============================================================================= 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 3.198 4.393 -3.215 -99.200 -91.000 TRP 31 1.040 0.710 -0.896 1.465 -99.200 -91.000 TRP6 31 1.020 0.297 -3.205 1.350 -99.200 -91.000 HIS 39 0.900 -0.940 7.709 -3.223 -99.200 -91.000 PHE 43 1.000 -0.057 -5.041 -3.167 -99.200 -91.000 HIS 58 0.900 -4.363 -3.456 -1.398 -99.200 -91.000 PHE 63 1.000 -12.311 9.039 -1.505 -99.200 -91.000 PHE 69 1.000 -7.632 0.574 -0.109 -99.200 -91.000 PHE 73 1.000 2.728 -9.197 1.412 -99.200 -91.000 TYR 79 0.840 2.603 -11.357 -2.171 -99.200 -91.000 TYR 81 0.840 3.622 -1.275 -3.391 -99.200 -91.000 TYR 82 0.840 0.570 -1.335 -11.726 -99.200 -91.000 HIS 86 0.900 -0.755 9.609 -7.498 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j5cA19 ALA 1 H -0.03 0.00 0.09 -0.55 8.40 7.91 1j5cA19 ALA 1 HA -0.04 -0.10 0.25 -0.75 4.34 3.69 1j5cA19 ALA 1 HB3 -0.04 0.00 0.03 -0.04 1.41 1.36 1j5cA19 ASN 2 H -0.06 0.07 0.14 -0.55 8.53 8.13 1j5cA19 ASN 2 HA -0.10 0.10 0.77 -0.75 4.76 4.77 1j5cA19 ASN 2 HB2 -0.12 0.25 0.19 -0.04 2.88 3.16 1j5cA19 ASN 2 HB3 -0.07 -0.11 0.14 -0.04 2.79 2.71 1j5cA19 ASN 2 HD21 -0.09 -0.04 -0.13 -0.04 7.03 6.74 1j5cA19 ASN 2 HD22 -0.13 0.14 -0.36 -0.04 7.74 7.35 1j5cA19 ALA 3 H -0.20 0.22 0.34 -0.55 8.40 8.21 1j5cA19 ALA 3 HA -0.15 0.17 0.90 -0.75 4.34 4.51 1j5cA19 ALA 3 HB3 -0.21 0.01 0.07 -0.04 1.41 1.24 1j5cA19 THR 4 H -0.17 0.26 0.25 -0.55 8.28 8.06 1j5cA19 THR 4 HA -0.42 0.19 0.94 -0.75 4.39 4.35 1j5cA19 THR 4 HB -0.16 -0.03 -0.19 -0.04 4.32 3.91 1j5cA19 THR 4 HG23 -0.09 -0.01 -0.05 -0.04 1.22 1.03 1j5cA19 VAL 5 H -0.32 0.57 0.36 -0.55 8.24 8.31 1j5cA19 VAL 5 HA -0.02 0.15 0.72 -0.75 4.13 4.23 1j5cA19 VAL 5 HB -0.09 -0.09 -0.13 -0.04 2.12 1.78 1j5cA19 VAL 5 HG13 0.23 0.04 -0.28 -0.04 0.97 0.92 1j5cA19 VAL 5 HG23 0.01 0.00 -0.38 -0.04 0.95 0.54 1j5cA19 LYS 6 H 0.07 0.33 0.09 -0.55 8.42 8.36 1j5cA19 LYS 6 HA 0.03 0.26 0.84 -0.75 4.32 4.69 1j5cA19 LYS 6 HB2 0.06 0.10 0.10 -0.04 1.87 2.08 1j5cA19 LYS 6 HB3 0.02 -0.03 -0.10 -0.04 1.79 1.64 1j5cA19 LYS 6 HG2 -0.00 -0.08 -0.22 -0.04 1.46 1.11 1j5cA19 LYS 6 HG3 0.02 0.09 0.07 -0.04 1.46 1.59 1j5cA19 LYS 6 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.57 1j5cA19 LYS 6 HD3 -0.00 0.02 -0.13 -0.04 1.68 1.52 1j5cA19 LYS 6 HE2 -0.02 0.00 -0.07 -0.04 2.99 2.86 1j5cA19 LYS 6 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1j5cA19 MET 7 H -0.01 0.63 0.25 -0.55 8.47 8.79 1j5cA19 MET 7 HA 0.34 0.09 0.52 -0.75 4.52 4.72 1j5cA19 MET 7 HB2 -0.23 -0.19 0.23 -0.04 2.15 1.93 1j5cA19 MET 7 HB3 -1.10 0.08 0.06 -0.04 2.03 1.03 1j5cA19 MET 7 HG2 -0.17 0.01 -0.18 -0.04 2.63 2.26 1j5cA19 MET 7 HG3 -0.14 -0.00 -0.21 -0.04 2.56 2.16 1j5cA19 MET 7 HE3 -0.19 -0.02 -0.11 -0.04 2.10 1.75 1j5cA19 GLY 8 H 0.21 0.40 0.41 -0.55 8.43 8.90 1j5cA19 GLY 8 HA2 0.02 0.20 0.53 -0.51 4.01 4.25 1j5cA19 GLY 8 HA3 0.13 0.18 1.01 -0.51 4.01 4.82 1j5cA19 SER 9 H 0.06 0.23 0.23 -0.55 8.46 8.43 1j5cA19 SER 9 HA 0.03 0.24 0.84 -0.75 4.49 4.84 1j5cA19 SER 9 HB2 0.02 -0.20 0.02 -0.04 3.95 3.74 1j5cA19 SER 9 HB3 0.02 -0.05 0.04 -0.04 3.93 3.90 1j5cA19 ASP 10 H 0.02 0.16 0.08 -0.55 8.40 8.11 1j5cA19 ASP 10 HA 0.02 0.11 0.25 -0.75 4.63 4.26 1j5cA19 ASP 10 HB2 0.01 -0.07 0.08 -0.04 2.71 2.69 1j5cA19 ASP 10 HB3 0.01 0.07 0.03 -0.04 2.70 2.77 1j5cA19 SER 11 H 0.01 -0.01 -0.14 -0.55 8.46 7.78 1j5cA19 SER 11 HA 0.01 0.07 0.35 -0.75 4.49 4.18 1j5cA19 SER 11 HB2 