============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 4 1.040 -5.482 4.474 4.363 -99.200 -91.000 TRP6 4 1.020 -5.081 3.916 2.102 -99.200 -91.000 TYR 5 0.840 -7.192 9.653 8.083 -99.200 -91.000 PHE 9 1.000 -1.749 0.902 8.438 -99.200 -91.000 TYR 27 0.840 2.942 -4.377 13.231 -99.200 -91.000 TRP 32 1.040 7.101 -4.201 9.318 -99.200 -91.000 TRP6 32 1.020 6.134 -2.086 8.930 -99.200 -91.000 HIS 33 0.900 2.433 -10.096 6.160 -99.200 -91.000 TRP 40 1.040 -8.856 -1.980 0.621 -99.200 -91.000 TRP6 40 1.020 -6.634 -1.263 0.298 -99.200 -91.000 TRP 47 1.040 -6.233 4.805 -6.745 -99.200 -91.000 TRP6 47 1.020 -5.620 2.525 -6.719 -99.200 -91.000 PHE 71 1.000 7.054 2.519 -8.309 -99.200 -91.000 TYR 75 0.840 3.071 -11.896 -9.819 -99.200 -91.000 TYR 84 0.840 -10.971 -9.909 -1.228 -99.200 -91.000 PHE 90 1.000 -4.055 -1.426 4.635 -99.200 -91.000 HIS 95 0.900 -1.027 -14.709 3.571 -99.200 -91.000 HIS 102 0.900 -1.055 -6.594 -11.895 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jp0A1 ARG 25 HA 0.03 -0.00 0.19 -0.75 4.34 3.81 2jp0A1 ARG 25 HB2 0.03 -0.10 0.05 -0.04 1.90 1.84 2jp0A1 ARG 25 HB3 0.03 0.01 -0.03 -0.04 1.80 1.77 2jp0A1 ARG 25 HG2 0.01 -0.00 0.05 -0.04 1.67 1.69 2jp0A1 ARG 25 HG3 0.01 0.02 0.01 -0.04 1.67 1.67 2jp0A1 ARG 25 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 2jp0A1 ARG 25 HD3 0.02 -0.01 0.05 -0.04 3.22 3.24 2jp0A1 LEU 26 H 0.05 0.20 0.08 -0.55 8.37 8.16 2jp0A1 LEU 26 HA 0.11 0.17 0.80 -0.75 4.35 4.68 2jp0A1 LEU 26 HB2 0.17 -0.10 -0.36 -0.04 1.64 1.31 2jp0A1 LEU 26 HB3 0.25 0.05 -0.06 -0.04 1.64 1.84 2jp0A1 LEU 26 HG 0.08 -0.06 -0.41 -0.04 1.64 1.21 2jp0A1 LEU 26 HD13 0.09 0.01 0.02 -0.04 0.93 1.01 2jp0A1 LEU 26 HD23 0.14 0.07 0.03 -0.04 0.89 1.09 2jp0A1 SER 27 H 0.06 0.28 0.19 -0.55 8.46 8.45 2jp0A1 SER 27 HA -0.07 0.29 0.90 -0.75 4.49 4.86 2jp0A1 SER 27 HB2 -0.04 0.04 0.06 -0.04 3.95 3.97 2jp0A1 SER 27 HB3 -0.05 0.08 -0.12 -0.04 3.93 3.80 2jp0A1 TRP 28 H -0.27 0.54 0.24 -0.55 7.97 7.94 2jp0A1 TRP 28 HA -1.82 0.14 0.38 -0.75 4.62 2.57 2jp0A1 TRP 28 HB2 -0.06 0.03 0.09 -0.04 3.23 3.24 2jp0A1 TRP 28 HB3 -0.15 -0.01 0.04 -0.04 3.23 3.06 2jp0A1 TRP 28 HD1 0.05 -0.03 -0.19 -0.04 7.22 7.01 2jp0A1 TRP 28 HE1 -0.02 0.02 -0.01 -0.04 10.20 10.15 2jp0A1 TRP 28 HE3 0.38 0.01 -0.08 -0.04 7.59 7.87 2jp0A1 TRP 28 HZ2 -0.22 0.01 -0.15 -0.04 7.44 7.04 2jp0A1 TRP 28 HZ3 0.19 -0.00 -0.11 -0.04 7.13 7.17 2jp0A1 TRP 28 HH2 -0.17 0.01 -0.13 -0.04 7.19 6.85 2jp0A1 TYR 29 H 0.29 -0.09 -0.81 -0.55 8.29 7.13 2jp0A1 TYR 29 HA 0.10 0.18 0.61 -0.75 4.56 4.70 2jp0A1 TYR 29 HB2 0.22 -0.06 -0.01 -0.04 3.06 3.17 2jp0A1 TYR 29 HB3 0.08 0.01 -0.10 -0.04 2.98 2.94 2jp0A1 TYR 29 HD2 0.10 0.00 -0.02 -0.04 7.15 7.19 2jp0A1 TYR 29 HE2 0.00 0.00 0.00 -0.04 6.85 6.82 2jp0A1 ASP 30 H 0.16 0.20 -0.12 -0.55 8.40 8.09 2jp0A1 ASP 30 HA 0.15 0.10 0.39 -0.75 4.63 4.52 2jp0A1 ASP 30 HB2 0.21 0.08 0.18 -0.04 2.71 3.14 2jp0A1 ASP 30 HB3 0.14 -0.07 0.10 -0.04 2.70 2.83 2jp0A1 PRO 31 HA 0.07 0.18 0.46 -0.51 4.44 4.64 2jp0A1 PRO 31 HB2 0.05 0.01 -0.02 -0.04 2.28 2.27 2jp0A1 PRO 31 HB3 0.04 0.05 0.12 -0.04 2.02 2.20 2jp0A1 PRO 31 HG2 0.06 0.01 0.09 -0.04 2.03 2.15 2jp0A1 PRO 31 HG3 0.07 0.09 0.11 -0.04 2.03 2.25 2jp0A1 PRO 31 HD2 0.09 0.04 0.22 -0.04 3.68 3.99 2jp0A1 PRO 31 HD3 0.11 0.17 0.26 -0.04 3.65 4.15 2jp0A1 ASP 32 H 0.11 0.02 -0.25 -0.55 8.40 7.73 2jp0A1 ASP 32 HA 0.04 0.15 0.56 -0.75 4.63 4.63 2jp0A1 ASP 32 HB2 0.10 -0.04 0.01 -0.04 2.71 2.74 2jp0A1 ASP 32 HB3 0.06 0.02 0.05 -0.04 2.70 2.78 2jp0A1 PHE 33 H 0.23 0.15 -0.55 -0.55 8.34 7.62 2jp0A1 PHE 33 HA 0.04 -0.01 0.39 -0.75 4.62 4.28 2jp0A1 PHE 33 HB2 0.10 -0.09 0.12 -0.04 3.15 3.24 2jp0A1 PHE 33 HB3 0.09 0.24 0.03 -0.04 3.06 3.38 2jp0A1 PHE 33 HD2 0.07 0.04 -0.15 -0.04 7.28 7.19 2jp0A1 PHE 33 HE2 -0.14 -0.03 -0.14 -0.04 7.38 7.03 2jp0A1 PHE 33 HZ -0.91 -0.06 -0.12 -0.04 7.32 6.18 2jp0A1 GLN 34 H -0.58 0.13 0.24 -0.55 8.47 7.71 2jp0A1 GLN 34 HA -0.09 0.25 0.95 -0.75 4.36 4.72 2jp0A1 GLN 34 HB2 -0.53 -0.07 0.14 -0.04 2.15 1.66 2jp0A1 GLN 34 HB3 -0.02 -0.01 -0.00 -0.04 2.02 1.95 2jp0A1 GLN 34 HG2 -0.07 0.03 -0.04 -0.04 2.40 2.28 2jp0A1 GLN 34 HG3 -0.16 0.16 -0.33 -0.04 2.39 2.03 2jp0A1 GLN 34 HE21 -0.34 0.19 0.04 -0.04 6.97 6.81 2jp0A1 GLN 34 HE22 -0.58 -0.07 -0.01 -0.04 7.69 6.99 2jp0A1 ALA 35 H 0.11 