============================================================================= 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 -0.619 -0.661 -6.381 -99.200 -91.000 TRP 8 1.040 -1.413 10.762 -7.612 -99.200 -91.000 TRP6 8 1.020 -2.436 12.428 -8.927 -99.200 -91.000 TRP 24 1.040 -6.439 16.028 -15.540 -99.200 -91.000 TRP6 24 1.020 -4.846 16.765 -13.969 -99.200 -91.000 PHE 31 1.000 0.272 5.093 -18.755 -99.200 -91.000 TYR 41 0.840 -10.935 4.228 -10.555 -99.200 -91.000 PHE 43 1.000 -4.715 7.908 -8.831 -99.200 -91.000 HIS 44 0.900 4.253 2.591 -7.938 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pm6A17 MET 1 HA -0.10 -0.08 0.17 -0.75 4.52 3.76 1pm6A17 MET 1 HB2 -0.15 0.02 -0.01 -0.04 2.15 1.97 1pm6A17 MET 1 HB3 -0.59 -0.05 -0.01 -0.04 2.03 1.34 1pm6A17 MET 1 HG2 -0.09 0.01 0.03 -0.04 2.63 2.54 1pm6A17 MET 1 HG3 -0.17 0.01 0.01 -0.04 2.56 2.37 1pm6A17 MET 1 HE3 -0.05 0.01 0.02 -0.04 2.10 2.04 1pm6A17 TYR 2 H -0.25 -0.01 0.05 -0.55 8.29 7.52 1pm6A17 TYR 2 HA 0.03 -0.10 0.44 -0.75 4.56 4.18 1pm6A17 TYR 2 HB2 0.01 0.14 0.08 -0.04 3.06 3.25 1pm6A17 TYR 2 HB3 0.04 0.04 -0.25 -0.04 2.98 2.77 1pm6A17 TYR 2 HD2 -0.04 0.07 -0.39 -0.04 7.15 6.75 1pm6A17 TYR 2 HE2 -0.09 0.01 -0.07 -0.04 6.85 6.65 1pm6A17 LEU 3 H 0.30 0.75 0.23 -0.55 8.37 9.10 1pm6A17 LEU 3 HA 0.16 0.08 0.62 -0.75 4.35 4.45 1pm6A17 LEU 3 HB2 0.21 -0.06 -0.02 -0.04 1.64 1.72 1pm6A17 LEU 3 HB3 0.34 0.04 -0.15 -0.04 1.64 1.82 1pm6A17 LEU 3 HG 0.20 -0.01 -0.22 -0.04 1.64 1.58 1pm6A17 LEU 3 HD13 0.09 -0.00 -0.03 -0.04 0.93 0.95 1pm6A17 LEU 3 HD23 0.18 0.04 -0.15 -0.04 0.89 0.91 1pm6A17 THR 4 H 0.14 0.16 0.14 -0.55 8.28 8.17 1pm6A17 THR 4 HA 0.18 0.16 0.47 -0.75 4.39 4.44 1pm6A17 THR 4 HB 0.10 -0.08 0.13 -0.04 4.32 4.42 1pm6A17 THR 4 HG23 0.09 -0.03 0.05 -0.04 1.22 1.29 1pm6A17 LEU 5 H 0.22 0.28 0.24 -0.55 8.37 8.56 1pm6A17 LEU 5 HA -0.02 0.12 0.41 -0.75 4.35 4.10 1pm6A17 LEU 5 HB2 0.34 0.23 0.24 -0.04 1.64 2.40 1pm6A17 LEU 5 HB3 0.15 -0.07 0.19 -0.04 1.64 1.87 1pm6A17 LEU 5 HG 0.04 0.03 0.03 -0.04 1.64 1.69 1pm6A17 LEU 5 HD13 0.16 0.01 0.02 -0.04 0.93 1.08 1pm6A17 LEU 5 HD23 0.04 -0.01 -0.13 -0.04 0.89 0.75 1pm6A17 GLN 6 H 0.09 0.09 -0.07 -0.55 8.47 8.04 1pm6A17 GLN 6 HA 0.04 0.09 0.56 -0.75 4.36 4.30 1pm6A17 GLN 6 HB2 0.05 -0.03 0.10 -0.04 2.15 2.23 1pm6A17 GLN 6 HB3 0.03 0.09 -0.03 -0.04 2.02 2.07 1pm6A17 GLN 6 HG2 0.03 -0.04 0.04 -0.04 2.40 2.39 1pm6A17 GLN 6 HG3 0.03 0.03 0.04 -0.04 2.39 2.44 1pm6A17 GLN 6 HE21 0.01 -0.04 0.10 -0.04 6.97 6.99 1pm6A17 GLN 6 HE22 -0.00 0.06 0.01 -0.04 7.69 7.72 1pm6A17 GLU 7 H 0.08 0.04 -0.33 -0.55 8.60 7.84 1pm6A17 GLU 7 HA 0.02 0.10 0.54 -0.75 4.29 4.19 1pm6A17 GLU 7 HB2 0.09 -0.04 0.11 -0.04 2.09 2.22 1pm6A17 GLU 7 HB3 0.06 0.07 -0.00 -0.04 1.99 2.07 1pm6A17 GLU 7 HG2 0.04 -0.07 -0.00 -0.04 2.34 2.27 1pm6A17 GLU 7 HG3 0.05 0.01 0.04 -0.04 2.34 2.40 1pm6A17 TRP 8 H 0.18 0.59 -0.14 -0.55 7.97 8.05 1pm6A17 TRP 8 HA -0.06 0.07 0.47 -0.75 4.62 4.35 1pm6A17 TRP 8 HB2 -0.16 0.01 -0.07 -0.04 3.23 2.97 1pm6A17 TRP 8 HB3 -0.47 0.04 0.10 -0.04 3.23 2.86 1pm6A17 TRP 8 HD1 0.05 0.02 -0.07 -0.04 7.22 7.18 1pm6A17 TRP 8 HE1 0.09 0.60 -0.02 -0.04 10.20 