.04 7.38 7.16 1ci5A13 PHE 46 HZ 0.05 0.03 -0.11 -0.04 7.32 7.24 1ci5A13 SER 47 H 0.21 0.17 0.17 -0.55 8.46 8.46 1ci5A13 SER 47 HA 0.09 0.05 0.35 -0.75 4.49 4.23 1ci5A13 SER 47 HB2 0.01 0.03 -0.02 -0.04 3.95 3.92 1ci5A13 SER 47 HB3 -0.01 0.10 0.12 -0.04 3.93 4.10 1ci5A13 SER 48 H 0.11 0.04 -0.41 -0.55 8.46 7.66 1ci5A13 SER 48 HA 0.07 -0.01 0.23 -0.75 4.49 4.03 1ci5A13 SER 48 HB2 0.08 0.01 0.19 -0.04 3.95 4.19 1ci5A13 SER 48 HB3 0.06 -0.02 0.02 -0.04 3.93 3.95 1ci5A13 PHE 49 H 0.28 0.77 -0.50 -0.55 8.34 8.34 1ci5A13 PHE 49 HA 0.07 0.14 0.48 -0.75 4.62 4.56 1ci5A13 PHE 49 HB2 0.13 0.33 0.12 -0.04 3.15 3.69 1ci5A13 PHE 49 HB3 0.12 -0.08 -0.09 -0.04 3.06 2.97 1ci5A13 PHE 49 HD2 0.13 0.02 -0.08 -0.04 7.28 7.31 1ci5A13 PHE 49 HE2 0.17 -0.04 -0.04 -0.04 7.38 7.42 1ci5A13 PHE 49 HZ 0.16 -0.06 -0.05 -0.04 7.32 7.33 1ci5A13 LYS 50 H 0.10 0.10 -0.35 -0.55 8.42 7.71 1ci5A13 LYS 50 HA -0.01 0.02 0.33 -0.75 4.32 3.90 1ci5A13 LYS 50 HB2 -0.04 0.02 -0.01 -0.04 1.87 1.79 1ci5A13 LYS 50 HB3 -0.14 0.06 0.05 -0.04 1.79 1.72 1ci5A13 LYS 50 HG2 -0.21 -0.12 0.17 -0.04 1.46 1.26 1ci5A13 LYS 50 HG3 -0.07 -0.10 0.04 -0.04 1.46 1.29 1ci5A13 LYS 50 HD2 -0.05 0.11 0.02 -0.04 1.69 1.73 1ci5A13 LYS 50 HD3 -0.02 -0.06 -0.02 -0.04 1.68 1.53 1ci5A13 LYS 50 HE2 -0.06 -0.01 0.02 -0.04 2.99 2.91 1ci5A13 LYS 50 HE3 -0.13 -0.01 0.07 -0.04 2.99 2.88 1ci5A13 ASN 51 H 0.01 0.17 -0.43 -0.55 8.53 7.73 1ci5A13 ASN 51 HA -0.02 0.11 0.51 -0.75 4.76 4.60 1ci5A13 ASN 51 HB2 -0.01 0.10 0.02 -0.04 2.88 2.95 1ci5A13 ASN 51 HB3 -0.03 -0.00 0.13 -0.04 2.79 2.84 1ci5A13 ASN 51 HD21 -0.03 0.03 0.04 -0.04 7.03 7.02 1ci5A13 ASN 51 HD22 -0.03 -0.02 -0.00 -0.04 7.74 7.65 1ci5A13 ARG 52 H -0.05 0.57 -0.53 -0.55 8.46 7.90 1ci5A13 ARG 52 HA -0.02 0.14 0.85 -0.75 4.34 4.55 1ci5A13 ARG 52 HB2 -0.66 -0.04 0.16 -0.04 1.90 1.31 1ci5A13 ARG 52 HB3 -0.25 0.24 0.28 -0.04 1.80 2.03 1ci5A13 ARG 52 HG2 -0.08 -0.17 -0.48 -0.04 1.67 0.90 1ci5A13 ARG 52 HG3 -0.14 -0.02 -0.01 -0.04 1.67 1.46 1ci5A13 ARG 52 HD2 -0.05 0.06 -0.02 -0.04 3.22 3.17 1ci5A13 ARG 52 HD3 -0.04 -0.03 -0.11 -0.04 3.22 