============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 2 0.840 0.064 -0.302 -5.871 -99.200 -91.000 TRP 8 1.040 -1.526 10.564 -7.907 -99.200 -91.000 TRP6 8 1.020 -2.431 12.203 -9.334 -99.200 -91.000 TRP 24 1.040 -6.222 16.162 -15.456 -99.200 -91.000 TRP6 24 1.020 -4.696 16.794 -13.784 -99.200 -91.000 PHE 31 1.000 2.538 4.601 -17.952 -99.200 -91.000 TYR 41 0.840 -10.819 4.389 -10.370 -99.200 -91.000 PHE 43 1.000 -5.032 7.858 -8.933 -99.200 -91.000 HIS 44 0.900 4.094 3.103 -7.863 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pm6A10 MET 1 HA -0.05 -0.07 0.15 -0.75 4.52 3.80 1pm6A10 MET 1 HB2 -0.18 0.02 0.02 -0.04 2.15 1.98 1pm6A10 MET 1 HB3 -0.55 -0.03 -0.01 -0.04 2.03 1.39 1pm6A10 MET 1 HG2 -0.05 0.03 0.04 -0.04 2.63 2.61 1pm6A10 MET 1 HG3 -0.08 0.02 0.03 -0.04 2.56 2.49 1pm6A10 MET 1 HE3 -0.01 0.02 0.02 -0.04 2.10 2.09 1pm6A10 TYR 2 H -0.10 -0.05 0.05 -0.55 8.29 7.64 1pm6A10 TYR 2 HA 0.16 -0.00 0.44 -0.75 4.56 4.41 1pm6A10 TYR 2 HB2 0.07 0.11 0.14 -0.04 3.06 3.34 1pm6A10 TYR 2 HB3 0.10 -0.03 -0.18 -0.04 2.98 2.83 1pm6A10 TYR 2 HD2 0.08 0.09 -0.33 -0.04 7.15 6.94 1pm6A10 TYR 2 HE2 -0.06 0.01 -0.07 -0.04 6.85 6.68 1pm6A10 LEU 3 H 0.29 0.72 0.24 -0.55 8.37 9.07 1pm6A10 LEU 3 HA 0.15 0.19 0.81 -0.75 4.35 4.75 1pm6A10 LEU 3 HB2 0.11 -0.06 0.06 -0.04 1.64 1.70 1pm6A10 LEU 3 HB3 0.11 0.02 -0.09 -0.04 1.64 1.64 1pm6A10 LEU 3 HG 0.22 -0.03 -0.30 -0.04 1.64 1.48 1pm6A10 LEU 3 HD13 0.05 0.03 -0.20 -0.04 0.93 0.77 1pm6A10 LEU 3 HD23 0.29 0.03 -0.27 -0.04 0.89 0.90 1pm6A10 THR 4 H 0.13 0.12 0.13 -0.55 8.28 8.12 1pm6A10 THR 4 HA 0.20 0.24 0.49 -0.75 4.39 4.57 1pm6A10 THR 4 HB 0.09 -0.06 0.13 -0.04 4.32 4.44 1pm6A10 THR 4 HG23 0.09 -0.02 0.08 -0.04 1.22 1.32 1pm6A10 LEU 5 H 0.23 0.31 0.24 -0.55 8.37 8.61 1pm6A10 LEU 5 HA -0.17 0.12 0.43 -0.75 4.35 3.98 1pm6A10 LEU 5 HB2 0.35 0.12 0.21 -0.04 1.64 2.28 1pm6A10 LEU 5 HB3 0.14 -0.05 0.18 -0.04 1.64 1.87 1pm6A10 LEU 5 HG -0.08 0.03 0.03 -0.04 1.64 1.58 1pm6A10 LEU 5 HD13 0.15 0.02 0.00 -0.04 0.93 1.06 1pm6A10 LEU 5 HD23 -0.01 -0.00 -0.11 -0.04 0.89 0.74 1pm6A10 GLN 6 H 0.07 0.11 -0.10 -0.55 8.47 8.01 1pm6A10 GLN 6 HA 0.01 0.07 0.54 -0.75 4.36 4.23 1pm6A10 GLN 6 HB2 0.03 0.00 0.10 -0.04 2.15 2.23 1pm6A10 GLN 6 HB3 0.03 0.02 0.06 -0.04 2.02 2.09 1pm6A10 GLN 6 HG2 0.00 0.05 -0.11 -0.04 2.40 2.31 1pm6A10 GLN 6 HG3 -0.00 -0.01 0.03 -0.04 2.39 2.37 1pm6A10 GLN 6 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 1pm6A10 GLN 6 HE22 0.00 0.03 -0.01 -0.04 7.69 7.67 1pm6A10 GLU 7 H 0.06 0.03 -0.33 -0.55 8.60 7.82 1pm6A10 GLU 7 HA 0.01 0.10 0.51 -0.75 4.29 4.16 1pm6A10 GLU 7 HB2 0.09 -0.06 0.11 -0.04 2.09 2.19 1pm6A10 GLU 7 HB3 0.06 0.08 -0.02 -0.04 1.99 2.06 1pm6A10 GLU 7 HG2 0.02 0.08 0.02 -0.04 2.34 2.42 1pm6A10 GLU 7 HG3 0.04 -0.06 0.01 -0.04 2.34 2.29 1pm6A10 TRP 8 H 0.15 0.60 -0.17 -0.55 7.97 8.00 1pm6A10 TRP 8 HA -0.07 0.09 0.48 -0.75 4.62 4.37 1pm6A10 TRP 8 HB2 -0.14 0.02 -0.06 -0.04 3.23 3.00 1pm6A10 TRP 8 HB3 -0.58 0.03 0.07 -0.04 3.23 2.71 1pm6A10 TRP 8 HD1 0.08 0.05 -0.08 -0.04 7.22 7.23 1pm6A10 TRP 8 HE1 0.11 0.57 0.00 -0.04 10.20 10.84 1pm6A10 TRP 8 HE3 -0.43 