============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 4 1.000 67.592 29.430 40.561 -99.200 -91.000 TRP 8 1.040 62.554 30.796 34.641 -99.200 -91.000 TRP6 8 1.020 62.474 28.536 35.294 -99.200 -91.000 PHE 16 1.000 52.444 40.151 44.215 -99.200 -91.000 TYR 19 0.840 55.994 40.492 49.388 -99.200 -91.000 PHE 57 1.000 51.305 49.389 36.869 -99.200 -91.000 PHE 64 1.000 71.458 39.041 41.195 -99.200 -91.000 PHE 70 1.000 71.383 43.805 43.903 -99.200 -91.000 TRP 97 1.040 61.848 49.263 52.978 -99.200 -91.000 TRP6 97 1.020 61.404 46.956 52.943 -99.200 -91.000 TYR 128 0.840 57.335 33.695 38.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pmpB1 SER 1 HA 0.09 0.00 0.09 -0.75 4.49 3.93 1pmpB1 SER 1 HB2 0.31 0.01 -0.04 -0.04 3.95 4.19 1pmpB1 SER 1 HB3 0.12 -0.23 0.14 -0.04 3.93 3.91 1pmpB1 ASN 2 H 0.11 -0.00 0.07 -0.55 8.53 8.16 1pmpB1 ASN 2 HA 0.11 0.23 0.89 -0.75 4.76 5.24 1pmpB1 ASN 2 HB2 0.04 -0.05 0.10 -0.04 2.88 2.93 1pmpB1 ASN 2 HB3 0.04 0.06 0.03 -0.04 2.79 2.87 1pmpB1 ASN 2 HD21 0.03 0.06 -0.12 -0.04 7.03 6.96 1pmpB1 ASN 2 HD22 0.04 -0.04 -0.05 -0.04 7.74 7.64 1pmpB1 LYS 3 H 0.01 0.08 0.13 -0.55 8.42 8.09 1pmpB1 LYS 3 HA 0.02 0.08 0.26 -0.75 4.32 3.92 1pmpB1 LYS 3 HB2 -0.12 -0.07 0.13 -0.04 1.87 1.77 1pmpB1 LYS 3 HB3 -0.30 0.06 -0.09 -0.04 1.79 1.43 1pmpB1 LYS 3 HG2 -0.02 -0.02 0.06 -0.04 1.46 1.44 1pmpB1 LYS 3 HG3 -0.05 -0.03 0.02 -0.04 1.46 1.36 1pmpB1 LYS 3 HD2 0.12 0.01 0.04 -0.04 1.69 1.82 1pmpB1 LYS 3 HD3 0.04 0.07 0.16 -0.04 1.68 1.91 1pmpB1 LYS 3 HE2 0.01 -0.05 0.01 -0.04 2.99 2.92 1pmpB1 LYS 3 HE3 -0.01 0.05 0.01 -0.04 2.99 3.00 1pmpB1 PHE 4 H 0.19 -0.18 -1.20 -0.55 8.34 6.60 1pmpB1 PHE 4 HA 0.32 0.06 0.43 -0.75 4.62 4.67 1pmpB1 PHE 4 HB2 0.07 0.05 -0.19 -0.04 3.15 3.05 1pmpB1 PHE 4 HB3 0.03 -0.03 -0.09 -0.04 3.06 2.93 1pmpB1 PHE 4 HD2 -0.11 0.00 -0.19 -0.04 7.28 6.94 1pmpB1 PHE 4 HE2 -0.07 -0.06 -0.30 -0.04 7.38 6.90 1pmpB1 PHE 4 HZ -0.04 0.16 0.23 -0.04 7.32 7.63 1pmpB1 LEU 5 H 0.23 1.25 0.16 -0.55 8.37 9.46 1pmpB1 LEU 5 HA 0.19 -0.00 0.37 -0.75 4.35 4.15 1pmpB1 LEU 5 HB2 0.07 -0.07 0.05 -0.04 1.64 1.65 1pmpB1 LEU 5 HB3 0.06 -0.03 0.02 -0.04 1.64 1.65 1pmpB1 LEU 5 HG 0.13 0.04 0.22 -0.04 