============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 32 0.840 -6.097 -57.338 55.616 -99.200 -91.000 TRP 35 1.040 -12.506 -45.353 54.417 -99.200 -91.000 TRP6 35 1.020 -12.586 -44.041 52.448 -99.200 -91.000 TYR 36 0.840 -4.995 -43.711 57.955 -99.200 -91.000 HIS 49 0.900 -9.711 -51.453 62.650 -99.200 -91.000 TYR 50 0.840 -10.632 -56.993 57.870 -99.200 -91.000 HIS 55 0.900 -8.549 -46.280 66.337 -99.200 -91.000 PHE 62 1.000 -16.915 -39.632 60.339 -99.200 -91.000 TYR 71 0.840 -12.601 -51.912 49.767 -99.200 -91.000 TYR 86 0.840 -13.308 -37.058 55.876 -99.200 -91.000 PHE 87 1.000 -5.394 -37.400 52.572 -99.200 -91.000 TRP 96 1.040 2.247 -50.165 55.140 -99.200 -91.000 TRP6 96 1.020 1.365 -52.337 54.840 -99.200 -91.000 PHE 98 1.000 -1.175 -43.909 53.331 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jv5A1 ASP 1 HA -0.00 0.01 0.14 -0.75 4.63 4.02 1jv5A1 ASP 1 HB2 0.01 -0.06 -0.08 -0.04 2.71 2.54 1jv5A1 ASP 1 HB3 0.02 0.04 -0.13 -0.04 2.70 2.59 1jv5A1 ILE 2 H 0.02 0.22 0.01 -0.55 8.25 7.95 1jv5A1 ILE 2 HA 0.02 0.10 0.72 -0.75 4.18 4.27 1jv5A1 ILE 2 HB 0.03 0.03 0.13 -0.04 1.89 2.04 1jv5A1 ILE 2 HG12 0.03 0.04 -0.12 -0.04 1.49 1.39 1jv5A1 ILE 2 HG13 0.02 0.05 -0.12 -0.04 1.21 1.13 1jv5A1 ILE 2 HG23 0.03 -0.02 -0.13 -0.04 0.93 0.77 1jv5A1 ILE 2 HD13 0.04 -0.01 -0.09 -0.04 0.88 0.78 1jv5A1 GLN 3 H 0.03 0.17 0.13 -0.55 8.47 8.25 1jv5A1 GLN 3 HA 0.04 0.12 0.54 -0.75 4.36 4.31 1jv5A1 GLN 3 HB2 0.03 -0.03 -0.04 -0.04 2.15 2.07 1jv5A1 GLN 3 HB3 0.03 0.05 0.02 -0.04 2.02 2.08 1jv5A1 GLN 3 HG2 0.02 0.08 -0.05 -0.04 2.40 2.42 1jv5A1 GLN 3 HG3 0.02 -0.03 0.14 -0.04 2.39 2.48 1jv5A1 GLN 3 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 1jv5A1 GLN 3 HE22 0.02 0.04 0.05 -0.04 7.69 7.76 1jv5A1 MET 4 H 0.05 0.27 0.15 -0.55 8.47 8.39 1jv5A1 MET 4 HA 0.02 0.26 0.90 -0.75 4.52 4.95 1jv5A1 MET 4 HB2 0.04 0.11 -0.45 -0.04 2.15 1.81 1jv5A1 MET 4 HB3 -0.02 -0.09 -0.18 -0.04 2.03 1.70 1jv5A1 MET 4 HG2 0.00 0.11 -0.26 -0.04 2.63 2.44 1jv5A1 MET 4 HG3 -0.07 0.04 -0.24 -0.04 2.56 2.24 1jv5A1 MET 4 HE3 -0.15 -0.01 -0.33 -0.04 2.10 1.56 1jv5A1 THR 5 H 0.04 0.77 0.31 -0.55 8.28 8.85 1jv5A1 THR 5 HA 0.06 0.19 1.17 -0.75 4.39 5.06 1jv5A1 THR 5 HB 0.05 -0.05 0.08 -0.04 4.32 4.35 1jv5A1 THR 5 HG23 0.05 0.01 -0.18 -0.04 1.22 1.05 1jv5A1 GLN 6 H 0.07 0.19 0.13 -0.55 8.47 8.32 1jv5A1 GLN 6 HA 0.11 0.25 0.87 -0.75 4.36 4.84 1jv5A1 GLN 6 HB2 0.09 -0.04 0.19 -0.04 2.15 2.34 1jv5A1 GLN 6 HB3 0.11 0.19 0.02 -0.04 2.02 2.30 1jv5A1 GLN 6 HG2 0.14 0.16 0.02 -0.04 2.40 2.68 1jv5A1 GLN 6 HG3 0.08 -0.16 -0.04 -0.04 2.39 2.23 1jv5A1 GLN 6 HE21 0.14 0.47 0.05 -0.04 6.97 7.59 1jv5A1 GLN 6 HE22 0.20 0.10 -0.14 -0.04 7.69 7.81 1jv5A1 THR 7 H 0.07 0.17 -0.01 -0.55 8.28 7.96 1jv5A1 THR 7 HA 0.04 0.04 0.32 -0.75 4.39 4.04 1jv5A1 THR 7 HB 0.04 0.02 -0.03 -0.04 4.32 4.31 1jv5A1 THR 7 HG23 0.04 0.01 0.00 -0.04 1.22 1.23 1jv5A1 THR 8 H 0.05 0.03 -0.03 -0.55 8.28 7.78 1jv5A1 THR 8 HA 0.03 0.08 0.69 -0.75 4.39 4.43 1jv5A1 THR 8 HB 0.03 -0.04 0.11 -0.04 4.32 4.37 1jv5A1 THR 8 HG23 0.02 -0.02 -0.24 -0.04 1.22 0.94 1jv5A1 SER 9 H 0.03 0.10 0.26 -0.55 8.46 8.30 1jv5A1 SER 9 HA 0.03 0.39 0.77 -0.75 4.49 4.92 1jv5A1 SER 9 HB2 0.02 -0.06 0.12 -0.04 3.95 4.00 1jv5A1 SER 9 HB3 0.03 0.00 0.10 -0.04 3.93 4.02 1jv5A1 SER 10 H 0.02 0.13 0.11 -0.55 8.46 8.17 1jv5A1 SER 10 HA 0.02 0.21 0.84 -0.75 4.49 4.81 1jv5A1 SER 10 HB2 0.02 0.07 0.06 -0.04 3.95 4.06 1jv5A1 SER 10 HB3 0.02 -0.03 -0.17 -0.04 3.93 3.70 1jv5A1 LEU 11 H 0.02 0.88 0.31 -0.55 8.37 9.03 1jv5A1 LEU 11 HA 0.01 0.10 0.89 -0.75 4.35 4.59 1jv5A1 LEU 11 HB2 0.00 -0.04 -0.20 -0.04 1.64 1.37 1jv5A1 LEU 11 HB3 -0.00 -0.02 -0.01 -0.04 1.64 1.56 1jv5A1 LEU 11 HG -0.01 -0.00 0.07 -0.04 1.64 1.66 1jv5A1 LEU 11 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.78 1jv5A1 LEU 11 HD23 -0.02 0.01 -0.16 -0.04 0.89 0.67 1jv5A1 SER 12 H -0.00 0.17 0.17 -0.55 8.46 8.26 1jv5A1 SER 12 HA 0.01 0.32 0.92 -0.75 4.49 4.98 