============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 7 1.000 43.322 -26.690 -6.946 -99.200 -91.000 PHE 46 1.000 46.781 -23.391 -33.602 -99.200 -91.000 TYR 69 0.840 47.016 -13.640 -20.330 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvlA5 GLY 49 HA2 0.00 -0.10 0.19 -0.51 4.01 3.60 2jvlA5 GLY 49 HA3 0.00 -0.03 0.10 -0.51 4.01 3.57 2jvlA5 ALA 50 H 0.00 0.02 0.09 -0.55 8.40 7.97 2jvlA5 ALA 50 HA 0.00 0.21 0.60 -0.75 4.34 4.40 2jvlA5 ALA 50 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 2jvlA5 MET 51 H 0.00 -0.01 0.04 -0.55 8.47 7.96 2jvlA5 MET 51 HA 0.00 -0.03 0.26 -0.75 4.52 4.00 2jvlA5 MET 51 HB2 -0.00 -0.01 0.13 -0.04 2.15 2.23 2jvlA5 MET 51 HB3 0.00 -0.05 -0.06 -0.04 2.03 1.88 2jvlA5 MET 51 HG2 0.00 0.08 -0.57 -0.04 2.63 2.10 2jvlA5 MET 51 HG3 0.00 0.11 0.09 -0.04 2.56 2.72 2jvlA5 MET 51 HE3 -0.00 -0.00 -0.07 -0.04 2.10 1.99 2jvlA5 ASP 52 H 0.01 -0.02 -0.32 -0.55 8.40 7.52 2jvlA5 ASP 52 HA 0.01 0.28 0.95 -0.75 4.63 5.12 2jvlA5 ASP 52 HB2 0.01 0.15 -0.11 -0.04 2.71 2.72 2jvlA5 ASP 52 HB3 0.01 -0.11 0.07 -0.04 2.70 2.63 2jvlA5 PRO 53 HA 0.03 0.06 0.68 -0.51 4.44 4.70 2jvlA5 PRO 53 HB2 0.03 0.08 -0.08 -0.04 2.28 2.27 2jvlA5 PRO 53 HB3 0.02 -0.01 0.03 -0.04 2.02 2.02 2jvlA5 PRO 53 HG2 -0.00 0.04 0.00 -0.04 2.03 2.03 2jvlA5 PRO 53 HG3 0.00 -0.01 -0.07 -0.04 2.03 1.91 2jvlA5 PRO 53 HD2 0.01 0.11 0.18 -0.04 3.68 3.94 2jvlA5 PRO 53 HD3 0.01 0.35 -0.28 -0.04 3.65 3.68 2jvlA5 GLU 54 H 0.05 0.10 0.18 -0.55 8.60 8.38 2jvlA5 GLU 54 HA 0.07 0.22 0.86 -0.75 4.29 4.69 2jvlA5 GLU 54 HB2 0.04 0.01 0.03 -0.04 2.09 2.13 2jvlA5 GLU 54 HB3 0.03 0.04 -0.01 -0.04 1.99 2.01 2jvlA5 GLU 54 HG2 0.04 -0.03 0.11 -0.04 2.34 2.41 2jvlA5 GLU 54 HG3 0.04 -0.01 -0.13 -0.04 2.34 2.19 2jvlA5 PHE 55 H 0.13 0.26 0.15 -0.55 8.34 8.34 2jvlA5 PHE 55 HA 0.00 0.10 0.75 -0.75 4.62 4.72 2jvlA5 PHE 55 HB2 0.00 0.05 -0.23 -0.04 3.15 2.93 2jvlA5 PHE 55 HB3 0.00 0.00 0.03 -0.04 3.06 3.05 2jvlA5 PHE 55 HD2 0.00 0.02 -0.02 -0.04 7.28 7.25 2jvlA5 PHE 55 HE2 0.00 -0.05 -0.02 -0.04 7.38 7.27 2jvlA5 PHE 55 HZ 0.00 -0.06 0.00 -0.04 7.32 7.23 2jvlA5 ALA 56 H -0.56 0.22 0.18 -0.55 8.40 7.70 2jvlA5 ALA 56 HA -0.17 0.21 0.83 -0.75 4.34 4.45 2jvlA5 ALA 56 HB3 -0.12 0.01 0.00 -0.04 1.41 1.27 2jvlA5 GLY 57 H -0.14 0.29 0.21 -0.55 8.43 8.24 2jvlA5 GLY 57 HA2 -0.18 0.13 0.55 -0.51 4.01 4.00 2jvlA5 GLY 57 HA3 -0.15 0.01 0.32 -0.51 4.01 3.67 2jvlA5 GLY 58 H -0.05 0.21 0.16 -0.55 8.43 8.20 2jvlA5 GLY 58 HA2 -0.02 0.08 0.42 -0.51 4.01 3.97 2jvlA5 GLY 58 HA3 -0.03 0.11 0.38 -0.51 4.01 3.96 2jvlA5 THR 59 H -0.01 0.31 0.14 -0.55 8.28 8.18 2jvlA5 THR 59 HA -0.00 0.10 0.93 -0.75 4.39 4.67 2jvlA5 THR 59 HB 0.01 -0.01 -0.07 -0.04 4.32 4.21 2jvlA5 THR 59 HG23 0.01 0.02 0.03 -0.04 1.22 1.25 2jvlA5 GLU 60 H -0.00 0.07 0.14 -0.55 8.60 8.27 2jvlA5 GLU 60 HA -0.00 0.22 0.78 -0.75 4.29 4.53 2jvlA5 GLU 60 HB2 -0.00 -0.04 0.08 -0.04 2.09 2.08 2jvlA5 GLU 60 HB3 -0.00 0.04 -0.05 -0.04 1.99 1.93 2jvlA5 GLU 60 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.27 2jvlA5 GLU 60 HG3 -0.00 0.06 0.03 -0.04 2.34 2.38 2jvlA5 GLY 61 H 0.00 -0.08 0.05 -0.55 8.43 7.85 2jvlA5 GLY 61 HA2 0.01 -0.06 0.40 -0.51 4.01 3.85 2jvlA5 GLY 61 HA3 0.01 0.27 0.76 -0.51 4.01 4.54 2jvlA5 GLN 62 H 0.00 0.09 0.19 -0.55 8.47 8.20 2jvlA5 GLN 62 HA -0.00 0.26 0.87 -0.75 4.36 4.73 2jvlA5 GLN 62 HB2 -0.00 0.04 0.09 -0.04 2.15 2.24 2jvlA5 GLN 62 HB3 -0.00 -0.00 0.02 -0.04 2.02 2.00 2jvlA5 GLN 62 HG2 0.00 -0.07 0.08 -0.04 2.40 2.37 2jvlA5 GLN 62 HG3 -0.00 0.04 0.00 -0.04 2.39 2.39 2jvlA5 GLN 62 HE21 0.00 -0.03 0.01 -0.04 6.97 6.91 2jvlA5 GLN 62 HE22 -0.00 0.02 0.00 -0.04 7.69 7.67 2jvlA5 ARG 63 H -0.00 0.05 0.11 -0.55 8.46 8.07 2jvlA5 ARG 63 HA -0.00 0.15 0.60 -0.75 4.34 4.33 2jvlA5 ARG 63 HB2 -0.00 0.10 -0.25 -0.04 1.90 1.70 2jvlA5 ARG 63 HB3 -0.01 -0.05 -0.07 -0.04 1.80 1.63 2jvlA5 ARG 63 HG2 -0.01 0.04 -0.22 -0.04 1.67 1.43 2jvlA5 ARG 63 HG3 -0.01 0.02 0.08 -0.04 1.67 1.72 2jvlA5 ARG 63 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.15 2jvlA5 ARG 63 HD3 -0.01 -0.04 -0.09 -0.04 3.22 3.04 2jvlA5 LEU 64 H -0.01 0.23 0.11 -0.55 8.37 8.15 2jvlA5 LEU 64 HA -0.01 0.19 0.95 -0.75 4.35 