============================================================================= 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 -0.020 -0.883 -6.813 -99.200 -91.000 TRP 8 1.040 -1.507 10.470 -7.782 -99.200 -91.000 TRP6 8 1.020 -2.593 11.852 -9.356 -99.200 -91.000 TRP 24 1.040 -6.027 16.376 -15.157 -99.200 -91.000 TRP6 24 1.020 -4.662 16.889 -13.307 -99.200 -91.000 PHE 31 1.000 1.699 4.367 -18.420 -99.200 -91.000 TYR 41 0.840 -10.234 3.806 -10.794 -99.200 -91.000 PHE 43 1.000 -4.650 7.802 -9.272 -99.200 -91.000 HIS 44 0.900 4.581 3.256 -8.250 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pm6A2 MET 1 HA -0.06 -0.00 0.16 -0.75 4.52 3.86 1pm6A2 MET 1 HB2 -0.19 -0.00 0.01 -0.04 2.15 1.93 1pm6A2 MET 1 HB3 -0.22 -0.08 0.02 -0.04 2.03 1.71 1pm6A2 MET 1 HG2 -0.04 0.01 0.03 -0.04 2.63 2.60 1pm6A2 MET 1 HG3 -0.04 0.01 0.02 -0.04 2.56 2.51 1pm6A2 MET 1 HE3 -0.08 -0.01 0.02 -0.04 2.10 1.99 1pm6A2 TYR 2 H 0.07 0.20 0.07 -0.55 8.29 8.07 1pm6A2 TYR 2 HA 0.07 0.02 0.49 -0.75 4.56 4.39 1pm6A2 TYR 2 HB2 0.05 -0.07 0.07 -0.04 3.06 3.08 1pm6A2 TYR 2 HB3 0.08 0.05 -0.12 -0.04 2.98 2.94 1pm6A2 TYR 2 HD2 0.07 0.05 -0.20 -0.04 7.15 7.03 1pm6A2 TYR 2 HE2 0.02 0.02 -0.05 -0.04 6.85 6.80 1pm6A2 LEU 3 H 0.23 0.54 0.08 -0.55 8.37 8.67 1pm6A2 LEU 3 HA 0.12 0.08 0.67 -0.75 4.35 4.47 1pm6A2 LEU 3 HB2 0.10 0.06 -0.10 -0.04 1.64 1.66 1pm6A2 LEU 3 HB3 0.23 0.05 -0.18 -0.04 1.64 1.69 1pm6A2 LEU 3 HG 0.16 -0.04 -0.29 -0.04 1.64 1.42 1pm6A2 LEU 3 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.89 1pm6A2 LEU 3 HD23 0.12 0.04 -0.14 -0.04 0.89 0.86 1pm6A2 THR 4 H 0.12 0.17 0.12 -0.55 8.28 8.14 1pm6A2 THR 4 HA 0.16 0.20 0.42 -0.75 4.39 4.41 1pm6A2 THR 4 HB 0.08 -0.06 0.12 -0.04 4.32 4.42 1pm6A2 THR 4 HG23 0.08 -0.04 -0.01 -0.04 1.22 1.21 1pm6A2 LEU 5 H 0.22 0.63 0.27 -0.55 8.37 8.94 1pm6A2 LEU 5 HA -0.24 0.11 0.35 -0.75 4.35 3.82 1pm6A2 LEU 5 HB2 0.41 0.08 0.14 -0.04 1.64 2.23 1pm6A2 LEU 5 HB3 0.18 -0.08 0.18 -0.04 1.64 1.88 1pm6A2 LEU 5 HG 0.03 0.02 -0.03 -0.04 1.64 1.63 1pm6A2 LEU 5 HD13 0.24 0.01 -0.01 -0.04 0.93 1.12 1pm6A2 LEU 5 HD23 0.08 0.00 -0.15 -0.04 0.89 0.79 1pm6A2 GLN 6 H 0.08 0.10 -0.11 -0.55 8.47 7.98 1pm6A2 GLN 6 HA 0.03 0.10 0.54 -0.75 4.36 4.27 1pm6A2 GLN 6 HB2 0.04 -0.02 0.10 -0.04 2.15 2.23 1pm6A2 GLN 6 HB3 0.03 0.05 0.02 -0.04 2.02 2.08 1pm6A2 GLN 6 HG2 0.02 -0.02 0.05 -0.04 2.40 2.41 1pm6A2 GLN 6 HG3 0.02 0.03 0.01 -0.04 2.39 2.41 1pm6A2 GLN 6 HE21 -0.00 -0.03 0.03 -0.04 6.97 6.92 1pm6A2 GLN 6 HE22 -0.01 0.05 -0.00 -0.04 7.69 7.69 1pm6A2 GLU 7 H 0.06 0.07 -0.27 -0.55 8.60 7.91 1pm6A2 GLU 7 HA 0.01 0.07 0.47 -0.75 4.29 4.09 1pm6A2 GLU 7 HB2 0.05 -0.10 0.08 -0.04 2.09 2.09 1pm6A2 GLU 7 HB3 0.07 0.07 -0.01 -0.04 1.99 2.09 1pm6A2 GLU 7 HG2 0.03 0.01 0.00 -0.04 2.34 2.34 1pm6A2 GLU 7 HG3 0.02 0.05 0.02 -0.04 2.34 2.38 1pm6A2 TRP 8 H 0.15 0.58 -0.20 -0.55 7.97 7.95 1pm6A2 TRP 8 HA -0.08 0.10 0.45 -0.75 4.62 4.33 1pm6A2 TRP 8 HB2 -0.23 0.04 -0.11 -0.04 3.23 2.89 1pm6A2 TRP 8 HB3 -0.59 0.01 0.07 -0.04 3.23 2.68 1pm6A2 TRP 8 HD1 0.04 0.07 -0.04 -0.04 7.22 7.25 1pm6A2 TRP 8 HE1 0.14 0.52 -0.00 -0.04 10.20 10.81 