1jv5A1 SER 12 HB2 0.00 -0.03 0.02 -0.04 3.95 3.90 1jv5A1 SER 12 HB3 -0.00 -0.05 -0.14 -0.04 3.93 3.70 1jv5A1 ALA 13 H -0.00 0.48 0.23 -0.55 8.40 8.57 1jv5A1 ALA 13 HA -0.01 0.15 0.51 -0.75 4.34 4.23 1jv5A1 ALA 13 HB3 -0.02 0.02 -0.14 -0.04 1.41 1.23 1jv5A1 SER 14 H -0.02 0.19 0.17 -0.55 8.46 8.26 1jv5A1 SER 14 HA -0.01 0.03 0.96 -0.75 4.49 4.72 1jv5A1 SER 14 HB2 -0.02 -0.01 0.06 -0.04 3.95 3.95 1jv5A1 SER 14 HB3 -0.01 0.06 0.09 -0.04 3.93 4.02 1jv5A1 LEU 15 H -0.01 0.10 0.15 -0.55 8.37 8.06 1jv5A1 LEU 15 HA -0.02 0.09 0.39 -0.75 4.35 4.05 1jv5A1 LEU 15 HB2 -0.01 -0.01 0.12 -0.04 1.64 1.69 1jv5A1 LEU 15 HB3 -0.01 0.09 0.09 -0.04 1.64 1.77 1jv5A1 LEU 15 HG -0.00 -0.06 0.10 -0.04 1.64 1.64 1jv5A1 LEU 15 HD13 0.00 -0.00 0.04 -0.04 0.93 0.93 1jv5A1 LEU 15 HD23 0.00 -0.02 -0.22 -0.04 0.89 0.61 1jv5A1 GLY 16 H -0.04 0.39 0.29 -0.55 8.43 8.53 1jv5A1 GLY 16 HA2 -0.04 -0.04 0.33 -0.51 4.01 3.76 1jv5A1 GLY 16 HA3 -0.03 0.17 0.78 -0.51 4.01 4.42 1jv5A1 ASP 17 H -0.04 0.46 -0.26 -0.55 8.40 8.02 1jv5A1 ASP 17 HA -0.04 0.03 0.41 -0.75 4.63 4.28 1jv5A1 ASP 17 HB2 -0.04 0.43 0.21 -0.04 2.71 3.28 1jv5A1 ASP 17 HB3 -0.05 0.03 -0.14 -0.04 2.70 2.50 1jv5A1 ARG 18 H -0.05 0.10 0.21 -0.55 8.46 8.17 1jv5A1 ARG 18 HA -0.09 0.35 0.77 -0.75 4.34 4.61 1jv5A1 ARG 18 HB2 -0.06 0.03 0.21 -0.04 1.90 2.04 1jv5A1 ARG 18 HB3 -0.06 -0.10 0.19 -0.04 1.80 1.79 1jv5A1 ARG 18 HG2 -0.08 -0.04 -0.15 -0.04 1.67 1.36 1jv5A1 ARG 18 HG3 -0.09 0.07 0.13 -0.04 1.67 1.74 1jv5A1 ARG 18 HD2 -0.06 -0.00 0.04 -0.04 3.22 3.16 1jv5A1 ARG 18 HD3 -0.05 -0.04 0.03 -0.04 3.22 3.12 1jv5A1 VAL 19 H -0.13 0.52 0.22 -0.55 8.24 8.30 1jv5A1 VAL 19 HA -0.09 0.21 0.99 -0.75 4.13 4.49 1jv5A1 VAL 19 HB -0.16 -0.05 -0.06 -0.04 2.12 1.81 1jv5A1 VAL 19 HG13 -0.10 0.01 -0.14 -0.04 0.97 0.70 1jv5A1 VAL 19 HG23 -0.08 0.03 -0.31 -0.04 0.95 0.56 1jv5A1 THR 20 H -0.09 0.23 0.16 -0.55 8.28 8.03 1jv5A1 THR 20 HA -0.17 0.41 1.03 -0.75 4.39 4.92 1jv5A1 THR 20 HB -0.06 -0.05 0.03 -0.04 4.32 4.20 1jv5A1 THR 20 HG23 -0.06 0.01 -0.19 -0.04 1.22 0.94 1jv5A1 ILE 21 H -0.23 0.62 0.32 -0.55 8.25 8.42 1jv5A1 ILE 21 HA -0.02 0.14 0.89 -0.75 4.18 4.43 1jv5A1 ILE 21 HB -0.42 -0.06 0.10 -0.04 1.89 1.47 1jv5A1 ILE 21 HG12 -0.06 0.05 -0.08 -0.04 1.49 1.36 1jv5A1 ILE 21 HG13 -0.17 -0.04 -0.38 -0.04 1.21 0.58 1jv5A1 ILE 21 HG23 0.25 0.01 -0.19 -0.04 0.93 0.96 1jv5A1 ILE 21 HD13 -0.43 0.00 -0.14 -0.04 0.88 0.28 1jv5A1 SER 22 H 0.10 0.13 0.20 -0.55 8.46 8.34 1jv5A1 SER 22 HA 0.24 0.30 1.22 -0.75 4.49 5.50 1jv5A1 SER 22 HB2 0.09 -0.08 0.12 -0.04 3.95 4.03 1jv5A1 SER 22 HB3 0.11 0.03 0.08 -0.04 3.93 4.11 1jv5A1 CYS 23 H 0.26 0.86 0.44 -0.55 8.50 9.52 1jv5A1 CYS 23 HA 0.12 0.17 0.82 -0.75 4.58 4.93 1jv5A1 CYS 23 HB2 0.02 0.02 -0.24 -0.04 2.97 2.73 1jv5A1 CYS 23 HB3 0.04 -0.00 -0.10 -0.04 2.97 2.86 1jv5A1 ARG 24 H 0.07 0.60 0.35 -0.55 8.46 8.93 1jv5A1 ARG 24 HA 0.12 0.40 1.24 -0.75 4.34 5.34 1jv5A1 ARG 24 HB2 0.06 -0.01 0.11 -0.04 1.90 2.02 1jv5A1 ARG 24 HB3 0.06 -0.03 0.15 -0.04 1.80 1.94 1jv5A1 ARG 24 HG2 0.04 -0.09 -0.12 -0.04 1.67 1.46 1jv5A1 ARG 24 HG3 0.05 0.29 -0.36 -0.04 1.67 1.60 1jv5A1 ARG 24 HD2 0.03 -0.06 -0.00 -0.04 3.22 3.15 1jv5A1 ARG 24 HD3 0.03 -0.05 -0.04 -0.04 3.22 3.12 1jv5A1 ALA 25 H 0.11 0.43 0.32 -0.55 8.40 8.71 1jv5A1 ALA 25 HA 0.03 0.26 0.85 -0.75 4.34 4.73 1jv5A1 ALA 25 HB3 0.07 -0.02 0.07 -0.04 1.41 1.49 1jv5A1 SER 26 H 0.03 0.27 0.19 -0.55 8.46 8.40 1jv5A1 SER 26 HA 0.03 0.11 0.57 -0.75 4.49 4.44 1jv5A1 SER 26 HB2 0.02 0.01 0.17 -0.04 3.95 4.12 1jv5A1 SER 26 HB3 0.03 0.04 0.18 -0.04 3.93 4.14 1jv5A1 GLN 27 H 0.04 0.16 -0.22 -0.55 8.47 7.91 1jv5A1 GLN 27 HA 0.03 0.08 0.41 -0.75 4.36 4.13 1jv5A1 GLN 27 HB2 0.03 -0.01 0.04 -0.04 2.15 2.17 1jv5A1 GLN 27 HB3 0.03 0.15 -0.01 -0.04 2.02 2.15 1jv5A1 GLN 27 HG2 0.03 -0.16 -0.20 -0.04 2.40 2.02 1jv5A1 GLN 27 HG3 0.04 0.06 -0.22 -0.04 2.39 2.22 1jv5A1 GLN 27 HE21 0.02 0.05 -0.09 -0.04 6.97 6.90 1jv5A1 GLN 27 HE22 0.02 -0.04 -0.13 -0.04 