1.64 1.99 1pmpB1 LEU 5 HD13 0.04 -0.01 0.05 -0.04 0.93 0.96 1pmpB1 LEU 5 HD23 0.07 -0.03 -0.22 -0.04 0.89 0.67 1pmpB1 GLY 6 H 0.12 0.79 0.50 -0.55 8.43 9.29 1pmpB1 GLY 6 HA2 -0.06 -0.04 0.35 -0.51 4.01 3.76 1pmpB1 GLY 6 HA3 -0.21 0.13 0.79 -0.51 4.01 4.21 1pmpB1 THR 7 H -0.24 0.15 0.23 -0.55 8.28 7.86 1pmpB1 THR 7 HA 0.07 0.39 1.17 -0.75 4.39 5.26 1pmpB1 THR 7 HB -0.06 -0.12 0.15 -0.04 4.32 4.25 1pmpB1 THR 7 HG23 0.03 0.02 -0.03 -0.04 1.22 1.20 1pmpB1 TRP 8 H 0.32 0.85 0.46 -0.55 7.97 9.05 1pmpB1 TRP 8 HA 0.06 0.33 1.11 -0.75 4.62 5.36 1pmpB1 TRP 8 HB2 -0.06 -0.09 0.00 -0.04 3.23 3.04 1pmpB1 TRP 8 HB3 0.11 0.02 -0.09 -0.04 3.23 3.23 1pmpB1 TRP 8 HD1 -0.02 0.06 -0.20 -0.04 7.22 7.01 1pmpB1 TRP 8 HE1 0.05 0.64 -0.15 -0.04 10.20 10.70 1pmpB1 TRP 8 HE3 0.07 -0.03 -0.58 -0.04 7.59 7.01 1pmpB1 TRP 8 HZ2 -0.02 0.31 0.00 -0.04 7.44 7.69 1pmpB1 TRP 8 HZ3 0.01 0.06 -0.37 -0.04 7.13 6.79 1pmpB1 TRP 8 HH2 -0.06 -0.06 -0.22 -0.04 7.19 6.81 1pmpB1 LYS 9 H 0.32 0.81 0.39 -0.55 8.42 9.38 1pmpB1 LYS 9 HA 0.24 0.19 1.10 -0.75 4.32 5.10 1pmpB1 LYS 9 HB2 0.08 0.06 0.08 -0.04 1.87 2.04 1pmpB1 LYS 9 HB3 0.10 -0.06 -0.04 -0.04 1.79 1.75 1pmpB1 LYS 9 HG2 0.09 0.22 -0.05 -0.04 1.46 1.68 1pmpB1 LYS 9 HG3 0.09 -0.08 -0.11 -0.04 1.46 1.31 1pmpB1 LYS 9 HD2 0.04 0.02 -0.03 -0.04 1.69 1.68 1pmpB1 LYS 9 HD3 0.04 -0.04 -0.05 -0.04 1.68 1.59 1pmpB1 LYS 9 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.90 1pmpB1 LYS 9 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.91 1pmpB1 LEU 10 H 0.07 0.50 0.22 -0.55 8.37 8.61 1pmpB1 LEU 10 HA -0.69 0.04 0.59 -0.75 4.35 3.54 1pmpB1 LEU 10 HB2 -0.34 0.01 0.11 -0.04 1.64 1.38 1pmpB1 LEU 10 HB3 -0.12 -0.03 0.17 -0.04 1.64 1.62 1pmpB1 LEU 10 HG -0.23 -0.02 -0.25 -0.04 1.64 1.11 1pmpB1 LEU 10 HD13 -0.60 0.00 -0.02 -0.04 0.93 0.27 1pmpB1 LEU 10 HD23 -0.14 -0.03 0.10 -0.04 0.89 0.78 1pmpB1 VAL 11 H -0.26 0.52 0.48 -0.55 8.24 8.43 1pmpB1 VAL 11 HA -0.05 0.15 0.89 -0.75 4.13 4.37 1pmpB1 VAL 11 HB -0.03 0.03 0.01 -0.04 2.12 2.09 1pmpB1 VAL 11 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 1pmpB1 VAL 11 HG23 0.02 0.03 -0.13 -0.04 0.95 0.82 1pmpB1 SER 12 H -0.14 0.35 0.39 -0.55 8.46 8.50 1pmpB1 