4.72 2jvlA5 LEU 64 HB2 -0.00 -0.01 -0.11 -0.04 1.64 1.48 2jvlA5 LEU 64 HB3 -0.01 0.01 -0.03 -0.04 1.64 1.57 2jvlA5 LEU 64 HG -0.01 0.19 -0.04 -0.04 1.64 1.73 2jvlA5 LEU 64 HD13 0.01 -0.01 0.06 -0.04 0.93 0.95 2jvlA5 LEU 64 HD23 0.01 -0.04 -0.09 -0.04 0.89 0.73 2jvlA5 THR 65 H -0.04 0.15 0.08 -0.55 8.28 7.91 2jvlA5 THR 65 HA -0.03 0.09 0.53 -0.75 4.39 4.21 2jvlA5 THR 65 HB -0.10 0.03 0.07 -0.04 4.32 4.28 2jvlA5 THR 65 HG23 -0.06 0.06 -0.13 -0.04 1.22 1.04 2jvlA5 LYS 66 H -0.03 0.18 0.15 -0.55 8.42 8.18 2jvlA5 LYS 66 HA -0.02 0.15 0.83 -0.75 4.32 4.54 2jvlA5 LYS 66 HB2 -0.01 0.05 0.00 -0.04 1.87 1.86 2jvlA5 LYS 66 HB3 -0.01 -0.04 0.10 -0.04 1.79 1.80 2jvlA5 LYS 66 HG2 -0.01 -0.03 -0.10 -0.04 1.46 1.28 2jvlA5 LYS 66 HG3 -0.01 0.03 -0.49 -0.04 1.46 0.95 2jvlA5 LYS 66 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 2jvlA5 LYS 66 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2jvlA5 LYS 66 HE2 -0.00 -0.04 -0.06 -0.04 2.99 2.84 2jvlA5 LYS 66 HE3 -0.01 0.05 -0.05 -0.04 2.99 2.94 2jvlA5 VAL 67 H -0.01 0.07 0.11 -0.55 8.24 7.86 2jvlA5 VAL 67 HA -0.01 0.06 0.41 -0.75 4.13 3.84 2jvlA5 VAL 67 HB -0.01 0.02 -0.02 -0.04 2.12 2.07 2jvlA5 VAL 67 HG13 -0.00 0.01 0.04 -0.04 0.97 0.97 2jvlA5 VAL 67 HG23 -0.00 -0.01 0.08 -0.04 0.95 0.97 2jvlA5 ASP 68 H -0.01 0.25 0.23 -0.55 8.40 8.32 2jvlA5 ASP 68 HA -0.01 0.03 0.50 -0.75 4.63 4.40 2jvlA5 ASP 68 HB2 -0.01 0.10 -0.26 -0.04 2.71 2.50 2jvlA5 ASP 68 HB3 -0.01 0.00 -0.07 -0.04 2.70 2.58 2jvlA5 ARG 69 H -0.01 0.12 0.12 -0.55 8.46 8.14 2jvlA5 ARG 69 HA -0.01 0.06 0.59 -0.75 4.34 4.24 2jvlA5 ARG 69 HB2 -0.00 -0.04 -0.03 -0.04 1.90 1.79 2jvlA5 ARG 69 HB3 -0.00 0.00 0.06 -0.04 1.80 1.82 2jvlA5 ARG 69 HG2 -0.00 0.01 0.01 -0.04 1.67 1.64 2jvlA5 ARG 69 HG3 -0.01 -0.03 0.12 -0.04 1.67 1.71 2jvlA5 ARG 69 HD2 -0.00 0.09 -0.57 -0.04 3.22 2.70 2jvlA5 ARG 69 HD3 -0.00 -0.04 -0.14 -0.04 3.22 3.00 2jvlA5 SER 70 H -0.01 0.07 0.14 -0.55 8.46 8.11 2jvlA5 SER 70 HA -0.01 0.16 0.45 -0.75 4.49 4.33 2jvlA5 SER 70 HB2 -0.00 -0.20 0.23 -0.04 3.95 3.94 2jvlA5 SER 70 HB3 -0.01 0.09 0.07 -0.04 3.93 4.05 2jvlA5 ASP 71 H -0.00 0.05 0.08 -0.55 8.40 7.98 2jvlA5 ASP 71 HA -0.00 -0.02 0.30 -0.75 4.63 4.15 2jvlA5 ASP 71 HB2 -0.00 -0.08 -0.27 -0.04 2.71 2.32 2jvlA5 ASP 71 HB3 -0.00 0.16 0.19 -0.04 2.70 3.01 2jvlA5 ASP 72 H -0.00 0.11 -0.16 -0.55 8.40 7.79 2jvlA5 ASP 72 HA -0.00 0.01 0.49 -0.75 4.63 4.37 2jvlA5 ASP 72 HB2 -0.00 0.26 -0.32 -0.04 2.71 2.60 2jvlA5 ASP 72 HB3 -0.00 0.04 -0.08 -0.04 2.70 2.61 2jvlA5 ILE 73 H -0.00 0.17 0.11 -0.55 8.25 7.98 2jvlA5 ILE 73 HA -0.00 0.12 0.54 -0.75 4.18 4.08 2jvlA5 ILE 73 HB -0.00 0.02 0.05 -0.04 1.89 1.91 2jvlA5 ILE 73 HG12 -0.00 -0.03 0.05 -0.04 1.49 1.46 2jvlA5 ILE 73 HG13 -0.00 0.04 0.02 -0.04 1.21 1.23 2jvlA5 ILE 73 HG23 0.00 0.01 0.05 -0.04 0.93 0.95 2jvlA5 ILE 73 HD13 -0.00 -0.00 -0.09 -0.04 0.88 0.74 2jvlA5 ILE 74 H -0.00 -0.00 -0.18 -0.55 8.25 7.52 2jvlA5 ILE 74 HA -0.00 0.10 0.60 -0.75 4.18 4.12 2jvlA5 ILE 74 HB -0.00 -0.00 0.07 -0.04 1.89 1.92 2jvlA5 ILE 74 HG12 -0.00 0.05 -0.04 -0.04 1.49 1.46 2jvlA5 ILE 74 HG13 -0.00 -0.13 0.02 -0.04 1.21 1.06 2jvlA5 ILE 74 HG23 -0.00 0.02 -0.17 -0.04 0.93 0.74 2jvlA5 ILE 74 HD13 -0.00 0.01 -0.00 -0.04 0.88 0.85 2jvlA5 LYS 75 H -0.00 0.16 0.18 -0.55 8.42 8.21 2jvlA5 LYS 75 HA -0.00 0.16 0.69 -0.75 4.32 4.41 2jvlA5 LYS 75 HB2 -0.00 0.01 0.05 -0.04 1.87 1.88 2jvlA5 LYS 75 HB3 -0.00 -0.00 0.06 -0.04 1.79 1.81 2jvlA5 LYS 75 HG2 0.00 0.01 0.18 -0.04 1.46 1.61 2jvlA5 LYS 75 HG3 0.00 0.02 0.22 -0.04 1.46 1.65 2jvlA5 LYS 75 HD2 0.00 0.03 0.03 -0.04 1.69 1.71 2jvlA5 LYS 75 HD3 0.00 -0.05 0.06 -0.04 1.68 1.66 2jvlA5 LYS 75 HE2 0.00 0.01 0.07 -0.04 2.99 3.03 2jvlA5 LYS 75 HE3 0.00 -0.01 0.04 -0.04 2.99 2.99 2jvlA5 PRO 76 HA -0.00 0.15 0.52 -0.51 4.44 4.60 2jvlA5 PRO 76 HB2 -0.01 -0.22 0.17 -0.04 2.28 2.19 2jvlA5 PRO 76 HB3 -0.00 0.07 0.04 -0.04 2.02 2.09 2jvlA5 PRO 76 HG2 -0.01 -0.01 -0.14 -0.04 2.03 1.83 2jvlA5 PRO 76 HG3 -0.01 0.09 0.01 -0.04 2.03 2.08 2jvlA5 PRO 76 HD2 -0.01 0.02 0.09 -0.04 3.68 3.74 2jvlA5 PRO 76 HD3 -0.01 0.44 0.26 -0.04 3.65 4.30 2jvlA5 LYS 77 H -0.01 0.13 0.06 -0.55 8.42 8.05 2jvlA5 LYS 77 HA 0.00 