7.69 7.50 1jv5A1 ASP 28 H 0.04 0.12 0.06 -0.55 8.40 8.07 1jv5A1 ASP 28 HA 0.08 0.23 0.25 -0.75 4.63 4.44 1jv5A1 ASP 28 HB2 0.03 0.00 0.12 -0.04 2.71 2.82 1jv5A1 ASP 28 HB3 0.04 0.07 0.14 -0.04 2.70 2.91 1jv5A1 ILE 29 H 0.14 0.37 0.27 -0.55 8.25 8.48 1jv5A1 ILE 29 HA 0.10 0.27 0.85 -0.75 4.18 4.64 1jv5A1 ILE 29 HB 0.05 -0.05 0.17 -0.04 1.89 2.02 1jv5A1 ILE 29 HG12 0.12 0.13 0.06 -0.04 1.49 1.75 1jv5A1 ILE 29 HG13 0.08 -0.17 -0.17 -0.04 1.21 0.90 1jv5A1 ILE 29 HG23 0.04 0.10 -0.07 -0.04 0.93 0.96 1jv5A1 ILE 29 HD13 -0.31 0.03 -0.23 -0.04 0.88 0.33 1jv5A1 ASN 30 H 0.09 0.08 -0.11 -0.55 8.53 8.04 1jv5A1 ASN 30 HA 0.04 -0.04 0.33 -0.75 4.76 4.34 1jv5A1 ASN 30 HB2 0.16 0.10 0.14 -0.04 2.88 3.24 1jv5A1 ASN 30 HB3 0.06 0.02 0.12 -0.04 2.79 2.95 1jv5A1 ASN 30 HD21 0.08 0.06 -0.06 -0.04 7.03 7.07 1jv5A1 ASN 30 HD22 0.07 -0.01 -0.00 -0.04 7.74 7.76 1jv5A1 ASN 31 H 0.13 0.02 -0.29 -0.55 8.53 7.85 1jv5A1 ASN 31 HA -0.02 -0.01 0.08 -0.75 4.76 4.06 1jv5A1 ASN 31 HB2 -0.57 0.26 -0.19 -0.04 2.88 2.34 1jv5A1 ASN 31 HB3 -0.73 0.05 0.05 -0.04 2.79 2.12 1jv5A1 ASN 31 HD21 -0.01 0.41 0.14 -0.04 7.03 7.54 1jv5A1 ASN 31 HD22 0.11 -0.06 -0.14 -0.04 7.74 7.61 1jv5A1 TYR 32 H -0.02 0.55 -0.57 -0.55 8.29 7.69 1jv5A1 TYR 32 HA 0.06 0.08 0.63 -0.75 4.56 4.57 1jv5A1 TYR 32 HB2 -0.01 0.18 0.11 -0.04 3.06 3.31 1jv5A1 TYR 32 HB3 -0.04 -0.23 -0.07 -0.04 2.98 2.61 1jv5A1 TYR 32 HD2 0.11 -0.02 -0.01 -0.04 7.15 7.19 1jv5A1 TYR 32 HE2 0.06 -0.04 0.01 -0.04 6.85 6.84 1jv5A1 LEU 33 H -0.21 0.46 -0.18 -0.55 8.37 7.90 1jv5A1 LEU 33 HA -0.34 0.35 0.91 -0.75 4.35 4.52 1jv5A1 LEU 33 HB2 -0.94 -0.09 -0.37 -0.04 1.64 0.20 1jv5A1 LEU 33 HB3 -0.53 -0.02 -0.10 -0.04 1.64 0.94 1jv5A1 LEU 33 HG -1.04 -0.02 -0.24 -0.04 1.64 0.30 1jv5A1 LEU 33 HD13 -0.81 0.02 -0.36 -0.04 0.93 -0.26 1jv5A1 LEU 33 HD23 -0.51 0.04 -0.19 -0.04 0.89 0.19 1jv5A1 ASN 34 H -0.32 0.70 0.34 -0.55 8.53 8.70 1jv5A1 ASN 34 HA -0.12 0.21 0.96 -0.75 4.76 5.05 1jv5A1 ASN 34 HB2 -0.16 -0.02 0.01 -0.04 2.88 2.66 1jv5A1 ASN 34 HB3 -0.33 0.12 0.10 -0.04 2.79 2.63 1jv5A1 ASN 34 HD21 -0.17 0.00 -0.13 -0.04 7.03 6.69 1jv5A1 ASN 34 HD22 -0.17 0.04 -0.15 -0.04 7.74 7.42 1jv5A1 TRP 35 H -0.00 0.62 0.32 -0.55 7.97 8.36 1jv5A1 TRP 35 HA 0.04 0.32 1.12 -0.75 4.62 5.34 1jv5A1 TRP 35 HB2 -0.04 -0.13 0.11 -0.04 3.23 3.12 1jv5A1 TRP 35 HB3 0.07 0.05 -0.05 -0.04 3.23 3.26 1jv5A1 TRP 35 HD1 -0.03 0.02 -0.25 -0.04 7.22 6.92 1jv5A1 TRP 35 HE1 0.03 0.08 -0.22 -0.04 10.20 10.05 1jv5A1 TRP 35 HE3 0.16 0.06 -0.27 -0.04 7.59 7.50 1jv5A1 TRP 35 HZ2 0.08 -0.02 -0.46 -0.04 7.44 7.00 1jv5A1 TRP 35 HZ3 0.08 0.01 -0.30 -0.04 7.13 6.88 1jv5A1 TRP 35 HH2 0.05 0.03 -0.55 -0.04 7.19 6.68 1jv5A1 TYR 36 H 0.48 0.70 0.40 -0.55 8.29 9.32 1jv5A1 TYR 36 HA 0.15 0.24 1.10 -0.75 4.56 5.29 1jv5A1 TYR 36 HB2 0.27 -0.05 0.03 -0.04 3.06 3.27 1jv5A1 TYR 36 HB3 0.13 0.04 -0.02 -0.04 2.98 3.09 1jv5A1 TYR 36 HD2 0.12 0.06 -0.27 -0.04 7.15 7.02 1jv5A1 TYR 36 HE2 -0.06 -0.02 -0.18 -0.04 6.85 6.55 1jv5A1 GLN 37 H 0.16 0.53 0.34 -0.55 8.47 8.95 1jv5A1 GLN 37 HA -0.16 0.27 1.04 -0.75 4.36 4.75 1jv5A1 GLN 37 HB2 -0.20 -0.00 -0.12 -0.04 2.15 1.79 1jv5A1 GLN 37 HB3 -0.05 -0.02 0.03 -0.04 2.02 1.93 1jv5A1 GLN 37 HG2 -0.12 -0.02 -0.56 -0.04 2.40 1.65 1jv5A1 GLN 37 HG3 -0.46 0.04 -0.21 -0.04 2.39 1.71 1jv5A1 GLN 37 HE21 0.14 -0.03 -0.12 -0.04 6.97 6.93 1jv5A1 GLN 37 HE22 0.14 0.04 -0.15 -0.04 7.69 7.67 1jv5A1 GLN 38 H -0.06 0.71 0.29 -0.55 8.47 8.86 1jv5A1 GLN 38 HA 0.04 0.33 1.03 -0.75 4.36 5.00 1jv5A1 GLN 38 HB2 0.20 -0.06 -0.03 -0.04 2.15 2.22 1jv5A1 GLN 38 HB3 0.20 -0.04 0.21 -0.04 2.02 2.34 1jv5A1 GLN 38 HG2 0.05 0.12 -0.25 -0.04 2.40 2.28 1jv5A1 GLN 38 HG3 0.03 0.04 -0.20 -0.04 2.39 2.23 1jv5A1 GLN 38 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.88 1jv5A1 GLN 38 HE22 0.00 0.07 -0.06 -0.04 7.69 7.66 1jv5A1 LYS 39 H 0.00 0.53 0.16 -0.55 8.42 8.57 1jv5A1 LYS 39 HA -0.02 0.19 0.55 -0.75 4.32 4.29 1jv5A1 LYS 39 HB2 0.01 -0.14 0.07 -0.04 