0.01 -0.07 0.07 -0.04 3.95 3.92 1j5cA19 SER 11 HB3 0.01 -0.00 -0.04 -0.04 3.93 3.86 1j5cA19 GLY 12 H 0.02 -0.12 -0.28 -0.55 8.43 7.50 1j5cA19 GLY 12 HA2 0.04 0.08 0.27 -0.51 4.01 3.90 1j5cA19 GLY 12 HA3 0.03 0.18 0.73 -0.51 4.01 4.43 1j5cA19 ALA 13 H 0.02 0.17 0.22 -0.55 8.40 8.27 1j5cA19 ALA 13 HA -0.02 0.23 0.81 -0.75 4.34 4.60 1j5cA19 ALA 13 HB3 -0.02 -0.01 -0.07 -0.04 1.41 1.27 1j5cA19 LEU 14 H -0.08 0.17 0.07 -0.55 8.37 7.99 1j5cA19 LEU 14 HA -0.20 0.23 0.67 -0.75 4.35 4.29 1j5cA19 LEU 14 HB2 -0.14 -0.05 0.20 -0.04 1.64 1.61 1j5cA19 LEU 14 HB3 -0.26 -0.10 0.22 -0.04 1.64 1.46 1j5cA19 LEU 14 HG -0.39 0.08 0.01 -0.04 1.64 1.30 1j5cA19 LEU 14 HD13 -0.06 -0.03 -0.02 -0.04 0.93 0.78 1j5cA19 LEU 14 HD23 -0.52 -0.04 0.16 -0.04 0.89 0.45 1j5cA19 VAL 15 H -0.16 0.46 -0.33 -0.55 8.24 7.66 1j5cA19 VAL 15 HA -0.24 0.24 0.86 -0.75 4.13 4.23 1j5cA19 VAL 15 HB -0.03 -0.05 0.05 -0.04 2.12 2.05 1j5cA19 VAL 15 HG13 -0.06 0.09 -0.34 -0.04 0.97 0.62 1j5cA19 VAL 15 HG23 -0.02 -0.01 -0.23 -0.04 0.95 0.65 1j5cA19 PHE 16 H 0.07 0.13 0.10 -0.55 8.34 8.09 1j5cA19 PHE 16 HA 0.08 0.30 1.06 -0.75 4.62 5.30 1j5cA19 PHE 16 HB2 0.15 -0.14 0.10 -0.04 3.15 3.22 1j5cA19 PHE 16 HB3 0.22 0.12 -0.10 -0.04 3.06 3.26 1j5cA19 PHE 16 HD2 0.11 0.03 -0.03 -0.04 7.28 7.34 1j5cA19 PHE 16 HE2 -0.06 -0.04 -0.16 -0.04 7.38 7.08 1j5cA19 PHE 16 HZ 0.36 0.05 -0.17 -0.04 7.32 7.52 1j5cA19 GLU 17 H 0.17 0.45 0.15 -0.55 8.60 8.83 1j5cA19 GLU 17 HA 0.12 -0.07 0.92 -0.75 4.29 4.50 1j5cA19 GLU 17 HB2 0.06 -0.04 -0.10 -0.04 2.09 1.98 1j5cA19 GLU 17 HB3 0.06 0.04 0.07 -0.04 1.99 2.11 1j5cA19 GLU 17 HG2 0.04 0.05 0.02 -0.04 2.34 2.41 1j5cA19 GLU 17 HG3 0.06 -0.12 0.19 -0.04 2.34 2.42 1j5cA19 PRO 18 HA 0.07 -0.03 0.50 -0.51 4.44 4.47 1j5cA19 PRO 18 HB2 0.04 0.18 -0.05 -0.04 2.28 2.41 1j5cA19 PRO 18 HB3 0.03 -0.01 0.15 -0.04 2.02 2.16 1j5cA19 PRO 18 HG2 0.00 0.10 0.12 -0.04 2.03 2.21 1j5cA19 PRO 18 HG3 0.00 -0.00 0.14 -0.04 2.03 2.13 1j5cA19 PRO 18 HD2 0.02 0.11 0.38 -0.04 3.68 4.16 1j5cA19 PRO 18 HD3 0.02 0.08 0.35 -0.04 3.65 4.06 1j5cA19 SER 19 H 0.10 0.02 0.30 -0.55 8.46 8.34 1j5cA19 SER 19 HA 0.24 0.16 0.57 -0.75 4.49 4.71 1j5cA19 SER 19 HB2 0.10 -0.02 0.32 -0.04 3.95 4.31 1j5cA19 SER 19 HB3 0.09 -0.05 0.14 -0.04 3.93 4.07 1j5cA19 THR 20 H 0.08 0.03 0.12 -0.55 8.28 7.96 1j5cA19 THR 20 HA 0.11 0.56 1.10 -0.75 4.39 5.41 1j5cA19 THR 20 HB 0.05 -0.06 0.11 -0.04 4.32 4.37 1j5cA19 THR 20 HG23 0.06 0.04 -0.05 -0.04 1.22 1.22 1j5cA19 VAL 21 H 0.07 0.34 0.27 -0.55 8.24 8.37 1j5cA19 VAL 21 HA 0.00 0.12 0.72 -0.75 4.13 4.22 1j5cA19 VAL 21 HB -0.06 -0.02 0.13 -0.04 2.12 2.13 1j5cA19 VAL 21 HG13 0.00 0.01 -0.35 -0.04 0.97 0.59 1j5cA19 VAL 21 HG23 -0.05 0.00 -0.18 -0.04 0.95 0.68 1j5cA19 THR 22 H -0.04 0.13 0.18 -0.55 8.28 8.00 1j5cA19 THR 22 HA -0.04 0.34 0.96 -0.75 4.39 4.91 1j5cA19 THR 22 HB -0.03 -0.02 0.02 -0.04 4.32 4.25 1j5cA19 THR 22 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 1j5cA19 ILE 23 H -0.07 0.42 0.40 -0.55 8.25 8.45 1j5cA19 ILE 23 HA -0.14 0.18 0.76 -0.75 4.18 4.22 1j5cA19 ILE 23 HB -0.40 0.02 -0.37 -0.04 1.89 1.10 1j5cA19 ILE 23 HG12 -0.24 0.04 0.07 -0.04 1.49 1.31 1j5cA19 ILE 23 HG13 -0.55 -0.03 -0.22 -0.04 1.21 0.36 1j5cA19 ILE 23 HG23 -0.46 0.01 -0.37 -0.04 0.93 0.07 1j5cA19 ILE 23 HD13 -0.09 -0.04 -0.19 -0.04 0.88 0.52 1j5cA19 LYS 24 H -0.07 0.23 0.16 -0.55 8.42 8.18 1j5cA19 LYS 24 HA -0.00 0.00 0.77 -0.75 4.32 4.34 1j5cA19 LYS 24 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.86 