============================================================================= 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. PHE 16 1.000 2.811 3.848 -3.043 -99.200 -91.000 TRP 31 1.040 0.524 -0.686 1.384 -99.200 -91.000 TRP6 31 1.020 0.139 -2.989 1.135 -99.200 -91.000 HIS 39 0.900 -0.787 8.130 -3.153 -99.200 -91.000 PHE 43 1.000 0.061 -4.854 -3.434 -99.200 -91.000 HIS 58 0.900 -4.507 -3.097 -1.237 -99.200 -91.000 PHE 63 1.000 -10.603 9.354 -5.184 -99.200 -91.000 PHE 69 1.000 -7.726 0.490 -0.072 -99.200 -91.000 PHE 73 1.000 2.800 -8.960 1.946 -99.200 -91.000 TYR 79 0.840 2.723 -11.250 -2.200 -99.200 -91.000 TYR 81 0.840 4.214 -1.160 -3.202 -99.200 -91.000 TYR 82 0.840 2.561 -1.308 -11.896 -99.200 -91.000 HIS 86 0.900 0.529 8.953 -8.497 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j5cA16 ALA 1 H -0.03 0.00 0.12 -0.55 8.40 7.94 1j5cA16 ALA 1 HA -0.04 -0.11 0.22 -0.75 4.34 3.65 1j5cA16 ALA 1 HB3 -0.04 0.01 0.01 -0.04 1.41 1.36 1j5cA16 ASN 2 H -0.06 0.06 0.11 -0.55 8.53 8.09 1j5cA16 ASN 2 HA -0.10 0.02 0.60 -0.75 4.76 4.53 1j5cA16 ASN 2 HB2 -0.14 0.28 0.16 -0.04 2.88 3.13 1j5cA16 ASN 2 HB3 -0.08 -0.09 0.14 -0.04 2.79 2.71 1j5cA16 ASN 2 HD21 -0.06 -0.03 0.00 -0.04 7.03 6.90 1j5cA16 ASN 2 HD22 -0.07 0.01 -0.04 -0.04 7.74 7.60 1j5cA16 ALA 3 H -0.20 0.18 0.33 -0.55 8.40 8.15 1j5cA16 ALA 3 HA -0.15 0.14 0.74 -0.75 4.34 4.32 1j5cA16 ALA 3 HB3 -0.22 -0.00 0.09 -0.04 1.41 1.24 1j5cA16 THR 4 H -0.18 0.28 0.26 -0.55 8.28 8.09 1j5cA16 THR 4 HA -0.44 -0.00 0.83 -0.75 4.39 4.02 1j5cA16 THR 4 HB -0.17 0.00 -0.25 -0.04 4.32 3.85 1j5cA16 THR 4 HG23 -0.10 -0.01 -0.12 -0.04 1.22 0.96 1j5cA16 VAL 5 H -0.38 0.77 0.37 -0.55 8.24 8.45 1j5cA16 VAL 5 HA -0.04 0.14 0.77 -0.75 4.13 4.25 1j5cA16 VAL 5 HB -0.27 -0.08 -0.16 -0.04 2.12 1.57 1j5cA16 VAL 5 HG13 0.24 0.04 -0.32 -0.04 0.97 0.88 1j5cA16 VAL 5 HG23 -0.03 0.06 -0.24 -0.04 0.95 0.70 1j5cA16 LYS 6 H 0.08 0.39 0.19 -0.55 8.42 8.52 1j5cA16 LYS 6 HA 0.09 0.15 0.86 -0.75 4.32 4.66 1j5cA16 LYS 6 HB2 0.07 0.01 -0.15 -0.04 1.87 1.75 1j5cA16 LYS 6 HB3 0.04 -0.05 -0.03 -0.04 1.79 1.70 1j5cA16 LYS 6 HG2 0.06 0.18 0.27 -0.04 1.46 1.93 1j5cA16 LYS 6 HG3 0.09 0.11 0.06 -0.04 1.46 1.68 1j5cA16 LYS 6 HD2 0.05 -0.02 -0.19 -0.04 1.69 1.49 1j5cA16 LYS 6 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.61 1j5cA16 LYS 6 HE2 0.05 0.22 0.14 -0.04 2.99 3.36 1j5cA16 LYS 6 HE3 0.04 -0.37 0.03 -0.04 2.99 2.65 1j5cA16 MET 7 H 0.15 0.79 0.21 -0.55 8.47 9.07 1j5cA16 MET 7 HA 0.44 0.02 0.35 -0.75 4.52 4.57 1j5cA16 MET 7 HB2 0.15 -0.12 0.23 -0.04 2.15 2.36 1j5cA16 MET 7 HB3 -0.05 0.04 0.02 -0.04 2.03 1.99 1j5cA16 MET 7 HG2 0.03 -0.01 -0.17 -0.04 2.63 2.44 1j5cA16 MET 7 HG3 0.15 0.03 -0.25 -0.04 2.56 2.45 1j5cA16 MET 7 HE3 0.05 -0.04 -0.27 -0.04 2.10 1.79 1j5cA16 GLY 8 H 0.09 0.21 0.43 -0.55 8.43 8.61 1j5cA16 GLY 8 HA2 -0.25 0.36 0.38 -0.51 4.01 3.99 1j5cA16 GLY 8 HA3 0.08 0.11 0.89 -0.51 4.01 4.58 1j5cA16 SER 9 H 0.05 0.21 0.19 -0.55 8.46 8.37 1j5cA16 SER 9 HA 0.04 0.27 0.87 -0.75 4.49 4.92 1j5cA16 SER 9 HB2 0.01 0.21 -0.14 -0.04 3.95 3.99 1j5cA16 SER 9 HB3 0.02 -0.35 0.02 -0.04 3.93 3.58 1j5cA16 ASP 10 H 0.03 0.15 0.10 -0.55 8.40 8.13 1j5cA16 ASP 10 HA 0.03 0.12 0.27 -0.75 4.63 4.30 1j5cA16 ASP 10 HB2 0.02 -0.12 0.12 -0.04 2.71 2.69 1j5cA16 ASP 10 HB3 0.02 0.07 0.04 -0.04 2.70 2.79 1j5cA16 SER 11 H 0.02 0.01 -0.08 -0.55 8.46 7.86 1j5cA16 SER 11 HA 0.01 0.08 0.34 -0.75 4.49 4.17 1j5cA16 SER 11 HB2 0.01 -0.11 0.04 -0.04 3.95 3.86 1j5cA16 SER 11 HB3 0.01 0.07 -0.14 -0.04 3.93 3.83 1j5cA16 GLY 12 H 0.02 -0.23 -0.37 -0.55 8.43 7.31 1j5cA16 GLY 12 HA2 0.04 0.12 0.25 -0.51 4.01 3.91 1j5cA16 GLY 12 HA3 0.02 0.16 0.89 -0.51 4.01 4.58 1j5cA16 ALA 13 H 0.02 -0.08 0.13 -0.55 8.40 7.93 1j5cA16 ALA 13 HA 0.02 0.21 0.83 -0.75 4.34 4.64 1j5cA16 ALA 13 HB3 0.00 -0.03 0.05 -0.04 1.41 1.40 1j5cA16 LEU 14 H -0.00 0.02 0.12 -0.55 8.37 7.95 1j5cA16 LEU 14 HA -0.08 0.21 0.52 -0.75 4.35 4.24 1j5cA16 LEU 14 HB2 -0.01 0.00 0.17 -0.04 1.64 1.76 1j5cA16 LEU 14 HB3 -0.07 -0.14 0.21 -0.04 1.64 1.59 1j5cA16 LEU 14 HG -0.07 0.14 0.08 -0.04 1.64 1.75 1j5cA16 LEU 14 HD13 0.14 0.01 0.03 -0.04 0.93 1.07 1j5cA16 LEU 14 HD23 -0.04 -0.04 0.04 -0.04 0.89 0.81 1j5cA16 VAL 15 H -0.21 -0.05 0.20 -0.55 8.24 7.63 1j5cA16 VAL 15 HA -0.12 -0.08 0.50 -0.75 4.13 3.67 1j5cA16 VAL 15 HB 0.01 0.03 0.20 -0.04 2.12 2.32 1j5cA16 VAL 15 HG13 -0.02 -0.06 0.01 -0.04 0.97 0.86 1j5cA16 VAL 15 HG23 -0.02 0.01 -0.31 -0.04 0.95 0.58 1j5cA16 PHE 16 H 0.17 0.30 0.27 -0.55 8.34 8.53 1j5cA16 PHE 16 HA 0.01 0.23 1.03 -0.75 4.62 5.14 1j5cA16 PHE 16 HB2 0.24 0.10 0.16 -0.04 3.15 3.62 1j5cA16 PHE 16 HB3 0.15 0.07 -0.13 -0.04 3.06 3.11 1j5cA16 PHE 16 HD2 0.06 0.13 -0.06 -0.04 7.28 7.37 1j5cA16 PHE 16 HE2 -0.28 -0.13 -0.10 -0.04 7.38 6.84 1j5cA16 PHE 16 HZ -0.34 0.08 -0.12 -0.04 7.32 6.90 1j5cA16 GLU 17 H 0.18 0.57 0.23 -0.55 8.60 9.04 1j5cA16 GLU 17 HA 0.12 -0.13 0.86 -0.75 4.29 4.39 1j5cA16 GLU 17 HB2 0.06 0.10 0.07 -0.04 2.09 2.28 1j5cA16 GLU 17 HB3 0.06 -0.00 0.02 -0.04 1.99 2.02 1j5cA16 GLU 17 HG2 0.07 0.10 0.01 -0.04 2.34 2.48 1j5cA16 GLU 17 HG3 0.04 -0.01 -0.08 -0.04 2.34 2.25 1j5cA16 PRO 18 HA 0.08 -0.03 0.49 -0.51 4.44 4.46 1j5cA16 PRO 18 HB2 0.05 0.26 0.01 -0.04 2.28 2.56 1j5cA16 PRO 18 HB3 0.04 -0.02 0.15 -0.04 2.02 2.15 1j5cA16 PRO 18 HG2 0.02 0.07 0.10 -0.04 2.03 2.19 1j5cA16 PRO 18 HG3 0.01 0.00 0.15 -0.04 2.03 2.15 1j5cA16 PRO 18 HD2 0.04 0.09 0.35 -0.04 3.68 4.12 1j5cA16 PRO 18 HD3 0.03 0.08 0.37 -0.04 3.65 4.09 1j5cA16 SER 19 H 0.10 0.05 0.27 -0.55 8.46 8.33 1j5cA16 SER 19 HA 0.23 0.15 0.39 -0.75 4.49 4.51 1j5cA16 SER 19 HB2 0.06 -0.09 0.18 -0.04 3.95 4.06 1j5cA16 SER 19 HB3 0.07 -0.13 0.06 -0.04 3.93 3.89 1j5cA16 THR 20 H 0.07 0.02 -0.01 -0.55 8.28 7.82 1j5cA16 THR 20 HA 0.10 0.55 1.04 -0.75 4.39 5.33 1j5cA16 THR 20 HB 0.04 -0.03 0.02 -0.04 4.32 4.31 1j5cA16 THR 20 HG23 0.05 -0.00 -0.08 -0.04 1.22 1.15 1j5cA16 VAL 21 H 0.10 0.31 0.27 -0.55 8.24 8.37 1j5cA16 VAL 21 HA 0.02 0.11 0.80 -0.75 4.13 4.30 1j5cA16 VAL 21 HB -0.05 0.00 0.04 -0.04 2.12 2.08 1j5cA16 VAL 21 HG13 0.03 0.13 -0.29 -0.04 0.97 0.80 1j5cA16 VAL 21 HG23 -0.01 -0.00 -0.16 -0.04 0.95 0.74 1j5cA16 THR 22 H -0.01 0.15 0.17 -0.55 8.28 8.04 1j5cA16 THR 22 HA 0.04 0.25 0.88 -0.75 4.39 4.81 1j5cA16 THR 22 HB 0.01 0.03 -0.01 -0.04 4.32 4.31 1j5cA16 THR 22 HG23 0.03 0.01 -0.05 -0.04 1.22 1.16 1j5cA16 ILE 23 H 0.04 0.57 0.32 -0.55 8.25 8.63 1j5cA16 ILE 23 HA -0.07 0.15 0.80 -0.75 4.18 4.31 1j5cA16 ILE 23 HB -0.26 0.05 -0.27 -0.04 1.89 1.38 1j5cA16 ILE 23 HG12 -0.08 0.08 0.13 -0.04 1.49 1.58 1j5cA16 ILE 23 HG13 -0.20 -0.03 0.16 -0.04 1.21 1.10 1j5cA16 ILE 23 HG23 0.01 0.09 -0.21 -0.04 0.93 0.78 1j5cA16 ILE 23 HD13 -0.76 0.02 -0.32 -0.04 0.88 -0.22 1j5cA16 LYS 24 H -0.02 0.15 0.20 -0.55 8.42 8.20 1j5cA16 LYS 24 HA 0.04 0.04 0.88 -0.75 4.32 4.53 1j5cA16 LYS 24 HB2 -0.00 0.02 0.11 -0.04 1.87 1.95 1j5cA16 LYS 24 HB3 0.02 0.08 -0.01 -0.04 1.79 1.85 