0.01 -0.19 -0.04 7.59 6.94 1pm6A10 TRP 8 HZ2 0.15 -0.02 -0.17 -0.04 7.44 7.35 1pm6A10 TRP 8 HZ3 -0.04 -0.07 -0.06 -0.04 7.13 6.92 1pm6A10 TRP 8 HH2 0.38 -0.03 -0.06 -0.04 7.19 7.44 1pm6A10 ASN 9 H 0.07 0.48 -0.11 -0.55 8.53 8.42 1pm6A10 ASN 9 HA -0.24 0.06 0.43 -0.75 4.76 4.26 1pm6A10 ASN 9 HB2 0.05 0.06 0.10 -0.04 2.88 3.06 1pm6A10 ASN 9 HB3 -0.03 0.05 0.12 -0.04 2.79 2.89 1pm6A10 ASN 9 HD21 -0.04 0.04 -0.17 -0.04 7.03 6.81 1pm6A10 ASN 9 HD22 -0.08 -0.15 -0.36 -0.04 7.74 7.11 1pm6A10 ALA 10 H -0.08 0.46 -0.20 -0.55 8.40 8.03 1pm6A10 ALA 10 HA -0.09 0.00 0.35 -0.75 4.34 3.85 1pm6A10 ALA 10 HB3 -0.05 -0.01 0.05 -0.04 1.41 1.37 1pm6A10 ARG 11 H -0.18 0.39 -0.31 -0.55 8.46 7.81 1pm6A10 ARG 11 HA -0.14 0.00 0.47 -0.75 4.34 3.92 1pm6A10 ARG 11 HB2 -0.14 0.04 0.12 -0.04 1.90 1.88 1pm6A10 ARG 11 HB3 -0.40 0.13 0.16 -0.04 1.80 1.65 1pm6A10 ARG 11 HG2 -0.19 -0.00 -0.04 -0.04 1.67 1.39 1pm6A10 ARG 11 HG3 -0.10 -0.06 0.06 -0.04 1.67 1.52 1pm6A10 ARG 11 HD2 -0.03 -0.11 -0.01 -0.04 3.22 3.03 1pm6A10 ARG 11 HD3 -0.18 0.06 0.02 -0.04 3.22 3.08 1pm6A10 GLN 12 H -0.48 0.40 -0.31 -0.55 8.47 7.52 1pm6A10 GLN 12 HA -0.26 0.07 0.53 -0.75 4.36 3.96 1pm6A10 GLN 12 HB2 -0.39 0.02 0.21 -0.04 2.15 1.96 1pm6A10 GLN 12 HB3 -0.23 -0.05 0.16 -0.04 2.02 1.86 1pm6A10 GLN 12 HG2 -1.79 0.18 0.03 -0.04 2.40 0.78 1pm6A10 GLN 12 HG3 -0.97 -0.11 0.03 -0.04 2.39 1.30 1pm6A10 GLN 12 HE21 -1.55 -0.03 -0.00 -0.04 6.97 5.35 1pm6A10 GLN 12 HE22 -0.25 0.11 0.03 -0.04 7.69 7.54 1pm6A10 ARG 13 H -0.13 0.62 -0.15 -0.55 8.46 8.24 1pm6A10 ARG 13 HA -0.07 -0.01 0.39 -0.75 4.34 3.90 1pm6A10 ARG 13 HB2 -0.05 0.07 0.00 -0.04 1.90 1.89 1pm6A10 ARG 13 HB3 -0.04 -0.02 0.04 -0.04 1.80 1.74 1pm6A10 ARG 13 HG2 -0.03 -0.03 0.02 -0.04 1.67 1.58 1pm6A10 ARG 13 HG3 -0.04 -0.01 0.07 -0.04 1.67 1.65 1pm6A10 ARG 13 HD2 -0.06 0.03 0.04 -0.04 3.22 3.18 1pm6A10 ARG 13 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.10 1pm6A10 ARG 14 H -0.08 0.62 -0.13 -0.55 8.46 8.32 1pm6A10 ARG 14 HA -0.06 0.13 0.49 -0.75 4.34 4.14 1pm6A10 ARG 14 HB2 -0.03 -0.05 -0.31 -0.04 1.90 1.47 1pm6A10 ARG 14 HB3 -0.03 -0.06 -0.12 -0.04 1.80 1.55 1pm6A10 ARG 14 HG2 -0.03 -0.04 0.00 -0.04 1.67 1.56 1pm6A10 ARG 14 HG3 -0.03 0.05 0.15 -0.04 1.67 1.79 1pm6A10 ARG 14 HD2 -0.03 0.08 -0.02 -0.04 3.22 3.21 1pm6A10 ARG 14 HD3 -0.02 -0.06 -0.04 -0.04 3.22 3.06 1pm6A10 PRO 15 HA -0.07 0.08 0.03 -0.51 4.44 3.96 1pm6A10 PRO 15 HB2 -0.04 -0.06 -0.03 -0.04 2.28 2.11 1pm6A10 PRO 15 HB3 -0.05 -0.00 -0.14 -0.04 2.02 1.78 1pm6A10 PRO 15 HG2 -0.03 0.03 0.10 -0.04 2.03 2.08 1pm6A10 PRO 15 HG3 -0.03 0.01 0.04 -0.04 2.03 2.01 1pm6A10 PRO 15 HD2 -0.04 0.10 0.13 -0.04 3.68 3.84 1pm6A10 PRO 15 HD3 -0.05 0.15 0.13 -0.04 3.65 3.84 1pm6A10 ARG 16 H -0.06 0.36 0.28 -0.55 8.46 8.49 1pm6A10 ARG 16 HA -0.03 0.12 0.43 -0.75 4.34 4.10 1pm6A10 ARG 16 HB2 -0.06 -0.04 0.22 -0.04 1.90 1.98 1pm6A10 ARG 16 HB3 -0.05 -0.04 0.07 -0.04 1.80 1.75 1pm6A10 ARG 16 HG2 0.02 -0.02 0.03 -0.04 1.67 1.66 1pm6A10 ARG 16 HG3 0.01 0.19 0.07 -0.04 1.67 1.90 1pm6A10 ARG 16 HD2 0.15 0.08 0.09 -0.04 3.22 3.49 1pm6A10 ARG 16 HD3 0.18 -0.07 0.04 -0.04 3.22 3.33 