============================================================================= 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 2.626 4.691 -2.179 -99.200 -91.000 TRP 31 1.040 0.343 -0.749 0.920 -99.200 -91.000 TRP6 31 1.020 0.011 -3.070 1.061 -99.200 -91.000 HIS 39 0.900 -1.332 7.595 -4.039 -99.200 -91.000 PHE 43 1.000 -0.042 -5.215 -3.546 -99.200 -91.000 HIS 58 0.900 -4.759 -3.545 -1.137 -99.200 -91.000 PHE 63 1.000 -11.467 9.996 -5.091 -99.200 -91.000 PHE 69 1.000 -7.698 0.707 -0.015 -99.200 -91.000 PHE 73 1.000 1.706 -10.090 0.549 -99.200 -91.000 TYR 79 0.840 3.350 -11.406 -2.807 -99.200 -91.000 TYR 81 0.840 3.667 -1.109 -3.129 -99.200 -91.000 TYR 82 0.840 1.619 -1.499 -11.736 -99.200 -91.000 HIS 86 0.900 -0.261 7.665 -8.427 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j5cA10 ALA 1 H -0.00 0.00 0.03 -0.55 8.40 7.88 1j5cA10 ALA 1 HA -0.01 -0.11 0.23 -0.75 4.34 3.70 1j5cA10 ALA 1 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.36 1j5cA10 ASN 2 H -0.02 0.07 0.11 -0.55 8.53 8.15 1j5cA10 ASN 2 HA -0.01 0.07 0.75 -0.75 4.76 4.82 1j5cA10 ASN 2 HB2 -0.03 0.40 0.15 -0.04 2.88 3.36 1j5cA10 ASN 2 HB3 -0.00 -0.13 0.14 -0.04 2.79 2.75 1j5cA10 ASN 2 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.98 1j5cA10 ASN 2 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.69 1j5cA10 ALA 3 H -0.03 0.11 0.30 -0.55 8.40 8.23 1j5cA10 ALA 3 HA -0.06 0.10 0.65 -0.75 4.34 4.28 1j5cA10 ALA 3 HB3 -0.05 0.06 0.08 -0.04 1.41 1.46 1j5cA10 THR 4 H -0.11 0.26 0.26 -0.55 8.28 8.15 1j5cA10 THR 4 HA -0.37 -0.00 0.77 -0.75 4.39 4.04 1j5cA10 THR 4 HB -0.13 0.01 -0.22 -0.04 4.32 3.94 1j5cA10 THR 4 HG23 -0.09 -0.01 -0.08 -0.04 1.22 1.00 1j5cA10 VAL 5 H -0.37 0.64 0.33 -0.55 8.24 8.30 1j5cA10 VAL 5 HA -0.07 0.16 0.70 -0.75 4.13 4.17 1j5cA10 VAL 5 HB -0.31 -0.07 -0.17 -0.04 2.12 1.52 1j5cA10 VAL 5 HG13 0.29 -0.03 -0.35 -0.04 0.97 0.84 1j5cA10 VAL 5 HG23 0.01 0.02 -0.31 -0.04 0.95 0.63 1j5cA10 LYS 6 H -0.04 0.36 0.03 -0.55 8.42 8.21 1j5cA10 LYS 6 HA -0.12 0.15 1.03 -0.75 4.32 4.62 1j5cA10 LYS 6 HB2 -0.08 0.19 0.19 -0.04 1.87 2.13 1j5cA10 LYS 6 HB3 -0.10 0.02 -0.02 -0.04 1.79 1.65 1j5cA10 LYS 6 HG2 -0.08 -0.03 -0.31 -0.04 1.46 1.01 1j5cA10 LYS 6 HG3 -0.05 0.02 -0.02 -0.04 1.46 1.37 1j5cA10 LYS 6 HD2 -0.06 0.03 -0.06 -0.04 1.69 1.56 1j5cA10 LYS 6 HD3 -0.05 -0.04 -0.08 -0.04 1.68 1.48 1j5cA10 LYS 6 HE2 -0.04 0.04 -0.02 -0.04 2.99 2.93 1j5cA10 LYS 6 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.85 1j5cA10 MET 7 H -0.27 0.42 0.20 -0.55 8.47 8.27 1j5cA10 MET 7 HA -2.88 -0.01 0.45 -0.75 4.52 1.31 1j5cA10 MET 7 HB2 -0.17 -0.18 0.29 -0.04 2.15 2.05 1j5cA10 MET 7 HB3 -0.55 0.10 0.04 -0.04 2.03 1.58 1j5cA10 MET 7 HG2 -0.08 -0.02 -0.15 -0.04 2.63 2.35 1j5cA10 MET 7 HG3 -0.07 0.16 -0.20 -0.04 2.56 2.41 1j5cA10 MET 7 HE3 0.04 -0.05 -0.35 -0.04 2.10 1.69 1j5cA10 GLY 8 H -0.87 0.03 0.29 -0.55 8.43 7.33 1j5cA10 GLY 8 HA2 0.14 0.24 0.11 -0.51 4.01 3.99 1j5cA10 GLY 8 HA3 0.02 0.18 0.68 -0.51 4.01 4.37 1j5cA10 SER 9 H 0.05 -0.03 0.05 -0.55 8.46 7.98 1j5cA10 SER 9 HA 0.01 0.19 0.50 -0.75 4.49 4.44 1j5cA10 SER 9 HB2 0.03 -0.12 0.13 -0.04 3.95 3.94 1j5cA10 SER 9 HB3 0.02 -0.24 0.12 -0.04 3.93 3.78 1j5cA10 ASP 10 H 0.00 0.12 0.12 -0.55 8.40 8.10 1j5cA10 ASP 10 HA -0.01 0.24 0.50 -0.75 4.63 4.61 1j5cA10 ASP 10 HB2 -0.00 -0.06 0.10 -0.04 2.71 2.71 1j5cA10 ASP 10 HB3 -0.01 0.02 -0.01 -0.04 2.70 2.67 1j5cA10 SER 11 H 0.01 -0.18 -0.29 -0.55 8.46 7.45 1j5cA10 SER 