============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 1 1.040 97.421 -38.665 -38.897 -99.200 -91.000 TRP6 1 1.020 95.550 -37.871 -40.122 -99.200 -91.000 TYR 4 0.840 99.090 -29.796 -34.383 -99.200 -91.000 TYR 12 0.840 100.938 -36.836 -13.732 -99.200 -91.000 PHE 19 1.000 109.400 -31.069 3.280 -99.200 -91.000 PHE 20 1.000 105.450 -28.000 0.729 -99.200 -91.000 PHE 23 1.000 107.508 -35.951 5.165 -99.200 -91.000 PHE 27 1.000 97.379 -35.080 4.361 -99.200 -91.000 PHE 36 1.000 91.575 -33.916 17.425 -99.200 -91.000 TYR 47 0.840 91.353 -19.060 26.022 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o01H1 TRP 21 HA -0.02 -0.03 0.16 -0.75 4.62 3.98 2o01H1 TRP 21 HB2 -0.01 0.00 0.03 -0.04 3.23 3.22 2o01H1 TRP 21 HB3 0.00 -0.03 0.06 -0.04 3.23 3.22 2o01H1 TRP 21 HD1 -0.00 -0.01 -0.04 -0.04 7.22 7.13 2o01H1 TRP 21 HE1 -0.01 0.01 -0.06 -0.04 10.20 10.10 2o01H1 TRP 21 HE3 -0.03 0.01 0.03 -0.04 7.59 7.56 2o01H1 TRP 21 HZ2 -0.02 0.01 -0.03 -0.04 7.44 7.36 2o01H1 TRP 21 HZ3 -0.03 0.01 0.01 -0.04 7.13 7.08 2o01H1 TRP 21 HH2 -0.02 0.01 -0.01 -0.04 7.19 7.12 2o01H1 ASP 22 H -0.12 0.13 0.08 -0.55 8.40 7.95 2o01H1 ASP 22 HA -0.89 0.04 0.63 -0.75 4.63 3.66 2o01H1 ASP 22 HB2 -0.09 0.01 0.22 -0.04 2.71 2.81 2o01H1 ASP 22 HB3 -0.18 0.07 0.13 -0.04 2.70 2.68 2o01H1 VAL 23 H -0.72 0.24 0.21 -0.55 8.24 7.41 2o01H1 VAL 23 HA -1.33 0.10 0.56 -0.75 4.13 2.70 2o01H1 VAL 23 HB -0.45 -0.02 0.17 -0.04 2.12 1.77 2o01H1 VAL 23 HG13 -0.37 0.03 0.06 -0.04 0.97 0.65 2o01H1 VAL 23 HG23 -0.39 -0.00 0.03 -0.04 0.95 0.54 2o01H1 TYR 24 H -0.32 0.27 -1.30 -0.55 8.29 6.39 2o01H1 TYR 24 HA -0.07 0.03 0.24 -0.75 4.56 4.00 2o01H1 TYR 24 HB2 -0.06 -0.06 0.08 -0.04 3.06 2.99 2o01H1 TYR 24 HB3 -0.04 0.17 0.08 -0.04 2.98 3.15 2o01H1 TYR 24 HD2 -0.05 0.04 -0.05 -0.04 7.15 7.04 2o01H1 TYR 24 HE2 -0.03 -0.00 -0.02 -0.04 6.85 6.75 2o01H1 GLY 25 H 0.01 -0.11 -0.02 -0.55 8.43 7.77 2o01H1 GLY 25 HA2 0.20 0.16 0.27 -0.51 4.01 4.13 2o01H1 GLY 25 HA3 0.05 -0.03 0.02 -0.51 4.01 3.54 2o01H1 SER 26 H 0.01 0.11 -0.12 -0.55 8.46 7.92 2o01H1 SER 26 HA 0.01 -0.30 0.05 -0.75 4.49 3.50 2o01H1 SER 26 HB2 0.01 -0.06 -0.44 -0.04 3.95 3.42 2o01H1 SER 26 HB3 0.01 0.02 -0.07 -0.04 3.93 3.84 2o01H1 ASP 27 H -0.00 0.13 0.09 -0.55 8.40 8.07 2o01H1 ASP 27 HA -0.00 0.14 0.36 -0.75 4.63 4.37 2o01H1 ASP 27 HB2 -0.01 -0.11 0.16 -0.04 2.71 2.71 2o01H1 ASP 27 HB3 -0.01 0.08 0.07 -0.04 2.70 2.80 2o01H1 ALA 28 H 0.01 0.09 0.01 -0.55 8.40 7.96 2o01H1 ALA 28 HA 0.00 0.20 0.40 -0.75 4.34 4.19 2o01H1 ALA 28 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 2o01H1 PRO 29 HA 0.00 -0.08 0.10 -0.51 4.44 3.95 2o01H1 PRO 29 HB2 0.00 0.03 0.09 -0.04 2.28 2.36 2o01H1 PRO 29 HB3 0.00 -0.04 0.01 -0.04 2.02 1.96 2o01H1 PRO 29 HG2 0.00 0.02 0.18 -0.04 2.03 2.19 2o01H1 PRO 29 HG3 -0.00 0.03 0.13 -0.04 2.03 2.16 2o01H1 PRO 29 HD2 0.00 0.05 0.10 -0.04 3.68 3.79 2o01H1 PRO 29 HD3 -0.00 0.72 0.69 -0.04 3.65 5.02 2o01H1 SER 30 H 0.01 0.13 0.25 -0.55 