3.00 1ci5A13 VAL 53 H 0.07 0.34 -0.07 -0.55 8.24 8.03 1ci5A13 VAL 53 HA -0.00 0.11 0.86 -0.75 4.13 4.34 1ci5A13 VAL 53 HB 0.17 -0.17 -0.05 -0.04 2.12 2.02 1ci5A13 VAL 53 HG13 0.18 -0.01 -0.37 -0.04 0.97 0.73 1ci5A13 VAL 53 HG23 0.28 -0.01 -0.16 -0.04 0.95 1.02 1ci5A13 TYR 54 H -0.01 0.12 -0.01 -0.55 8.29 7.84 1ci5A13 TYR 54 HA 0.14 0.15 0.66 -0.75 4.56 4.75 1ci5A13 TYR 54 HB2 0.24 0.09 -0.13 -0.04 3.06 3.22 1ci5A13 TYR 54 HB3 -0.19 0.11 0.11 -0.04 2.98 2.96 1ci5A13 TYR 54 HD2 -0.03 0.02 -0.04 -0.04 7.15 7.06 1ci5A13 TYR 54 HE2 -0.01 -0.02 -0.07 -0.04 6.85 6.71 1ci5A13 LEU 55 H -0.19 0.14 -0.01 -0.55 8.37 7.75 1ci5A13 LEU 55 HA -0.54 0.01 0.62 -0.75 4.35 3.69 1ci5A13 LEU 55 HB2 -0.53 -0.09 0.01 -0.04 1.64 0.99 1ci5A13 LEU 55 HB3 -2.23 -0.01 0.01 -0.04 1.64 -0.64 1ci5A13 LEU 55 HG -0.35 0.10 -0.13 -0.04 1.64 1.22 1ci5A13 LEU 55 HD13 0.08 -0.00 -0.13 -0.04 0.93 0.83 1ci5A13 LEU 55 HD23 -0.46 0.01 -0.15 -0.04 0.89 0.25 1ci5A13 ASP 56 H -0.39 0.66 0.16 -0.55 8.40 8.29 1ci5A13 ASP 56 HA -0.35 0.16 0.48 -0.75 4.63 4.16 1ci5A13 ASP 56 HB2 -0.27 0.22 0.13 -0.04 2.71 2.75 1ci5A13 ASP 56 HB3 -0.13 -0.34 0.04 -0.04 2.70 2.23 1ci5A13 THR 57 H -0.09 0.15 0.07 -0.55 8.28 7.86 1ci5A13 THR 57 HA -0.06 0.27 0.82 -0.75 4.39 4.67 1ci5A13 THR 57 HB -0.02 0.08 -0.07 -0.04 4.32 4.27 1ci5A13 THR 57 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21 1ci5A13 LYS 58 H -0.04 -0.12 -0.21 -0.55 8.42 7.49 1ci5A13 LYS 58 HA -0.00 0.20 0.68 -0.75 4.32 4.45 1ci5A13 LYS 58 HB2 -0.01 0.10 -0.20 -0.04 1.87 1.72 1ci5A13 LYS 58 HB3 -0.01 -0.17 0.12 -0.04 1.79 1.69 1ci5A13 LYS 58 HG2 0.00 0.01 0.07 -0.04 1.46 1.50 1ci5A13 LYS 58 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 1ci5A13 LYS 58 HD2 0.00 -0.12 -0.07 -0.04 1.69 1.46 1ci5A13 LYS 58 HD3 0.01 0.09 -0.38 -0.04 1.68 1.36 1ci5A13 LYS 58 HE2 0.01 0.10 -0.03 -0.04 2.99 3.02 1ci5A13 LYS 58 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.90 1ci5A13 SER 59 H -0.01 0.08 0.16 -0.55 8.46 8.15 1ci5A13 SER 59 HA 0.02 0.39 0.66 -0.75 4.49 4.80 1ci5A13 SER 59 HB2 0.05 -0.08 0.14 -0.04 3.95 