1.87 1.77 1jv5A1 LYS 39 HB3 0.01 0.02 0.14 -0.04 1.79 1.92 1jv5A1 LYS 39 HG2 -0.01 -0.03 -0.12 -0.04 1.46 1.26 1jv5A1 LYS 39 HG3 0.01 -0.02 -0.04 -0.04 1.46 1.36 1jv5A1 LYS 39 HD2 0.02 -0.01 0.05 -0.04 1.69 1.71 1jv5A1 LYS 39 HD3 0.02 0.11 -0.05 -0.04 1.68 1.72 1jv5A1 LYS 39 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.91 1jv5A1 LYS 39 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.89 1jv5A1 PRO 40 HA 0.02 0.11 0.44 -0.51 4.44 4.49 1jv5A1 PRO 40 HB2 0.02 -0.01 0.03 -0.04 2.28 2.27 1jv5A1 PRO 40 HB3 0.02 0.02 0.14 -0.04 2.02 2.16 1jv5A1 PRO 40 HG2 0.02 0.01 0.14 -0.04 2.03 2.16 1jv5A1 PRO 40 HG3 0.02 0.14 0.15 -0.04 2.03 2.30 1jv5A1 PRO 40 HD2 0.02 0.02 0.24 -0.04 3.68 3.91 1jv5A1 PRO 40 HD3 0.01 0.32 0.36 -0.04 3.65 4.29 1jv5A1 ASP 41 H 0.01 0.06 -0.39 -0.55 8.40 7.54 1jv5A1 ASP 41 HA 0.01 0.21 0.70 -0.75 4.63 4.79 1jv5A1 ASP 41 HB2 0.01 0.03 0.16 -0.04 2.71 2.87 1jv5A1 ASP 41 HB3 0.01 -0.00 0.05 -0.04 2.70 2.72 1jv5A1 GLY 42 H 0.01 0.46 -0.53 -0.55 8.43 7.83 1jv5A1 GLY 42 HA2 0.01 0.05 0.25 -0.51 4.01 3.80 1jv5A1 GLY 42 HA3 0.00 0.07 0.39 -0.51 4.01 3.96 1jv5A1 THR 43 H 0.01 -0.03 -0.41 -0.55 8.28 7.30 1jv5A1 THR 43 HA 0.00 0.14 0.62 -0.75 4.39 4.40 1jv5A1 THR 43 HB 0.01 0.07 -0.07 -0.04 4.32 4.30 1jv5A1 THR 43 HG23 0.01 0.03 -0.03 -0.04 1.22 1.19 1jv5A1 VAL 44 H 0.01 0.19 0.23 -0.55 8.24 8.11 1jv5A1 VAL 44 HA 0.05 0.39 1.13 -0.75 4.13 4.94 1jv5A1 VAL 44 HB -0.01 -0.04 0.08 -0.04 2.12 2.11 1jv5A1 VAL 44 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.81 1jv5A1 VAL 44 HG23 -0.05 0.02 -0.14 -0.04 0.95 0.75 1jv5A1 LYS 45 H 0.10 0.54 0.35 -0.55 8.42 8.86 1jv5A1 LYS 45 HA 0.10 0.16 0.91 -0.75 4.32 4.73 1jv5A1 LYS 45 HB2 0.03 -0.02 0.00 -0.04 1.87 1.84 1jv5A1 LYS 45 HB3 0.05 0.13 -0.13 -0.04 1.79 1.80 1jv5A1 LYS 45 HG2 0.03 0.03 -0.08 -0.04 1.46 1.40 1jv5A1 LYS 45 HG3 0.05 0.03 -0.01 -0.04 1.46 1.49 1jv5A1 LYS 45 HD2 0.02 -0.02 -0.19 -0.04 1.69 1.46 1jv5A1 LYS 45 HD3 0.03 0.02 -0.84 -0.04 1.68 0.86 1jv5A1 LYS 45 HE2 0.02 0.03 -0.33 -0.04 2.99 2.66 1jv5A1 LYS 45 HE3 0.02 0.05 -0.13 -0.04 2.99 2.89 1jv5A1 LEU 46 H 0.11 0.18 0.14 -0.55 8.37 8.25 1jv5A1 LEU 46 HA -0.18 0.11 0.70 -0.75 4.35 4.23 1jv5A1 LEU 46 HB2 -0.06 -0.02 0.08 -0.04 1.64 1.59 1jv5A1 LEU 46 HB3 -0.28 0.01 0.03 -0.04 1.64 1.36 1jv5A1 LEU 46 HG -0.22 -0.02 -0.06 -0.04 1.64 1.30 1jv5A1 LEU 46 HD13 -0.53 -0.01 -0.13 -0.04 0.93 0.22 1jv5A1 LEU 46 HD23 -0.37 0.02 -0.14 -0.04 0.89 0.36 1jv5A1 LEU 47 H -0.11 0.61 0.34 -0.55 8.37 8.66 1jv5A1 LEU 47 HA -0.04 0.17 0.79 -0.75 4.35 4.52 1jv5A1 LEU 47 HB2 0.02 0.02 0.03 -0.04 1.64 1.66 1jv5A1 LEU 47 HB3 -0.21 -0.01 -0.09 -0.04 1.64 1.29 1jv5A1 LEU 47 HG -0.05 -0.00 -0.25 -0.04 1.64 1.30 1jv5A1 LEU 47 HD13 -0.07 -0.01 -0.23 -0.04 0.93 0.58 1jv5A1 LEU 47 HD23 -0.39 0.02 -0.12 -0.04 0.89 0.36 1jv5A1 ILE 48 H 0.06 0.22 0.26 -0.55 8.25 8.24 1jv5A1 ILE 48 HA 0.07 0.39 0.90 -0.75 4.18 4.78 1jv5A1 ILE 48 HB 0.27 -0.12 -0.07 -0.04 1.89 1.94 1jv5A1 ILE 48 HG12 0.04 0.11 -0.38 -0.04 1.49 1.22 1jv5A1 ILE 48 HG13 0.01 -0.11 -0.54 -0.04 1.21 0.53 1jv5A1 ILE 48 HG23 0.12 0.04 -0.56 -0.04 0.93 0.49 1jv5A1 ILE 48 HD13 -0.03 0.00 -0.34 -0.04 0.88 0.47 1jv5A1 HIS 49 H -0.09 0.72 0.19 -0.55 8.41 8.69 1jv5A1 HIS 49 HA -0.05 0.09 0.83 -0.75 4.63 4.75 1jv5A1 HIS 49 HB2 -0.05 -0.04 0.05 -0.04 3.26 3.18 1jv5A1 HIS 49 HB3 -0.11 0.01 -0.22 -0.04 3.20 2.84 1jv5A1 HIS 49 HD2 0.05 -0.01 -0.19 -0.04 6.97 6.78 1jv5A1 HIS 49 HE1 0.06 0.02 -0.12 -0.04 7.75 7.68 1jv5A1 TYR 50 H 0.15 0.11 0.07 -0.55 8.29 8.08 1jv5A1 TYR 50 HA -0.09 0.11 0.52 -0.75 4.56 4.35 1jv5A1 TYR 50 HB2 0.10 -0.05 -0.06 -0.04 3.06 3.01 1jv5A1 TYR 50 HB3 -0.17 0.03 0.20 -0.04 2.98 3.00 1jv5A1 TYR 50 HD2 -0.20 -0.05 0.08 -0.04 7.15 6.94 1jv5A1 TYR 50 HE2 -0.72 0.01 0.00 -0.04 6.85 6.10 1jv5A1 THR 51 H -0.07 0.60 -0.10 -0.55 8.28 8.16 1jv5A1 THR 51 HA 0.04 -0.01 0.20 -0.75 4.39 3.87 1jv5A1 THR 51 HB -0.13 0.21 0.21 -0.04 4.32 4.56 1jv5A1 THR 51 HG23 