============================================================================= 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 -5.299 5.076 4.525 -99.200 -91.000 TRP6 4 1.020 -4.734 4.320 2.362 -99.200 -91.000 TYR 5 0.840 -7.778 8.106 6.815 -99.200 -91.000 PHE 9 1.000 -1.656 1.171 8.258 -99.200 -91.000 TYR 27 0.840 3.498 -3.976 13.051 -99.200 -91.000 TRP 32 1.040 7.175 -4.438 9.079 -99.200 -91.000 TRP6 32 1.020 6.341 -2.256 8.754 -99.200 -91.000 HIS 33 0.900 1.849 -10.382 5.545 -99.200 -91.000 TRP 40 1.040 -8.737 -1.098 0.345 -99.200 -91.000 TRP6 40 1.020 -6.486 -0.488 0.002 -99.200 -91.000 TRP 47 1.040 -11.301 4.929 -8.704 -99.200 -91.000 TRP6 47 1.020 -11.881 6.968 -7.675 -99.200 -91.000 PHE 71 1.000 7.582 2.534 -7.760 -99.200 -91.000 TYR 75 0.840 4.524 -13.013 -12.033 -99.200 -91.000 TYR 84 0.840 -11.158 -9.160 -1.172 -99.200 -91.000 PHE 90 1.000 -4.077 -1.015 4.480 -99.200 -91.000 HIS 95 0.900 -0.120 -15.137 2.086 -99.200 -91.000 HIS 102 0.900 0.374 -6.296 -12.211 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jp0A50 ARG 25 HA 0.04 -0.03 0.17 -0.75 4.34 3.76 2jp0A50 ARG 25 HB2 0.03 -0.09 -0.01 -0.04 1.90 1.79 2jp0A50 ARG 25 HB3 0.03 0.03 0.02 -0.04 1.80 1.83 2jp0A50 ARG 25 HG2 0.05 0.03 -0.06 -0.04 1.67 1.65 2jp0A50 ARG 25 HG3 0.06 -0.08 -0.45 -0.04 1.67 1.16 2jp0A50 ARG 25 HD2 0.03 -0.03 -0.14 -0.04 3.22 3.03 2jp0A50 ARG 25 HD3 0.03 0.04 -0.07 -0.04 3.22 3.18 2jp0A50 LEU 26 H 0.06 0.09 0.02 -0.55 8.37 7.99 2jp0A50 LEU 26 HA 0.14 0.26 0.91 -0.75 4.35 4.91 2jp0A50 LEU 26 HB2 0.12 -0.05 -0.12 -0.04 1.64 1.54 2jp0A50 LEU 26 HB3 0.23 -0.02 -0.11 -0.04 1.64 1.69 2jp0A50 LEU 26 HG 0.08 -0.01 0.00 -0.04 1.64 1.66 2jp0A50 LEU 26 HD13 0.15 0.03 0.05 -0.04 0.93 1.12 2jp0A50 LEU 26 HD23 0.05 0.04 -0.28 -0.04 0.89 0.66 2jp0A50 SER 27 H 0.04 0.38 0.10 -0.55 8.46 8.43 2jp0A50 SER 27 HA -0.14 0.16 0.76 -0.75 4.49 4.52 2jp0A50 SER 27 HB2 0.05 -0.02 -0.05 -0.04 3.95 3.90 2jp0A50 SER 27 HB3 -0.04 0.10 0.03 -0.04 3.93 3.98 2jp0A50 TRP 28 H -0.55 0.55 0.20 -0.55 7.97 7.61 2jp0A50 TRP 28 HA -0.93 0.20 0.46 -0.75 4.62 3.60 2jp0A50 TRP 28 HB2 -0.22 -0.01 0.12 -0.04 3.23 3.08 2jp0A50 TRP 28 HB3 -0.47 0.00 0.03 -0.04 3.23 2.76 2jp0A50 TRP 28 HD1 -1.40 -0.00 -0.35 -0.04 7.22 5.42 2jp0A50 TRP 28 HE1 -0.48 0.03 -0.01 -0.04 10.20 9.70 2jp0A50 TRP 28 HE3 0.28 0.03 -0.07 -0.04 7.59 7.78 2jp0A50 TRP 28 HZ2 -0.35 0.00 -0.26 -0.04 7.44 6.79 2jp0A50 TRP 28 HZ3 0.17 0.02 -0.08 -0.04 7.13 7.19 2jp0A50 TRP 28 HH2 -0.32 0.02 -0.12 -0.04 7.19 6.73 2jp0A50 TYR 29 H 0.08 0.03 -0.99 -0.55 8.29 6.86 2jp0A50 TYR 29 HA 0.11 0.19 0.80 -0.75 4.56 4.91 2jp0A50 TYR 29 HB2 0.08 -0.03 -0.06 -0.04 3.06 3.00 2jp0A50 TYR 29 HB3 0.07 0.02 0.10 -0.04 2.98 3.13 2jp0A50 TYR 29 HD2 0.08 -0.02 -0.01 -0.04 7.15 7.16 2jp0A50 TYR 29 HE2 0.10 -0.02 0.02 -0.04 6.85 6.91 2jp0A50 ASP 30 H 0.12 0.31 0.08 -0.55 8.40 8.37 2jp0A50 ASP 30 HA 0.13 0.21 0.80 -0.75 4.63 5.02 2jp0A50 ASP 30 HB2 0.16 0.08 0.22 -0.04 2.71 3.12 2jp0A50 ASP 30 HB3 0.12 -0.04 0.08 -0.04 2.70 2.81 2jp0A50 PRO 31 HA 0.10 0.15 0.32 -0.51 4.44 4.50 2jp0A50 PRO 31 HB2 0.05 0.04 0.02 -0.04 2.28 2.35 2jp0A50 PRO 31 HB3 0.06 0.04 0.11 -0.04 2.02 2.19 2jp0A50 PRO 31 HG2 0.06 0.03 0.04 -0.04 2.03 2.12 2jp0A50 PRO 31 HG3 0.06 0.05 0.08 -0.04 2.03 2.17 2jp0A50 PRO 31 HD2 0.09 0.07 0.25 -0.04 3.68 4.04 2jp0A50 PRO 31 HD3 0.09 0.23 0.25 -0.04 3.65 4.18 2jp0A50 ASP 32 H 0.11 0.04 -0.44 -0.55 8.40 7.56 2jp0A50 ASP 32 HA 0.05 0.20 0.72 -0.75 4.63 4.84 2jp0A50 ASP 32 HB2 0.09 0.00 0.02 -0.04 2.71 2.78 2jp0A50 ASP 32 HB3 0.07 0.01 0.11 -0.04 2.70 2.85 2jp0A50 PHE 33 H 0.23 0.36 -0.37 -0.55 8.34 8.01 2jp0A50 PHE 33 HA 0.04 0.09 0.69 -0.75 4.62 4.68 2jp0A50 PHE 33 HB2 0.08 -0.06 0.13 -0.04 3.15 3.26 2jp0A50 PHE 33 HB3 0.09 0.12 0.18 -0.04 3.06 3.41 2jp0A50 PHE 33 HD2 0.05 0.01 -0.13 -0.04 7.28 7.17 2jp0A50 PHE 33 HE2 -0.17 -0.04 -0.17 -0.04 7.38 6.96 2jp0A50 PHE 33 HZ -0.99 -0.06 -0.14 -0.04 7.32 6.09 2jp0A50 GLN 34 H -0.31 0.23 0.23 -0.55 8.47 8.08 2jp0A50 GLN 34 HA -0.06 0.22 0.83 -0.75 4.36 4.60 2jp0A50 GLN 34 HB2 -0.52 -0.05 0.10 -0.04 2.15 1.65 2jp0A50 GLN 34 HB3 0.01 0.00 -0.01 -0.04 2.02 1.99 2jp0A50 GLN 34 HG2 -0.17 0.09 -0.20 -0.04 2.40 2.08 2jp0A50 GLN 34 HG3 -0.38 -0.03 -0.04 -0.04 2.39 1.89 2jp0A50 GLN 34 HE21 -0.10 -0.04 -0.04 -0.04 6.97 6.74 2jp0A50 GLN 34 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.62 