4.01 1ci5A13 SER 59 HB3 0.03 0.20 0.17 -0.04 3.93 4.28 1ci5A13 GLY 60 H -0.01 -0.15 -0.26 -0.55 8.43 7.46 1ci5A13 GLY 60 HA2 0.06 0.11 0.12 -0.51 4.01 3.80 1ci5A13 GLY 60 HA3 0.10 0.18 0.44 -0.51 4.01 4.23 1ci5A13 SER 61 H 0.02 -0.11 -0.40 -0.55 8.46 7.42 1ci5A13 SER 61 HA 0.08 0.38 0.39 -0.75 4.49 4.59 1ci5A13 SER 61 HB2 -0.15 -0.03 -0.03 -0.04 3.95 3.69 1ci5A13 SER 61 HB3 -0.20 0.04 -0.26 -0.04 3.93 3.46 1ci5A13 LEU 62 H -0.60 0.43 0.26 -0.55 8.37 7.91 1ci5A13 LEU 62 HA -0.64 0.08 0.85 -0.75 4.35 3.88 1ci5A13 LEU 62 HB2 -2.25 0.08 0.02 -0.04 1.64 -0.56 1ci5A13 LEU 62 HB3 -1.93 0.01 0.11 -0.04 1.64 -0.21 1ci5A13 LEU 62 HG -0.59 0.00 -0.37 -0.04 1.64 0.64 1ci5A13 LEU 62 HD13 -0.29 -0.03 -0.11 -0.04 0.93 0.46 1ci5A13 LEU 62 HD23 -0.28 0.01 -0.10 -0.04 0.89 0.48 1ci5A13 THR 63 H -0.51 0.25 -0.20 -0.55 8.28 7.26 1ci5A13 THR 63 HA -0.73 0.27 1.24 -0.75 4.39 4.41 1ci5A13 THR 63 HB -0.25 0.13 0.18 -0.04 4.32 4.34 1ci5A13 THR 63 HG23 -0.40 0.06 -0.16 -0.04 1.22 0.67 1ci5A13 ILE 64 H -0.72 0.28 0.15 -0.55 8.25 7.42 1ci5A13 ILE 64 HA -0.21 0.12 0.68 -0.75 4.18 4.01 1ci5A13 ILE 64 HB -0.23 -0.07 -0.03 -0.04 1.89 1.51 1ci5A13 ILE 64 HG12 -0.04 -0.03 -0.09 -0.04 1.49 1.29 1ci5A13 ILE 64 HG13 -0.49 -0.03 -0.08 -0.04 1.21 0.57 1ci5A13 ILE 64 HG23 -0.07 0.08 -0.01 -0.04 0.93 0.88 1ci5A13 ILE 64 HD13 0.22 0.00 -0.07 -0.04 0.88 1.00 1ci5A13 TYR 65 H -0.10 0.78 0.25 -0.55 8.29 8.67 1ci5A13 TYR 65 HA -0.07 0.08 0.88 -0.75 4.56 4.69 1ci5A13 TYR 65 HB2 -0.09 -0.02 -0.17 -0.04 3.06 2.73 1ci5A13 TYR 65 HB3 -0.07 0.01 -0.06 -0.04 2.98 2.82 1ci5A13 TYR 65 HD2 -0.04 -0.01 -0.22 -0.04 7.15 6.85 1ci5A13 TYR 65 HE2 -0.10 -0.02 -0.11 -0.04 6.85 6.57 1ci5A13 ASN 66 H 0.16 0.18 0.01 -0.55 8.53 8.33 1ci5A13 ASN 66 HA 0.11 -0.09 0.38 -0.75 4.76 4.41 1ci5A13 ASN 66 HB2 0.04 0.01 -0.34 -0.04 2.88 2.55 1ci5A13 ASN 66 HB3 0.05 -0.00 0.21 -0.04 2.79 3.01 1ci5A13 ASN 66 HD21 0.10 -0.01 0.01 -0.04 7.03 7.09 1ci5A13 ASN 66 HD22 0.07 -0.01 0.04 -0.04 7.74 7.79 1ci5A13 LEU 67 H 0.05 0.06 0.18 -0.55 8.37 8.12 1ci5A13 LEU 67 HA 0.06 0.21 0.63 -0.75 4.35 4.49 