0.20 0.64 -0.75 4.32 4.41 2jvlA5 LYS 77 HB2 -0.00 -0.03 0.20 -0.04 1.87 1.99 2jvlA5 LYS 77 HB3 -0.00 -0.02 0.18 -0.04 1.79 1.90 2jvlA5 LYS 77 HG2 0.00 0.03 -0.00 -0.04 1.46 1.45 2jvlA5 LYS 77 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 2jvlA5 LYS 77 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 2jvlA5 LYS 77 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.61 2jvlA5 LYS 77 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 2jvlA5 LYS 77 HE3 0.01 0.04 0.00 -0.04 2.99 3.01 2jvlA5 THR 78 H -0.00 0.62 -0.03 -0.55 8.28 8.32 2jvlA5 THR 78 HA -0.03 0.03 0.92 -0.75 4.39 4.55 2jvlA5 THR 78 HB -0.01 0.04 0.15 -0.04 4.32 4.46 2jvlA5 THR 78 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.04 2jvlA5 VAL 79 H -0.03 0.11 0.08 -0.55 8.24 7.85 2jvlA5 VAL 79 HA 0.04 0.17 0.58 -0.75 4.13 4.17 2jvlA5 VAL 79 HB 0.15 0.03 -0.04 -0.04 2.12 2.23 2jvlA5 VAL 79 HG13 -0.11 -0.03 -0.14 -0.04 0.97 0.66 2jvlA5 VAL 79 HG23 0.08 -0.01 -0.34 -0.04 0.95 0.64 2jvlA5 GLY 80 H 0.01 0.37 0.00 -0.55 8.43 8.27 2jvlA5 GLY 80 HA2 0.01 0.02 0.38 -0.51 4.01 3.91 2jvlA5 GLY 80 HA3 0.02 0.23 0.86 -0.51 4.01 4.60 2jvlA5 LYS 81 H 0.01 0.19 0.20 -0.55 8.42 8.27 2jvlA5 LYS 81 HA 0.01 0.24 0.54 -0.75 4.32 4.36 2jvlA5 LYS 81 HB2 0.01 -0.07 0.23 -0.04 1.87 1.99 2jvlA5 LYS 81 HB3 0.01 0.08 0.09 -0.04 1.79 1.92 2jvlA5 LYS 81 HG2 0.00 0.08 0.10 -0.04 1.46 1.61 2jvlA5 LYS 81 HG3 0.00 -0.06 0.15 -0.04 1.46 1.51 2jvlA5 LYS 81 HD2 0.00 -0.02 0.10 -0.04 1.69 1.73 2jvlA5 LYS 81 HD3 0.00 0.02 0.06 -0.04 1.68 1.72 2jvlA5 LYS 81 HE2 -0.00 -0.00 0.04 -0.04 2.99 2.99 2jvlA5 LYS 81 HE3 0.00 -0.00 0.05 -0.04 2.99 2.99 2jvlA5 GLU 82 H 0.01 0.13 0.07 -0.55 8.60 8.27 2jvlA5 GLU 82 HA 0.01 0.13 0.45 -0.75 4.29 4.13 2jvlA5 GLU 82 HB2 0.01 0.07 0.07 -0.04 2.09 2.20 2jvlA5 GLU 82 HB3 0.01 0.01 0.11 -0.04 1.99 2.09 2jvlA5 GLU 82 HG2 0.02 0.07 -0.26 -0.04 2.34 2.13 2jvlA5 GLU 82 HG3 0.01 0.09 -0.03 -0.04 2.34 2.37 2jvlA5 VAL 83 H 0.02 -0.06 -0.63 -0.55 8.24 7.02 2jvlA5 VAL 83 HA 0.03 0.08 0.33 -0.75 4.13 3.82 2jvlA5 VAL 83 HB 0.04 0.05 -0.18 -0.04 2.12 1.98 2jvlA5 VAL 83 HG13 0.06 0.01 -0.25 -0.04 0.97 0.75 2jvlA5 VAL 83 HG23 0.03 0.06 0.09 -0.04 0.95 1.08 2jvlA5 GLY 84 H 0.04 0.55 -0.20 -0.55 8.43 8.27 2jvlA5 GLY 84 HA2 0.08 0.01 0.33 -0.51 4.01 3.92 2jvlA5 GLY 84 HA3 0.04 0.15 0.11 -0.51 4.01 3.80 2jvlA5 LYS 85 H 0.03 0.33 -0.30 -0.55 8.42 7.92 2jvlA5 LYS 85 HA 0.02 0.05 0.43 -0.75 4.32 4.08 2jvlA5 LYS 85 HB2 0.02 0.05 0.13 -0.04 1.87 2.02 2jvlA5 LYS 85 HB3 0.02 0.13 0.16 -0.04 1.79 2.06 2jvlA5 LYS 85 HG2 0.01 0.00 -0.15 -0.04 1.46 1.29 2jvlA5 LYS 85 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 2jvlA5 LYS 85 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 2jvlA5 LYS 85 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2jvlA5 LYS 85 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 2jvlA5 LYS 85 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 2jvlA5 ALA 86 H 0.02 0.57 -0.18 -0.55 8.40 8.26 2jvlA5 ALA 86 HA 0.02 0.02 0.36 -0.75 4.34 3.98 2jvlA5 ALA 86 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 2jvlA5 ILE 87 H 0.03 0.42 -0.46 -0.55 8.25 7.69 2jvlA5 ILE 87 HA 0.01 0.02 0.34 -0.75 4.18 3.80 2jvlA5 ILE 87 HB 0.06 0.23 0.13 -0.04 1.89 2.27 2jvlA5 ILE 87 HG12 0.01 -0.05 -0.10 -0.04 1.49 1.31 2jvlA5 ILE 87 HG13 0.06 0.26 -0.13 -0.04 1.21 1.35 2jvlA5 ILE 87 HG23 0.03 -0.04 -0.29 -0.04 0.93 0.59 2jvlA5 ILE 87 HD13 0.10 -0.02 -0.20 -0.04 0.88 0.73 2jvlA5 GLU 88 H 0.03 0.53 -0.17 -0.55 8.60 8.45 2jvlA5 GLU 88 HA 0.02 0.01 0.33 -0.75 4.29 3.89 2jvlA5 GLU 88 HB2 0.02 -0.06 0.10 -0.04 2.09 2.12 2jvlA5 GLU 88 HB3 0.02 0.18 0.23 -0.04 1.99 2.38 2jvlA5 GLU 88 HG2 0.02 0.04 -0.17 -0.04 2.34 2.19 2jvlA5 GLU 88 HG3 0.02 -0.07 -0.11 -0.04 2.34 2.14 2jvlA5 GLN 89 H 0.02 0.59 -0.02 -0.55 8.47 8.52 2jvlA5 GLN 89 HA 0.02 -0.00 0.35 -0.75 4.36 3.97 2jvlA5 GLN 89 HB2 0.02 0.06 0.09 -0.04 2.15 2.27 2jvlA5 GLN 89 HB3 0.02 -0.01 0.04 -0.04 2.02 2.03 2jvlA5 GLN 89 HG2 0.02 0.42 0.09 -0.04 2.40 2.89 2jvlA5 GLN 89 HG3 0.02 -0.05 -0.03 -0.04 2.39 2.29 2jvlA5 GLN 89 HE21 0.02 0.04 0.04 -0.04 6.97 7.03 2jvlA5 GLN 89 