============================================================================= 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 -1.382 -1.057 -5.230 -99.200 -91.000 TRP 8 1.040 -1.511 10.516 -7.942 -99.200 -91.000 TRP6 8 1.020 -2.384 12.015 -9.537 -99.200 -91.000 TRP 24 1.040 -6.384 16.333 -14.612 -99.200 -91.000 TRP6 24 1.020 -4.857 16.817 -12.884 -99.200 -91.000 PHE 31 1.000 1.825 4.052 -18.818 -99.200 -91.000 TYR 41 0.840 -10.002 3.457 -11.272 -99.200 -91.000 PHE 43 1.000 -4.420 7.674 -9.089 -99.200 -91.000 HIS 44 0.900 4.130 1.709 -6.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pm6A1 MET 1 HA -0.09 -0.01 0.21 -0.75 4.52 3.87 1pm6A1 MET 1 HB2 -0.16 -0.03 0.04 -0.04 2.15 1.96 1pm6A1 MET 1 HB3 -0.27 -0.01 -0.06 -0.04 2.03 1.64 1pm6A1 MET 1 HG2 -0.07 0.01 0.01 -0.04 2.63 2.53 1pm6A1 MET 1 HG3 -0.02 0.01 0.03 -0.04 2.56 2.53 1pm6A1 MET 1 HE3 -0.01 0.00 0.02 -0.04 2.10 2.07 1pm6A1 TYR 2 H 0.05 0.20 0.07 -0.55 8.29 8.06 1pm6A1 TYR 2 HA 0.05 0.09 0.75 -0.75 4.56 4.69 1pm6A1 TYR 2 HB2 0.06 -0.04 0.02 -0.04 3.06 3.06 1pm6A1 TYR 2 HB3 0.09 0.01 -0.19 -0.04 2.98 2.84 1pm6A1 TYR 2 HD2 0.09 0.01 -0.24 -0.04 7.15 6.97 1pm6A1 TYR 2 HE2 0.05 0.01 -0.05 -0.04 6.85 6.82 1pm6A1 LEU 3 H 0.22 0.71 0.31 -0.55 8.37 9.06 1pm6A1 LEU 3 HA 0.12 0.07 0.68 -0.75 4.35 4.46 1pm6A1 LEU 3 HB2 0.11 0.01 -0.02 -0.04 1.64 1.71 1pm6A1 LEU 3 HB3 0.26 0.07 -0.06 -0.04 1.64 1.87 1pm6A1 LEU 3 HG 0.16 -0.05 -0.21 -0.04 1.64 1.49 1pm6A1 LEU 3 HD13 0.05 0.01 -0.05 -0.04 0.93 0.90 1pm6A1 LEU 3 HD23 0.17 0.03 -0.18 -0.04 0.89 0.87 1pm6A1 THR 4 H 0.11 0.13 0.14 -0.55 8.28 8.11 1pm6A1 THR 4 HA 0.15 0.19 0.61 -0.75 4.39 4.59 1pm6A1 THR 4 HB 0.07 -0.07 0.13 -0.04 4.32 4.41 1pm6A1 THR 4 HG23 0.07 -0.04 0.02 -0.04 1.22 1.23 1pm6A1 LEU 5 H 0.20 0.42 0.23 -0.55 8.37 8.68 1pm6A1 LEU 5 HA -0.15 0.11 0.42 -0.75 4.35 3.97 1pm6A1 LEU 5 HB2 0.35 0.19 0.19 -0.04 1.64 2.32 1pm6A1 LEU 5 HB3 0.14 -0.07 0.17 -0.04 1.64 1.84 1pm6A1 LEU 5 HG 0.05 0.02 0.01 -0.04 1.64 1.68 1pm6A1 LEU 5 HD13 0.17 0.01 0.00 -0.04 0.93 1.07 1pm6A1 LEU 5 HD23 0.03 0.01 -0.14 -0.04 0.89 0.75 1pm6A1 GLN 6 H 0.07 0.10 -0.15 -0.55 8.47 7.94 1pm6A1 GLN 6 HA 0.02 0.07 0.53 -0.75 4.36 4.23 1pm6A1 GLN 6 HB2 0.03 0.01 0.09 -0.04 2.15 2.23 1pm6A1 GLN 6 HB3 0.03 -0.00 0.06 -0.04 2.02 2.07 1pm6A1 GLN 6 HG2 0.01 0.05 -0.15 -0.04 2.40 2.27 1pm6A1 GLN 6 HG3 0.00 -0.01 0.02 -0.04 2.39 2.36 1pm6A1 GLN 6 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.92 1pm6A1 GLN 6 HE22 0.00 0.03 -0.01 -0.04 7.69 7.67 1pm6A1 GLU 7 H 0.06 0.08 -0.27 -0.55 8.60 7.93 1pm6A1 GLU 7 HA 0.01 0.10 0.57 -0.75 4.29 4.21 1pm6A1 GLU 7 HB2 0.06 -0.09 0.12 -0.04 2.09 2.15 1pm6A1 GLU 7 HB3 0.03 0.08 0.03 -0.04 1.99 2.09 1pm6A1 GLU 7 HG2 0.03 0.06 0.03 -0.04 2.34 2.41 1pm6A1 GLU 7 HG3 0.02 0.05 0.00 -0.04 2.34 2.37 1pm6A1 TRP 8 H 0.13 0.54 -0.17 -0.55 7.97 7.91 1pm6A1 TRP 8 HA -0.12 0.09 0.51 -0.75 4.62 4.34 1pm6A1 TRP 8 HB2 -0.36 0.01 -0.08 -0.04 3.23 2.75 1pm6A1 TRP 8 HB3 -0.64 0.02 0.08 -0.04 3.23 2.66 1pm6A1 TRP 8 HD1 -0.02 -0.03 -0.08 -0.04 7.22 7.05 1pm6A1 TRP 8 HE1 0.13 0.69 0.05 -0.04 10.20 11.03 