1pm6A2 TRP 8 HE3 -0.43 0.00 -0.10 -0.04 7.59 7.02 1pm6A2 TRP 8 HZ2 0.18 -0.03 -0.26 -0.04 7.44 7.30 1pm6A2 TRP 8 HZ3 0.13 -0.07 -0.06 -0.04 7.13 7.08 1pm6A2 TRP 8 HH2 0.41 -0.02 -0.11 -0.04 7.19 7.44 1pm6A2 ASN 9 H 0.12 0.50 -0.07 -0.55 8.53 8.53 1pm6A2 ASN 9 HA -0.24 0.05 0.42 -0.75 4.76 4.24 1pm6A2 ASN 9 HB2 0.08 -0.03 0.12 -0.04 2.88 3.01 1pm6A2 ASN 9 HB3 0.00 0.06 0.18 -0.04 2.79 2.99 1pm6A2 ASN 9 HD21 -0.03 -0.03 -0.04 -0.04 7.03 6.89 1pm6A2 ASN 9 HD22 -0.06 0.48 -0.11 -0.04 7.74 8.00 1pm6A2 ALA 10 H -0.05 0.46 -0.19 -0.55 8.40 8.07 1pm6A2 ALA 10 HA -0.07 -0.02 0.42 -0.75 4.34 3.91 1pm6A2 ALA 10 HB3 -0.03 0.00 0.08 -0.04 1.41 1.42 1pm6A2 ARG 11 H -0.14 0.43 -0.29 -0.55 8.46 7.91 1pm6A2 ARG 11 HA -0.10 0.08 0.67 -0.75 4.34 4.22 1pm6A2 ARG 11 HB2 -0.09 -0.07 0.16 -0.04 1.90 1.86 1pm6A2 ARG 11 HB3 -0.07 -0.06 0.05 -0.04 1.80 1.68 1pm6A2 ARG 11 HG2 -0.06 -0.01 0.01 -0.04 1.67 1.57 1pm6A2 ARG 11 HG3 -0.27 0.23 0.04 -0.04 1.67 1.62 1pm6A2 ARG 11 HD2 -0.04 -0.08 0.04 -0.04 3.22 3.10 1pm6A2 ARG 11 HD3 -0.02 0.04 0.03 -0.04 3.22 3.23 1pm6A2 GLN 12 H -0.29 0.34 -0.47 -0.55 8.47 7.50 1pm6A2 GLN 12 HA -0.36 0.12 0.64 -0.75 4.36 4.01 1pm6A2 GLN 12 HB2 -1.20 0.19 -0.07 -0.04 2.15 1.03 1pm6A2 GLN 12 HB3 -0.52 -0.00 0.20 -0.04 2.02 1.66 1pm6A2 GLN 12 HG2 -1.25 -0.08 -0.03 -0.04 2.40 1.00 1pm6A2 GLN 12 HG3 -0.27 -0.06 0.04 -0.04 2.39 2.05 1pm6A2 GLN 12 HE21 -1.39 0.01 -0.08 -0.04 6.97 5.47 1pm6A2 GLN 12 HE22 -0.23 0.19 0.06 -0.04 7.69 7.67 1pm6A2 ARG 13 H -0.13 0.37 -0.23 -0.55 8.46 7.91 1pm6A2 ARG 13 HA -0.06 -0.00 0.36 -0.75 4.34 3.89 1pm6A2 ARG 13 HB2 -0.01 0.10 0.25 -0.04 1.90 2.20 1pm6A2 ARG 13 HB3 -0.02 -0.05 0.06 -0.04 1.80 1.75 1pm6A2 ARG 13 HG2 -0.06 -0.01 -0.10 -0.04 1.67 1.46 1pm6A2 ARG 13 HG3 -0.03 0.03 -0.14 -0.04 1.67 1.49 1pm6A2 ARG 13 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.13 1pm6A2 ARG 13 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 1pm6A2 ARG 14 H -0.06 0.68 -0.10 -0.55 8.46 8.43 1pm6A2 ARG 14 HA -0.05 0.16 0.38 -0.75 4.34 4.08 1pm6A2 ARG 14 HB2 -0.01 -0.08 -0.05 -0.04 1.90 1.72 1pm6A2 ARG 14 HB3 -0.03 0.01 -0.12 -0.04 1.80 1.62 1pm6A2 ARG 14 HG2 -0.02 0.15 0.11 -0.04 1.67 1.88 1pm6A2 ARG 14 HG3 -0.01 -0.05 -0.17 -0.04 1.67 1.39 1pm6A2 ARG 14 HD2 -0.01 -0.06 -0.05 -0.04 3.22 3.07 1pm6A2 ARG 14 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.16 1pm6A2 PRO 15 HA -0.07 0.16 0.38 -0.51 4.44 4.40 1pm6A2 PRO 15 HB2 -0.04 -0.03 0.11 -0.04 2.28 2.28 1pm6A2 PRO 15 HB3 -0.04 0.02 0.08 -0.04 2.02 2.04 1pm6A2 PRO 15 HG2 -0.03 -0.02 0.12 -0.04 2.03 2.06 1pm6A2 PRO 15 HG3 -0.03 0.02 0.09 -0.04 2.03 2.07 1pm6A2 PRO 15 HD2 -0.03 0.05 0.16 -0.04 3.68 3.82 1pm6A2 PRO 15 HD3 -0.05 0.23 0.12 -0.04 3.65 3.91 1pm6A2 ARG 16 H -0.08 0.46 0.15 -0.55 8.46 8.45 1pm6A2 ARG 16 HA -0.06 0.11 0.51 -0.75 4.34 4.15 1pm6A2 ARG 16 HB2 -0.11 0.17 0.13 -0.04 1.90 2.05 1pm6A2 ARG 16 HB3 -0.20 -0.08 0.08 -0.04 1.80 1.56 1pm6A2 ARG 16 HG2 -0.04 -0.07 0.07 -0.04 1.67 1.58 1pm6A2 ARG 16 HG3 -0.02 0.06 -0.04 -0.04 1.67 1.62 1pm6A2 ARG 16 HD2 0.09 0.09 0.03 -0.04 3.22 3.39 1pm6A2 ARG 16 HD3 -0.04 -0.06 