1ci5A13 LEU 67 HB2 0.00 0.01 -0.25 -0.04 1.64 1.36 1ci5A13 LEU 67 HB3 0.05 -0.02 -0.11 -0.04 1.64 1.52 1ci5A13 LEU 67 HG 0.00 0.14 -0.34 -0.04 1.64 1.40 1ci5A13 LEU 67 HD13 0.01 0.02 -0.34 -0.04 0.93 0.58 1ci5A13 LEU 67 HD23 0.05 -0.01 -0.23 -0.04 0.89 0.66 1ci5A13 THR 68 H 0.08 0.13 0.12 -0.55 8.28 8.06 1ci5A13 THR 68 HA -0.02 0.24 0.77 -0.75 4.39 4.62 1ci5A13 THR 68 HB 0.07 0.08 0.16 -0.04 4.32 4.59 1ci5A13 THR 68 HG23 0.11 0.08 -0.20 -0.04 1.22 1.17 1ci5A13 SER 69 H 0.04 0.23 0.16 -0.55 8.46 8.34 1ci5A13 SER 69 HA 0.03 0.18 0.57 -0.75 4.49 4.51 1ci5A13 SER 69 HB2 0.03 0.08 0.10 -0.04 3.95 4.11 1ci5A13 SER 69 HB3 0.02 0.03 0.09 -0.04 3.93 4.03 1ci5A13 SER 70 H 0.07 -0.00 -0.14 -0.55 8.46 7.84 1ci5A13 SER 70 HA 0.05 0.23 0.53 -0.75 4.49 4.54 1ci5A13 SER 70 HB2 0.09 -0.04 0.02 -0.04 3.95 3.98 1ci5A13 SER 70 HB3 0.06 0.07 -0.04 -0.04 3.93 3.98 1ci5A13 ASP 71 H 0.12 -0.04 -0.44 -0.55 8.40 7.48 1ci5A13 ASP 71 HA 0.31 0.13 0.30 -0.75 4.63 4.61 1ci5A13 ASP 71 HB2 0.13 0.05 0.02 -0.04 2.71 2.88 1ci5A13 ASP 71 HB3 0.23 0.05 -0.06 -0.04 2.70 2.88 1ci5A13 GLU 72 H 0.10 0.09 -0.78 -0.55 8.60 7.46 1ci5A13 GLU 72 HA 0.08 0.16 0.31 -0.75 4.29 4.09 1ci5A13 GLU 72 HB2 0.04 -0.14 0.15 -0.04 2.09 2.10 1ci5A13 GLU 72 HB3 0.02 0.16 0.22 -0.04 1.99 2.35 1ci5A13 GLU 72 HG2 -0.34 0.28 0.18 -0.04 2.34 2.43 1ci5A13 GLU 72 HG3 -0.03 -0.10 0.18 -0.04 2.34 2.35 1ci5A13 ASP 73 H 0.31 0.59 0.26 -0.55 8.40 9.02 1ci5A13 ASP 73 HA 0.17 0.12 0.73 -0.75 4.63 4.90 1ci5A13 ASP 73 HB2 -0.13 0.04 -0.16 -0.04 2.71 2.42 1ci5A13 ASP 73 HB3 -0.18 -0.10 0.03 -0.04 2.70 2.41 1ci5A13 GLU 74 H -0.37 0.13 0.14 -0.55 8.60 7.96 1ci5A13 GLU 74 HA -0.29 0.04 0.74 -0.75 4.29 4.02 1ci5A13 GLU 74 HB2 -0.55 -0.04 0.17 -0.04 2.09 1.63 1ci5A13 GLU 74 HB3 -0.38 0.07 -0.08 -0.04 1.99 1.57 1ci5A13 GLU 74 HG2 -1.08 0.00 -0.06 -0.04 2.34 1.15 1ci5A13 GLU 74 HG3 -3.55 -0.02 -0.04 -0.04 2.34 -1.30 1ci5A13 TYR 75 H 0.24 0.53 0.39 -0.55 8.29 8.90 1ci5A13 TYR 75 HA -0.00 0.12 0.95 -0.75 4.56 4.87 1ci5A13 TYR 75 HB2 -0.16 0.04 0.22 -0.04 3.06 3.13 1ci5A13 TYR 75 HB3 0.23 0.05 0.15 -0.04 2.98 3.36 1ci5A13 TYR 75 HD2 0.08 0.04 0.08 -0.04 7.15 7.30 1ci5A13 TYR 75 HE2 0.18 0.09 0.06 -0.04 6.85 7.14 1ci5A13 GLU 76 H 0.11 0.68 0.42 -0.55 8.60 9.26 1ci5A13 GLU 76 HA -0.06 0.35 1.09 -0.75 4.29 4.92 1ci5A13 GLU 76 HB2 -0.06 -0.08 0.06 -0.04 2.09 1.97 1ci5A13 GLU 76 HB3 -0.10 0.02 0.13 -0.04 1.99 2.00 1ci5A13 GLU 76 HG2 -0.06 0.08 -0.23 -0.04 2.34 2.08 1ci5A13 GLU 76 HG3 -0.08 -0.01 -0.18 -0.04 2.34 2.03 1ci5A13 MET 77 H -0.27 0.58 0.33 -0.55 8.47 8.56 1ci5A13 MET 77 HA -0.54 0.30 1.07 -0.75 4.52 4.59 1ci5A13 MET 77 HB2 -1.82 0.01 -0.19 -0.04 2.15 0.11 1ci5A13 MET 77 HB3 -0.74 -0.19 0.15 -0.04 2.03 1.21 1ci5A13 MET 77 HG2 -0.81 -0.01 -0.23 -0.04 2.63 1.54 1ci5A13 MET 77 HG3 -3.23 0.00 -0.14 -0.04 2.56 -0.85 1ci5A13 MET 77 HE3 -0.27 -0.01 -0.14 -0.04 2.10 1.63 1ci5A13 GLU 78 H -0.22 1.01 0.39 -0.55 8.60 9.24 1ci5A13 GLU 78 HA -0.13 0.21 1.02 -0.75 4.29 4.64 1ci5A13 GLU 78 HB2 -0.07 0.01 0.20 -0.04 2.09 2.19 1ci5A13 GLU 78 HB3 -0.06 0.01 0.01 -0.04 1.99 1.91 1ci5A13 GLU 78 HG2 -0.06 0.01 -0.01 -0.04 2.34 2.23 1ci5A13 GLU 78 HG3 -0.08 0.11 0.03 -0.04 2.34 2.35 1ci5A13 SER 79 H -0.11 0.34 0.17 -0.55 8.46 8.32 1ci5A13 SER 79 HA -0.05 0.23 0.96 -0.75 4.49 4.87 1ci5A13 SER 79 HB2 -0.13 -0.04 -0.06 -0.04 3.95 3.68 1ci5A13 SER 79 HB3 -0.06 -0.26 0.00 -0.04 3.93 3.57 1ci5A13 PRO 80 HA -0.02 0.15 0.42 -0.51 4.44 4.48 1ci5A13 PRO 80 HB2 -0.01 0.05 -0.01 -0.04 2.28 2.27 1ci5A13 PRO 80 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 1ci5A13 PRO 80 HG2 -0.00 -0.06 0.16 -0.04 2.03 2.08 1ci5A13 PRO 80 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 1ci5A13 PRO 80 HD2 -0.02 0.38 0.30 -0.04 3.68 4.30 1ci5A13 PRO 80 HD3 -0.01 0.15 0.09 -0.04 3.65 3.84 1ci5A13 ASN 81 H -0.02 0.05 -0.04 -0.55 8.53 7.98 1ci5A13 ASN 81 HA -0.01 0.11 0.47 -0.75 4.76 4.57 1ci5A13 ASN 81 HB2 -0.01 -0.06 0.08 -0.04 2.88 2.85 1ci5A13 ASN 81 HB3 -0.01 0.03 -0.05 -0.04 2.79 2.72 1ci5A13 ASN 81 HD21 -0.00 -0.04 0.13 -0.04 7.03 7.08 1ci5A13 ASN 81 HD22 0.00 -0.01 0.07 -0.04 7.74 7.76 1ci5A13 ILE 82 H -0.03 -0.10 -0.33 -0.55 8.25 7.23 