0.19 0.04 -0.37 -0.04 1.22 1.04 1jv5A1 SER 52 H -0.04 0.43 -0.08 -0.55 8.46 8.22 1jv5A1 SER 52 HA 0.04 0.14 1.00 -0.75 4.49 4.91 1jv5A1 SER 52 HB2 0.01 -0.06 0.20 -0.04 3.95 4.05 1jv5A1 SER 52 HB3 0.02 0.23 -0.04 -0.04 3.93 4.09 1jv5A1 ARG 53 H -0.13 0.39 0.08 -0.55 8.46 8.24 1jv5A1 ARG 53 HA -0.06 0.06 0.63 -0.75 4.34 4.21 1jv5A1 ARG 53 HB2 -1.10 -0.05 0.14 -0.04 1.90 0.85 1jv5A1 ARG 53 HB3 -0.21 0.04 0.02 -0.04 1.80 1.60 1jv5A1 ARG 53 HG2 -0.10 0.08 0.15 -0.04 1.67 1.76 1jv5A1 ARG 53 HG3 -0.17 -0.04 0.03 -0.04 1.67 1.44 1jv5A1 ARG 53 HD2 0.00 -0.02 0.03 -0.04 3.22 3.19 1jv5A1 ARG 53 HD3 -0.03 0.03 0.00 -0.04 3.22 3.18 1jv5A1 LEU 54 H 0.01 0.14 0.27 -0.55 8.37 8.24 1jv5A1 LEU 54 HA 0.06 0.09 0.57 -0.75 4.35 4.32 1jv5A1 LEU 54 HB2 0.04 -0.07 0.22 -0.04 1.64 1.78 1jv5A1 LEU 54 HB3 0.05 0.07 -0.00 -0.04 1.64 1.71 1jv5A1 LEU 54 HG 0.06 -0.03 -0.02 -0.04 1.64 1.62 1jv5A1 LEU 54 HD13 0.05 0.06 -0.04 -0.04 0.93 0.96 1jv5A1 LEU 54 HD23 0.07 0.03 0.01 -0.04 0.89 0.96 1jv5A1 HIS 55 H 0.16 0.76 0.32 -0.55 8.41 9.10 1jv5A1 HIS 55 HA 0.10 0.03 0.50 -0.75 4.63 4.50 1jv5A1 HIS 55 HB2 0.08 -0.07 -0.23 -0.04 3.26 3.00 1jv5A1 HIS 55 HB3 0.01 0.21 -0.06 -0.04 3.20 3.32 1jv5A1 HIS 55 HD2 0.00 0.22 0.03 -0.04 6.97 7.18 1jv5A1 HIS 55 HE1 -0.02 -0.01 0.02 -0.04 7.75 7.69 1jv5A1 SER 56 H -0.86 0.06 0.11 -0.55 8.46 7.23 1jv5A1 SER 56 HA -0.13 -0.01 0.40 -0.75 4.49 4.00 1jv5A1 SER 56 HB2 -0.17 0.00 0.04 -0.04 3.95 3.79 1jv5A1 SER 56 HB3 -0.25 -0.00 0.14 -0.04 3.93 3.78 1jv5A1 GLY 57 H -0.06 0.09 0.19 -0.55 8.43 8.10 1jv5A1 GLY 57 HA2 -0.02 -0.04 0.31 -0.51 4.01 3.75 1jv5A1 GLY 57 HA3 -0.04 0.05 0.42 -0.51 4.01 3.92 1jv5A1 VAL 58 H -0.01 0.29 -0.06 -0.55 8.24 7.91 1jv5A1 VAL 58 HA 0.00 0.17 0.88 -0.75 4.13 4.43 1jv5A1 VAL 58 HB 0.02 0.00 0.08 -0.04 2.12 2.18 1jv5A1 VAL 58 HG13 -0.13 0.00 -0.03 -0.04 0.97 0.77 1jv5A1 VAL 58 HG23 0.00 0.05 -0.14 -0.04 0.95 0.82 1jv5A1 PRO 59 HA 0.08 0.03 0.44 -0.51 4.44 4.49 1jv5A1 PRO 59 HB2 0.15 -0.14 0.01 -0.04 2.28 2.25 1jv5A1 PRO 59 HB3 0.11 0.05 0.11 -0.04 2.02 2.24 1jv5A1 PRO 59 HG2 0.68 0.01 0.05 -0.04 2.03 2.72 1jv5A1 PRO 59 HG3 0.27 0.04 0.05 -0.04 2.03 2.34 1jv5A1 PRO 59 HD2 0.06 0.13 0.23 -0.04 3.68 4.06 1jv5A1 PRO 59 HD3 0.09 0.21 0.15 -0.04 3.65 4.07 1jv5A1 SER 60 H 0.05 0.11 0.19 -0.55 8.46 8.27 1jv5A1 SER 60 HA 0.06 0.24 0.47 -0.75 4.49 4.50 1jv5A1 SER 60 HB2 0.01 0.03 0.09 -0.04 3.95 4.03 1jv5A1 SER 60 HB3 0.02 0.05 0.15 -0.04 3.93 4.11 1jv5A1 ARG 61 H 0.02 0.00 -0.39 -0.55 8.46 7.54 1jv5A1 ARG 61 HA -0.08 0.11 0.48 -0.75 4.34 4.10 1jv5A1 ARG 61 HB2 -0.21 -0.21 0.18 -0.04 1.90 1.62 1jv5A1 ARG 61 HB3 -0.09 0.01 0.08 -0.04 1.80 1.76 1jv5A1 ARG 61 HG2 -0.06 -0.06 -0.03 -0.04 1.67 1.49 1jv5A1 ARG 61 HG3 -0.46 0.10 -0.21 -0.04 1.67 1.06 1jv5A1 ARG 61 HD2 -0.34 -0.03 -0.04 -0.04 3.22 2.77 1jv5A1 ARG 61 HD3 -0.17 0.08 0.06 -0.04 3.22 3.16 1jv5A1 PHE 62 H 0.15 0.31 -0.51 -0.55 8.34 7.74 1jv5A1 PHE 62 HA -0.10 0.26 0.94 -0.75 4.62 4.96 1jv5A1 PHE 62 HB2 -0.02 0.19 0.06 -0.04 3.15 3.35 1jv5A1 PHE 62 HB3 -0.06 -0.03 -0.11 -0.04 3.06 2.82 1jv5A1 PHE 62 HD2 -0.07 0.04 -0.08 -0.04 7.28 7.13 1jv5A1 PHE 62 HE2 -0.01 -0.02 -0.11 -0.04 7.38 7.21 1jv5A1 PHE 62 HZ 0.16 0.02 -0.09 -0.04 7.32 7.36 1jv5A1 SER 63 H -0.03 0.49 0.37 -0.55 8.46 8.75 1jv5A1 SER 63 HA 0.01 0.16 0.75 -0.75 4.49 4.66 1jv5A1 SER 63 HB2 -0.02 0.00 0.06 -0.04 3.95 3.95 1jv5A1 SER 63 HB3 -0.02 0.10 -0.19 -0.04 3.93 3.78 1jv5A1 GLY 64 H 0.00 0.26 0.26 -0.55 8.43 8.40 1jv5A1 GLY 64 HA2 -0.03 0.24 1.13 -0.51 4.01 4.83 1jv5A1 GLY 64 HA3 0.06 0.20 0.43 -0.51 4.01 4.20 1jv5A1 SER 65 H 0.12 0.47 0.37 -0.55 8.46 8.87 1jv5A1 SER 65 HA 0.05 0.14 0.67 -0.75 4.49 4.59 1jv5A1 SER 65 HB2 -0.00 -0.06 0.07 -0.04 3.95 3.92 1jv5A1 SER 65 HB3 0.00 0.08 -0.10 -0.04 3.93 3.88 1jv5A1 GLY 66 H -0.02 0.20 0.19 -0.55 8.43 8.25 1jv5A1 GLY 66 HA2 -0.21 0.06 0.44 -0.51 4.01 3.79 1jv5A1 GLY 66 HA3 -0.25 0.15 0.94 -0.51 4.01 4.35 1jv5A1 SER 67 H -0.67 0.61 