11 HA -0.00 0.26 0.85 -0.75 4.49 4.86 1j5cA10 SER 11 HB2 0.01 -0.05 -0.00 -0.04 3.95 3.86 1j5cA10 SER 11 HB3 0.01 -0.06 -0.01 -0.04 3.93 3.83 1j5cA10 GLY 12 H 0.01 -0.15 -0.10 -0.55 8.43 7.65 1j5cA10 GLY 12 HA2 0.01 0.13 0.24 -0.51 4.01 3.87 1j5cA10 GLY 12 HA3 0.00 0.17 0.63 -0.51 4.01 4.31 1j5cA10 ALA 13 H 0.03 0.11 0.19 -0.55 8.40 8.18 1j5cA10 ALA 13 HA 0.03 0.27 0.88 -0.75 4.34 4.77 1j5cA10 ALA 13 HB3 0.04 -0.01 0.03 -0.04 1.41 1.44 1j5cA10 LEU 14 H 0.07 0.02 0.18 -0.55 8.37 8.09 1j5cA10 LEU 14 HA 0.16 0.28 0.79 -0.75 4.35 4.82 1j5cA10 LEU 14 HB2 0.04 -0.04 0.14 -0.04 1.64 1.74 1j5cA10 LEU 14 HB3 0.08 -0.06 0.11 -0.04 1.64 1.73 1j5cA10 LEU 14 HG 0.09 0.08 -0.01 -0.04 1.64 1.76 1j5cA10 LEU 14 HD13 -0.14 0.05 -0.04 -0.04 0.93 0.76 1j5cA10 LEU 14 HD23 0.06 0.01 0.03 -0.04 0.89 0.94 1j5cA10 VAL 15 H 0.10 -0.04 0.12 -0.55 8.24 7.87 1j5cA10 VAL 15 HA 0.13 0.01 0.37 -0.75 4.13 3.88 1j5cA10 VAL 15 HB 0.08 0.05 0.06 -0.04 2.12 2.27 1j5cA10 VAL 15 HG13 0.04 0.00 0.06 -0.04 0.97 1.04 1j5cA10 VAL 15 HG23 0.07 -0.02 -0.04 -0.04 0.95 0.92 1j5cA10 PHE 16 H 0.29 0.00 0.22 -0.55 8.34 8.30 1j5cA10 PHE 16 HA 0.07 0.08 0.71 -0.75 4.62 4.73 1j5cA10 PHE 16 HB2 0.18 -0.09 0.13 -0.04 3.15 3.33 1j5cA10 PHE 16 HB3 0.18 0.13 -0.13 -0.04 3.06 3.20 1j5cA10 PHE 16 HD2 0.19 0.09 -0.17 -0.04 7.28 7.35 1j5cA10 PHE 16 HE2 -0.13 0.06 -0.11 -0.04 7.38 7.16 1j5cA10 PHE 16 HZ -0.66 0.02 -0.09 -0.04 7.32 6.54 1j5cA10 GLU 17 H 0.06 0.62 0.13 -0.55 8.60 8.86 1j5cA10 GLU 17 HA 0.10 -0.14 0.77 -0.75 4.29 4.26 1j5cA10 GLU 17 HB2 0.06 -0.01 -0.24 -0.04 2.09 1.86 1j5cA10 GLU 17 HB3 0.03 0.05 0.02 -0.04 1.99 2.05 1j5cA10 GLU 17 HG2 0.04 -0.10 0.11 -0.04 2.34 2.35 1j5cA10 GLU 17 HG3 0.03 -0.03 -0.01 -0.04 2.34 2.28 1j5cA10 PRO 18 HA 0.05 -0.05 0.46 -0.51 4.44 4.39 1j5cA10 PRO 18 HB2 0.04 0.29 0.03 -0.04 2.28 2.60 1j5cA10 PRO 18 HB3 0.02 -0.03 0.14 -0.04 2.02 2.11 1j5cA10 PRO 18 HG2 0.01 0.11 0.13 -0.04 2.03 2.25 1j5cA10 PRO 18 HG3 0.00 -0.00 0.13 -0.04 2.03 2.12 1j5cA10 PRO 18 HD2 0.00 0.09 0.33 -0.04 3.68 4.06 1j5cA10 PRO 18 HD3 -0.00 0.10 0.32 -0.04 3.65 4.03 1j5cA10 SER 19 H 0.08 0.07 0.22 -0.55 8.46 8.28 1j5cA10 SER 19 HA 0.18 0.06 0.30 -0.75 4.49 4.27 1j5cA10 SER 19 HB2 0.03 -0.10 -0.01 -0.04 3.95 3.83 1j5cA10 SER 19 HB3 0.07 0.08 0.20 -0.04 3.93 4.24 1j5cA10 THR 20 H 0.05 0.01 -0.07 -0.55 8.28 7.73 1j5cA10 THR 20 HA 0.08 0.48 0.96 -0.75 4.39 5.16 1j5cA10 THR 20 HB 0.03 -0.05 0.01 -0.04 4.32 4.26 1j5cA10 THR 20 HG23 0.02 0.00 -0.13 -0.04 1.22 1.08 1j5cA10 VAL 21 H 0.08 0.35 0.23 -0.55 8.24 8.35 1j5cA10 VAL 21 HA 0.02 0.08 0.76 -0.75 4.13 4.24 1j5cA10 VAL 21 HB -0.01 -0.02 0.06 -0.04 2.12 2.10 1j5cA10 VAL 21 HG13 0.03 0.15 -0.20 -0.04 0.97 0.91 1j5cA10 VAL 21 HG23 0.03 -0.01 -0.13 -0.04 0.95 0.80 1j5cA10 THR 22 H 0.00 0.14 0.18 -0.55 8.28 8.06 1j5cA10 THR 22 HA 0.01 0.32 0.95 -0.75 4.39 4.92 1j5cA10 THR 22 HB 0.00 0.01 0.03 -0.04 4.32 4.33 1j5cA10 THR 22 HG23 0.01 0.01 -0.03 -0.04 1.22 1.16 1j5cA10 ILE 23 H -0.00 0.72 0.43 -0.55 8.25 8.86 1j5cA10 ILE 23 HA 0.00 0.15 0.91 -0.75 4.18 4.49 1j5cA10 ILE 23 HB -0.00 0.04 -0.19 -0.04 1.89 1.70 1j5cA10 ILE 23 HG12 0.05 0.28 0.01 -0.04 1.49 1.79 1j5cA10 ILE 23 HG13 0.03 -0.10 0.14 -0.04 1.21 1.23 1j5cA10 ILE 23 HG23 -0.05 0.04 -0.26 -0.04 0.93 0.62 1j5cA10 ILE 23 HD13 0.16 -0.01 -0.38 -0.04 0.88 0.62 1j5cA10 LYS 24 H 0.02 0.14 0.19 -0.55 8.42 8.22 1j5cA10 LYS 24 HA 0.02 0.09 0.80 -0.75 4.32 4.48 1j5cA10 LYS 24 HB2 0.02 0.02 