1ci5A13 ILE 82 HA -0.02 -0.01 0.31 -0.75 4.18 3.70 1ci5A13 ILE 82 HB -0.06 0.10 -0.04 -0.04 1.89 1.85 1ci5A13 ILE 82 HG12 -0.04 0.03 -0.06 -0.04 1.49 1.38 1ci5A13 ILE 82 HG13 -0.06 -0.04 -0.04 -0.04 1.21 1.03 1ci5A13 ILE 82 HG23 -0.05 -0.01 -0.30 -0.04 0.93 0.52 1ci5A13 ILE 82 HD13 -0.10 0.01 -0.11 -0.04 0.88 0.64 1ci5A13 THR 83 H -0.02 0.03 0.14 -0.55 8.28 7.89 1ci5A13 THR 83 HA -0.02 0.18 0.50 -0.75 4.39 4.30 1ci5A13 THR 83 HB -0.01 -0.07 0.12 -0.04 4.32 4.31 1ci5A13 THR 83 HG23 -0.01 0.00 0.03 -0.04 1.22 1.20 1ci5A13 ASP 84 H -0.03 -0.08 -0.10 -0.55 8.40 7.64 1ci5A13 ASP 84 HA -0.03 0.25 0.91 -0.75 4.63 5.01 1ci5A13 ASP 84 HB2 -0.02 -0.06 0.11 -0.04 2.71 2.70 1ci5A13 ASP 84 HB3 -0.03 0.07 0.13 -0.04 2.70 2.83 1ci5A13 SER 85 H -0.04 0.21 0.20 -0.55 8.46 8.28 1ci5A13 SER 85 HA -0.12 -0.03 0.44 -0.75 4.49 4.03 1ci5A13 SER 85 HB2 -0.07 -0.10 -0.36 -0.04 3.95 3.38 1ci5A13 SER 85 HB3 -0.12 -0.01 0.14 -0.04 3.93 3.89 1ci5A13 MET 86 H -0.26 0.41 0.36 -0.55 8.47 8.44 1ci5A13 MET 86 HA -0.02 0.21 0.87 -0.75 4.52 4.83 1ci5A13 MET 86 HB2 -0.31 -0.02 0.05 -0.04 2.15 1.83 1ci5A13 MET 86 HB3 -0.63 -0.05 -0.00 -0.04 2.03 1.31 1ci5A13 MET 86 HG2 -0.30 0.01 -0.10 -0.04 2.63 2.20 1ci5A13 MET 86 HG3 0.18 -0.11 0.08 -0.04 2.56 2.66 1ci5A13 MET 86 HE3 -0.00 0.00 -0.06 -0.04 2.10 2.00 1ci5A13 LYS 87 H 0.21 0.21 0.09 -0.55 8.42 8.38 1ci5A13 LYS 87 HA 0.05 0.38 0.91 -0.75 4.32 4.91 1ci5A13 LYS 87 HB2 0.03 0.02 0.06 -0.04 1.87 1.94 1ci5A13 LYS 87 HB3 -0.00 -0.04 0.07 -0.04 1.79 1.78 1ci5A13 LYS 87 HG2 -0.04 -0.04 -0.08 -0.04 1.46 1.25 1ci5A13 LYS 87 HG3 -0.04 0.09 0.07 -0.04 1.46 1.53 1ci5A13 LYS 87 HD2 -0.06 0.01 -0.38 -0.04 1.69 1.22 1ci5A13 LYS 87 HD3 -0.02 -0.07 -0.65 -0.04 1.68 0.91 1ci5A13 LYS 87 HE2 -0.03 -0.03 -0.11 -0.04 2.99 2.77 1ci5A13 LYS 87 HE3 -0.04 -0.01 -0.15 -0.04 2.99 2.75 1ci5A13 PHE 88 H 0.31 0.30 0.11 -0.55 8.34 8.50 1ci5A13 PHE 88 HA 0.05 0.21 1.12 -0.75 4.62 5.24 1ci5A13 PHE 88 HB2 -0.02 -0.06 0.12 -0.04 3.15 3.16 1ci5A13 PHE 88 HB3 -0.16 0.01 -0.03 -0.04 3.06 2.84 1ci5A13 PHE 88 HD2 0.12 -0.15 -0.22 -0.04 7.28 