0.33 -0.55 8.46 8.18 1jv5A1 SER 67 HA -0.12 0.04 0.42 -0.75 4.49 4.08 1jv5A1 SER 67 HB2 -0.08 -0.06 0.12 -0.04 3.95 3.89 1jv5A1 SER 67 HB3 -0.10 0.20 -0.01 -0.04 3.93 3.98 1jv5A1 GLY 68 H -0.03 0.15 0.13 -0.55 8.43 8.13 1jv5A1 GLY 68 HA2 0.01 0.02 0.43 -0.51 4.01 3.95 1jv5A1 GLY 68 HA3 -0.05 0.09 0.48 -0.51 4.01 4.02 1jv5A1 THR 69 H -0.07 0.18 0.34 -0.55 8.28 8.19 1jv5A1 THR 69 HA 0.18 0.16 0.84 -0.75 4.39 4.82 1jv5A1 THR 69 HB 0.06 0.19 0.16 -0.04 4.32 4.69 1jv5A1 THR 69 HG23 0.04 0.01 -0.55 -0.04 1.22 0.69 1jv5A1 ASP 70 H -0.29 0.42 0.25 -0.55 8.40 8.24 1jv5A1 ASP 70 HA -0.01 0.24 1.09 -0.75 4.63 5.19 1jv5A1 ASP 70 HB2 -0.11 -0.08 0.15 -0.04 2.71 2.63 1jv5A1 ASP 70 HB3 -0.16 -0.03 0.13 -0.04 2.70 2.61 1jv5A1 TYR 71 H 0.17 0.61 0.40 -0.55 8.29 8.92 1jv5A1 TYR 71 HA 0.10 0.22 1.08 -0.75 4.56 5.20 1jv5A1 TYR 71 HB2 0.08 -0.00 -0.04 -0.04 3.06 3.05 1jv5A1 TYR 71 HB3 0.23 0.09 0.02 -0.04 2.98 3.28 1jv5A1 TYR 71 HD2 0.01 0.16 -0.34 -0.04 7.15 6.94 1jv5A1 TYR 71 HE2 -0.06 0.07 -0.43 -0.04 6.85 6.39 1jv5A1 SER 72 H 0.30 0.52 0.37 -0.55 8.46 9.11 1jv5A1 SER 72 HA 0.36 0.26 0.97 -0.75 4.49 5.32 1jv5A1 SER 72 HB2 -0.01 0.05 -0.04 -0.04 3.95 3.91 1jv5A1 SER 72 HB3 0.09 -0.07 -0.11 -0.04 3.93 3.81 1jv5A1 LEU 73 H -0.38 0.58 0.44 -0.55 8.37 8.46 1jv5A1 LEU 73 HA -0.51 0.29 1.01 -0.75 4.35 4.39 1jv5A1 LEU 73 HB2 -2.62 -0.01 -0.05 -0.04 1.64 -1.09 1jv5A1 LEU 73 HB3 -1.14 -0.08 0.09 -0.04 1.64 0.47 1jv5A1 LEU 73 HG -0.37 0.05 -0.15 -0.04 1.64 1.13 1jv5A1 LEU 73 HD13 -0.50 0.01 -0.12 -0.04 0.93 0.28 1jv5A1 LEU 73 HD23 -0.49 -0.02 -0.16 -0.04 0.89 0.18 1jv5A1 THR 74 H -0.22 0.61 0.38 -0.55 8.28 8.50 1jv5A1 THR 74 HA -0.21 0.32 1.12 -0.75 4.39 4.87 1jv5A1 THR 74 HB -0.11 -0.02 0.02 -0.04 4.32 4.17 1jv5A1 THR 74 HG23 -0.12 0.01 -0.26 -0.04 1.22 0.81 1jv5A1 ILE 75 H -0.23 0.58 0.22 -0.55 8.25 8.27 1jv5A1 ILE 75 HA -0.46 0.42 0.92 -0.75 4.18 4.30 1jv5A1 ILE 75 HB -0.28 -0.07 0.07 -0.04 1.89 1.57 1jv5A1 ILE 75 HG12 -1.11 0.02 -0.14 -0.04 1.49 0.22 1jv5A1 ILE 75 HG13 -0.39 -0.07 -0.38 -0.04 1.21 0.32 1jv5A1 ILE 75 HG23 -0.47 -0.04 -0.25 -0.04 0.93 0.13 1jv5A1 ILE 75 HD13 -0.31 -0.01 -0.14 -0.04 0.88 0.39 1jv5A1 SER 76 H -0.21 0.56 0.20 -0.55 8.46 8.46 1jv5A1 SER 76 HA -0.11 0.03 0.42 -0.75 4.49 4.08 1jv5A1 SER 76 HB2 -0.08 -0.00 0.02 -0.04 3.95 3.85 1jv5A1 SER 76 HB3 -0.09 0.07 0.10 -0.04 3.93 3.96 1jv5A1 ASN 77 H -0.15 0.09 -0.10 -0.55 8.53 7.82 1jv5A1 ASN 77 HA -0.08 0.40 0.66 -0.75 4.76 4.99 1jv5A1 ASN 77 HB2 -0.07 -0.10 0.07 -0.04 2.88 2.74 1jv5A1 ASN 77 HB3 -0.05 0.00 -0.02 -0.04 2.79 2.68 1jv5A1 ASN 77 HD21 -0.04 -0.03 -0.07 -0.04 7.03 6.86 1jv5A1 ASN 77 HD22 -0.04 0.05 0.02 -0.04 7.74 7.72 1jv5A1 LEU 78 H -0.08 0.59 -0.13 -0.55 8.37 8.21 1jv5A1 LEU 78 HA -0.11 0.02 0.37 -0.75 4.35 3.88 1jv5A1 LEU 78 HB2 -0.07 0.35 0.10 -0.04 1.64 1.99 1jv5A1 LEU 78 HB3 -0.04 -0.22 0.11 -0.04 1.64 1.45 1jv5A1 LEU 78 HG -0.06 0.03 -0.18 -0.04 1.64 1.40 1jv5A1 LEU 78 HD13 -0.01 -0.00 -0.43 -0.04 0.93 0.44 1jv5A1 LEU 78 HD23 -0.05 0.03 -0.14 -0.04 0.89 0.70 1jv5A1 GLU 79 H -0.05 0.17 0.21 -0.55 8.60 8.39 1jv5A1 GLU 79 HA -0.01 0.17 0.79 -0.75 4.29 4.48 1jv5A1 GLU 79 HB2 -0.02 0.09 0.13 -0.04 2.09 2.25 1jv5A1 GLU 79 HB3 0.02 -0.16 -0.01 -0.04 1.99 1.79 1jv5A1 GLU 79 HG2 -0.00 0.03 0.01 -0.04 2.34 2.34 1jv5A1 GLU 79 HG3 0.00 -0.04 0.07 -0.04 2.34 2.33 1jv5A1 GLN 80 H 0.01 0.20 0.16 -0.55 8.47 8.29 1jv5A1 GLN 80 HA 0.02 0.09 0.36 -0.75 4.36 4.08 1jv5A1 GLN 80 HB2 0.01 -0.01 0.19 -0.04 2.15 2.30 1jv5A1 GLN 80 HB3 0.02 0.05 0.00 -0.04 2.02 2.06 1jv5A1 GLN 80 HG2 0.02 0.05 0.04 -0.04 2.40 2.46 1jv5A1 GLN 80 HG3 0.01 -0.01 0.08 -0.04 2.39 2.43 1jv5A1 GLN 80 HE21 0.01 0.02 0.03 -0.04 6.97 6.99 1jv5A1 GLN 80 HE22 0.01 -0.02 0.04 -0.04 7.69 7.67 1jv5A1 GLU 81 H 0.04 0.04 -0.20 -0.55 8.60 7.93 1jv5A1 GLU 81 HA 0.05 0.14 0.44 -0.75 4.29 4.17 1jv5A1 GLU 81 HB2 0.07 -0.00 -0.06 -0.04 2.09 2.07 1jv5A1 GLU 81 HB3 0.06 0.06 0.08 -0.04 1.99 2.15 1jv5A1 GLU 