1pm6A10 SER 17 H -0.15 0.17 0.07 -0.55 8.46 7.99 1pm6A10 SER 17 HA -0.07 0.15 0.31 -0.75 4.49 4.12 1pm6A10 SER 17 HB2 -0.07 0.30 0.06 -0.04 3.95 4.19 1pm6A10 SER 17 HB3 -0.13 -0.08 0.05 -0.04 3.93 3.73 1pm6A10 LEU 18 H -0.07 0.27 0.08 -0.55 8.37 8.11 1pm6A10 LEU 18 HA -0.08 0.10 0.44 -0.75 4.35 4.05 1pm6A10 LEU 18 HB2 -0.03 0.04 0.11 -0.04 1.64 1.72 1pm6A10 LEU 18 HB3 -0.02 0.04 0.04 -0.04 1.64 1.66 1pm6A10 LEU 18 HG -0.03 0.02 0.04 -0.04 1.64 1.62 1pm6A10 LEU 18 HD13 -0.00 0.02 0.02 -0.04 0.93 0.93 1pm6A10 LEU 18 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.76 1pm6A10 GLU 19 H -0.07 0.10 -0.08 -0.55 8.60 8.00 1pm6A10 GLU 19 HA -0.06 0.11 0.59 -0.75 4.29 4.18 1pm6A10 GLU 19 HB2 -0.04 0.08 0.04 -0.04 2.09 2.12 1pm6A10 GLU 19 HB3 -0.03 0.04 0.09 -0.04 1.99 2.05 1pm6A10 GLU 19 HG2 -0.05 -0.07 0.04 -0.04 2.34 2.22 1pm6A10 GLU 19 HG3 -0.07 0.03 -0.08 -0.04 2.34 2.18 1pm6A10 THR 20 H -0.18 0.04 -0.37 -0.55 8.28 7.22 1pm6A10 THR 20 HA -0.28 0.10 0.55 -0.75 4.39 4.00 1pm6A10 THR 20 HB -0.41 0.08 0.15 -0.04 4.32 4.09 1pm6A10 THR 20 HG23 -0.67 0.02 -0.05 -0.04 1.22 0.48 1pm6A10 VAL 21 H -0.41 0.48 -0.00 -0.55 8.24 7.76 1pm6A10 VAL 21 HA -0.44 0.06 0.50 -0.75 4.13 3.50 1pm6A10 VAL 21 HB -0.14 0.06 0.17 -0.04 2.12 2.17 1pm6A10 VAL 21 HG13 -0.22 0.01 -0.06 -0.04 0.97 0.66 1pm6A10 VAL 21 HG23 -0.05 0.04 0.03 -0.04 0.95 0.93 1pm6A10 ARG 22 H -0.14 0.46 -0.15 -0.55 8.46 8.08 1pm6A10 ARG 22 HA -0.09 0.03 0.51 -0.75 4.34 4.04 1pm6A10 ARG 22 HB2 -0.04 0.04 0.14 -0.04 1.90 2.00 1pm6A10 ARG 22 HB3 -0.04 0.06 0.15 -0.04 1.80 1.92 1pm6A10 ARG 22 HG2 -0.06 -0.02 0.06 -0.04 1.67 1.61 1pm6A10 ARG 22 HG3 0.02 -0.02 0.01 -0.04 1.67 1.64 1pm6A10 ARG 22 HD2 -0.01 -0.01 -0.15 -0.04 3.22 3.01 1pm6A10 ARG 22 HD3 0.02 0.01 -0.02 -0.04 3.22 3.19 1pm6A10 ARG 23 H -0.09 0.43 -0.19 -0.55 8.46 8.07 1pm6A10 ARG 23 HA 0.04 0.03 0.62 -0.75 4.34 4.27 1pm6A10 ARG 23 HB2 -0.01 0.07 0.15 -0.04 1.90 2.07 1pm6A10 ARG 23 HB3 0.01 0.06 0.15 -0.04 1.80 1.98 1pm6A10 ARG 23 HG2 0.13 0.01 -0.05 -0.04 1.67 1.71 1pm6A10 ARG 23 HG3 0.05 -0.02 0.06 -0.04 1.67 1.73 1pm6A10 ARG 23 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.17 1pm6A10 ARG 23 HD3 0.07 -0.01 -0.02 -0.04 3.22 3.23 1pm6A10 TRP 24 H 0.06 0.58 -0.11 -0.55 7.97 7.94 1pm6A10 TRP 24 HA 0.01 0.05 0.49 -0.75 4.62 4.42 1pm6A10 TRP 24 HB2 0.02 0.12 0.16 -0.04 3.23 3.49 1pm6A10 TRP 24 HB3 0.03 -0.09 -0.01 -0.04 3.23 3.13 1pm6A10 TRP 24 HD1 0.03 -0.06 -0.11 -0.04 7.22 7.04 1pm6A10 TRP 24 HE1 0.04 -0.03 -0.05 -0.04 10.20 10.12 1pm6A10 TRP 24 HE3 0.21 -0.00 -0.05 -0.04 7.59 7.70 1pm6A10 TRP 24 HZ2 0.05 0.00 -0.04 -0.04 7.44 7.41 1pm6A10 TRP 24 HZ3 0.31 0.03 -0.01 -0.04 7.13 7.41 1pm6A10 TRP 24 HH2 0.07 0.04 0.00 -0.04 7.19 7.26 1pm6A10 VAL 25 H 0.09 0.45 -0.16 -0.55 8.24 8.07 1pm6A10 VAL 25 HA 0.01 0.02 0.64 -0.75 4.13 4.05 1pm6A10 VAL 25 HB -0.12 0.07 0.19 -0.04 2.12 2.22 1pm6A10 VAL 25 HG13 -0.24 -0.00 -0.02 -0.04 0.97 0.67 1pm6A10 VAL 25 HG23 -0.11 0.03 0.03 -0.04 0.95 0.85 1pm6A10 ARG 26 H 0.02 0.52 -0.03 -0.55 8.46 8.42 1pm6A10 ARG 26 HA 0.01 0.03 0.53 -0.75 4.34 4.15 1pm6A10 ARG 26 HB2 0.04 0.06 0.20 -0.04 1.90 2.16 1pm6A10 ARG 26 HB3 0.03 -0.02 0.03 -0.04 1.80 1.79 1pm6A10 ARG 26 HG2 0.01 -0.03 0.06 -0.04 1.67 1.67 1pm6A10 ARG 26 HG3 0.01 0.10 0.05 -0.04 1.67 1.78 1pm6A10 ARG 26 HD2 0.02 -0.01 0.01 -0.04 3.22 3.19 1pm6A10 ARG 26 HD3 0.02 -0.00 0.02 -0.04 3.22 3.22 1pm6A10 GLU 27 H 0.08 0.47 -0.22 -0.55 8.60 8.39 1pm6A10 GLU 27 HA 0.04 0.10 0.62 -0.75 4.29 4.29 1pm6A10 GLU 27 HB2 0.09 0.08 0.09 -0.04 2.09 2.31 1pm6A10 GLU 27 HB3 0.07 -0.03 0.06 -0.04 1.99 2.05 1pm6A10 GLU 27 HG2 0.04 -0.01 0.03 -0.04 2.34 2.35 1pm6A10 GLU 27 HG3 0.05 -0.05 0.01 -0.04 2.34 2.31 1pm6A10 SER 28 H 0.04 0.31 -0.73 -0.55 8.46 7.53 1pm6A10 SER 28 HA 0.04 0.05 0.30 -0.75 4.49 4.13 1pm6A10 SER 28 HB2 0.02 0.04 -0.09 -0.04 3.95 3.88 1pm6A10 SER 28 HB3 0.04 -0.04 0.13 -0.04 3.93 4.02 1pm6A10 ARG 29 H 0.07 0.54 -0.04 -0.55 8.46 8.48 1pm6A10 ARG 29 HA 0.01 0.20 0.64 -0.75 4.34 4.44 1pm6A10 ARG 29 HB2 0.05 -0.06 0.00 -0.04 1.90 1.85 1pm6A10 ARG 29 HB3 -0.13 -0.12 -0.11 -0.04 1.80 1.39 1pm6A10 ARG 29 HG2 -0.02 0.22 -0.36 -0.04 1.67 1.47 1pm6A10 ARG 29 HG3 0.04 0.02 -0.22 -0.04 1.67 1.46 1pm6A10 ARG 29 HD2 -0.18 -0.09 -0.11 -0.04 3.22 2.79 1pm6A10 ARG 29 HD3 -0.07 0.04 -0.06 -0.04 3.22 3.09 1pm6A10 ILE 30 H 0.10 0.15 -0.08 -0.55 8.25 7.87 1pm6A10 ILE 30 HA 0.17 0.08 0.31 -0.75 4.18 3.98 1pm6A10 ILE 30 HB -0.01 -0.02 -0.02 -0.04 1.89 1.80 1pm6A10 ILE 30 HG12 0.35 0.01 -0.16 -0.04 1.49 1.65 1pm6A10 ILE 30 HG13 0.33 -0.07 -0.14 -0.04 1.21 1.28 1pm6A10 ILE 30 HG23 -0.18 0.02 -0.34 -0.04 0.93 0.38 1pm6A10 ILE 30 HD13 -0.22 -0.00 -0.05 -0.04 0.88 0.56 1pm6A10 PHE 31 H 0.23 0.68 0.25 -0.55 8.34 8.95 1pm6A10 PHE 31 HA 0.02 0.05 0.66 -0.75 4.62 4.60 1pm6A10 PHE 31 HB2 0.02 0.05 -0.16 -0.04 3.15 3.02 1pm6A10 PHE 31 HB3 0.05 0.03 0.13 -0.04 3.06 3.23 1pm6A10 PHE 31 HD2 0.03 0.02 -0.08 -0.04 7.28 7.21 1pm6A10 PHE 31 HE2 0.02 -0.02 -0.00 -0.04 7.38 7.33 1pm6A10 PHE 31 HZ 0.01 -0.03 0.01 -0.04 7.32 7.27 1pm6A10 PRO 32 HA -1.33 0.08 0.36 -0.51 4.44 3.04 1pm6A10 PRO 32 HB2 -0.31 0.09 0.02 -0.04 2.28 2.04 1pm6A10 PRO 32 HB3 -0.67 0.00 0.11 -0.04 2.02 1.42 1pm6A10 PRO 32 HG2 -0.00 -0.07 0.02 -0.04 2.03 1.93 1pm6A10 PRO 32 HG3 -0.09 -0.00 0.05 -0.04 2.03 1.95 1pm6A10 PRO 32 HD2 0.11 0.16 0.44 -0.04 3.68 4.35 1pm6A10 PRO 32 HD3 -0.09 0.10 0.17 -0.04 3.65 3.79 1pm6A10 PRO 33 HA -0.21 0.18 0.40 -0.51 4.44 4.30 1pm6A10 PRO 33 HB2 -0.12 0.04 0.02 -0.04 2.28 2.18 1pm6A10 PRO 33 HB3 -0.07 0.06 0.13 -0.04 2.02 2.09 1pm6A10 PRO 33 HG2 -0.11 -0.00 0.05 -0.04 2.03 1.93 1pm6A10 PRO 33 HG3 -0.03 0.03 0.07 -0.04 2.03 2.06 1pm6A10 PRO 33 HD2 -0.31 0.04 0.19 -0.04 3.68 3.57 1pm6A10 PRO 33 HD3 -0.14 0.14 0.19 -0.04 3.65 3.81 1pm6A10 PRO 34 HA -0.42 0.13 0.31 -0.51 4.44 3.95 1pm6A10 PRO 34 HB2 -0.46 -0.10 -0.35 -0.04 2.28 1.32 1pm6A10 PRO 34 HB3 -1.97 -0.01 -0.20 -0.04 2.02 -0.20 1pm6A10 PRO 34 HG2 -0.50 0.01 -0.01 -0.04 2.03 1.49 1pm6A10 PRO 34 HG3 -1.14 -0.01 -0.03 -0.04 2.03 0.81 1pm6A10 PRO 34 HD2 -0.38 0.11 0.18 -0.04 3.68 3.55 1pm6A10 PRO 34 HD3 -0.74 0.15 0.13 -0.04 3.65 3.15 1pm6A10 VAL 35 H -0.23 0.62 0.24 -0.55 8.24 8.33 1pm6A10 VAL 35 HA -0.15 0.09 0.55 -0.75 4.13 