0.36 0.21 -0.55 8.40 8.52 2jp0A1 ALA 35 HA 0.45 0.14 0.83 -0.75 4.34 5.00 2jp0A1 ALA 35 HB3 0.15 -0.00 -0.09 -0.04 1.41 1.42 2jp0A1 ARG 36 H 0.24 0.80 0.37 -0.55 8.46 9.32 2jp0A1 ARG 36 HA -0.00 0.17 0.63 -0.75 4.34 4.37 2jp0A1 ARG 36 HB2 -0.19 0.08 0.03 -0.04 1.90 1.78 2jp0A1 ARG 36 HB3 -0.30 0.06 -0.15 -0.04 1.80 1.37 2jp0A1 ARG 36 HG2 -0.67 -0.00 -0.12 -0.04 1.67 0.85 2jp0A1 ARG 36 HG3 -0.18 -0.09 -0.27 -0.04 1.67 1.09 2jp0A1 ARG 36 HD2 -0.60 -0.08 -0.14 -0.04 3.22 2.37 2jp0A1 ARG 36 HD3 -0.32 0.04 -0.17 -0.04 3.22 2.72 2jp0A1 LEU 37 H -0.03 0.27 0.12 -0.55 8.37 8.17 2jp0A1 LEU 37 HA 0.01 0.22 0.89 -0.75 4.35 4.72 2jp0A1 LEU 37 HB2 -0.04 0.23 0.02 -0.04 1.64 1.80 2jp0A1 LEU 37 HB3 -0.05 -0.10 -0.14 -0.04 1.64 1.31 2jp0A1 LEU 37 HG -0.01 -0.02 -0.14 -0.04 1.64 1.43 2jp0A1 LEU 37 HD13 -0.06 0.04 -0.21 -0.04 0.93 0.65 2jp0A1 LEU 37 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 2jp0A1 THR 38 H 0.01 0.63 0.20 -0.55 8.28 8.56 2jp0A1 THR 38 HA -0.06 0.05 0.24 -0.75 4.39 3.87 2jp0A1 THR 38 HB 0.01 -0.05 0.04 -0.04 4.32 4.27 2jp0A1 THR 38 HG23 0.02 0.06 -0.03 -0.04 1.22 1.23 2jp0A1 ARG 39 H -0.04 0.08 0.10 -0.55 8.46 8.04 2jp0A1 ARG 39 HA -0.04 0.10 0.19 -0.75 4.34 3.84 2jp0A1 ARG 39 HB2 -0.02 -0.10 0.11 -0.04 1.90 1.85 2jp0A1 ARG 39 HB3 -0.02 0.08 -0.09 -0.04 1.80 1.73 2jp0A1 ARG 39 HG2 -0.05 0.04 -0.00 -0.04 1.67 1.62 2jp0A1 ARG 39 HG3 -0.07 -0.00 0.07 -0.04 1.67 1.62 2jp0A1 ARG 39 HD2 -0.03 0.02 -0.00 -0.04 3.22 3.16 2jp0A1 ARG 39 HD3 -0.06 0.03 0.00 -0.04 3.22 3.15 2jp0A1 SER 40 H 0.01 -0.01 -0.13 -0.55 8.46 7.78 2jp0A1 SER 40 HA 0.05 -0.03 0.32 -0.75 4.49 4.08 2jp0A1 SER 40 HB2 0.08 -0.16 -0.09 -0.04 3.95 3.73 2jp0A1 SER 40 HB3 0.04 0.21 0.02 -0.04 3.93 4.16 2jp0A1 ASN 41 H 0.03 0.19 0.39 -0.55 8.53 8.60 2jp0A1 ASN 41 HA 0.02 0.13 0.87 -0.75 4.76 5.02 2jp0A1 ASN 41 HB2 0.06 -0.01 -0.09 -0.04 2.88 2.80 2jp0A1 ASN 41 HB3 0.07 0.01 0.11 -0.04 2.79 2.94 2jp0A1 ASN 41 HD21 0.02 0.03 0.06 -0.04 7.03 7.10 2jp0A1 ASN 41 HD22 0.02 -0.03 0.02 -0.04 7.74 7.70 2jp0A1 SER 42 H 0.00 0.24 0.35 -0.55 8.46 8.50 2jp0A1 SER 42 HA -0.02 0.17 0.90 -0.75 4.49 4.79 2jp0A1 SER 42 HB2 -0.01 0.06 -0.07 -0.04 3.95 3.90 2jp0A1 SER 42 HB3 -0.03 0.04 0.09 -0.04 3.93 3.99 2jp0A1 LYS 43 H -0.03 0.18 0.14 -0.55 8.42 8.16 2jp0A1 LYS 43 HA -0.05 0.26 0.38 -0.75 4.32 4.16 2jp0A1 LYS 43 HB2 -0.05 0.05 0.15 -0.04 1.87 1.98 2jp0A1 LYS 43 HB3 -0.04 -0.02 0.10 -0.04 1.79 1.79 2jp0A1 LYS 43 HG2 -0.04 0.08 -0.24 -0.04 1.46 1.23 2jp0A1 LYS 43 HG3 -0.04 0.04 0.02 -0.04 1.46 1.44 2jp0A1 LYS 43 HD2 -0.03 -0.01 0.09 -0.04 1.69 1.70 2jp0A1 LYS 43 HD3 -0.03 -0.15 0.04 -0.04 1.68 1.49 2jp0A1 LYS 43 HE2 -0.03 0.02 0.02 -0.04 2.99 2.96 2jp0A1 LYS 43 HE3 -0.02 -0.05 0.02 -0.04 2.99 2.90 2jp0A1 CYS 44 H -0.04 -0.02 -0.46 -0.55 8.50 7.43 2jp0A1 CYS 44 HA -0.05 0.24 0.84 -0.75 4.58 4.85 2jp0A1 CYS 44 HB2 -0.04 -0.04 -0.04 -0.04 2.97 2.80 2jp0A1 CYS 44 HB3 -0.05 0.02 0.08 -0.04 2.97 2.99 2jp0A1 GLN 45 H -0.08 0.44 -0.43 -0.55 8.47 7.86 2jp0A1 GLN 45 HA -0.21 0.32 0.76 -0.75 4.36 4.47 2jp0A1 GLN 45 HB2 -0.11 0.11 -0.07 -0.04 2.15 2.04 2jp0A1 GLN 45 HB3 -0.08 -0.10 0.09 -0.04 2.02 1.89 2jp0A1 GLN 45 HG2 -0.29 -0.03 -0.15 -0.04 2.40 1.88 2jp0A1 GLN 45 HG3 -0.35 0.00 -0.05 -0.04 2.39 1.95 2jp0A1 GLN 45 HE21 0.31 -0.02 -0.09 -0.04 6.97 7.14 2jp0A1 GLN 45 HE22 0.13 0.00 -0.06 -0.04 7.69 7.72 2jp0A1 GLY 46 H -0.23 0.39 0.17 -0.55 8.43 8.22 2jp0A1 GLY 46 HA2 -0.14 0.04 0.49 -0.51 4.01 3.89 2jp0A1 GLY 46 HA3 -0.06 0.26 0.28 -0.51 4.01 3.98 2jp0A1 GLN 47 H 0.06 0.10 0.16 -0.55 8.47 8.25 2jp0A1 GLN 47 HA 0.10 0.33 0.84 -0.75 4.36 4.88 2jp0A1 GLN 47 HB2 0.09 -0.09 0.13 -0.04 2.15 2.24 2jp0A1 GLN 47 HB3 0.12 0.04 0.07 -0.04 2.02 2.21 2jp0A1 GLN 47 HG2 0.12 -0.09 0.02 -0.04 2.40 2.40 2jp0A1 GLN 47 HG3 0.19 0.11 -0.07 -0.04 2.39 2.58 2jp0A1 GLN 47 HE21 0.29 0.49 -0.01 -0.04 6.97 7.71 2jp0A1 GLN 47 HE22 0.32 -0.05 -0.10 -0.04 7.69 7.83 2jp0A1 LEU 48 H 0.15 0.68 0.39 -0.55 8.37 9.04 2jp0A1 LEU 48 HA 0.14 0.16 0.63 -0.75 4.35 4.53 2jp0A1 LEU 48 HB2 0.23 0.01 0.00 -0.04 1.64 1.84 2jp0A1 LEU 48 HB3 0.30 -0.08 0.20 -0.04 1.64 2.01 2jp0A1 LEU 48 HG 0.33 -0.00 -0.29 -0.04 1.64 1.65 2jp0A1 LEU 48 HD13 0.24 0.03 -0.12 -0.04 0.93 1.03 2jp0A1 LEU 48 HD23 0.64 -0.02 -0.10 -0.04 0.89 1.37 2jp0A1 GLU 49 