0.11 -0.04 1.87 1.98 1j5cA10 LYS 24 HB3 0.03 0.09 0.06 -0.04 1.79 1.93 1j5cA10 LYS 24 HG2 0.01 -0.03 -0.06 -0.04 1.46 1.34 1j5cA10 LYS 24 HG3 0.01 0.06 0.02 -0.04 1.46 1.51 1j5cA10 LYS 24 HD2 0.02 0.04 0.07 -0.04 1.69 1.78 1j5cA10 LYS 24 HD3 0.02 -0.05 0.08 -0.04 1.68 1.68 1j5cA10 LYS 24 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1j5cA10 LYS 24 HE3 0.01 0.03 0.02 -0.04 2.99 3.00 1j5cA10 ALA 25 H 0.04 0.10 0.16 -0.55 8.40 8.15 1j5cA10 ALA 25 HA 0.09 0.12 0.45 -0.75 4.34 4.24 1j5cA10 ALA 25 HB3 0.05 0.02 0.06 -0.04 1.41 1.49 1j5cA10 GLY 26 H 0.11 0.72 0.28 -0.55 8.43 8.99 1j5cA10 GLY 26 HA2 0.06 -0.06 0.25 -0.51 4.01 3.75 1j5cA10 GLY 26 HA3 0.04 0.13 0.74 -0.51 4.01 4.41 1j5cA10 GLU 27 H 0.07 0.27 -0.42 -0.55 8.60 7.97 1j5cA10 GLU 27 HA 0.04 0.09 0.46 -0.75 4.29 4.13 1j5cA10 GLU 27 HB2 0.05 0.12 0.13 -0.04 2.09 2.35 1j5cA10 GLU 27 HB3 0.04 -0.03 0.25 -0.04 1.99 2.20 1j5cA10 GLU 27 HG2 0.03 0.02 -0.12 -0.04 2.34 2.22 1j5cA10 GLU 27 HG3 0.03 -0.05 -0.08 -0.04 2.34 2.20 1j5cA10 GLU 28 H 0.04 0.12 0.23 -0.55 8.60 8.43 1j5cA10 GLU 28 HA 0.15 0.24 1.11 -0.75 4.29 5.03 1j5cA10 GLU 28 HB2 0.05 -0.06 -0.09 -0.04 2.09 1.94 1j5cA10 GLU 28 HB3 0.03 -0.07 -0.41 -0.04 1.99 1.50 1j5cA10 GLU 28 HG2 0.03 -0.04 -0.15 -0.04 2.34 2.13 1j5cA10 GLU 28 HG3 0.01 -0.02 -0.05 -0.04 2.34 2.24 1j5cA10 VAL 29 H 0.09 0.41 0.34 -0.55 8.24 8.53 1j5cA10 VAL 29 HA -0.25 0.55 1.01 -0.75 4.13 4.68 1j5cA10 VAL 29 HB -0.19 -0.01 0.01 -0.04 2.12 1.88 1j5cA10 VAL 29 HG13 -2.24 -0.01 -0.33 -0.04 0.97 -1.66 1j5cA10 VAL 29 HG23 -0.03 -0.01 -0.35 -0.04 0.95 0.52 1j5cA10 LYS 30 H -0.35 0.38 0.31 -0.55 8.42 8.20 1j5cA10 LYS 30 HA 0.00 0.34 1.07 -0.75 4.32 4.99 1j5cA10 LYS 30 HB2 -0.07 -0.03 -0.02 -0.04 1.87 1.71 1j5cA10 LYS 30 HB3 -0.12 -0.04 0.12 -0.04 1.79 1.71 1j5cA10 LYS 30 HG2 0.01 0.09 -0.11 -0.04 1.46 1.40 1j5cA10 LYS 30 HG3 0.01 -0.01 -0.08 -0.04 1.46 1.34 1j5cA10 LYS 30 HD2 -0.06 -0.03 -0.11 -0.04 1.69 1.45 1j5cA10 LYS 30 HD3 -0.03 -0.01 -0.13 -0.04 1.68 1.47 1j5cA10 LYS 30 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.85 1j5cA10 LYS 30 HE3 -0.04 -0.01 -0.06 -0.04 2.99 2.84 1j5cA10 TRP 31 H 0.31 0.49 0.14 -0.55 7.97 8.35 1j5cA10 TRP 31 HA -0.05 0.30 0.93 -0.75 4.62 5.05 1j5cA10 TRP 31 HB2 -0.06 -0.06 0.09 -0.04 3.23 3.16 1j5cA10 TRP 31 HB3 -0.05 0.01 -0.06 -0.04 3.23 3.09 1j5cA10 TRP 31 HD1 -0.00 0.00 -0.23 -0.04 7.22 6.95 1j5cA10 TRP 31 HE1 -0.48 0.05 -0.24 -0.04 10.20 9.49 1j5cA10 TRP 31 HE3 -0.03 -0.01 -0.26 -0.04 7.59 7.25 1j5cA10 TRP 31 HZ2 0.21 -0.00 -0.23 -0.04 7.44 7.37 1j5cA10 TRP 31 HZ3 0.18 -0.05 -0.08 -0.04 7.13 7.14 1j5cA10 TRP 31 HH2 0.48 -0.03 -0.13 -0.04 7.19 7.46 1j5cA10 VAL 32 H -0.04 0.46 0.18 -0.55 8.24 8.29 1j5cA10 VAL 32 HA -0.06 0.05 0.66 -0.75 4.13 4.03 1j5cA10 VAL 32 HB -0.06 0.03 0.07 -0.04 2.12 2.11 1j5cA10 VAL 32 HG13 -0.05 0.02 -0.24 -0.04 0.97 0.67 1j5cA10 VAL 32 HG23 -0.05 0.01 -0.13 -0.04 0.95 0.74 1j5cA10 ASN 33 H -0.09 0.15 -0.02 -0.55 8.53 8.03 1j5cA10 ASN 33 HA -0.01 0.09 0.48 -0.75 4.76 4.56 1j5cA10 ASN 33 HB2 -0.08 0.06 0.02 -0.04 2.88 2.84 1j5cA10 ASN 33 HB3 -0.04 -0.13 0.07 -0.04 2.79 2.64 1j5cA10 ASN 33 HD21 0.01 -0.02 -0.64 -0.04 7.03 6.33 1j5cA10 ASN 33 HD22 -0.01 0.13 -0.55 -0.04 7.74 7.27 1j5cA10 ASN 34 H -0.05 0.23 0.22 -0.55 8.53 8.38 1j5cA10 ASN 34 HA -0.03 0.03 0.43 -0.75 4.76 4.43 1j5cA10 ASN 34 HB2 -0.07 -0.08 -0.02 -0.04 2.88 2.67 1j5cA10 ASN 34 HB3 -0.06 0.25 0.09 -0.04 2.79 3.02 1j5cA10 ASN 34 