1j5cA19 LYS 24 HB3 -0.00 0.08 0.03 -0.04 1.79 1.86 1j5cA19 LYS 24 HG2 -0.03 -0.11 -0.11 -0.04 1.46 1.17 1j5cA19 LYS 24 HG3 -0.03 0.12 0.04 -0.04 1.46 1.54 1j5cA19 LYS 24 HD2 -0.01 0.04 0.01 -0.04 1.69 1.68 1j5cA19 LYS 24 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1j5cA19 LYS 24 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.86 1j5cA19 LYS 24 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.94 1j5cA19 ALA 25 H 0.03 0.15 0.14 -0.55 8.40 8.18 1j5cA19 ALA 25 HA 0.11 0.16 0.35 -0.75 4.34 4.21 1j5cA19 ALA 25 HB3 0.06 0.04 0.13 -0.04 1.41 1.60 1j5cA19 GLY 26 H 0.10 0.70 0.41 -0.55 8.43 9.09 1j5cA19 GLY 26 HA2 0.05 -0.08 0.28 -0.51 4.01 3.75 1j5cA19 GLY 26 HA3 0.03 0.11 0.80 -0.51 4.01 4.45 1j5cA19 GLU 27 H 0.02 0.46 -0.07 -0.55 8.60 8.47 1j5cA19 GLU 27 HA -0.00 0.10 0.47 -0.75 4.29 4.10 1j5cA19 GLU 27 HB2 -0.03 -0.02 0.19 -0.04 2.09 2.19 1j5cA19 GLU 27 HB3 -0.05 0.05 0.18 -0.04 1.99 2.12 1j5cA19 GLU 27 HG2 -0.01 -0.00 -0.06 -0.04 2.34 2.22 1j5cA19 GLU 27 HG3 -0.03 0.04 -0.04 -0.04 2.34 2.26 1j5cA19 GLU 28 H -0.04 0.15 0.25 -0.55 8.60 8.42 1j5cA19 GLU 28 HA 0.08 0.12 1.19 -0.75 4.29 4.93 1j5cA19 GLU 28 HB2 -0.00 0.03 0.07 -0.04 2.09 2.14 1j5cA19 GLU 28 HB3 0.03 -0.06 -0.19 -0.04 1.99 1.73 1j5cA19 GLU 28 HG2 -0.00 0.02 -0.09 -0.04 2.34 2.22 1j5cA19 GLU 28 HG3 -0.00 -0.05 -0.11 -0.04 2.34 2.13 1j5cA19 VAL 29 H -0.04 0.49 0.43 -0.55 8.24 8.57 1j5cA19 VAL 29 HA -0.31 0.29 1.09 -0.75 4.13 4.44 1j5cA19 VAL 29 HB -0.55 -0.05 -0.02 -0.04 2.12 1.46 1j5cA19 VAL 29 HG13 -1.68 0.00 -0.32 -0.04 0.97 -1.06 1j5cA19 VAL 29 HG23 -0.43 -0.03 -0.18 -0.04 0.95 0.26 1j5cA19 LYS 30 H -0.47 0.61 0.41 -0.55 8.42 8.42 1j5cA19 LYS 30 HA -0.08 0.31 1.11 -0.75 4.32 4.90 1j5cA19 LYS 30 HB2 -0.14 -0.02 -0.03 -0.04 1.87 1.64 1j5cA19 LYS 30 HB3 -0.13 -0.06 0.01 -0.04 1.79 1.57 1j5cA19 LYS 30 HG2 -0.03 -0.00 -0.11 -0.04 1.46 1.28 1j5cA19 LYS 30 HG3 -0.01 0.10 -0.00 -0.04 1.46 1.51 1j5cA19 LYS 30 HD2 -0.02 0.01 -0.09 -0.04 1.69 1.55 1j5cA19 LYS 30 HD3 -0.05 -0.03 -0.12 -0.04 1.68 1.43 1j5cA19 LYS 30 HE2 -0.06 -0.02 -0.08 -0.04 2.99 2.79 1j5cA19 LYS 30 HE3 -0.06 -0.01 -0.08 -0.04 2.99 2.80 1j5cA19 TRP 31 H 0.21 0.66 0.15 -0.55 7.97 8.44 1j5cA19 TRP 31 HA -0.11 0.27 1.03 -0.75 4.62 5.06 1j5cA19 TRP 31 HB2 -0.12 -0.04 0.08 -0.04 3.23 3.10 1j5cA19 TRP 31 HB3 -0.22 0.02 -0.04 -0.04 3.23 2.95 1j5cA19 TRP 31 HD1 -0.29 0.06 -0.21 -0.04 7.22 6.74 1j5cA19 TRP 31 HE1 -0.30 0.05 -0.23 -0.04 10.20 9.68 1j5cA19 TRP 31 HE3 0.06 0.01 -0.29 -0.04 7.59 7.33 1j5cA19 TRP 31 HZ2 0.22 -0.00 -0.23 -0.04 7.44 7.39 1j5cA19 TRP 31 HZ3 0.16 -0.04 -0.17 -0.04 7.13 7.04 1j5cA19 TRP 31 HH2 0.52 -0.05 -0.18 -0.04 7.19 7.44 1j5cA19 VAL 32 H -0.02 0.33 0.13 -0.55 8.24 8.14 1j5cA19 VAL 32 HA -0.08 0.07 0.63 -0.75 4.13 4.00 1j5cA19 VAL 32 HB -0.04 -0.01 -0.03 -0.04 2.12 2.01 1j5cA19 VAL 32 HG13 -0.05 0.01 -0.23 -0.04 0.97 0.66 1j5cA19 VAL 32 HG23 -0.05 0.01 -0.14 -0.04 0.95 0.73 1j5cA19 ASN 33 H -0.11 0.13 0.02 -0.55 8.53 8.03 1j5cA19 ASN 33 HA -0.09 0.09 0.59 -0.75 4.76 4.60 1j5cA19 ASN 33 HB2 -0.17 0.10 -0.00 -0.04 2.88 2.77 1j5cA19 ASN 33 HB3 -0.11 -0.12 -0.04 -0.04 2.79 2.48 1j5cA19 ASN 33 HD21 -0.08 -0.14 -0.37 -0.04 7.03 6.40 1j5cA19 ASN 33 HD22 0.07 0.04 -0.48 -0.04 7.74 7.33 1j5cA19 ASN 34 H -0.04 0.29 0.08 -0.55 8.53 8.32 1j5cA19 ASN 34 HA -0.00 0.11 0.58 -0.75 4.76 4.69 1j5cA19 ASN 34 HB2 0.02 -0.06 -0.28 -0.04 2.88 2.52 1j5cA19 ASN 34 HB3 0.03 0.19 -0.27 -0.04 2.79 2.70 1j5cA19 ASN 34 HD21 0.01 -0.01 -0.15 -0.04 7.03 6.84 1j5cA19 ASN 34 HD22 0.02 -0.02 -0.25 -0.04 7.74 7.45 1j5cA19 LYS 35 H 0.09 0.47 0.18 -0.55 8.42 8.60 1j5cA19 LYS 35 HA 0.08 0.08 0.41 -0.75 4.32 4.13 1j5cA19 LYS 35 HB2 0.04 0.06 -0.38 -0.04 1.87 1.55 1j5cA19 LYS 35 HB3 0.07 0.05 -0.05 -0.04 1.79 1.82 1j5cA19 LYS 35 HG2 0.05 -0.06 0.21 -0.04 1.46 1.62 1j5cA19 LYS 35 HG3 0.03 0.04 0.09 -0.04 1.46 1.59 1j5cA19 LYS 35 HD2 0.04 0.13 0.07 -0.04 1.69 1.88 1j5cA19 LYS 35 HD3 0.05 0.01 0.09 -0.04 1.68 1.79 1j5cA19 LYS 35 HE2 0.04 0.01 0.10 -0.04 2.99 3.09 1j5cA19 LYS 35 HE3 0.03 0.04 0.08 -0.04 2.99 3.09 1j5cA19 LEU 36 H 0.07 0.08 0.14 -0.55 8.37 8.11 1j5cA19 LEU 36 HA 0.04 -0.01 0.39 -0.75 4.35 4.02 1j5cA19 LEU 36 HB2 0.18 -0.02 -0.42 -0.04 1.64 1.33 1j5cA19 LEU 36 HB3 0.22 0.09 0.29 -0.04 1.64 2.21 1j5cA19 LEU 36 HG 0.10 -0.07 -0.17 -0.04 1.64 1.46 1j5cA19 LEU 36 HD13 0.13 0.03 -0.05 -0.04 0.93 1.00 1j5cA19 LEU 36 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 1j5cA19 SER 37 H -0.00 -0.03 0.11 -0.55 8.46 7.99 1j5cA19 SER 37 HA -0.11 0.28 0.51 -0.75 4.49 4.42 1j5cA19 SER 37 HB2 0.05 -0.00 0.08 -0.04 3.95 4.04 1j5cA19 SER 37 HB3 0.11 0.02 0.07 -0.04 3.93 4.08 1j5cA19 PRO 38 HA 0.01 0.10 0.43 -0.51 4.44 4.46 1j5cA19 PRO 38 HB2 0.01 -0.06 0.13 -0.04 2.28 2.32 1j5cA19 PRO 38 HB3 0.02 -0.00 0.13 -0.04 2.02 2.12 1j5cA19 PRO 38 HG2 -0.06 0.18 0.09 -0.04 2.03 2.19 1j5cA19 PRO 38 HG3 -0.04 -0.02 0.08 -0.04 2.03 2.00 1j5cA19 PRO 38 HD2 -0.22 0.08 0.20 -0.04 3.68 3.70 1j5cA19 PRO 38 HD3 -0.10 0.06 0.28 -0.04 3.65 3.84 1j5cA19 HIS 39 H 0.12 0.13 0.08 -0.55 8.41 8.19 1j5cA19 HIS 39 HA 0.15 0.17 0.60 -0.75 4.63 4.80 1j5cA19 HIS 39 HB2 0.05 -0.08 -0.28 -0.04 3.26 2.92 1j5cA19 HIS 39 HB3 0.10 -0.10 0.02 -0.04 3.20 3.18 1j5cA19 HIS 39 HD2 0.52 -0.02 -0.10 -0.04 6.97 7.32 1j5cA19 HIS 39 HE1 0.17 -0.06 0.01 -0.04 7.75 7.83 1j5cA19 ASN 40 H 0.16 0.22 0.06 -0.55 8.53 8.42 1j5cA19 ASN 40 HA 0.14 0.08 0.74 -0.75 4.76 4.97 1j5cA19 ASN 40 HB2 0.01 -0.02 0.12 -0.04 2.88 2.96 1j5cA19 ASN 40 HB3 -0.01 0.04 0.05 -0.04 2.79 2.83 1j5cA19 ASN 40 HD21 0.01 0.00 0.03 -0.04 7.03 7.03 1j5cA19 ASN 40 HD22 0.04 0.02 0.04 -0.04 7.74 7.79 1j5cA19 ILE 41 H 0.02 0.16 0.06 -0.55 8.25 7.94 1j5cA19 ILE 41 HA -0.31 0.29 0.84 -0.75 4.18 4.25 1j5cA19 ILE 41 HB -0.58 -0.04 0.13 -0.04 1.89 1.36 1j5cA19 ILE 41 HG12 -0.58 0.05 -0.27 -0.04 1.49 0.65 1j5cA19 ILE 41 HG13 -0.12 -0.08 -0.68 -0.04 1.21 0.29 1j5cA19 ILE 41 HG23 -1.49 0.01 -0.13 -0.04 0.93 -0.73 1j5cA19 ILE 41 HD13 -0.20 0.00 -0.10 -0.04 0.88 0.54 1j5cA19 VAL 42 H -0.23 0.30 -0.09 -0.55 8.24 7.67 1j5cA19 VAL 42 HA 0.11 -0.12 0.73 -0.75 4.13 4.10 1j5cA19 VAL 42 HB -0.56 -0.01 0.12 -0.04 2.12 1.62 1j5cA19 VAL 42 HG13 0.05 -0.00 -0.11 -0.04 0.97 0.88 1j5cA19 VAL 42 HG23 -0.09 -0.02 -0.00 -0.04 0.95 0.79 1j5cA19 PHE 43 H 0.41 0.07 0.29 -0.55 8.34 8.55 1j5cA19 PHE 43 HA 0.15 0.31 1.09 -0.75 4.62 5.42 1j5cA19 PHE 43 HB2 0.05 0.04 -0.08 -0.04 3.15 3.12 1j5cA19 PHE 43 HB3 0.15 -0.04 -0.07 -0.04 3.06 3.06 1j5cA19 PHE 43 HD2 0.08 -0.19 -0.05 -0.04 7.28 7.08 1j5cA19 PHE 43 HE2 -0.36 -0.05 -0.12 -0.04 7.38 6.82 1j5cA19 PHE 43 HZ -2.60 -0.08 -0.17 -0.04 7.32 4.42 1j5cA19 ALA 44 H 0.21 0.69 0.37 -0.55 8.40 9.13 1j5cA19 ALA 44 HA 0.16 0.14 0.81 -0.75 4.34 4.70 1j5cA19 ALA 44 HB3 0.10 0.01 -0.02 -0.04 1.41 1.46 1j5cA19 ALA 45 H 0.07 0.17 0.07 -0.55 8.40 8.16 1j5cA19 ALA 45 HA 0.02 0.09 0.61 -0.75 4.34 4.31 