SER 12 HA -0.06 0.17 0.93 -0.75 4.49 4.78 1pmpB1 SER 12 HB2 -0.04 -0.01 -0.07 -0.04 3.95 3.79 1pmpB1 SER 12 HB3 -0.05 -0.06 0.06 -0.04 3.93 3.84 1pmpB1 SER 13 H -0.05 0.28 0.28 -0.55 8.46 8.43 1pmpB1 SER 13 HA -0.10 0.20 1.04 -0.75 4.49 4.88 1pmpB1 SER 13 HB2 -0.14 0.07 -0.06 -0.04 3.95 3.78 1pmpB1 SER 13 HB3 -0.03 0.02 0.08 -0.04 3.93 3.96 1pmpB1 GLU 14 H -0.00 0.29 0.16 -0.55 8.60 8.50 1pmpB1 GLU 14 HA 0.04 0.06 0.72 -0.75 4.29 4.35 1pmpB1 GLU 14 HB2 0.01 0.14 0.03 -0.04 2.09 2.23 1pmpB1 GLU 14 HB3 0.00 0.10 0.11 -0.04 1.99 2.16 1pmpB1 GLU 14 HG2 0.03 -0.00 -0.15 -0.04 2.34 2.17 1pmpB1 GLU 14 HG3 0.02 -0.01 0.08 -0.04 2.34 2.40 1pmpB1 ASN 15 H 0.06 0.21 0.20 -0.55 8.53 8.46 1pmpB1 ASN 15 HA 0.08 0.01 0.37 -0.75 4.76 4.46 1pmpB1 ASN 15 HB2 0.07 0.20 0.19 -0.04 2.88 3.29 1pmpB1 ASN 15 HB3 0.08 -0.03 0.26 -0.04 2.79 3.06 1pmpB1 ASN 15 HD21 0.03 -0.02 0.06 -0.04 7.03 7.06 1pmpB1 ASN 15 HD22 0.04 0.16 0.14 -0.04 7.74 8.05 1pmpB1 PHE 16 H 0.22 0.10 -0.34 -0.55 8.34 7.77 1pmpB1 PHE 16 HA 0.10 0.15 0.36 -0.75 4.62 4.48 1pmpB1 PHE 16 HB2 0.03 0.02 -0.03 -0.04 3.15 3.12 1pmpB1 PHE 16 HB3 0.05 0.05 -0.04 -0.04 3.06 3.07 1pmpB1 PHE 16 HD2 0.08 0.05 -0.09 -0.04 7.28 7.27 1pmpB1 PHE 16 HE2 0.18 0.08 -0.09 -0.04 7.38 7.51 1pmpB1 PHE 16 HZ 0.11 -0.00 -0.10 -0.04 7.32 7.29 1pmpB1 ASP 17 H 0.10 0.10 -0.13 -0.55 8.40 7.93 1pmpB1 ASP 17 HA -0.13 0.11 0.35 -0.75 4.63 4.21 1pmpB1 ASP 17 HB2 0.02 0.06 0.05 -0.04 2.71 2.80 1pmpB1 ASP 17 HB3 0.02 -0.01 0.02 -0.04 2.70 2.69 1pmpB1 GLU 18 H 0.04 0.10 -0.43 -0.55 8.60 7.77 1pmpB1 GLU 18 HA -0.00 0.10 0.49 -0.75 4.29 4.13 1pmpB1 GLU 18 HB2 0.06 0.11 0.03 -0.04 2.09 2.25 1pmpB1 GLU 18 HB3 0.04 0.07 0.02 -0.04 1.99 2.09 1pmpB1 GLU 18 HG2 0.03 0.07 0.01 -0.04 2.34 2.41 1pmpB1 GLU 18 HG3 0.02 0.02 -0.05 -0.04 2.34 2.28 1pmpB1 TYR 19 H 0.12 0.23 -0.39 -0.55 8.29 7.69 1pmpB1 TYR 19 HA 0.02 0.10 0.32 -0.75 4.56 4.25 1pmpB1 TYR 19 HB2 0.11 0.06 -0.02 -0.04 3.06 3.17 1pmpB1 TYR 19 HB3 0.01 0.09 0.13 -0.04 2.98 3.17 1pmpB1 TYR 19 HD2 0.15 0.01 -0.17 -0.04 7.15 7.11 1pmpB1 TYR 19 HE2 0.11 -0.01 -0.32 -0.04 6.85 6.59 1pmpB1 MET 20 H -0.24 0.51 -0.09 -0.55 8.47 8.10 1pmpB1 MET 20 HA -0.34 0.01 