1pm6A1 TRP 8 HE3 -0.32 0.00 -0.22 -0.04 7.59 7.01 1pm6A1 TRP 8 HZ2 0.16 -0.04 -0.13 -0.04 7.44 7.39 1pm6A1 TRP 8 HZ3 0.21 -0.05 -0.08 -0.04 7.13 7.16 1pm6A1 TRP 8 HH2 0.39 -0.01 -0.10 -0.04 7.19 7.44 1pm6A1 ASN 9 H 0.13 0.52 -0.06 -0.55 8.53 8.57 1pm6A1 ASN 9 HA -0.06 0.04 0.44 -0.75 4.76 4.42 1pm6A1 ASN 9 HB2 0.03 -0.01 0.09 -0.04 2.88 2.96 1pm6A1 ASN 9 HB3 -0.00 0.07 0.13 -0.04 2.79 2.95 1pm6A1 ASN 9 HD21 -0.04 0.06 -0.17 -0.04 7.03 6.83 1pm6A1 ASN 9 HD22 -0.07 -0.10 -0.37 -0.04 7.74 7.17 1pm6A1 ALA 10 H -0.03 0.43 -0.15 -0.55 8.40 8.10 1pm6A1 ALA 10 HA -0.05 0.02 0.43 -0.75 4.34 3.99 1pm6A1 ALA 10 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.41 1pm6A1 ARG 11 H -0.13 0.33 -0.32 -0.55 8.46 7.79 1pm6A1 ARG 11 HA -0.11 0.03 0.61 -0.75 4.34 4.12 1pm6A1 ARG 11 HB2 -0.20 0.10 0.14 -0.04 1.90 1.91 1pm6A1 ARG 11 HB3 -0.18 -0.05 0.01 -0.04 1.80 1.53 1pm6A1 ARG 11 HG2 -0.07 -0.04 0.02 -0.04 1.67 1.54 1pm6A1 ARG 11 HG3 -0.06 -0.04 -0.04 -0.04 1.67 1.49 1pm6A1 ARG 11 HD2 -0.03 0.11 -0.08 -0.04 3.22 3.18 1pm6A1 ARG 11 HD3 -0.04 -0.03 -0.05 -0.04 3.22 3.06 1pm6A1 GLN 12 H -0.32 0.35 -0.23 -0.55 8.47 7.72 1pm6A1 GLN 12 HA -0.27 -0.04 0.59 -0.75 4.36 3.88 1pm6A1 GLN 12 HB2 -0.21 0.05 0.10 -0.04 2.15 2.04 1pm6A1 GLN 12 HB3 -0.10 -0.01 -0.05 -0.04 2.02 1.82 1pm6A1 GLN 12 HG2 -1.39 0.17 -0.07 -0.04 2.40 1.07 1pm6A1 GLN 12 HG3 -0.66 -0.10 -0.05 -0.04 2.39 1.54 1pm6A1 GLN 12 HE21 -1.24 0.04 -0.10 -0.04 6.97 5.64 1pm6A1 GLN 12 HE22 -0.51 -0.01 -0.03 -0.04 7.69 7.10 1pm6A1 ARG 13 H -0.10 0.10 0.13 -0.55 8.46 8.04 1pm6A1 ARG 13 HA -0.05 -0.01 0.23 -0.75 4.34 3.75 1pm6A1 ARG 13 HB2 -0.03 -0.02 0.05 -0.04 1.90 1.86 1pm6A1 ARG 13 HB3 -0.05 0.02 0.14 -0.04 1.80 1.88 1pm6A1 ARG 13 HG2 -0.04 -0.04 0.11 -0.04 1.67 1.67 1pm6A1 ARG 13 HG3 -0.01 0.02 0.08 -0.04 1.67 1.71 1pm6A1 ARG 13 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.17 1pm6A1 ARG 13 HD3 -0.03 0.00 0.06 -0.04 3.22 3.21 1pm6A1 ARG 14 H -0.03 0.10 0.12 -0.55 8.46 8.09 1pm6A1 ARG 14 HA -0.02 -0.01 0.38 -0.75 4.34 3.94 1pm6A1 ARG 14 HB2 -0.00 -0.09 -0.06 -0.04 1.90 1.70 1pm6A1 ARG 14 HB3 0.01 0.12 0.32 -0.04 1.80 2.21 1pm6A1 ARG 14 HG2 -0.00 0.07 -0.08 -0.04 1.67 1.62 1pm6A1 ARG 14 HG3 -0.00 -0.05 0.02 -0.04 1.67 1.59 1pm6A1 ARG 14 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.17 1pm6A1 ARG 14 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 1pm6A1 PRO 15 HA -0.05 0.12 0.28 -0.51 4.44 4.28 1pm6A1 PRO 15 HB2 -0.04 -0.12 -0.14 -0.04 2.28 1.94 1pm6A1 PRO 15 HB3 -0.06 0.27 -0.09 -0.04 2.02 2.11 1pm6A1 PRO 15 HG2 -0.03 -0.04 0.10 -0.04 2.03 2.03 1pm6A1 PRO 15 HG3 -0.03 0.03 0.09 -0.04 2.03 2.07 1pm6A1 PRO 15 HD2 -0.02 -0.00 0.20 -0.04 3.68 3.82 1pm6A1 PRO 15 HD3 -0.04 0.23 0.16 -0.04 3.65 3.96 1pm6A1 ARG 16 H -0.06 0.12 0.13 -0.55 8.46 8.09 1pm6A1 ARG 16 HA -0.03 0.19 0.62 -0.75 4.34 4.37 1pm6A1 ARG 16 HB2 -0.09 -0.08 0.19 -0.04 1.90 1.88 1pm6A1 ARG 16 HB3 -0.04 -0.04 0.05 -0.04 1.80 1.73 1pm6A1 ARG 16 HG2 0.02 -0.01 -0.05 -0.04 1.67 1.58 1pm6A1 ARG 16 HG3 0.03 0.31 -0.06 -0.04 1.67 1.91 1pm6A1 ARG 16 HD2 0.17 -0.02 0.01 -0.04 3.22 3.35 