HD21 -0.04 0.17 -0.28 -0.04 7.03 6.84 1j5cA10 ASN 34 HD22 -0.02 -0.08 -0.12 -0.04 7.74 7.48 1j5cA10 LYS 35 H 0.01 0.44 0.13 -0.55 8.42 8.45 1j5cA10 LYS 35 HA -0.02 0.09 0.37 -0.75 4.32 4.00 1j5cA10 LYS 35 HB2 -0.01 0.01 -0.28 -0.04 1.87 1.55 1j5cA10 LYS 35 HB3 -0.02 -0.09 0.08 -0.04 1.79 1.72 1j5cA10 LYS 35 HG2 -0.02 0.20 0.26 -0.04 1.46 1.86 1j5cA10 LYS 35 HG3 -0.01 -0.00 -0.04 -0.04 1.46 1.37 1j5cA10 LYS 35 HD2 -0.01 0.00 0.04 -0.04 1.69 1.68 1j5cA10 LYS 35 HD3 -0.02 -0.06 0.08 -0.04 1.68 1.63 1j5cA10 LYS 35 HE2 -0.03 0.08 0.08 -0.04 2.99 3.08 1j5cA10 LYS 35 HE3 -0.02 -0.00 0.05 -0.04 2.99 2.99 1j5cA10 LEU 36 H -0.06 0.07 0.10 -0.55 8.37 7.93 1j5cA10 LEU 36 HA -0.14 -0.01 0.36 -0.75 4.35 3.79 1j5cA10 LEU 36 HB2 0.07 0.10 -0.34 -0.04 1.64 1.43 1j5cA10 LEU 36 HB3 -0.23 0.05 0.21 -0.04 1.64 1.63 1j5cA10 LEU 36 HG 0.01 0.05 -0.08 -0.04 1.64 1.58 1j5cA10 LEU 36 HD13 -0.10 0.00 -0.03 -0.04 0.93 0.76 1j5cA10 LEU 36 HD23 -0.01 -0.05 -0.10 -0.04 0.89 0.68 1j5cA10 SER 37 H -0.17 -0.03 0.04 -0.55 8.46 7.76 1j5cA10 SER 37 HA -0.32 0.29 0.67 -0.75 4.49 4.37 1j5cA10 SER 37 HB2 -0.37 -0.03 0.13 -0.04 3.95 3.64 1j5cA10 SER 37 HB3 -0.14 0.07 -0.10 -0.04 3.93 3.72 1j5cA10 PRO 38 HA -0.38 0.27 0.44 -0.51 4.44 4.27 1j5cA10 PRO 38 HB2 -0.14 -0.07 0.06 -0.04 2.28 2.09 1j5cA10 PRO 38 HB3 -0.81 -0.03 -0.00 -0.04 2.02 1.14 1j5cA10 PRO 38 HG2 -0.09 0.23 0.09 -0.04 2.03 2.22 1j5cA10 PRO 38 HG3 -0.28 -0.04 0.06 -0.04 2.03 1.72 1j5cA10 PRO 38 HD2 -0.12 0.06 0.20 -0.04 3.68 3.78 1j5cA10 PRO 38 HD3 -0.25 0.05 0.27 -0.04 3.65 3.68 1j5cA10 HIS 39 H 0.05 0.12 0.20 -0.55 8.41 8.23 1j5cA10 HIS 39 HA 0.13 0.10 0.59 -0.75 4.63 4.70 1j5cA10 HIS 39 HB2 0.08 -0.02 -0.16 -0.04 3.26 3.12 1j5cA10 HIS 39 HB3 0.17 -0.10 -0.09 -0.04 3.20 3.13 1j5cA10 HIS 39 HD2 0.04 -0.08 0.00 -0.04 6.97 6.89 1j5cA10 HIS 39 HE1 0.30 -0.13 0.02 -0.04 7.75 7.90 1j5cA10 ASN 40 H 0.06 0.21 0.10 -0.55 8.53 8.35 1j5cA10 ASN 40 HA 0.04 0.20 1.03 -0.75 4.76 5.28 1j5cA10 ASN 40 HB2 -0.14 -0.12 0.16 -0.04 2.88 2.75 1j5cA10 ASN 40 HB3 -0.08 0.14 0.07 -0.04 2.79 2.87 1j5cA10 ASN 40 HD21 -0.03 0.07 -0.03 -0.04 7.03 7.00 1j5cA10 ASN 40 HD22 0.01 -0.12 -0.11 -0.04 7.74 7.48 1j5cA10 ILE 41 H -0.08 0.16 0.03 -0.55 8.25 7.81 1j5cA10 ILE 41 HA -0.31 0.20 0.78 -0.75 4.18 4.10 1j5cA10 ILE 41 HB -0.60 -0.04 0.17 -0.04 1.89 1.38 1j5cA10 ILE 41 HG12 -0.30 0.03 -0.16 -0.04 1.49 1.01 1j5cA10 ILE 41 HG13 -0.09 -0.10 -0.40 -0.04 1.21 0.58 1j5cA10 ILE 41 HG23 -1.45 0.02 -0.13 -0.04 0.93 -0.67 1j5cA10 ILE 41 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.78 1j5cA10 VAL 42 H -0.28 0.43 0.01 -0.55 8.24 7.85 1j5cA10 VAL 42 HA 0.07 0.09 0.60 -0.75 4.13 4.13 1j5cA10 VAL 42 HB -0.63 0.07 0.08 -0.04 2.12 1.60 1j5cA10 VAL 42 HG13 -0.07 -0.02 -0.11 -0.04 0.97 0.73 1j5cA10 VAL 42 HG23 -0.20 0.06 -0.07 -0.04 0.95 0.70 1j5cA10 PHE 43 H 0.30 0.18 0.18 -0.55 8.34 8.45 1j5cA10 PHE 43 HA 0.17 0.30 1.15 -0.75 4.62 5.49 1j5cA10 PHE 43 HB2 0.05 0.07 -0.05 -0.04 3.15 3.18 1j5cA10 PHE 43 HB3 0.20 -0.03 -0.07 -0.04 3.06 3.12 1j5cA10 PHE 43 HD2 0.12 -0.20 -0.14 -0.04 7.28 7.01 1j5cA10 PHE 43 HE2 -0.12 -0.05 -0.08 -0.04 7.38 7.08 1j5cA10 PHE 43 HZ -1.82 -0.10 -0.14 -0.04 7.32 5.22 1j5cA10 ALA 44 H 0.23 0.43 0.28 -0.55 8.40 8.80 1j5cA10 ALA 44 HA 0.18 0.13 0.63 -0.75 4.34 4.52 1j5cA10 ALA 44 HB3 0.10 -0.00 0.02 -0.04 1.41 1.48 1j5cA10 ALA 45 H 0.10 0.17 0.05 -0.55 8.40 8.17 1j5cA10 ALA 45 HA 0.13 0.14 0.86 -0.75 4.34 4.71 1j5cA10 ALA 