2jp0A50 ALA 35 H 0.12 0.35 0.19 -0.55 8.40 8.51 2jp0A50 ALA 35 HA 0.40 0.13 0.76 -0.75 4.34 4.88 2jp0A50 ALA 35 HB3 0.07 0.00 -0.12 -0.04 1.41 1.32 2jp0A50 ARG 36 H 0.17 0.70 0.33 -0.55 8.46 9.11 2jp0A50 ARG 36 HA -0.02 0.18 0.75 -0.75 4.34 4.50 2jp0A50 ARG 36 HB2 -0.21 0.05 -0.03 -0.04 1.90 1.67 2jp0A50 ARG 36 HB3 -0.23 0.08 -0.17 -0.04 1.80 1.44 2jp0A50 ARG 36 HG2 -0.88 0.01 -0.08 -0.04 1.67 0.68 2jp0A50 ARG 36 HG3 -0.37 -0.07 -0.13 -0.04 1.67 1.05 2jp0A50 ARG 36 HD2 -1.19 -0.05 -0.11 -0.04 3.22 1.83 2jp0A50 ARG 36 HD3 -0.51 0.02 -0.12 -0.04 3.22 2.58 2jp0A50 LEU 37 H -0.06 0.25 0.08 -0.55 8.37 8.10 2jp0A50 LEU 37 HA -0.04 0.28 0.78 -0.75 4.35 4.61 2jp0A50 LEU 37 HB2 -0.07 0.11 0.00 -0.04 1.64 1.64 2jp0A50 LEU 37 HB3 -0.10 -0.08 -0.26 -0.04 1.64 1.16 2jp0A50 LEU 37 HG -0.02 -0.02 -0.20 -0.04 1.64 1.36 2jp0A50 LEU 37 HD13 -0.07 0.04 -0.31 -0.04 0.93 0.55 2jp0A50 LEU 37 HD23 -0.03 -0.01 -0.29 -0.04 0.89 0.52 2jp0A50 THR 38 H -0.05 0.68 0.28 -0.55 8.28 8.64 2jp0A50 THR 38 HA -0.08 0.29 0.92 -0.75 4.39 4.76 2jp0A50 THR 38 HB -0.09 -0.16 0.15 -0.04 4.32 4.18 2jp0A50 THR 38 HG23 -0.21 0.03 -0.24 -0.04 1.22 0.75 2jp0A50 ARG 39 H -0.04 0.19 0.16 -0.55 8.46 8.22 2jp0A50 ARG 39 HA 0.00 0.04 0.33 -0.75 4.34 3.95 2jp0A50 ARG 39 HB2 0.06 0.09 0.19 -0.04 1.90 2.20 2jp0A50 ARG 39 HB3 0.04 -0.00 0.17 -0.04 1.80 1.98 2jp0A50 ARG 39 HG2 0.01 -0.05 -0.51 -0.04 1.67 1.07 2jp0A50 ARG 39 HG3 0.04 -0.02 -0.08 -0.04 1.67 1.57 2jp0A50 ARG 39 HD2 0.01 0.03 0.00 -0.04 3.22 3.22 2jp0A50 ARG 39 HD3 -0.01 -0.01 0.06 -0.04 3.22 3.22 2jp0A50 SER 40 H -0.02 0.18 -0.33 -0.55 8.46 7.75 2jp0A50 SER 40 HA 0.04 0.09 0.61 -0.75 4.49 4.47 2jp0A50 SER 40 HB2 0.03 -0.12 0.18 -0.04 3.95 4.00 2jp0A50 SER 40 HB3 0.07 0.05 -0.13 -0.04 3.93 3.88 2jp0A50 ASN 41 H 0.02 0.14 0.16 -0.55 8.53 8.30 2jp0A50 ASN 41 HA -0.01 0.23 0.82 -0.75 4.76 5.04 2jp0A50 ASN 41 HB2 0.00 -0.02 0.04 -0.04 2.88 2.86 2jp0A50 ASN 41 HB3 0.01 0.00 0.03 -0.04 2.79 2.79 2jp0A50 ASN 41 HD21 -0.01 0.00 0.08 -0.04 7.03 7.06 2jp0A50 ASN 41 HD22 -0.01 0.01 0.30 -0.04 7.74 8.00 2jp0A50 SER 42 H 0.01 -0.02 -0.00 -0.55 8.46 7.90 2jp0A50 SER 42 HA -0.00 0.07 0.71 -0.75 4.49 4.51 2jp0A50 SER 42 HB2 -0.01 0.50 0.30 -0.04 3.95 4.70 2jp0A50 SER 42 HB3 0.00 -0.03 0.09 -0.04 3.93 3.95 2jp0A50 LYS 43 H -0.02 0.19 0.19 -0.55 8.42 8.23 2jp0A50 LYS 43 HA -0.04 0.16 0.19 -0.75 4.32 3.88 2jp0A50 LYS 43 HB2 -0.02 -0.02 0.08 -0.04 1.87 1.86 2jp0A50 LYS 43 HB3 -0.03 0.08 0.11 -0.04 1.79 1.91 2jp0A50 LYS 43 HG2 -0.03 0.02 0.01 -0.04 1.46 1.41 2jp0A50 LYS 43 HG3 -0.02 0.08 0.11 -0.04 1.46 1.59 2jp0A50 LYS 43 HD2 -0.02 -0.02 0.06 -0.04 1.69 1.67 2jp0A50 LYS 43 HD3 -0.02 0.03 0.04 -0.04 1.68 1.69 2jp0A50 LYS 43 HE2 -0.02 -0.03 0.04 -0.04 2.99 2.94 2jp0A50 LYS 43 HE3 -0.02 -0.01 0.04 -0.04 2.99 2.95 2jp0A50 CYS 44 H -0.03 -0.00 -0.35 -0.55 8.50 7.57 2jp0A50 CYS 44 HA -0.04 0.26 0.84 -0.75 4.58 4.89 2jp0A50 CYS 44 HB2 -0.02 0.02 -0.04 -0.04 2.97 2.90 2jp0A50 CYS 44 HB3 -0.02 -0.07 0.03 -0.04 2.97 2.86 2jp0A50 GLN 45 H -0.07 0.41 -0.44 -0.55 8.47 7.82 2jp0A50 GLN 45 HA -0.16 0.36 0.84 -0.75 4.36 4.65 2jp0A50 GLN 45 HB2 -0.02 0.11 -0.12 -0.04 2.15 2.08 2jp0A50 GLN 45 HB3 -0.02 -0.12 0.01 -0.04 2.02 1.86 2jp0A50 GLN 45 HG2 -0.12 -0.01 -0.29 -0.04 2.40 1.94 2jp0A50 GLN 45 HG3 -0.05 0.01 -0.04 -0.04 2.39 2.27 2jp0A50 GLN 45 HE21 0.15 -0.00 -0.03 -0.04 6.97 7.04 2jp0A50 GLN 45 HE22 0.20 -0.05 -0.04 -0.04 7.69 7.76 2jp0A50 GLY 46 H -0.40 0.46 0.20 -0.55 8.43 8.14 2jp0A50 GLY 46 HA2 -0.64 0.03 0.28 -0.51 4.01 3.17 2jp0A50 GLY 46 HA3 -0.21 0.15 0.33 -0.51 4.01 3.77 2jp0A50 GLN 47 H -0.08 0.58 0.20 -0.55 8.47 8.62 2jp0A50 GLN 47 HA -0.01 0.17 0.88 -0.75 4.36 4.65 2jp0A50 GLN 47 HB2 0.04 0.06 0.06 -0.04 2.15 2.27 2jp0A50 GLN 47 HB3 0.08 0.00 -0.00 -0.04 2.02 2.06 2jp0A50 GLN 47 HG2 0.21 -0.03 -0.08 -0.04 2.40 2.46 2jp0A50 GLN 47 HG3 0.20 0.02 -0.06 -0.04 2.39 2.51 2jp0A50 GLN 47 HE21 0.13 -0.00 0.00 -0.04 6.97 7.06 2jp0A50 GLN 47 HE22 0.10 -0.07 -0.01 -0.04 7.69 7.67 2jp0A50 LEU 48 H 0.08 0.69 0.40 -0.55 8.37 9.00 2jp0A50 LEU 48 HA 0.07 0.18 0.55 -0.75 4.35 4.39 2jp0A50 LEU 48 HB2 0.14 -0.02 -0.02 -0.04 1.64 1.70 2jp0A50 LEU 48 HB3 0.20 -0.03 0.19 -0.04 1.64 1.96 2jp0A50 LEU 48 HG 0.24 -0.01 -0.34 -0.04 1.64 1.48 2jp0A50 LEU 48 HD13 0.17 0.03 -0.18 -0.04 0.93 0.90 2jp0A50 LEU 48 HD23 0.46 -0.02 -0.11 -0.04 0.89 1.18 2jp0A50 GLU 49 