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.61 2jvlA5 GLY 90 H 0.03 0.55 -0.43 -0.55 8.43 8.04 2jvlA5 GLY 90 HA2 0.05 0.06 0.34 -0.51 4.01 3.95 2jvlA5 GLY 90 HA3 0.04 0.08 0.26 -0.51 4.01 3.88 2jvlA5 ARG 91 H 0.03 0.42 -0.29 -0.55 8.46 8.07 2jvlA5 ARG 91 HA 0.05 0.11 0.49 -0.75 4.34 4.24 2jvlA5 ARG 91 HB2 0.00 0.03 0.03 -0.04 1.90 1.92 2jvlA5 ARG 91 HB3 -0.05 -0.08 0.04 -0.04 1.80 1.67 2jvlA5 ARG 91 HG2 0.00 0.55 0.19 -0.04 1.67 2.37 2jvlA5 ARG 91 HG3 -0.02 -0.15 -0.05 -0.04 1.67 1.40 2jvlA5 ARG 91 HD2 -0.06 -0.09 -0.07 -0.04 3.22 2.95 2jvlA5 ARG 91 HD3 -0.01 -0.01 -0.18 -0.04 3.22 2.98 2jvlA5 GLN 92 H 0.05 0.44 -0.17 -0.55 8.47 8.24 2jvlA5 GLN 92 HA 0.05 -0.06 0.67 -0.75 4.36 4.26 2jvlA5 GLN 92 HB2 0.03 0.12 0.12 -0.04 2.15 2.38 2jvlA5 GLN 92 HB3 0.03 -0.02 0.16 -0.04 2.02 2.15 2jvlA5 GLN 92 HG2 0.02 -0.08 0.01 -0.04 2.40 2.31 2jvlA5 GLN 92 HG3 0.02 0.37 0.06 -0.04 2.39 2.80 2jvlA5 GLN 92 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 2jvlA5 GLN 92 HE22 0.01 -0.04 -0.04 -0.04 7.69 7.59 2jvlA5 LYS 93 H 0.09 0.28 -0.52 -0.55 8.42 7.71 2jvlA5 LYS 93 HA 0.04 0.07 0.58 -0.75 4.32 4.25 2jvlA5 LYS 93 HB2 0.05 0.14 0.13 -0.04 1.87 2.15 2jvlA5 LYS 93 HB3 0.01 -0.03 0.20 -0.04 1.79 1.92 2jvlA5 LYS 93 HG2 0.02 -0.08 0.02 -0.04 1.46 1.37 2jvlA5 LYS 93 HG3 0.03 0.21 0.02 -0.04 1.46 1.68 2jvlA5 LYS 93 HD2 0.01 -0.10 -0.05 -0.04 1.69 1.52 2jvlA5 LYS 93 HD3 0.02 0.03 -0.06 -0.04 1.68 1.63 2jvlA5 LYS 93 HE2 -0.00 0.05 0.04 -0.04 2.99 3.04 2jvlA5 LYS 93 HE3 -0.00 -0.07 0.02 -0.04 2.99 2.90 2jvlA5 PHE 94 H 0.19 0.12 -0.99 -0.55 8.34 7.11 2jvlA5 PHE 94 HA -0.00 0.22 0.69 -0.75 4.62 4.77 2jvlA5 PHE 94 HB2 -0.00 0.15 0.02 -0.04 3.15 3.27 2jvlA5 PHE 94 HB3 -0.00 -0.08 -0.21 -0.04 3.06 2.72 2jvlA5 PHE 94 HD2 -0.01 0.04 -0.05 -0.04 7.28 7.22 2jvlA5 PHE 94 HE2 -0.01 0.01 -0.14 -0.04 7.38 7.20 2jvlA5 PHE 94 HZ -0.01 0.08 0.02 -0.04 7.32 7.37 2jvlA5 GLU 95 H 0.09 0.25 -0.43 -0.55 8.60 7.96 2jvlA5 GLU 95 HA 0.04 0.09 0.33 -0.75 4.29 3.99 2jvlA5 GLU 95 HB2 -0.00 0.13 0.06 -0.04 2.09 2.23 2jvlA5 GLU 95 HB3 0.01 -0.06 0.00 -0.04 1.99 1.89 2jvlA5 GLU 95 HG2 -0.02 0.07 -0.54 -0.04 2.34 1.80 2jvlA5 GLU 95 HG3 -0.03 -0.03 -0.13 -0.04 2.34 2.12 2jvlA5 PRO 96 HA 0.03 0.07 0.37 -0.51 4.44 4.40 2jvlA5 PRO 96 HB2 0.02 0.04 -0.01 -0.04 2.28 2.29 2jvlA5 PRO 96 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 2jvlA5 PRO 96 HG2 0.03 0.02 0.14 -0.04 2.03 2.18 2jvlA5 PRO 96 HG3 0.02 0.01 0.10 -0.04 2.03 2.12 2jvlA5 PRO 96 HD2 0.05 0.12 0.20 -0.04 3.68 4.02 2jvlA5 PRO 96 HD3 0.03 0.09 0.22 -0.04 3.65 3.94 2jvlA5 THR 97 H 0.05 0.25 -0.06 -0.55 8.28 7.98 2jvlA5 THR 97 HA 0.08 0.11 0.59 -0.75 4.39 4.41 2jvlA5 THR 97 HB 0.02 -0.11 -0.11 -0.04 4.32 4.08 2jvlA5 THR 97 HG23 0.01 -0.01 -0.26 -0.04 1.22 0.92 2jvlA5 MET 98 H 0.03 0.76 0.19 -0.55 8.47 8.91 2jvlA5 MET 98 HA -0.10 0.02 0.54 -0.75 4.52 4.23 2jvlA5 MET 98 HB2 -0.48 0.09 0.11 -0.04 2.15 1.82 2jvlA5 MET 98 HB3 -0.18 -0.01 0.13 -0.04 2.03 1.94 2jvlA5 MET 98 HG2 -0.45 0.06 -0.04 -0.04 2.63 2.16 2jvlA5 MET 98 HG3 -0.19 0.04 -0.19 -0.04 2.56 2.18 2jvlA5 MET 98 HE3 -0.50 0.03 -0.02 -0.04 2.10 1.56 2jvlA5 THR 99 H -0.07 0.14 0.18 -0.55 8.28 7.98 2jvlA5 THR 99 HA -0.03 0.14 0.46 -0.75 4.39 4.20 2jvlA5 THR 99 HB -0.03 -0.30 0.02 -0.04 4.32 3.97 2jvlA5 THR 99 HG23 -0.02 0.04 0.07 -0.04 1.22 1.27 2jvlA5 GLN 100 H -0.02 0.21 0.19 -0.55 8.47 8.30 2jvlA5 GLN 100 HA -0.03 0.20 0.44 -0.75 4.36 4.21 2jvlA5 GLN 100 HB2 -0.01 -0.04 0.14 -0.04 2.15 2.20 2jvlA5 GLN 100 HB3 -0.00 0.02 0.07 -0.04 2.02 2.06 2jvlA5 GLN 100 HG2 -0.00 0.08 -0.05 -0.04 2.40 2.38 2jvlA5 GLN 100 HG3 -0.01 0.05 0.06 -0.04 2.39 2.45 2jvlA5 GLN 100 HE21 0.01 0.07 -0.07 -0.04 6.97 6.94 2jvlA5 GLN 100 HE22 0.01 0.02 0.00 -0.04 7.69 7.69 2jvlA5 ALA 101 H -0.02 0.12 -0.04 -0.55 8.40 7.92 2jvlA5 ALA 101 HA -0.01 0.03 0.38 -0.75 4.34 3.98 2jvlA5 ALA 101 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 2jvlA5 GLU 102 H -0.04 0.04 -0.44 -0.55 8.60 7.61 2jvlA5 GLU 102 HA -0.04 0.12 0.49 -0.75 4.29 4.11 2jvlA5 GLU 102 HB2 -0.07 0.09 0.07 -0.04 2.09 2.13 2jvlA5 GLU 102 HB3 -0.07 0.09 0.01 -0.04 1.99 1.98 2jvlA5 GLU 102 HG2 -0.03 -0.15 0.00 -0.04 