H 0.14 0.84 0.46 -0.55 8.60 9.49 2jp0A1 GLU 49 HA 0.21 0.15 0.95 -0.75 4.29 4.84 2jp0A1 GLU 49 HB2 0.07 -0.05 -0.05 -0.04 2.09 2.02 2jp0A1 GLU 49 HB3 0.08 -0.01 0.05 -0.04 1.99 2.07 2jp0A1 GLU 49 HG2 0.34 0.02 -0.26 -0.04 2.34 2.40 2jp0A1 GLU 49 HG3 0.15 -0.06 -0.30 -0.04 2.34 2.09 2jp0A1 VAL 50 H 0.25 0.88 0.37 -0.55 8.24 9.18 2jp0A1 VAL 50 HA 0.10 0.21 1.05 -0.75 4.13 4.73 2jp0A1 VAL 50 HB -0.27 0.06 0.02 -0.04 2.12 1.90 2jp0A1 VAL 50 HG13 0.06 -0.02 -0.20 -0.04 0.97 0.77 2jp0A1 VAL 50 HG23 0.06 0.02 -0.10 -0.04 0.95 0.88 2jp0A1 TYR 51 H -0.59 0.60 0.31 -0.55 8.29 8.05 2jp0A1 TYR 51 HA -0.91 0.05 0.59 -0.75 4.56 3.54 2jp0A1 TYR 51 HB2 -2.25 -0.04 -0.03 -0.04 3.06 0.70 2jp0A1 TYR 51 HB3 -0.88 -0.01 0.26 -0.04 2.98 2.31 2jp0A1 TYR 51 HD2 -0.85 -0.10 -0.09 -0.04 7.15 6.07 2jp0A1 TYR 51 HE2 -0.19 -0.05 -0.08 -0.04 6.85 6.48 2jp0A1 LEU 52 H -0.47 0.67 0.20 -0.55 8.37 8.22 2jp0A1 LEU 52 HA -0.28 0.20 0.88 -0.75 4.35 4.40 2jp0A1 LEU 52 HB2 -0.17 -0.01 0.12 -0.04 1.64 1.54 2jp0A1 LEU 52 HB3 -0.18 -0.16 0.22 -0.04 1.64 1.48 2jp0A1 LEU 52 HG -0.06 0.10 -0.14 -0.04 1.64 1.50 2jp0A1 LEU 52 HD13 -0.33 -0.00 -0.04 -0.04 0.93 0.52 2jp0A1 LEU 52 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 2jp0A1 LYS 53 H -0.20 0.12 0.15 -0.55 8.42 7.94 2jp0A1 LYS 53 HA -0.23 0.13 0.40 -0.75 4.32 3.86 2jp0A1 LYS 53 HB2 -0.09 -0.07 0.13 -0.04 1.87 1.80 2jp0A1 LYS 53 HB3 -0.07 0.06 0.03 -0.04 1.79 1.76 2jp0A1 LYS 53 HG2 -0.05 0.06 0.05 -0.04 1.46 1.47 2jp0A1 LYS 53 HG3 -0.07 -0.05 0.12 -0.04 1.46 1.41 2jp0A1 LYS 53 HD2 -0.04 -0.01 0.04 -0.04 1.69 1.64 2jp0A1 LYS 53 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 2jp0A1 LYS 53 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 2jp0A1 LYS 53 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.94 2jp0A1 ASP 54 H -0.13 -0.00 -0.11 -0.55 8.40 7.61 2jp0A1 ASP 54 HA -0.02 0.08 0.43 -0.75 4.63 4.36 2jp0A1 ASP 54 HB2 0.18 0.02 -0.01 -0.04 2.71 2.86 2jp0A1 ASP 54 HB3 0.12 0.03 -0.00 -0.04 2.70 2.80 2jp0A1 GLY 55 H -0.15 0.00 -0.25 -0.55 8.43 7.48 2jp0A1 GLY 55 HA2 -0.31 0.13 0.25 -0.51 4.01 3.57 2jp0A1 GLY 55 HA3 -0.03 0.11 0.51 -0.51 4.01 4.09 2jp0A1 TRP 56 H 0.16 0.13 0.11 -0.55 7.97 7.82 2jp0A1 TRP 56 HA 0.03 0.28 0.46 -0.75 4.62 4.63 2jp0A1 TRP 56 HB2 -0.04 -0.03 0.10 -0.04 3.23 3.22 2jp0A1 TRP 56 HB3 -0.01 -0.01 -0.11 -0.04 3.23 3.06 2jp0A1 TRP 56 HD1 0.05 -0.01 0.03 -0.04 7.22 7.25 2jp0A1 TRP 56 HE1 0.02 0.02 -0.05 -0.04 10.20 10.15 2jp0A1 TRP 56 HE3 0.01 -0.02 -0.61 -0.04 7.59 6.92 2jp0A1 TRP 56 HZ2 -0.11 0.03 -0.11 -0.04 7.44 7.20 2jp0A1 TRP 56 HZ3 -0.07 -0.00 -0.16 -0.04 7.13 6.86 2jp0A1 TRP 56 HH2 -0.11 0.01 -0.35 -0.04 7.19 6.70 2jp0A1 HIS 57 H 0.25 0.83 0.46 -0.55 8.41 9.40 2jp0A1 HIS 57 HA 0.12 0.08 0.89 -0.75 4.63 4.96 2jp0A1 HIS 57 HB2 0.00 -0.08 0.08 -0.04 3.26 3.23 2jp0A1 HIS 57 HB3 0.02 0.18 0.10 -0.04 3.20 3.46 2jp0A1 HIS 57 HD2 0.06 0.14 0.17 -0.04 6.97 7.30 2jp0A1 HIS 57 HE1 -0.02 -0.14 -0.23 -0.04 7.75 7.31 2jp0A1 MET 58 H 0.16 0.32 0.13 -0.55 8.47 8.53 2jp0A1 MET 58 HA 0.17 0.22 0.77 -0.75 4.52 4.93 2jp0A1 MET 58 HB2 0.11 -0.11 -0.11 -0.04 2.15 2.00 2jp0A1 MET 58 HB3 0.11 0.02 0.01 -0.04 2.03 2.13 2jp0A1 MET 58 HG2 0.10 0.04 -0.11 -0.04 2.63 2.62 2jp0A1 MET 58 HG3 0.10 0.00 -0.07 -0.04 2.56 2.55 2jp0A1 MET 58 HE3 0.08 -0.01 -0.06 -0.04 2.10 2.06 2jp0A1 VAL 59 H 0.18 0.61 0.41 -0.55 8.24 8.89 2jp0A1 VAL 59 HA 0.09 0.14 0.98 -0.75 4.13 4.58 2jp0A1 VAL 59 HB 0.31 -0.04 0.18 -0.04 2.12 2.52 2jp0A1 VAL 59 HG13 0.13 0.01 -0.08 -0.04 0.97 0.99 2jp0A1 VAL 59 HG23 0.48 0.04 -0.06 -0.04 0.95 1.37 2jp0A1 CYS 60 H -0.04 0.66 0.37 -0.55 8.50 8.95 2jp0A1 CYS 60 HA 0.03 0.22 0.88 -0.75 4.58 4.96 2jp0A1 CYS 60 HB2 -0.04 -0.03 -0.06 -0.04 2.97 2.80 2jp0A1 CYS 60 HB3 -0.09 0.01 0.04 -0.04 2.97 2.89 2jp0A1 SER 61 H 0.10 0.78 0.10 -0.55 8.46 8.88 2jp0A1 SER 61 HA 0.26 0.09 0.36 -0.75 4.49 4.45 2jp0A1 SER 61 HB2 0.24 0.03 0.03 -0.04 3.95 4.21 2jp0A1 SER 61 HB3 0.21 -0.01 -0.21 -0.04 3.93 3.88 2jp0A1 GLN 62 H -0.01 0.35 -0.92 -0.55 8.47 7.35 2jp0A1 GLN 62 HA 0.08 0.38 0.67 -0.75 4.36 4.75 2jp0A1 GLN 62 HB2 0.02 -0.01 -0.07 -0.04 2.15 2.05 2jp0A1 GLN 62 HB3 -0.06 -0.07 -0.01 -0.04 2.02 1.85 2jp0A1 GLN 62 HG2 0.00 -0.02 0.03 -0.04 2.40 2.37 2jp0A1 GLN 62 HG3 -0.01 -0.04 0.15 -0.04 2.39 2.46 2jp0A1 