0.02 -0.04 3.22 3.10 1pm6A2 SER 17 H -0.11 0.13 0.14 -0.55 8.46 8.07 1pm6A2 SER 17 HA -0.06 0.12 0.58 -0.75 4.49 4.37 1pm6A2 SER 17 HB2 -0.10 -0.01 0.18 -0.04 3.95 3.98 1pm6A2 SER 17 HB3 -0.07 -0.07 0.08 -0.04 3.93 3.83 1pm6A2 LEU 18 H -0.05 0.27 0.20 -0.55 8.37 8.24 1pm6A2 LEU 18 HA -0.06 0.10 0.43 -0.75 4.35 4.06 1pm6A2 LEU 18 HB2 -0.02 0.01 0.13 -0.04 1.64 1.72 1pm6A2 LEU 18 HB3 -0.01 0.02 0.06 -0.04 1.64 1.68 1pm6A2 LEU 18 HG -0.02 0.09 0.09 -0.04 1.64 1.76 1pm6A2 LEU 18 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 1pm6A2 LEU 18 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 1pm6A2 GLU 19 H -0.06 0.09 -0.20 -0.55 8.60 7.88 1pm6A2 GLU 19 HA -0.04 0.10 0.56 -0.75 4.29 4.15 1pm6A2 GLU 19 HB2 -0.05 -0.02 0.03 -0.04 2.09 2.01 1pm6A2 GLU 19 HB3 -0.04 0.08 -0.00 -0.04 1.99 1.98 1pm6A2 GLU 19 HG2 -0.02 0.05 0.03 -0.04 2.34 2.36 1pm6A2 GLU 19 HG3 -0.03 -0.06 0.04 -0.04 2.34 2.26 1pm6A2 THR 20 H -0.17 0.19 -0.30 -0.55 8.28 7.46 1pm6A2 THR 20 HA -0.27 0.09 0.56 -0.75 4.39 4.01 1pm6A2 THR 20 HB -0.42 0.11 0.15 -0.04 4.32 4.12 1pm6A2 THR 20 HG23 -0.56 0.02 -0.02 -0.04 1.22 0.62 1pm6A2 VAL 21 H -0.37 0.36 -0.07 -0.55 8.24 7.61 1pm6A2 VAL 21 HA -0.31 0.08 0.52 -0.75 4.13 3.67 1pm6A2 VAL 21 HB -0.06 0.01 0.10 -0.04 2.12 2.13 1pm6A2 VAL 21 HG13 0.21 0.01 -0.08 -0.04 0.97 1.07 1pm6A2 VAL 21 HG23 -0.08 0.02 -0.01 -0.04 0.95 0.85 1pm6A2 ARG 22 H -0.08 0.50 -0.16 -0.55 8.46 8.17 1pm6A2 ARG 22 HA 0.01 0.01 0.54 -0.75 4.34 4.14 1pm6A2 ARG 22 HB2 0.00 0.03 0.14 -0.04 1.90 2.03 1pm6A2 ARG 22 HB3 -0.02 0.05 0.20 -0.04 1.80 1.99 1pm6A2 ARG 22 HG2 0.02 -0.02 0.00 -0.04 1.67 1.63 1pm6A2 ARG 22 HG3 0.01 0.03 -0.11 -0.04 1.67 1.56 1pm6A2 ARG 22 HD2 0.04 0.02 0.01 -0.04 3.22 3.25 1pm6A2 ARG 22 HD3 0.01 -0.03 0.08 -0.04 3.22 3.24 1pm6A2 ARG 23 H -0.07 0.48 -0.18 -0.55 8.46 8.14 1pm6A2 ARG 23 HA 0.05 0.02 0.61 -0.75 4.34 4.26 1pm6A2 ARG 23 HB2 -0.04 0.08 0.20 -0.04 1.90 2.10 1pm6A2 ARG 23 HB3 0.09 -0.01 0.04 -0.04 1.80 1.87 1pm6A2 ARG 23 HG2 0.02 -0.03 0.05 -0.04 1.67 1.67 1pm6A2 ARG 23 HG3 -0.02 0.10 0.07 -0.04 1.67 1.79 1pm6A2 ARG 23 HD2 -0.01 -0.05 -0.05 -0.04 3.22 3.07 1pm6A2 ARG 23 HD3 0.02 -0.00 -0.00 -0.04 3.22 3.19 1pm6A2 TRP 24 H 0.06 0.55 -0.08 -0.55 7.97 7.96 1pm6A2 TRP 24 HA 0.05 0.06 0.50 -0.75 4.62 4.47 1pm6A2 TRP 24 HB2 0.12 0.07 0.13 -0.04 3.23 3.51 1pm6A2 TRP 24 HB3 0.11 -0.00 -0.03 -0.04 3.23 3.28 1pm6A2 TRP 24 HD1 0.05 -0.04 -0.08 -0.04 7.22 7.11 1pm6A2 TRP 24 HE1 0.05 -0.04 -0.04 -0.04 10.20 10.13 1pm6A2 TRP 24 HE3 0.38 0.01 -0.04 -0.04 7.59 7.89 1pm6A2 TRP 24 HZ2 0.04 -0.02 -0.03 -0.04 7.44 7.39 1pm6A2 TRP 24 HZ3 0.13 0.04 -0.02 -0.04 7.13 7.24 1pm6A2 TRP 24 HH2 0.02 0.04 0.00 -0.04 7.19 7.21 1pm6A2 VAL 25 H 0.16 0.50 -0.16 -0.55 8.24 8.20 1pm6A2 VAL 25 HA -0.01 0.03 0.61 -0.75 4.13 4.01 1pm6A2 VAL 25 HB -0.06 0.05 0.18 -0.04 2.12 2.25 1pm6A2 VAL 25 HG13 -0.37 -0.01 -0.05 -0.04 0.97 0.50 1pm6A2 VAL 25 HG23 -0.03 0.01 -0.02 -0.04 0.95 0.88 1pm6A2 ARG 26 H 0.03 0.59 0.02 -0.55 8.46 8.55 1pm6A2 ARG 26 HA 0.01 0.00 0.52 -0.75 4.34 4.12 1pm6A2 ARG 26 HB2 0.05 0.06 0.24 -0.04 1.90 2.21 1pm6A2 