2.34 2.12 2jvlA5 GLU 102 HG3 -0.04 0.07 0.03 -0.04 2.34 2.36 2jvlA5 LEU 103 H -0.07 0.39 -0.20 -0.55 8.37 7.95 2jvlA5 LEU 103 HA -0.10 0.12 0.36 -0.75 4.35 3.98 2jvlA5 LEU 103 HB2 -0.08 0.18 0.09 -0.04 1.64 1.78 2jvlA5 LEU 103 HB3 -0.06 -0.03 0.02 -0.04 1.64 1.53 2jvlA5 LEU 103 HG -0.08 -0.00 -0.07 -0.04 1.64 1.45 2jvlA5 LEU 103 HD13 -0.10 -0.01 -0.08 -0.04 0.93 0.70 2jvlA5 LEU 103 HD23 -0.15 0.02 -0.04 -0.04 0.89 0.68 2jvlA5 GLY 104 H -0.04 0.54 -0.29 -0.55 8.43 8.09 2jvlA5 GLY 104 HA2 -0.03 -0.00 0.27 -0.51 4.01 3.75 2jvlA5 GLY 104 HA3 -0.01 0.04 -0.03 -0.51 4.01 3.50 2jvlA5 LYS 105 H -0.03 0.30 -0.38 -0.55 8.42 7.76 2jvlA5 LYS 105 HA -0.02 0.06 0.42 -0.75 4.32 4.03 2jvlA5 LYS 105 HB2 -0.02 0.03 0.16 -0.04 1.87 2.00 2jvlA5 LYS 105 HB3 -0.03 0.09 0.18 -0.04 1.79 1.99 2jvlA5 LYS 105 HG2 -0.02 0.04 -0.13 -0.04 1.46 1.31 2jvlA5 LYS 105 HG3 -0.01 -0.02 0.08 -0.04 1.46 1.46 2jvlA5 LYS 105 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 2jvlA5 LYS 105 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.59 2jvlA5 LYS 105 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2jvlA5 LYS 105 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2jvlA5 GLU 106 H -0.04 0.50 -0.25 -0.55 8.60 8.27 2jvlA5 GLU 106 HA -0.03 0.07 0.49 -0.75 4.29 4.07 2jvlA5 GLU 106 HB2 -0.04 -0.02 0.11 -0.04 2.09 2.10 2jvlA5 GLU 106 HB3 -0.05 -0.01 0.08 -0.04 1.99 1.97 2jvlA5 GLU 106 HG2 -0.07 0.13 0.17 -0.04 2.34 2.53 2jvlA5 GLU 106 HG3 -0.06 0.00 -0.21 -0.04 2.34 2.04 2jvlA5 ILE 107 H -0.04 0.21 -0.46 -0.55 8.25 7.41 2jvlA5 ILE 107 HA -0.03 0.21 0.89 -0.75 4.18 4.50 2jvlA5 ILE 107 HB -0.05 -0.09 0.07 -0.04 1.89 1.78 2jvlA5 ILE 107 HG12 -0.05 0.37 0.15 -0.04 1.49 1.91 2jvlA5 ILE 107 HG13 -0.03 -0.06 -0.16 -0.04 1.21 0.92 2jvlA5 ILE 107 HG23 -0.07 -0.01 -0.18 -0.04 0.93 0.63 2jvlA5 ILE 107 HD13 -0.10 -0.06 -0.14 -0.04 0.88 0.54 2jvlA5 GLY 108 H -0.02 0.25 -0.13 -0.55 8.43 7.98 2jvlA5 GLY 108 HA2 -0.01 0.04 0.33 -0.51 4.01 3.86 2jvlA5 GLY 108 HA3 -0.01 0.08 0.63 -0.51 4.01 4.21 2jvlA5 GLU 109 H -0.01 0.71 0.17 -0.55 8.60 8.93 2jvlA5 GLU 109 HA 0.02 0.21 0.84 -0.75 4.29 4.60 2jvlA5 GLU 109 HB2 0.01 0.03 -0.00 -0.04 2.09 2.09 2jvlA5 GLU 109 HB3 0.04 -0.27 0.19 -0.04 1.99 1.91 2jvlA5 GLU 109 HG2 0.02 0.13 -0.45 -0.04 2.34 2.01 2jvlA5 GLU 109 HG3 0.07 -0.04 -0.08 -0.04 2.34 2.25 2jvlA5 THR 110 H 0.03 0.08 0.15 -0.55 8.28 7.99 2jvlA5 THR 110 HA 0.00 0.34 0.89 -0.75 4.39 4.87 2jvlA5 THR 110 HB 0.01 -0.18 0.17 -0.04 4.32 4.28 2jvlA5 THR 110 HG23 0.01 0.06 -0.06 -0.04 1.22 1.19 2jvlA5 ALA 111 H 0.01 0.23 0.15 -0.55 8.40 8.24 2jvlA5 ALA 111 HA 0.00 0.17 0.29 -0.75 4.34 4.04 2jvlA5 ALA 111 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 2jvlA5 ALA 112 H 0.01 0.11 -0.08 -0.55 8.40 7.89 2jvlA5 ALA 112 HA 0.02 0.10 0.35 -0.75 4.34 4.05 2jvlA5 ALA 112 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 2jvlA5 THR 113 H 0.04 0.02 -0.43 -0.55 8.28 7.37 2jvlA5 THR 113 HA 0.07 0.12 0.37 -0.75 4.39 4.19 2jvlA5 THR 113 HB 0.10 0.13 0.08 -0.04 4.32 4.58 2jvlA5 THR 113 HG23 0.24 0.03 0.00 -0.04 1.22 1.45 2jvlA5 VAL 114 H 0.07 0.31 -0.19 -0.55 8.24 7.87 2jvlA5 VAL 114 HA 0.10 0.07 0.33 -0.75 4.13 3.88 2jvlA5 VAL 114 HB 0.02 0.02 0.13 -0.04 2.12 2.25 2jvlA5 VAL 114 HG13 -0.02 0.00 -0.08 -0.04 0.97 0.83 2jvlA5 VAL 114 HG23 -0.02 0.06 -0.03 -0.04 0.95 0.92 2jvlA5 ALA 115 H 0.04 0.52 -0.10 -0.55 8.40 8.31 2jvlA5 ALA 115 HA 0.03 0.05 0.39 -0.75 4.34 4.06 2jvlA5 ALA 115 HB3 0.02 -0.00 0.06 -0.04 1.41 1.44 2jvlA5 SER 116 H 0.05 0.58 -0.26 -0.55 8.46 8.27 2jvlA5 SER 116 HA 0.00 0.04 0.55 -0.75 4.49 4.32 2jvlA5 SER 116 HB2 -0.01 0.06 0.14 -0.04 3.95 4.10 2jvlA5 SER 116 HB3 -0.05 -0.01 -0.02 -0.04 3.93 3.81 2jvlA5 TYR 117 H 0.16 0.41 -0.29 -0.55 8.29 8.03 2jvlA5 TYR 117 HA 0.00 -0.09 0.23 -0.75 4.56 3.95 2jvlA5 TYR 117 HB2 -0.00 0.16 0.18 -0.04 3.06 3.36 2jvlA5 TYR 117 HB3 0.00 -0.00 -0.11 -0.04 2.98 2.82 2jvlA5 TYR 117 HD2 0.00 0.08 -0.17 -0.04 7.15 7.02 2jvlA5 TYR 117 HE2 0.00 -0.03 -0.10 -0.04 6.85 6.68 2jvlA5 GLU 118 H 0.11 0.38 -0.27 -0.55 8.60 8.27 2jvlA5 GLU 118 HA 0.07 0.15 0.42 -0.75 4.29 4.17 2jvlA5 GLU 118 HB2 0.03 -0.02 -0.02 -0.04 