8.46 8.30 2o01H1 SER 30 HA 0.01 0.01 0.44 -0.75 4.49 4.19 2o01H1 SER 30 HB2 0.00 -0.08 -0.10 -0.04 3.95 3.73 2o01H1 SER 30 HB3 0.01 0.18 -0.12 -0.04 3.93 3.95 2o01H1 PRO 31 HA 0.05 -0.06 0.37 -0.51 4.44 4.29 2o01H1 PRO 31 HB2 0.01 0.00 -0.03 -0.04 2.28 2.23 2o01H1 PRO 31 HB3 0.00 0.03 -0.00 -0.04 2.02 2.01 2o01H1 PRO 31 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 2o01H1 PRO 31 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 2o01H1 PRO 31 HD2 0.01 0.06 0.25 -0.04 3.68 3.95 2o01H1 PRO 31 HD3 0.01 0.13 0.16 -0.04 3.65 3.91 2o01H1 TYR 32 H 0.14 0.05 0.09 -0.55 8.29 8.02 2o01H1 TYR 32 HA 0.00 0.08 0.52 -0.75 4.56 4.40 2o01H1 TYR 32 HB2 0.00 0.02 0.07 -0.04 3.06 3.11 2o01H1 TYR 32 HB3 0.00 -0.06 0.15 -0.04 2.98 3.03 2o01H1 TYR 32 HD2 0.00 -0.03 -0.18 -0.04 7.15 6.90 2o01H1 TYR 32 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.75 2o01H1 ASN 33 H 0.28 0.07 0.21 -0.55 8.53 8.54 2o01H1 ASN 33 HA 0.03 0.04 0.02 -0.75 4.76 4.10 2o01H1 ASN 33 HB2 0.11 0.02 0.17 -0.04 2.88 3.13 2o01H1 ASN 33 HB3 0.09 0.03 0.00 -0.04 2.79 2.87 2o01H1 ASN 33 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 2o01H1 ASN 33 HD22 0.03 0.01 0.01 -0.04 7.74 7.75 2o01H1 SER 34 H -0.01 0.05 0.03 -0.55 8.46 7.99 2o01H1 SER 34 HA -0.06 -0.02 0.14 -0.75 4.49 3.80 2o01H1 SER 34 HB2 -0.03 0.08 -0.10 -0.04 3.95 3.86 2o01H1 SER 34 HB3 -0.03 -0.01 0.07 -0.04 3.93 3.92 2o01H1 LEU 35 H -0.06 0.10 0.07 -0.55 8.37 7.94 2o01H1 LEU 35 HA -0.06 0.03 0.56 -0.75 4.35 4.13 2o01H1 LEU 35 HB2 -0.04 0.00 0.19 -0.04 1.64 1.75 2o01H1 LEU 35 HB3 -0.02 0.01 0.24 -0.04 1.64 1.82 2o01H1 LEU 35 HG -0.01 -0.02 0.03 -0.04 1.64 1.61 2o01H1 LEU 35 HD13 -0.03 0.01 0.05 -0.04 0.93 0.91 2o01H1 LEU 35 HD23 -0.01 0.00 0.04 -0.04 0.89 0.88 2o01H1 GLN 36 H -0.01 0.27 0.43 -0.55 8.47 8.61 2o01H1 GLN 36 HA 0.04 0.09 0.56 -0.75 4.36 4.29 2o01H1 GLN 36 HB2 -0.01 0.18 -0.15 -0.04 2.15 2.14 2o01H1 GLN 36 HB3 0.01 -0.04 0.19 -0.04 2.02 2.14 2o01H1 GLN 36 HG2 -0.02 0.00 0.09 -0.04 2.40 2.43 2o01H1 GLN 36 HG3 -0.02 0.13 -0.15 -0.04 2.39 2.31 2o01H1 GLN 36 HE21 -0.06 -0.02 -0.02 -0.04 6.97 6.82 2o01H1 GLN 36 HE22 -0.05 0.02 -0.03 -0.04 7.69 7.59 2o01H1 SER 37 H 0.03 0.11 0.11 -0.55 8.46 8.17 2o01H1 SER 37 HA 0.07 0.19 0.72 -0.75 4.49 4.71 2o01H1 SER 37 HB2 0.04 0.00 0.19 -0.04 3.95 4.14 2o01H1 SER 37 HB3 0.05 0.05 0.10 -0.04 3.93 4.09 2o01H1 LYS 38 H 0.12 0.14 -0.55 -0.55 8.42 7.58 2o01H1 LYS 38 HA 0.10 0.31 1.01 -0.75 4.32 4.98 2o01H1 LYS 38 HB2 0.11 -0.05 -0.05 -0.04 1.87 1.83 2o01H1 LYS 38 HB3 0.15 0.03 -0.09 -0.04 1.79 1.84 2o01H1 LYS 38 HG2 0.04 -0.09 -0.44 -0.04 1.46 0.94 2o01H1 LYS 38 HG3 0.05 -0.02 -0.10 -0.04 1.46 1.35 2o01H1 LYS 38 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.60 2o01H1 LYS 38 HD3 -0.01 0.22 0.04 -0.04 1.68 1.88 2o01H1 LYS 38 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.87 2o01H1 LYS 38 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.87 2o01H1 PHE 39 H 0.19 0.58 