1pm6A1 ARG 16 HD3 0.09 -0.07 0.00 -0.04 3.22 3.20 1pm6A1 SER 17 H -0.16 0.18 0.18 -0.55 8.46 8.12 1pm6A1 SER 17 HA -0.07 0.19 0.39 -0.75 4.49 4.25 1pm6A1 SER 17 HB2 -0.06 -0.02 0.17 -0.04 3.95 4.00 1pm6A1 SER 17 HB3 -0.06 0.26 -0.06 -0.04 3.93 4.03 1pm6A1 LEU 18 H -0.06 0.26 0.13 -0.55 8.37 8.15 1pm6A1 LEU 18 HA -0.07 0.12 0.56 -0.75 4.35 4.20 1pm6A1 LEU 18 HB2 -0.03 0.03 0.12 -0.04 1.64 1.73 1pm6A1 LEU 18 HB3 -0.02 0.03 0.05 -0.04 1.64 1.67 1pm6A1 LEU 18 HG -0.03 0.02 0.06 -0.04 1.64 1.65 1pm6A1 LEU 18 HD13 -0.00 0.02 0.02 -0.04 0.93 0.93 1pm6A1 LEU 18 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.81 1pm6A1 GLU 19 H -0.07 0.09 -0.08 -0.55 8.60 8.00 1pm6A1 GLU 19 HA -0.06 0.11 0.59 -0.75 4.29 4.19 1pm6A1 GLU 19 HB2 -0.05 0.01 0.04 -0.04 2.09 2.05 1pm6A1 GLU 19 HB3 -0.04 0.08 0.01 -0.04 1.99 2.00 1pm6A1 GLU 19 HG2 -0.02 0.03 0.02 -0.04 2.34 2.33 1pm6A1 GLU 19 HG3 -0.03 -0.04 0.05 -0.04 2.34 2.28 1pm6A1 THR 20 H -0.16 0.01 -0.32 -0.55 8.28 7.26 1pm6A1 THR 20 HA -0.25 0.11 0.53 -0.75 4.39 4.03 1pm6A1 THR 20 HB -0.39 0.04 0.19 -0.04 4.32 4.12 1pm6A1 THR 20 HG23 -0.44 0.03 -0.03 -0.04 1.22 0.74 1pm6A1 VAL 21 H -0.42 0.41 -0.03 -0.55 8.24 7.65 1pm6A1 VAL 21 HA -0.55 0.08 0.51 -0.75 4.13 3.42 1pm6A1 VAL 21 HB -0.12 0.02 0.16 -0.04 2.12 2.14 1pm6A1 VAL 21 HG13 0.04 0.01 -0.07 -0.04 0.97 0.90 1pm6A1 VAL 21 HG23 -0.18 0.02 0.03 -0.04 0.95 0.78 1pm6A1 ARG 22 H -0.12 0.43 -0.17 -0.55 8.46 8.05 1pm6A1 ARG 22 HA -0.04 0.02 0.55 -0.75 4.34 4.12 1pm6A1 ARG 22 HB2 -0.02 0.04 0.15 -0.04 1.90 2.03 1pm6A1 ARG 22 HB3 -0.04 0.02 0.16 -0.04 1.80 1.91 1pm6A1 ARG 22 HG2 -0.02 -0.03 0.08 -0.04 1.67 1.66 1pm6A1 ARG 22 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 1pm6A1 ARG 22 HD2 -0.01 0.05 -0.23 -0.04 3.22 2.99 1pm6A1 ARG 22 HD3 0.00 0.01 -0.02 -0.04 3.22 3.16 1pm6A1 ARG 23 H -0.08 0.51 -0.18 -0.55 8.46 8.16 1pm6A1 ARG 23 HA 0.04 0.03 0.62 -0.75 4.34 4.27 1pm6A1 ARG 23 HB2 -0.02 0.10 0.17 -0.04 1.90 2.11 1pm6A1 ARG 23 HB3 0.03 0.09 0.13 -0.04 1.80 2.01 1pm6A1 ARG 23 HG2 0.09 0.00 -0.01 -0.04 1.67 1.71 1pm6A1 ARG 23 HG3 0.09 -0.02 0.03 -0.04 1.67 1.72 1pm6A1 ARG 23 HD2 0.04 0.01 0.00 -0.04 3.22 3.23 1pm6A1 ARG 23 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 1pm6A1 TRP 24 H 0.06 0.51 -0.10 -0.55 7.97 7.90 1pm6A1 TRP 24 HA 0.03 0.03 0.45 -0.75 4.62 4.38 1pm6A1 TRP 24 HB2 0.08 0.10 0.13 -0.04 3.23 3.50 1pm6A1 TRP 24 HB3 0.09 -0.03 -0.03 -0.04 3.23 3.22 1pm6A1 TRP 24 HD1 0.05 -0.06 -0.06 -0.04 7.22 7.10 1pm6A1 TRP 24 HE1 0.05 -0.02 -0.04 -0.04 10.20 10.14 1pm6A1 TRP 24 HE3 0.40 0.01 -0.06 -0.04 7.59 7.90 1pm6A1 TRP 24 HZ2 0.05 0.01 -0.04 -0.04 7.44 7.41 1pm6A1 TRP 24 HZ3 0.19 0.02 -0.05 -0.04 7.13 7.25 1pm6A1 TRP 24 HH2 0.03 0.07 -0.05 -0.04 7.19 7.20 1pm6A1 VAL 25 H 0.12 0.44 -0.20 -0.55 8.24 8.05 1pm6A1 VAL 25 HA -0.03 0.02 0.61 -0.75 4.13 3.98 1pm6A1 VAL 25 HB -0.13 0.10 0.18 -0.04 2.12 2.23 1pm6A1 VAL 25 HG13 -0.46 -0.01 -0.04 -0.04 0.97 0.42 1pm6A1 VAL 25 HG23 -0.11 0.02 0.00 -0.04 0.95 0.82 1pm6A1 ARG 26 H 0.01 0.44 -0.08 -0.55 8.46 8.28 1pm6A1 ARG 26 HA -0.01 0.03 0.53 -0.75 4.34 4.14 