2.09 2.04 2jvlA5 GLU 118 HB3 0.04 -0.03 0.07 -0.04 1.99 2.03 2jvlA5 GLU 118 HG2 0.05 0.07 0.09 -0.04 2.34 2.51 2jvlA5 GLU 118 HG3 0.04 0.17 -0.01 -0.04 2.34 2.50 2jvlA5 ARG 119 H 0.03 0.31 -0.72 -0.55 8.46 7.52 2jvlA5 ARG 119 HA 0.01 0.06 0.44 -0.75 4.34 4.09 2jvlA5 ARG 119 HB2 -0.00 -0.04 0.08 -0.04 1.90 1.90 2jvlA5 ARG 119 HB3 -0.02 0.33 0.11 -0.04 1.80 2.18 2jvlA5 ARG 119 HG2 -0.02 -0.04 -0.20 -0.04 1.67 1.37 2jvlA5 ARG 119 HG3 -0.01 -0.04 0.10 -0.04 1.67 1.68 2jvlA5 ARG 119 HD2 -0.01 -0.06 0.04 -0.04 3.22 3.16 2jvlA5 ARG 119 HD3 -0.02 0.02 0.02 -0.04 3.22 3.20 2jvlA5 GLY 120 H 0.02 0.48 -0.32 -0.55 8.43 8.07 2jvlA5 GLY 120 HA2 0.03 0.07 0.29 -0.51 4.01 3.89 2jvlA5 GLY 120 HA3 0.01 0.14 0.76 -0.51 4.01 4.41 2jvlA5 THR 121 H -0.06 0.29 -0.08 -0.55 8.28 7.88 2jvlA5 THR 121 HA -0.09 -0.31 0.60 -0.75 4.39 3.84 2jvlA5 THR 121 HB -0.04 0.14 -0.08 -0.04 4.32 4.30 2jvlA5 THR 121 HG23 -0.04 0.05 -0.15 -0.04 1.22 1.04 2jvlA5 ALA 122 H -0.25 0.06 0.05 -0.55 8.40 7.71 2jvlA5 ALA 122 HA -0.21 0.13 0.41 -0.75 4.34 3.91 2jvlA5 ALA 122 HB3 -0.80 0.04 -0.12 -0.04 1.41 0.48 2jvlA5 THR 123 H -0.13 0.07 0.07 -0.55 8.28 7.75 2jvlA5 THR 123 HA -0.05 0.26 0.38 -0.75 4.39 4.23 2jvlA5 THR 123 HB -0.05 0.13 0.22 -0.04 4.32 4.58 2jvlA5 THR 123 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.13 2jvlA5 PRO 124 HA 0.18 0.05 0.22 -0.51 4.44 4.38 2jvlA5 PRO 124 HB2 0.08 0.04 -0.08 -0.04 2.28 2.27 2jvlA5 PRO 124 HB3 0.10 -0.04 -0.11 -0.04 2.02 1.93 2jvlA5 PRO 124 HG2 0.02 0.02 -0.10 -0.04 2.03 1.94 2jvlA5 PRO 124 HG3 0.02 0.33 -0.84 -0.04 2.03 1.50 2jvlA5 PRO 124 HD2 -0.01 0.32 -0.07 -0.04 3.68 3.88 2jvlA5 PRO 124 HD3 -0.05 -0.19 -0.08 -0.04 3.65 3.29 2jvlA5 ASP 125 H 0.14 0.29 0.28 -0.55 8.40 8.57 2jvlA5 ASP 125 HA 0.05 0.19 0.86 -0.75 4.63 4.98 2jvlA5 ASP 125 HB2 0.06 0.15 0.14 -0.04 2.71 3.01 2jvlA5 ASP 125 HB3 0.06 -0.10 0.16 -0.04 2.70 2.79 2jvlA5 GLN 126 H 0.05 0.25 0.16 -0.55 8.47 8.38 2jvlA5 GLN 126 HA 0.05 0.09 0.25 -0.75 4.36 3.99 2jvlA5 GLN 126 HB2 0.07 0.01 0.04 -0.04 2.15 2.22 2jvlA5 GLN 126 HB3 0.04 0.06 0.06 -0.04 2.02 2.14 2jvlA5 GLN 126 HG2 0.05 -0.05 0.17 -0.04 2.40 2.52 2jvlA5 GLN 126 HG3 0.05 0.05 0.05 -0.04 2.39 2.50 2jvlA5 GLN 126 HE21 0.03 0.04 -0.01 -0.04 6.97 6.99 2jvlA5 GLN 126 HE22 0.02 0.00 0.01 -0.04 7.69 7.69 2jvlA5 ASN 127 H 0.05 0.02 -0.39 -0.55 8.53 7.67 2jvlA5 ASN 127 HA 0.04 0.14 0.37 -0.75 4.76 4.56 2jvlA5 ASN 127 HB2 0.03 -0.04 -0.02 -0.04 2.88 2.80 2jvlA5 ASN 127 HB3 0.02 0.11 -0.02 -0.04 2.79 2.85 2jvlA5 ASN 127 HD21 0.04 -0.07 -0.02 -0.04 7.03 6.95 2jvlA5 ASN 127 HD22 0.06 0.06 -0.03 -0.04 7.74 7.78 2jvlA5 ILE 128 H 0.04 0.17 -0.28 -0.55 8.25 7.63 2jvlA5 ILE 128 HA -0.02 0.19 0.49 -0.75 4.18 4.09 2jvlA5 ILE 128 HB 0.07 -0.00 0.19 -0.04 1.89 2.11 2jvlA5 ILE 128 HG12 0.03 0.15 0.00 -0.04 1.49 1.63 2jvlA5 ILE 128 HG13 0.05 -0.15 0.05 -0.04 1.21 1.11 2jvlA5 ILE 128 HG23 -0.12 0.02 -0.11 -0.04 0.93 0.67 2jvlA5 ILE 128 HD13 0.12 -0.02 0.07 -0.04 0.88 1.01 2jvlA5 LEU 129 H 0.02 0.40 -0.04 -0.55 8.37 8.20 2jvlA5 LEU 129 HA -0.09 0.01 0.24 -0.75 4.35 3.75 2jvlA5 LEU 129 HB2 0.02 0.09 -0.06 -0.04 1.64 1.65 2jvlA5 LEU 129 HB3 0.02 -0.00 -0.01 -0.04 1.64 1.61 2jvlA5 LEU 129 HG 0.07 0.24 -0.11 -0.04 1.64 1.80 2jvlA5 LEU 129 HD13 0.06 0.02 -0.16 -0.04 0.93 0.81 2jvlA5 LEU 129 HD23 0.19 -0.05 -0.09 -0.04 0.89 0.90 2jvlA5 SER 130 H 0.01 0.31 -0.46 -0.55 8.46 7.77 2jvlA5 SER 130 HA 0.00 0.01 0.29 -0.75 4.49 4.04 2jvlA5 SER 130 HB2 0.02 0.10 0.10 -0.04 3.95 4.13 2jvlA5 SER 130 HB3 0.01 -0.01 -0.02 -0.04 3.93 3.88 2jvlA5 LYS 131 H -0.01 0.38 -0.18 -0.55 8.42 8.05 2jvlA5 LYS 131 HA -0.01 0.08 0.57 -0.75 4.32 4.21 2jvlA5 LYS 131 HB2 -0.03 0.05 0.17 -0.04 1.87 2.01 2jvlA5 LYS 131 HB3 -0.02 0.02 0.08 -0.04 1.79 1.83 2jvlA5 LYS 131 HG2 0.00 -0.08 0.02 -0.04 1.46 1.36 2jvlA5 LYS 131 HG3 -0.00 0.31 0.18 -0.04 1.46 1.90 2jvlA5 LYS 131 HD2 -0.01 0.07 0.06 -0.04 1.69 1.78 2jvlA5 LYS 131 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 2jvlA5 LYS 131 HE2 0.01 -0.06 0.02 -0.04 2.99 2.91 2jvlA5 LYS 131 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 2jvlA5 MET 132 H -0.06 0.66 -0.06 -0.55 8.47 8.46 