3.87 1pm6A10 VAL 35 HB -0.34 -0.01 0.21 -0.04 2.12 1.93 1pm6A10 VAL 35 HG13 -0.19 -0.01 -0.12 -0.04 0.97 0.61 1pm6A10 VAL 35 HG23 -0.37 0.02 0.03 -0.04 0.95 0.58 1pm6A10 LYS 36 H -0.09 0.24 0.16 -0.55 8.42 8.18 1pm6A10 LYS 36 HA -0.33 0.03 0.51 -0.75 4.32 3.79 1pm6A10 LYS 36 HB2 -0.10 0.05 0.07 -0.04 1.87 1.85 1pm6A10 LYS 36 HB3 -0.13 -0.00 0.17 -0.04 1.79 1.79 1pm6A10 LYS 36 HG2 -0.29 0.05 -0.14 -0.04 1.46 1.04 1pm6A10 LYS 36 HG3 -0.84 -0.05 -0.10 -0.04 1.46 0.43 1pm6A10 LYS 36 HD2 -0.09 0.00 -0.02 -0.04 1.69 1.54 1pm6A10 LYS 36 HD3 -0.11 0.00 -0.01 -0.04 1.68 1.52 1pm6A10 LYS 36 HE2 -0.07 -0.00 -0.03 -0.04 2.99 2.85 1pm6A10 LYS 36 HE3 -0.16 0.03 -0.07 -0.04 2.99 2.75 1pm6A10 ASP 37 H -0.15 0.49 0.33 -0.55 8.40 8.53 1pm6A10 ASP 37 HA -0.09 0.08 0.55 -0.75 4.63 4.41 1pm6A10 ASP 37 HB2 -0.09 0.05 0.09 -0.04 2.71 2.72 1pm6A10 ASP 37 HB3 -0.07 0.07 0.12 -0.04 2.70 2.79 1pm6A10 GLY 38 H -0.06 0.13 0.12 -0.55 8.43 8.07 1pm6A10 GLY 38 HA2 -0.06 0.07 0.33 -0.51 4.01 3.84 1pm6A10 GLY 38 HA3 -0.05 0.02 0.32 -0.51 4.01 3.79 1pm6A10 ARG 39 H -0.06 0.02 -0.17 -0.55 8.46 7.70 1pm6A10 ARG 39 HA -0.09 0.16 0.21 -0.75 4.34 3.87 1pm6A10 ARG 39 HB2 -0.04 0.04 -0.04 -0.04 1.90 1.82 1pm6A10 ARG 39 HB3 -0.03 -0.05 0.16 -0.04 1.80 1.84 1pm6A10 ARG 39 HG2 -0.04 0.07 0.12 -0.04 1.67 1.77 1pm6A10 ARG 39 HG3 -0.02 -0.02 0.07 -0.04 1.67 1.65 1pm6A10 ARG 39 HD2 -0.01 -0.04 0.11 -0.04 3.22 3.24 1pm6A10 ARG 39 HD3 -0.03 -0.00 -0.01 -0.04 3.22 3.13 1pm6A10 GLU 40 H -0.12 0.70 -0.00 -0.55 8.60 8.63 1pm6A10 GLU 40 HA -0.02 0.02 0.49 -0.75 4.29 4.02 1pm6A10 GLU 40 HB2 -0.01 -0.06 -0.27 -0.04 2.09 1.71 1pm6A10 GLU 40 HB3 0.02 -0.00 -0.17 -0.04 1.99 1.80 1pm6A10 GLU 40 HG2 0.06 -0.12 0.12 -0.04 2.34 2.37 1pm6A10 GLU 40 HG3 0.02 0.24 0.18 -0.04 2.34 2.73 1pm6A10 TYR 41 H 0.14 0.09 0.11 -0.55 8.29 8.08 1pm6A10 TYR 41 HA -0.08 0.21 0.60 -0.75 4.56 4.54 1pm6A10 TYR 41 HB2 0.12 -0.11 0.15 -0.04 3.06 3.18 1pm6A10 TYR 41 HB3 -0.11 0.04 -0.11 -0.04 2.98 2.76 1pm6A10 TYR 41 HD2 -0.09 0.00 -0.15 -0.04 7.15 6.87 1pm6A10 TYR 41 HE2 -0.06 0.04 -0.05 -0.04 6.85 6.75 1pm6A10 LEU 42 H -0.02 0.73 0.21 -0.55 8.37 8.75 1pm6A10 LEU 42 HA 0.16 0.09 0.60 -0.75 4.35 4.45 1pm6A10 LEU 42 HB2 -0.15 0.01 0.23 -0.04 1.64 1.69 1pm6A10 LEU 42 HB3 0.01 0.05 -0.02 -0.04 1.64 1.63 1pm6A10 LEU 42 HG -0.01 0.02 -0.08 -0.04 1.64 1.53 1pm6A10 LEU 42 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.84 1pm6A10 LEU 42 HD23 0.08 0.00 -0.18 -0.04 0.89 0.75 1pm6A10 PHE 43 H 0.38 0.59 0.22 -0.55 8.34 8.98 1pm6A10 PHE 43 HA 0.00 0.08 0.57 -0.75 4.62 4.52 1pm6A10 PHE 43 HB2 0.15 0.07 -0.04 -0.04 3.15 3.29 1pm6A10 PHE 43 HB3 -0.08 0.12 -0.08 -0.04 3.06 2.98 1pm6A10 PHE 43 HD2 -0.55 0.07 -0.13 -0.04 7.28 6.63 1pm6A10 PHE 43 HE2 -0.50 -0.02 -0.06 -0.04 7.38 6.75 1pm6A10 PHE 43 HZ -0.41 -0.00 -0.08 -0.04 7.32 6.79 1pm6A10 HIS 44 H 0.29 0.23 0.06 -0.55 8.41 8.45 1pm6A10 HIS 44 HA 0.19 0.02 0.66 -0.75 4.63 4.75 1pm6A10 HIS 44 HB2 0.24 0.09 0.01 -0.04 3.26 3.56 1pm6A10 HIS 44 HB3 0.12 0.12 -0.06 -0.04 3.20 3.33 1pm6A10 HIS 44 HD2 0.03 0.23 -0.18 -0.04 6.97 7.00 1pm6A10 HIS 44 HE1 -0.09 0.04 0.02 -0.04 7.75 7.68 1pm6A10 GLU 45 H -0.11 0.09 0.16 -0.55 8.60 8.19 1pm6A10 GLU 45 HA 0.02 0.12 0.50 -0.75 4.29 4.18 1pm6A10 GLU 45 HB2 -0.20 -0.03 0.12 -0.04 2.09 1.94 1pm6A10 GLU 45 HB3 -0.10 0.08 0.02 -0.04 1.99 1.95 1pm6A10 GLU 45 HG2 -0.03 0.05 0.02 -0.04 2.34 2.34 1pm6A10 GLU 45 HG3 0.00 0.04 0.02 -0.04 2.34 2.36 1pm6A10 SER 46 H -1.13 0.00 -0.23 -0.55 8.46 6.56 1pm6A10 SER 46 HA -0.02 0.23 0.67 -0.75 4.49 4.61 1pm6A10 SER 46 HB2 -0.09 -0.04 0.04 -0.04 3.95 3.82 1pm6A10 SER 46 HB3 0.02 -0.02 0.13 -0.04 3.93 4.02 1pm6A10 ALA 47 H 0.19 0.35 -0.53 -0.55 8.40 7.85 1pm6A10 ALA 47 HA 0.22 0.33 0.70 -0.75 4.34 4.84 1pm6A10 ALA 47 HB3 0.29 -0.02 -0.05 -0.04 1.41 1.59 1pm6A10 VAL 48 H 0.26 0.71 0.20 -0.55 8.24 8.86 1pm6A10 VAL 48 HA 0.43 0.09 0.73 -0.75 4.13 4.63 1pm6A10 VAL 48 HB 0.14 -0.02 0.01 -0.04 2.12 2.20 1pm6A10 VAL 48 HG13 0.11 0.00 -0.22 -0.04 0.97 0.83 1pm6A10 VAL 48 HG23 0.15 0.02 -0.09 -0.04 0.95 0.98 1pm6A10 LYS 49 H 0.23 0.15 0.12 -0.55 8.42 8.35 1pm6A10 LYS 49 HA 0.11 0.26 0.59 -0.75 4.32 4.52 1pm6A10 LYS 49 HB2 -0.22 0.01 -0.14 -0.04 1.87 1.49 1pm6A10 LYS 49 HB3 0.12 -0.04 -0.10 -0.04 1.79 1.73 1pm6A10 LYS 49 HG2 -0.13 0.02 0.14 -0.04 1.46 1.45 1pm6A10 LYS 49 HG3 -0.60 -0.01 -0.01 -0.04 1.46 0.80 1pm6A10 LYS 49 HD2 0.45 -0.02 0.01 -0.04 1.69 2.09 1pm6A10 LYS 49 HD3 0.25 -0.03 0.11 -0.04 1.68 1.98 1pm6A10 LYS 49 HE2 -0.08 -0.01 0.03 -0.04 2.99 2.88 1pm6A10 LYS 49 HE3 0.23 0.03 0.04 -0.04 2.99 3.25 1pm6A10 VAL 50 H 0.04 0.63 0.28 -0.55 8.24 8.65 1pm6A10 VAL 50 HA -0.02 0.10 0.73 -0.75 4.13 4.19 1pm6A10 VAL 50 HB 0.03 0.01 0.04 -0.04 2.12 2.16 1pm6A10 VAL 50 HG13 -0.03 0.04 0.16 -0.04 0.97 1.09 1pm6A10 VAL 50 HG23 -0.04 -0.02 0.04 -0.04 0.95 0.89 1pm6A10 ASP 51 H -0.09 0.40 -0.09 -0.55 8.40 8.07 1pm6A10 ASP 51 HA -0.07 0.12 0.40 -0.75 4.63 4.32 1pm6A10 ASP 51 HB2 -0.11 0.09 -0.38 -0.04 2.71 2.27 1pm6A10 ASP 51 HB3 -0.19 -0.04 -0.11 -0.04 2.70 2.32 1pm6A10 LEU 52 H -0.09 0.16 0.07 -0.55 8.37 7.96 1pm6A10 LEU 52 HA -0.06 0.03 0.39 -0.75 4.35 3.96 1pm6A10 LEU 52 HB2 -0.14 0.12 0.05 -0.04 1.64 1.62 1pm6A10 LEU 52 HB3 -0.07 0.02 -0.02 -0.04 1.64 1.54 1pm6A10 LEU 52 HG -0.15 -0.05 -0.11 -0.04 1.64 1.29 1pm6A10 LEU 52 HD13 -0.17 0.00 -0.07 -0.04 0.93 0.65 1pm6A10 LEU 52 HD23 -0.03 0.00 0.00 -0.04 0.89 0.83 1pm6A10 ASN 53 H -0.07 0.61 0.11 -0.55 8.53 8.64 1pm6A10 ASN 53 HA -0.04 -0.01 0.36 -0.75 4.76 4.32 1pm6A10 ASN 53 HB2 -0.04 -0.07 -0.39 -0.04 2.88 2.34 1pm6A10 ASN 53 HB3 -0.03 0.08 0.02 -0.04 2.79 2.82 1pm6A10 ASN 53 HD21 -0.02 -0.01 -0.10 -0.04 7.03 6.86 1pm6A10 ASN 53 HD22 -0.02 -0.01 -0.06 -0.04 7.74 7.61 1pm6A10 ARG 54 H -0.03 0.07 0.12 -0.55 8.46 8.07 1pm6A10 ARG 54 HA -0.01 0.16 0.55 -0.75 4.34 4.29 1pm6A10 ARG 54 HB2 -0.01 -0.03 0.09 -0.04 1.90 1.90 1pm6A10 ARG 54 HB3 -0.01 0.09 0.02 -0.04 1.80 1.86 1pm6A10 ARG 54 HG2 -0.01 0.04 -0.08 -0.04 1.67 1.58 1pm6A10 ARG 54 HG3 -0.02 -0.07 -0.05 -0.04 1.67 1.49 1pm6A10 ARG 54 HD2 0.00 -0.00 0.01 -0.04 3.22 3.18 1pm6A10 ARG 54 HD3 0.01 0.02 -0.00 -0.04 3.22 3.20 1pm6A10 PRO 55 HA -0.01 0.07 0.44 -0.51 4.44 4.42 1pm6A10 PRO 55 HB2 -0.00 0.00 -0.01 -0.04 2.28 