1pm6A1 ARG 26 HB2 0.03 0.07 0.21 -0.04 1.90 2.17 1pm6A1 ARG 26 HB3 0.02 -0.03 0.06 -0.04 1.80 1.81 1pm6A1 ARG 26 HG2 -0.01 -0.03 0.05 -0.04 1.67 1.64 1pm6A1 ARG 26 HG3 -0.01 0.13 0.09 -0.04 1.67 1.84 1pm6A1 ARG 26 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.12 1pm6A1 ARG 26 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20 1pm6A1 GLU 27 H 0.09 0.52 -0.14 -0.55 8.60 8.52 1pm6A1 GLU 27 HA 0.04 0.05 0.62 -0.75 4.29 4.24 1pm6A1 GLU 27 HB2 0.12 0.03 0.10 -0.04 2.09 2.30 1pm6A1 GLU 27 HB3 0.05 -0.02 -0.02 -0.04 1.99 1.96 1pm6A1 GLU 27 HG2 0.07 -0.04 -0.01 -0.04 2.34 2.32 1pm6A1 GLU 27 HG3 0.05 -0.01 0.04 -0.04 2.34 2.38 1pm6A1 SER 28 H 0.03 0.28 -0.52 -0.55 8.46 7.71 1pm6A1 SER 28 HA 0.03 0.01 0.36 -0.75 4.49 4.14 1pm6A1 SER 28 HB2 0.03 0.10 0.04 -0.04 3.95 4.07 1pm6A1 SER 28 HB3 0.05 -0.07 0.19 -0.04 3.93 4.04 1pm6A1 ARG 29 H 0.06 0.33 -0.05 -0.55 8.46 8.24 1pm6A1 ARG 29 HA 0.04 0.23 0.73 -0.75 4.34 4.58 1pm6A1 ARG 29 HB2 -0.02 -0.03 -0.01 -0.04 1.90 1.80 1pm6A1 ARG 29 HB3 -0.06 -0.12 0.14 -0.04 1.80 1.72 1pm6A1 ARG 29 HG2 -0.02 0.19 0.08 -0.04 1.67 1.88 1pm6A1 ARG 29 HG3 -0.01 0.05 -0.14 -0.04 1.67 1.53 1pm6A1 ARG 29 HD2 -0.09 -0.13 -0.12 -0.04 3.22 2.84 1pm6A1 ARG 29 HD3 -0.05 0.17 0.03 -0.04 3.22 3.33 1pm6A1 ILE 30 H 0.09 0.22 -0.18 -0.55 8.25 7.83 1pm6A1 ILE 30 HA 0.18 0.20 0.72 -0.75 4.18 4.52 1pm6A1 ILE 30 HB 0.00 -0.04 -0.06 -0.04 1.89 1.75 1pm6A1 ILE 30 HG12 0.37 0.01 -0.23 -0.04 1.49 1.59 1pm6A1 ILE 30 HG13 0.19 -0.03 -0.59 -0.04 1.21 0.74 1pm6A1 ILE 30 HG23 0.07 0.00 -0.36 -0.04 0.93 0.61 1pm6A1 ILE 30 HD13 0.09 -0.02 -0.20 -0.04 0.88 0.71 1pm6A1 PHE 31 H 0.23 0.71 0.19 -0.55 8.34 8.92 1pm6A1 PHE 31 HA 0.02 0.07 0.67 -0.75 4.62 4.62 1pm6A1 PHE 31 HB2 0.02 -0.02 -0.25 -0.04 3.15 2.86 1pm6A1 PHE 31 HB3 0.04 0.00 -0.03 -0.04 3.06 3.03 1pm6A1 PHE 31 HD2 0.01 0.05 -0.10 -0.04 7.28 7.20 1pm6A1 PHE 31 HE2 -0.00 -0.00 0.01 -0.04 7.38 7.34 1pm6A1 PHE 31 HZ -0.00 -0.02 0.02 -0.04 7.32 7.28 1pm6A1 PRO 32 HA -1.21 0.09 0.36 -0.51 4.44 3.16 1pm6A1 PRO 32 HB2 -0.23 0.09 0.02 -0.04 2.28 2.12 1pm6A1 PRO 32 HB3 -0.26 0.01 0.10 -0.04 2.02 1.83 1pm6A1 PRO 32 HG2 0.00 -0.04 0.04 -0.04 2.03 1.99 1pm6A1 PRO 32 HG3 -0.02 0.03 0.03 -0.04 2.03 2.03 1pm6A1 PRO 32 HD2 0.11 0.09 0.36 -0.04 3.68 4.20 1pm6A1 PRO 32 HD3 0.10 0.09 0.04 -0.04 3.65 3.84 1pm6A1 PRO 33 HA -0.26 0.17 0.30 -0.51 4.44 4.14 1pm6A1 PRO 33 HB2 -0.16 0.05 0.03 -0.04 2.28 2.16 1pm6A1 PRO 33 HB3 -0.17 0.07 0.14 -0.04 2.02 2.02 1pm6A1 PRO 33 HG2 -0.21 0.00 0.08 -0.04 2.03 1.87 1pm6A1 PRO 33 HG3 -0.20 0.03 0.09 -0.04 2.03 1.91 1pm6A1 PRO 33 HD2 -0.60 0.05 0.20 -0.04 3.68 3.29 1pm6A1 PRO 33 HD3 -1.24 0.13 0.22 -0.04 3.65 2.72 1pm6A1 PRO 34 HA -0.28 0.11 0.43 -0.51 4.44 4.19 1pm6A1 PRO 34 HB2 -0.52 -0.11 -0.35 -0.04 2.28 1.26 1pm6A1 PRO 34 HB3 -1.52 -0.01 -0.15 -0.04 2.02 0.29 1pm6A1 PRO 34 HG2 -0.62 -0.00 -0.01 -0.04 2.03 1.35 1pm6A1 PRO 34 HG3 -1.37 0.01 -0.04 -0.04 2.03 0.59 1pm6A1 PRO 34 HD2 -0.39 0.11 0.18 -0.04 3.68 3.54 1pm6A1 PRO 34 HD3 -0.61 0.18 0.11 -0.04 3.65 3.28 1pm6A1 VAL 35 H -0.19 0.64 0.29 -0.55 8.24 8.42 1pm6A1 