10.83 1pm6A17 TRP 8 HE3 -0.38 0.02 -0.14 -0.04 7.59 7.05 1pm6A17 TRP 8 HZ2 0.12 -0.05 -0.13 -0.04 7.44 7.34 1pm6A17 TRP 8 HZ3 -0.07 -0.06 -0.07 -0.04 7.13 6.89 1pm6A17 TRP 8 HH2 0.32 -0.04 -0.06 -0.04 7.19 7.37 1pm6A17 ASN 9 H 0.13 0.46 -0.10 -0.55 8.53 8.48 1pm6A17 ASN 9 HA -0.28 0.03 0.42 -0.75 4.76 4.18 1pm6A17 ASN 9 HB2 0.15 0.00 0.10 -0.04 2.88 3.09 1pm6A17 ASN 9 HB3 0.01 0.04 0.13 -0.04 2.79 2.94 1pm6A17 ASN 9 HD21 -0.01 -0.08 -0.09 -0.04 7.03 6.81 1pm6A17 ASN 9 HD22 -0.05 0.44 -0.22 -0.04 7.74 7.86 1pm6A17 ALA 10 H -0.05 0.42 -0.10 -0.55 8.40 8.12 1pm6A17 ALA 10 HA -0.07 0.06 0.58 -0.75 4.34 4.15 1pm6A17 ALA 10 HB3 -0.03 -0.03 0.10 -0.04 1.41 1.41 1pm6A17 ARG 11 H -0.15 0.35 -0.27 -0.55 8.46 7.84 1pm6A17 ARG 11 HA -0.11 0.03 0.64 -0.75 4.34 4.14 1pm6A17 ARG 11 HB2 -0.19 0.10 0.18 -0.04 1.90 1.95 1pm6A17 ARG 11 HB3 -0.18 -0.05 0.01 -0.04 1.80 1.55 1pm6A17 ARG 11 HG2 -0.04 -0.07 0.01 -0.04 1.67 1.53 1pm6A17 ARG 11 HG3 -0.06 -0.03 0.05 -0.04 1.67 1.59 1pm6A17 ARG 11 HD2 -0.04 0.00 -0.05 -0.04 3.22 3.09 1pm6A17 ARG 11 HD3 -0.01 -0.05 -0.05 -0.04 3.22 3.06 1pm6A17 GLN 12 H -0.41 0.30 -0.19 -0.55 8.47 7.62 1pm6A17 GLN 12 HA -0.28 -0.03 0.56 -0.75 4.36 3.86 1pm6A17 GLN 12 HB2 -0.33 0.14 0.06 -0.04 2.15 1.98 1pm6A17 GLN 12 HB3 -0.23 -0.11 0.02 -0.04 2.02 1.66 1pm6A17 GLN 12 HG2 -1.54 0.21 -0.02 -0.04 2.40 1.00 1pm6A17 GLN 12 HG3 -0.90 -0.11 -0.00 -0.04 2.39 1.34 1pm6A17 GLN 12 HE21 -1.06 0.07 -0.05 -0.04 6.97 5.88 1pm6A17 GLN 12 HE22 -0.38 0.04 0.01 -0.04 7.69 7.32 1pm6A17 ARG 13 H -0.11 0.09 0.12 -0.55 8.46 8.01 1pm6A17 ARG 13 HA -0.06 0.10 0.25 -0.75 4.34 3.88 1pm6A17 ARG 13 HB2 -0.05 0.01 0.14 -0.04 1.90 1.96 1pm6A17 ARG 13 HB3 -0.03 -0.05 0.11 -0.04 1.80 1.78 1pm6A17 ARG 13 HG2 -0.02 0.02 -0.10 -0.04 1.67 1.52 1pm6A17 ARG 13 HG3 -0.03 0.01 0.04 -0.04 1.67 1.65 1pm6A17 ARG 13 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.17 1pm6A17 ARG 13 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1pm6A17 ARG 14 H -0.04 0.06 -0.26 -0.55 8.46 7.66 1pm6A17 ARG 14 HA -0.02 0.21 0.80 -0.75 4.34 4.58 1pm6A17 ARG 14 HB2 0.01 -0.04 0.02 -0.04 1.90 1.84 1pm6A17 ARG 14 HB3 0.02 -0.07 0.06 -0.04 1.80 1.77 1pm6A17 ARG 14 HG2 0.02 -0.07 -0.07 -0.04 1.67 1.51 1pm6A17 ARG 14 HG3 -0.00 0.08 -0.14 -0.04 1.67 1.57 1pm6A17 ARG 14 HD2 -0.01 0.10 0.03 -0.04 3.22 3.31 1pm6A17 ARG 14 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.12 1pm6A17 PRO 15 HA -0.07 0.22 0.51 -0.51 4.44 4.58 1pm6A17 PRO 15 HB2 -0.04 -0.07 0.05 -0.04 2.28 2.17 1pm6A17 PRO 15 HB3 -0.06 0.16 0.06 -0.04 2.02 2.14 1pm6A17 PRO 15 HG2 -0.03 -0.07 0.14 -0.04 2.03 2.03 1pm6A17 PRO 15 HG3 -0.03 0.03 0.09 -0.04 2.03 2.07 1pm6A17 PRO 15 HD2 -0.03 0.01 0.18 -0.04 3.68 3.80 1pm6A17 PRO 15 HD3 -0.05 0.34 0.01 -0.04 3.65 3.91 1pm6A17 ARG 16 H -0.06 0.20 0.19 -0.55 8.46 8.24 1pm6A17 ARG 16 HA -0.05 0.12 0.43 -0.75 4.34 4.09 1pm6A17 ARG 16 HB2 -0.14 0.02 0.08 -0.04 1.90 1.82 1pm6A17 ARG 16 HB3 -0.19 -0.14 0.12 -0.04 1.80 1.55 1pm6A17 ARG 16 HG2 -0.01 -0.02 -0.04 -0.04 1.67 1.55 1pm6A17 ARG 16 HG3 0.01 0.22 -0.10 -0.04 1.67 1.75 1pm6A17 ARG 16 HD2 0.15 0.03 0.01 -0.04 3.22 3.37 