81 HG2 0.04 0.05 0.02 -0.04 2.34 2.41 1jv5A1 GLU 81 HG3 0.03 0.03 0.01 -0.04 2.34 2.36 1jv5A1 ASP 82 H 0.07 0.39 -0.56 -0.55 8.40 7.75 1jv5A1 ASP 82 HA 0.26 0.11 0.42 -0.75 4.63 4.66 1jv5A1 ASP 82 HB2 0.05 0.13 0.02 -0.04 2.71 2.87 1jv5A1 ASP 82 HB3 0.15 -0.01 0.03 -0.04 2.70 2.83 1jv5A1 ILE 83 H 0.08 0.32 -0.41 -0.55 8.25 7.68 1jv5A1 ILE 83 HA 0.10 0.01 0.41 -0.75 4.18 3.94 1jv5A1 ILE 83 HB 0.05 0.06 0.21 -0.04 1.89 2.16 1jv5A1 ILE 83 HG12 0.04 0.11 0.10 -0.04 1.49 1.69 1jv5A1 ILE 83 HG13 0.03 -0.10 0.02 -0.04 1.21 1.12 1jv5A1 ILE 83 HG23 0.04 0.02 -0.02 -0.04 0.93 0.93 1jv5A1 ILE 83 HD13 0.04 -0.03 -0.31 -0.04 0.88 0.54 1jv5A1 ALA 84 H 0.16 0.26 0.37 -0.55 8.40 8.65 1jv5A1 ALA 84 HA 0.00 0.05 0.47 -0.75 4.34 4.12 1jv5A1 ALA 84 HB3 -0.14 0.11 -0.13 -0.04 1.41 1.20 1jv5A1 THR 85 H -0.12 0.52 0.29 -0.55 8.28 8.42 1jv5A1 THR 85 HA -0.01 0.33 1.11 -0.75 4.39 5.07 1jv5A1 THR 85 HB 0.02 0.00 0.14 -0.04 4.32 4.44 1jv5A1 THR 85 HG23 -0.46 -0.01 -0.26 -0.04 1.22 0.45 1jv5A1 TYR 86 H 0.15 0.54 0.34 -0.55 8.29 8.77 1jv5A1 TYR 86 HA 0.16 0.34 1.16 -0.75 4.56 5.47 1jv5A1 TYR 86 HB2 0.11 -0.04 0.09 -0.04 3.06 3.17 1jv5A1 TYR 86 HB3 0.28 0.01 0.01 -0.04 2.98 3.23 1jv5A1 TYR 86 HD2 0.05 0.08 -0.08 -0.04 7.15 7.16 1jv5A1 TYR 86 HE2 0.10 0.03 -0.11 -0.04 6.85 6.82 1jv5A1 PHE 87 H 0.55 0.59 0.34 -0.55 8.34 9.27 1jv5A1 PHE 87 HA 0.24 0.08 0.91 -0.75 4.62 5.09 1jv5A1 PHE 87 HB2 0.28 -0.05 -0.01 -0.04 3.15 3.33 1jv5A1 PHE 87 HB3 0.23 0.08 -0.03 -0.04 3.06 3.31 1jv5A1 PHE 87 HD2 0.10 0.09 -0.23 -0.04 7.28 7.20 1jv5A1 PHE 87 HE2 0.02 0.11 -0.16 -0.04 7.38 7.31 1jv5A1 PHE 87 HZ 0.01 0.01 -0.10 -0.04 7.32 7.20 1jv5A1 CYS 88 H 0.12 0.07 0.18 -0.55 8.50 8.32 1jv5A1 CYS 88 HA -0.49 0.38 1.04 -0.75 4.58 4.75 1jv5A1 CYS 88 HB2 -1.00 0.04 -0.05 -0.04 2.97 1.92 1jv5A1 CYS 88 HB3 -1.67 0.02 -0.11 -0.04 2.97 1.17 1jv5A1 GLN 89 H -0.34 0.58 0.35 -0.55 8.47 8.52 1jv5A1 GLN 89 HA -0.35 0.26 1.03 -0.75 4.36 4.56 1jv5A1 GLN 89 HB2 -0.54 -0.00 -0.21 -0.04 2.15 1.35 1jv5A1 GLN 89 HB3 -0.10 -0.08 -0.03 -0.04 2.02 1.77 1jv5A1 GLN 89 HG2 -0.73 0.17 -0.01 -0.04 2.40 1.79 1jv5A1 GLN 89 HG3 -2.33 -0.03 -0.18 -0.04 2.39 -0.19 1jv5A1 GLN 89 HE21 -0.90 -0.07 -0.20 -0.04 6.97 5.76 1jv5A1 GLN 89 HE22 -0.54 0.25 -0.14 -0.04 7.69 7.21 1jv5A1 GLN 90 H -0.25 0.56 0.33 -0.55 8.47 8.57 1jv5A1 GLN 90 HA -0.19 0.31 1.11 -0.75 4.36 4.84 1jv5A1 GLN 90 HB2 -0.04 -0.04 0.15 -0.04 2.15 2.18 1jv5A1 GLN 90 HB3 -0.11 -0.03 0.04 -0.04 2.02 1.88 1jv5A1 GLN 90 HG2 0.00 0.03 0.04 -0.04 2.40 2.43 1jv5A1 GLN 90 HG3 -0.04 0.09 0.29 -0.04 2.39 2.69 1jv5A1 GLN 90 HE21 0.19 0.54 0.09 -0.04 6.97 7.75 1jv5A1 GLN 90 HE22 0.10 0.02 0.20 -0.04 7.69 7.97 1jv5A1 GLY 91 H -0.08 0.59 0.19 -0.55 8.43 8.59 1jv5A1 GLY 91 HA2 -0.54 0.20 0.84 -0.51 4.01 4.01 1jv5A1 GLY 91 HA3 -0.45 -0.02 0.29 -0.51 4.01 3.32 1jv5A1 ASN 92 H 0.08 0.06 -0.12 -0.55 8.53 8.01 1jv5A1 ASN 92 HA -0.10 0.12 0.61 -0.75 4.76 4.64 1jv5A1 ASN 92 HB2 0.15 0.04 0.18 -0.04 2.88 3.22 1jv5A1 ASN 92 HB3 0.10 -0.01 0.10 -0.04 2.79 2.94 1jv5A1 ASN 92 HD21 0.09 -0.00 -0.05 -0.04 7.03 7.03 1jv5A1 ASN 92 HD22 0.08 0.03 0.01 -0.04 7.74 7.82 1jv5A1 THR 93 H 0.21 0.18 -0.03 -0.55 8.28 8.10 1jv5A1 THR 93 HA 0.03 0.16 0.71 -0.75 4.39 4.54 1jv5A1 THR 93 HB -0.01 0.14 -0.20 -0.04 4.32 4.21 1jv5A1 THR 93 HG23 -0.02 0.00 0.04 -0.04 1.22 1.20 1jv5A1 LEU 94 H -0.27 0.11 0.08 -0.55 8.37 7.75 1jv5A1 LEU 94 HA -0.74 0.02 0.42 -0.75 4.35 3.30 1jv5A1 LEU 94 HB2 -0.36 0.03 0.03 -0.04 1.64 1.29 1jv5A1 LEU 94 HB3 -0.59 -0.02 0.09 -0.04 1.64 1.08 1jv5A1 LEU 94 HG -1.71 0.00 -0.07 -0.04 1.64 -0.17 1jv5A1 LEU 94 HD13 -0.31 -0.01 0.02 -0.04 0.93 0.58 1jv5A1 LEU 94 HD23 -0.44 0.00 0.00 -0.04 0.89 0.41 1jv5A1 PRO 95 HA -0.41 -0.06 0.42 -0.51 4.44 3.87 1jv5A1 PRO 95 HB2 -0.04 0.16 0.01 -0.04 2.28 2.36 1jv5A1 PRO 95 HB3 -0.12 -0.02 0.11 -0.04 2.02 1.95 1jv5A1 PRO 95 HG2 -0.02 0.02 0.05 -0.04 2.03 2.05 1jv5A1 PRO 95 HG3 -0.04 0.03 0.08 -0.04 2.03 2.05 