0.27 -0.75 4.52 3.71 1pmpB1 MET 20 HB2 -0.29 0.08 0.08 -0.04 2.15 1.97 1pmpB1 MET 20 HB3 -0.20 -0.03 -0.14 -0.04 2.03 1.62 1pmpB1 MET 20 HG2 -0.30 -0.04 -0.08 -0.04 2.63 2.17 1pmpB1 MET 20 HG3 -0.85 0.04 -0.04 -0.04 2.56 1.67 1pmpB1 MET 20 HE3 0.02 0.05 -0.09 -0.04 2.10 2.04 1pmpB1 LYS 21 H -0.12 0.52 -0.21 -0.55 8.42 8.06 1pmpB1 LYS 21 HA -0.06 0.10 0.31 -0.75 4.32 3.92 1pmpB1 LYS 21 HB2 -0.04 0.20 0.17 -0.04 1.87 2.16 1pmpB1 LYS 21 HB3 -0.03 0.07 0.10 -0.04 1.79 1.89 1pmpB1 LYS 21 HG2 -0.02 0.03 -0.09 -0.04 1.46 1.33 1pmpB1 LYS 21 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.39 1pmpB1 LYS 21 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.55 1pmpB1 LYS 21 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1pmpB1 LYS 21 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1pmpB1 LYS 21 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1pmpB1 ALA 22 H -0.07 0.47 -0.48 -0.55 8.40 7.77 1pmpB1 ALA 22 HA -0.02 -0.01 0.38 -0.75 4.34 3.93 1pmpB1 ALA 22 HB3 -0.01 0.04 0.13 -0.04 1.41 1.53 1pmpB1 LEU 23 H -0.16 0.50 -0.35 -0.55 8.37 7.81 1pmpB1 LEU 23 HA 0.07 0.08 0.66 -0.75 4.35 4.41 1pmpB1 LEU 23 HB2 -0.25 0.05 0.11 -0.04 1.64 1.52 1pmpB1 LEU 23 HB3 -0.15 -0.10 0.02 -0.04 1.64 1.36 1pmpB1 LEU 23 HG -0.74 0.19 -0.13 -0.04 1.64 0.92 1pmpB1 LEU 23 HD13 -0.38 -0.05 -0.13 -0.04 0.93 0.33 1pmpB1 LEU 23 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.80 1pmpB1 GLY 24 H -0.05 0.45 -0.14 -0.55 8.43 8.14 1pmpB1 GLY 24 HA2 -0.01 0.07 0.25 -0.51 4.01 3.81 1pmpB1 GLY 24 HA3 0.02 0.08 0.63 -0.51 4.01 4.23 1pmpB1 VAL 25 H -0.08 0.26 -0.09 -0.55 8.24 7.79 1pmpB1 VAL 25 HA -0.04 0.01 0.39 -0.75 4.13 3.74 1pmpB1 VAL 25 HB -0.11 -0.04 -0.15 -0.04 2.12 1.78 1pmpB1 VAL 25 HG13 -0.04 -0.00 -0.25 -0.04 0.97 0.64 1pmpB1 VAL 25 HG23 -0.10 0.02 -0.09 -0.04 0.95 0.74 1pmpB1 GLY 26 H -0.01 0.10 0.17 -0.55 8.43 8.13 1pmpB1 GLY 26 HA2 -0.01 0.19 0.61 -0.51 4.01 4.29 1pmpB1 GLY 26 HA3 -0.01 0.04 0.32 -0.51 4.01 3.85 1pmpB1 LEU 27 H -0.01 0.24 0.13 -0.55 8.37 8.18 1pmpB1 LEU 27 HA -0.01 0.06 0.32 -0.75 4.35 3.96 1pmpB1 LEU 27 HB2 -0.01 -0.02 0.10 -0.04 1.64 1.68 1pmpB1 LEU 27 HB3 -0.01 0.05 0.03 -0.04 1.64 1.67 1pmpB1 