0.38 -0.55 8.34 8.93 2o01H1 PHE 39 HA 0.53 -0.09 0.24 -0.75 4.62 4.55 2o01H1 PHE 39 HB2 0.21 0.02 0.05 -0.04 3.15 3.40 2o01H1 PHE 39 HB3 0.42 0.05 0.15 -0.04 3.06 3.64 2o01H1 PHE 39 HD2 -0.33 0.02 -0.06 -0.04 7.28 6.87 2o01H1 PHE 39 HE2 -0.25 -0.01 -0.01 -0.04 7.38 7.06 2o01H1 PHE 39 HZ -0.21 -0.01 -0.00 -0.04 7.32 7.05 2o01H1 PHE 40 H 0.36 0.13 -0.29 -0.55 8.34 7.98 2o01H1 PHE 40 HA 0.13 0.38 1.23 -0.75 4.62 5.61 2o01H1 PHE 40 HB2 0.08 0.03 -0.03 -0.04 3.15 3.19 2o01H1 PHE 40 HB3 0.04 -0.02 0.15 -0.04 3.06 3.18 2o01H1 PHE 40 HD2 0.13 -0.01 -0.12 -0.04 7.28 7.24 2o01H1 PHE 40 HE2 -0.07 -0.02 -0.04 -0.04 7.38 7.21 2o01H1 PHE 40 HZ -0.05 -0.02 -0.03 -0.04 7.32 7.18 2o01H1 GLU 41 H -0.21 -0.04 0.05 -0.55 8.60 7.85 2o01H1 GLU 41 HA -0.03 0.02 0.32 -0.75 4.29 3.84 2o01H1 GLU 41 HB2 0.14 -0.09 -0.17 -0.04 2.09 1.93 2o01H1 GLU 41 HB3 0.07 0.16 -0.09 -0.04 1.99 2.10 2o01H1 GLU 41 HG2 0.08 0.04 -0.15 -0.04 2.34 2.27 2o01H1 GLU 41 HG3 0.08 0.07 -0.06 -0.04 2.34 2.40 2o01H1 THR 42 H -0.62 0.08 -0.09 -0.55 8.28 7.10 2o01H1 THR 42 HA -0.11 0.11 0.17 -0.75 4.39 3.80 2o01H1 THR 42 HB 0.05 -0.02 0.01 -0.04 4.32 4.33 2o01H1 THR 42 HG23 -0.16 0.03 -0.01 -0.04 1.22 1.04 2o01H1 PHE 43 H 0.29 0.39 -0.09 -0.55 8.34 8.39 2o01H1 PHE 43 HA -0.26 0.13 0.35 -0.75 4.62 4.09 2o01H1 PHE 43 HB2 -0.26 -0.22 -0.57 -0.04 3.15 2.06 2o01H1 PHE 43 HB3 -0.63 0.37 -0.06 -0.04 3.06 2.70 2o01H1 PHE 43 HD2 -0.34 0.05 0.03 -0.04 7.28 6.98 2o01H1 PHE 43 HE2 -0.14 0.03 -0.00 -0.04 7.38 7.22 2o01H1 PHE 43 HZ -0.11 0.01 -0.01 -0.04 7.32 7.17 2o01H1 ALA 44 H -0.17 0.11 0.02 -0.55 8.40 7.82 2o01H1 ALA 44 HA -0.09 0.04 0.37 -0.75 4.34 3.91 2o01H1 ALA 44 HB3 -0.07 0.02 0.10 -0.04 1.41 1.41 2o01H1 ALA 45 H 0.10 0.28 -0.04 -0.55 8.40 8.18 2o01H1 ALA 45 HA -0.05 0.07 0.34 -0.75 4.34 3.95 2o01H1 ALA 45 HB3 -0.39 0.05 -0.28 -0.04 1.41 0.75 2o01H1 PRO 46 HA 0.11 0.07 0.63 -0.51 4.44 4.74 2o01H1 PRO 46 HB2 0.05 0.04 0.12 -0.04 2.28 2.45 2o01H1 PRO 46 HB3 0.08 0.03 0.07 -0.04 2.02 2.15 2o01H1 PRO 46 HG2 0.04 0.06 0.08 -0.04 2.03 2.17 2o01H1 PRO 46 HG3 0.06 0.05 0.07 -0.04 2.03 2.17 2o01H1 PRO 46 HD2 -0.00 0.10 0.20 -0.04 3.68 3.93 2o01H1 PRO 46 HD3 0.02 0.10 0.01 -0.04 3.65 3.74 2o01H1 PHE 47 H 0.15 0.30 0.19 -0.55 8.34 8.42 2o01H1 PHE 47 HA 0.01 0.10 0.41 -0.75 4.62 4.38 2o01H1 PHE 47 HB2 0.01 -0.19 -1.43 -0.04 3.15 1.50 2o01H1 PHE 47 HB3 -0.00 0.13 -0.26 -0.04 3.06 2.89 2o01H1 PHE 47 HD2 0.00 0.04 -0.08 -0.04 7.28 7.21 2o01H1 PHE 47 HE2 -0.00 0.02 -0.04 -0.04 7.38 7.32 2o01H1 PHE 47 HZ 0.00 0.02 -0.00 -0.04 7.32 7.30 2o01H1 THR 48 H -0.83 0.16 0.02 -0.55 8.28 7.08 2o01H1 THR 48 HA -0.32 0.02 0.39 -0.75 4.39 3.73 2o01H1 THR 48 HB -0.14 0.00 0.14 -0.04 4.32 4.28 2o01H1 THR 48 HG23 -0.10 -0.01 -0.21 -0.04 1.22 0.86 2o01H1 LYS 49 H -0.08 0.18 0.20 -0.55 8.42 8.16 2o01H1 LYS 49 HA -0.02 0.16 0.31 -0.75 4.32 4.02 2o01H1 LYS 49 HB2 0.01 -0.16 -0.90 -0.04 1.87 0.78 2o01H1 LYS 49 HB3 0.00 0.05 -0.21 -0.04 1.79 1.60 