VAL 35 HA -0.12 0.12 0.55 -0.75 4.13 3.92 1pm6A1 VAL 35 HB -0.47 -0.03 0.17 -0.04 2.12 1.75 1pm6A1 VAL 35 HG13 -0.19 -0.00 -0.17 -0.04 0.97 0.57 1pm6A1 VAL 35 HG23 -0.07 0.02 0.01 -0.04 0.95 0.87 1pm6A1 LYS 36 H -0.18 0.25 0.14 -0.55 8.42 8.09 1pm6A1 LYS 36 HA -0.68 -0.03 0.56 -0.75 4.32 3.43 1pm6A1 LYS 36 HB2 -0.66 0.06 0.06 -0.04 1.87 1.29 1pm6A1 LYS 36 HB3 -0.27 0.05 0.13 -0.04 1.79 1.66 1pm6A1 LYS 36 HG2 -0.34 -0.07 -0.27 -0.04 1.46 0.73 1pm6A1 LYS 36 HG3 -0.80 -0.04 -0.12 -0.04 1.46 0.46 1pm6A1 LYS 36 HD2 -0.19 0.02 -0.04 -0.04 1.69 1.43 1pm6A1 LYS 36 HD3 -0.17 0.02 -0.05 -0.04 1.68 1.44 1pm6A1 LYS 36 HE2 -0.14 0.00 -0.09 -0.04 2.99 2.72 1pm6A1 LYS 36 HE3 -0.15 0.01 -0.08 -0.04 2.99 2.73 1pm6A1 ASP 37 H -0.25 0.30 0.18 -0.55 8.40 8.08 1pm6A1 ASP 37 HA -0.13 0.16 0.62 -0.75 4.63 4.52 1pm6A1 ASP 37 HB2 -0.15 0.06 0.11 -0.04 2.71 2.68 1pm6A1 ASP 37 HB3 -0.11 -0.06 0.13 -0.04 2.70 2.62 1pm6A1 GLY 38 H -0.18 0.07 -0.20 -0.55 8.43 7.57 1pm6A1 GLY 38 HA2 -0.10 0.08 0.28 -0.51 4.01 3.76 1pm6A1 GLY 38 HA3 -0.07 0.16 0.55 -0.51 4.01 4.14 1pm6A1 ARG 39 H -0.06 0.12 -0.02 -0.55 8.46 7.94 1pm6A1 ARG 39 HA -0.03 0.18 0.71 -0.75 4.34 4.44 1pm6A1 ARG 39 HB2 -0.03 0.02 0.09 -0.04 1.90 1.95 1pm6A1 ARG 39 HB3 -0.02 -0.03 0.07 -0.04 1.80 1.79 1pm6A1 ARG 39 HG2 -0.01 -0.01 -0.00 -0.04 1.67 1.61 1pm6A1 ARG 39 HG3 -0.01 0.01 0.03 -0.04 1.67 1.66 1pm6A1 ARG 39 HD2 -0.01 0.00 -0.00 -0.04 3.22 3.17 1pm6A1 ARG 39 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 1pm6A1 GLU 40 H -0.05 0.12 0.09 -0.55 8.60 8.21 1pm6A1 GLU 40 HA 0.01 0.18 0.55 -0.75 4.29 4.27 1pm6A1 GLU 40 HB2 0.03 0.12 -0.17 -0.04 2.09 2.02 1pm6A1 GLU 40 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.95 1pm6A1 GLU 40 HG2 0.12 0.06 0.08 -0.04 2.34 2.56 1pm6A1 GLU 40 HG3 0.11 0.03 0.15 -0.04 2.34 2.59 1pm6A1 TYR 41 H 0.20 0.13 0.11 -0.55 8.29 8.18 1pm6A1 TYR 41 HA -0.11 0.13 0.49 -0.75 4.56 4.32 1pm6A1 TYR 41 HB2 0.01 -0.06 0.09 -0.04 3.06 3.05 1pm6A1 TYR 41 HB3 -0.26 0.06 -0.19 -0.04 2.98 2.55 1pm6A1 TYR 41 HD2 -0.15 -0.01 -0.25 -0.04 7.15 6.70 1pm6A1 TYR 41 HE2 -0.09 0.07 -0.05 -0.04 6.85 6.74 1pm6A1 LEU 42 H -0.11 0.70 0.25 -0.55 8.37 8.67 1pm6A1 LEU 42 HA 0.10 0.10 0.74 -0.75 4.35 4.53 1pm6A1 LEU 42 HB2 -0.41 0.06 0.25 -0.04 1.64 1.49 1pm6A1 LEU 42 HB3 -0.38 0.02 -0.02 -0.04 1.64 1.21 1pm6A1 LEU 42 HG -0.11 0.00 -0.03 -0.04 1.64 1.47 1pm6A1 LEU 42 HD13 -0.21 0.00 -0.00 -0.04 0.93 0.67 1pm6A1 LEU 42 HD23 0.05 -0.00 -0.13 -0.04 0.89 0.77 1pm6A1 PHE 43 H 0.36 0.65 0.25 -0.55 8.34 9.04 1pm6A1 PHE 43 HA 0.00 0.08 0.63 -0.75 4.62 4.58 1pm6A1 PHE 43 HB2 0.07 0.01 -0.04 -0.04 3.15 3.15 1pm6A1 PHE 43 HB3 -0.04 0.13 -0.06 -0.04 3.06 3.05 1pm6A1 PHE 43 HD2 -0.50 0.05 -0.14 -0.04 7.28 6.65 1pm6A1 PHE 43 HE2 -0.67 -0.02 -0.09 -0.04 7.38 6.56 1pm6A1 PHE 43 HZ -0.49 0.01 -0.09 -0.04 7.32 6.71 1pm6A1 HIS 44 H 0.28 0.19 0.14 -0.55 8.41 8.47 1pm6A1 HIS 44 HA 0.20 0.15 0.75 -0.75 4.63 4.97 1pm6A1 HIS 44 HB2 0.15 0.04 0.06 -0.04 3.26 3.47 1pm6A1 HIS 44 HB3 0.10 -0.01 0.05 -0.04 3.20 3.30 1pm6A1 HIS 44 HD2 -0.34 -0.03 -0.10 -0.04 6.97 6.46 1pm6A1 HIS 44 