H 0.07 0.76 0.46 -0.55 8.60 9.35 2jp0A50 GLU 49 HA 0.18 0.22 1.04 -0.75 4.29 4.98 2jp0A50 GLU 49 HB2 -0.01 0.04 0.12 -0.04 2.09 2.20 2jp0A50 GLU 49 HB3 0.23 -0.02 -0.08 -0.04 1.99 2.08 2jp0A50 GLU 49 HG2 0.10 -0.03 -0.18 -0.04 2.34 2.19 2jp0A50 GLU 49 HG3 0.03 0.00 -0.22 -0.04 2.34 2.11 2jp0A50 VAL 50 H 0.21 0.67 0.34 -0.55 8.24 8.91 2jp0A50 VAL 50 HA 0.07 0.19 1.04 -0.75 4.13 4.68 2jp0A50 VAL 50 HB -0.41 0.08 0.01 -0.04 2.12 1.77 2jp0A50 VAL 50 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.73 2jp0A50 VAL 50 HG23 -0.03 0.01 -0.10 -0.04 0.95 0.79 2jp0A50 TYR 51 H -0.53 0.73 0.32 -0.55 8.29 8.25 2jp0A50 TYR 51 HA -0.90 0.19 0.86 -0.75 4.56 3.96 2jp0A50 TYR 51 HB2 -2.69 -0.07 -0.09 -0.04 3.06 0.17 2jp0A50 TYR 51 HB3 -0.90 -0.04 0.24 -0.04 2.98 2.24 2jp0A50 TYR 51 HD2 -1.11 -0.09 -0.13 -0.04 7.15 5.78 2jp0A50 TYR 51 HE2 -0.26 -0.05 -0.10 -0.04 6.85 6.39 2jp0A50 LEU 52 H -0.59 0.76 0.33 -0.55 8.37 8.32 2jp0A50 LEU 52 HA -0.33 0.23 0.89 -0.75 4.35 4.40 2jp0A50 LEU 52 HB2 -0.14 -0.01 0.04 -0.04 1.64 1.48 2jp0A50 LEU 52 HB3 -0.13 -0.10 0.16 -0.04 1.64 1.53 2jp0A50 LEU 52 HG -0.07 0.03 -0.24 -0.04 1.64 1.32 2jp0A50 LEU 52 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.81 2jp0A50 LEU 52 HD23 0.02 0.05 -0.09 -0.04 0.89 0.83 2jp0A50 LYS 53 H -0.21 0.16 0.13 -0.55 8.42 7.94 2jp0A50 LYS 53 HA -0.28 0.13 0.26 -0.75 4.32 3.67 2jp0A50 LYS 53 HB2 -0.09 0.02 0.13 -0.04 1.87 1.89 2jp0A50 LYS 53 HB3 -0.10 -0.03 0.08 -0.04 1.79 1.70 2jp0A50 LYS 53 HG2 -0.04 -0.01 0.01 -0.04 1.46 1.37 2jp0A50 LYS 53 HG3 -0.07 0.02 -0.06 -0.04 1.46 1.31 2jp0A50 LYS 53 HD2 -0.04 0.04 0.09 -0.04 1.69 1.73 2jp0A50 LYS 53 HD3 -0.03 0.01 0.03 -0.04 1.68 1.65 2jp0A50 LYS 53 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2jp0A50 LYS 53 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2jp0A50 ASP 54 H -0.21 -0.01 -0.34 -0.55 8.40 7.29 2jp0A50 ASP 54 HA -0.10 0.12 0.45 -0.75 4.63 4.35 2jp0A50 ASP 54 HB2 -0.04 0.02 0.05 -0.04 2.71 2.70 2jp0A50 ASP 54 HB3 -0.05 -0.05 0.02 -0.04 2.70 2.57 2jp0A50 GLY 55 H -0.47 0.23 -0.30 -0.55 8.43 7.34 2jp0A50 GLY 55 HA2 -0.25 0.06 0.25 -0.51 4.01 3.56 2jp0A50 GLY 55 HA3 -0.13 0.13 0.73 -0.51 4.01 4.23 2jp0A50 TRP 56 H 0.09 0.14 0.14 -0.55 7.97 7.80 2jp0A50 TRP 56 HA -0.03 0.34 0.77 -0.75 4.62 4.94 2jp0A50 TRP 56 HB2 -0.05 -0.03 0.07 -0.04 3.23 3.18 2jp0A50 TRP 56 HB3 -0.02 -0.01 -0.08 -0.04 3.23 3.08 2jp0A50 TRP 56 HD1 0.03 -0.01 -0.00 -0.04 7.22 7.20 2jp0A50 TRP 56 HE1 -0.01 0.02 -0.07 -0.04 10.20 10.09 2jp0A50 TRP 56 HE3 -0.01 -0.01 -0.66 -0.04 7.59 6.86 2jp0A50 TRP 56 HZ2 -0.16 0.02 -0.11 -0.04 7.44 7.15 2jp0A50 TRP 56 HZ3 -0.09 -0.02 -0.22 -0.04 7.13 6.77 2jp0A50 TRP 56 HH2 -0.11 -0.01 -0.29 -0.04 7.19 6.73 2jp0A50 HIS 57 H 0.26 0.60 0.35 -0.55 8.41 9.07 2jp0A50 HIS 57 HA 0.12 0.19 0.81 -0.75 4.63 5.00 2jp0A50 HIS 57 HB2 0.03 -0.03 -0.07 -0.04 3.26 3.15 2jp0A50 HIS 57 HB3 0.07 0.00 -0.09 -0.04 3.20 3.14 2jp0A50 HIS 57 HD2 -0.06 -0.07 -0.30 -0.04 6.97 6.49 2jp0A50 HIS 57 HE1 -0.10 0.01 -0.06 -0.04 7.75 7.56 2jp0A50 MET 58 H 0.21 0.60 0.35 -0.55 8.47 9.09 2jp0A50 MET 58 HA 0.14 0.22 0.85 -0.75 4.52 4.97 2jp0A50 MET 58 HB2 0.10 -0.07 0.07 -0.04 2.15 2.20 2jp0A50 MET 58 HB3 0.09 0.01 0.05 -0.04 2.03 2.14 2jp0A50 MET 58 HG2 0.08 0.03 -0.06 -0.04 2.63 2.64 2jp0A50 MET 58 HG3 0.10 0.03 0.00 -0.04 2.56 2.65 2jp0A50 MET 58 HE3 0.07 -0.01 -0.04 -0.04 2.10 2.08 2jp0A50 VAL 59 H 0.14 0.49 0.41 -0.55 8.24 8.72 2jp0A50 VAL 59 HA 0.04 0.22 0.99 -0.75 4.13 4.63 2jp0A50 VAL 59 HB 0.23 0.01 0.18 -0.04 2.12 2.50 2jp0A50 VAL 59 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 2jp0A50 VAL 59 HG23 0.32 0.02 -0.07 -0.04 0.95 1.18 2jp0A50 CYS 60 H -0.07 0.60 0.43 -0.55 8.50 8.91 2jp0A50 CYS 60 HA 0.04 0.20 0.93 -0.75 4.58 4.99 2jp0A50 CYS 60 HB2 -0.12 0.01 0.19 -0.04 2.97 3.02 2jp0A50 CYS 60 HB3 -0.03 -0.08 0.11 -0.04 2.97 2.93 2jp0A50 SER 61 H 0.09 0.74 0.29 -0.55 8.46 9.02 2jp0A50 SER 61 HA 0.13 0.06 0.41 -0.75 4.49 4.33 2jp0A50 SER 61 HB2 0.14 0.07 0.11 -0.04 3.95 4.22 2jp0A50 SER 61 HB3 0.15 0.01 -0.14 -0.04 3.93 3.91 2jp0A50 GLN 62 H -0.02 -0.03 -0.51 -0.55 8.47 7.37 2jp0A50 GLN 62 HA 0.02 0.36 0.65 -0.75 4.36 4.63 2jp0A50 GLN 62 HB2 -0.07 -0.09 0.03 -0.04 2.15 1.97 2jp0A50 GLN 62 HB3 -0.04 0.01 0.13 -0.04 2.02 2.08 2jp0A50 GLN 62 HG2 0.02 0.06 0.06 -0.04 2.40 2.51 2jp0A50 GLN 62 HG3 0.04 0.15 0.02 -0.04 2.39 2.56 2jp0A50 