2o01H1 LYS 49 HG2 0.07 -0.04 -0.11 -0.04 1.46 1.34 2o01H1 LYS 49 HG3 0.08 0.04 -0.11 -0.04 1.46 1.42 2o01H1 LYS 49 HD2 0.03 0.04 0.03 -0.04 1.69 1.75 2o01H1 LYS 49 HD3 0.02 -0.01 0.20 -0.04 1.68 1.86 2o01H1 LYS 49 HE2 0.05 0.05 -0.04 -0.04 2.99 3.01 2o01H1 LYS 49 HE3 0.04 -0.04 -0.00 -0.04 2.99 2.95 2o01H1 ARG 50 H -0.00 -0.04 0.13 -0.55 8.46 8.00 2o01H1 ARG 50 HA -0.00 -0.07 0.25 -0.75 4.34 3.76 2o01H1 ARG 50 HB2 -0.01 -0.13 0.18 -0.04 1.90 1.90 2o01H1 ARG 50 HB3 -0.00 -0.02 0.08 -0.04 1.80 1.82 2o01H1 ARG 50 HG2 -0.02 -0.02 -0.07 -0.04 1.67 1.52 2o01H1 ARG 50 HG3 -0.03 0.27 -0.33 -0.04 1.67 1.54 2o01H1 ARG 50 HD2 -0.02 -0.07 -0.02 -0.04 3.22 3.07 2o01H1 ARG 50 HD3 -0.03 -0.01 -0.04 -0.04 3.22 3.11 2o01H1 GLY 51 H -0.01 0.05 0.06 -0.55 8.43 7.98 2o01H1 GLY 51 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 2o01H1 GLY 51 HA3 -0.02 0.01 0.12 -0.51 4.01 3.60 2o01H1 LEU 52 H -0.06 0.13 0.14 -0.55 8.37 8.04 2o01H1 LEU 52 HA -0.03 0.07 0.61 -0.75 4.35 4.25 2o01H1 LEU 52 HB2 -0.20 0.05 0.20 -0.04 1.64 1.65 2o01H1 LEU 52 HB3 -0.16 -0.04 0.18 -0.04 1.64 1.57 2o01H1 LEU 52 HG -0.06 -0.02 0.07 -0.04 1.64 1.59 2o01H1 LEU 52 HD13 -0.10 0.02 0.03 -0.04 0.93 0.85 2o01H1 LEU 52 HD23 -0.04 0.00 0.03 -0.04 0.89 0.84 2o01H1 LEU 53 H -0.48 0.11 0.04 -0.55 8.37 7.50 2o01H1 LEU 53 HA -0.46 -0.16 0.32 -0.75 4.35 3.30 2o01H1 LEU 53 HB2 -0.39 0.02 0.15 -0.04 1.64 1.38 2o01H1 LEU 53 HB3 -0.19 0.01 0.18 -0.04 1.64 1.60 2o01H1 LEU 53 HG -0.96 -0.03 0.08 -0.04 1.64 0.69 2o01H1 LEU 53 HD13 -0.22 0.01 0.08 -0.04 0.93 0.77 2o01H1 LEU 53 HD23 0.00 0.01 0.03 -0.04 0.89 0.90 2o01H1 LEU 54 H 0.12 -0.09 0.02 -0.55 8.37 7.87 2o01H1 LEU 54 HA 0.05 0.11 0.23 -0.75 4.35 3.98 2o01H1 LEU 54 HB2 0.03 -0.01 0.15 -0.04 1.64 1.76 2o01H1 LEU 54 HB3 0.02 0.18 -0.18 -0.04 1.64 1.62 2o01H1 LEU 54 HG 0.02 0.01 -0.01 -0.04 1.64 1.62 2o01H1 LEU 54 HD13 0.04 -0.11 0.03 -0.04 0.93 0.85 2o01H1 LEU 54 HD23 0.04 0.01 -0.23 -0.04 0.89 0.67 2o01H1 LYS 55 H 0.09 0.34 0.04 -0.55 8.42 8.34 2o01H1 LYS 55 HA 0.06 0.10 0.31 -0.75 4.32 4.04 2o01H1 LYS 55 HB2 0.07 0.04 -0.05 -0.04 1.87 1.89 2o01H1 LYS 55 HB3 0.07 0.12 0.06 -0.04 1.79 2.01 2o01H1 LYS 55 HG2 0.18 0.01 -0.07 -0.04 1.46 1.54 2o01H1 LYS 55 HG3 0.44 -0.05 -0.13 -0.04 1.46 1.67 2o01H1 LYS 55 HD2 0.09 0.06 -0.02 -0.04 1.69 1.77 2o01H1 LYS 55 HD3 0.15 0.09 -0.08 -0.04 1.68 1.80 2o01H1 LYS 55 HE2 0.06 -0.03 -0.08 -0.04 2.99 2.90 2o01H1 LYS 55 HE3 0.08 0.06 -0.04 -0.04 2.99 3.05 2o01H1 PHE 56 H 0.42 -0.11 -0.51 -0.55 8.34 7.59 2o01H1 PHE 56 HA 0.01 0.05 0.24 -0.75 4.62 4.16 2o01H1 PHE 56 HB2 0.01 -0.09 -0.02 -0.04 3.15 3.02 2o01H1 PHE 56 HB3 0.02 0.09 0.01 -0.04 3.06 3.14 2o01H1 PHE 56 HD2 0.01 -0.04 -0.03 -0.04 7.28 7.18 2o01H1 PHE 56 HE2 0.00 0.05 -0.01 -0.04 7.38 7.37 2o01H1 PHE 56 HZ 0.00 0.05 0.00 -0.04 7.32 7.33 2o01H1 LEU 57 H 0.13 0.86 -0.48 -0.55 8.37 8.32 2o01H1 LEU 57 HA 0.05 -0.07 0.51 -0.75 4.35 4.09 2o01H1 LEU 57 HB2 0.09 -0.03 -0.07 -0.04 