1pm6A17 ARG 16 HD3 -0.04 -0.06 -0.01 -0.04 3.22 3.07 1pm6A17 SER 17 H -0.12 0.13 0.13 -0.55 8.46 8.05 1pm6A17 SER 17 HA -0.06 0.15 0.64 -0.75 4.49 4.46 1pm6A17 SER 17 HB2 -0.11 -0.03 0.16 -0.04 3.95 3.93 1pm6A17 SER 17 HB3 -0.07 -0.05 0.07 -0.04 3.93 3.84 1pm6A17 LEU 18 H -0.05 0.27 0.18 -0.55 8.37 8.21 1pm6A17 LEU 18 HA -0.06 0.11 0.36 -0.75 4.35 4.00 1pm6A17 LEU 18 HB2 -0.02 -0.01 0.13 -0.04 1.64 1.70 1pm6A17 LEU 18 HB3 -0.01 0.03 0.04 -0.04 1.64 1.66 1pm6A17 LEU 18 HG -0.02 0.07 0.10 -0.04 1.64 1.75 1pm6A17 LEU 18 HD13 0.00 0.01 0.03 -0.04 0.93 0.94 1pm6A17 LEU 18 HD23 0.01 0.00 -0.04 -0.04 0.89 0.82 1pm6A17 GLU 19 H -0.06 0.11 -0.12 -0.55 8.60 7.98 1pm6A17 GLU 19 HA -0.06 0.10 0.54 -0.75 4.29 4.12 1pm6A17 GLU 19 HB2 -0.04 0.08 0.03 -0.04 2.09 2.12 1pm6A17 GLU 19 HB3 -0.03 0.03 0.09 -0.04 1.99 2.04 1pm6A17 GLU 19 HG2 -0.06 -0.11 0.01 -0.04 2.34 2.14 1pm6A17 GLU 19 HG3 -0.07 0.05 -0.08 -0.04 2.34 2.20 1pm6A17 THR 20 H -0.17 0.16 -0.35 -0.55 8.28 7.37 1pm6A17 THR 20 HA -0.23 0.09 0.58 -0.75 4.39 4.08 1pm6A17 THR 20 HB -0.37 0.08 0.16 -0.04 4.32 4.15 1pm6A17 THR 20 HG23 -0.53 0.02 -0.04 -0.04 1.22 0.63 1pm6A17 VAL 21 H -0.36 0.43 -0.05 -0.55 8.24 7.71 1pm6A17 VAL 21 HA -0.42 0.05 0.49 -0.75 4.13 3.50 1pm6A17 VAL 21 HB -0.12 0.05 0.12 -0.04 2.12 2.13 1pm6A17 VAL 21 HG13 -0.09 0.01 -0.08 -0.04 0.97 0.76 1pm6A17 VAL 21 HG23 -0.09 0.02 -0.04 -0.04 0.95 0.80 1pm6A17 ARG 22 H -0.12 0.52 -0.13 -0.55 8.46 8.18 1pm6A17 ARG 22 HA -0.11 0.03 0.53 -0.75 4.34 4.04 1pm6A17 ARG 22 HB2 -0.06 0.04 0.12 -0.04 1.90 1.96 1pm6A17 ARG 22 HB3 -0.06 0.07 0.16 -0.04 1.80 1.92 1pm6A17 ARG 22 HG2 -0.15 -0.01 0.05 -0.04 1.67 1.52 1pm6A17 ARG 22 HG3 -0.03 -0.02 0.01 -0.04 1.67 1.59 1pm6A17 ARG 22 HD2 -0.04 0.06 -0.25 -0.04 3.22 2.95 1pm6A17 ARG 22 HD3 -0.06 -0.02 -0.04 -0.04 3.22 3.05 1pm6A17 ARG 23 H -0.09 0.39 -0.18 -0.55 8.46 8.03 1pm6A17 ARG 23 HA 0.03 0.02 0.63 -0.75 4.34 4.27 1pm6A17 ARG 23 HB2 -0.03 0.07 0.21 -0.04 1.90 2.11 1pm6A17 ARG 23 HB3 0.07 -0.01 0.05 -0.04 1.80 1.87 1pm6A17 ARG 23 HG2 0.01 -0.03 0.06 -0.04 1.67 1.67 1pm6A17 ARG 23 HG3 -0.03 0.14 0.09 -0.04 1.67 1.84 1pm6A17 ARG 23 HD2 0.03 0.01 0.01 -0.04 3.22 3.22 1pm6A17 ARG 23 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1pm6A17 TRP 24 H 0.07 0.59 -0.07 -0.55 7.97 8.01 1pm6A17 TRP 24 HA 0.01 0.05 0.51 -0.75 4.62 4.44 1pm6A17 TRP 24 HB2 0.01 0.14 0.16 -0.04 3.23 3.50 1pm6A17 TRP 24 HB3 0.03 -0.09 0.01 -0.04 3.23 3.14 1pm6A17 TRP 24 HD1 0.02 -0.03 -0.07 -0.04 7.22 7.10 1pm6A17 TRP 24 HE1 0.03 -0.02 -0.04 -0.04 10.20 10.13 1pm6A17 TRP 24 HE3 0.16 0.00 -0.04 -0.04 7.59 7.67 1pm6A17 TRP 24 HZ2 0.05 -0.00 -0.04 -0.04 7.44 7.40 1pm6A17 TRP 24 HZ3 0.30 0.01 -0.03 -0.04 7.13 7.36 1pm6A17 TRP 24 HH2 0.08 0.02 -0.03 -0.04 7.19 7.22 1pm6A17 VAL 25 H 0.10 0.42 -0.19 -0.55 8.24 8.02 1pm6A17 VAL 25 HA -0.01 0.01 0.63 -0.75 4.13 4.01 1pm6A17 VAL 25 HB -0.18 0.09 0.19 -0.04 2.12 2.18 1pm6A17 VAL 25 HG13 -0.34 -0.00 -0.03 -0.04 0.97 0.55 1pm6A17 VAL 25 HG23 -0.10 0.03 0.02 -0.04 0.95 0.86 1pm6A17 ARG 26 H -0.00 0.49 -0.04 -0.55 8.46 8.35 1pm6A17 ARG 26 HA 0.00 0.03 0.54 -0.75 4.34 4.16 1pm6A17 