6.99 1ci5A13 PHE 88 HE2 0.12 -0.05 -0.01 -0.04 7.38 7.41 1ci5A13 PHE 88 HZ 0.13 -0.03 -0.03 -0.04 7.32 7.34 1ci5A13 PHE 89 H 0.13 0.46 0.21 -0.55 8.34 8.59 1ci5A13 PHE 89 HA 0.04 0.03 0.76 -0.75 4.62 4.69 1ci5A13 PHE 89 HB2 0.03 0.00 0.02 -0.04 3.15 3.16 1ci5A13 PHE 89 HB3 0.15 -0.08 0.10 -0.04 3.06 3.19 1ci5A13 PHE 89 HD2 -0.03 0.09 -0.17 -0.04 7.28 7.13 1ci5A13 PHE 89 HE2 -0.12 0.03 -0.18 -0.04 7.38 7.08 1ci5A13 PHE 89 HZ -0.12 0.01 -0.04 -0.04 7.32 7.13 1ci5A13 LEU 90 H 0.41 0.54 0.38 -0.55 8.37 9.16 1ci5A13 LEU 90 HA 0.16 0.05 0.72 -0.75 4.35 4.52 1ci5A13 LEU 90 HB2 -0.18 -0.03 0.05 -0.04 1.64 1.44 1ci5A13 LEU 90 HB3 0.31 0.19 0.25 -0.04 1.64 2.35 1ci5A13 LEU 90 HG 0.16 -0.07 -0.47 -0.04 1.64 1.22 1ci5A13 LEU 90 HD13 0.21 -0.02 -0.23 -0.04 0.93 0.86 1ci5A13 LEU 90 HD23 0.10 -0.03 -0.14 -0.04 0.89 0.78 1ci5A13 TYR 91 H 0.20 0.34 0.14 -0.55 8.29 8.42 1ci5A13 TYR 91 HA 0.00 0.14 0.93 -0.75 4.56 4.88 1ci5A13 TYR 91 HB2 -0.03 0.18 0.22 -0.04 3.06 3.38 1ci5A13 TYR 91 HB3 -0.02 -0.02 -0.04 -0.04 2.98 2.86 1ci5A13 TYR 91 HD2 -0.16 0.07 -0.12 -0.04 7.15 6.89 1ci5A13 TYR 91 HE2 -0.46 -0.03 -0.08 -0.04 6.85 6.23 1ci5A13 VAL 92 H 0.07 0.19 0.07 -0.55 8.24 8.02 1ci5A13 VAL 92 HA 0.07 0.05 0.48 -0.75 4.13 3.97 1ci5A13 VAL 92 HB 0.04 -0.01 0.07 -0.04 2.12 2.18 1ci5A13 VAL 92 HG13 -0.01 -0.06 -0.32 -0.04 0.97 0.55 1ci5A13 VAL 92 HG23 0.08 -0.10 -0.27 -0.04 0.95 0.62 1ci5A13 GLY 93 H 0.04 0.28 0.06 -0.55 8.43 8.27 1ci5A13 GLY 93 HA2 0.03 0.22 0.90 -0.51 4.01 4.65 1ci5A13 GLY 93 HA3 0.04 0.06 0.35 -0.51 4.01 3.94 1ci5A13 GLU 94 H 0.00 0.16 0.17 -0.55 8.60 8.39 1ci5A13 GLU 94 HA -0.04 0.12 0.66 -0.75 4.29 4.28 1ci5A13 GLU 94 HB2 0.00 -0.02 0.15 -0.04 2.09 2.19 1ci5A13 GLU 94 HB3 0.01 0.08 -0.04 -0.04 1.99 1.99 1ci5A13 GLU 94 HG2 -0.02 0.02 0.06 -0.04 2.34 2.36 1ci5A13 GLU 94 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.30 1ci5A13 SER 95 H 0.01 0.01 -0.03 -0.55 8.46 7.91 1ci5A13 SER 95 HA 0.01 0.14 0.11 -0.75 4.49 4.01 1ci5A13 SER 95 HB2 0.01 -0.07 -0.32 -0.04 3.95 3.53 1ci5A13 SER 95 HB3 0.01 -0.00 0.03 -0.04 3.93 3.93