2jvlA5 MET 132 HA -0.09 0.03 0.30 -0.75 4.52 4.01 2jvlA5 MET 132 HB2 -0.12 0.01 0.10 -0.04 2.15 2.09 2jvlA5 MET 132 HB3 -0.16 -0.04 -0.08 -0.04 2.03 1.71 2jvlA5 MET 132 HG2 -0.21 -0.01 -0.09 -0.04 2.63 2.28 2jvlA5 MET 132 HG3 -0.17 0.45 -0.34 -0.04 2.56 2.47 2jvlA5 MET 132 HE3 -0.51 -0.00 -0.13 -0.04 2.10 1.41 2jvlA5 GLU 133 H -0.04 0.58 -0.05 -0.55 8.60 8.54 2jvlA5 GLU 133 HA 0.00 0.04 0.40 -0.75 4.29 3.98 2jvlA5 GLU 133 HB2 -0.00 0.10 0.06 -0.04 2.09 2.21 2jvlA5 GLU 133 HB3 0.01 0.30 -0.06 -0.04 1.99 2.19 2jvlA5 GLU 133 HG2 0.00 -0.12 -0.22 -0.04 2.34 1.97 2jvlA5 GLU 133 HG3 -0.01 0.01 -0.15 -0.04 2.34 2.16 2jvlA5 ARG 134 H -0.00 0.27 -0.48 -0.55 8.46 7.69 2jvlA5 ARG 134 HA 0.02 -0.01 0.41 -0.75 4.34 4.01 2jvlA5 ARG 134 HB2 0.00 0.43 0.33 -0.04 1.90 2.62 2jvlA5 ARG 134 HB3 0.01 0.05 0.06 -0.04 1.80 1.87 2jvlA5 ARG 134 HG2 0.01 -0.03 0.07 -0.04 1.67 1.68 2jvlA5 ARG 134 HG3 0.01 -0.06 0.09 -0.04 1.67 1.67 2jvlA5 ARG 134 HD2 0.01 -0.07 0.02 -0.04 3.22 3.14 2jvlA5 ARG 134 HD3 0.01 0.23 0.09 -0.04 3.22 3.51 2jvlA5 VAL 135 H 0.01 0.36 -0.53 -0.55 8.24 7.53 2jvlA5 VAL 135 HA 0.07 0.03 0.40 -0.75 4.13 3.88 2jvlA5 VAL 135 HB 0.00 0.11 0.10 -0.04 2.12 2.29 2jvlA5 VAL 135 HG13 -0.06 -0.03 -0.06 -0.04 0.97 0.77 2jvlA5 VAL 135 HG23 -0.03 0.06 0.06 -0.04 0.95 1.00 2jvlA5 LEU 136 H 0.09 0.21 -0.23 -0.55 8.37 7.89 2jvlA5 LEU 136 HA 0.25 0.16 0.63 -0.75 4.35 4.64 2jvlA5 LEU 136 HB2 0.07 -0.05 -0.14 -0.04 1.64 1.48 2jvlA5 LEU 136 HB3 0.15 0.10 0.05 -0.04 1.64 1.90 2jvlA5 LEU 136 HG 0.10 -0.04 -0.30 -0.04 1.64 1.37 2jvlA5 LEU 136 HD13 0.18 -0.06 -0.21 -0.04 0.93 0.80 2jvlA5 LEU 136 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 2jvlA5 ASN 137 H 0.05 0.17 -0.46 -0.55 8.53 7.76 2jvlA5 ASN 137 HA 0.02 -0.01 0.27 -0.75 4.76 4.29 2jvlA5 ASN 137 HB2 0.01 0.03 -0.23 -0.04 2.88 2.65 2jvlA5 ASN 137 HB3 -0.00 0.12 0.25 -0.04 2.79 3.11 2jvlA5 ASN 137 HD21 -0.01 0.02 0.06 -0.04 7.03 7.07 2jvlA5 ASN 137 HD22 -0.00 -0.05 0.03 -0.04 7.74 7.67 2jvlA5 VAL 138 H 0.02 0.45 -0.07 -0.55 8.24 8.09 2jvlA5 VAL 138 HA 0.01 0.16 0.12 -0.75 4.13 3.67 2jvlA5 VAL 138 HB 0.01 -0.16 -0.27 -0.04 2.12 1.66 2jvlA5 VAL 138 HG13 0.02 0.08 -0.46 -0.04 0.97 0.57 2jvlA5 VAL 138 HG23 0.02 -0.01 -0.22 -0.04 0.95 0.70 2jvlA5 LYS 139 H 0.01 0.49 0.11 -0.55 8.42 8.47 2jvlA5 LYS 139 HA 0.01 0.13 0.79 -0.75 4.32 4.50 2jvlA5 LYS 139 HB2 0.01 0.19 0.11 -0.04 1.87 2.13 2jvlA5 LYS 139 HB3 0.01 -0.08 0.03 -0.04 1.79 1.71 2jvlA5 LYS 139 HG2 0.01 0.15 -0.17 -0.04 1.46 1.41 2jvlA5 LYS 139 HG3 0.01 0.07 -0.12 -0.04 1.46 1.37 2jvlA5 LYS 139 HD2 0.01 0.03 0.04 -0.04 1.69 1.73 2jvlA5 LYS 139 HD3 0.01 -0.15 0.06 -0.04 1.68 1.55 2jvlA5 LYS 139 HE2 0.01 0.02 -0.03 -0.04 2.99 2.94 2jvlA5 LYS 139 HE3 0.01 0.08 -0.06 -0.04 2.99 2.98 2jvlA5 LEU 140 H 0.01 0.20 0.05 -0.55 8.37 8.09 2jvlA5 LEU 140 HA 0.01 0.15 0.81 -0.75 4.35 4.57 2jvlA5 LEU 140 HB2 0.02 0.02 0.02 -0.04 1.64 1.66 2jvlA5 LEU 140 HB3 0.02 -0.04 0.11 -0.04 1.64 1.69 2jvlA5 LEU 140 HG 0.01 -0.02 -0.19 -0.04 1.64 1.40 2jvlA5 LEU 140 HD13 0.03 0.03 -0.11 -0.04 0.93 0.84 2jvlA5 LEU 140 HD23 0.02 0.03 -0.30 -0.04 0.89 0.59 2jvlA5 ARG 141 H 0.01 0.15 -0.27 -0.55 8.46 7.79 2jvlA5 ARG 141 HA 0.01 0.19 0.89 -0.75 4.34 4.68 2jvlA5 ARG 141 HB2 0.01 0.02 0.02 -0.04 1.90 1.91 2jvlA5 ARG 141 HB3 0.01 0.01 -0.00 -0.04 1.80 1.78 2jvlA5 ARG 141 HG2 0.02 0.07 -0.07 -0.04 1.67 1.65 2jvlA5 ARG 141 HG3 0.02 -0.14 -0.35 -0.04 1.67 1.15 2jvlA5 ARG 141 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.12 2jvlA5 ARG 141 HD3 0.01 0.02 -0.04 -0.04 3.22 3.17 2jvlA5 GLY 142 H 0.01 0.16 0.10 -0.55 8.43 8.15 2jvlA5 GLY 142 HA2 0.00 0.04 0.28 -0.51 4.01 3.82 2jvlA5 GLY 142 HA3 0.00 0.15 0.79 -0.51 4.01 4.44 2jvlA5 ALA 143 H 0.00 0.10 0.13 -0.55 8.40 8.09 2jvlA5 ALA 143 HA 0.00 0.21 0.83 -0.75 4.34 4.62 2jvlA5 ALA 143 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 2jvlA5 ASN 144 H 0.00 -0.01 0.01 -0.55 8.53 7.99 2jvlA5 ASN 144 HA 0.00 0.16 0.47 -0.75 4.76 4.64 2jvlA5 ASN 144 HB2 0.00 -0.05 0.10 -0.04 2.88 2.89 2jvlA5 ASN 144 HB3 0.00 0.09 0.06 -0.04 2.79 2.90 2jvlA5 ASN 144 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.97 