45 HB3 0.08 0.08 0.02 -0.04 1.41 1.55 1j5cA10 ASP 46 H 0.05 0.17 -0.14 -0.55 8.40 7.93 1j5cA10 ASP 46 HA 0.01 0.20 0.75 -0.75 4.63 4.85 1j5cA10 ASP 46 HB2 -0.00 -0.00 0.14 -0.04 2.71 2.81 1j5cA10 ASP 46 HB3 -0.02 0.05 0.08 -0.04 2.70 2.77 1j5cA10 GLY 47 H -0.04 0.14 0.10 -0.55 8.43 8.09 1j5cA10 GLY 47 HA2 -0.02 0.17 0.59 -0.51 4.01 4.23 1j5cA10 GLY 47 HA3 -0.05 0.02 0.38 -0.51 4.01 3.85 1j5cA10 VAL 48 H 0.01 0.22 -0.83 -0.55 8.24 7.08 1j5cA10 VAL 48 HA 0.01 0.15 0.68 -0.75 4.13 4.22 1j5cA10 VAL 48 HB 0.14 0.08 -0.06 -0.04 2.12 2.24 1j5cA10 VAL 48 HG13 0.23 -0.04 0.00 -0.04 0.97 1.12 1j5cA10 VAL 48 HG23 -0.44 0.02 -0.35 -0.04 0.95 0.14 1j5cA10 ASP 49 H 0.09 0.08 0.09 -0.55 8.40 8.11 1j5cA10 ASP 49 HA 0.04 0.20 0.37 -0.75 4.63 4.49 1j5cA10 ASP 49 HB2 0.05 0.13 0.14 -0.04 2.71 2.99 1j5cA10 ASP 49 HB3 0.06 -0.20 0.04 -0.04 2.70 2.56 1j5cA10 ALA 50 H 0.03 0.11 0.21 -0.55 8.40 8.20 1j5cA10 ALA 50 HA 0.05 0.26 0.73 -0.75 4.34 4.63 1j5cA10 ALA 50 HB3 0.02 0.05 0.09 -0.04 1.41 1.53 1j5cA10 ASP 51 H 0.02 0.06 0.13 -0.55 8.40 8.06 1j5cA10 ASP 51 HA -0.01 0.16 0.38 -0.75 4.63 4.41 1j5cA10 ASP 51 HB2 0.01 -0.07 0.17 -0.04 2.71 2.77 1j5cA10 ASP 51 HB3 -0.01 0.07 -0.06 -0.04 2.70 2.66 1j5cA10 THR 52 H 0.03 -0.02 -0.30 -0.55 8.28 7.43 1j5cA10 THR 52 HA -0.04 0.14 0.45 -0.75 4.39 4.19 1j5cA10 THR 52 HB 0.09 -0.12 0.00 -0.04 4.32 4.26 1j5cA10 THR 52 HG23 0.14 0.04 -0.17 -0.04 1.22 1.19 1j5cA10 ALA 53 H 0.09 0.19 -0.43 -0.55 8.40 7.71 1j5cA10 ALA 53 HA 0.12 0.02 0.22 -0.75 4.34 3.94 1j5cA10 ALA 53 HB3 0.18 0.03 -0.08 -0.04 1.41 1.50 1j5cA10 ALA 54 H -0.01 0.34 -0.65 -0.55 8.40 7.53 1j5cA10 ALA 54 HA -0.04 0.05 0.41 -0.75 4.34 4.00 1j5cA10 ALA 54 HB3 -0.04 0.05 0.12 -0.04 1.41 1.49 1j5cA10 LYS 55 H -0.12 0.36 -0.04 -0.55 8.42 8.06 1j5cA10 LYS 55 HA -0.21 0.04 0.42 -0.75 4.32 3.81 1j5cA10 LYS 55 HB2 -0.14 0.05 0.23 -0.04 1.87 1.97 1j5cA10 LYS 55 HB3 -0.23 0.00 0.07 -0.04 1.79 1.59 1j5cA10 LYS 55 HG2 -0.18 0.01 0.06 -0.04 1.46 1.31 1j5cA10 LYS 55 HG3 -0.13 -0.02 0.07 -0.04 1.46 1.34 1j5cA10 LYS 55 HD2 -0.10 -0.02 0.04 -0.04 1.69 1.57 1j5cA10 LYS 55 HD3 -0.13 -0.02 0.03 -0.04 1.68 1.52 1j5cA10 LYS 55 HE2 -0.09 0.01 0.02 -0.04 2.99 2.89 1j5cA10 LYS 55 HE3 -0.07 -0.01 0.02 -0.04 2.99 2.88 1j5cA10 LEU 56 H -0.32 0.49 -0.13 -0.55 8.37 7.86 1j5cA10 LEU 56 HA -0.68 -0.01 0.37 -0.75 4.35 3.28 1j5cA10 LEU 56 HB2 -0.43 0.02 -0.03 -0.04 1.64 1.15 1j5cA10 LEU 56 HB3 -0.88 -0.05 -0.02 -0.04 1.64 0.65 1j5cA10 LEU 56 HG -0.68 -0.01 -0.02 -0.04 1.64 0.89 1j5cA10 LEU 56 HD13 -0.71 -0.04 -0.13 -0.04 0.93 0.01 1j5cA10 LEU 56 HD23 -2.24 -0.06 -0.27 -0.04 0.89 -1.71 1j5cA10 SER 57 H -0.30 0.14 -1.01 -0.55 8.46 6.74 1j5cA10 SER 57 HA -0.00 -0.03 0.76 -0.75 4.49 4.46 1j5cA10 SER 57 HB2 0.09 0.07 0.15 -0.04 3.95 4.22 1j5cA10 SER 57 HB3 -0.07 0.03 0.41 -0.04 3.93 4.26 1j5cA10 HIS 58 H 0.14 0.49 0.27 -0.55 8.41 8.76 1j5cA10 HIS 58 HA -0.28 0.08 0.56 -0.75 4.63 4.23 1j5cA10 HIS 58 HB2 -0.22 0.09 0.23 -0.04 3.26 3.33 1j5cA10 HIS 58 HB3 -0.48 -0.16 0.05 -0.04 3.20 2.57 1j5cA10 HIS 58 HD2 -0.72 0.33 0.11 -0.04 6.97 6.65 1j5cA10 HIS 58 HE1 0.20 -0.16 -0.15 -0.04 7.75 7.60 1j5cA10 LYS 59 H -0.17 0.28 0.20 -0.55 8.42 8.17 1j5cA10 LYS 59 HA -0.08 0.15 0.66 -0.75 4.32 4.30 1j5cA10 LYS 59 HB2 -0.10 0.02 0.16 -0.04 1.87 1.91 1j5cA10 LYS 59 HB3 -0.06 -0.05 0.21 -0.04 1.79 1.85 1j5cA10 LYS 59 HG2 -0.06 0.03 -0.25 -0.04 1.46 1.14 1j5cA10 LYS 59 HG3 -0.06 0.01 0.02 -0.04 1.46 1.39 1j5cA10 