ARG 26 HB2 0.03 0.07 0.20 -0.04 1.90 2.15 1pm6A17 ARG 26 HB3 0.02 -0.03 0.06 -0.04 1.80 1.81 1pm6A17 ARG 26 HG2 -0.01 -0.03 0.06 -0.04 1.67 1.65 1pm6A17 ARG 26 HG3 -0.01 0.08 0.04 -0.04 1.67 1.74 1pm6A17 ARG 26 HD2 0.01 -0.00 0.03 -0.04 3.22 3.22 1pm6A17 ARG 26 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 1pm6A17 GLU 27 H 0.08 0.46 -0.19 -0.55 8.60 8.40 1pm6A17 GLU 27 HA 0.04 0.11 0.67 -0.75 4.29 4.36 1pm6A17 GLU 27 HB2 0.09 0.03 0.12 -0.04 2.09 2.29 1pm6A17 GLU 27 HB3 0.04 -0.01 0.17 -0.04 1.99 2.15 1pm6A17 GLU 27 HG2 0.04 0.00 0.02 -0.04 2.34 2.36 1pm6A17 GLU 27 HG3 0.06 -0.01 -0.03 -0.04 2.34 2.32 1pm6A17 SER 28 H 0.05 0.33 -0.64 -0.55 8.46 7.66 1pm6A17 SER 28 HA 0.08 0.06 0.32 -0.75 4.49 4.20 1pm6A17 SER 28 HB2 0.07 0.01 -0.04 -0.04 3.95 3.95 1pm6A17 SER 28 HB3 0.08 0.04 0.00 -0.04 3.93 4.01 1pm6A17 ARG 29 H 0.09 0.57 -0.08 -0.55 8.46 8.49 1pm6A17 ARG 29 HA 0.01 0.17 0.64 -0.75 4.34 4.40 1pm6A17 ARG 29 HB2 -0.02 0.08 -0.01 -0.04 1.90 1.91 1pm6A17 ARG 29 HB3 -0.08 -0.12 0.03 -0.04 1.80 1.59 1pm6A17 ARG 29 HG2 -0.25 -0.01 0.03 -0.04 1.67 1.41 1pm6A17 ARG 29 HG3 -0.13 0.05 0.11 -0.04 1.67 1.66 1pm6A17 ARG 29 HD2 -0.26 0.00 0.01 -0.04 3.22 2.93 1pm6A17 ARG 29 HD3 -0.82 -0.09 -0.03 -0.04 3.22 2.25 1pm6A17 ILE 30 H 0.12 0.15 -0.11 -0.55 8.25 7.86 1pm6A17 ILE 30 HA 0.17 0.12 0.46 -0.75 4.18 4.17 1pm6A17 ILE 30 HB 0.04 -0.02 -0.02 -0.04 1.89 1.85 1pm6A17 ILE 30 HG12 0.33 -0.00 -0.15 -0.04 1.49 1.63 1pm6A17 ILE 30 HG13 0.33 -0.07 -0.12 -0.04 1.21 1.31 1pm6A17 ILE 30 HG23 -0.14 0.00 -0.35 -0.04 0.93 0.40 1pm6A17 ILE 30 HD13 -0.22 -0.00 -0.05 -0.04 0.88 0.57 1pm6A17 PHE 31 H 0.23 0.68 0.24 -0.55 8.34 8.93 1pm6A17 PHE 31 HA 0.01 0.06 0.60 -0.75 4.62 4.55 1pm6A17 PHE 31 HB2 0.01 0.08 -0.09 -0.04 3.15 3.12 1pm6A17 PHE 31 HB3 0.02 -0.02 0.02 -0.04 3.06 3.04 1pm6A17 PHE 31 HD2 0.00 0.05 -0.19 -0.04 7.28 7.10 1pm6A17 PHE 31 HE2 -0.00 -0.01 0.01 -0.04 7.38 7.34 1pm6A17 PHE 31 HZ -0.00 -0.03 0.02 -0.04 7.32 7.26 1pm6A17 PRO 32 HA -0.73 0.09 0.34 -0.51 4.44 3.63 1pm6A17 PRO 32 HB2 -0.08 0.09 0.01 -0.04 2.28 2.26 1pm6A17 PRO 32 HB3 -0.04 0.01 0.10 -0.04 2.02 2.05 1pm6A17 PRO 32 HG2 0.13 -0.06 0.02 -0.04 2.03 2.08 1pm6A17 PRO 32 HG3 0.12 0.00 0.04 -0.04 2.03 2.16 1pm6A17 PRO 32 HD2 0.07 0.06 0.27 -0.04 3.68 4.05 1pm6A17 PRO 32 HD3 0.08 0.11 0.17 -0.04 3.65 3.97 1pm6A17 PRO 33 HA -0.32 0.22 0.34 -0.51 4.44 4.16 1pm6A17 PRO 33 HB2 -0.21 0.05 0.02 -0.04 2.28 2.10 1pm6A17 PRO 33 HB3 -0.27 0.06 0.11 -0.04 2.02 1.88 1pm6A17 PRO 33 HG2 -0.25 -0.00 0.07 -0.04 2.03 1.81 1pm6A17 PRO 33 HG3 -0.31 0.04 0.07 -0.04 2.03 1.79 1pm6A17 PRO 33 HD2 -0.56 0.04 0.19 -0.04 3.68 3.31 1pm6A17 PRO 33 HD3 -1.59 0.14 0.18 -0.04 3.65 2.34 1pm6A17 PRO 34 HA -0.39 0.12 0.27 -0.51 4.44 3.92 1pm6A17 PRO 34 HB2 -0.46 -0.12 -0.43 -0.04 2.28 1.23 1pm6A17 PRO 34 HB3 -1.63 -0.02 -0.29 -0.04 2.02 0.04 1pm6A17 PRO 34 HG2 -0.39 0.01 -0.02 -0.04 2.03 1.59 1pm6A17 PRO 34 HG3 -1.20 0.00 -0.05 -0.04 2.03 0.74 1pm6A17 PRO 34 HD2 -0.39 0.11 0.18 -0.04 3.68 3.54 1pm6A17 PRO 34 HD3 -0.73 0.17 0.11 -0.04 3.65 3.16 1pm6A17 VAL 35 H -0.36 0.65 0.23 -0.55 8.24 8.21 1pm6A17 VAL 35 HA -0.22 0.08 0.47 -0.75 4.13 3.71 1pm6A17 VAL 35 HB -0.60 -0.01 0.18 -0.04 2.12 1.65 1pm6A17 VAL 35 HG13 -0.23 -0.01 -0.13 -0.04 0.97 0.56 1pm6A17 VAL 35 HG23 -0.53 0.02 0.00 -0.04 0.95 0.40 1pm6A17 LYS 36 H -0.18 0.23 0.16 -0.55 8.42 8.08 1pm6A17 LYS 36 HA -0.43 0.14 0.37 -0.75 4.32 3.64 1pm6A17 LYS 36 HB2 -0.34 0.08 -0.00 -0.04 1.87 1.56 1pm6A17 LYS 36 HB3 -0.23 -0.01 0.10 -0.04 1.79 1.61 1pm6A17 LYS 36 HG2 -1.09 0.04 -0.38 -0.04 1.46 -0.02 1pm6A17 LYS 36 HG3 -0.72 0.01 -0.14 -0.04 1.46 0.57 1pm6A17 LYS 36 HD2 -0.24 -0.17 -0.55 -0.04 1.69 0.69 1pm6A17 LYS 36 HD3 -0.31 0.03 -0.57 -0.04 1.68 0.78 1pm6A17 LYS 36 HE2 -0.12 0.12 -0.07 -0.04 2.99 2.88 1pm6A17 LYS 36 HE3 -0.15 -0.01 -0.07 -0.04 2.99 2.72 1pm6A17 ASP 37 H -0.21 0.72 0.21 -0.55 8.40 8.57 1pm6A17 ASP 37 HA -0.11 0.12 0.63 -0.75 4.63 4.51 1pm6A17 ASP 37 HB2 -0.09 0.05 0.19 -0.04 2.71 2.82 1pm6A17 ASP 37 HB3 -0.07 -0.04 0.14 -0.04 2.70 2.69 1pm6A17 GLY 38 H -0.12 0.42 -0.04 -0.55 8.43 8.14 1pm6A17 GLY 38 HA2 -0.08 0.05 0.36 -0.51 4.01 3.83 1pm6A17 GLY 38 HA3 -0.07 0.06 0.46 -0.51 4.01 3.96 1pm6A17 ARG 39 H -0.11 0.51 -0.10 -0.55 8.46 8.21 1pm6A17 ARG 39 HA -0.15 0.16 0.49 -0.75 4.34 4.08 1pm6A17 ARG 39 HB2 -0.04 -0.00 0.06 -0.04 1.90 1.87 1pm6A17 ARG 39 HB3 -0.05 0.07 -0.11 -0.04 1.80 1.67 1pm6A17 ARG 39 HG2 -0.04 -0.01 0.08 -0.04 1.67 1.65 1pm6A17 ARG 39 HG3 -0.03 -0.02 -0.09 -0.04 1.67 1.50 1pm6A17 ARG 39 HD2 -0.02 0.00 -0.02 -0.04 3.22 3.14 1pm6A17 ARG 39 HD3 -0.02 0.01 -0.04 -0.04 3.22 3.13 1pm6A17 GLU 40 H -0.09 0.16 0.13 -0.55 8.60 8.25 1pm6A17 GLU 40 HA 0.00 0.06 0.57 -0.75 4.29 4.17 1pm6A17 GLU 40 HB2 -0.03 0.06 0.16 -0.04 2.09 2.24 1pm6A17 GLU 40 HB3 0.01 0.02 -0.04 -0.04 1.99 1.95 1pm6A17 GLU 40 HG2 0.02 0.02 0.04 -0.04 2.34 2.38 1pm6A17 GLU 40 HG3 0.04 -0.03 0.06 -0.04 2.34 2.37 1pm6A17 TYR 41 H 0.17 0.09 0.15 -0.55 8.29 8.15 1pm6A17 TYR 41 HA -0.13 0.20 0.40 -0.75 4.56 4.28 1pm6A17 TYR 41 HB2 0.03 -0.09 0.12 -0.04 3.06 3.08 1pm6A17 TYR 41 HB3 -0.24 0.03 -0.14 -0.04 2.98 2.59 1pm6A17 TYR 41 HD2 -0.12 0.01 -0.11 -0.04 7.15 6.89 1pm6A17 TYR 41 HE2 -0.07 0.03 -0.05 -0.04 6.85 6.72 1pm6A17 LEU 42 H -0.11 0.67 0.10 -0.55 8.37 8.49 1pm6A17 LEU 42 HA 0.13 0.06 0.68 -0.75 4.35 4.47 1pm6A17 LEU 42 HB2 -0.22 0.06 0.20 -0.04 1.64 1.64 1pm6A17 LEU 42 HB3 -0.01 0.05 -0.05 -0.04 1.64 1.60 1pm6A17 LEU 42 HG -0.02 -0.05 -0.15 -0.04 1.64 1.38 1pm6A17 LEU 42 HD13 -0.01 0.03 -0.01 -0.04 0.93 0.90 1pm6A17 LEU 42 HD23 0.09 0.00 -0.15 -0.04 0.89 0.79 1pm6A17 PHE 43 H 0.36 0.61 0.21 -0.55 8.34 8.97 1pm6A17 PHE 43 HA -0.02 0.08 0.46 -0.75 4.62 4.39 1pm6A17 PHE 43 HB2 0.11 0.06 -0.05 -0.04 3.15 3.23 1pm6A17 PHE 43 HB3 -0.07 0.12 -0.08 -0.04 3.06 3.00 1pm6A17 PHE 43 HD2 -0.42 0.05 -0.10 -0.04 7.28 6.77 1pm6A17 PHE 43 HE2 -0.44 -0.02 -0.07 -0.04 7.38 6.81 1pm6A17 PHE 43 HZ -0.39 -0.01 -0.08 -0.04 7.32 6.80 1pm6A17 HIS 44 H 0.30 0.26 0.07 -0.55 8.41 8.49 1pm6A17 HIS 44 HA 0.23 0.02 0.77 -0.75 4.63 4.90 1pm6A17 HIS 44 HB2 0.20 0.11 0.06 -0.04 3.26 3.59 1pm6A17 HIS 44 HB3 0.15 0.06 -0.03 -0.04 3.20 3.35 1pm6A17 HIS 44 HD2 0.06 0.07 -0.01 -0.04 6.97 7.04 1pm6A17 HIS 44 HE1 -0.03 0.03 0.02 -0.04 7.75 7.73 1pm6A17 GLU 45 H 0.34 0.11 0.16 -0.55 8.60 8.66 1pm6A17 GLU 45 HA 0.25 0.12 0.51 -0.75 4.29 4.41 1pm6A17 GLU 45 HB2 0.12 0.07 0.07 -0.04 2.09 2.32 1pm6A17 GLU 45 HB3 0.16 -0.01 0.11 -0.04 1.99 2.20 1pm6A17 GLU 45 HG2 0.25 -0.08 0.09 -0.04 2.34 2.57 1pm6A17 GLU 45 HG3 0.17 0.05 -0.06 -0.04 2.34 2.47 1pm6A17 SER 46 H 0.01 -0.02 -0.34 -0.55 8.46 7.56 1pm6A17 SER 46 HA 0.02 0.19 0.63 -0.75 4.49 4.58 1pm6A17 SER 46 HB2 -0.11 -0.03 0.03 -0.04 3.95 3.80 1pm6A17 SER 46 HB3 -0.51 -0.03 0.07 -0.04 3.93 3.41 1pm6A17 ALA 47 H 0.28 0.36 -0.43 -0.55 8.40 8.07 1pm6A17 ALA 47 HA 0.19 0.27 0.63 -0.75 4.34 4.67 1pm6A17 ALA 47 HB3 0.31 -0.04 -0.07 -0.04 1.41 1.56 1pm6A17 VAL 48 H 0.23 0.62 0.27 -0.55 8.24 8.82 1pm6A17 VAL 48 HA 0.43 0.10 0.75 -0.75 4.13 4.65 1pm6A17 VAL 48 HB 0.13 -0.03 0.01 -0.04 2.12 2.18 1pm6A17 VAL 48 HG13 0.11 0.01 -0.23 -0.04 0.97 0.82 1pm6A17 VAL 48 HG23 0.10 0.02 -0.07 -0.04 0.95 0.95 1pm6A17 LYS 49 H 0.25 0.12 0.10 -0.55 8.42 8.34 1pm6A17 LYS 49 HA 0.08 0.24 0.67 -0.75 4.32 4.55 1pm6A17 LYS 49 HB2 -0.35 0.07 -0.13 -0.04 1.87 1.42 1pm6A17 LYS 49 HB3 0.09 -0.05 -0.05 -0.04 1.79 1.74 1pm6A17 LYS 49 HG2 -0.15 0.00 0.04 -0.04 1.46 1.31 1pm6A17 LYS 49 HG3 -0.65 -0.00 -0.04 -0.04 1.46 0.72 1pm6A17 LYS 49 HD2 0.51 -0.00 0.01 -0.04 1.69 2.17 1pm6A17 LYS 49 HD3 0.20 -0.02 0.10 -0.04 1.68 1.91 1pm6A17 LYS 49 HE2 0.12 -0.00 -0.00 -0.04 2.99 3.07 1pm6A17 LYS 49 HE3 0.27 0.01 0.02 -0.04 2.99 3.24 1pm6A17 VAL 50 H 0.02 0.70 0.37 -0.55 8.24 8.78 1pm6A17 VAL 50 HA -0.04 0.03 0.68 -0.75 4.13 4.05 1pm6A17 VAL 50 HB -0.02 0.03 0.11 -0.04 2.12 2.20 1pm6A17 VAL 50 HG13 -0.10 0.05 0.11 -0.04 0.97 0.99 1pm6A17 VAL 50 HG23 -0.08 -0.01 -0.04 -0.04 0.95 0.77 1pm6A17 ASP 51 H -0.07 0.15 0.11 -0.55 8.40 8.04 1pm6A17 ASP 51 HA -0.14 0.11 0.29 -0.75 4.63 4.14 1pm6A17 ASP 51 HB2 -0.07 0.03 0.10 -0.04 2.71 2.72 1pm6A17 ASP 51 HB3 -0.06 -0.01 0.19 -0.04 2.70 2.78 1pm6A17 LEU 52 H -0.11 0.61 0.24 -0.55 8.37 8.56 1pm6A17 LEU 52 HA -0.06 0.05 0.46 -0.75 4.35 4.04 1pm6A17 LEU 52 HB2 -0.07 -0.02 0.21 -0.04 1.64 1.72 1pm6A17 LEU 52 HB3 -0.05 -0.02 0.06 -0.04 1.64 1.59 1pm6A17 LEU 52 HG -0.08 0.15 0.04 -0.04 1.64 1.70 1pm6A17 LEU 52 HD13 -0.04 0.04 -0.00 -0.04 0.93 0.88 1pm6A17 LEU 52 HD23 -0.09 -0.02 -0.05 -0.04 0.89 0.69 1pm6A17 ASN 53 H -0.05 0.39 0.26 -0.55 8.53 8.59 1pm6A17 ASN 53 HA -0.03 0.07 0.63 -0.75 4.76 4.68 1pm6A17 ASN 53 HB2 -0.04 0.04 -0.32 -0.04 2.88 2.52 1pm6A17 ASN 53 HB3 -0.03 0.02 -0.04 -0.04 2.79 2.69 1pm6A17 ASN 53 HD21 -0.02 -0.01 -0.18 -0.04 7.03 6.78 1pm6A17 ASN 53 HD22 -0.01 -0.01 -0.12 -0.04 7.74 7.55 1pm6A17 ARG 54 H -0.02 0.13 0.08 -0.55 8.46 8.10 1pm6A17 ARG 54 HA -0.02 0.18 0.68 -0.75 4.34 4.43 1pm6A17 ARG 54 HB2 -0.02 -0.02 0.02 -0.04 1.90 1.85 1pm6A17 ARG 54 HB3 -0.01 -0.03 0.13 -0.04 1.80 1.84 1pm6A17 ARG 54 HG2 -0.01 -0.04 -0.03 -0.04 1.67 1.54 1pm6A17 ARG 54 HG3 -0.01 0.09 -0.16 -0.04 1.67 1.55 1pm6A17 ARG 54 HD2 -0.02 0.06 0.05 -0.04 3.22 3.27 1pm6A17 ARG 54 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.12 1pm6A17 PRO 55 HA -0.01 0.04 0.47 -0.51 4.44 4.43 1pm6A17 PRO 55 HB2 -0.01 -0.00 -0.01 -0.04 