1j5cA16 LYS 24 HG2 0.02 0.01 -0.05 -0.04 1.46 1.40 1j5cA16 LYS 24 HG3 -0.00 0.06 -0.02 -0.04 1.46 1.46 1j5cA16 LYS 24 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1j5cA16 LYS 24 HD3 0.02 0.03 0.05 -0.04 1.68 1.74 1j5cA16 LYS 24 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1j5cA16 LYS 24 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1j5cA16 ALA 25 H 0.05 0.18 0.15 -0.55 8.40 8.24 1j5cA16 ALA 25 HA 0.12 0.17 0.48 -0.75 4.34 4.36 1j5cA16 ALA 25 HB3 0.06 0.04 0.15 -0.04 1.41 1.62 1j5cA16 GLY 26 H 0.10 0.68 0.42 -0.55 8.43 9.08 1j5cA16 GLY 26 HA2 0.05 -0.05 0.29 -0.51 4.01 3.79 1j5cA16 GLY 26 HA3 0.03 0.09 0.68 -0.51 4.01 4.30 1j5cA16 GLU 27 H 0.03 0.17 -0.03 -0.55 8.60 8.23 1j5cA16 GLU 27 HA -0.02 0.12 0.50 -0.75 4.29 4.14 1j5cA16 GLU 27 HB2 -0.05 -0.06 0.23 -0.04 2.09 2.17 1j5cA16 GLU 27 HB3 -0.09 0.01 0.29 -0.04 1.99 2.15 1j5cA16 GLU 27 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.21 1j5cA16 GLU 27 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.30 1j5cA16 GLU 28 H -0.10 0.13 0.26 -0.55 8.60 8.35 1j5cA16 GLU 28 HA -0.07 0.19 1.15 -0.75 4.29 4.81 1j5cA16 GLU 28 HB2 -0.07 0.03 -0.05 -0.04 2.09 1.95 1j5cA16 GLU 28 HB3 -0.02 -0.02 -0.17 -0.04 1.99 1.74 1j5cA16 GLU 28 HG2 -0.07 -0.07 0.07 -0.04 2.34 2.22 1j5cA16 GLU 28 HG3 -0.04 0.04 -0.08 -0.04 2.34 2.22 1j5cA16 VAL 29 H -0.19 0.35 0.32 -0.55 8.24 8.17 1j5cA16 VAL 29 HA -0.47 0.54 1.01 -0.75 4.13 4.45 1j5cA16 VAL 29 HB -0.72 0.00 0.00 -0.04 2.12 1.36 1j5cA16 VAL 29 HG13 -2.28 -0.01 -0.29 -0.04 0.97 -1.64 1j5cA16 VAL 29 HG23 -0.86 0.03 -0.22 -0.04 0.95 -0.15 1j5cA16 LYS 30 H -0.49 0.39 0.34 -0.55 8.42 8.10 1j5cA16 LYS 30 HA -0.11 0.35 1.10 -0.75 4.32 4.91 1j5cA16 LYS 30 HB2 -0.12 -0.03 -0.08 -0.04 1.87 1.60 1j5cA16 LYS 30 HB3 -0.17 -0.04 0.09 -0.04 1.79 1.64 1j5cA16 LYS 30 HG2 -0.04 0.01 -0.28 -0.04 1.46 1.10 1j5cA16 LYS 30 HG3 -0.03 0.05 -0.09 -0.04 1.46 1.36 1j5cA16 LYS 30 HD2 -0.07 -0.04 -0.11 -0.04 1.69 1.42 1j5cA16 LYS 30 HD3 -0.04 0.01 -0.14 -0.04 1.68 1.47 1j5cA16 LYS 30 HE2 -0.06 -0.01 -0.09 -0.04 2.99 2.79 1j5cA16 LYS 30 HE3 -0.05 -0.02 -0.08 -0.04 2.99 2.80 1j5cA16 TRP 31 H 0.21 0.47 0.11 -0.55 7.97 8.20 1j5cA16 TRP 31 HA -0.07 0.46 1.05 -0.75 4.62 5.30 1j5cA16 TRP 31 HB2 -0.07 -0.07 0.07 -0.04 3.23 3.11 1j5cA16 TRP 31 HB3 -0.13 0.01 -0.05 -0.04 3.23 3.02 1j5cA16 TRP 31 HD1 -0.28 0.04 -0.28 -0.04 7.22 6.66 1j5cA16 TRP 31 HE1 -0.41 0.05 -0.26 -0.04 10.20 9.54 1j5cA16 TRP 31 HE3 0.05 -0.03 -0.28 -0.04 7.59 7.29 1j5cA16 TRP 31 HZ2 0.22 -0.00 -0.25 -0.04 7.44 7.38 1j5cA16 TRP 31 HZ3 0.23 -0.02 -0.17 -0.04 7.13 7.12 1j5cA16 TRP 31 HH2 0.49 -0.03 -0.17 -0.04 7.19 7.43 1j5cA16 VAL 32 H 0.04 0.39 0.15 -0.55 8.24 8.27 1j5cA16 VAL 32 HA -0.01 0.12 0.69 -0.75 4.13 4.18 1j5cA16 VAL 32 HB 0.01 -0.03 -0.03 -0.04 2.12 2.04 1j5cA16 VAL 32 HG13 0.00 0.00 -0.16 -0.04 0.97 0.77 1j5cA16 VAL 32 HG23 -0.03 -0.00 -0.17 -0.04 0.95 0.72 1j5cA16 ASN 33 H -0.02 0.28 0.10 -0.55 8.53 8.35 1j5cA16 ASN 33 HA 0.10 0.05 0.53 -0.75 4.76 4.68 1j5cA16 ASN 33 HB2 -0.00 -0.01 0.21 -0.04 2.88 3.04 1j5cA16 ASN 33 HB3 0.05 0.00 -0.26 -0.04 2.79 2.54 1j5cA16 ASN 33 HD21 -0.14 0.72 0.28 -0.04 7.03 7.84 1j5cA16 ASN 33 HD22 -0.25 -0.18 0.00 -0.04 7.74 7.26 1j5cA16 ASN 34 H 0.15 0.29 0.15 -0.55 8.53 8.57 1j5cA16 ASN 34 HA 0.06 0.09 0.52 -0.75 4.76 4.67 1j5cA16 ASN 34 HB2 0.08 -0.11 -0.27 -0.04 2.88 2.54 1j5cA16 ASN 34 HB3 0.13 0.36 -0.05 -0.04 2.79 3.19 1j5cA16 ASN 34 HD21 0.04 -0.11 -0.16 -0.04 7.03 6.75 1j5cA16 ASN 34 HD22 0.04 0.24 -0.05 -0.04 7.74 7.92 1j5cA16 LYS 35 H 0.15 0.38 0.11 -0.55 8.42 8.50 1j5cA16 LYS 35 HA 0.04 0.05 0.32 -0.75 4.32 3.98 1j5cA16 LYS 35 HB2 0.04 0.10 -0.40 -0.04 1.87 1.57 1j5cA16 LYS 35 HB3 0.03 0.02 0.10 -0.04 1.79 1.89 1j5cA16 LYS 35 HG2 0.02 0.03 0.12 -0.04 1.46 1.59 1j5cA16 LYS 35 HG3 0.02 -0.15 0.20 -0.04 1.46 1.48 1j5cA16 LYS 35 HD2 0.03 0.10 0.27 -0.04 1.69 2.06 1j5cA16 LYS 35 HD3 0.03 0.06 0.13 -0.04 1.68 1.85 1j5cA16 LYS 35 HE2 0.02 -0.02 0.08 -0.04 2.99 3.02 1j5cA16 LYS 35 HE3 0.02 -0.06 0.08 -0.04 2.99 2.99 1j5cA16 LEU 36 H -0.01 0.12 0.16 -0.55 8.37 8.09 1j5cA16 LEU 36 HA -0.06 -0.00 0.41 -0.75 4.35 3.94 1j5cA16 LEU 36 HB2 -0.08 -0.02 0.12 -0.04 1.64 1.62 1j5cA16 LEU 36 HB3 -0.02 0.03 0.07 -0.04 1.64 1.69 1j5cA16 LEU 36 HG -0.32 0.28 0.10 -0.04 1.64 1.65 1j5cA16 LEU 36 HD13 0.12 0.02 -0.14 -0.04 0.93 0.88 1j5cA16 LEU 36 HD23 0.10 -0.03 -0.21 -0.04 0.89 0.72 1j5cA16 SER 37 H -0.03 -0.04 -0.09 -0.55 8.46 7.75 1j5cA16 SER 37 HA -0.17 0.24 0.36 -0.75 4.49 4.17 1j5cA16 SER 37 HB2 0.10 -0.04 0.07 -0.04 3.95 4.03 1j5cA16 SER 37 HB3 0.24 -0.02 0.08 -0.04 3.93 4.19 1j5cA16 PRO 38 HA -0.17 0.06 0.35 -0.51 4.44 4.17 1j5cA16 PRO 38 HB2 -0.35 -0.14 0.13 -0.04 2.28 1.87 1j5cA16 PRO 38 HB3 -1.42 0.17 0.23 -0.04 2.02 0.95 1j5cA16 PRO 38 HG2 -0.05 0.07 0.07 -0.04 2.03 2.08 1j5cA16 PRO 38 HG3 0.19 -0.00 0.09 -0.04 2.03 2.26 1j5cA16 PRO 38 HD2 -0.04 0.07 0.21 -0.04 3.68 3.88 1j5cA16 PRO 38 HD3 0.18 0.07 0.30 -0.04 3.65 4.16 1j5cA16 HIS 39 H -0.08 0.11 -0.00 -0.55 8.41 7.89 1j5cA16 HIS 39 HA 0.09 0.14 0.61 -0.75 4.63 4.71 1j5cA16 HIS 39 HB2 0.04 -0.08 -0.24 -0.04 3.26 2.94 1j5cA16 HIS 39 HB3 0.10 -0.08 -0.02 -0.04 3.20 3.17 1j5cA16 HIS 39 HD2 0.14 -0.13 0.12 -0.04 6.97 7.05 1j5cA16 HIS 39 HE1 -0.06 -0.08 -0.05 -0.04 7.75 7.52 1j5cA16 ASN 40 H 0.16 0.19 0.04 -0.55 8.53 8.37 1j5cA16 ASN 40 HA 0.02 0.11 0.70 -0.75 4.76 4.83 1j5cA16 ASN 40 HB2 -0.00 -0.07 0.04 -0.04 2.88 2.81 1j5cA16 ASN 40 HB3 -0.05 0.09 -0.00 -0.04 2.79 2.79 1j5cA16 ASN 40 HD21 0.04 0.01 -0.03 -0.04 7.03 7.00 1j5cA16 ASN 40 HD22 -0.05 0.06 -0.00 -0.04 7.74 7.71 1j5cA16 ILE 41 H -0.14 0.21 0.03 -0.55 8.25 7.80 1j5cA16 ILE 41 HA -0.41 0.16 0.84 -0.75 4.18 4.02 1j5cA16 ILE 41 HB -0.81 -0.03 0.14 -0.04 1.89 1.15 1j5cA16 ILE 41 HG12 -0.78 0.03 -0.25 -0.04 1.49 0.45 1j5cA16 ILE 41 HG13 -0.25 -0.09 -0.87 -0.04 1.21 -0.04 1j5cA16 ILE 41 HG23 -1.60 0.02 -0.16 -0.04 0.93 -0.85 1j5cA16 ILE 41 HD13 -0.18 0.01 -0.09 -0.04 0.88 0.58 1j5cA16 VAL 42 H -0.18 0.09 -0.15 -0.55 8.24 7.46 1j5cA16 VAL 42 HA 0.13 0.14 0.67 -0.75 4.13 4.31 1j5cA16 VAL 42 HB -0.27 -0.00 0.01 -0.04 2.12 1.82 1j5cA16 VAL 42 HG13 0.00 0.00 -0.10 -0.04 0.97 0.83 1j5cA16 VAL 42 HG23 -0.10 -0.01 -0.06 -0.04 0.95 0.75 1j5cA16 PHE 43 H 0.32 0.20 0.16 -0.55 8.34 8.47 1j5cA16 PHE 43 HA 0.14 0.32 1.19 -0.75 4.62 5.52 1j5cA16 PHE 43 HB2 0.06 0.07 -0.08 -0.04 3.15 3.15 1j5cA16 PHE 43 HB3 0.15 -0.03 -0.05 -0.04 3.06 3.09 1j5cA16 PHE 43 HD2 0.09 -0.23 -0.23 -0.04 7.28 6.87 1j5cA16 PHE 43 HE2 -0.17 -0.05 -0.15 -0.04 7.38 6.97 1j5cA16 PHE 43 HZ -2.22 -0.08 -0.18 -0.04 7.32 4.80 1j5cA16 ALA 44 H 0.17 0.37 0.20 -0.55 8.40 8.59 1j5cA16 ALA 44 HA 0.14 0.13 0.56 -0.75 4.34 4.41 1j5cA16 ALA 44 HB3 0.05 0.00 0.01 -0.04 1.41 1.43 1j5cA16 ALA 45 H 0.04 0.19 0.03 -0.55 8.40 8.12 1j5cA16 ALA 45 HA 0.00 0.12 0.90 -0.75 4.34 4.60 1j5cA16 ALA 45 HB3 0.02 0.06 0.00 -0.04 1.41 1.45 1j5cA16 ASP 46 H -0.03 0.12 -0.09 -0.55 8.40 7.85 1j5cA16 ASP 46 HA -0.03 0.23 0.80 -0.75 4.63 4.88 1j5cA16 ASP 46 HB2 -0.04 -0.03 0.13 -0.04 2.71 2.72 1j5cA16 ASP 46 HB3 -0.05 0.06 0.03 -0.04 2.70 2.71 1j5cA16 GLY 47 H -0.08 0.13 0.12 -0.55 8.43 8.05 1j5cA16 GLY 47 HA2 -0.06 0.20 0.63 -0.51 4.01 4.27 1j5cA16 GLY 47 HA3 -0.08 0.03 0.35 -0.51 4.01 3.81 1j5cA16 VAL 48 H -0.09 0.11 -0.55 -0.55 8.24 7.15 1j5cA16 VAL 48 HA -0.14 0.17 0.82 -0.75 4.13 4.22 1j5cA16 VAL 48 HB -0.20 0.09 -0.01 -0.04 2.12 1.96 1j5cA16 VAL 48 HG13 -0.33 -0.05 0.02 -0.04 0.97 0.57 1j5cA16 VAL 48 HG23 -0.53 -0.02 -0.28 -0.04 0.95 0.08 1j5cA16 ASP 49 H -0.06 0.09 0.10 -0.55 8.40 7.98 1j5cA16 ASP 49 HA -0.02 0.18 0.33 -0.75 4.63 4.36 1j5cA16 ASP 49 HB2 -0.00 -0.28 0.03 -0.04 2.71 2.41 1j5cA16 ASP 49 HB3 -0.01 0.01 0.17 -0.04 2.70 2.82 1j5cA16 ALA 50 H -0.01 0.15 0.20 -0.55 8.40 8.19 1j5cA16 ALA 50 HA 0.01 0.21 0.57 -0.75 4.34 4.38 1j5cA16 ALA 50 HB3 -0.00 0.04 0.12 -0.04 1.41 1.53 1j5cA16 ASP 51 H -0.00 0.06 0.06 -0.55 8.40 7.98 1j5cA16 ASP 51 HA -0.01 0.17 0.38 -0.75 4.63 4.41 1j5cA16 ASP 51 HB2 -0.00 -0.07 0.15 -0.04 2.71 2.75 1j5cA16 ASP 51 HB3 -0.01 0.06 -0.07 -0.04 2.70 2.64 1j5cA16 THR 52 H 0.01 -0.03 -0.32 -0.55 8.28 7.39 1j5cA16 THR 52 HA 0.01 0.12 0.40 -0.75 4.39 4.17 1j5cA16 THR 52 HB 0.03 -0.06 0.05 -0.04 4.32 4.29 1j5cA16 THR 52 HG23 0.13 0.01 -0.06 -0.04 1.22 1.26 1j5cA16 ALA 53 H 0.04 0.42 -0.24 -0.55 8.40 8.08 1j5cA16 ALA 53 HA 0.19 -0.03 0.23 -0.75 4.34 3.98 1j5cA16 ALA 53 HB3 0.08 0.08 -0.10 -0.04 1.41 1.43 1j5cA16 ALA 54 H 0.01 0.40 -0.61 -0.55 8.40 7.65 1j5cA16 ALA 54 HA -0.01 0.01 0.37 -0.75 4.34 3.96 1j5cA16 ALA 54 HB3 -0.02 -0.02 0.13 -0.04 1.41 1.46 1j5cA16 LYS 55 H -0.05 0.45 -0.05 -0.55 8.42 8.21 1j5cA16 LYS 55 HA -0.13 0.02 0.44 -0.75 4.32 3.90 1j5cA16 LYS 55 HB2 -0.06 -0.03 0.17 -0.04 1.87 1.91 1j5cA16 LYS 55 HB3 -0.07 0.04 0.22 -0.04 1.79 1.94 1j5cA16 LYS 55 HG2 -0.13 0.04 -0.12 -0.04 1.46 1.21 1j5cA16 LYS 55 HG3 -0.08 -0.03 0.06 -0.04 1.46 1.37 1j5cA16 LYS 55 HD2 -0.06 0.01 0.03 -0.04 1.69 1.63 1j5cA16 LYS 55 HD3 -0.05 -0.06 0.02 -0.04 1.68 1.55 1j5cA16 LYS 55 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 1j5cA16 LYS 55 HE3 -0.04 0.02 0.03 -0.04 2.99 2.96 1j5cA16 LEU 56 H -0.15 0.45 -0.08 -0.55 8.37 8.05 1j5cA16 LEU 56 HA -0.40 -0.03 0.34 -0.75 4.35 3.51 1j5cA16 LEU 56 HB2 -0.19 0.01 -0.01 -0.04 1.64 1.42 1j5cA16 LEU 56 HB3 -0.68 -0.04 -0.04 -0.04 1.64 0.84 1j5cA16 LEU 56 HG -0.23 -0.04 -0.11 -0.04 1.64 1.22 1j5cA16 LEU 56 HD13 -0.18 0.06 -0.05 -0.04 0.93 0.72 1j5cA16 LEU 56 HD23 -1.40 -0.02 -0.19 -0.04 0.89 -0.76 1j5cA16 SER 57 H -0.21 0.22 -0.96 -0.55 8.46 6.97 1j5cA16 SER 57 HA 0.05 -0.04 0.73 -0.75 4.49 4.47 1j5cA16 SER 57 HB2 0.14 0.01 0.14 -0.04 3.95 4.20 1j5cA16 SER 57 HB3 -0.02 0.08 0.33 -0.04 3.93 4.28 1j5cA16 HIS 58 H 0.22 0.52 0.30 -0.55 8.41 8.91 1j5cA16 HIS 58 HA -0.29 0.11 0.63 -0.75 4.63 4.33 1j5cA16 HIS 58 HB2 -0.27 -0.07 0.21 -0.04 3.26 3.09 1j5cA16 HIS 58 HB3 -0.69 -0.15 0.05 -0.04 3.20 2.37 1j5cA16 HIS 58 HD2 -0.55 0.27 0.17 -0.04 6.97 6.81 1j5cA16 HIS 58 HE1 0.39 -0.15 -0.23 -0.04 7.75 7.71 1j5cA16 LYS 59 H -0.16 0.30 0.17 -0.55 8.42 8.18 1j5cA16 LYS 59 HA -0.06 0.16 0.77 -0.75 4.32 4.43 1j5cA16 LYS 59 HB2 -0.07 0.09 0.14 -0.04 1.87 1.98 1j5cA16 LYS 59 HB3 -0.05 -0.03 0.23 -0.04 1.79 1.90 1j5cA16 LYS 59 HG2 -0.03 -0.03 0.03 -0.04 1.46 1.39 1j5cA16 LYS 59 HG3 -0.03 -0.00 -0.13 -0.04 1.46 1.26 1j5cA16 LYS 59 HD2 -0.03 0.12 -0.06 -0.04 1.69 1.68 1j5cA16 LYS 59 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.62 1j5cA16 LYS 59 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.91 1j5cA16 LYS 59 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1j5cA16 GLY 60 H -0.19 0.03 -0.62 -0.55 8.43 7.10 1j5cA16 GLY 60 HA2 -0.04 0.21 0.74 -0.51 4.01 4.41 1j5cA16 GLY 60 HA3 -0.13 -0.05 0.29 -0.51 4.01 3.62 1j5cA16 LEU 61 H 0.12 0.21 0.06 -0.55 8.37 8.21 1j5cA16 LEU 61 HA -0.06 0.05 0.51 -0.75 4.35 4.09 1j5cA16 LEU 61 HB2 0.02 0.07 -0.40 -0.04 1.64 1.30 1j5cA16 LEU 61 HB3 0.07 -0.03 -0.02 -0.04 1.64 1.62 1j5cA16 LEU 61 HG -0.52 0.04 -0.02 -0.04 1.64 1.10 1j5cA16 LEU 61 HD13 -0.07 0.05 0.09 -0.04 0.93 0.96 1j5cA16 LEU 61 HD23 0.24 -0.01 -0.04 -0.04 0.89 1.05 1j5cA16 ALA 62 H -0.14 0.14 0.07 -0.55 8.40 7.93 1j5cA16 ALA 62 HA 0.01 0.16 0.95 -0.75 4.34 4.71 1j5cA16 ALA 62 HB3 0.05 0.03 0.03 -0.04 1.41 1.49 1j5cA16 PHE 63 H 0.08 0.05 0.19 -0.55 8.34 8.10 1j5cA16 PHE 63 HA 0.02 0.09 0.61 -0.75 4.62 4.60 1j5cA16 PHE 63 HB2 0.02 -0.06 -0.01 -0.04 3.15 3.05 1j5cA16 PHE 63 HB3 0.01 0.03 -0.06 -0.04 3.06 2.99 1j5cA16 PHE 63 HD2 0.02 -0.03 -0.11 -0.04 7.28 7.11 1j5cA16 PHE 63 HE2 0.01 0.02 -0.06 -0.04 7.38 7.31 1j5cA16 PHE 63 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 1j5cA16 ALA 64 H 0.15 0.02 0.22 -0.55 8.40 8.24 1j5cA16 ALA 64 HA 0.07 0.19 0.67 -0.75 4.34 4.52 1j5cA16 ALA 64 HB3 0.05 0.01 0.12 -0.04 1.41 1.54 1j5cA16 ALA 65 H 0.03 0.18 0.10 -0.55 8.40 8.17 1j5cA16 ALA 65 HA 0.02 0.15 0.53 -0.75 4.34 4.29 1j5cA16 ALA 65 HB3 0.03 0.08 0.14 -0.04 1.41 1.62 1j5cA16 GLY 66 H -0.00 0.17 -0.53 -0.55 8.43 7.52 1j5cA16 GLY 66 HA2 -0.01 0.22 0.82 -0.51 4.01 4.53 1j5cA16 GLY 66 HA3 -0.00 -0.05 0.21 -0.51 4.01 3.66 1j5cA16 GLU 67 H -0.03 -0.02 0.15 -0.55 8.60 8.15 1j5cA16 GLU 67 HA -0.07 0.13 0.61 -0.75 4.29 4.20 1j5cA16 GLU 67 HB2 -0.07 -0.08 0.21 -0.04 2.09 2.11 1j5cA16 GLU 67 HB3 -0.20 0.05 0.00 -0.04 1.99 1.80 1j5cA16 GLU 67 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.27 1j5cA16 GLU 67 HG3 0.00 -0.01 0.06 -0.04 2.34 2.36 1j5cA16 SER 68 H -0.14 0.24 0.24 -0.55 8.46 8.26 1j5cA16 SER 68 HA -0.32 0.21 0.87 -0.75 4.49 4.49 1j5cA16 SER 68 HB2 -0.02 0.04 -0.19 -0.04 3.95 3.74 1j5cA16 SER 68 HB3 -0.06 -0.04 -0.13 -0.04 3.93 3.67 1j5cA16 PHE 69 H -0.03 0.32 0.23 -0.55 8.34 8.30 1j5cA16 PHE 69 HA 0.14 0.16 0.81 -0.75 4.62 4.97 1j5cA16 PHE 69 HB2 0.32 0.01 0.05 -0.04 3.15 3.50 1j5cA16 PHE 69 HB3 0.49 0.05 0.12 -0.04 3.06 3.68 1j5cA16 PHE 69 HD2 0.02 0.06 -0.02 -0.04 7.28 7.30 1j5cA16 PHE 69 HE2 0.02 0.04 -0.07 -0.04 7.38 7.33 1j5cA16 PHE 69 HZ 0.02 -0.05 -0.25 -0.04 7.32 7.01 1j5cA16 THR 70 H 0.34 0.26 0.23 -0.55 8.28 8.57 1j5cA16 THR 70 HA 0.21 0.43 0.91 -0.75 4.39 5.19 1j5cA16 THR 70 HB 0.08 -0.03 -0.01 -0.04 4.32 4.32 1j5cA16 THR 70 HG23 0.00 0.02 -0.08 -0.04 1.22 1.12 1j5cA16 SER 71 H 0.10 0.38 0.27 -0.55 8.46 8.67 1j5cA16 SER 71 HA 0.05 0.16 0.81 -0.75 4.49 4.76 1j5cA16 SER 71 HB2 0.04 0.03 -0.01 -0.04 3.95 3.96 1j5cA16 SER 71 HB3 0.41 0.08 -0.22 -0.04 3.93 4.16 1j5cA16 THR 72 H 0.04 0.18 0.09 -0.55 8.28 8.04 1j5cA16 THR 72 HA 0.07 0.14 0.82 -0.75 4.39 4.67 1j5cA16 THR 72 HB 0.02 -0.05 0.09 -0.04 4.32 4.34 1j5cA16 THR 72 HG23 0.03 0.06 -0.16 -0.04 1.22 1.11 1j5cA16 PHE 73 H 0.22 0.86 0.29 -0.55 8.34 9.17 1j5cA16 PHE 73 HA -0.12 0.04 0.69 -0.75 4.62 4.47 1j5cA16 PHE 73 HB2 -0.03 0.09 0.07 -0.04 3.15 3.24 1j5cA16 PHE 73 HB3 0.02 -0.03 -0.05 -0.04 3.06 2.95 1j5cA16 