1.64 1.60 2o01H1 LEU 57 HB3 0.06 0.03 0.26 -0.04 1.64 1.94 2o01H1 LEU 57 HG 0.07 -0.01 0.02 -0.04 1.64 1.69 2o01H1 LEU 57 HD13 0.04 -0.01 0.06 -0.04 0.93 0.98 2o01H1 LEU 57 HD23 0.05 0.05 0.21 -0.04 0.89 1.16 2o01H1 ILE 58 H 0.04 -0.38 0.34 -0.55 8.25 7.69 2o01H1 ILE 58 HA 0.02 0.08 0.47 -0.75 4.18 4.01 2o01H1 ILE 58 HB 0.02 0.04 0.10 -0.04 1.89 2.01 2o01H1 ILE 58 HG12 0.04 -0.04 -0.31 -0.04 1.49 1.14 2o01H1 ILE 58 HG13 0.05 -0.07 -0.10 -0.04 1.21 1.05 2o01H1 ILE 58 HG23 0.04 0.03 -0.28 -0.04 0.93 0.68 2o01H1 ILE 58 HD13 0.02 0.01 -0.24 -0.04 0.88 0.63 2o01H1 LEU 59 H 0.02 -0.15 0.31 -0.55 8.37 8.01 2o01H1 LEU 59 HA -0.02 0.24 0.82 -0.75 4.35 4.64 2o01H1 LEU 59 HB2 -0.02 0.11 0.05 -0.04 1.64 1.74 2o01H1 LEU 59 HB3 -0.06 -0.05 0.02 -0.04 1.64 1.51 2o01H1 LEU 59 HG -0.07 0.02 -0.08 -0.04 1.64 1.48 2o01H1 LEU 59 HD13 -0.05 0.02 0.06 -0.04 0.93 0.92 2o01H1 LEU 59 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.77 2o01H1 GLY 60 H -0.02 0.18 0.08 -0.55 8.43 8.13 2o01H1 GLY 60 HA2 -0.01 0.16 0.56 -0.51 4.01 4.21 2o01H1 GLY 60 HA3 0.00 0.13 0.28 -0.51 4.01 3.91 2o01H1 GLY 61 H 0.01 0.02 -0.22 -0.55 8.43 7.70 2o01H1 GLY 61 HA2 0.02 0.10 0.22 -0.51 4.01 3.84 2o01H1 GLY 61 HA3 0.02 0.06 0.09 -0.51 4.01 3.66 2o01H1 GLY 62 H -0.01 0.10 -0.92 -0.55 8.43 7.06 2o01H1 GLY 62 HA2 0.00 0.14 0.75 -0.51 4.01 4.39 2o01H1 GLY 62 HA3 -0.01 0.06 0.21 -0.51 4.01 3.76 2o01H1 SER 63 H -0.02 0.48 -0.01 -0.55 8.46 8.37 2o01H1 SER 63 HA -0.07 0.13 0.91 -0.75 4.49 4.72 2o01H1 SER 63 HB2 -0.12 0.12 0.06 -0.04 3.95 3.97 2o01H1 SER 63 HB3 -0.14 -0.05 0.05 -0.04 3.93 3.75 2o01H1 LEU 64 H 0.02 0.44 -0.10 -0.55 8.37 8.19 2o01H1 LEU 64 HA 0.09 0.05 0.35 -0.75 4.35 4.09 2o01H1 LEU 64 HB2 0.04 -0.08 -0.08 -0.04 1.64 1.47 2o01H1 LEU 64 HB3 0.03 0.11 -0.05 -0.04 1.64 1.68 2o01H1 LEU 64 HG 0.03 -0.13 0.01 -0.04 1.64 1.50 2o01H1 LEU 64 HD13 0.03 0.01 -0.18 -0.04 0.93 0.75 2o01H1 LEU 64 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 2o01H1 LEU 65 H 0.03 0.15 -0.05 -0.55 8.37 7.96 2o01H1 LEU 65 HA 0.03 0.05 0.18 -0.75 4.35 3.86 2o01H1 LEU 65 HB2 0.02 -0.00 0.10 -0.04 1.64 1.72 2o01H1 LEU 65 HB3 0.02 -0.07 0.06 -0.04 1.64 1.61 2o01H1 LEU 65 HG 0.02 0.02 -0.01 -0.04 1.64 1.62 2o01H1 LEU 65 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.90 2o01H1 LEU 65 HD23 0.02 0.03 -0.11 -0.04 0.89 0.78 2o01H1 THR 66 H 0.03 0.03 -0.29 -0.55 8.28 7.50 2o01H1 THR 66 HA 0.04 0.09 0.13 -0.75 4.39 3.89 2o01H1 THR 66 HB 0.04 -0.21 -0.00 -0.04 4.32 4.11 2o01H1 THR 66 HG23 0.01 0.03 0.00 -0.04 1.22 1.23 2o01H1 TYR 67 H 0.13 0.04 -0.06 -0.55 8.29 7.85 2o01H1 TYR 67 HA -0.00 -0.06 0.41 -0.75 4.56 4.16 2o01H1 TYR 67 HB2 -0.00 0.55 0.30 -0.04 3.06 3.86 2o01H1 TYR 67 HB3 -0.00 -0.12 0.16 -0.04 2.98 2.98 2o01H1 TYR 67 HD2 -0.01 -0.00 0.04 -0.04 7.15 7.14 2o01H1 TYR 67 HE2 -0.01 -0.04 0.00 -0.04 6.85 6.76 2o01H1 VAL 68 H 0.11 0.41 -0.15 -0.55 8.24 8.06 2o01H1 VAL 68 HA -0.05 -0.04 0.46 -0.75 4.13 3.74 2o01H1 VAL 