HE1 -0.01 0.03 -0.06 -0.04 7.75 7.67 1pm6A1 GLU 45 H -0.64 0.35 0.18 -0.55 8.60 7.95 1pm6A1 GLU 45 HA 0.06 0.08 0.48 -0.75 4.29 4.16 1pm6A1 GLU 45 HB2 -0.04 0.02 0.11 -0.04 2.09 2.14 1pm6A1 GLU 45 HB3 -0.06 -0.02 0.07 -0.04 1.99 1.95 1pm6A1 GLU 45 HG2 -0.35 0.20 0.15 -0.04 2.34 2.29 1pm6A1 GLU 45 HG3 -0.22 -0.02 0.15 -0.04 2.34 2.21 1pm6A1 SER 46 H 0.19 0.52 0.22 -0.55 8.46 8.84 1pm6A1 SER 46 HA 0.13 0.04 0.47 -0.75 4.49 4.38 1pm6A1 SER 46 HB2 0.17 -0.01 -0.00 -0.04 3.95 4.06 1pm6A1 SER 46 HB3 0.21 0.15 -0.19 -0.04 3.93 4.06 1pm6A1 ALA 47 H 0.29 0.23 0.11 -0.55 8.40 8.48 1pm6A1 ALA 47 HA 0.21 0.22 0.38 -0.75 4.34 4.39 1pm6A1 ALA 47 HB3 0.23 -0.01 0.01 -0.04 1.41 1.60 1pm6A1 VAL 48 H 0.26 0.55 0.29 -0.55 8.24 8.79 1pm6A1 VAL 48 HA 0.49 0.09 0.73 -0.75 4.13 4.69 1pm6A1 VAL 48 HB 0.14 -0.07 0.11 -0.04 2.12 2.26 1pm6A1 VAL 48 HG13 0.13 0.03 -0.19 -0.04 0.97 0.89 1pm6A1 VAL 48 HG23 0.13 0.03 -0.00 -0.04 0.95 1.07 1pm6A1 LYS 49 H 0.22 0.10 0.13 -0.55 8.42 8.32 1pm6A1 LYS 49 HA 0.14 0.25 0.66 -0.75 4.32 4.62 1pm6A1 LYS 49 HB2 -0.02 -0.04 0.14 -0.04 1.87 1.91 1pm6A1 LYS 49 HB3 -0.09 0.03 -0.01 -0.04 1.79 1.69 1pm6A1 LYS 49 HG2 -0.37 0.00 -0.01 -0.04 1.46 1.04 1pm6A1 LYS 49 HG3 0.22 -0.00 -0.01 -0.04 1.46 1.62 1pm6A1 LYS 49 HD2 0.21 -0.02 -0.02 -0.04 1.69 1.83 1pm6A1 LYS 49 HD3 0.09 -0.03 0.06 -0.04 1.68 1.76 1pm6A1 LYS 49 HE2 -0.51 -0.00 -0.02 -0.04 2.99 2.41 1pm6A1 LYS 49 HE3 -0.11 0.01 -0.01 -0.04 2.99 2.84 1pm6A1 VAL 50 H 0.07 0.60 0.14 -0.55 8.24 8.50 1pm6A1 VAL 50 HA 0.03 0.07 0.75 -0.75 4.13 4.23 1pm6A1 VAL 50 HB 0.12 0.03 -0.05 -0.04 2.12 2.18 1pm6A1 VAL 50 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 1pm6A1 VAL 50 HG23 -0.08 -0.01 -0.04 -0.04 0.95 0.78 1pm6A1 ASP 51 H -0.02 0.14 0.12 -0.55 8.40 8.10 1pm6A1 ASP 51 HA -0.03 0.01 0.33 -0.75 4.63 4.18 1pm6A1 ASP 51 HB2 -0.04 -0.05 -0.04 -0.04 2.71 2.54 1pm6A1 ASP 51 HB3 -0.04 0.13 -0.01 -0.04 2.70 2.75 1pm6A1 LEU 52 H -0.05 0.07 -0.13 -0.55 8.37 7.71 1pm6A1 LEU 52 HA -0.09 0.17 0.58 -0.75 4.35 4.26 1pm6A1 LEU 52 HB2 -0.18 -0.00 -0.07 -0.04 1.64 1.34 1pm6A1 LEU 52 HB3 -0.14 0.07 -0.18 -0.04 1.64 1.35 1pm6A1 LEU 52 HG -0.14 0.01 -0.07 -0.04 1.64 1.41 1pm6A1 LEU 52 HD13 -0.04 0.01 -0.09 -0.04 0.93 0.76 1pm6A1 LEU 52 HD23 -0.07 -0.00 -0.13 -0.04 0.89 0.64 1pm6A1 ASN 53 H -0.08 0.18 0.05 -0.55 8.53 8.13 1pm6A1 ASN 53 HA -0.04 0.14 0.72 -0.75 4.76 4.83 1pm6A1 ASN 53 HB2 -0.03 0.04 0.05 -0.04 2.88 2.89 1pm6A1 ASN 53 HB3 -0.04 0.00 0.19 -0.04 2.79 2.91 1pm6A1 ASN 53 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.98 1pm6A1 ASN 53 HD22 -0.01 -0.02 -0.00 -0.04 7.74 7.66 1pm6A1 ARG 54 H -0.05 0.32 -0.34 -0.55 8.46 7.85 1pm6A1 ARG 54 HA -0.02 0.08 0.33 -0.75 4.34 3.97 1pm6A1 ARG 54 HB2 -0.08 -0.06 -0.32 -0.04 1.90 1.39 1pm6A1 ARG 54 HB3 -0.05 0.01 0.05 -0.04 1.80 1.76 1pm6A1 ARG 54 HG2 -0.01 -0.03 -0.05 -0.04 1.67 1.55 1pm6A1 ARG 54 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.62 1pm6A1 ARG 54 HD2 -0.02 0.19 0.04 -0.04 3.22 3.38 1pm6A1 ARG 54 HD3 -0.02 -0.06 -0.05 -0.04 3.22 3.05 1pm6A1 PRO 55 HA -0.02 0.13 0.58 -0.51 4.44 4.62 