GLN 62 HE21 0.05 0.02 -0.02 -0.04 6.97 6.97 2jp0A1 GLN 62 HE22 0.09 -0.11 -0.03 -0.04 7.69 7.60 2jp0A1 SER 63 H -0.03 0.15 0.04 -0.55 8.46 8.07 2jp0A1 SER 63 HA -0.53 0.15 0.64 -0.75 4.49 3.99 2jp0A1 SER 63 HB2 -0.59 0.16 0.25 -0.04 3.95 3.73 2jp0A1 SER 63 HB3 -0.83 0.03 0.10 -0.04 3.93 3.19 2jp0A1 TRP 64 H -0.72 0.80 0.33 -0.55 7.97 7.83 2jp0A1 TRP 64 HA -0.19 -0.02 0.21 -0.75 4.62 3.86 2jp0A1 TRP 64 HB2 -0.28 0.17 -0.15 -0.04 3.23 2.92 2jp0A1 TRP 64 HB3 -0.25 -0.02 0.00 -0.04 3.23 2.92 2jp0A1 TRP 64 HD1 -0.30 -0.04 -0.60 -0.04 7.22 6.24 2jp0A1 TRP 64 HE1 -0.62 0.70 0.03 -0.04 10.20 10.27 2jp0A1 TRP 64 HE3 -0.26 0.14 -0.22 -0.04 7.59 7.21 2jp0A1 TRP 64 HZ2 -2.14 0.08 -0.25 -0.04 7.44 5.09 2jp0A1 TRP 64 HZ3 0.03 0.04 -0.10 -0.04 7.13 7.06 2jp0A1 TRP 64 HH2 -0.13 0.04 -0.11 -0.04 7.19 6.95 2jp0A1 GLY 65 H -0.07 0.11 -0.41 -0.55 8.43 7.51 2jp0A1 GLY 65 HA2 0.05 0.03 0.20 -0.51 4.01 3.77 2jp0A1 GLY 65 HA3 0.05 0.06 0.46 -0.51 4.01 4.07 2jp0A1 ARG 66 H 0.03 0.36 -0.44 -0.55 8.46 7.86 2jp0A1 ARG 66 HA 0.04 0.13 0.87 -0.75 4.34 4.62 2jp0A1 ARG 66 HB2 0.02 0.01 -0.03 -0.04 1.90 1.86 2jp0A1 ARG 66 HB3 -0.11 0.01 0.05 -0.04 1.80 1.71 2jp0A1 ARG 66 HG2 -0.03 0.07 -0.19 -0.04 1.67 1.48 2jp0A1 ARG 66 HG3 -0.51 -0.09 -0.04 -0.04 1.67 1.00 2jp0A1 ARG 66 HD2 -0.08 0.13 -0.18 -0.04 3.22 3.05 2jp0A1 ARG 66 HD3 -0.22 -0.04 -0.04 -0.04 3.22 2.88 2jp0A1 SER 67 H 0.18 0.11 0.15 -0.55 8.46 8.35 2jp0A1 SER 67 HA 0.14 0.16 0.66 -0.75 4.49 4.70 2jp0A1 SER 67 HB2 0.11 0.04 0.04 -0.04 3.95 4.09 2jp0A1 SER 67 HB3 0.15 -0.00 0.02 -0.04 3.93 4.06 2jp0A1 SER 68 H 0.15 0.10 0.13 -0.55 8.46 8.29 2jp0A1 SER 68 HA 0.17 0.18 0.46 -0.75 4.49 4.54 2jp0A1 SER 68 HB2 0.02 -0.03 0.19 -0.04 3.95 4.09 2jp0A1 SER 68 HB3 -0.08 -0.06 0.18 -0.04 3.93 3.93 2jp0A1 LYS 69 H 0.17 0.77 -0.18 -0.55 8.42 8.63 2jp0A1 LYS 69 HA -0.04 0.13 0.74 -0.75 4.32 4.39 2jp0A1 LYS 69 HB2 0.09 -0.02 -0.09 -0.04 1.87 1.81 2jp0A1 LYS 69 HB3 0.02 0.02 0.02 -0.04 1.79 1.81 2jp0A1 LYS 69 HG2 -0.00 0.10 -0.05 -0.04 1.46 1.47 2jp0A1 LYS 69 HG3 0.05 -0.14 -0.52 -0.04 1.46 0.81 2jp0A1 LYS 69 HD2 0.05 -0.02 -0.08 -0.04 1.69 1.60 2jp0A1 LYS 69 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 2jp0A1 LYS 69 HE2 0.04 -0.04 -0.08 -0.04 2.99 2.87 2jp0A1 LYS 69 HE3 0.03 -0.00 -0.04 -0.04 2.99 2.94 2jp0A1 GLN 70 H -0.10 0.11 0.13 -0.55 8.47 8.07 2jp0A1 GLN 70 HA -0.57 0.04 0.44 -0.75 4.36 3.51 2jp0A1 GLN 70 HB2 -0.19 -0.03 0.09 -0.04 2.15 1.99 2jp0A1 GLN 70 HB3 -0.10 -0.03 0.17 -0.04 2.02 2.01 2jp0A1 GLN 70 HG2 -0.14 0.14 -0.23 -0.04 2.40 2.13 2jp0A1 GLN 70 HG3 -0.32 0.04 -0.01 -0.04 2.39 2.06 2jp0A1 GLN 70 HE21 -0.12 -0.07 0.01 -0.04 6.97 6.75 2jp0A1 GLN 70 HE22 -0.06 0.02 -0.01 -0.04 7.69 7.60 2jp0A1 TRP 71 H -0.91 0.17 0.35 -0.55 7.97 7.03 2jp0A1 TRP 71 HA 0.03 0.14 0.72 -0.75 4.62 4.76 2jp0A1 TRP 71 HB2 0.04 -0.17 0.18 -0.04 3.23 3.24 2jp0A1 TRP 71 HB3 0.05 0.07 0.17 -0.04 3.23 3.48 2jp0A1 TRP 71 HD1 0.05 -0.14 -0.15 -0.04 7.22 6.94 2jp0A1 TRP 71 HE1 0.10 -0.03 -0.01 -0.04 10.20 10.22 2jp0A1 TRP 71 HE3 0.08 0.09 0.16 -0.04 7.59 7.88 2jp0A1 TRP 71 HZ2 0.22 -0.06 -0.15 -0.04 7.44 7.41 2jp0A1 TRP 71 HZ3 0.11 0.18 -0.03 -0.04 7.13 7.36 2jp0A1 TRP 71 HH2 0.20 -0.08 -0.11 -0.04 7.19 7.17 2jp0A1 GLU 72 H 0.29 0.12 0.17 -0.55 8.60 8.64 2jp0A1 GLU 72 HA 0.09 0.16 0.19 -0.75 4.29 3.98 2jp0A1 GLU 72 HB2 0.11 -0.02 0.09 -0.04 2.09 2.23 2jp0A1 GLU 72 HB3 0.07 0.02 0.13 -0.04 1.99 2.17 2jp0A1 GLU 72 HG2 0.07 0.06 0.01 -0.04 2.34 2.43 2jp0A1 GLU 72 HG3 0.11 -0.03 0.09 -0.04 2.34 2.47 2jp0A1 ASP 73 H 0.41 0.07 -0.29 -0.55 8.40 8.05 2jp0A1 ASP 73 HA 0.11 0.28 1.05 -0.75 4.63 5.32 2jp0A1 ASP 73 HB2 0.10 0.04 -0.05 -0.04 2.71 2.75 2jp0A1 ASP 73 HB3 0.14 0.00 0.14 -0.04 2.70 2.94 2jp0A1 PRO 74 HA 0.16 0.17 0.66 -0.51 4.44 4.93 2jp0A1 PRO 74 HB2 0.01 0.03 -0.30 -0.04 2.28 1.97 2jp0A1 PRO 74 HB3 0.02 -0.06 -0.18 -0.04 2.02 1.76 2jp0A1 PRO 74 HG2 0.01 0.14 -0.08 -0.04 2.03 2.06 2jp0A1 PRO 74 HG3 0.01 0.17 -0.11 -0.04 2.03 2.06 2jp0A1 PRO 74 HD2 0.05 0.01 0.25 -0.04 3.68 3.95 2jp0A1 PRO 74 HD3 0.07 0.35 -0.02 -0.04 3.65 4.00 2jp0A1 SER 75 H 0.05 0.17 -0.04 -0.55 8.46 8.09 2jp0A1 SER 75 HA -0.02 0.15 0.26 -0.75 4.49 4.12 2jp0A1 SER 75 HB2 0.02 0.00 0.04 -0.04 3.95 3.97 2jp0A1 SER 75 HB3 -0.00 0.03 0.10 -0.04 3.93 4.01 2jp0A1 