68 HB 0.02 0.05 -0.02 -0.04 2.12 2.12 2o01H1 VAL 68 HG13 -0.02 -0.02 -0.01 -0.04 0.97 0.88 2o01H1 VAL 68 HG23 -0.07 -0.03 -0.02 -0.04 0.95 0.80 2o01H1 SER 69 H 0.04 1.56 0.16 -0.55 8.46 9.68 2o01H1 SER 69 HA 0.01 0.14 0.82 -0.75 4.49 4.70 2o01H1 SER 69 HB2 0.02 -0.09 -0.17 -0.04 3.95 3.68 2o01H1 SER 69 HB3 0.01 -0.07 0.14 -0.04 3.93 3.97 2o01H1 ALA 70 H 0.02 0.35 -0.37 -0.55 8.40 7.85 2o01H1 ALA 70 HA 0.02 0.04 0.36 -0.75 4.34 4.01 2o01H1 ALA 70 HB3 0.05 -0.00 0.03 -0.04 1.41 1.45 2o01H1 ASN 71 H 0.00 0.18 -0.23 -0.55 8.53 7.93 2o01H1 ASN 71 HA -0.00 0.01 -0.05 -0.75 4.76 3.96 2o01H1 ASN 71 HB2 -0.02 -0.19 0.24 -0.04 2.88 2.86 2o01H1 ASN 71 HB3 -0.02 0.09 0.31 -0.04 2.79 3.14 2o01H1 ASN 71 HD21 -0.08 -0.00 0.01 -0.04 7.03 6.92 2o01H1 ASN 71 HD22 -0.04 -0.23 0.12 -0.04 7.74 7.55 2o01H1 ALA 72 H -0.02 0.05 0.11 -0.55 8.40 7.99 2o01H1 ALA 72 HA -0.02 0.00 0.42 -0.75 4.34 4.00 2o01H1 ALA 72 HB3 -0.01 0.05 0.23 -0.04 1.41 1.64 2o01H1 PRO 73 HA -0.00 0.02 0.33 -0.51 4.44 4.27 2o01H1 PRO 73 HB2 -0.01 -0.04 0.24 -0.04 2.28 2.44 2o01H1 PRO 73 HB3 -0.00 0.01 0.15 -0.04 2.02 2.13 2o01H1 PRO 73 HG2 -0.01 0.04 0.03 -0.04 2.03 2.05 2o01H1 PRO 73 HG3 -0.01 0.06 -0.04 -0.04 2.03 2.00 2o01H1 PRO 73 HD2 -0.01 0.10 0.06 -0.04 3.68 3.79 2o01H1 PRO 73 HD3 -0.01 0.02 -0.01 -0.04 3.65 3.61 2o01H1 GLN 74 H -0.01 0.16 -0.00 -0.55 8.47 8.08 2o01H1 GLN 74 HA -0.00 -0.04 0.38 -0.75 4.36 3.94 2o01H1 GLN 74 HB2 -0.00 0.03 0.11 -0.04 2.15 2.24 2o01H1 GLN 74 HB3 -0.01 0.00 0.12 -0.04 2.02 2.10 2o01H1 GLN 74 HG2 -0.01 0.02 0.09 -0.04 2.40 2.47 2o01H1 GLN 74 HG3 -0.01 0.02 0.16 -0.04 2.39 2.53 2o01H1 GLN 74 HE21 -0.01 0.00 0.01 -0.04 6.97 6.94 2o01H1 GLN 74 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 2o01H1 ASP 75 H -0.00 0.14 0.01 -0.55 8.40 8.00 2o01H1 ASP 75 HA -0.00 -0.03 0.09 -0.75 4.63 3.93 2o01H1 ASP 75 HB2 -0.00 0.03 0.03 -0.04 2.71 2.72 2o01H1 ASP 75 HB3 -0.00 -0.10 0.17 -0.04 2.70 2.73 2o01H1 VAL 76 H -0.00 -0.23 0.19 -0.55 8.24 7.65 2o01H1 VAL 76 HA -0.00 0.12 0.66 -0.75 4.13 4.15 2o01H1 VAL 76 HB -0.00 0.05 -0.54 -0.04 2.12 1.59 2o01H1 VAL 76 HG13 -0.00 0.01 -0.12 -0.04 0.97 0.82 2o01H1 VAL 76 HG23 -0.00 0.01 0.06 -0.04 0.95 0.98 2o01H1 LEU 77 H -0.00 -0.28 0.18 -0.55 8.37 7.73 2o01H1 LEU 77 HA 0.00 0.12 0.22 -0.75 4.35 3.94 2o01H1 LEU 77 HB2 -0.00 -0.10 0.21 -0.04 1.64 1.71 2o01H1 LEU 77 HB3 0.00 -0.23 0.17 -0.04 1.64 1.54 2o01H1 LEU 77 HG 0.00 0.09 0.12 -0.04 1.64 1.81 2o01H1 LEU 77 HD13 0.00 0.01 0.06 -0.04 0.93 0.96 2o01H1 LEU 77 HD23 0.00 0.02 0.09 -0.04 0.89 0.96 2o01H1 PRO 78 HA 0.00 0.18 0.57 -0.51 4.44 4.68 2o01H1 PRO 78 HB2 0.00 -0.01 0.03 -0.04 2.28 2.26 2o01H1 PRO 78 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 2o01H1 PRO 78 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 2o01H1 PRO 78 HG3 0.00 0.08 0.09 -0.04 2.03 2.15 2o01H1 PRO 78 HD2 0.00 0.04 0.19 -0.04 3.68 3.87 2o01H1 PRO 78 HD3 0.00 0.15 -0.05 -0.04 3.65 3.72 2o01H1 ILE 79 H 0.00 -0.02 -0.04 -0.55 8.25 7.64 2o01H1 ILE 79 HA 0.00 -0.11 0.32 -0.75 4.18 3.63 2o01H1 ILE 79 HB 0.00 0.33 -0.16 -0.04 1.89 2.02 2o01H1 ILE 79 HG12 -0.00 -0.05 -0.18 -0.04 1.49 1.22 2o01H1 ILE 79 HG13 -0.00 -0.14 -0.43 -0.04 1.21 0.60 2o01H1 ILE 79 HG23 -0.00 -0.02 -0.22 -0.04 0.93 0.65 2o01H1 ILE 79 HD13 -0.00 0.03 -0.23 -0.04 0.88 0.64 2o01H1 THR 80 H -0.00 0.13 0.07 -0.55 8.28 7.93 2o01H1 THR 80 HA -0.00 0.07 0.38 -0.75 4.39 4.08 2o01H1 THR 80 HB 0.00 0.22 0.16 -0.04 4.32 4.66 2o01H1 THR 80 HG23 0.00 -0.04 -0.20 -0.04 1.22 0.94 2o01H1 ARG 81 H -0.00 0.28 0.13 -0.55 8.46 8.33 2o01H1 ARG 81 HA -0.00 0.11 0.73 -0.75 4.34 4.43 2o01H1 ARG 81 HB2 -0.00 -0.03 -0.12 -0.04 1.90 1.71 2o01H1 ARG 81 HB3 -0.00 0.03 -0.04 -0.04 1.80 1.75 2o01H1 ARG 81 HG2 -0.00 0.05 0.12 -0.04 1.67 1.80 2o01H1 ARG 81 HG3 -0.00 -0.07 -0.32 -0.04 1.67 1.24 2o01H1 ARG 81 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 2o01H1 ARG 81 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2o01H1 GLY 82 H -0.00 0.12 0.13 -0.55 8.43 8.13 2o01H1 GLY 82 HA2 -0.00 0.02 0.24 -0.51 4.01 3.76 2o01H1 GLY 82 HA3 -0.00 0.06 0.27 -0.51 4.01 3.83 2o01H1 PRO 83 HA 0.00 0.03 0.10 -0.51 4.44 4.06 2o01H1 PRO 83 HB2 -0.00 0.03 0.02 -0.04 2.28 2.29 2o01H1 PRO 83 HB3 0.00 0.02 -0.01 -0.04 2.02 1.99 2o01H1 PRO 83 HG2 0.00 0.03 0.01 -0.04 2.03 2.02 2o01H1 PRO 83 HG3 0.00 0.04 -0.00 -0.04 2.03 2.02 2o01H1 PRO 83 HD2 -0.00 0.09 0.05 -0.04 3.68 3.79 2o01H1 PRO 83 HD3 -0.00 -0.06 0.07 -0.04 3.65 3.61 2o01H1 GLN 84 H -0.00 0.12 -0.10 -0.55 8.47 7.95 2o01H1 GLN 84 HA -0.00 0.51 0.19 -0.75 4.36 4.31 2o01H1 GLN 84 HB2 -0.00 -0.33 0.12 -0.04 2.15 1.91 2o01H1 GLN 84 HB3 -0.00 0.02 0.22 -0.04 2.02 2.21 2o01H1 GLN 84 HG2 -0.00 -0.05 -0.05 -0.04 2.40 2.25 2o01H1 GLN 84 HG3 -0.00 0.36 -0.11 -0.04 2.39 2.60 2o01H1 GLN 84 HE21 -0.00 -0.07 -0.04 -0.04 6.97 6.82 2o01H1 GLN 84 HE22 -0.00 0.04 -0.02 -0.04 7.69 7.67 2o01H1 GLN 85 H -0.00 -0.00 0.03 -0.55 8.47 7.95 2o01H1 GLN 85 HA -0.00 -0.02 0.33 -0.75 4.36 3.92 2o01H1 GLN 85 HB2 0.00 -0.05 0.11 -0.04 2.15 2.16 2o01H1 GLN 85 HB3 0.00 0.29 -0.54 -0.04 2.02 1.73 2o01H1 GLN 85 HG2 0.00 -0.02 -0.18 -0.04 2.40 2.15 2o01H1 GLN 85 HG3 0.00 0.13 -0.47 -0.04 2.39 2.01 2o01H1 GLN 85 HE21 0.00 -0.04 0.01 -0.04 6.97 6.89 2o01H1 GLN 85 HE22 0.00 0.02 0.01 -0.04 7.69 7.68 2o01H1 PRO 86 HA -0.00 -0.01 0.24 -0.51 4.44 4.16 2o01H1 PRO 86 HB2 0.00 0.04 0.10 -0.04 2.28 2.38 2o01H1 PRO 86 HB3 0.00 -0.02 0.10 -0.04 2.02 2.06 2o01H1 PRO 86 HG2 0.00 0.05 -0.02 -0.04 2.03 2.02 2o01H1 PRO 86 HG3 0.00 0.01 0.06 -0.04 2.03 2.06 2o01H1 PRO 86 HD2 0.00 0.07 0.11 -0.04 3.68 3.82 2o01H1 PRO 86 HD3 0.00 0.07 0.18 -0.04 3.65 3.86 2o01H1 PRO 87 HA -0.00 0.03 0.29 -0.51 4.44 4.26 2o01H1 PRO 87 HB2 -0.00 -0.24 0.27 -0.04 2.28 2.27 2o01H1 PRO 87 HB3 -0.00 0.14 0.22 -0.04 2.02 2.34 2o01H1 PRO 87 HG2 -0.00 -0.02 0.09 -0.04 2.03 2.06 2o01H1 PRO 87 HG3 -0.00 0.04 0.13 -0.04 2.03 2.16 2o01H1 PRO 87 HD2 -0.00 0.10 -0.28 -0.04 3.68 3.47 2o01H1 PRO 87 HD3 -0.00 0.05 0.11 -0.04 3.65 3.77 2o01H1 LYS 88 H 0.00 -0.03 0.21 -0.55 8.42 8.05 2o01H1 LYS 88 HA 0.00 -0.04 0.47 -0.75 4.32 4.00 2o01H1 LYS 88 HB2 0.00 0.71 -0.04 -0.04 1.87 2.51 2o01H1 LYS 88 HB3 0.00 0.13 -0.29 -0.04 1.79 1.60 2o01H1 LYS 88 HG2 0.00 -0.33 0.11 -0.04 1.46 1.21 2o01H1 LYS 88 HG3 0.00 0.04 0.09 -0.04 1.46 1.55 2o01H1 LYS 88 HD2 0.00 -0.06 -0.08 -0.04 1.69 1.51 2o01H1 LYS 88 HD3 0.00 -0.06 -0.02 -0.04 1.68 1.56 2o01H1 LYS 88 HE2 0.00 -0.07 -0.07 -0.04 2.99 2.81 2o01H1 LYS 88 HE3 0.00 0.02 -0.06 -0.04 2.99 2.90 2o01H1 LEU 89 H 0.00 0.15 0.11 -0.55 8.37 8.09 2o01H1 LEU 89 HA 0.00 0.01 0.30 -0.75 4.35 3.90 2o01H1 LEU 89 HB2 0.00 -0.05 0.03 -0.04 1.64 1.58 2o01H1 LEU 89 HB3 0.00 0.15 0.19 -0.04 1.64 1.94 2o01H1 LEU 89 HG 0.00 -0.03 0.05 -0.04 1.64 1.62 2o01H1 LEU 89 HD13 0.00 0.01 0.10 -0.04 0.93 0.99 2o01H1 LEU 89 HD23 0.00 -0.01 0.05 -0.04 0.89 0.90 2o01H1 GLY 90 H 0.00 -0.15 -0.64 -0.55 8.43 7.10 2o01H1 GLY 90 HA2 0.00 0.46 0.73 -0.51 4.01 4.69 2o01H1 GLY 90 HA3 0.00 -0.16 0.25 -0.51 4.01 3.59 2o01H1 PRO 91 HA 0.00 0.04 0.39 -0.51 4.44 4.36 2o01H1 PRO 91 HB2 0.00 0.02 -0.03 -0.04 2.28 2.23 2o01H1 PRO 91 HB3 0.00 0.03 0.07 -0.04 2.02 2.07 2o01H1 PRO 91 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 2o01H1 PRO 91 HG3 0.00 0.06 -0.02 -0.04 2.03 2.03 2o01H1 PRO 91 HD2 0.00 0.05 0.31 -0.04 3.68 4.01 2o01H1 PRO 91 HD3 0.00 0.15 0.25 -0.04 3.65 4.01 2o01H1 ARG 92 H -0.00 0.01 0.16 -0.55 8.46 8.07 2o01H1 ARG 92 HA -0.00 0.03 0.34 -0.75 4.34 3.96 2o01H1 ARG 92 HB2 -0.00 0.05 0.18 -0.04 1.90 2.09 2o01H1 ARG 92 HB3 -0.00 0.01 0.11 -0.04 1.80 1.87 2o01H1 ARG 92 HG2 -0.00 0.03 -0.05 -0.04 1.67 1.61 2o01H1 ARG 92 HG3 -0.00 0.02 -0.18 -0.04 1.67 1.48 2o01H1 ARG 92 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.15 2o01H1 ARG 92 HD3 -0.00 0.01 -0.11 -0.04 3.22 3.08 2o01H1 GLY 93 H -0.00 0.01 0.14 -0.55 8.43 8.03 2o01H1 GLY 93 HA2 -0.00 0.05 0.29 -0.51 4.01 3.85 2o01H1 GLY 93 HA3 -0.00 -0.14 0.26 -0.51 4.01 3.62 2o01H1 LYS 94 H -0.00 0.13 -0.01 -0.55 8.42 7.99 2o01H1 LYS 94 HA -0.00 -0.55 0.50 -0.75 4.32 3.52 2o01H1 LYS 94 HB2 -0.00 0.09 0.16 -0.04 1.87 2.08 2o01H1 LYS 94 HB3 -0.00 -0.01 0.17 -0.04 1.79 1.91 2o01H1 LYS 94 HG2 -0.00 -0.06 0.14 -0.04 1.46 1.49 2o01H1 LYS 94 HG3 -0.00 0.05 0.05 -0.04 1.46 1.53 2o01H1 LYS 94 HD2 -0.00 0.02 0.04 -0.04 1.69 1.71 2o01H1 LYS 94 HD3 -0.00 0.03 0.03 -0.04 1.68 1.69 2o01H1 LYS 94 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2o01H1 LYS 94 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 2o01H1 ILE 95 H -0.00 0.06 0.06 -0.55 8.25 7.82 2o01H1 ILE 95 HA -0.00 0.31 0.40 -0.75 4.18 4.14 2o01H1 ILE 95 HB -0.00 0.13 -0.09 -0.04 1.89 1.88 2o01H1 ILE 95 HG12 -0.00 0.05 0.06 -0.04 1.49 1.56 2o01H1 ILE 95 HG13 -0.00 0.02 0.02 -0.04 1.21 1.20 2o01H1 ILE 95 HG23 -0.00 -0.02 -0.01 -0.04 0.93 0.86 2o01H1 ILE 95 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.85