GLN 62 HE21 0.06 0.24 -0.21 -0.04 6.97 7.03 2jp0A50 GLN 62 HE22 0.13 -0.04 0.02 -0.04 7.69 7.76 2jp0A50 SER 63 H -0.18 0.20 -0.43 -0.55 8.46 7.51 2jp0A50 SER 63 HA -0.56 0.12 0.48 -0.75 4.49 3.77 2jp0A50 SER 63 HB2 -1.05 0.08 0.09 -0.04 3.95 3.02 2jp0A50 SER 63 HB3 -1.83 -0.01 0.16 -0.04 3.93 2.21 2jp0A50 TRP 64 H -0.65 0.83 0.25 -0.55 7.97 7.85 2jp0A50 TRP 64 HA -0.13 -0.04 0.12 -0.75 4.62 3.82 2jp0A50 TRP 64 HB2 -0.15 0.20 -0.21 -0.04 3.23 3.03 2jp0A50 TRP 64 HB3 -0.18 -0.03 -0.01 -0.04 3.23 2.97 2jp0A50 TRP 64 HD1 -0.26 -0.00 -0.76 -0.04 7.22 6.16 2jp0A50 TRP 64 HE1 -0.65 0.63 0.04 -0.04 10.20 10.18 2jp0A50 TRP 64 HE3 -0.10 0.17 -0.23 -0.04 7.59 7.38 2jp0A50 TRP 64 HZ2 -2.16 0.05 -0.22 -0.04 7.44 5.07 2jp0A50 TRP 64 HZ3 0.04 0.04 -0.07 -0.04 7.13 7.09 2jp0A50 TRP 64 HH2 -0.07 0.03 -0.10 -0.04 7.19 7.01 2jp0A50 GLY 65 H -0.04 0.13 -0.26 -0.55 8.43 7.72 2jp0A50 GLY 65 HA2 0.06 0.02 0.23 -0.51 4.01 3.82 2jp0A50 GLY 65 HA3 0.06 0.03 0.37 -0.51 4.01 3.96 2jp0A50 ARG 66 H 0.04 0.34 -0.43 -0.55 8.46 7.86 2jp0A50 ARG 66 HA 0.10 0.03 0.78 -0.75 4.34 4.50 2jp0A50 ARG 66 HB2 0.10 0.15 0.14 -0.04 1.90 2.26 2jp0A50 ARG 66 HB3 0.15 -0.03 0.00 -0.04 1.80 1.88 2jp0A50 ARG 66 HG2 0.12 -0.10 -0.06 -0.04 1.67 1.59 2jp0A50 ARG 66 HG3 0.18 0.19 -0.11 -0.04 1.67 1.89 2jp0A50 ARG 66 HD2 0.26 0.14 0.04 -0.04 3.22 3.62 2jp0A50 ARG 66 HD3 0.23 -0.10 -0.02 -0.04 3.22 3.28 2jp0A50 SER 67 H 0.10 0.25 0.11 -0.55 8.46 8.38 2jp0A50 SER 67 HA 0.06 0.15 0.58 -0.75 4.49 4.53 2jp0A50 SER 67 HB2 0.08 -0.02 0.03 -0.04 3.95 4.00 2jp0A50 SER 67 HB3 0.05 -0.01 0.12 -0.04 3.93 4.05 2jp0A50 SER 68 H 0.12 0.02 -0.43 -0.55 8.46 7.62 2jp0A50 SER 68 HA 0.06 0.23 0.82 -0.75 4.49 4.84 2jp0A50 SER 68 HB2 0.13 -0.00 -0.09 -0.04 3.95 3.94 2jp0A50 SER 68 HB3 0.16 0.01 -0.21 -0.04 3.93 3.85 2jp0A50 LYS 69 H 0.04 0.11 0.10 -0.55 8.42 8.11 2jp0A50 LYS 69 HA 0.01 0.12 0.45 -0.75 4.32 4.13 2jp0A50 LYS 69 HB2 -0.01 -0.00 0.13 -0.04 1.87 1.95 2jp0A50 LYS 69 HB3 0.01 -0.02 0.14 -0.04 1.79 1.89 2jp0A50 LYS 69 HG2 0.00 0.04 -0.05 -0.04 1.46 1.41 2jp0A50 LYS 69 HG3 -0.07 -0.01 0.06 -0.04 1.46 1.40 2jp0A50 LYS 69 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.62 2jp0A50 LYS 69 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 2jp0A50 LYS 69 HE2 -0.06 -0.01 0.00 -0.04 2.99 2.88 2jp0A50 LYS 69 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.91 2jp0A50 GLN 70 H 0.06 0.11 0.02 -0.55 8.47 8.11 2jp0A50 GLN 70 HA 0.15 0.14 0.62 -0.75 4.36 4.53 2jp0A50 GLN 70 HB2 0.08 0.11 -0.06 -0.04 2.15 2.24 2jp0A50 GLN 70 HB3 0.05 -0.07 0.00 -0.04 2.02 1.97 2jp0A50 GLN 70 HG2 0.10 0.07 -0.40 -0.04 2.40 2.13 2jp0A50 GLN 70 HG3 0.13 -0.03 -0.12 -0.04 2.39 2.33 2jp0A50 GLN 70 HE21 0.06 -0.05 0.10 -0.04 6.97 7.04 2jp0A50 GLN 70 HE22 0.10 -0.10 0.05 -0.04 7.69 7.69 2jp0A50 TRP 71 H 0.31 0.19 0.05 -0.55 7.97 7.98 2jp0A50 TRP 71 HA 0.04 0.16 0.86 -0.75 4.62 4.93 2jp0A50 TRP 71 HB2 0.07 0.03 0.03 -0.04 3.23 3.32 2jp0A50 TRP 71 HB3 0.06 0.03 -0.02 -0.04 3.23 3.26 2jp0A50 TRP 71 HD1 0.04 -0.02 -0.01 -0.04 7.22 7.19 2jp0A50 TRP 71 HE1 0.03 0.02 0.01 -0.04 10.20 10.21 2jp0A50 TRP 71 HE3 0.03 -0.04 -0.45 -0.04 7.59 7.09 2jp0A50 TRP 71 HZ2 0.02 0.01 -0.00 -0.04 7.44 7.42 2jp0A50 TRP 71 HZ3 0.02 0.03 -0.16 -0.04 7.13 6.98 2jp0A50 TRP 71 HH2 0.01 0.01 -0.03 -0.04 7.19 7.14 2jp0A50 GLU 72 H -0.92 0.16 0.06 -0.55 8.60 7.35 2jp0A50 GLU 72 HA -0.06 0.12 0.19 -0.75 4.29 3.79 2jp0A50 GLU 72 HB2 -0.37 0.01 0.12 -0.04 2.09 1.81 2jp0A50 GLU 72 HB3 -0.53 -0.00 0.22 -0.04 1.99 1.64 2jp0A50 GLU 72 HG2 -0.10 0.01 0.08 -0.04 2.34 2.29 2jp0A50 GLU 72 HG3 -0.11 0.02 0.03 -0.04 2.34 2.24 2jp0A50 ASP 73 H 0.29 0.71 -0.15 -0.55 8.40 8.70 2jp0A50 ASP 73 HA 0.14 0.10 0.30 -0.75 4.63 4.42 2jp0A50 ASP 73 HB2 0.46 0.23 0.05 -0.04 2.71 3.41 2jp0A50 ASP 73 HB3 0.45 -0.03 0.03 -0.04 2.70 3.10 2jp0A50 PRO 74 HA 0.08 0.16 0.66 -0.51 4.44 4.82 2jp0A50 PRO 74 HB2 0.01 0.03 -0.26 -0.04 2.28 2.01 2jp0A50 PRO 74 HB3 0.07 -0.01 -0.23 -0.04 2.02 1.81 2jp0A50 PRO 74 HG2 0.02 0.24 -0.36 -0.04 2.03 1.89 2jp0A50 PRO 74 HG3 0.04 0.14 -0.33 -0.04 2.03 1.84 2jp0A50 PRO 74 HD2 0.06 0.11 0.11 -0.04 3.68 3.91 2jp0A50 PRO 74 HD3 0.08 0.14 0.00 -0.04 3.65 3.82 2jp0A50 SER 75 H 0.05 0.10 -0.19 -0.55 8.46 7.88 2jp0A50 SER 75 HA -0.04 0.18 0.15 -0.75 4.49 4.02 2jp0A50 SER 75 HB2 0.03 0.02 -0.06 -0.04 3.95 3.89 2jp0A50 SER 75 HB3 0.00 0.05 0.07 -0.04 