2.22 1pm6A10 PRO 55 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 1pm6A10 PRO 55 HG2 -0.00 0.00 0.07 -0.04 2.03 2.06 1pm6A10 PRO 55 HG3 -0.00 0.03 0.07 -0.04 2.03 2.08 1pm6A10 PRO 55 HD2 -0.00 0.05 0.22 -0.04 3.68 3.91 1pm6A10 PRO 55 HD3 -0.01 0.21 0.23 -0.04 3.65 4.05 1pm6A10 VAL 56 H -0.01 0.19 0.18 -0.55 8.24 8.05 1pm6A10 VAL 56 HA -0.00 0.11 0.71 -0.75 4.13 4.20 1pm6A10 VAL 56 HB -0.01 0.12 -0.26 -0.04 2.12 1.93 1pm6A10 VAL 56 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.87 1pm6A10 VAL 56 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.90 1pm6A10 THR 57 H -0.00 0.21 0.14 -0.55 8.28 8.08 1pm6A10 THR 57 HA -0.00 0.16 0.86 -0.75 4.39 4.66 1pm6A10 THR 57 HB -0.00 0.03 -0.12 -0.04 4.32 4.19 1pm6A10 THR 57 HG23 -0.00 -0.00 -0.03 -0.04 1.22 1.14 1pm6A10 GLY 58 H -0.00 0.17 0.10 -0.55 8.43 8.15 1pm6A10 GLY 58 HA2 -0.00 0.13 0.66 -0.51 4.01 4.29 1pm6A10 GLY 58 HA3 -0.00 0.03 0.31 -0.51 4.01 3.84 1pm6A10 SER 59 H -0.00 0.21 0.14 -0.55 8.46 8.26 1pm6A10 SER 59 HA -0.00 0.11 0.67 -0.75 4.49 4.52 1pm6A10 SER 59 HB2 -0.00 0.01 0.07 -0.04 3.95 3.99 1pm6A10 SER 59 HB3 -0.00 0.03 -0.03 -0.04 3.93 3.88 1pm6A10 LEU 60 H -0.00 0.20 0.19 -0.55 8.37 8.22 1pm6A10 LEU 60 HA -0.00 0.15 0.74 -0.75 4.35 4.49 1pm6A10 LEU 60 HB2 -0.00 -0.00 0.05 -0.04 1.64 1.65 1pm6A10 LEU 60 HB3 -0.00 0.06 -0.17 -0.04 1.64 1.49 1pm6A10 LEU 60 HG -0.00 0.01 -0.05 -0.04 1.64 1.56 1pm6A10 LEU 60 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 1pm6A10 LEU 60 HD23 -0.00 -0.01 -0.17 -0.04 0.89 0.67 1pm6A10 LEU 61 H -0.00 0.24 0.13 -0.55 8.37 8.19 1pm6A10 LEU 61 HA -0.00 0.10 0.56 -0.75 4.35 4.25 1pm6A10 LEU 61 HB2 -0.00 0.00 -0.26 -0.04 1.64 1.34 1pm6A10 LEU 61 HB3 -0.00 -0.01 -0.04 -0.04 1.64 1.55 1pm6A10 LEU 61 HG -0.00 -0.03 0.07 -0.04 1.64 1.64 1pm6A10 LEU 61 HD13 -0.00 0.03 0.03 -0.04 0.93 0.95 1pm6A10 LEU 61 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.75 1pm6A10 LYS 62 H -0.00 0.23 0.12 -0.55 8.42 8.21 1pm6A10 LYS 62 HA -0.00 0.13 0.70 -0.75 4.32 4.39 1pm6A10 LYS 62 HB2 -0.00 0.04 -0.19 -0.04 1.87 1.68 1pm6A10 LYS 62 HB3 -0.00 -0.01 0.03 -0.04 1.79 1.77 1pm6A10 LYS 62 HG2 -0.00 -0.04 -0.15 -0.04 1.46 1.23 1pm6A10 LYS 62 HG3 -0.00 0.03 0.04 -0.04 1.46 1.49 1pm6A10 LYS 62 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.63 1pm6A10 LYS 62 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.58 1pm6A10 LYS 62 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1pm6A10 LYS 62 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.94 1pm6A10 ARG 63 H -0.00 0.21 0.06 -0.55 8.46 8.18 1pm6A10 ARG 63 HA -0.00 0.12 0.81 -0.75 4.34 4.52 1pm6A10 ARG 63 HB2 -0.00 -0.04 -0.20 -0.04 1.90 1.62 1pm6A10 ARG 63 HB3 -0.00 -0.00 0.06 -0.04 1.80 1.82 1pm6A10 ARG 63 HG2 -0.00 0.02 0.05 -0.04 1.67 1.70 1pm6A10 ARG 63 HG3 -0.00 -0.03 -0.03 -0.04 1.67 1.58 1pm6A10 ARG 63 HD2 -0.00 -0.03 -0.18 -0.04 3.22 2.97 1pm6A10 ARG 63 HD3 -0.00 0.08 -0.02 -0.04 3.22 3.23 1pm6A10 ILE 64 H -0.00 0.13 0.08 -0.55 8.25 7.91 1pm6A10 ILE 64 HA -0.00 0.12 0.71 -0.75 4.18 4.25 1pm6A10 ILE 64 HB -0.00 0.05 0.10 -0.04 1.89 2.00 1pm6A10 ILE 64 HG12 -0.00 -0.01 