ARG 26 HB3 0.03 -0.02 0.01 -0.04 1.80 1.78 1pm6A2 ARG 26 HG2 0.02 -0.05 0.07 -0.04 1.67 1.67 1pm6A2 ARG 26 HG3 0.02 0.01 -0.01 -0.04 1.67 1.64 1pm6A2 ARG 26 HD2 0.02 -0.01 0.00 -0.04 3.22 3.20 1pm6A2 ARG 26 HD3 0.02 0.00 0.03 -0.04 3.22 3.23 1pm6A2 GLU 27 H 0.09 0.50 -0.22 -0.55 8.60 8.43 1pm6A2 GLU 27 HA 0.05 0.03 0.56 -0.75 4.29 4.18 1pm6A2 GLU 27 HB2 0.11 0.03 0.11 -0.04 2.09 2.29 1pm6A2 GLU 27 HB3 0.12 0.04 0.05 -0.04 1.99 2.16 1pm6A2 GLU 27 HG2 0.07 -0.04 0.01 -0.04 2.34 2.34 1pm6A2 GLU 27 HG3 0.04 0.04 0.05 -0.04 2.34 2.42 1pm6A2 SER 28 H 0.04 0.30 -0.61 -0.55 8.46 7.64 1pm6A2 SER 28 HA 0.02 0.00 0.38 -0.75 4.49 4.14 1pm6A2 SER 28 HB2 0.03 0.08 -0.04 -0.04 3.95 3.97 1pm6A2 SER 28 HB3 0.04 -0.08 0.19 -0.04 3.93 4.04 1pm6A2 ARG 29 H 0.06 0.38 -0.03 -0.55 8.46 8.32 1pm6A2 ARG 29 HA 0.04 0.23 0.81 -0.75 4.34 4.67 1pm6A2 ARG 29 HB2 -0.04 -0.12 0.10 -0.04 1.90 1.80 1pm6A2 ARG 29 HB3 -0.05 0.25 0.20 -0.04 1.80 2.16 1pm6A2 ARG 29 HG2 -0.00 0.10 -0.20 -0.04 1.67 1.53 1pm6A2 ARG 29 HG3 0.02 -0.03 -0.31 -0.04 1.67 1.31 1pm6A2 ARG 29 HD2 -0.07 -0.04 0.05 -0.04 3.22 3.13 1pm6A2 ARG 29 HD3 -0.04 0.01 -0.15 -0.04 3.22 3.00 1pm6A2 ILE 30 H 0.09 0.23 -0.10 -0.55 8.25 7.92 1pm6A2 ILE 30 HA 0.15 0.18 0.78 -0.75 4.18 4.53 1pm6A2 ILE 30 HB -0.04 -0.05 -0.05 -0.04 1.89 1.72 1pm6A2 ILE 30 HG12 0.34 0.00 -0.19 -0.04 1.49 1.60 1pm6A2 ILE 30 HG13 0.17 0.03 -0.59 -0.04 1.21 0.77 1pm6A2 ILE 30 HG23 0.01 0.00 -0.31 -0.04 0.93 0.59 1pm6A2 ILE 30 HD13 0.28 -0.02 -0.19 -0.04 0.88 0.91 1pm6A2 PHE 31 H 0.22 0.72 0.24 -0.55 8.34 8.97 1pm6A2 PHE 31 HA -0.02 0.07 0.71 -0.75 4.62 4.63 1pm6A2 PHE 31 HB2 0.00 -0.02 -0.10 -0.04 3.15 2.99 1pm6A2 PHE 31 HB3 0.01 0.01 -0.05 -0.04 3.06 2.98 1pm6A2 PHE 31 HD2 -0.02 0.03 -0.12 -0.04 7.28 7.12 1pm6A2 PHE 31 HE2 -0.03 0.00 0.01 -0.04 7.38 7.33 1pm6A2 PHE 31 HZ -0.02 -0.02 0.02 -0.04 7.32 7.26 1pm6A2 PRO 32 HA -0.75 0.08 0.38 -0.51 4.44 3.64 1pm6A2 PRO 32 HB2 -0.24 0.07 0.04 -0.04 2.28 2.11 1pm6A2 PRO 32 HB3 -0.17 0.01 0.11 -0.04 2.02 1.92 1pm6A2 PRO 32 HG2 -0.18 -0.06 0.04 -0.04 2.03 1.80 1pm6A2 PRO 32 HG3 -0.36 0.01 0.05 -0.04 2.03 1.69 1pm6A2 PRO 32 HD2 0.15 0.11 0.36 -0.04 3.68 4.26 1pm6A2 PRO 32 HD3 0.07 0.11 0.14 -0.04 3.65 3.93 1pm6A2 PRO 33 HA -0.37 0.19 0.19 -0.51 4.44 3.94 1pm6A2 PRO 33 HB2 -0.25 0.05 0.03 -0.04 2.28 2.07 1pm6A2 PRO 33 HB3 -0.33 0.09 0.14 -0.04 2.02 1.89 1pm6A2 PRO 33 HG2 -0.29 -0.00 0.07 -0.04 2.03 1.77 1pm6A2 PRO 33 HG3 -0.39 0.03 0.09 -0.04 2.03 1.72 1pm6A2 PRO 33 HD2 -0.63 0.05 0.19 -0.04 3.68 3.25 1pm6A2 PRO 33 HD3 -1.83 0.13 0.23 -0.04 3.65 2.14 1pm6A2 PRO 34 HA -0.31 0.19 0.40 -0.51 4.44 4.22 1pm6A2 PRO 34 HB2 -0.51 -0.11 -0.28 -0.04 2.28 1.34 1pm6A2 PRO 34 HB3 -1.69 -0.01 -0.13 -0.04 2.02 0.15 1pm6A2 PRO 34 HG2 -0.69 0.01 0.03 -0.04 2.03 1.34 1pm6A2 PRO 34 HG3 -1.27 0.01 -0.01 -0.04 2.03 0.72 1pm6A2 PRO 34 HD2 -0.43 0.12 0.18 -0.04 3.68 3.51 1pm6A2 PRO 34 HD3 -0.71 0.16 0.12 -0.04 3.65 3.17 1pm6A2 VAL 35 H -0.15 0.65 0.27 -0.55 8.24 8.47 1pm6A2 VAL 35 HA -0.08 0.14 0.68 -0.75 4.13 4.12 1pm6A2 VAL 35 HB -0.26 0.08 0.05 -0.04 2.12 1.95 1pm6A2 VAL 35 HG13 -0.41 0.02 0.04 -0.04 0.97 0.58 1pm6A2 VAL 35 HG23 -0.16 0.02 -0.06 -0.04 0.95 0.71 1pm6A2 LYS 36 H -0.10 0.23 0.11 -0.55 8.42 8.11 1pm6A2 LYS 36 HA -0.46 -0.02 0.55 -0.75 4.32 3.63 1pm6A2 LYS 36 HB2 -0.46 0.05 0.05 -0.04 1.87 1.47 1pm6A2 LYS 36 HB3 -0.20 0.05 0.12 -0.04 1.79 1.71 1pm6A2 LYS 36 HG2 -0.24 0.05 -0.09 -0.04 1.46 1.14 1pm6A2 LYS 36 HG3 -0.29 -0.11 -0.27 -0.04 1.46 0.75 1pm6A2 LYS 36 HD2 -1.37 -0.08 -0.15 -0.04 1.69 0.06 1pm6A2 LYS 36 HD3 -0.60 0.05 -0.07 -0.04 1.68 1.01 1pm6A2 LYS 36 HE2 -0.19 0.09 -0.11 -0.04 2.99 2.74 1pm6A2 LYS 36 HE3 -0.26 -0.09 -0.34 -0.04 2.99 2.25 1pm6A2 ASP 37 H -0.15 0.29 0.17 -0.55 8.40 8.17 1pm6A2 ASP 37 HA -0.09 0.14 0.56 -0.75 4.63 4.48 1pm6A2 ASP 37 HB2 -0.07 0.05 0.10 -0.04 2.71 2.76 1pm6A2 ASP 37 HB3 -0.05 -0.02 0.14 -0.04 2.70 2.72 1pm6A2 GLY 38 H -0.13 0.08 -0.25 -0.55 8.43 7.58 1pm6A2 GLY 38 HA2 -0.08 0.08 0.26 -0.51 4.01 3.76 1pm6A2 GLY 38 HA3 -0.06 0.15 0.55 -0.51 4.01 4.14 1pm6A2 ARG 39 H -0.04 0.14 -0.00 -0.55 8.46 8.00 1pm6A2 ARG 39 HA -0.03 0.15 0.62 -0.75 4.34 4.33 1pm6A2 ARG 39 HB2 -0.02 0.02 0.10 -0.04 1.90 1.97 1pm6A2 ARG 39 HB3 -0.01 -0.03 0.09 -0.04 1.80 1.81 1pm6A2 ARG 39 HG2 -0.00 0.00 -0.00 -0.04 1.67 1.63 1pm6A2 ARG 39 HG3 0.00 -0.01 -0.04 -0.04 1.67 1.58 1pm6A2 ARG 39 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 1pm6A2 ARG 39 HD3 -0.00 0.00 0.01 -0.04 3.22 3.19 1pm6A2 GLU 40 H -0.03 0.11 0.05 -0.55 8.60 8.18 1pm6A2 GLU 40 HA -0.00 0.18 0.54 -0.75 4.29 4.25 1pm6A2 GLU 40 HB2 0.04 0.14 -0.18 -0.04 2.09 2.04 1pm6A2 GLU 40 HB3 0.05 -0.02 -0.02 -0.04 1.99 1.95 1pm6A2 GLU 40 HG2 0.14 0.03 0.08 -0.04 2.34 2.54 1pm6A2 GLU 40 HG3 0.13 0.01 0.16 -0.04 2.34 2.60 1pm6A2 TYR 41 H 0.20 0.13 0.11 -0.55 8.29 8.19 1pm6A2 TYR 41 HA -0.03 0.13 0.48 -0.75 4.56 4.39 1pm6A2 TYR 41 HB2 0.15 -0.07 0.08 -0.04 3.06 3.18 1pm6A2 TYR 41 HB3 -0.04 0.07 -0.20 -0.04 2.98 2.77 1pm6A2 TYR 41 HD2 -0.07 -0.02 -0.29 -0.04 7.15 6.73 1pm6A2 TYR 41 HE2 -0.06 0.06 -0.06 -0.04 6.85 6.75 1pm6A2 LEU 42 H 0.06 0.74 0.26 -0.55 8.37 8.88 1pm6A2 LEU 42 HA 0.19 0.06 0.63 -0.75 4.35 4.47 1pm6A2 LEU 42 HB2 -0.08 0.08 0.20 -0.04 1.64 1.80 1pm6A2 LEU 42 HB3 -0.01 0.04 -0.00 -0.04 1.64 1.63 1pm6A2 LEU 42 HG 0.04 -0.05 -0.13 -0.04 1.64 1.46 1pm6A2 LEU 42 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.86 1pm6A2 LEU 42 HD23 0.12 0.01 -0.25 -0.04 0.89 0.74 1pm6A2 PHE 43 H 0.39 0.62 0.12 -0.55 8.34 8.93 1pm6A2 PHE 43 HA -0.05 0.08 0.51 -0.75 4.62 4.41 1pm6A2 PHE 43 HB2 -0.04 0.15 -0.01 -0.04 3.15 3.20 1pm6A2 PHE 43 HB3 -0.32 0.10 0.02 -0.04 3.06 2.82 1pm6A2 PHE 43 HD2 -0.76 0.01 -0.16 -0.04 7.28 6.33 1pm6A2 PHE 43 HE2 -0.71 -0.04 -0.09 -0.04 7.38 6.50 1pm6A2 PHE 43 HZ -0.40 0.00 -0.08 -0.04 7.32 6.81 1pm6A2 HIS 44 H 0.23 0.23 0.04 -0.55 8.41 8.37 1pm6A2 HIS 44 HA 0.07 0.09 0.72 -0.75 4.63 4.76 1pm6A2 HIS 44 HB2 0.05 0.09 -0.01 -0.04 3.26 3.35 1pm6A2 HIS 44 HB3 0.08 0.08 -0.10 -0.04 3.20 3.22 1pm6A2 HIS 44 HD2 -0.41 0.02 -0.05 -0.04 6.97 6.49 1pm6A2 HIS 44 HE1 -0.01 0.04 -0.01 -0.04 7.75 7.72 1pm6A2 GLU 45 H -0.50 0.24 0.08 -0.55 8.60 7.87 1pm6A2 GLU 45 HA 0.02 0.06 0.43 -0.75 4.29 4.04 1pm6A2 GLU 45 HB2 -0.21 0.34 0.20 -0.04 2.09 2.39 1pm6A2 GLU 45 HB3 -0.35 -0.07 0.11 -0.04 1.99 1.64 1pm6A2 GLU 45 HG2 -0.03 -0.02 0.04 -0.04 2.34 2.29 1pm6A2 GLU 45 HG3 -0.07 -0.00 0.02 -0.04 2.34 2.24 1pm6A2 SER 46 H -0.32 0.03 -0.25 -0.55 8.46 7.38 1pm6A2 SER 46 HA 0.14 0.24 0.64 -0.75 4.49 4.75 1pm6A2 SER 46 HB2 0.13 0.02 0.11 -0.04 3.95 4.17 1pm6A2 SER 46 HB3 0.06 0.00 0.02 -0.04 3.93 3.98 1pm6A2 ALA 47 H 0.36 0.41 -0.46 -0.55 8.40 8.17 1pm6A2 ALA 47 HA 0.29 0.29 0.72 -0.75 4.34 4.88 1pm6A2 ALA 47 HB3 0.29 -0.02 -0.03 -0.04 1.41 1.60 1pm6A2 VAL 48 H 0.28 0.61 0.22 -0.55 8.24 8.80 1pm6A2 VAL 48 HA 0.38 0.12 0.67 -0.75 4.13 4.55 1pm6A2 VAL 48 HB 0.11 -0.06 0.08 -0.04 2.12 2.21 1pm6A2 VAL 48 HG13 0.12 0.01 -0.22 -0.04 0.97 0.84 1pm6A2 VAL 48 HG23 0.11 0.02 -0.11 -0.04 0.95 0.94 1pm6A2 LYS 49 H 0.12 0.10 0.11 -0.55 8.42 8.20 1pm6A2 LYS 49 HA 0.08 0.22 0.67 -0.75 4.32 4.53 1pm6A2 LYS 49 HB2 -0.15 -0.08 0.11 -0.04 1.87 1.71 1pm6A2 LYS 49 HB3 -0.23 0.16 0.03 -0.04 1.79 1.71 1pm6A2 LYS 49 HG2 -0.87 -0.00 0.00 -0.04 1.46 0.55 1pm6A2 LYS 49 HG3 0.03 0.00 -0.02 -0.04 1.46 1.43 1pm6A2 LYS 49 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 1pm6A2 LYS 49 HD3 0.02 -0.05 0.08 -0.04 1.68 1.68 1pm6A2 LYS 49 HE2 -0.59 -0.01 -0.00 -0.04 2.99 2.35 1pm6A2 LYS 49 HE3 -0.10 0.02 0.00 -0.04 2.99 2.87 1pm6A2 VAL 50 H 0.03 0.55 0.02 -0.55 8.24 8.29 1pm6A2 VAL 50 HA -0.01 0.03 0.73 -0.75 4.13 4.12 1pm6A2 VAL 50 HB 0.06 0.00 -0.05 -0.04 2.12 2.08 1pm6A2 VAL 50 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.78 1pm6A2 VAL 50 HG23 -0.15 -0.02 -0.07 -0.04 0.95 0.68 1pm6A2 ASP 51 H -0.05 0.12 0.07 -0.55 8.40 8.00 1pm6A2 ASP 51 HA -0.05 -0.06 0.33 -0.75 4.63 4.10 1pm6A2 ASP 51 HB2 -0.06 -0.06 -0.10 -0.04 2.71 2.45 1pm6A2 ASP 51 HB3 -0.05 0.22 0.06 -0.04 2.70 2.89 1pm6A2 LEU 52 H -0.05 0.08 -0.04 -0.55 8.37 7.82 1pm6A2 LEU 52 HA -0.07 0.15 0.45 -0.75 4.35 4.14 1pm6A2 LEU 52 HB2 -0.14 0.03 -0.38 -0.04 1.64 1.11 1pm6A2 LEU 52 HB3 -0.10 -0.07 0.04 -0.04 1.64 1.47 1pm6A2 LEU 52 HG -0.16 0.08 0.10 -0.04 1.64 1.62 1pm6A2 LEU 52 HD13 -0.52 -0.00 -0.04 -0.04 0.93 0.33 1pm6A2 LEU 52 HD23 -0.06 -0.02 -0.07 -0.04 0.89 0.70 1pm6A2 ASN 53 H -0.04 0.19 0.17 -0.55 8.53 8.30 1pm6A2 ASN 53 HA -0.02 0.15 0.63 -0.75 4.76 4.77 1pm6A2 ASN 53 HB2 -0.02 -0.02 0.02 -0.04 2.88 2.83 1pm6A2 ASN 53 HB3 -0.01 0.08 0.09 -0.04 2.79 2.91 1pm6A2 ASN 53 HD21 0.00 -0.02 0.08 -0.04 7.03 7.05 1pm6A2 ASN 53 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.69 1pm6A2 ARG 54 H -0.01 0.11 0.13 -0.55 8.46 8.13 1pm6A2 ARG 54 HA -0.02 0.10 0.69 -0.75 4.34 4.35 1pm6A2 ARG 54 HB2 -0.01 -0.04 0.12 -0.04 1.90 1.93 1pm6A2 ARG 54 HB3 -0.01 0.08 -0.03 -0.04 1.80 1.79 1pm6A2 ARG 54 HG2 -0.01 0.02 0.06 -0.04 1.67 1.70 1pm6A2 ARG 54 HG3 -0.01 -0.03 0.01 -0.04 1.67 1.59 1pm6A2 ARG 54 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1pm6A2 ARG 54 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.14 1pm6A2 PRO 55 HA -0.01 0.12 0.40 -0.51 4.44 4.44 1pm6A2 PRO 55 HB2 -0.01 -0.08 0.18 -0.04 2.28 2.33 1pm6A2 PRO 55 HB3 -0.01 0.06 0.11 -0.04 2.02 