1pm6A1 PRO 55 HB2 -0.01 0.03 0.09 -0.04 2.28 2.35 1pm6A1 PRO 55 HB3 -0.01 0.04 0.09 -0.04 2.02 2.09 1pm6A1 PRO 55 HG2 -0.01 0.03 0.14 -0.04 2.03 2.15 1pm6A1 PRO 55 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 1pm6A1 PRO 55 HD2 -0.01 0.15 0.04 -0.04 3.68 3.82 1pm6A1 PRO 55 HD3 -0.02 0.08 0.01 -0.04 3.65 3.68 1pm6A1 VAL 56 H -0.01 0.23 0.09 -0.55 8.24 8.00 1pm6A1 VAL 56 HA -0.01 0.13 0.43 -0.75 4.13 3.93 1pm6A1 VAL 56 HB -0.01 0.16 -0.10 -0.04 2.12 2.13 1pm6A1 VAL 56 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.83 1pm6A1 VAL 56 HG23 -0.00 -0.05 0.06 -0.04 0.95 0.91 1pm6A1 THR 57 H -0.00 0.16 0.07 -0.55 8.28 7.96 1pm6A1 THR 57 HA 0.00 0.12 0.52 -0.75 4.39 4.28 1pm6A1 THR 57 HB 0.01 0.06 0.01 -0.04 4.32 4.35 1pm6A1 THR 57 HG23 0.01 0.01 -0.00 -0.04 1.22 1.20 1pm6A1 GLY 58 H -0.00 -0.02 -0.18 -0.55 8.43 7.68 1pm6A1 GLY 58 HA2 -0.00 -0.03 0.24 -0.51 4.01 3.71 1pm6A1 GLY 58 HA3 -0.00 0.19 0.56 -0.51 4.01 4.25 1pm6A1 SER 59 H -0.00 0.11 0.05 -0.55 8.46 8.07 1pm6A1 SER 59 HA -0.00 0.19 0.82 -0.75 4.49 4.74 1pm6A1 SER 59 HB2 -0.00 0.01 -0.12 -0.04 3.95 3.80 1pm6A1 SER 59 HB3 -0.00 -0.03 0.11 -0.04 3.93 3.97 1pm6A1 LEU 60 H -0.00 0.20 0.06 -0.55 8.37 8.09 1pm6A1 LEU 60 HA -0.00 0.12 0.78 -0.75 4.35 4.50 1pm6A1 LEU 60 HB2 -0.00 0.01 0.06 -0.04 1.64 1.67 1pm6A1 LEU 60 HB3 -0.00 0.01 -0.09 -0.04 1.64 1.52 1pm6A1 LEU 60 HG -0.00 0.01 0.04 -0.04 1.64 1.65 1pm6A1 LEU 60 HD13 -0.00 0.00 -0.09 -0.04 0.93 0.80 1pm6A1 LEU 60 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.81 1pm6A1 LEU 61 H -0.00 0.21 0.13 -0.55 8.37 8.16 1pm6A1 LEU 61 HA -0.00 0.13 0.68 -0.75 4.35 4.40 1pm6A1 LEU 61 HB2 -0.00 0.03 -0.17 -0.04 1.64 1.46 1pm6A1 LEU 61 HB3 -0.00 -0.01 0.05 -0.04 1.64 1.64 1pm6A1 LEU 61 HG -0.00 -0.01 -0.06 -0.04 1.64 1.53 1pm6A1 LEU 61 HD13 -0.00 0.02 0.01 -0.04 0.93 0.92 1pm6A1 LEU 61 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 1pm6A1 LYS 62 H -0.00 0.24 0.10 -0.55 8.42 8.20 1pm6A1 LYS 62 HA -0.00 0.12 0.77 -0.75 4.32 4.45 1pm6A1 LYS 62 HB2 -0.00 0.01 -0.19 -0.04 1.87 1.64 1pm6A1 LYS 62 HB3 -0.00 -0.01 -0.01 -0.04 1.79 1.73 1pm6A1 LYS 62 HG2 -0.00 0.16 -0.08 -0.04 1.46 1.50 1pm6A1 LYS 62 HG3 -0.00 -0.02 0.10 -0.04 1.46 1.50 1pm6A1 LYS 62 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 1pm6A1 LYS 62 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.57 1pm6A1 LYS 62 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.92 1pm6A1 LYS 62 HE3 -0.00 0.05 0.00 -0.04 2.99 3.00 1pm6A1 ARG 63 H -0.00 0.15 0.14 -0.55 8.46 8.19 1pm6A1 ARG 63 HA -0.00 0.15 0.77 -0.75 4.34 4.51 1pm6A1 ARG 63 HB2 -0.00 0.03 0.01 -0.04 1.90 1.90 1pm6A1 ARG 63 HB3 -0.00 0.01 0.00 -0.04 1.80 1.77 1pm6A1 ARG 63 HG2 -0.00 -0.01 0.03 -0.04 1.67 1.64 1pm6A1 ARG 63 HG3 -0.00 -0.02 -0.25 -0.04 1.67 1.37 1pm6A1 ARG 63 HD2 -0.00 -0.00 -0.07 -0.04 3.22 3.11 1pm6A1 ARG 63 HD3 -0.00 0.02 -0.09 -0.04 3.22 3.11 1pm6A1 ILE 64 H -0.00 0.20 0.11 -0.55 8.25 8.01 1pm6A1 ILE 64 HA -0.00 0.15 0.73 -0.75 4.18 4.30 1pm6A1 ILE 64 HB -0.00 0.03 -0.07 -0.04 1.89 1.80 1pm6A1 ILE 64 HG12 -0.00 -0.01 -0.03 -0.04 1.49 1.41 1pm6A1 ILE 