0.01 -0.04 1.49 1.45 1pm6A10 ILE 64 HG13 -0.00 -0.03 -0.00 -0.04 1.21 1.13 1pm6A10 ILE 64 HG23 -0.00 0.00 -0.03 -0.04 0.93 0.86 1pm6A10 ILE 64 HD13 -0.00 0.04 -0.11 -0.04 0.88 0.77 1pm6A10 ARG 65 H -0.00 0.11 0.17 -0.55 8.46 8.18 1pm6A10 ARG 65 HA -0.00 0.13 0.75 -0.75 4.34 4.46 1pm6A10 ARG 65 HB2 -0.00 0.04 0.02 -0.04 1.90 1.91 1pm6A10 ARG 65 HB3 -0.00 0.03 0.06 -0.04 1.80 1.84 1pm6A10 ARG 65 HG2 -0.00 -0.04 0.10 -0.04 1.67 1.70 1pm6A10 ARG 65 HG3 -0.00 -0.01 -0.12 -0.04 1.67 1.50 1pm6A10 ARG 65 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.15 1pm6A10 ARG 65 HD3 -0.00 0.02 0.00 -0.04 3.22 3.20 1pm6A10 ASN 66 H -0.00 0.19 0.14 -0.55 8.53 8.30 1pm6A10 ASN 66 HA -0.00 0.11 0.87 -0.75 4.76 4.98 1pm6A10 ASN 66 HB2 -0.00 0.06 0.05 -0.04 2.88 2.95 1pm6A10 ASN 66 HB3 -0.00 0.01 -0.07 -0.04 2.79 2.69 1pm6A10 ASN 66 HD21 -0.00 0.08 -0.09 -0.04 7.03 6.98 1pm6A10 ASN 66 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.69 1pm6A10 GLY 67 H -0.00 0.12 0.11 -0.55 8.43 8.12 1pm6A10 GLY 67 HA2 -0.00 0.15 0.70 -0.51 4.01 4.36 1pm6A10 GLY 67 HA3 -0.00 0.01 0.32 -0.51 4.01 3.82 1pm6A10 LYS 68 H -0.00 0.20 0.13 -0.55 8.42 8.19 1pm6A10 LYS 68 HA -0.00 0.09 0.67 -0.75 4.32 4.32 1pm6A10 LYS 68 HB2 -0.00 0.03 -0.33 -0.04 1.87 1.53 1pm6A10 LYS 68 HB3 -0.00 -0.01 -0.04 -0.04 1.79 1.70 1pm6A10 LYS 68 HG2 -0.00 0.03 0.10 -0.04 1.46 1.54 1pm6A10 LYS 68 HG3 -0.00 -0.01 -0.03 -0.04 1.46 1.38 1pm6A10 LYS 68 HD2 -0.00 0.14 -0.13 -0.04 1.69 1.66 1pm6A10 LYS 68 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.65 1pm6A10 LYS 68 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1pm6A10 LYS 68 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1pm6A10 LYS 69 H -0.00 0.14 0.12 -0.55 8.42 8.13 1pm6A10 LYS 69 HA -0.00 0.09 0.69 -0.75 4.32 4.34 1pm6A10 LYS 69 HB2 -0.00 -0.02 0.10 -0.04 1.87 1.91 1pm6A10 LYS 69 HB3 -0.00 0.11 -0.06 -0.04 1.79 1.81 1pm6A10 LYS 69 HG2 -0.00 0.03 0.00 -0.04 1.46 1.45 1pm6A10 LYS 69 HG3 -0.00 0.01 0.04 -0.04 1.46 1.47 1pm6A10 LYS 69 HD2 -0.00 0.02 -0.06 -0.04 1.69 1.61 1pm6A10 LYS 69 HD3 -0.00 -0.08 -0.22 -0.04 1.68 1.33 1pm6A10 LYS 69 HE2 -0.00 -0.00 -0.07 -0.04 2.99 2.87 1pm6A10 LYS 69 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1pm6A10 ALA 70 H -0.00 0.13 0.16 -0.55 8.40 8.15 1pm6A10 ALA 70 HA -0.00 0.14 0.75 -0.75 4.34 4.47 1pm6A10 ALA 70 HB3 -0.00 0.01 0.04 -0.04 1.41 1.43 1pm6A10 LYS 71 H -0.00 0.13 0.11 -0.55 8.42 8.11 1pm6A10 LYS 71 HA -0.00 0.12 0.49 -0.75 4.32 4.18 1pm6A10 LYS 71 HB2 -0.00 0.01 0.11 -0.04 1.87 1.95 1pm6A10 LYS 71 HB3 -0.00 -0.02 0.12 -0.04 1.79 1.85 1pm6A10 LYS 71 HG2 -0.00 0.02 0.04 -0.04 1.46 1.47 1pm6A10 LYS 71 HG3 -0.00 0.00 0.01 -0.04 1.46 1.43 1pm6A10 LYS 71 HD2 -0.00 0.03 -0.34 -0.04 1.69 1.34 1pm6A10 LYS 71 HD3 -0.00 0.00 -0.06 -0.04 1.68 1.58 1pm6A10 LYS 71 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1pm6A10 LYS 71 HE3 -0.00 0.00 -0.06 -0.04 2.99 2.89 1pm6A10 SER 72 H -0.00 0.10 -0.07 -0.55 8.46 7.94 1pm6A10 SER 72 HA -0.00 0.24 0.44 -0.75 4.49 4.42 1pm6A10 SER 72 HB2 -0.00 0.05 -0.13 -0.04 3.95 3.84 1pm6A10 SER 72 HB3 -0.00 -0.02 0.02 -0.04 3.93 3.89