GLN 76 H 0.02 0.12 -0.48 -0.55 8.47 7.58 2jp0A1 GLN 76 HA -0.00 0.09 0.34 -0.75 4.36 4.04 2jp0A1 GLN 76 HB2 0.05 0.06 -0.11 -0.04 2.15 2.11 2jp0A1 GLN 76 HB3 0.17 0.03 0.04 -0.04 2.02 2.21 2jp0A1 GLN 76 HG2 0.07 -0.07 -0.07 -0.04 2.40 2.28 2jp0A1 GLN 76 HG3 0.07 0.05 -0.03 -0.04 2.39 2.44 2jp0A1 GLN 76 HE21 0.04 -0.03 -0.05 -0.04 6.97 6.89 2jp0A1 GLN 76 HE22 0.03 0.04 -0.05 -0.04 7.69 7.67 2jp0A1 ALA 77 H -0.17 0.37 -0.70 -0.55 8.40 7.35 2jp0A1 ALA 77 HA -0.76 0.17 0.71 -0.75 4.34 3.71 2jp0A1 ALA 77 HB3 -0.29 0.04 0.01 -0.04 1.41 1.13 2jp0A1 SER 78 H -0.17 0.51 -0.25 -0.55 8.46 8.00 2jp0A1 SER 78 HA -0.10 0.08 0.41 -0.75 4.49 4.13 2jp0A1 SER 78 HB2 -0.09 -0.00 0.10 -0.04 3.95 3.91 2jp0A1 SER 78 HB3 -0.07 0.01 0.04 -0.04 3.93 3.87 2jp0A1 LYS 79 H -0.26 0.17 -0.21 -0.55 8.42 7.56 2jp0A1 LYS 79 HA -0.17 0.08 0.37 -0.75 4.32 3.84 2jp0A1 LYS 79 HB2 -0.51 -0.03 0.07 -0.04 1.87 1.35 2jp0A1 LYS 79 HB3 -0.48 0.04 0.01 -0.04 1.79 1.32 2jp0A1 LYS 79 HG2 -0.21 -0.04 0.05 -0.04 1.46 1.22 2jp0A1 LYS 79 HG3 -0.53 0.02 0.02 -0.04 1.46 0.93 2jp0A1 LYS 79 HD2 -0.21 0.21 0.00 -0.04 1.69 1.66 2jp0A1 LYS 79 HD3 -0.09 -0.08 -0.41 -0.04 1.68 1.05 2jp0A1 LYS 79 HE2 -0.02 -0.08 -0.11 -0.04 2.99 2.73 2jp0A1 LYS 79 HE3 -0.07 0.12 -0.26 -0.04 2.99 2.74 2jp0A1 VAL 80 H -0.26 0.08 -0.53 -0.55 8.24 6.98 2jp0A1 VAL 80 HA -0.02 0.14 0.44 -0.75 4.13 3.94 2jp0A1 VAL 80 HB -0.17 0.14 0.10 -0.04 2.12 2.16 2jp0A1 VAL 80 HG13 0.05 -0.01 -0.21 -0.04 0.97 0.76 2jp0A1 VAL 80 HG23 -0.16 -0.01 -0.02 -0.04 0.95 0.72 2jp0A1 CYS 81 H -0.11 0.48 -0.05 -0.55 8.50 8.27 2jp0A1 CYS 81 HA -0.05 0.01 0.37 -0.75 4.58 4.16 2jp0A1 CYS 81 HB2 -0.07 0.10 0.07 -0.04 2.97 3.03 2jp0A1 CYS 81 HB3 -0.05 0.09 -0.08 -0.04 2.97 2.89 2jp0A1 GLN 82 H -0.08 0.46 -0.35 -0.55 8.47 7.96 2jp0A1 GLN 82 HA -0.04 0.08 0.43 -0.75 4.36 4.07 2jp0A1 GLN 82 HB2 -0.06 -0.01 0.06 -0.04 2.15 2.10 2jp0A1 GLN 82 HB3 -0.08 0.17 0.15 -0.04 2.02 2.22 2jp0A1 GLN 82 HG2 -0.05 -0.06 -0.01 -0.04 2.40 2.24 2jp0A1 GLN 82 HG3 -0.04 0.03 -0.17 -0.04 2.39 2.17 2jp0A1 GLN 82 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.88 2jp0A1 GLN 82 HE22 -0.02 -0.03 0.00 -0.04 7.69 7.60 2jp0A1 ARG 83 H -0.04 0.36 -0.31 -0.55 8.46 7.91 2jp0A1 ARG 83 HA -0.01 0.02 0.43 -0.75 4.34 4.03 2jp0A1 ARG 83 HB2 0.02 0.15 0.19 -0.04 1.90 2.22 2jp0A1 ARG 83 HB3 0.03 -0.05 0.12 -0.04 1.80 1.87 2jp0A1 ARG 83 HG2 -0.01 0.20 0.13 -0.04 1.67 1.94 2jp0A1 ARG 83 HG3 0.07 -0.05 0.03 -0.04 1.67 1.67 2jp0A1 ARG 83 HD2 0.01 -0.06 0.09 -0.04 3.22 3.22 2jp0A1 ARG 83 HD3 0.02 -0.04 0.02 -0.04 3.22 3.18 2jp0A1 LEU 84 H -0.02 0.29 -0.46 -0.55 8.37 7.64 2jp0A1 LEU 84 HA -0.02 0.15 0.80 -0.75 4.35 4.53 2jp0A1 LEU 84 HB2 -0.02 0.03 0.09 -0.04 1.64 1.70 2jp0A1 LEU 84 HB3 -0.03 -0.02 0.15 -0.04 1.64 1.69 2jp0A1 LEU 84 HG -0.02 0.02 0.08 -0.04 1.64 1.67 2jp0A1 LEU 84 HD13 0.02 -0.01 -0.19 -0.04 0.93 0.71 2jp0A1 LEU 84 HD23 -0.03 -0.12 0.13 -0.04 0.89 0.82 2jp0A1 ASN 85 H -0.02 0.35 -0.48 -0.55 8.53 7.83 2jp0A1 ASN 85 HA -0.02 0.06 0.36 -0.75 4.76 4.40 2jp0A1 ASN 85 HB2 -0.02 -0.00 -0.08 -0.04 2.88 2.74 2jp0A1 ASN 85 HB3 -0.02 0.12 0.08 -0.04 2.79 2.94 2jp0A1 ASN 85 HD21 -0.02 0.00 0.05 -0.04 7.03 7.03 2jp0A1 ASN 85 HD22 -0.02 -0.07 0.05 -0.04 7.74 7.66 2jp0A1 CYS 86 H -0.03 0.59 -0.03 -0.55 8.50 8.49 2jp0A1 CYS 86 HA -0.03 0.09 0.87 -0.75 4.58 4.77 2jp0A1 CYS 86 HB2 -0.04 -0.02 0.04 -0.04 2.97 2.90 2jp0A1 CYS 86 HB3 -0.04 0.09 0.11 -0.04 2.97 3.09 2jp0A1 GLY 87 H -0.03 0.75 0.10 -0.55 8.43 8.70 2jp0A1 GLY 87 HA2 -0.03 0.18 0.62 -0.51 4.01 4.27 2jp0A1 GLY 87 HA3 -0.03 -0.07 0.30 -0.51 4.01 3.70 2jp0A1 ASP 88 H -0.03 0.07 0.13 -0.55 8.40 8.03 2jp0A1 ASP 88 HA -0.04 0.12 0.37 -0.75 4.63 4.33 2jp0A1 ASP 88 HB2 -0.02 -0.04 0.14 -0.04 2.71 2.75 2jp0A1 ASP 88 HB3 -0.02 0.02 -0.09 -0.04 2.70 2.57 2jp0A1 PRO 89 HA -0.05 0.16 0.60 -0.51 4.44 4.65 2jp0A1 PRO 89 HB2 -0.03 -0.04 -0.16 -0.04 2.28 2.00 2jp0A1 PRO 89 HB3 -0.06 0.04 -0.06 -0.04 2.02 1.90 2jp0A1 PRO 89 HG2 -0.05 -0.04 -0.09 -0.04 2.03 1.81 2jp0A1 PRO 89 HG3 -0.08 0.04 -0.21 -0.04 2.03 1.74 2jp0A1 PRO 89 HD2 -0.03 0.07 0.14 -0.04 3.68 3.81 2jp0A1 PRO 89 HD3 -0.05 0.12 0.22 -0.04 3.65 3.91 2jp0A1 LEU 90 H -0.04 0.74 0.45 -0.55 8.37 8.97 2jp0A1 LEU 90 HA -0.02 0.07 0.53 -0.75 4.35 4.17 2jp0A1 LEU 90 HB2 -0.03 0.02 