64 HG13 -0.00 0.02 -0.07 -0.04 1.21 1.12 1pm6A1 ILE 64 HG23 -0.00 -0.01 0.04 -0.04 0.93 0.92 1pm6A1 ILE 64 HD13 -0.00 0.01 0.04 -0.04 0.88 0.88 1pm6A1 ARG 65 H -0.00 0.21 0.07 -0.55 8.46 8.18 1pm6A1 ARG 65 HA -0.00 0.13 0.90 -0.75 4.34 4.61 1pm6A1 ARG 65 HB2 -0.00 -0.03 -0.06 -0.04 1.90 1.77 1pm6A1 ARG 65 HB3 -0.00 0.00 0.06 -0.04 1.80 1.82 1pm6A1 ARG 65 HG2 -0.00 0.17 -0.07 -0.04 1.67 1.73 1pm6A1 ARG 65 HG3 -0.00 -0.04 0.09 -0.04 1.67 1.68 1pm6A1 ARG 65 HD2 -0.00 0.01 0.00 -0.04 3.22 3.19 1pm6A1 ARG 65 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1pm6A1 ASN 66 H -0.00 0.11 0.14 -0.55 8.53 8.23 1pm6A1 ASN 66 HA -0.00 0.10 0.49 -0.75 4.76 4.60 1pm6A1 ASN 66 HB2 -0.00 -0.00 0.09 -0.04 2.88 2.93 1pm6A1 ASN 66 HB3 -0.00 0.06 0.06 -0.04 2.79 2.86 1pm6A1 ASN 66 HD21 -0.00 0.00 0.01 -0.04 7.03 7.00 1pm6A1 ASN 66 HD22 -0.00 -0.00 0.02 -0.04 7.74 7.71 1pm6A1 GLY 67 H -0.00 0.10 0.14 -0.55 8.43 8.13 1pm6A1 GLY 67 HA2 -0.00 0.20 0.72 -0.51 4.01 4.42 1pm6A1 GLY 67 HA3 -0.00 0.00 0.36 -0.51 4.01 3.86 1pm6A1 LYS 68 H -0.00 0.21 0.12 -0.55 8.42 8.19 1pm6A1 LYS 68 HA -0.00 0.09 0.63 -0.75 4.32 4.28 1pm6A1 LYS 68 HB2 -0.00 0.05 -0.34 -0.04 1.87 1.54 1pm6A1 LYS 68 HB3 -0.00 -0.02 -0.03 -0.04 1.79 1.70 1pm6A1 LYS 68 HG2 -0.00 0.02 0.07 -0.04 1.46 1.51 1pm6A1 LYS 68 HG3 -0.00 0.00 -0.05 -0.04 1.46 1.38 1pm6A1 LYS 68 HD2 -0.00 -0.04 -0.19 -0.04 1.69 1.42 1pm6A1 LYS 68 HD3 -0.00 0.04 -0.34 -0.04 1.68 1.34 1pm6A1 LYS 68 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1pm6A1 LYS 68 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1pm6A1 LYS 69 H -0.00 0.18 0.11 -0.55 8.42 8.15 1pm6A1 LYS 69 HA -0.00 0.12 0.85 -0.75 4.32 4.54 1pm6A1 LYS 69 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.94 1pm6A1 LYS 69 HB3 -0.00 0.05 -0.03 -0.04 1.79 1.77 1pm6A1 LYS 69 HG2 -0.00 0.05 0.01 -0.04 1.46 1.48 1pm6A1 LYS 69 HG3 -0.00 -0.06 -0.13 -0.04 1.46 1.23 1pm6A1 LYS 69 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 1pm6A1 LYS 69 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 1pm6A1 LYS 69 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1pm6A1 LYS 69 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1pm6A1 ALA 70 H -0.00 0.19 0.15 -0.55 8.40 8.20 1pm6A1 ALA 70 HA -0.00 0.16 0.79 -0.75 4.34 4.53 1pm6A1 ALA 70 HB3 -0.00 0.02 -0.01 -0.04 1.41 1.38 1pm6A1 LYS 71 H -0.00 0.23 0.09 -0.55 8.42 8.19 1pm6A1 LYS 71 HA -0.00 0.11 0.82 -0.75 4.32 4.49 1pm6A1 LYS 71 HB2 -0.00 0.02 -0.18 -0.04 1.87 1.67 1pm6A1 LYS 71 HB3 -0.00 0.03 0.10 -0.04 1.79 1.87 1pm6A1 LYS 71 HG2 -0.00 0.01 -0.03 -0.04 1.46 1.39 1pm6A1 LYS 71 HG3 -0.00 0.01 -0.12 -0.04 1.46 1.31 1pm6A1 LYS 71 HD2 -0.00 -0.03 0.05 -0.04 1.69 1.67 1pm6A1 LYS 71 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 1pm6A1 LYS 71 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.95 1pm6A1 LYS 71 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1pm6A1 SER 72 H -0.00 0.15 0.02 -0.55 8.46 8.09 1pm6A1 SER 72 HA -0.00 0.05 0.18 -0.75 4.49 3.97 1pm6A1 SER 72 HB2 -0.00 0.15 -0.08 -0.04 3.95 3.97 1pm6A1 SER 72 HB3 -0.00 0.01 0.06 -0.04 3.93 3.96