3.93 4.02 2jp0A50 GLN 76 H -0.01 0.11 -0.51 -0.55 8.47 7.51 2jp0A50 GLN 76 HA 0.04 0.09 0.29 -0.75 4.36 4.02 2jp0A50 GLN 76 HB2 0.20 0.03 -0.10 -0.04 2.15 2.24 2jp0A50 GLN 76 HB3 0.35 0.03 0.04 -0.04 2.02 2.40 2jp0A50 GLN 76 HG2 0.08 -0.05 -0.07 -0.04 2.40 2.32 2jp0A50 GLN 76 HG3 0.09 0.05 -0.04 -0.04 2.39 2.45 2jp0A50 GLN 76 HE21 0.12 0.04 -0.00 -0.04 6.97 7.09 2jp0A50 GLN 76 HE22 0.08 0.01 -0.02 -0.04 7.69 7.71 2jp0A50 ALA 77 H -0.41 0.42 -0.58 -0.55 8.40 7.28 2jp0A50 ALA 77 HA -1.96 0.13 0.53 -0.75 4.34 2.29 2jp0A50 ALA 77 HB3 -0.70 0.02 0.08 -0.04 1.41 0.77 2jp0A50 SER 78 H -0.37 0.32 -0.73 -0.55 8.46 7.14 2jp0A50 SER 78 HA -0.14 0.05 0.35 -0.75 4.49 4.00 2jp0A50 SER 78 HB2 -0.03 -0.02 0.12 -0.04 3.95 3.98 2jp0A50 SER 78 HB3 -0.04 -0.01 0.07 -0.04 3.93 3.92 2jp0A50 LYS 79 H -0.24 0.23 -0.05 -0.55 8.42 7.80 2jp0A50 LYS 79 HA -0.02 0.04 0.23 -0.75 4.32 3.81 2jp0A50 LYS 79 HB2 -0.06 0.33 0.11 -0.04 1.87 2.21 2jp0A50 LYS 79 HB3 0.05 0.03 0.05 -0.04 1.79 1.87 2jp0A50 LYS 79 HG2 0.06 -0.02 -0.00 -0.04 1.46 1.46 2jp0A50 LYS 79 HG3 0.09 -0.07 0.09 -0.04 1.46 1.53 2jp0A50 LYS 79 HD2 0.25 -0.02 0.13 -0.04 1.69 2.02 2jp0A50 LYS 79 HD3 0.13 0.02 -0.08 -0.04 1.68 1.71 2jp0A50 LYS 79 HE2 0.11 -0.03 0.01 -0.04 2.99 3.04 2jp0A50 LYS 79 HE3 0.28 -0.05 0.05 -0.04 2.99 3.23 2jp0A50 VAL 80 H -0.24 0.15 -0.69 -0.55 8.24 6.91 2jp0A50 VAL 80 HA 0.06 0.16 0.54 -0.75 4.13 4.13 2jp0A50 VAL 80 HB -0.16 0.14 0.11 -0.04 2.12 2.16 2jp0A50 VAL 80 HG13 0.07 -0.00 -0.22 -0.04 0.97 0.78 2jp0A50 VAL 80 HG23 0.01 -0.02 -0.05 -0.04 0.95 0.85 2jp0A50 CYS 81 H -0.11 0.40 0.02 -0.55 8.50 8.26 2jp0A50 CYS 81 HA -0.03 0.05 0.31 -0.75 4.58 4.16 2jp0A50 CYS 81 HB2 -0.07 0.03 0.04 -0.04 2.97 2.94 2jp0A50 CYS 81 HB3 -0.04 0.19 -0.10 -0.04 2.97 2.98 2jp0A50 GLN 82 H -0.04 0.49 -0.18 -0.55 8.47 8.19 2jp0A50 GLN 82 HA -0.01 0.15 0.41 -0.75 4.36 4.16 2jp0A50 GLN 82 HB2 -0.02 0.02 0.02 -0.04 2.15 2.13 2jp0A50 GLN 82 HB3 -0.01 -0.01 0.04 -0.04 2.02 2.00 2jp0A50 GLN 82 HG2 0.01 -0.05 -0.05 -0.04 2.40 2.27 2jp0A50 GLN 82 HG3 0.01 0.03 -0.18 -0.04 2.39 2.20 2jp0A50 GLN 82 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 2jp0A50 GLN 82 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63 2jp0A50 ARG 83 H 0.01 0.37 -0.36 -0.55 8.46 7.93 2jp0A50 ARG 83 HA 0.02 0.05 0.51 -0.75 4.34 4.16 2jp0A50 ARG 83 HB2 0.05 0.29 0.23 -0.04 1.90 2.43 2jp0A50 ARG 83 HB3 0.05 -0.04 0.15 -0.04 1.80 1.91 2jp0A50 ARG 83 HG2 0.04 -0.09 0.02 -0.04 1.67 1.59 2jp0A50 ARG 83 HG3 0.07 0.03 0.06 -0.04 1.67 1.78 2jp0A50 ARG 83 HD2 0.04 0.01 0.08 -0.04 3.22 3.30 2jp0A50 ARG 83 HD3 0.03 0.00 0.09 -0.04 3.22 3.30 2jp0A50 LEU 84 H 0.00 0.20 -0.65 -0.55 8.37 7.37 2jp0A50 LEU 84 HA -0.00 0.14 0.87 -0.75 4.35 4.60 2jp0A50 LEU 84 HB2 -0.01 0.01 0.08 -0.04 1.64 1.68 2jp0A50 LEU 84 HB3 -0.02 0.01 0.16 -0.04 1.64 1.75 2jp0A50 LEU 84 HG 0.02 0.29 -0.06 -0.04 1.64 1.85 2jp0A50 LEU 84 HD13 -0.00 -0.05 -0.14 -0.04 0.93 0.69 2jp0A50 LEU 84 HD23 0.00 0.05 0.09 -0.04 0.89 0.99 2jp0A50 ASN 85 H -0.00 0.31 -0.40 -0.55 8.53 7.89 2jp0A50 ASN 85 HA -0.00 0.07 0.35 -0.75 4.76 4.42 2jp0A50 ASN 85 HB2 -0.01 0.20 -0.05 -0.04 2.88 2.98 2jp0A50 ASN 85 HB3 -0.01 -0.10 0.23 -0.04 2.79 2.88 2jp0A50 ASN 85 HD21 -0.00 -0.04 -0.04 -0.04 7.03 6.90 2jp0A50 ASN 85 HD22 -0.01 -0.00 -0.08 -0.04 7.74 7.60 2jp0A50 CYS 86 H -0.01 0.59 0.01 -0.55 8.50 8.54 2jp0A50 CYS 86 HA -0.01 0.15 0.82 -0.75 4.58 4.78 2jp0A50 CYS 86 HB2 -0.02 0.02 -0.01 -0.04 2.97 2.92 2jp0A50 CYS 86 HB3 -0.02 -0.15 0.00 -0.04 2.97 2.76 2jp0A50 GLY 87 H -0.01 0.20 0.01 -0.55 8.43 8.08 2jp0A50 GLY 87 HA2 -0.01 0.13 0.68 -0.51 4.01 4.30 2jp0A50 GLY 87 HA3 -0.01 0.10 0.41 -0.51 4.01 4.00 2jp0A50 ASP 88 H -0.02 0.09 0.14 -0.55 8.40 8.07 2jp0A50 ASP 88 HA -0.04 0.12 0.30 -0.75 4.63 4.26 2jp0A50 ASP 88 HB2 -0.03 0.09 0.03 -0.04 2.71 2.77 2jp0A50 ASP 88 HB3 -0.02 0.00 0.12 -0.04 2.70 2.76 2jp0A50 PRO 89 HA -0.04 0.03 0.40 -0.51 4.44 4.32 2jp0A50 PRO 89 HB2 -0.06 -0.00 -0.26 -0.04 2.28 1.92 2jp0A50 PRO 89 HB3 -0.11 0.02 -0.01 -0.04 2.02 1.89 2jp0A50 PRO 89 HG2 -0.08 -0.08 -0.05 -0.04 2.03 1.79 2jp0A50 PRO 89 HG3 -0.18 -0.06 -0.30 -0.04 2.03 1.45 2jp0A50 PRO 89 HD2 -0.06 0.05 0.17 -0.04 3.68 3.80 2jp0A50 PRO 89 HD3 -0.09 0.18 0.10 -0.04 3.65 3.80 2jp0A50 LEU 90 H -0.01 0.70 0.50 -0.55 8.37 9.02 2jp0A50 LEU 90 HA 0.01 0.10 0.63 -0.75 4.35 4.33 2jp0A50 LEU 90 HB2 0.00 -0.01 -0.11 -0.04 1.64 1.48 2jp0A50 LEU 90 HB3 0.02 0.01 -0.05 -0.04 1.64 1.57 2jp0A50 LEU 90 HG 0.01 -0.05 -0.06 -0.04 1.64 1.50 2jp0A50 LEU 90 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 2jp0A50 LEU 90 HD23 0.00 0.00 -0.05 -0.04 0.89 0.81 2jp0A50 SER 91 H 0.02 0.50 0.35 -0.55 8.46 8.79 2jp0A50 SER 91 HA 0.05 0.17 0.86 -0.75 4.49 4.82 2jp0A50 SER 91 HB2 0.08 -0.05 -0.01 -0.04 3.95 3.92 2jp0A50 SER 91 HB3 0.08 0.05 0.07 -0.04 3.93 4.08 2jp0A50 LEU 92 H 0.09 0.28 0.22 -0.55 8.37 8.42 2jp0A50 LEU 92 HA 0.11 0.34 0.84 -0.75 4.35 4.89 2jp0A50 LEU 92 HB2 0.09 -0.00 -0.18 -0.04 1.64 1.51 2jp0A50 LEU 92 HB3 0.14 -0.00 -0.02 -0.04 1.64 1.71 2jp0A50 LEU 92 HG 0.20 -0.12 0.23 -0.04 1.64 1.92 2jp0A50 LEU 92 HD13 0.18 0.07 0.08 -0.04 0.93 1.21 2jp0A50 LEU 92 HD23 0.23 -0.01 0.03 -0.04 0.89 1.09 2jp0A50 GLY 93 H 0.18 0.22 0.32 -0.55 8.43 8.60 2jp0A50 GLY 93 HA2 0.16 0.05 0.40 -0.51 4.01 4.11 2jp0A50 GLY 93 HA3 0.13 0.26 1.00 -0.51 4.01 4.90 2jp0A50 PRO 94 HA 0.17 0.24 0.60 -0.51 4.44 4.94 2jp0A50 PRO 94 HB2 0.07 -0.00 0.00 -0.04 2.28 2.32 2jp0A50 PRO 94 HB3 0.07 -0.03 0.04 -0.04 2.02 2.06 2jp0A50 PRO 94 HG2 0.01 0.02 0.12 -0.04 2.03 2.13 2jp0A50 PRO 94 HG3 -0.04 0.04 0.11 -0.04 2.03 2.10 2jp0A50 PRO 94 HD2 0.08 0.11 0.16 -0.04 3.68 3.98 2jp0A50 PRO 94 HD3 0.08 0.48 0.27 -0.04 3.65 4.44 2jp0A50 PHE 95 H 0.27 0.44 0.28 -0.55 8.34 8.78 2jp0A50 PHE 95 HA 0.06 0.13 0.36 -0.75 4.62 4.42 2jp0A50 PHE 95 HB2 0.07 -0.07 0.01 -0.04 3.15 3.12 2jp0A50 PHE 95 HB3 0.07 -0.03 -0.04 -0.04 3.06 3.02 2jp0A50 PHE 95 HD2 0.04 -0.01 -0.24 -0.04 7.28 7.04 2jp0A50 PHE 95 HE2 0.03 0.01 -0.12 -0.04 7.38 7.25 2jp0A50 PHE 95 HZ 0.02 0.00 -0.13 -0.04 7.32 7.18 2jp0A50 LEU 96 H 0.22 0.19 0.12 -0.55 8.37 8.35 2jp0A50 LEU 96 HA -0.01 0.24 0.84 -0.75 4.35 4.67 2jp0A50 LEU 96 HB2 0.19 -0.06 -0.02 -0.04 1.64 1.71 2jp0A50 LEU 96 HB3 0.08 0.00 -0.04 -0.04 1.64 1.64 2jp0A50 LEU 96 HG 0.15 -0.04 -0.46 -0.04 1.64 1.25 2jp0A50 LEU 96 HD13 0.20 0.00 -0.04 -0.04 0.93 1.05 2jp0A50 LEU 96 HD23 -0.12 0.05 0.04 -0.04 0.89 0.82 2jp0A50 LYS 97 H 0.05 0.25 0.04 -0.55 8.42 8.20 2jp0A50 LYS 97 HA 0.07 0.10 0.88 -0.75 4.32 4.61 2jp0A50 LYS 97 HB2 0.02 0.04 0.19 -0.04 1.87 2.09 2jp0A50 LYS 97 HB3 0.04 0.04 0.13 -0.04 1.79 1.96 2jp0A50 LYS 97 HG2 0.11 0.03 0.00 -0.04 1.46 1.56 2jp0A50 LYS 97 HG3 0.23 -0.00 -0.11 -0.04 1.46 1.54 2jp0A50 LYS 97 HD2 0.06 -0.13 -0.06 -0.04 1.69 1.52 2jp0A50 LYS 97 HD3 0.03 0.03 0.02 -0.04 1.68 1.72 2jp0A50 LYS 97 HE2 0.07 -0.01 -0.04 -0.04 2.99 2.98 2jp0A50 LYS 97 HE3 0.12 0.02 -0.12 -0.04 2.99 2.97 2jp0A50 THR 98 H 0.08 0.25 -0.24 -0.55 8.28 7.82 2jp0A50 THR 98 HA 0.07 0.11 0.37 -0.75 4.39 4.17 2jp0A50 THR 98 HB 0.06 -0.08 0.06 -0.04 4.32 4.32 2jp0A50 THR 98 HG23 0.05 0.02 -0.07 -0.04 1.22 1.18 2jp0A50 TYR 99 H 0.07 0.02 -0.15 -0.55 8.29 7.68 2jp0A50 TYR 99 HA -0.07 0.07 0.32 -0.75 4.56 4.13 2jp0A50 TYR 99 HB2 -0.04 0.09 -0.34 -0.04 3.06 2.72 2jp0A50 TYR 99 HB3 -0.02 0.10 0.18 -0.04 2.98 3.20 2jp0A50 TYR 99 HD2 -0.08 -0.02 0.07 -0.04 7.15 7.08 2jp0A50 TYR 99 HE2 -0.05 -0.03 0.01 -0.04 6.85 6.74 2jp0A50 THR 100 H -0.03 0.03 -0.19 -0.55 8.28 7.53 2jp0A50 THR 100 HA -0.01 0.24 0.73 -0.75 4.39 4.59 2jp0A50 THR 100 HB 0.03 -0.11 0.05 -0.04 4.32 4.25 2jp0A50 THR 100 HG23 0.03 -0.03 -0.05 -0.04 1.22 1.13 2jp0A50 PRO 101 HA -0.09 0.05 0.50 -0.51 4.44 4.39 2jp0A50 PRO 101 HB2 -0.12 0.03 0.15 -0.04 2.28 2.30 2jp0A50 PRO 101 HB3 -0.15 0.11 -0.01 -0.04 2.02 1.92 2jp0A50 PRO 101 HG2 -0.14 0.01 -0.16 -0.04 2.03 1.69 2jp0A50 PRO 101 HG3 -0.23 0.06 -0.15 -0.04 2.03 1.68 2jp0A50 PRO 101 HD2 -0.07 0.14 -0.03 -0.04 3.68 3.68 2jp0A50 PRO 101 HD3 -0.16 0.19 -0.20 -0.04 3.65 3.44 2jp0A50 GLN 102 H 0.02 0.41 -0.16 -0.55 8.47 8.20 2jp0A50 GLN 102 HA 0.11 0.26 0.91 -0.75 4.36 4.88 2jp0A50 GLN 102 HB2 0.06 0.00 -0.04 -0.04 2.15 2.13 2jp0A50 GLN 102 HB3 0.07 0.03 0.03 -0.04 2.02 2.10 2jp0A50 GLN 102 HG2 0.02 -0.10 -0.33 -0.04 2.40 1.95 2jp0A50 GLN 102 HG3 0.03 0.02 -0.09 -0.04 2.39 2.32 2jp0A50 GLN 102 HE21 0.00 -0.03 -0.17 -0.04 6.97 6.72 2jp0A50 GLN 102 HE22 0.01 0.01 -0.10 -0.04 7.69 7.56 2jp0A50 SER 103 H 0.11 0.05 0.20 -0.55 8.46 8.27 2jp0A50 SER 103 HA 0.36 0.25 0.78 -0.75 4.49 5.12 2jp0A50 SER 103 HB2 0.11 -0.04 0.08 -0.04 3.95 4.06 2jp0A50 SER 103 HB3 0.11 0.07 0.21 -0.04 3.93 4.27 2jp0A50 SER 104 H 0.09 0.10 0.05 -0.55 8.46 8.15 2jp0A50 SER 104 HA 0.10 0.25 0.93 -0.75 4.49 