1j5cA19 ALA 45 HB3 0.02 0.05 0.08 -0.04 1.41 1.53 1j5cA19 ASP 46 H 0.00 0.45 -0.02 -0.55 8.40 8.29 1j5cA19 ASP 46 HA -0.01 0.16 0.83 -0.75 4.63 4.86 1j5cA19 ASP 46 HB2 0.01 0.07 0.19 -0.04 2.71 2.93 1j5cA19 ASP 46 HB3 -0.01 0.04 0.05 -0.04 2.70 2.74 1j5cA19 GLY 47 H -0.02 0.27 0.06 -0.55 8.43 8.19 1j5cA19 GLY 47 HA2 -0.02 0.01 0.35 -0.51 4.01 3.84 1j5cA19 GLY 47 HA3 -0.04 0.14 0.60 -0.51 4.01 4.20 1j5cA19 VAL 48 H -0.09 0.07 -0.92 -0.55 8.24 6.75 1j5cA19 VAL 48 HA -0.08 0.15 0.63 -0.75 4.13 4.08 1j5cA19 VAL 48 HB -0.19 0.03 -0.06 -0.04 2.12 1.86 1j5cA19 VAL 48 HG13 -0.12 -0.01 0.02 -0.04 0.97 0.81 1j5cA19 VAL 48 HG23 -0.50 0.07 -0.15 -0.04 0.95 0.33 1j5cA19 ASP 49 H -0.03 0.06 0.10 -0.55 8.40 7.99 1j5cA19 ASP 49 HA -0.01 0.20 0.38 -0.75 4.63 4.44 1j5cA19 ASP 49 HB2 0.00 -0.28 -0.00 -0.04 2.71 2.39 1j5cA19 ASP 49 HB3 -0.00 0.01 0.17 -0.04 2.70 2.84 1j5cA19 ALA 50 H 0.00 0.15 0.18 -0.55 8.40 8.19 1j5cA19 ALA 50 HA 0.01 0.20 0.58 -0.75 4.34 4.38 1j5cA19 ALA 50 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 1j5cA19 ASP 51 H 0.00 0.10 0.10 -0.55 8.40 8.05 1j5cA19 ASP 51 HA -0.01 0.14 0.35 -0.75 4.63 4.36 1j5cA19 ASP 51 HB2 -0.00 -0.07 0.14 -0.04 2.71 2.75 1j5cA19 ASP 51 HB3 -0.01 0.07 -0.08 -0.04 2.70 2.64 1j5cA19 THR 52 H 0.01 -0.05 -0.52 -0.55 8.28 7.17 1j5cA19 THR 52 HA 0.00 0.12 0.41 -0.75 4.39 4.17 1j5cA19 THR 52 HB 0.02 -0.04 -0.01 -0.04 4.32 4.26 1j5cA19 THR 52 HG23 0.14 0.03 -0.09 -0.04 1.22 1.26 1j5cA19 ALA 53 H 0.04 0.40 -0.21 -0.55 8.40 8.09 1j5cA19 ALA 53 HA 0.15 -0.01 0.21 -0.75 4.34 3.93 1j5cA19 ALA 53 HB3 0.08 0.03 -0.12 -0.04 1.41 1.36 1j5cA19 ALA 54 H -0.00 0.17 -1.00 -0.55 8.40 7.03 1j5cA19 ALA 54 HA -0.02 0.02 0.38 -0.75 4.34 3.97 1j5cA19 ALA 54 HB3 -0.03 -0.04 0.12 -0.04 1.41 1.43 1j5cA19 LYS 55 H -0.07 0.37 0.13 -0.55 8.42 8.28 1j5cA19 LYS 55 HA -0.15 0.04 0.45 -0.75 4.32 3.91 1j5cA19 LYS 55 HB2 -0.09 0.03 0.25 -0.04 1.87 2.02 1j5cA19 LYS 55 HB3 -0.13 -0.02 0.04 -0.04 1.79 1.63 1j5cA19 LYS 55 HG2 -0.10 0.02 0.10 -0.04 1.46 1.43 1j5cA19 LYS 55 HG3 -0.08 -0.03 0.09 -0.04 1.46 1.40 1j5cA19 LYS 55 HD2 -0.05 -0.03 0.04 -0.04 1.69 1.61 1j5cA19 LYS 55 HD3 -0.05 -0.03 0.06 -0.04 1.68 1.62 1j5cA19 LYS 55 HE2 -0.08 0.02 0.04 -0.04 2.99 2.93 1j5cA19 LYS 55 HE3 -0.05 -0.00 0.03 -0.04 2.99 2.92 1j5cA19 LEU 56 H -0.18 0.42 -0.19 -0.55 8.37 7.88 1j5cA19 LEU 56 HA -0.51 -0.05 0.36 -0.75 4.35 3.40 1j5cA19 LEU 56 HB2 -0.16 -0.01 -0.03 -0.04 1.64 1.40 1j5cA19 LEU 56 HB3 -0.64 -0.03 -0.10 -0.04 1.64 0.83 1j5cA19 LEU 56 HG -0.69 -0.10 -0.12 -0.04 1.64 0.69 1j5cA19 LEU 56 HD13 -2.12 -0.02 -0.21 -0.04 0.93 -1.46 1j5cA19 LEU 56 HD23 -0.36 0.01 -0.07 -0.04 0.89 0.43 1j5cA19 SER 57 H -0.17 0.31 -0.54 -0.55 8.46 7.50 1j5cA19 SER 57 HA 0.18 -0.12 0.65 -0.75 4.49 4.44 1j5cA19 SER 57 HB2 0.13 0.08 0.23 -0.04 3.95 4.35 1j5cA19 SER 57 HB3 -0.01 0.16 0.36 -0.04 3.93 4.39 1j5cA19 HIS 58 H 0.26 0.18 0.26 -0.55 8.41 8.57 1j5cA19 HIS 58 HA -0.21 0.23 0.98 -0.75 4.63 4.87 1j5cA19 HIS 58 HB2 -0.05 -0.01 0.10 -0.04 3.26 3.26 1j5cA19 HIS 58 HB3 -0.32 -0.15 0.04 -0.04 3.20 2.72 1j5cA19 HIS 58 HD2 -0.24 -0.11 -0.01 -0.04 6.97 6.57 1j5cA19 HIS 58 HE1 -0.35 -0.07 -0.16 -0.04 7.75 7.13 1j5cA19 LYS 59 H -0.14 0.31 -0.02 -0.55 8.42 8.02 1j5cA19 LYS 59 HA -0.03 0.17 0.77 -0.75 4.32 4.48 1j5cA19 LYS 59 HB2 -0.06 0.05 0.06 -0.04 1.87 1.88 1j5cA19 LYS 59 HB3 -0.04 0.00 0.22 -0.04 1.79 1.92 1j5cA19 LYS 59 HG2 -0.01 0.02 0.06 -0.04 1.46 1.49 1j5cA19 LYS 59 HG3 -0.00 -0.02 -0.08 -0.04 1.46 1.32 1j5cA19 LYS 59 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.65 1j5cA19 LYS 59 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1j5cA19 LYS 59 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.91 1j5cA19 LYS 59 HE3 0.00 0.01 -0.05 -0.04 2.99 2.92 1j5cA19 GLY 60 H -0.12 0.08 -0.68 -0.55 8.43 7.16 1j5cA19 GLY 60 HA2 -0.05 0.22 0.80 -0.51 4.01 4.46 1j5cA19 GLY 60 HA3 -0.20 -0.04 0.31 -0.51 4.01 3.57 1j5cA19 LEU 61 H 0.19 0.21 0.06 -0.55 8.37 8.29 1j5cA19 LEU 61 HA 0.22 0.03 0.40 -0.75 4.35 4.25 1j5cA19 LEU 61 HB2 0.11 -0.04 -0.38 -0.04 1.64 1.29 1j5cA19 LEU 61 HB3 0.18 -0.03 -0.08 -0.04 1.64 1.67 1j5cA19 LEU 61 HG 0.08 0.11 0.27 -0.04 1.64 2.06 1j5cA19 LEU 61 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 1j5cA19 LEU 61 HD23 0.06 -0.03 0.02 -0.04 0.89 0.90 1j5cA19 ALA 62 H 0.27 0.23 0.15 -0.55 8.40 8.50 1j5cA19 ALA 62 HA 0.13 0.15 0.97 -0.75 4.34 4.84 1j5cA19 ALA 62 HB3 -0.13 0.07 0.03 -0.04 1.41 1.34 1j5cA19 PHE 63 H -0.38 0.06 0.14 -0.55 8.34 7.62 1j5cA19 PHE 63 HA 0.02 0.12 0.50 -0.75 4.62 4.51 1j5cA19 PHE 63 HB2 0.00 0.02 -0.04 -0.04 3.15 3.09 1j5cA19 PHE 63 HB3 0.01 0.10 -0.16 -0.04 3.06 2.97 1j5cA19 PHE 63 HD2 0.03 -0.01 -0.31 -0.04 7.28 6.94 1j5cA19 PHE 63 HE2 0.03 0.06 -0.03 -0.04 7.38 7.40 1j5cA19 PHE 63 HZ 0.03 0.03 -0.01 -0.04 7.32 7.33 1j5cA19 ALA 64 H -1.47 0.05 0.16 -0.55 8.40 6.60 1j5cA19 ALA 64 HA -0.09 0.13 0.58 -0.75 4.34 4.22 1j5cA19 ALA 64 HB3 -0.45 0.01 0.08 -0.04 1.41 1.01 1j5cA19 ALA 65 H -0.05 0.19 0.16 -0.55 8.40 8.15 1j5cA19 ALA 65 HA -0.08 0.09 0.34 -0.75 4.34 3.94 1j5cA19 ALA 65 HB3 -0.02 0.04 0.17 -0.04 1.41 1.56 1j5cA19 GLY 66 H -0.13 0.16 0.33 -0.55 8.43 8.25 1j5cA19 GLY 66 HA2 -0.07 0.03 0.37 -0.51 4.01 3.84 1j5cA19 GLY 66 HA3 -0.08 0.05 0.38 -0.51 4.01 3.85 1j5cA19 GLU 67 H -0.19 0.43 0.24 -0.55 8.60 8.54 1j5cA19 GLU 67 HA -0.09 0.14 0.75 -0.75 4.29 4.34 1j5cA19 GLU 67 HB2 -0.24 -0.05 0.28 -0.04 2.09 2.04 1j5cA19 GLU 67 HB3 -0.11 0.03 0.08 -0.04 1.99 1.94 1j5cA19 GLU 67 HG2 -0.06 0.04 -0.00 -0.04 2.34 2.27 1j5cA19 GLU 67 HG3 -0.12 -0.03 0.05 -0.04 2.34 2.20 1j5cA19 SER 68 H -0.08 0.27 0.26 -0.55 8.46 8.37 1j5cA19 SER 68 HA -0.38 0.22 1.10 -0.75 4.49 4.68 1j5cA19 SER 68 HB2 -0.04 -0.01 -0.03 -0.04 3.95 3.83 1j5cA19 SER 68 HB3 -0.06 0.16 -0.28 -0.04 3.93 3.72 1j5cA19 PHE 69 H -0.19 0.29 0.23 -0.55 8.34 8.12 1j5cA19 PHE 69 HA 0.13 0.16 0.77 -0.75 4.62 4.92 1j5cA19 PHE 69 HB2 0.29 0.01 0.03 -0.04 3.15 3.45 1j5cA19 PHE 69 HB3 0.45 0.05 0.11 -0.04 3.06 3.64 1j5cA19 PHE 69 HD2 0.03 0.06 -0.12 -0.04 7.28 7.21 1j5cA19 PHE 69 HE2 0.05 0.02 -0.09 -0.04 7.38 7.32 1j5cA19 PHE 69 HZ 0.07 -0.05 -0.41 -0.04 7.32 6.90 1j5cA19 THR 70 H 0.33 0.27 0.24 -0.55 8.28 8.57 1j5cA19 THR 70 HA 0.30 0.26 0.88 -0.75 4.39 5.08 1j5cA19 THR 70 HB 0.09 -0.05 0.01 -0.04 4.32 4.33 1j5cA19 THR 70 HG23 0.02 -0.05 0.01 -0.04 1.22 1.16 1j5cA19 SER 71 H 0.21 0.34 0.33 -0.55 8.46 8.79 1j5cA19 SER 71 HA 0.02 0.24 0.87 -0.75 4.49 4.86 1j5cA19 SER 71 HB2 -0.16 0.02 0.04 -0.04 3.95 3.81 1j5cA19 SER 71 HB3 0.37 0.10 -0.18 -0.04 3.93 4.18 1j5cA19 THR 72 H -0.06 0.23 0.09 -0.55 8.28 7.99 1j5cA19 THR 72 HA 0.13 0.26 1.11 -0.75 4.39 5.13 1j5cA19 THR 72 HB -0.01 -0.07 0.05 -0.04 4.32 4.25 1j5cA19 THR 72 HG23 0.03 0.01 -0.24 -0.04 1.22 0.98 1j5cA19 PHE 73 H 0.38 0.47 0.09 -0.55 8.34 8.73 1j5cA19 PHE 73 HA -0.16 0.04 0.62 -0.75 4.62 4.37 1j5cA19 PHE 73 HB2 -0.01 0.07 0.03 -0.04 3.15 3.19 1j5cA19 