0.07 -0.04 1.64 1.66 2jp0A1 LEU 90 HB3 -0.02 -0.04 -0.02 -0.04 1.64 1.52 2jp0A1 LEU 90 HG -0.03 0.06 -0.07 -0.04 1.64 1.56 2jp0A1 LEU 90 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.73 2jp0A1 LEU 90 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.77 2jp0A1 SER 91 H -0.04 0.34 0.19 -0.55 8.46 8.40 2jp0A1 SER 91 HA -0.05 0.17 0.64 -0.75 4.49 4.50 2jp0A1 SER 91 HB2 -0.05 -0.06 -0.10 -0.04 3.95 3.71 2jp0A1 SER 91 HB3 -0.07 -0.00 -0.06 -0.04 3.93 3.75 2jp0A1 LEU 92 H -0.15 0.28 0.03 -0.55 8.37 7.98 2jp0A1 LEU 92 HA -0.04 0.27 0.87 -0.75 4.35 4.70 2jp0A1 LEU 92 HB2 0.07 -0.05 -0.15 -0.04 1.64 1.47 2jp0A1 LEU 92 HB3 0.21 0.02 0.11 -0.04 1.64 1.94 2jp0A1 LEU 92 HG 0.13 0.01 0.07 -0.04 1.64 1.81 2jp0A1 LEU 92 HD13 0.25 0.01 -0.04 -0.04 0.93 1.11 2jp0A1 LEU 92 HD23 0.57 0.02 -0.11 -0.04 0.89 1.32 2jp0A1 GLY 93 H -0.10 0.64 0.25 -0.55 8.43 8.68 2jp0A1 GLY 93 HA2 -0.99 0.06 0.32 -0.51 4.01 2.89 2jp0A1 GLY 93 HA3 -0.58 0.06 0.39 -0.51 4.01 3.37 2jp0A1 PRO 94 HA 0.06 0.26 0.60 -0.51 4.44 4.85 2jp0A1 PRO 94 HB2 -0.08 0.01 0.02 -0.04 2.28 2.19 2jp0A1 PRO 94 HB3 -0.00 -0.01 0.06 -0.04 2.02 2.02 2jp0A1 PRO 94 HG2 -0.10 -0.00 0.06 -0.04 2.03 1.94 2jp0A1 PRO 94 HG3 -0.08 0.22 -0.48 -0.04 2.03 1.65 2jp0A1 PRO 94 HD2 -0.27 0.06 -0.01 -0.04 3.68 3.41 2jp0A1 PRO 94 HD3 -0.24 0.19 -0.06 -0.04 3.65 3.50 2jp0A1 PHE 95 H 0.17 0.56 0.22 -0.55 8.34 8.73 2jp0A1 PHE 95 HA -0.03 0.14 0.84 -0.75 4.62 4.81 2jp0A1 PHE 95 HB2 -0.01 0.00 -0.11 -0.04 3.15 2.99 2jp0A1 PHE 95 HB3 0.02 -0.04 -0.06 -0.04 3.06 2.93 2jp0A1 PHE 95 HD2 -0.01 -0.02 -0.19 -0.04 7.28 7.02 2jp0A1 PHE 95 HE2 -0.01 -0.00 -0.13 -0.04 7.38 7.20 2jp0A1 PHE 95 HZ -0.01 0.02 -0.12 -0.04 7.32 7.17 2jp0A1 LEU 96 H -0.20 0.21 -0.02 -0.55 8.37 7.81 2jp0A1 LEU 96 HA -0.15 0.07 0.28 -0.75 4.35 3.79 2jp0A1 LEU 96 HB2 -0.13 0.23 -0.02 -0.04 1.64 1.68 2jp0A1 LEU 96 HB3 -0.11 -0.09 0.09 -0.04 1.64 1.49 2jp0A1 LEU 96 HG -0.98 -0.05 -0.32 -0.04 1.64 0.25 2jp0A1 LEU 96 HD13 -0.20 0.01 -0.10 -0.04 0.93 0.61 2jp0A1 LEU 96 HD23 -0.25 0.01 -0.01 -0.04 0.89 0.61 2jp0A1 LYS 97 H -0.02 0.22 0.04 -0.55 8.42 8.10 2jp0A1 LYS 97 HA 0.00 -0.02 0.98 -0.75 4.32 4.53 2jp0A1 LYS 97 HB2 0.07 0.02 -0.11 -0.04 1.87 1.81 2jp0A1 LYS 97 HB3 0.08 0.04 0.17 -0.04 1.79 2.03 2jp0A1 LYS 97 HG2 0.18 0.02 -0.17 -0.04 1.46 1.45 2jp0A1 LYS 97 HG3 -0.07 0.06 0.07 -0.04 1.46 1.47 2jp0A1 LYS 97 HD2 0.21 0.00 -0.01 -0.04 1.69 1.86 2jp0A1 LYS 97 HD3 0.47 0.03 -0.03 -0.04 1.68 2.10 2jp0A1 LYS 97 HE2 0.37 0.01 -0.06 -0.04 2.99 3.28 2jp0A1 LYS 97 HE3 0.13 -0.04 -0.05 -0.04 2.99 2.99 2jp0A1 THR 98 H 0.01 0.08 0.01 -0.55 8.28 7.83 2jp0A1 THR 98 HA 0.06 0.16 0.52 -0.75 4.39 4.38 2jp0A1 THR 98 HB 0.05 -0.10 -0.00 -0.04 4.32 4.23 2jp0A1 THR 98 HG23 0.06 0.03 -0.08 -0.04 1.22 1.19 2jp0A1 TYR 99 H -0.03 -0.07 -0.08 -0.55 8.29 7.56 2jp0A1 TYR 99 HA 0.03 -0.08 0.29 -0.75 4.56 4.04 2jp0A1 TYR 99 HB2 0.02 0.15 -0.40 -0.04 3.06 2.79 2jp0A1 TYR 99 HB3 0.02 0.02 0.09 -0.04 2.98 3.07 2jp0A1 TYR 99 HD2 0.01 -0.00 -0.07 -0.04 7.15 7.05 2jp0A1 TYR 99 HE2 -0.01 -0.00 -0.01 -0.04 6.85 6.78 2jp0A1 THR 100 H 0.13 0.05 -0.07 -0.55 8.28 7.85 2jp0A1 THR 100 HA 0.11 0.28 0.48 -0.75 4.39 4.50 2jp0A1 THR 100 HB 0.09 -0.17 0.17 -0.04 4.32 4.36 2jp0A1 THR 100 HG23 0.07 -0.01 0.01 -0.04 1.22 1.24 2jp0A1 PRO 101 HA 0.11 0.08 0.37 -0.51 4.44 4.50 2jp0A1 PRO 101 HB2 0.05 0.03 0.24 -0.04 2.28 2.57 2jp0A1 PRO 101 HB3 0.08 0.17 0.16 -0.04 2.02 2.40 2jp0A1 PRO 101 HG2 0.04 0.08 0.06 -0.04 2.03 2.17 2jp0A1 PRO 101 HG3 0.16 0.03 0.07 -0.04 2.03 2.25 2jp0A1 PRO 101 HD2 0.07 0.16 0.04 -0.04 3.68 3.91 2jp0A1 PRO 101 HD3 0.16 0.12 -0.14 -0.04 3.65 3.74 2jp0A1 GLN 102 H 0.14 0.43 0.53 -0.55 8.47 9.02 2jp0A1 GLN 102 HA 0.21 0.04 0.40 -0.75 4.36 4.26 2jp0A1 GLN 102 HB2 0.06 0.25 -0.07 -0.04 2.15 2.35 2jp0A1 GLN 102 HB3 0.09 -0.10 -0.15 -0.04 2.02 1.83 2jp0A1 GLN 102 HG2 0.05 -0.01 0.06 -0.04 2.40 2.45 2jp0A1 GLN 102 HG3 0.04 0.00 -0.03 -0.04 2.39 2.37 2jp0A1 GLN 102 HE21 0.16 -0.01 -0.05 -0.04 6.97 7.03 2jp0A1 GLN 102 HE22 0.20 0.02 -0.11 -0.04 7.69 7.75 2jp0A1 SER 103 H 0.13 0.20 0.14 -0.55 8.46 8.39 2jp0A1 SER 103 HA 0.23 0.20 0.64 -0.75 4.49 4.81 2jp0A1 SER 103 HB2 0.09 -0.02 0.15 -0.04 3.95 4.13 2jp0A1 SER 103 HB3 0.06 -0.03 0.12 -0.04 3.93 4.04 2jp0A1 SER 104 H 0.12 0.36 