2jvlA5 ASN 144 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 2jvlA5 ILE 145 H 0.01 0.49 -0.55 -0.55 8.25 7.64 2jvlA5 ILE 145 HA 0.01 0.35 0.48 -0.75 4.18 4.27 2jvlA5 ILE 145 HB 0.01 0.01 -0.03 -0.04 1.89 1.84 2jvlA5 ILE 145 HG12 0.01 -0.11 -0.61 -0.04 1.49 0.74 2jvlA5 ILE 145 HG13 0.01 0.03 -0.54 -0.04 1.21 0.66 2jvlA5 ILE 145 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 2jvlA5 ILE 145 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 2jvlA5 GLY 146 H 0.01 0.54 0.25 -0.55 8.43 8.68 2jvlA5 GLY 146 HA2 0.01 -0.03 0.27 -0.51 4.01 3.76 2jvlA5 GLY 146 HA3 0.01 0.10 0.56 -0.51 4.01 4.17 2jvlA5 ALA 147 H 0.01 0.26 -0.33 -0.55 8.40 7.80 2jvlA5 ALA 147 HA 0.00 0.26 0.87 -0.75 4.34 4.72 2jvlA5 ALA 147 HB3 0.00 0.01 -0.09 -0.04 1.41 1.29 2jvlA5 PRO 148 HA 0.00 -0.03 0.18 -0.51 4.44 4.09 2jvlA5 PRO 148 HB2 -0.00 -0.06 0.01 -0.04 2.28 2.19 2jvlA5 PRO 148 HB3 0.00 0.19 0.13 -0.04 2.02 2.29 2jvlA5 PRO 148 HG2 -0.00 -0.07 0.16 -0.04 2.03 2.07 2jvlA5 PRO 148 HG3 -0.01 0.05 0.15 -0.04 2.03 2.18 2jvlA5 PRO 148 HD2 -0.00 -0.01 0.26 -0.04 3.68 3.89 2jvlA5 PRO 148 HD3 -0.00 0.32 0.26 -0.04 3.65 4.18 2jvlA5 ARG 149 H 0.00 0.14 -0.11 -0.55 8.46 7.95 2jvlA5 ARG 149 HA 0.00 0.16 0.76 -0.75 4.34 4.51 2jvlA5 ARG 149 HB2 0.00 0.17 -0.18 -0.04 1.90 1.85 2jvlA5 ARG 149 HB3 0.00 -0.06 0.16 -0.04 1.80 1.86 2jvlA5 ARG 149 HG2 0.00 0.00 -0.03 -0.04 1.67 1.60 2jvlA5 ARG 149 HG3 0.00 -0.07 0.02 -0.04 1.67 1.58 2jvlA5 ARG 149 HD2 0.00 -0.15 0.06 -0.04 3.22 3.08 2jvlA5 ARG 149 HD3 0.00 0.06 0.06 -0.04 3.22 3.30 2jvlA5 LEU 150 H 0.00 0.33 -0.10 -0.55 8.37 8.06 2jvlA5 LEU 150 HA 0.00 0.04 0.56 -0.75 4.35 4.19 2jvlA5 LEU 150 HB2 0.00 0.10 -0.11 -0.04 1.64 1.60 2jvlA5 LEU 150 HB3 0.00 0.05 -0.18 -0.04 1.64 1.48 2jvlA5 LEU 150 HG 0.00 0.00 -0.12 -0.04 1.64 1.49 2jvlA5 LEU 150 HD13 0.01 0.06 -0.21 -0.04 0.93 0.74 2jvlA5 LEU 150 HD23 0.01 -0.08 -0.28 -0.04 0.89 0.49 2jvlA5 GLY 151 H 0.00 0.09 0.05 -0.55 8.43 8.03 2jvlA5 GLY 151 HA2 0.00 0.10 0.60 -0.51 4.01 4.20 2jvlA5 GLY 151 HA3 0.00 -0.01 0.35 -0.51 4.01 3.84 2jvlA5 PRO 152 HA 0.00 0.06 0.50 -0.51 4.44 4.49 2jvlA5 PRO 152 HB2 0.01 0.19 0.00 -0.04 2.28 2.44 2jvlA5 PRO 152 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 2jvlA5 PRO 152 HG2 0.00 0.02 -0.05 -0.04 2.03 1.96 2jvlA5 PRO 152 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2jvlA5 PRO 152 HD2 0.00 -0.05 0.19 -0.04 3.68 3.78 2jvlA5 PRO 152 HD3 0.00 0.12 0.16 -0.04 3.65 3.89 2jvlA5 LYS 153 H 0.01 0.13 0.16 -0.55 8.42 8.15 2jvlA5 LYS 153 HA 0.01 0.16 0.41 -0.75 4.32 4.15 2jvlA5 LYS 153 HB2 0.01 0.02 0.05 -0.04 1.87 1.91 2jvlA5 LYS 153 HB3 0.01 0.06 0.08 -0.04 1.79 1.90 2jvlA5 LYS 153 HG2 0.01 -0.05 0.15 -0.04 1.46 1.53 2jvlA5 LYS 153 HG3 0.01 -0.01 -0.00 -0.04 1.46 1.42 2jvlA5 LYS 153 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 2jvlA5 LYS 153 HD3 0.00 0.04 0.03 -0.04 1.68 1.71 2jvlA5 LYS 153 HE2 0.00 -0.02 0.01 -0.04 2.99 2.95 2jvlA5 LYS 153 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 2jvlA5 LYS 154 H 0.01 0.05 -0.27 -0.55 8.42 7.66 2jvlA5 LYS 154 HA 0.01 0.18 0.72 -0.75 4.32 4.48 2jvlA5 LYS 154 HB2 0.01 0.03 -0.18 -0.04 1.87 1.69 2jvlA5 LYS 154 HB3 0.01 -0.04 -0.01 -0.04 1.79 1.70 2jvlA5 LYS 154 HG2 0.02 0.03 -0.03 -0.04 1.46 1.43 2jvlA5 LYS 154 HG3 0.01 0.04 0.02 -0.04 1.46 1.48 2jvlA5 LYS 154 HD2 0.01 -0.03 -0.10 -0.04 1.69 1.53 2jvlA5 LYS 154 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 2jvlA5 LYS 154 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2jvlA5 LYS 154 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.89 2jvlA5 LYS 155 H 0.02 0.18 -0.02 -0.55 8.42 8.05 2jvlA5 LYS 155 HA 0.02 0.16 0.35 -0.75 4.32 4.09 2jvlA5 LYS 155 HB2 0.04 0.01 0.05 -0.04 1.87 1.93 2jvlA5 LYS 155 HB3 0.03 0.02 0.04 -0.04 1.79 1.84 2jvlA5 LYS 155 HG2 0.01 0.04 -0.08 -0.04 1.46 1.39 2jvlA5 LYS 155 HG3 0.02 0.02 -0.05 -0.04 1.46 1.41 2jvlA5 LYS 155 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 2jvlA5 LYS 155 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 2jvlA5 LYS 155 HE2 0.04 0.00 -0.04 -0.04 2.99 2.95 2jvlA5 LYS 155 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99