PHE 73 HD2 -0.03 -0.05 -0.42 -0.04 7.28 6.74 1j5cA16 PHE 73 HE2 0.17 -0.02 -0.24 -0.04 7.38 7.25 1j5cA16 PHE 73 HZ 0.38 0.03 -0.19 -0.04 7.32 7.51 1j5cA16 THR 74 H 0.04 0.15 0.09 -0.55 8.28 8.01 1j5cA16 THR 74 HA 0.07 0.17 0.62 -0.75 4.39 4.50 1j5cA16 THR 74 HB 0.04 -0.06 0.04 -0.04 4.32 4.30 1j5cA16 THR 74 HG23 0.03 0.02 -0.04 -0.04 1.22 1.19 1j5cA16 GLU 75 H 0.11 0.01 0.07 -0.55 8.60 8.24 1j5cA16 GLU 75 HA 0.06 0.21 0.48 -0.75 4.29 4.28 1j5cA16 GLU 75 HB2 0.09 -0.06 0.12 -0.04 2.09 2.20 1j5cA16 GLU 75 HB3 0.05 -0.06 0.03 -0.04 1.99 1.96 1j5cA16 GLU 75 HG2 0.02 0.11 0.03 -0.04 2.34 2.45 1j5cA16 GLU 75 HG3 0.00 -0.06 0.02 -0.04 2.34 2.26 1j5cA16 PRO 76 HA 0.12 -0.00 0.31 -0.51 4.44 4.36 1j5cA16 PRO 76 HB2 0.05 0.07 0.19 -0.04 2.28 2.54 1j5cA16 PRO 76 HB3 0.06 0.01 0.07 -0.04 2.02 2.12 1j5cA16 PRO 76 HG2 0.03 0.01 0.10 -0.04 2.03 2.13 1j5cA16 PRO 76 HG3 0.04 0.06 0.12 -0.04 2.03 2.21 1j5cA16 PRO 76 HD2 0.03 0.03 0.12 -0.04 3.68 3.82 1j5cA16 PRO 76 HD3 0.05 0.31 0.32 -0.04 3.65 4.28 1j5cA16 GLY 77 H 0.11 0.52 -0.20 -0.55 8.43 8.30 1j5cA16 GLY 77 HA2 -0.00 0.26 0.80 -0.51 4.01 4.56 1j5cA16 GLY 77 HA3 -0.09 -0.05 0.24 -0.51 4.01 3.61 1j5cA16 THR 78 H -0.13 0.19 0.03 -0.55 8.28 7.81 1j5cA16 THR 78 HA 0.17 0.09 0.91 -0.75 4.39 4.80 1j5cA16 THR 78 HB -0.00 -0.08 0.08 -0.04 4.32 4.28 1j5cA16 THR 78 HG23 0.04 0.03 -0.06 -0.04 1.22 1.19 1j5cA16 TYR 79 H 0.46 0.12 0.03 -0.55 8.29 8.35 1j5cA16 TYR 79 HA 0.06 0.07 0.68 -0.75 4.56 4.62 1j5cA16 TYR 79 HB2 0.24 -0.02 -0.00 -0.04 3.06 3.24 1j5cA16 TYR 79 HB3 0.37 0.11 -0.03 -0.04 2.98 3.39 1j5cA16 TYR 79 HD2 -0.10 0.05 -0.11 -0.04 7.15 6.95 1j5cA16 TYR 79 HE2 -0.21 0.07 -0.14 -0.04 6.85 6.53 1j5cA16 THR 80 H 0.17 0.23 0.27 -0.55 8.28 8.40 1j5cA16 THR 80 HA -0.14 0.16 1.02 -0.75 4.39 4.68 1j5cA16 THR 80 HB -0.04 -0.10 0.07 -0.04 4.32 4.22 1j5cA16 THR 80 HG23 -0.17 0.02 0.03 -0.04 1.22 1.06 1j5cA16 TYR 81 H -0.61 0.54 0.35 -0.55 8.29 8.02 1j5cA16 TYR 81 HA -0.15 0.10 0.90 -0.75 4.56 4.65 1j5cA16 TYR 81 HB2 -0.89 0.03 -0.06 -0.04 3.06 2.10 1j5cA16 TYR 81 HB3 -1.75 -0.06 -0.31 -0.04 2.98 0.83 1j5cA16 TYR 81 HD2 -0.41 -0.07 -0.45 -0.04 7.15 6.17 1j5cA16 TYR 81 HE2 0.01 -0.00 -0.28 -0.04 6.85 6.54 1j5cA16 TYR 82 H 0.05 0.25 0.06 -0.55 8.29 8.10 1j5cA16 TYR 82 HA 0.14 0.17 0.64 -0.75 4.56 4.76 1j5cA16 TYR 82 HB2 0.01 0.27 0.11 -0.04 3.06 3.41 1j5cA16 TYR 82 HB3 -0.04 0.01 -0.21 -0.04 2.98 2.70 1j5cA16 TYR 82 HD2 -0.02 0.00 -0.12 -0.04 7.15 6.97 1j5cA16 TYR 82 HE2 0.01 -0.02 -0.09 -0.04 6.85 6.71 1j5cA16 CYS 83 H 0.25 0.16 0.05 -0.55 8.50 8.41 1j5cA16 CYS 83 HA -0.04 -0.01 0.31 -0.75 4.58 4.09 1j5cA16 CYS 83 HB2 0.14 0.02 0.11 -0.04 2.97 3.20 1j5cA16 CYS 83 HB3 -0.07 -0.08 0.04 -0.04 2.97 2.81 1j5cA16 GLU 84 H -0.24 0.02 0.25 -0.55 8.60 8.08 1j5cA16 GLU 84 HA -0.10 0.12 0.57 -0.75 4.29 4.12 1j5cA16 GLU 84 HB2 -0.36 -0.03 0.19 -0.04 2.09 1.84 1j5cA16 GLU 84 HB3 -0.10 0.00 0.03 -0.04 1.99 1.88 1j5cA16 GLU 84 HG2 0.02 0.01 0.07 -0.04 2.34 2.40 1j5cA16 GLU 84 HG3 -0.46 -0.00 0.03 -0.04 2.34 1.86 1j5cA16 PRO 85 HA 0.02 0.17 0.44 -0.51 4.44 4.56 1j5cA16 PRO 85 HB2 0.01 0.02 0.19 -0.04 2.28 2.45 1j5cA16 PRO 85 HB3 0.00 0.04 0.08 -0.04 2.02 2.11 1j5cA16 PRO 85 HG2 -0.01 -0.03 0.05 -0.04 2.03 2.00 1j5cA16 PRO 85 HG3 -0.03 0.08 0.06 -0.04 2.03 2.10 1j5cA16 PRO 85 HD2 -0.04 -0.05 0.07 -0.04 3.68 3.61 1j5cA16 PRO 85 HD3 -0.09 0.10 0.18 -0.04 3.65 3.81 1j5cA16 HIS 86 H 0.11 0.78 -0.38 -0.55 8.41 8.38 1j5cA16 HIS 86 