5.01 2jp0A50 SER 104 HB2 -0.03 0.02 -0.05 -0.04 3.95 3.85 2jp0A50 SER 104 HB3 0.02 -0.01 0.01 -0.04 3.93 3.90 2jp0A50 ILE 105 H 0.02 0.92 0.46 -0.55 8.25 9.10 2jp0A50 ILE 105 HA -0.09 0.02 1.11 -0.75 4.18 4.47 2jp0A50 ILE 105 HB -0.09 0.01 -0.10 -0.04 1.89 1.66 2jp0A50 ILE 105 HG12 0.06 0.20 -0.14 -0.04 1.49 1.57 2jp0A50 ILE 105 HG13 -0.01 -0.13 -0.19 -0.04 1.21 0.84 2jp0A50 ILE 105 HG23 -0.24 -0.01 -0.32 -0.04 0.93 0.33 2jp0A50 ILE 105 HD13 0.07 -0.00 -0.19 -0.04 0.88 0.72 2jp0A50 ILE 106 H -0.16 0.83 0.36 -0.55 8.25 8.73 2jp0A50 ILE 106 HA -0.33 0.10 0.95 -0.75 4.18 4.16 2jp0A50 ILE 106 HB -0.21 -0.03 -0.05 -0.04 1.89 1.57 2jp0A50 ILE 106 HG12 -0.66 0.09 -0.14 -0.04 1.49 0.73 2jp0A50 ILE 106 HG13 -0.34 -0.06 -0.05 -0.04 1.21 0.73 2jp0A50 ILE 106 HG23 -0.25 0.03 -0.06 -0.04 0.93 0.61 2jp0A50 ILE 106 HD13 -0.22 0.04 -0.14 -0.04 0.88 0.52 2jp0A50 CYS 107 H -0.73 0.13 0.22 -0.55 8.50 7.57 2jp0A50 CYS 107 HA -0.40 0.18 1.09 -0.75 4.58 4.71 2jp0A50 CYS 107 HB2 -1.61 -0.07 0.08 -0.04 2.97 1.33 2jp0A50 CYS 107 HB3 -0.62 0.22 0.06 -0.04 2.97 2.59 2jp0A50 TYR 108 H -0.14 0.84 0.43 -0.55 8.29 8.87 2jp0A50 TYR 108 HA -0.15 0.03 0.93 -0.75 4.56 4.61 2jp0A50 TYR 108 HB2 -0.08 0.08 0.05 -0.04 3.06 3.08 2jp0A50 TYR 108 HB3 -0.06 -0.03 0.10 -0.04 2.98 2.95 2jp0A50 TYR 108 HD2 -0.08 0.01 -0.05 -0.04 7.15 6.99 2jp0A50 TYR 108 HE2 -0.07 0.01 -0.08 -0.04 6.85 6.67 2jp0A50 GLY 109 H 0.15 0.15 0.12 -0.55 8.43 8.31 2jp0A50 GLY 109 HA2 0.06 0.04 0.31 -0.51 4.01 3.90 2jp0A50 GLY 109 HA3 0.07 0.13 0.82 -0.51 4.01 4.53 2jp0A50 GLN 110 H 0.03 0.17 0.18 -0.55 8.47 8.31 2jp0A50 GLN 110 HA -0.07 0.16 0.69 -0.75 4.36 4.39 2jp0A50 GLN 110 HB2 -0.09 -0.05 0.09 -0.04 2.15 2.07 2jp0A50 GLN 110 HB3 -0.12 0.09 -0.03 -0.04 2.02 1.91 2jp0A50 GLN 110 HG2 -0.03 -0.07 -0.05 -0.04 2.40 2.21 2jp0A50 GLN 110 HG3 -0.04 0.03 -0.01 -0.04 2.39 2.33 2jp0A50 GLN 110 HE21 -0.06 0.00 -0.01 -0.04 6.97 6.86 2jp0A50 GLN 110 HE22 -0.05 0.02 -0.01 -0.04 7.69 7.61 2jp0A50 LEU 111 H -0.28 0.19 0.15 -0.55 8.37 7.89 2jp0A50 LEU 111 HA -1.89 0.02 0.36 -0.75 4.35 2.08 2jp0A50 LEU 111 HB2 -0.41 0.10 0.12 -0.04 1.64 1.40 2jp0A50 LEU 111 HB3 -0.36 -0.02 0.17 -0.04 1.64 1.40 2jp0A50 LEU 111 HG -0.37 -0.02 -0.28 -0.04 1.64 0.93 2jp0A50 LEU 111 HD13 -0.83 0.00 -0.06 -0.04 0.93 0.01 2jp0A50 LEU 111 HD23 -0.20 0.01 -0.02 -0.04 0.89 0.64 2jp0A50 GLY 112 H -2.51 0.19 0.17 -0.55 8.43 5.73 2jp0A50 GLY 112 HA2 -3.17 -0.00 0.28 -0.51 4.01 0.61 2jp0A50 GLY 112 HA3 -0.97 0.23 0.84 -0.51 4.01 3.60 2jp0A50 SER 113 H -0.61 0.61 0.02 -0.55 8.46 7.93 2jp0A50 SER 113 HA -0.21 0.13 1.02 -0.75 4.49 4.67 2jp0A50 SER 113 HB2 -0.13 0.01 0.03 -0.04 3.95 3.81 2jp0A50 SER 113 HB3 -0.06 0.04 0.21 -0.04 3.93 4.08 2jp0A50 PHE 114 H 0.11 0.82 0.32 -0.55 8.34 9.05 2jp0A50 PHE 114 HA 0.05 0.16 0.77 -0.75 4.62 4.85 2jp0A50 PHE 114 HB2 0.11 0.03 -0.10 -0.04 3.15 3.15 2jp0A50 PHE 114 HB3 0.11 -0.01 0.07 -0.04 3.06 3.19 2jp0A50 PHE 114 HD2 -0.16 -0.01 -0.18 -0.04 7.28 6.89 2jp0A50 PHE 114 HE2 -0.15 -0.01 -0.12 -0.04 7.38 7.06 2jp0A50 PHE 114 HZ 0.50 0.01 -0.13 -0.04 7.32 7.66 2jp0A50 SER 115 H 0.05 0.10 -0.10 -0.55 8.46 7.96 2jp0A50 SER 115 HA 0.07 0.15 0.63 -0.75 4.49 4.58 2jp0A50 SER 115 HB2 0.02 0.02 0.07 -0.04 3.95 4.02 2jp0A50 SER 115 HB3 0.03 0.06 0.15 -0.04 3.93 4.13 2jp0A50 ASN 116 H 0.03 0.08 -0.35 -0.55 8.53 7.74 2jp0A50 ASN 116 HA 0.02 0.23 0.85 -0.75 4.76 5.11 2jp0A50 ASN 116 HB2 0.03 0.06 0.12 -0.04 2.88 3.05 2jp0A50 ASN 116 HB3 0.05 -0.03 0.08 -0.04 2.79 2.85 2jp0A50 ASN 116 HD21 0.01 0.02 -0.05 -0.04 7.03 6.96 2jp0A50 ASN 116 HD22 0.02 -0.05 -0.05 -0.04 7.74 7.62 2jp0A50 CYS 117 H 0.01 0.28 -0.06 -0.55 8.50 8.19 2jp0A50 CYS 117 HA -0.09 0.15 1.09 -0.75 4.58 4.98 2jp0A50 CYS 117 HB2 -0.01 0.04 -0.10 -0.04 2.97 2.86 2jp0A50 CYS 117 HB3 -0.09 -0.00 -0.15 -0.04 2.97 2.69 2jp0A50 SER 118 H -0.09 0.75 0.34 -0.55 8.46 8.91 2jp0A50 SER 118 HA -0.00 0.16 0.84 -0.75 4.49 4.74 2jp0A50 SER 118 HB2 0.08 0.02 -0.15 -0.04 3.95 3.86 2jp0A50 SER 118 HB3 0.08 -0.01 -0.01 -0.04 3.93 3.95 2jp0A50 HIS 119 H 0.05 0.16 0.10 -0.55 8.41 8.18 2jp0A50 HIS 119 HA -0.13 0.09 0.58 -0.75 4.63 4.41 2jp0A50 HIS 119 HB2 -0.10 -0.01 0.07 -0.04 3.26 3.19 2jp0A50 HIS 119 HB3 -0.05 -0.03 0.10 -0.04 3.20 3.18 2jp0A50 HIS 119 HD2 -0.11 -0.01 -0.22 -0.04 6.97 6.59 2jp0A50 HIS 119 HE1 0.01 0.03 -0.09 -0.04 7.75 7.65 2jp0A50 SER 120 H -0.22 0.53 0.38 -0.55 8.46 8.60 2jp0A50 SER 120 HA -0.13 0.03 0.35 -0.75 4.49 3.98 2jp0A50 SER 120 HB2 -0.14 -0.06 -0.17 -0.04 3.95 3.53 2jp0A50 SER 120 HB3 -0.16 0.00 -0.07 -0.04 3.93 3.66 2jp0A50 ARG 121 H -0.12 0.20 0.12 -0.55 8.46 8.10 2jp0A50 ARG 121 HA -0.18 0.28 0.83 -0.75 4.34 4.52 2jp0A50 ARG 121 HB2 -0.05 -0.03 0.17 -0.04 1.90 1.95 2jp0A50 ARG 121 HB3 -0.05 0.00 0.16 -0.04 1.80 1.87 2jp0A50 ARG 121 HG2 -0.12 0.06 -0.21 -0.04 1.67 1.37 2jp0A50 ARG 121 HG3 -0.07 0.18 -0.06 -0.04 1.67 1.68 2jp0A50 ARG 121 HD2 0.08 -0.01 -0.02 -0.04 3.22 3.23 2jp0A50 ARG 121 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 2jp0A50 ASN 122 H -0.14 0.28 -0.53 -0.55 8.53 7.60 2jp0A50 ASN 122 HA -0.08 0.19 0.85 -0.75 4.76 4.96 2jp0A50 ASN 122 HB2 -0.08 0.01 -0.13 -0.04 2.88 2.64 2jp0A50 ASN 122 HB3 -0.06 -0.07 -0.06 -0.04 2.79 2.56 2jp0A50 ASN 122 HD21 -0.07 -0.10 -0.19 -0.04 7.03 6.63 2jp0A50 ASN 122 HD22 -0.03 0.07 -0.15 -0.04 7.74 7.59 2jp0A50 ASP 123 H -0.11 0.22 0.09 -0.55 8.40 8.05 2jp0A50 ASP 123 HA -0.36 0.13 0.48 -0.75 4.63 4.13 2jp0A50 ASP 123 HB2 -0.51 0.05 0.09 -0.04 2.71 2.30 2jp0A50 ASP 123 HB3 -0.19 0.05 0.08 -0.04 2.70 2.59 2jp0A50 MET 124 H -0.10 0.01 -0.35 -0.55 8.47 7.48 2jp0A50 MET 124 HA -0.04 0.16 0.50 -0.75 4.52 4.39 2jp0A50 MET 124 HB2 -0.01 -0.02 0.08 -0.04 2.15 2.16 2jp0A50 MET 124 HB3 0.04 0.05 0.12 -0.04 2.03 2.19 2jp0A50 MET 124 HG2 0.03 0.05 -0.04 -0.04 2.63 2.64 2jp0A50 MET 124 HG3 -0.02 -0.09 -0.01 -0.04 2.56 2.40 2jp0A50 MET 124 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 2jp0A50 CYS 125 H -0.20 0.55 -0.69 -0.55 8.50 7.61 2jp0A50 CYS 125 HA -0.01 0.13 0.91 -0.75 4.58 4.85 2jp0A50 CYS 125 HB2 -0.12 0.29 -0.14 -0.04 2.97 2.95 2jp0A50 CYS 125 HB3 -0.09 -0.08 -0.09 -0.04 2.97 2.67 2jp0A50 HIS 126 H 0.14 0.18 0.11 -0.55 8.41 8.29 2jp0A50 HIS 126 HA 0.06 0.15 0.98 -0.75 4.63 5.07 2jp0A50 HIS 126 HB2 0.05 -0.01 0.11 -0.04 3.26 3.37 2jp0A50 HIS 126 HB3 0.07 0.06 -0.00 -0.04 3.20 3.28 2jp0A50 HIS 126 HD2 0.06 0.01 -0.10 -0.04 6.97 6.90 2jp0A50 HIS 126 HE1 0.07 0.01 -0.09 -0.04 7.75 7.69 2jp0A50 SER 127 H 0.12 0.25 0.28 -0.55 8.46 8.56 2jp0A50 SER 127 HA 0.09 0.12 0.51 -0.75 4.49 4.45 2jp0A50 SER 127 HB2 0.14 -0.01 0.22 -0.04 3.95 4.26 2jp0A50 SER 127 HB3 0.11 0.08 0.10 -0.04 3.93 4.18 2jp0A50 LEU 128 H 0.12 0.84 0.54 -0.55 8.37 9.33 2jp0A50 LEU 128 HA 0.18 0.25 0.67 -0.75 4.35 4.70 2jp0A50 LEU 128 HB2 0.17 -0.07 -0.18 -0.04 1.64 1.52 2jp0A50 LEU 128 HB3 0.20 -0.00 0.21 -0.04 1.64 2.01 2jp0A50 LEU 128 HG 0.24 0.03 -0.18 -0.04 1.64 1.69 2jp0A50 LEU 128 HD13 0.26 0.04 0.14 -0.04 0.93 1.32 2jp0A50 LEU 128 HD23 0.47 -0.01 -0.06 -0.04 0.89 1.24 2jp0A50 GLY 129 H 0.20 0.95 0.55 -0.55 8.43 9.58 2jp0A50 GLY 129 HA2 0.01 0.21 1.18 -0.51 4.01 4.90 2jp0A50 GLY 129 HA3 0.18 -0.03 0.31 -0.51 4.01 3.96 2jp0A50 LEU 130 H -0.15 0.56 0.27 -0.55 8.37 8.51 2jp0A50 LEU 130 HA 0.04 0.25 1.07 -0.75 4.35 4.95 2jp0A50 LEU 130 HB2 0.07 -0.03 -0.13 -0.04 1.64 1.51 2jp0A50 LEU 130 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.57 2jp0A50 LEU 130 HG -0.03 -0.01 -0.35 -0.04 1.64 1.22 2jp0A50 LEU 130 HD13 -0.01 0.07 0.07 -0.04 0.93 1.01 2jp0A50 LEU 130 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.70 2jp0A50 THR 131 H 0.02 0.71 0.20 -0.55 8.28 8.66 2jp0A50 THR 131 HA -0.04 0.29 1.12 -0.75 4.39 5.01 2jp0A50 THR 131 HB 0.04 -0.17 0.20 -0.04 4.32 4.36 2jp0A50 THR 131 HG23 0.03 0.03 -0.07 -0.04 1.22 1.17 2jp0A50 CYS 132 H -0.03 0.82 0.22 -0.55 8.50 8.97 2jp0A50 CYS 132 HA -0.02 -0.04 0.69 -0.75 4.58 4.45 2jp0A50 CYS 132 HB2 -0.03 -0.01 0.03 -0.04 2.97 2.92 2jp0A50 CYS 132 HB3 -0.03 0.35 -0.02 -0.04 2.97 3.23 2jp0A50 LEU 133 H -0.02 0.54 -0.27 -0.55 8.37 8.07 2jp0A50 LEU 133 HA -0.00 -0.01 0.32 -0.75 4.35 3.91 2jp0A50 LEU 133 HB2 -0.01 0.35 0.07 -0.04 1.64 2.02 2jp0A50 LEU 133 HB3 -0.01 -0.15 0.19 -0.04 1.64 1.62 2jp0A50 LEU 133 HG -0.00 0.02 -0.01 -0.04 1.64 1.61 2jp0A50 LEU 133 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.89 2jp0A50 LEU 133 HD23 -0.00 -0.01 -0.15 -0.04 0.89 0.69 2jp0A50 GLU 134 H 0.00 0.29 0.24 -0.55 8.60 8.59 2jp0A50 GLU 134 HA -0.00 0.11 0.31 -0.75 4.29 3.96 2jp0A50 GLU 134 HB2 -0.01 0.07 -0.23 -0.04 2.09 1.88 2jp0A50 GLU 134 HB3 -0.01 0.05 -0.09 -0.04 1.99 1.90 2jp0A50 GLU 134 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.24 2jp0A50 GLU 134 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.30