0.22 -0.55 8.46 8.61 2jp0A1 SER 104 HA 0.10 0.33 0.69 -0.75 4.49 4.85 2jp0A1 SER 104 HB2 0.02 0.02 -0.14 -0.04 3.95 3.82 2jp0A1 SER 104 HB3 0.06 -0.06 -0.05 -0.04 3.93 3.84 2jp0A1 ILE 105 H 0.03 0.66 0.40 -0.55 8.25 8.79 2jp0A1 ILE 105 HA -0.10 0.12 0.96 -0.75 4.18 4.41 2jp0A1 ILE 105 HB -0.18 0.02 -0.10 -0.04 1.89 1.58 2jp0A1 ILE 105 HG12 0.06 0.32 -0.01 -0.04 1.49 1.81 2jp0A1 ILE 105 HG13 -0.03 -0.17 -0.15 -0.04 1.21 0.82 2jp0A1 ILE 105 HG23 -0.29 0.01 -0.31 -0.04 0.93 0.30 2jp0A1 ILE 105 HD13 0.05 -0.02 -0.15 -0.04 0.88 0.73 2jp0A1 ILE 106 H -0.19 1.04 0.24 -0.55 8.25 8.78 2jp0A1 ILE 106 HA -0.43 0.07 0.87 -0.75 4.18 3.93 2jp0A1 ILE 106 HB -0.21 0.05 -0.08 -0.04 1.89 1.61 2jp0A1 ILE 106 HG12 -0.23 -0.01 -0.14 -0.04 1.49 1.07 2jp0A1 ILE 106 HG13 -0.14 -0.07 -0.48 -0.04 1.21 0.49 2jp0A1 ILE 106 HG23 -0.70 -0.00 -0.21 -0.04 0.93 -0.04 2jp0A1 ILE 106 HD13 -0.09 0.02 -0.14 -0.04 0.88 0.63 2jp0A1 CYS 107 H -0.93 0.11 0.17 -0.55 8.50 7.31 2jp0A1 CYS 107 HA -0.41 0.14 0.87 -0.75 4.58 4.43 2jp0A1 CYS 107 HB2 -1.74 -0.07 0.03 -0.04 2.97 1.15 2jp0A1 CYS 107 HB3 -0.41 0.18 0.01 -0.04 2.97 2.70 2jp0A1 TYR 108 H -0.12 0.31 0.17 -0.55 8.29 8.10 2jp0A1 TYR 108 HA -0.13 0.07 0.95 -0.75 4.56 4.70 2jp0A1 TYR 108 HB2 -0.08 0.06 0.10 -0.04 3.06 3.10 2jp0A1 TYR 108 HB3 -0.06 0.03 0.02 -0.04 2.98 2.94 2jp0A1 TYR 108 HD2 -0.08 0.01 -0.00 -0.04 7.15 7.03 2jp0A1 TYR 108 HE2 -0.07 0.02 -0.04 -0.04 6.85 6.72 2jp0A1 GLY 109 H 0.13 0.19 0.06 -0.55 8.43 8.27 2jp0A1 GLY 109 HA2 0.05 0.05 0.30 -0.51 4.01 3.90 2jp0A1 GLY 109 HA3 0.06 0.18 0.94 -0.51 4.01 4.68 2jp0A1 GLN 110 H 0.01 0.20 0.10 -0.55 8.47 8.24 2jp0A1 GLN 110 HA -0.10 0.19 0.89 -0.75 4.36 4.59 2jp0A1 GLN 110 HB2 -0.08 -0.01 0.06 -0.04 2.15 2.08 2jp0A1 GLN 110 HB3 -0.18 -0.00 -0.03 -0.04 2.02 1.76 2jp0A1 GLN 110 HG2 -0.09 0.03 0.02 -0.04 2.40 2.32 2jp0A1 GLN 110 HG3 -0.10 0.01 -0.01 -0.04 2.39 2.25 2jp0A1 GLN 110 HE21 -0.18 0.04 0.01 -0.04 6.97 6.80 2jp0A1 GLN 110 HE22 -0.15 -0.04 -0.06 -0.04 7.69 7.40 2jp0A1 LEU 111 H -0.31 0.21 0.15 -0.55 8.37 7.87 2jp0A1 LEU 111 HA -1.91 -0.01 0.37 -0.75 4.35 2.05 2jp0A1 LEU 111 HB2 -0.46 0.10 0.13 -0.04 1.64 1.37 2jp0A1 LEU 111 HB3 -0.41 -0.01 0.18 -0.04 1.64 1.36 2jp0A1 LEU 111 HG -0.60 0.00 -0.29 -0.04 1.64 0.71 2jp0A1 LEU 111 HD13 -0.97 -0.00 -0.05 -0.04 0.93 -0.14 2jp0A1 LEU 111 HD23 -0.30 0.01 -0.01 -0.04 0.89 0.54 2jp0A1 GLY 112 H -2.80 0.17 0.17 -0.55 8.43 5.42 2jp0A1 GLY 112 HA2 -2.92 -0.01 0.31 -0.51 4.01 0.87 2jp0A1 GLY 112 HA3 -1.09 0.23 0.87 -0.51 4.01 3.51 2jp0A1 SER 113 H -0.67 0.59 0.03 -0.55 8.46 7.87 2jp0A1 SER 113 HA -0.18 0.20 0.96 -0.75 4.49 4.72 2jp0A1 SER 113 HB2 -0.16 -0.00 0.08 -0.04 3.95 3.83 2jp0A1 SER 113 HB3 -0.06 -0.01 0.19 -0.04 3.93 4.00 2jp0A1 PHE 114 H 0.13 0.79 0.18 -0.55 8.34 8.89 2jp0A1 PHE 114 HA 0.08 0.14 0.72 -0.75 4.62 4.81 2jp0A1 PHE 114 HB2 0.13 0.01 -0.10 -0.04 3.15 3.15 2jp0A1 PHE 114 HB3 0.15 -0.02 0.10 -0.04 3.06 3.24 2jp0A1 PHE 114 HD2 -0.10 -0.01 -0.16 -0.04 7.28 6.97 2jp0A1 PHE 114 HE2 0.03 -0.02 -0.10 -0.04 7.38 7.25 2jp0A1 PHE 114 HZ 0.63 -0.00 -0.12 -0.04 7.32 7.79 2jp0A1 SER 115 H 0.05 0.15 -0.31 -0.55 8.46 7.80 2jp0A1 SER 115 HA 0.07 0.04 0.47 -0.75 4.49 4.32 2jp0A1 SER 115 HB2 0.02 0.03 0.21 -0.04 3.95 4.17 2jp0A1 SER 115 HB3 0.02 0.06 0.13 -0.04 3.93 4.10 2jp0A1 ASN 116 H 0.04 0.35 0.31 -0.55 8.53 8.69 2jp0A1 ASN 116 HA -0.02 -0.03 0.40 -0.75 4.76 4.36 2jp0A1 ASN 116 HB2 0.00 0.22 0.05 -0.04 2.88 3.10 2jp0A1 ASN 116 HB3 -0.01 0.01 0.12 -0.04 2.79 2.87 2jp0A1 ASN 116 HD21 0.00 0.04 -0.06 -0.04 7.03 6.98 2jp0A1 ASN 116 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.66 2jp0A1 CYS 117 H -0.04 0.06 0.03 -0.55 8.50 7.99 2jp0A1 CYS 117 HA -0.09 0.11 0.59 -0.75 4.58 4.43 2jp0A1 CYS 117 HB2 -0.11 0.01 -0.10 -0.04 2.97 2.73 2jp0A1 CYS 117 HB3 -0.21 0.01 -0.32 -0.04 2.97 2.41 2jp0A1 SER 118 H -0.13 0.57 0.31 -0.55 8.46 8.67 2jp0A1 SER 118 HA -0.05 0.17 0.83 -0.75 4.49 4.68 2jp0A1 SER 118 HB2 0.10 0.04 0.12 -0.04 3.95 4.16 2jp0A1 SER 118 HB3 0.07 -0.01 0.14 -0.04 3.93 4.09 2jp0A1 HIS 119 H 0.12 0.13 0.17 -0.55 8.41 8.28 2jp0A1 HIS 119 HA -0.02 0.17 0.57 -0.75 4.63 4.59 2jp0A1 HIS 119 HB2 0.00 -0.03 0.08 -0.04 3.26 3.27 2jp0A1 HIS 119 HB3 0.01 0.03 -0.08 -0.04 3.20 3.11 2jp0A1 HIS 119 HD2 -0.03 -0.04 0.07 -0.04 6.97 6.93 2jp0A1 HIS 119 HE1 0.03 0.02 0.00 -0.04 7.75 7.75 2jp0A1 SER 120 H 0.08 0.49 0.15 -0.55 8.46 8.64 2jp0A1 SER 120 HA 0.01 0.09 0.34 -0.75 4.49 4.18 2jp0A1 SER 120 HB2 0.02 -0.07 0.04 -0.04 3.95 3.91 2jp0A1 SER 120 HB3 -0.02 -0.01 -0.19 -0.04 3.93 3.68 2jp0A1 ARG 121 H 0.06 0.61 0.06 -0.55 8.46 8.65 2jp0A1 ARG 121 HA 0.05 0.15 0.63 -0.75 4.34 4.41 2jp0A1 ARG 121 HB2 0.05 0.00 0.01 -0.04 1.90 1.92 2jp0A1 ARG 121 HB3 0.04 -0.00 0.20 -0.04 1.80 2.00 2jp0A1 ARG 121 HG2 0.02 -0.01 0.04 -0.04 1.67 1.67 2jp0A1 ARG 121 HG3 0.02 -0.01 0.02 -0.04 1.67 1.67 2jp0A1 ARG 121 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.16 2jp0A1 ARG 121 HD3 0.02 0.04 -0.01 -0.04 3.22 3.24 2jp0A1 ASN 122 H 0.06 0.49 -0.38 -0.55 8.53 8.15 2jp0A1 ASN 122 HA 0.03 0.22 0.76 -0.75 4.76 5.02 2jp0A1 ASN 122 HB2 0.03 -0.02 -0.00 -0.04 2.88 2.85 2jp0A1 ASN 122 HB3 0.03 0.08 -0.27 -0.04 2.79 2.60 2jp0A1 ASN 122 HD21 -0.00 0.07 -0.18 -0.04 7.03 6.88 2jp0A1 ASN 122 HD22 -0.05 0.04 -0.41 -0.04 7.74 7.28 2jp0A1 ASP 123 H 0.03 0.20 0.06 -0.55 8.40 8.15 2jp0A1 ASP 123 HA 0.05 0.21 0.67 -0.75 4.63 4.80 2jp0A1 ASP 123 HB2 0.02 0.03 0.18 -0.04 2.71 2.90 2jp0A1 ASP 123 HB3 0.02 0.02 0.03 -0.04 2.70 2.73 2jp0A1 MET 124 H 0.04 0.03 -0.64 -0.55 8.47 7.36 2jp0A1 MET 124 HA 0.03 0.17 0.47 -0.75 4.52 4.43 2jp0A1 MET 124 HB2 -0.05 0.01 0.08 -0.04 2.15 2.14 2jp0A1 MET 124 HB3 0.03 0.14 -0.07 -0.04 2.03 2.09 2jp0A1 MET 124 HG2 0.02 -0.09 -0.17 -0.04 2.63 2.35 2jp0A1 MET 124 HG3 -0.01 -0.01 0.02 -0.04 2.56 2.52 2jp0A1 MET 124 HE3 0.06 0.01 -0.04 -0.04 2.10 2.09 2jp0A1 CYS 125 H -0.05 0.22 -0.06 -0.55 8.50 8.06 2jp0A1 CYS 125 HA -0.25 0.17 0.87 -0.75 4.58 4.61 2jp0A1 CYS 125 HB2 -0.05 0.04 -0.05 -0.04 2.97 2.87 2jp0A1 CYS 125 HB3 -0.25 -0.01 0.05 -0.04 2.97 2.72 2jp0A1 HIS 126 H -0.15 0.15 0.09 -0.55 8.41 7.95 2jp0A1 HIS 126 HA -0.21 0.18 0.92 -0.75 4.63 4.77 2jp0A1 HIS 126 HB2 -0.01 -0.02 -0.03 -0.04 3.26 3.17 2jp0A1 HIS 126 HB3 -0.03 0.12 0.04 -0.04 3.20 3.28 2jp0A1 HIS 126 HD2 -0.07 0.01 -0.10 -0.04 6.97 6.77 2jp0A1 HIS 126 HE1 0.03 0.01 -0.07 -0.04 7.75 7.67 2jp0A1 SER 127 H 0.05 0.38 0.23 -0.55 8.46 8.57 2jp0A1 SER 127 HA 0.07 0.08 0.61 -0.75 4.49 4.50 2jp0A1 SER 127 HB2 0.09 0.40 -0.03 -0.04 3.95 4.38 2jp0A1 SER 127 HB3 0.11 0.04 0.05 -0.04 3.93 4.10 2jp0A1 LEU 128 H 0.14 0.48 0.40 -0.55 8.37 8.84 2jp0A1 LEU 128 HA 0.18 0.17 0.86 -0.75 4.35 4.80 2jp0A1 LEU 128 HB2 0.25 -0.06 -0.25 -0.04 1.64 1.54 2jp0A1 LEU 128 HB3 0.25 0.01 0.15 -0.04 1.64 2.02 2jp0A1 LEU 128 HG 0.32 0.04 -0.25 -0.04 1.64 1.70 2jp0A1 LEU 128 HD13 0.49 0.03 -0.12 -0.04 0.93 1.29 2jp0A1 LEU 128 HD23 0.58 -0.01 -0.12 -0.04 0.89 1.30 2jp0A1 GLY 129 H 0.13 0.93 0.44 -0.55 8.43 9.38 2jp0A1 GLY 129 HA2 0.03 0.25 1.14 -0.51 4.01 4.92 2jp0A1 GLY 129 HA3 0.04 -0.01 0.23 -0.51 4.01 3.75 2jp0A1 LEU 130 H -0.12 0.56 0.26 -0.55 8.37 8.52 2jp0A1 LEU 130 HA -0.04 0.23 1.04 -0.75 4.35 4.82 2jp0A1 LEU 130 HB2 0.06 -0.04 -0.09 -0.04 1.64 1.53 2jp0A1 LEU 130 HB3 -0.01 -0.01 0.03 -0.04 1.64 1.61 2jp0A1 LEU 130 HG -0.05 0.02 -0.33 -0.04 1.64 1.24 2jp0A1 LEU 130 HD13 -0.02 0.05 0.03 -0.04 0.93 0.95 2jp0A1 LEU 130 HD23 -0.04 0.00 -0.12 -0.04 0.89 0.70 2jp0A1 THR 131 H -0.09 0.69 0.24 -0.55 8.28 8.58 2jp0A1 THR 131 HA -0.15 0.27 1.14 -0.75 4.39 4.90 2jp0A1 THR 131 HB -0.07 -0.16 0.21 -0.04 4.32 4.26 2jp0A1 THR 131 HG23 -0.06 0.01 -0.10 -0.04 1.22 1.03 2jp0A1 CYS 132 H -0.08 0.92 0.31 -0.55 8.50 9.11 2jp0A1 CYS 132 HA -0.05 0.08 0.89 -0.75 4.58 4.75 2jp0A1 CYS 132 HB2 -0.05 0.01 0.09 -0.04 2.97 2.97 2jp0A1 CYS 132 HB3 -0.05 0.21 -0.05 -0.04 2.97 3.05 2jp0A1 LEU 133 H -0.03 0.63 0.00 -0.55 8.37 8.42 2jp0A1 LEU 133 HA -0.03 0.04 0.47 -0.75 4.35 4.08 2jp0A1 LEU 133 HB2 -0.02 -0.17 0.12 -0.04 1.64 1.52 2jp0A1 LEU 133 HB3 -0.02 0.05 0.05 -0.04 1.64 1.69 2jp0A1 LEU 133 HG -0.02 0.13 0.02 -0.04 1.64 1.73 2jp0A1 LEU 133 HD13 -0.02 -0.03 0.02 -0.04 0.93 0.87 2jp0A1 LEU 133 HD23 -0.02 0.00 0.01 -0.04 0.89 0.85 2jp0A1 GLU 134 H -0.02 0.10 0.09 -0.55 8.60 8.22 2jp0A1 GLU 134 HA -0.02 0.13 0.20 -0.75 4.29 3.84 2jp0A1 GLU 134 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.11 2jp0A1 GLU 134 HB3 -0.02 0.06 0.08 -0.04 1.99 2.07 2jp0A1 GLU 134 HG2 -0.01 0.02 0.04 -0.04 2.34 2.35 2jp0A1 GLU 134 HG3 -0.02 0.03 0.05 -0.04 2.34 2.36