LYS 59 HD2 -0.04 -0.02 0.03 -0.04 1.69 1.62 1j5cA10 LYS 59 HD3 -0.04 -0.00 -0.05 -0.04 1.68 1.54 1j5cA10 LYS 59 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1j5cA10 LYS 59 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1j5cA10 GLY 60 H -0.17 0.10 -0.74 -0.55 8.43 7.08 1j5cA10 GLY 60 HA2 -0.05 0.21 0.82 -0.51 4.01 4.48 1j5cA10 GLY 60 HA3 -0.19 -0.03 0.25 -0.51 4.01 3.53 1j5cA10 LEU 61 H 0.14 0.20 0.09 -0.55 8.37 8.25 1j5cA10 LEU 61 HA 0.15 0.37 0.75 -0.75 4.35 4.88 1j5cA10 LEU 61 HB2 0.11 -0.02 -0.04 -0.04 1.64 1.65 1j5cA10 LEU 61 HB3 0.08 0.12 -0.13 -0.04 1.64 1.67 1j5cA10 LEU 61 HG 0.20 -0.06 0.11 -0.04 1.64 1.85 1j5cA10 LEU 61 HD13 0.35 -0.00 -0.04 -0.04 0.93 1.19 1j5cA10 LEU 61 HD23 0.07 -0.01 -0.15 -0.04 0.89 0.77 1j5cA10 ALA 62 H 0.26 0.63 0.30 -0.55 8.40 9.04 1j5cA10 ALA 62 HA 0.23 0.05 0.75 -0.75 4.34 4.61 1j5cA10 ALA 62 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 1j5cA10 PHE 63 H 0.25 0.07 0.21 -0.55 8.34 8.32 1j5cA10 PHE 63 HA 0.03 0.18 0.91 -0.75 4.62 4.98 1j5cA10 PHE 63 HB2 0.04 0.01 0.17 -0.04 3.15 3.33 1j5cA10 PHE 63 HB3 0.02 -0.00 0.05 -0.04 3.06 3.09 1j5cA10 PHE 63 HD2 0.03 0.03 -0.11 -0.04 7.28 7.19 1j5cA10 PHE 63 HE2 0.02 0.00 -0.05 -0.04 7.38 7.32 1j5cA10 PHE 63 HZ 0.02 0.00 -0.03 -0.04 7.32 7.27 1j5cA10 ALA 64 H 0.19 0.04 0.18 -0.55 8.40 8.26 1j5cA10 ALA 64 HA 0.08 0.12 0.54 -0.75 4.34 4.33 1j5cA10 ALA 64 HB3 0.05 0.02 0.05 -0.04 1.41 1.49 1j5cA10 ALA 65 H 0.02 0.15 0.12 -0.55 8.40 8.15 1j5cA10 ALA 65 HA -0.01 0.15 0.47 -0.75 4.34 4.20 1j5cA10 ALA 65 HB3 -0.00 0.03 0.16 -0.04 1.41 1.56 1j5cA10 GLY 66 H -0.03 0.22 0.23 -0.55 8.43 8.30 1j5cA10 GLY 66 HA2 -0.03 0.05 0.34 -0.51 4.01 3.87 1j5cA10 GLY 66 HA3 -0.01 0.05 0.34 -0.51 4.01 3.88 1j5cA10 GLU 67 H -0.04 0.32 0.14 -0.55 8.60 8.48 1j5cA10 GLU 67 HA -0.05 0.13 0.72 -0.75 4.29 4.33 1j5cA10 GLU 67 HB2 -0.02 -0.02 0.27 -0.04 2.09 2.27 1j5cA10 GLU 67 HB3 -0.02 0.05 0.07 -0.04 1.99 2.04 1j5cA10 GLU 67 HG2 0.04 0.03 0.04 -0.04 2.34 2.40 1j5cA10 GLU 67 HG3 0.01 0.00 -0.06 -0.04 2.34 2.24 1j5cA10 SER 68 H -0.10 0.24 0.26 -0.55 8.46 8.32 1j5cA10 SER 68 HA -0.42 0.22 1.02 -0.75 4.49 4.55 1j5cA10 SER 68 HB2 -0.05 0.08 -0.18 -0.04 3.95 3.76 1j5cA10 SER 68 HB3 -0.09 -0.13 -0.03 -0.04 3.93 3.64 1j5cA10 PHE 69 H -0.07 0.36 0.26 -0.55 8.34 8.33 1j5cA10 PHE 69 HA 0.15 0.20 0.91 -0.75 4.62 5.12 1j5cA10 PHE 69 HB2 0.07 -0.00 0.05 -0.04 3.15 3.23 1j5cA10 PHE 69 HB3 0.45 0.04 0.13 -0.04 3.06 3.63 1j5cA10 PHE 69 HD2 0.01 0.04 -0.09 -0.04 7.28 7.20 1j5cA10 PHE 69 HE2 0.06 0.00 -0.11 -0.04 7.38 7.29 1j5cA10 PHE 69 HZ 0.08 -0.04 -0.28 -0.04 7.32 7.04 1j5cA10 THR 70 H 0.43 0.27 0.23 -0.55 8.28 8.66 1j5cA10 THR 70 HA 0.34 0.42 0.90 -0.75 4.39 5.30 1j5cA10 THR 70 HB 0.12 -0.02 -0.04 -0.04 4.32 4.33 1j5cA10 THR 70 HG23 0.07 0.00 -0.14 -0.04 1.22 1.10 1j5cA10 SER 71 H 0.26 0.29 0.26 -0.55 8.46 8.72 1j5cA10 SER 71 HA -0.06 0.16 0.81 -0.75 4.49 4.65 1j5cA10 SER 71 HB2 -0.30 0.05 0.04 -0.04 3.95 3.70 1j5cA10 SER 71 HB3 0.51 0.06 -0.19 -0.04 3.93 4.27 1j5cA10 THR 72 H -0.18 0.19 0.11 -0.55 8.28 7.85 1j5cA10 THR 72 HA 0.01 0.24 0.98 -0.75 4.39 4.87 1j5cA10 THR 72 HB -0.07 -0.05 -0.03 -0.04 4.32 4.13 1j5cA10 THR 72 HG23 0.01 0.02 -0.19 -0.04 1.22 1.02 1j5cA10 PHE 73 H 0.17 0.80 0.14 -0.55 8.34 8.90 1j5cA10 PHE 73 HA -0.03 0.13 0.97 -0.75 4.62 4.93 1j5cA10 PHE 73 HB2 0.04 0.08 0.10 -0.04 3.15 3.32 1j5cA10 PHE 73 HB3 0.09 0.13 0.01 -0.04 3.06 3.25 1j5cA10 PHE 73 HD2 -0.12 0.04 -0.14 -0.04 7.28 7.01 1j5cA10 PHE 73 HE2 -1.51 0.00 -0.16 -0.04 7.38 5.67 1j5cA10 PHE 73 HZ -0.06 0.05 -0.15 -0.04 7.32 7.12 1j5cA10 THR 74 H 0.05 0.22 0.03 -0.55 8.28 8.03 1j5cA10 THR 74 HA 0.07 0.09 0.51 -0.75 4.39 4.31 1j5cA10 THR 74 HB 0.05 0.00 0.01 -0.04 4.32 4.34 1j5cA10 THR 74 HG23 0.03 0.01 0.06 -0.04 1.22 1.28 1j5cA10 GLU 75 H 0.23 0.05 -0.57 -0.55 8.60 7.77 1j5cA10 GLU 75 HA 0.11 0.24 0.86 -0.75 4.29 4.75 1j5cA10 GLU 75 HB2 0.15 -0.14 -0.14 -0.04 2.09 1.93 1j5cA10 GLU 75 HB3 0.20 0.03 -0.09 -0.04 1.99 2.08 1j5cA10 GLU 75 HG2 0.08 0.07 0.02 -0.04 2.34 2.47 1j5cA10 GLU 75 HG3 0.08 0.08 0.13 -0.04 2.34 2.59 1j5cA10 PRO 76 HA 0.09 0.04 0.37 -0.51 4.44 4.43 1j5cA10 PRO 76 HB2 0.03 0.05 -0.04 -0.04 2.28 2.28 1j5cA10 PRO 76 HB3 0.05 0.19 -0.10 -0.04 2.02 2.12 1j5cA10 PRO 76 HG2 0.04 0.02 0.06 -0.04 2.03 2.11 1j5cA10 PRO 76 HG3 0.04 0.02 0.05 -0.04 2.03 2.11 1j5cA10 PRO 76 HD2 0.07 0.08 0.20 -0.04 3.68 3.99 1j5cA10 PRO 76 HD3 0.08 0.17 0.15 -0.04 3.65 4.00 1j5cA10 GLY 77 H 0.03 0.50 0.32 -0.55 8.43 8.73 1j5cA10 GLY 77 HA2 -0.03 0.04 0.33 -0.51 4.01 3.84 1j5cA10 GLY 77 HA3 -0.08 0.06 0.51 -0.51 4.01 3.98 1j5cA10 THR 78 H -0.20 0.21 0.06 -0.55 8.28 7.80 1j5cA10 THR 78 HA 0.00 0.11 0.91 -0.75 4.39 4.67 1j5cA10 THR 78 HB -0.05 -0.07 0.11 -0.04 4.32 4.26 1j5cA10 THR 78 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.17 1j5cA10 TYR 79 H 0.24 0.11 0.03 -0.55 8.29 8.12 1j5cA10 TYR 79 HA 0.13 0.11 0.77 -0.75 4.56 4.82 1j5cA10 TYR 79 HB2 0.22 -0.03 -0.01 -0.04 3.06 3.20 1j5cA10 TYR 79 HB3 0.50 0.09 0.00 -0.04 2.98 3.54 1j5cA10 TYR 79 HD2 0.00 0.02 -0.11 -0.04 7.15 7.03 1j5cA10 TYR 79 HE2 0.17 0.04 -0.16 -0.04 6.85 6.87 1j5cA10 THR 80 H 0.25 0.22 0.26 -0.55 8.28 8.47 1j5cA10 THR 80 HA -0.07 0.16 0.96 -0.75 4.39 4.69 1j5cA10 THR 80 HB -0.01 -0.10 0.06 -0.04 4.32 4.23 1j5cA10 THR 80 HG23 -0.15 0.05 0.02 -0.04 1.22 1.10 1j5cA10 TYR 81 H -0.63 0.49 0.32 -0.55 8.29 7.92 1j5cA10 TYR 81 HA -0.17 0.13 1.06 -0.75 4.56 4.83 1j5cA10 TYR 81 HB2 -0.78 0.07 -0.05 -0.04 3.06 2.27 1j5cA10 TYR 81 HB3 -1.67 -0.10 -0.24 -0.04 2.98 0.92 1j5cA10 TYR 81 HD2 -0.36 -0.08 -0.28 -0.04 7.15 6.40 1j5cA10 TYR 81 HE2 -0.04 -0.09 -0.25 -0.04 6.85 6.43 1j5cA10 TYR 82 H -0.16 0.37 0.29 -0.55 8.29 8.24 1j5cA10 TYR 82 HA -0.20 0.18 0.81 -0.75 4.56 4.60 1j5cA10 TYR 82 HB2 -0.11 0.07 0.09 -0.04 3.06 3.07 1j5cA10 TYR 82 HB3 -0.15 -0.02 -0.20 -0.04 2.98 2.57 1j5cA10 TYR 82 HD2 -0.08 0.08 -0.09 -0.04 7.15 7.01 1j5cA10 TYR 82 HE2 -0.02 -0.04 -0.16 -0.04 6.85 6.59 1j5cA10 CYS 83 H -0.08 0.32 0.17 -0.55 8.50 8.36 1j5cA10 CYS 83 HA -0.36 0.30 0.94 -0.75 4.58 4.71 1j5cA10 CYS 83 HB2 -0.30 0.06 -0.02 -0.04 2.97 2.67 1j5cA10 CYS 83 HB3 -1.67 -0.08 -0.07 -0.04 2.97 1.10 1j5cA10 GLU 84 H -0.43 0.07 -0.02 -0.55 8.60 7.68 1j5cA10 GLU 84 HA -0.00 0.31 0.64 -0.75 4.29 4.49 1j5cA10 GLU 84 HB2 -0.10 -0.00 -0.32 -0.04 2.09 1.62 1j5cA10 GLU 84 HB3 -0.02 -0.03 -0.01 -0.04 1.99 1.89 1j5cA10 GLU 84 HG2 0.06 -0.08 0.10 -0.04 2.34 2.37 1j5cA10 GLU 84 HG3 0.12 0.21 0.29 -0.04 2.34 2.92 1j5cA10 PRO 85 HA 0.03 0.09 0.52 -0.51 4.44 4.57 1j5cA10 PRO 85 HB2 0.01 0.05 0.20 -0.04 2.28 2.50 1j5cA10 PRO 85 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 1j5cA10 PRO 85 HG2 -0.05 0.06 0.03 -0.04 2.03 2.04 1j5cA10 PRO 85 HG3 -0.04 0.07 0.04 -0.04 2.03 2.06 1j5cA10 PRO 85 HD2 -0.18 -0.01 0.14 -0.04 3.68 3.59 1j5cA10 PRO 85 HD3 -0.10 0.17 0.11 -0.04 3.65 3.78 1j5cA10 HIS 86 H 0.17 0.61 -0.46 -0.55 8.41 8.19 1j5cA10 HIS 86 HA -0.04 0.16 0.43 -0.75 4.63 4.42 1j5cA10 HIS 86 HB2 -0.08 0.27 -0.05 -0.04 3.26 3.37 1j5cA10 HIS 86 HB3 0.04 -0.05 -0.49 -0.04 3.20 2.66 1j5cA10 HIS 86 HD2 0.05 0.04 -0.65 -0.04 6.97 6.36 1j5cA10 HIS 86 HE1 0.20 0.06 -0.10 -0.04 7.75 7.87 1j5cA10 ARG 87 H 0.10 0.11 0.08 -0.55 8.46 8.19 1j5cA10 ARG 87 HA 0.06 -0.01 0.37 -0.75 4.34 4.01 1j5cA10 ARG 87 HB2 -0.00 -0.01 -0.15 -0.04 1.90 1.70 1j5cA10 ARG 87 HB3 -0.03 0.08 0.19 -0.04 1.80 2.00 1j5cA10 ARG 87 HG2 0.02 -0.02 0.08 -0.04 1.67 1.71 1j5cA10 ARG 87 HG3 0.01 -0.01 0.04 -0.04 1.67 1.67 1j5cA10 ARG 87 HD2 -0.01 0.02 0.06 -0.04 3.22 3.25 1j5cA10 ARG 87 HD3 0.00 -0.02 0.06 -0.04 3.22 3.22 1j5cA10 GLY 88 H 0.22 0.32 -0.07 -0.55 8.43 8.36 1j5cA10 GLY 88 HA2 0.10 -0.02 0.29 -0.51 4.01 3.87 1j5cA10 GLY 88 HA3 0.12 0.15 0.41 -0.51 4.01 4.17 1j5cA10 ALA 89 H 0.17 -0.02 0.12 -0.55 8.40 8.12 1j5cA10 ALA 89 HA 0.09 0.18 0.20 -0.75 4.34 4.05 1j5cA10 ALA 89 HB3 0.08 0.02 -0.06 -0.04 1.41 1.41 1j5cA10 GLY 90 H 0.07 0.01 0.16 -0.55 8.43 8.13 1j5cA10 GLY 90 HA2 0.01 0.01 0.40 -0.51 4.01 3.91 1j5cA10 GLY 90 HA3 0.03 0.00 0.38 -0.51 4.01 3.91 1j5cA10 MET 91 H -0.05 0.07 0.16 -0.55 8.47 8.10 1j5cA10 MET 91 HA -0.08 -0.11 0.48 -0.75 4.52 4.05 1j5cA10 MET 91 HB2 -0.11 0.19 -0.31 -0.04 2.15 1.88 1j5cA10 MET 91 HB3 -0.24 0.21 0.35 -0.04 2.03 2.30 1j5cA10 MET 91 HG2 -0.75 0.03 0.10 -0.04 2.63 1.97 1j5cA10 MET 91 HG3 -0.39 -0.13 0.18 -0.04 2.56 2.18 1j5cA10 MET 91 HE3 -0.50 0.03 -0.20 -0.04 2.10 1.39 1j5cA10 VAL 92 H -0.06 0.05 0.19 -0.55 8.24 7.87 1j5cA10 VAL 92 HA -0.12 0.07 0.37 -0.75 4.13 3.70 1j5cA10 VAL 92 HB -0.03 -0.05 0.10 -0.04 2.12 2.10 1j5cA10 VAL 92 HG13 -0.05 0.02 -0.00 -0.04 0.97 0.89 1j5cA10 VAL 92 HG23 -0.04 -0.01 0.11 -0.04 0.95 0.97 1j5cA10 GLY 93 H -0.10 -0.24 -0.60 -0.55 8.43 6.94 1j5cA10 GLY 93 HA2 -0.01 -0.12 0.39 -0.51 4.01 3.76 1j5cA10 GLY 93 HA3 -0.02 -0.05 0.34 -0.51 4.01 3.77 1j5cA10 LYS 94 H -0.01 0.28 0.25 -0.55 8.42 8.38 1j5cA10 LYS 94 HA -0.34 0.05 0.87 -0.75 4.32 4.14 1j5cA10 LYS 94 HB2 -0.05 0.18 0.41 -0.04 1.87 2.38 1j5cA10 LYS 94 HB3 -0.18 0.16 0.01 -0.04 1.79 1.74 1j5cA10 LYS 94 HG2 -0.02 -0.13 -0.03 -0.04 1.46 1.24 1j5cA10 LYS 94 HG3 0.02 0.04 -0.19 -0.04 1.46 1.28 1j5cA10 LYS 94 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.61 1j5cA10 LYS 94 HD3 -0.06 0.01 -0.00 -0.04 1.68 1.59 1j5cA10 LYS 94 HE2 -0.03 -0.02 -0.05 -0.04 2.99 2.85 1j5cA10 LYS 94 HE3 -0.01 -0.06 -0.08 -0.04 2.99 2.80 1j5cA10 VAL 95 H 0.19 0.61 0.31 -0.55 8.24 8.81 1j5cA10 VAL 95 HA 0.16 0.20 1.04 -0.75 4.13 4.78 1j5cA10 VAL 95 HB 0.23 -0.11 -0.04 -0.04 2.12 2.15 1j5cA10 VAL 95 HG13 0.07 -0.01 -0.10 -0.04 0.97 0.88 1j5cA10 VAL 95 HG23 0.72 0.03 -0.30 -0.04 0.95 1.36 1j5cA10 VAL 96 H 0.03 0.47 0.22 -0.55 8.24 8.41 1j5cA10 VAL 96 HA 0.01 0.15 1.03 -0.75 4.13 4.56 1j5cA10 VAL 96 HB 0.02 -0.04 0.07 -0.04 2.12 2.13 1j5cA10 VAL 96 HG13 0.00 0.03 -0.08 -0.04 0.97 0.88 1j5cA10 VAL 96 HG23 0.02 0.05 -0.15 -0.04 0.95 0.82 1j5cA10 VAL 97 H -0.02 0.27 0.15 -0.55 8.24 8.08 1j5cA10 VAL 97 HA -0.02 0.17 0.78 -0.75 4.13 4.31 1j5cA10 VAL 97 HB 0.03 -0.21 0.16 -0.04 2.12 2.06 1j5cA10 VAL 97 HG13 0.08 0.02 -0.33 -0.04 0.97 0.70 1j5cA10 VAL 97 HG23 -0.41 -0.03 -0.14 -0.04 0.95 0.33 1j5cA10 ASP 98 H 0.02 0.98 0.41 -0.55 8.40 9.26 1j5cA10 ASP 98 HA 0.01 0.25 0.80 -0.75 4.63 4.94 1j5cA10 ASP 98 HB2 0.01 0.04 -0.00 -0.04 2.71 2.71 1j5cA10 ASP 98 HB3 0.01 0.03 0.13 -0.04 2.70 2.84