2.13 1pm6A2 PRO 55 HG2 -0.01 0.07 -0.00 -0.04 2.03 2.05 1pm6A2 PRO 55 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 1pm6A2 PRO 55 HD2 -0.01 0.07 0.15 -0.04 3.68 3.84 1pm6A2 PRO 55 HD3 -0.02 0.16 0.20 -0.04 3.65 3.95 1pm6A2 VAL 56 H -0.01 0.09 0.10 -0.55 8.24 7.88 1pm6A2 VAL 56 HA -0.00 0.06 0.46 -0.75 4.13 3.89 1pm6A2 VAL 56 HB -0.00 -0.01 0.14 -0.04 2.12 2.21 1pm6A2 VAL 56 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.83 1pm6A2 VAL 56 HG23 -0.00 0.01 0.04 -0.04 0.95 0.95 1pm6A2 THR 57 H -0.00 0.16 0.16 -0.55 8.28 8.05 1pm6A2 THR 57 HA -0.00 0.09 0.17 -0.75 4.39 3.88 1pm6A2 THR 57 HB -0.00 -0.00 -0.01 -0.04 4.32 4.27 1pm6A2 THR 57 HG23 -0.00 0.05 -0.01 -0.04 1.22 1.21 1pm6A2 GLY 58 H -0.00 0.36 0.25 -0.55 8.43 8.48 1pm6A2 GLY 58 HA2 -0.00 0.06 0.47 -0.51 4.01 4.02 1pm6A2 GLY 58 HA3 -0.00 0.03 0.39 -0.51 4.01 3.92 1pm6A2 SER 59 H -0.00 0.52 -0.02 -0.55 8.46 8.41 1pm6A2 SER 59 HA -0.00 0.13 0.57 -0.75 4.49 4.43 1pm6A2 SER 59 HB2 -0.00 0.00 0.01 -0.04 3.95 3.92 1pm6A2 SER 59 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.94 1pm6A2 LEU 60 H -0.00 0.18 -0.02 -0.55 8.37 7.98 1pm6A2 LEU 60 HA -0.00 0.16 0.86 -0.75 4.35 4.61 1pm6A2 LEU 60 HB2 -0.00 0.01 0.02 -0.04 1.64 1.63 1pm6A2 LEU 60 HB3 -0.00 0.02 -0.01 -0.04 1.64 1.61 1pm6A2 LEU 60 HG -0.00 0.01 -0.02 -0.04 1.64 1.59 1pm6A2 LEU 60 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 1pm6A2 LEU 60 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.84 1pm6A2 LEU 61 H -0.00 0.23 0.09 -0.55 8.37 8.14 1pm6A2 LEU 61 HA -0.00 0.10 0.71 -0.75 4.35 4.41 1pm6A2 LEU 61 HB2 -0.00 0.00 -0.01 -0.04 1.64 1.59 1pm6A2 LEU 61 HB3 -0.00 0.08 -0.23 -0.04 1.64 1.45 1pm6A2 LEU 61 HG -0.00 -0.01 0.08 -0.04 1.64 1.66 1pm6A2 LEU 61 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.82 1pm6A2 LEU 61 HD23 -0.00 0.01 -0.12 -0.04 0.89 0.74 1pm6A2 LYS 62 H -0.00 0.23 0.08 -0.55 8.42 8.17 1pm6A2 LYS 62 HA -0.00 0.13 0.73 -0.75 4.32 4.43 1pm6A2 LYS 62 HB2 -0.00 0.01 -0.19 -0.04 1.87 1.64 1pm6A2 LYS 62 HB3 -0.00 -0.01 0.02 -0.04 1.79 1.76 1pm6A2 LYS 62 HG2 -0.00 0.03 -0.15 -0.04 1.46 1.30 1pm6A2 LYS 62 HG3 -0.00 0.04 0.06 -0.04 1.46 1.52 1pm6A2 LYS 62 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 1pm6A2 LYS 62 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.55 1pm6A2 LYS 62 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 1pm6A2 LYS 62 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1pm6A2 ARG 63 H -0.00 0.20 0.11 -0.55 8.46 8.22 1pm6A2 ARG 63 HA -0.00 0.14 0.87 -0.75 4.34 4.59 1pm6A2 ARG 63 HB2 -0.00 0.07 0.02 -0.04 1.90 1.95 1pm6A2 ARG 63 HB3 -0.00 0.00 -0.02 -0.04 1.80 1.74 1pm6A2 ARG 63 HG2 -0.00 -0.00 0.03 -0.04 1.67 1.65 1pm6A2 ARG 63 HG3 -0.00 0.02 -0.04 -0.04 1.67 1.61 1pm6A2 ARG 63 HD2 -0.00 -0.07 -0.01 -0.04 3.22 3.11 1pm6A2 ARG 63 HD3 -0.00 0.01 0.03 -0.04 3.22 3.22 1pm6A2 ILE 64 H -0.00 0.16 0.14 -0.55 8.25 8.01 1pm6A2 ILE 64 HA -0.00 0.15 0.83 -0.75 4.18 4.41 1pm6A2 ILE 64 HB -0.00 0.06 0.04 -0.04 1.89 1.95 1pm6A2 ILE 64 HG12 -0.00 0.01 0.03 -0.04 1.49 1.48 1pm6A2 ILE 64 HG13 -0.00 -0.02 -0.04 -0.04 1.21 1.11 1pm6A2 