HA 0.01 0.18 0.83 -0.75 4.63 4.90 1j5cA16 HIS 86 HB2 0.03 0.01 -0.33 -0.04 3.26 2.93 1j5cA16 HIS 86 HB3 0.03 -0.02 -0.22 -0.04 3.20 2.94 1j5cA16 HIS 86 HD2 0.01 -0.22 -0.06 -0.04 6.97 6.66 1j5cA16 HIS 86 HE1 -0.06 0.26 0.04 -0.04 7.75 7.95 1j5cA16 ARG 87 H -0.48 0.14 0.07 -0.55 8.46 7.64 1j5cA16 ARG 87 HA -0.05 0.09 0.36 -0.75 4.34 3.99 1j5cA16 ARG 87 HB2 -0.25 -0.01 0.16 -0.04 1.90 1.75 1j5cA16 ARG 87 HB3 -0.07 0.00 -0.02 -0.04 1.80 1.67 1j5cA16 ARG 87 HG2 -0.05 0.03 0.05 -0.04 1.67 1.65 1j5cA16 ARG 87 HG3 -0.10 0.03 0.04 -0.04 1.67 1.60 1j5cA16 ARG 87 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.11 1j5cA16 ARG 87 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.15 1j5cA16 GLY 88 H 0.09 -0.03 -0.11 -0.55 8.43 7.84 1j5cA16 GLY 88 HA2 0.05 0.08 0.34 -0.51 4.01 3.97 1j5cA16 GLY 88 HA3 0.13 -0.13 0.33 -0.51 4.01 3.83 1j5cA16 ALA 89 H 0.10 -0.04 -0.10 -0.55 8.40 7.81 1j5cA16 ALA 89 HA 0.09 0.11 0.30 -0.75 4.34 4.09 1j5cA16 ALA 89 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 1j5cA16 GLY 90 H 0.07 0.32 -0.03 -0.55 8.43 8.25 1j5cA16 GLY 90 HA2 0.05 0.08 0.30 -0.51 4.01 3.93 1j5cA16 GLY 90 HA3 0.03 0.02 0.63 -0.51 4.01 4.18 1j5cA16 MET 91 H -0.02 0.04 0.08 -0.55 8.47 8.03 1j5cA16 MET 91 HA -0.07 -0.19 0.55 -0.75 4.52 4.06 1j5cA16 MET 91 HB2 -0.12 -0.02 -0.20 -0.04 2.15 1.76 1j5cA16 MET 91 HB3 0.10 0.02 0.23 -0.04 2.03 2.34 1j5cA16 MET 91 HG2 -0.29 0.09 -0.06 -0.04 2.63 2.33 1j5cA16 MET 91 HG3 -0.40 -0.21 0.15 -0.04 2.56 2.05 1j5cA16 MET 91 HE3 -0.50 -0.03 0.05 -0.04 2.10 1.57 1j5cA16 VAL 92 H 0.04 -0.04 0.22 -0.55 8.24 7.91 1j5cA16 VAL 92 HA 0.02 0.31 0.86 -0.75 4.13 4.57 1j5cA16 VAL 92 HB -0.01 -0.01 0.13 -0.04 2.12 2.18 1j5cA16 VAL 92 HG13 0.00 -0.00 -0.13 -0.04 0.97 0.80 1j5cA16 VAL 92 HG23 0.03 -0.01 0.00 -0.04 0.95 0.93 1j5cA16 GLY 93 H -0.12 0.08 0.11 -0.55 8.43 7.95 1j5cA16 GLY 93 HA2 -0.02 -0.09 0.44 -0.51 4.01 3.84 1j5cA16 GLY 93 HA3 0.10 0.18 0.84 -0.51 4.01 4.63 1j5cA16 LYS 94 H -0.10 0.36 0.20 -0.55 8.42 8.33 1j5cA16 LYS 94 HA -0.53 0.07 0.84 -0.75 4.32 3.95 1j5cA16 LYS 94 HB2 -0.06 0.24 0.26 -0.04 1.87 2.28 1j5cA16 LYS 94 HB3 -0.21 -0.06 -0.05 -0.04 1.79 1.43 1j5cA16 LYS 94 HG2 -0.03 -0.06 -0.04 -0.04 1.46 1.29 1j5cA16 LYS 94 HG3 0.00 0.07 -0.14 -0.04 1.46 1.35 1j5cA16 LYS 94 HD2 -0.09 -0.08 -0.10 -0.04 1.69 1.38 1j5cA16 LYS 94 HD3 -0.03 -0.03 -0.06 -0.04 1.68 1.51 1j5cA16 LYS 94 HE2 -0.02 0.05 -0.07 -0.04 2.99 2.90 1j5cA16 LYS 94 HE3 -0.06 0.00 -0.05 -0.04 2.99 2.84 1j5cA16 VAL 95 H 0.23 0.76 0.33 -0.55 8.24 9.01 1j5cA16 VAL 95 HA 0.25 0.16 1.04 -0.75 4.13 4.81 1j5cA16 VAL 95 HB 0.83 -0.12 -0.07 -0.04 2.12 2.72 1j5cA16 VAL 95 HG13 0.16 0.00 -0.10 -0.04 0.97 1.00 1j5cA16 VAL 95 HG23 0.76 0.02 -0.40 -0.04 0.95 1.30 1j5cA16 VAL 96 H 0.23 0.46 0.22 -0.55 8.24 8.60 1j5cA16 VAL 96 HA 0.21 0.11 1.07 -0.75 4.13 4.77 1j5cA16 VAL 96 HB 0.10 -0.03 0.10 -0.04 2.12 2.26 1j5cA16 VAL 96 HG13 0.08 0.04 -0.06 -0.04 0.97 1.00 1j5cA16 VAL 96 HG23 0.08 -0.03 -0.24 -0.04 0.95 0.72 1j5cA16 VAL 97 H 0.27 0.58 0.23 -0.55 8.24 8.77 1j5cA16 VAL 97 HA 0.31 0.01 0.39 -0.75 4.13 4.08 1j5cA16 VAL 97 HB 0.19 -0.09 0.09 -0.04 2.12 2.28 1j5cA16 VAL 97 HG13 0.23 0.00 -0.45 -0.04 0.97 0.71 1j5cA16 VAL 97 HG23 0.39 -0.11 -0.14 -0.04 0.95 1.05 1j5cA16 ASP 98 H 0.12 -0.01 -0.11 -0.55 8.40 7.85 1j5cA16 ASP 98 HA 0.07 0.26 0.74 -0.75 4.63 4.94 1j5cA16 ASP 98 HB2 0.05 0.06 -0.08 -0.04 2.71 2.71 1j5cA16 ASP 98 HB3 0.04 -0.09 0.13 -0.04 2.70 2.74