PHE 73 HB3 0.07 0.03 -0.13 -0.04 3.06 2.99 1j5cA19 PHE 73 HD2 0.07 -0.01 -0.22 -0.04 7.28 7.08 1j5cA19 PHE 73 HE2 0.33 -0.04 -0.18 -0.04 7.38 7.45 1j5cA19 PHE 73 HZ 0.50 0.06 -0.18 -0.04 7.32 7.66 1j5cA19 THR 74 H 0.05 0.18 0.13 -0.55 8.28 8.09 1j5cA19 THR 74 HA 0.08 0.13 0.50 -0.75 4.39 4.34 1j5cA19 THR 74 HB 0.06 -0.08 0.07 -0.04 4.32 4.33 1j5cA19 THR 74 HG23 0.03 0.01 -0.02 -0.04 1.22 1.20 1j5cA19 GLU 75 H 0.16 -0.00 0.04 -0.55 8.60 8.25 1j5cA19 GLU 75 HA 0.09 0.23 0.59 -0.75 4.29 4.45 1j5cA19 GLU 75 HB2 0.09 -0.09 0.08 -0.04 2.09 2.13 1j5cA19 GLU 75 HB3 0.08 -0.05 -0.07 -0.04 1.99 1.92 1j5cA19 GLU 75 HG2 0.03 0.04 -0.10 -0.04 2.34 2.27 1j5cA19 GLU 75 HG3 0.05 0.12 0.03 -0.04 2.34 2.50 1j5cA19 PRO 76 HA 0.18 0.03 0.46 -0.51 4.44 4.59 1j5cA19 PRO 76 HB2 0.07 0.07 0.15 -0.04 2.28 2.53 1j5cA19 PRO 76 HB3 0.08 0.02 0.05 -0.04 2.02 2.14 1j5cA19 PRO 76 HG2 0.05 0.01 0.14 -0.04 2.03 2.19 1j5cA19 PRO 76 HG3 0.06 0.06 0.11 -0.04 2.03 2.22 1j5cA19 PRO 76 HD2 0.06 0.04 0.14 -0.04 3.68 3.88 1j5cA19 PRO 76 HD3 0.07 0.26 0.28 -0.04 3.65 4.23 1j5cA19 GLY 77 H 0.26 0.24 0.14 -0.55 8.43 8.53 1j5cA19 GLY 77 HA2 0.05 0.23 0.76 -0.51 4.01 4.54 1j5cA19 GLY 77 HA3 -0.01 -0.06 0.23 -0.51 4.01 3.67 1j5cA19 THR 78 H -0.05 0.21 0.04 -0.55 8.28 7.93 1j5cA19 THR 78 HA 0.26 0.18 0.89 -0.75 4.39 4.97 1j5cA19 THR 78 HB 0.05 -0.05 0.10 -0.04 4.32 4.37 1j5cA19 THR 78 HG23 0.10 0.06 -0.02 -0.04 1.22 1.32 1j5cA19 TYR 79 H 0.74 0.10 0.02 -0.55 8.29 8.61 1j5cA19 TYR 79 HA 0.19 0.11 0.69 -0.75 4.56 4.80 1j5cA19 TYR 79 HB2 0.68 -0.04 0.02 -0.04 3.06 3.68 1j5cA19 TYR 79 HB3 0.50 0.09 -0.04 -0.04 2.98 3.49 1j5cA19 TYR 79 HD2 0.29 0.04 -0.12 -0.04 7.15 7.32 1j5cA19 TYR 79 HE2 0.01 0.06 -0.15 -0.04 6.85 6.73 1j5cA19 THR 80 H 0.26 0.25 0.33 -0.55 8.28 8.57 1j5cA19 THR 80 HA 0.02 0.22 0.99 -0.75 4.39 4.87 1j5cA19 THR 80 HB 0.05 -0.09 0.10 -0.04 4.32 4.34 1j5cA19 THR 80 HG23 -0.08 0.02 0.01 -0.04 1.22 1.13 1j5cA19 TYR 81 H -0.56 0.57 0.28 -0.55 8.29 8.04 1j5cA19 TYR 81 HA -0.13 0.14 0.98 -0.75 4.56 4.80 1j5cA19 TYR 81 HB2 -0.78 0.03 -0.23 -0.04 3.06 2.04 1j5cA19 TYR 81 HB3 -1.73 -0.09 -0.40 -0.04 2.98 0.73 1j5cA19 TYR 81 HD2 -0.50 -0.08 -0.34 -0.04 7.15 6.20 1j5cA19 TYR 81 HE2 -0.35 -0.09 -0.25 -0.04 6.85 6.11 1j5cA19 TYR 82 H -0.12 0.39 0.28 -0.55 8.29 8.29 1j5cA19 TYR 82 HA 0.03 0.30 0.82 -0.75 4.56 4.96 1j5cA19 TYR 82 HB2 0.02 -0.05 0.07 -0.04 3.06 3.06 1j5cA19 TYR 82 HB3 -0.03 0.04 -0.12 -0.04 2.98 2.83 1j5cA19 TYR 82 HD2 0.01 -0.06 -0.08 -0.04 7.15 6.98 1j5cA19 TYR 82 HE2 0.03 -0.01 -0.11 -0.04 6.85 6.72 1j5cA19 CYS 83 H 0.23 0.20 -0.02 -0.55 8.50 8.36 1j5cA19 CYS 83 HA 0.02 0.20 0.86 -0.75 4.58 4.91 1j5cA19 CYS 83 HB2 0.43 0.01 -0.14 -0.04 2.97 3.23 1j5cA19 CYS 83 HB3 0.13 0.00 0.11 -0.04 2.97 3.17 1j5cA19 GLU 84 H 0.22 0.15 -0.14 -0.55 8.60 8.30 1j5cA19 GLU 84 HA 0.14 0.05 0.39 -0.75 4.29 4.13 1j5cA19 GLU 84 HB2 0.49 0.00 0.08 -0.04 2.09 2.62 1j5cA19 GLU 84 HB3 0.18 0.04 -0.03 -0.04 1.99 2.14 1j5cA19 GLU 84 HG2 0.10 -0.01 0.04 -0.04 2.34 2.43 1j5cA19 GLU 84 HG3 0.08 0.01 -0.00 -0.04 2.34 2.39 1j5cA19 PRO 85 HA 0.07 0.06 0.47 -0.51 4.44 4.53 1j5cA19 PRO 85 HB2 0.04 0.05 0.19 -0.04 2.28 2.52 1j5cA19 PRO 85 HB3 0.05 0.02 0.08 -0.04 2.02 2.14 1j5cA19 PRO 85 HG2 0.03 0.04 0.05 -0.04 2.03 2.10 1j5cA19 PRO 85 HG3 0.04 0.05 0.05 -0.04 2.03 2.13 1j5cA19 PRO 85 HD2 0.03 0.04 -0.07 -0.04 3.68 3.64 1j5cA19 PRO 85 HD3 0.13 0.06 0.11 -0.04 3.65 3.90 1j5cA19 HIS 86 H 0.10 0.54 -0.17 -0.55 8.41 8.34 1j5cA19 HIS 86 HA -0.04 0.04 0.32 -0.75 4.63 4.20 1j5cA19 HIS 86 HB2 -0.06 0.09 -0.12 -0.04 3.26 3.13 1j5cA19 HIS 86 HB3 -0.04 0.05 -0.23 -0.04 3.20 2.94 1j5cA19 HIS 86 HD2 -0.55 -0.17 0.05 -0.04 6.97 6.25 1j5cA19 HIS 86 HE1 -0.13 -0.14 -0.08 -0.04 7.75 7.35 1j5cA19 ARG 87 H 0.08 0.06 0.07 -0.55 8.46 8.12 1j5cA19 ARG 87 HA 0.03 -0.04 0.40 -0.75 4.34 3.97 1j5cA19 ARG 87 HB2 0.10 -0.01 -0.18 -0.04 1.90 1.77 1j5cA19 ARG 87 HB3 0.00 0.07 0.15 -0.04 1.80 1.98 1j5cA19 ARG 87 HG2 0.00 0.04 -0.06 -0.04 1.67 1.62 1j5cA19 ARG 87 HG3 0.02 -0.04 0.04 -0.04 1.67 1.65 1j5cA19 ARG 87 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.18 1j5cA19 ARG 87 HD3 0.04 0.03 -0.03 -0.04 3.22 3.21 1j5cA19 GLY 88 H 0.01 0.04 0.08 -0.55 8.43 8.01 1j5cA19 GLY 88 HA2 -0.01 0.02 0.33 -0.51 4.01 3.84 1j5cA19 GLY 88 HA3 -0.00 -0.03 0.36 -0.51 4.01 3.84 1j5cA19 ALA 89 H -0.08 0.05 0.28 -0.55 8.40 8.10 1j5cA19 ALA 89 HA -0.04 0.16 1.02 -0.75 4.34 4.73 1j5cA19 ALA 89 HB3 -0.10 0.03 0.17 -0.04 1.41 1.47 1j5cA19 GLY 90 H -0.10 0.19 0.11 -0.55 8.43 8.08 1j5cA19 GLY 90 HA2 -0.03 0.02 0.41 -0.51 4.01 3.90 1j5cA19 GLY 90 HA3 -0.04 0.05 0.48 -0.51 4.01 3.98 1j5cA19 MET 91 H -0.01 0.18 0.15 -0.55 8.47 8.24 1j5cA19 MET 91 HA -0.04 0.17 1.05 -0.75 4.52 4.95 1j5cA19 MET 91 HB2 -0.03 -0.04 0.07 -0.04 2.15 2.11 1j5cA19 MET 91 HB3 0.23 -0.01 -0.05 -0.04 2.03 2.16 1j5cA19 MET 91 HG2 -0.74 -0.07 -0.15 -0.04 2.63 1.62 1j5cA19 MET 91 HG3 -0.38 0.31 -0.32 -0.04 2.56 2.13 1j5cA19 MET 91 HE3 -0.57 0.05 -0.03 -0.04 2.10 1.50 1j5cA19 VAL 92 H 0.12 0.06 0.06 -0.55 8.24 7.93 1j5cA19 VAL 92 HA -0.03 0.22 0.97 -0.75 4.13 4.55 1j5cA19 VAL 92 HB -0.01 0.04 -0.04 -0.04 2.12 2.06 1j5cA19 VAL 92 HG13 0.02 0.02 0.05 -0.04 0.97 1.01 1j5cA19 VAL 92 HG23 -0.06 0.02 -0.08 -0.04 0.95 0.78 1j5cA19 GLY 93 H -0.01 -0.01 0.14 -0.55 8.43 8.00 1j5cA19 GLY 93 HA2 0.03 -0.07 0.46 -0.51 4.01 3.92 1j5cA19 GLY 93 HA3 -0.07 0.11 0.46 -0.51 4.01 4.00 1j5cA19 LYS 94 H 0.05 0.32 0.16 -0.55 8.42 8.41 1j5cA19 LYS 94 HA -0.00 0.16 0.87 -0.75 4.32 4.59 1j5cA19 LYS 94 HB2 0.06 0.13 0.08 -0.04 1.87 2.10 1j5cA19 LYS 94 HB3 -0.04 -0.03 -0.21 -0.04 1.79 1.47 1j5cA19 LYS 94 HG2 0.02 -0.07 -0.08 -0.04 1.46 1.29 1j5cA19 LYS 94 HG3 0.06 -0.07 0.02 -0.04 1.46 1.43 1j5cA19 LYS 94 HD2 0.10 0.10 -0.39 -0.04 1.69 1.46 1j5cA19 LYS 94 HD3 0.06 0.02 -0.11 -0.04 1.68 1.61 1j5cA19 LYS 94 HE2 0.04 -0.06 -0.08 -0.04 2.99 2.85 1j5cA19 LYS 94 HE3 0.05 -0.01 -0.14 -0.04 2.99 2.85 1j5cA19 VAL 95 H 0.35 0.61 0.29 -0.55 8.24 8.94 1j5cA19 VAL 95 HA 0.18 0.15 1.00 -0.75 4.13 4.72 1j5cA19 VAL 95 HB 0.67 -0.11 -0.03 -0.04 2.12 2.61 1j5cA19 VAL 95 HG13 -0.24 -0.00 -0.14 -0.04 0.97 0.55 1j5cA19 VAL 95 HG23 0.77 0.03 -0.21 -0.04 0.95 1.50 1j5cA19 VAL 96 H 0.04 0.42 0.23 -0.55 8.24 8.38 1j5cA19 VAL 96 HA 0.17 0.20 0.96 -0.75 4.13 4.70 1j5cA19 VAL 96 HB 0.05 -0.01 0.06 -0.04 2.12 2.18 1j5cA19 VAL 96 HG13 0.06 0.02 -0.10 -0.04 0.97 0.91 1j5cA19 VAL 96 HG23 0.09 0.07 -0.27 -0.04 0.95 0.80 1j5cA19 VAL 97 H 0.17 0.57 0.24 -0.55 8.24 8.67 1j5cA19 VAL 97 HA 0.01 0.19 0.88 -0.75 4.13 4.46 1j5cA19 VAL 97 HB 0.18 -0.07 0.11 -0.04 2.12 2.30 1j5cA19 VAL 97 HG13 0.12 0.01 -0.28 -0.04 0.97 0.78 1j5cA19 VAL 97 HG23 0.46 0.05 -0.14 -0.04 0.95 1.28 1j5cA19 ASP 98 H 0.01 0.75 0.33 -0.55 8.40 8.94 1j5cA19 ASP 98 HA 0.03 0.28 0.84 -0.75 4.63 5.03 1j5cA19 ASP 98 HB2 0.01 0.03 -0.12 -0.04 2.71 2.59 1j5cA19 ASP 98 HB3 0.00 -0.01 0.05 -0.04 2.70 2.70