ILE 64 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.81 1pm6A2 ILE 64 HD13 -0.00 0.01 -0.07 -0.04 0.88 0.78 1pm6A2 ARG 65 H -0.00 0.16 0.15 -0.55 8.46 8.22 1pm6A2 ARG 65 HA -0.00 0.15 0.84 -0.75 4.34 4.57 1pm6A2 ARG 65 HB2 -0.00 0.04 0.04 -0.04 1.90 1.94 1pm6A2 ARG 65 HB3 -0.00 0.02 -0.01 -0.04 1.80 1.77 1pm6A2 ARG 65 HG2 -0.00 -0.03 0.06 -0.04 1.67 1.66 1pm6A2 ARG 65 HG3 -0.00 -0.01 -0.23 -0.04 1.67 1.39 1pm6A2 ARG 65 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.16 1pm6A2 ARG 65 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.17 1pm6A2 ASN 66 H -0.00 0.18 0.13 -0.55 8.53 8.30 1pm6A2 ASN 66 HA -0.00 0.16 0.84 -0.75 4.76 5.01 1pm6A2 ASN 66 HB2 -0.00 0.01 -0.04 -0.04 2.88 2.81 1pm6A2 ASN 66 HB3 -0.00 0.00 0.04 -0.04 2.79 2.79 1pm6A2 ASN 66 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.95 1pm6A2 ASN 66 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.70 1pm6A2 GLY 67 H -0.00 0.15 0.10 -0.55 8.43 8.13 1pm6A2 GLY 67 HA2 -0.00 0.05 0.44 -0.51 4.01 3.99 1pm6A2 GLY 67 HA3 -0.00 0.04 0.28 -0.51 4.01 3.82 1pm6A2 LYS 68 H -0.00 0.16 0.17 -0.55 8.42 8.20 1pm6A2 LYS 68 HA -0.00 0.08 0.51 -0.75 4.32 4.16 1pm6A2 LYS 68 HB2 -0.00 0.04 0.06 -0.04 1.87 1.93 1pm6A2 LYS 68 HB3 -0.00 -0.01 0.13 -0.04 1.79 1.86 1pm6A2 LYS 68 HG2 -0.00 -0.00 -0.00 -0.04 1.46 1.41 1pm6A2 LYS 68 HG3 -0.00 -0.02 -0.01 -0.04 1.46 1.39 1pm6A2 LYS 68 HD2 -0.00 -0.05 -0.16 -0.04 1.69 1.43 1pm6A2 LYS 68 HD3 -0.00 0.18 -0.29 -0.04 1.68 1.52 1pm6A2 LYS 68 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1pm6A2 LYS 68 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.88 1pm6A2 LYS 69 H -0.00 0.14 0.17 -0.55 8.42 8.18 1pm6A2 LYS 69 HA -0.00 0.09 0.62 -0.75 4.32 4.28 1pm6A2 LYS 69 HB2 -0.00 0.10 0.00 -0.04 1.87 1.93 1pm6A2 LYS 69 HB3 -0.00 0.01 0.02 -0.04 1.79 1.78 1pm6A2 LYS 69 HG2 -0.00 -0.05 -0.08 -0.04 1.46 1.29 1pm6A2 LYS 69 HG3 -0.00 0.05 -0.08 -0.04 1.46 1.39 1pm6A2 LYS 69 HD2 -0.00 0.02 0.02 -0.04 1.69 1.70 1pm6A2 LYS 69 HD3 -0.00 -0.01 0.13 -0.04 1.68 1.77 1pm6A2 LYS 69 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.93 1pm6A2 LYS 69 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 1pm6A2 ALA 70 H -0.00 0.17 0.17 -0.55 8.40 8.20 1pm6A2 ALA 70 HA -0.00 0.10 0.78 -0.75 4.34 4.47 1pm6A2 ALA 70 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 1pm6A2 LYS 71 H -0.00 0.09 0.08 -0.55 8.42 8.03 1pm6A2 LYS 71 HA -0.00 -0.06 0.37 -0.75 4.32 3.88 1pm6A2 LYS 71 HB2 -0.00 -0.04 -0.07 -0.04 1.87 1.72 1pm6A2 LYS 71 HB3 -0.00 0.19 0.23 -0.04 1.79 2.17 1pm6A2 LYS 71 HG2 -0.00 0.01 0.00 -0.04 1.46 1.43 1pm6A2 LYS 71 HG3 -0.00 0.03 -0.13 -0.04 1.46 1.32 1pm6A2 LYS 71 HD2 -0.00 -0.06 0.03 -0.04 1.69 1.62 1pm6A2 LYS 71 HD3 -0.00 0.00 0.00 -0.04 1.68 1.65 1pm6A2 LYS 71 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1pm6A2 LYS 71 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1pm6A2 SER 72 H -0.00 0.06 0.00 -0.55 8.46 7.97 1pm6A2 SER 72 HA -0.00 0.19 0.32 -0.75 4.49 4.24 1pm6A2 SER 72 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.97 1pm6A2 SER 72 HB3 -0.00 0.04 0.04 -0.04 3.93 3.97