1jv5A1 PRO 95 HD2 -0.06 0.11 0.29 -0.04 3.68 3.98 1jv5A1 PRO 95 HD3 -0.10 0.06 0.20 -0.04 3.65 3.77 1jv5A1 TRP 96 H -0.36 0.02 0.16 -0.55 7.97 7.24 1jv5A1 TRP 96 HA -0.10 0.20 0.54 -0.75 4.62 4.51 1jv5A1 TRP 96 HB2 0.05 -0.04 0.08 -0.04 3.23 3.28 1jv5A1 TRP 96 HB3 -0.18 0.04 0.05 -0.04 3.23 3.10 1jv5A1 TRP 96 HD1 0.02 -0.00 0.01 -0.04 7.22 7.20 1jv5A1 TRP 96 HE1 -0.02 -0.00 -0.02 -0.04 10.20 10.12 1jv5A1 TRP 96 HE3 -0.09 0.22 -0.05 -0.04 7.59 7.63 1jv5A1 TRP 96 HZ2 -0.05 -0.01 -0.06 -0.04 7.44 7.28 1jv5A1 TRP 96 HZ3 -0.11 -0.05 -0.71 -0.04 7.13 6.22 1jv5A1 TRP 96 HH2 -0.11 0.06 -0.17 -0.04 7.19 6.93 1jv5A1 THR 97 H 0.04 0.25 0.37 -0.55 8.28 8.39 1jv5A1 THR 97 HA 0.23 0.15 0.92 -0.75 4.39 4.93 1jv5A1 THR 97 HB 0.08 -0.02 0.11 -0.04 4.32 4.45 1jv5A1 THR 97 HG23 0.07 0.06 -0.16 -0.04 1.22 1.15 1jv5A1 PHE 98 H 0.37 0.20 0.21 -0.55 8.34 8.57 1jv5A1 PHE 98 HA 0.01 0.20 1.18 -0.75 4.62 5.25 1jv5A1 PHE 98 HB2 -0.01 0.02 0.05 -0.04 3.15 3.17 1jv5A1 PHE 98 HB3 0.04 0.05 0.11 -0.04 3.06 3.21 1jv5A1 PHE 98 HD2 -0.04 -0.01 -0.18 -0.04 7.28 7.00 1jv5A1 PHE 98 HE2 -0.31 0.00 -0.18 -0.04 7.38 6.86 1jv5A1 PHE 98 HZ -0.19 -0.01 -0.12 -0.04 7.32 6.95 1jv5A1 GLY 99 H 0.20 0.51 0.35 -0.55 8.43 8.94 1jv5A1 GLY 99 HA2 0.11 0.30 0.61 -0.51 4.01 4.52 1jv5A1 GLY 99 HA3 0.11 -0.12 0.30 -0.51 4.01 3.79 1jv5A1 GLY 100 H 0.12 0.06 0.21 -0.55 8.43 8.27 1jv5A1 GLY 100 HA2 0.19 0.10 0.43 -0.51 4.01 4.21 1jv5A1 GLY 100 HA3 0.12 0.05 0.40 -0.51 4.01 4.06 1jv5A1 GLY 101 H 0.11 -0.14 -0.20 -0.55 8.43 7.66 1jv5A1 GLY 101 HA2 -0.46 0.20 0.43 -0.51 4.01 3.67 1jv5A1 GLY 101 HA3 -0.57 0.15 0.67 -0.51 4.01 3.75 1jv5A1 THR 102 H -0.21 0.34 0.26 -0.55 8.28 8.13 1jv5A1 THR 102 HA 0.00 0.31 0.85 -0.75 4.39 4.80 1jv5A1 THR 102 HB 0.11 -0.10 0.13 -0.04 4.32 4.42 1jv5A1 THR 102 HG23 0.04 -0.04 -0.32 -0.04 1.22 0.86 1jv5A1 LYS 103 H 0.01 0.74 0.23 -0.55 8.42 8.85 1jv5A1 LYS 103 HA 0.03 0.11 0.81 -0.75 4.32 4.52 1jv5A1 LYS 103 HB2 0.01 0.03 0.12 -0.04 1.87 1.99 1jv5A1 LYS 103 HB3 0.02 -0.07 0.26 -0.04 1.79 1.96 1jv5A1 LYS 103 HG2 0.03 0.05 -0.29 -0.04 1.46 1.21 1jv5A1 LYS 103 HG3 0.02 0.00 -0.05 -0.04 1.46 1.40 1jv5A1 LYS 103 HD2 0.02 0.01 -0.02 -0.04 1.69 1.65 1jv5A1 LYS 103 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.57 1jv5A1 LYS 103 HE2 0.02 -0.05 -0.06 -0.04 2.99 2.86 1jv5A1 LYS 103 HE3 0.03 0.06 -0.09 -0.04 2.99 2.94 1jv5A1 LEU 104 H 0.11 0.78 0.45 -0.55 8.37 9.18 1jv5A1 LEU 104 HA 0.05 0.15 0.85 -0.75 4.35 4.64 1jv5A1 LEU 104 HB2 0.27 0.16 0.25 -0.04 1.64 2.28 1jv5A1 LEU 104 HB3 0.13 -0.12 0.08 -0.04 1.64 1.69 1jv5A1 LEU 104 HG 0.02 -0.01 -0.10 -0.04 1.64 1.51 1jv5A1 LEU 104 HD13 -0.02 -0.00 -0.15 -0.04 0.93 0.72 1jv5A1 LEU 104 HD23 0.00 -0.01 -0.14 -0.04 0.89 0.70 1jv5A1 GLU 105 H 0.03 0.59 0.39 -0.55 8.60 9.06 1jv5A1 GLU 105 HA 0.03 0.12 0.86 -0.75 4.29 4.55 1jv5A1 GLU 105 HB2 0.02 0.03 -0.06 -0.04 2.09 2.04 1jv5A1 GLU 105 HB3 0.02 -0.02 0.07 -0.04 1.99 2.02 1jv5A1 GLU 105 HG2 0.03 -0.02 -0.74 -0.04 2.34 1.57 1jv5A1 GLU 105 HG3 0.02 0.18 -0.12 -0.04 2.34 2.38 1jv5A1 ILE 106 H 0.02 0.11 0.17 -0.55 8.25 8.00 1jv5A1 ILE 106 HA 0.01 0.29 0.70 -0.75 4.18 4.42 1jv5A1 ILE 106 HB 0.01 0.01 0.05 -0.04 1.89 1.92 1jv5A1 ILE 106 HG12 0.02 -0.07 0.05 -0.04 1.49 1.44 1jv5A1 ILE 106 HG13 0.01 0.03 0.06 -0.04 1.21 1.27 1jv5A1 ILE 106 HG23 0.00 -0.01 0.11 -0.04 0.93 1.00 1jv5A1 ILE 106 HD13 0.01 0.01 -0.05 -0.04 0.88 0.80 1jv5A1 LYS 107 H -0.00 0.39 0.24 -0.55 8.42 8.49 1jv5A1 LYS 107 HA -0.00 0.00 0.14 -0.75 4.32 3.71 1jv5A1 LYS 107 HB2 0.00 0.47 0.66 -0.04 1.87 2.96 1jv5A1 LYS 107 HB3 0.00 -0.03 0.10 -0.04 1.79 1.83 1jv5A1 LYS 107 HG2 0.00 -0.09 -0.15 -0.04 1.46 1.18 1jv5A1 LYS 107 HG3 0.00 0.06 -0.16 -0.04 1.46 1.32 1jv5A1 LYS 107 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 1jv5A1 LYS 107 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1jv5A1 LYS 107 HE2 0.00 0.01 -0.00 -0.04 2.99 2.95 1jv5A1 LYS 107 HE3 0.00 0.03 0.02 -0.04 2.99 3.00