2.28 2.22 1pm6A17 PRO 55 HB3 -0.01 0.03 0.06 -0.04 2.02 2.05 1pm6A17 PRO 55 HG2 -0.01 0.00 0.14 -0.04 2.03 2.12 1pm6A17 PRO 55 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 1pm6A17 PRO 55 HD2 -0.02 0.06 0.29 -0.04 3.68 3.97 1pm6A17 PRO 55 HD3 -0.02 0.29 0.21 -0.04 3.65 4.09 1pm6A17 VAL 56 H -0.01 0.20 0.17 -0.55 8.24 8.05 1pm6A17 VAL 56 HA -0.01 0.09 0.67 -0.75 4.13 4.13 1pm6A17 VAL 56 HB -0.01 0.11 -0.29 -0.04 2.12 1.90 1pm6A17 VAL 56 HG13 -0.00 -0.00 -0.01 -0.04 0.97 0.91 1pm6A17 VAL 56 HG23 -0.00 -0.01 -0.04 -0.04 0.95 0.86 1pm6A17 THR 57 H -0.00 0.25 0.14 -0.55 8.28 8.11 1pm6A17 THR 57 HA -0.00 0.11 0.61 -0.75 4.39 4.35 1pm6A17 THR 57 HB -0.00 0.09 -0.10 -0.04 4.32 4.27 1pm6A17 THR 57 HG23 -0.00 -0.00 -0.07 -0.04 1.22 1.10 1pm6A17 GLY 58 H -0.00 0.21 0.12 -0.55 8.43 8.21 1pm6A17 GLY 58 HA2 -0.00 0.10 0.68 -0.51 4.01 4.27 1pm6A17 GLY 58 HA3 -0.00 0.05 0.24 -0.51 4.01 3.78 1pm6A17 SER 59 H -0.00 0.24 0.15 -0.55 8.46 8.30 1pm6A17 SER 59 HA -0.00 0.14 0.71 -0.75 4.49 4.58 1pm6A17 SER 59 HB2 -0.00 0.04 -0.17 -0.04 3.95 3.78 1pm6A17 SER 59 HB3 -0.00 -0.00 0.01 -0.04 3.93 3.89 1pm6A17 LEU 60 H -0.00 0.23 0.10 -0.55 8.37 8.15 1pm6A17 LEU 60 HA -0.00 0.13 0.81 -0.75 4.35 4.54 1pm6A17 LEU 60 HB2 -0.00 -0.00 -0.22 -0.04 1.64 1.37 1pm6A17 LEU 60 HB3 -0.00 0.01 0.05 -0.04 1.64 1.65 1pm6A17 LEU 60 HG -0.00 0.03 0.04 -0.04 1.64 1.67 1pm6A17 LEU 60 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 1pm6A17 LEU 60 HD23 -0.00 -0.00 -0.18 -0.04 0.89 0.66 1pm6A17 LEU 61 H -0.00 0.21 0.06 -0.55 8.37 8.09 1pm6A17 LEU 61 HA -0.00 0.15 0.82 -0.75 4.35 4.56 1pm6A17 LEU 61 HB2 -0.00 -0.02 -0.01 -0.04 1.64 1.56 1pm6A17 LEU 61 HB3 -0.00 0.01 0.03 -0.04 1.64 1.64 1pm6A17 LEU 61 HG -0.00 0.05 -0.09 -0.04 1.64 1.56 1pm6A17 LEU 61 HD13 -0.00 -0.00 -0.07 -0.04 0.93 0.82 1pm6A17 LEU 61 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.81 1pm6A17 LYS 62 H -0.00 0.19 0.11 -0.55 8.42 8.16 1pm6A17 LYS 62 HA -0.00 0.10 0.70 -0.75 4.32 4.36 1pm6A17 LYS 62 HB2 -0.00 -0.01 -0.02 -0.04 1.87 1.79 1pm6A17 LYS 62 HB3 -0.00 0.01 0.08 -0.04 1.79 1.84 1pm6A17 LYS 62 HG2 -0.00 0.10 -0.13 -0.04 1.46 1.38 1pm6A17 LYS 62 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.44 1pm6A17 LYS 62 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 1pm6A17 LYS 62 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 1pm6A17 LYS 62 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.94 1pm6A17 LYS 62 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1pm6A17 ARG 63 H -0.00 0.14 0.17 -0.55 8.46 8.21 1pm6A17 ARG 63 HA -0.00 0.07 0.44 -0.75 4.34 4.10 1pm6A17 ARG 63 HB2 -0.00 0.01 -0.00 -0.04 1.90 1.86 1pm6A17 ARG 63 HB3 -0.00 0.04 0.04 -0.04 1.80 1.83 1pm6A17 ARG 63 HG2 -0.00 0.03 0.04 -0.04 1.67 1.69 1pm6A17 ARG 63 HG3 -0.00 -0.02 0.13 -0.04 1.67 1.74 1pm6A17 ARG 63 HD2 -0.00 -0.03 -0.12 -0.04 3.22 3.02 1pm6A17 ARG 63 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.20 1pm6A17 ILE 64 H -0.00 0.17 0.09 -0.55 8.25 7.96 1pm6A17 ILE 64 HA -0.00 0.16 0.79 -0.75 4.18 4.38 1pm6A17 ILE 64 HB -0.00 0.05 -0.07 -0.04 1.89 1.83 1pm6A17 ILE 64 HG12 -0.00 -0.02 0.01 -0.04 1.49 1.44 1pm6A17 ILE 64 HG13 -0.00 -0.01 -0.08 -0.04 1.21 1.08 1pm6A17 ILE 64 HG23 -0.00 -0.00 0.11 -0.04 0.93 1.00 1pm6A17 ILE 64 HD13 -0.00 0.01 -0.00 -0.04 0.88 0.84 1pm6A17 ARG 65 H -0.00 0.22 -0.05 -0.55 8.46 8.08 1pm6A17 ARG 65 HA -0.00 0.14 0.86 -0.75 4.34 4.59 1pm6A17 ARG 65 HB2 -0.00 -0.06 -0.06 -0.04 1.90 1.74 1pm6A17 ARG 65 HB3 -0.00 0.00 0.05 -0.04 1.80 1.81 1pm6A17 ARG 65 HG2 -0.00 0.12 -0.07 -0.04 1.67 1.67 1pm6A17 ARG 65 HG3 -0.00 0.00 0.06 -0.04 1.67 1.69 1pm6A17 ARG 65 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.12 1pm6A17 ARG 65 HD3 -0.00 -0.00 -0.04 -0.04 3.22 3.14 1pm6A17 ASN 66 H -0.00 0.16 0.17 -0.55 8.53 8.31 1pm6A17 ASN 66 HA -0.00 0.16 0.79 -0.75 4.76 4.95 1pm6A17 ASN 66 HB2 -0.00 0.00 -0.03 -0.04 2.88 2.81 1pm6A17 ASN 66 HB3 -0.00 0.08 0.04 -0.04 2.79 2.87 1pm6A17 ASN 66 HD21 -0.00 0.01 -0.06 -0.04 7.03 6.94 1pm6A17 ASN 66 HD22 -0.00 -0.01 0.00 -0.04 7.74 7.69 1pm6A17 GLY 67 H -0.00 0.10 0.12 -0.55 8.43 8.11 1pm6A17 GLY 67 HA2 -0.00 0.18 0.72 -0.51 4.01 4.40 1pm6A17 GLY 67 HA3 -0.00 0.00 0.34 -0.51 4.01 3.84 1pm6A17 LYS 68 H -0.00 0.21 0.12 -0.55 8.42 8.20 1pm6A17 LYS 68 HA -0.00 0.11 0.65 -0.75 4.32 4.34 1pm6A17 LYS 68 HB2 -0.00 0.08 -0.16 -0.04 1.87 1.75 1pm6A17 LYS 68 HB3 -0.00 -0.01 0.04 -0.04 1.79 1.78 1pm6A17 LYS 68 HG2 -0.00 0.01 -0.07 -0.04 1.46 1.35 1pm6A17 LYS 68 HG3 -0.00 -0.03 -0.25 -0.04 1.46 1.13 1pm6A17 LYS 68 HD2 -0.00 0.01 -0.07 -0.04 1.69 1.58 1pm6A17 LYS 68 HD3 -0.00 -0.04 0.04 -0.04 1.68 1.65 1pm6A17 LYS 68 HE2 -0.00 0.05 -0.01 -0.04 2.99 2.99 1pm6A17 LYS 68 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1pm6A17 LYS 69 H -0.00 0.21 0.04 -0.55 8.42 8.12 1pm6A17 LYS 69 HA -0.00 0.15 0.86 -0.75 4.32 4.58 1pm6A17 LYS 69 HB2 -0.00 0.02 0.02 -0.04 1.87 1.88 1pm6A17 LYS 69 HB3 -0.00 0.02 -0.05 -0.04 1.79 1.72 1pm6A17 LYS 69 HG2 -0.00 0.01 0.15 -0.04 1.46 1.58 1pm6A17 LYS 69 HG3 -0.00 0.02 0.02 -0.04 1.46 1.46 1pm6A17 LYS 69 HD2 -0.00 0.02 -0.07 -0.04 1.69 1.60 1pm6A17 LYS 69 HD3 -0.00 -0.08 -0.07 -0.04 1.68 1.48 1pm6A17 LYS 69 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 1pm6A17 LYS 69 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.96 1pm6A17 ALA 70 H -0.00 0.26 0.07 -0.55 8.40 8.19 1pm6A17 ALA 70 HA -0.00 0.11 0.71 -0.75 4.34 4.41 1pm6A17 ALA 70 HB3 -0.00 0.03 -0.11 -0.04 1.41 1.29 1pm6A17 LYS 71 H -0.00 0.15 0.12 -0.55 8.42 8.13 1pm6A17 LYS 71 HA -0.00 0.06 0.64 -0.75 4.32 4.26 1pm6A17 LYS 71 HB2 -0.00 0.02 0.14 -0.04 1.87 1.99 1pm6A17 LYS 71 HB3 -0.00 0.01 -0.02 -0.04 1.79 1.75 1pm6A17 LYS 71 HG2 -0.00 0.00 0.03 -0.04 1.46 1.45 1pm6A17 LYS 71 HG3 -0.00 -0.01 -0.04 -0.04 1.46 1.37 1pm6A17 LYS 71 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 1pm6A17 LYS 71 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1pm6A17 LYS 71 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1pm6A17 LYS 71 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1pm6A17 SER 72 H -0.00 0.13 0.10 -0.55 8.46 8.14 1pm6A17 SER 72 HA -0.00 0.14 0.24 -0.75 4.49 4.12 1pm6A17 SER 72 HB2 -0.00 0.03 0.06 -0.04 3.95 4.00 1pm6A17 SER 72 HB3 -0.00 0.04 0.05 -0.04 3.93 3.98