LEU 27 HG -0.01 -0.00 0.13 -0.04 1.64 1.72 1pmpB1 LEU 27 HD13 -0.01 0.02 0.03 -0.04 0.93 0.93 1pmpB1 LEU 27 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 1pmpB1 ALA 28 H -0.00 0.09 -0.27 -0.55 8.40 7.67 1pmpB1 ALA 28 HA -0.02 0.08 0.40 -0.75 4.34 4.06 1pmpB1 ALA 28 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 1pmpB1 THR 29 H 0.04 0.18 0.02 -0.55 8.28 7.97 1pmpB1 THR 29 HA 0.18 0.08 0.38 -0.75 4.39 4.27 1pmpB1 THR 29 HB 0.04 0.02 0.03 -0.04 4.32 4.37 1pmpB1 THR 29 HG23 0.10 0.01 -0.11 -0.04 1.22 1.18 1pmpB1 ARG 30 H 0.01 0.31 -0.59 -0.55 8.46 7.64 1pmpB1 ARG 30 HA -0.02 0.04 0.40 -0.75 4.34 4.01 1pmpB1 ARG 30 HB2 -0.02 0.04 -0.12 -0.04 1.90 1.76 1pmpB1 ARG 30 HB3 -0.03 -0.01 -0.14 -0.04 1.80 1.57 1pmpB1 ARG 30 HG2 -0.10 -0.04 -0.10 -0.04 1.67 1.39 1pmpB1 ARG 30 HG3 -0.07 -0.04 -0.33 -0.04 1.67 1.19 1pmpB1 ARG 30 HD2 -0.06 0.22 -0.28 -0.04 3.22 3.06 1pmpB1 ARG 30 HD3 -0.03 -0.12 -0.40 -0.04 3.22 2.62 1pmpB1 LYS 31 H -0.00 0.67 0.00 -0.55 8.42 8.53 1pmpB1 LYS 31 HA 0.00 -0.00 0.38 -0.75 4.32 3.95 1pmpB1 LYS 31 HB2 -0.03 -0.01 0.02 -0.04 1.87 1.81 1pmpB1 LYS 31 HB3 -0.01 -0.05 0.11 -0.04 1.79 1.79 1pmpB1 LYS 31 HG2 -0.02 0.38 0.38 -0.04 1.46 2.17 1pmpB1 LYS 31 HG3 -0.05 0.05 0.19 -0.04 1.46 1.61 1pmpB1 LYS 31 HD2 -0.02 -0.06 -0.04 -0.04 1.69 1.53 1pmpB1 LYS 31 HD3 -0.03 -0.08 0.01 -0.04 1.68 1.54 1pmpB1 LYS 31 HE2 -0.04 0.00 -0.00 -0.04 2.99 2.91 1pmpB1 LYS 31 HE3 -0.03 0.00 0.00 -0.04 2.99 2.93 1pmpB1 LEU 32 H -0.02 0.32 -0.28 -0.55 8.37 7.85 1pmpB1 LEU 32 HA -0.03 0.05 0.43 -0.75 4.35 4.05 1pmpB1 LEU 32 HB2 -0.14 0.05 0.06 -0.04 1.64 1.57 1pmpB1 LEU 32 HB3 -0.38 -0.01 -0.01 -0.04 1.64 1.19 1pmpB1 LEU 32 HG -0.22 -0.04 -0.04 -0.04 1.64 1.30 1pmpB1 LEU 32 HD13 -0.82 0.00 -0.06 -0.04 0.93 0.01 1pmpB1 LEU 32 HD23 -0.37 0.00 -0.04 -0.04 0.89 0.44 1pmpB1 GLY 33 H 0.13 0.46 -0.22 -0.55 8.43 8.25 1pmpB1 GLY 33 HA2 0.26 -0.03 0.27 -0.51 4.01 3.99 1pmpB1 GLY 33 HA3 0.13 -0.03 0.29 -0.51 4.01 3.89 1pmpB1 ASN 34 H 0.09 0.67 -0.26 -0.55 8.53 8.48 1pmpB1 ASN 34 HA 0.22 -0.01 0.49 -0.75 4.76 4.71 1pmpB1 ASN 34 HB2 0.05 0.16 0.09 -0.04 2.88 3.14 1pmpB1 ASN 34 HB3 0.07 -0.05 -0.01 -0.04 2.79 2.77 1pmpB1 ASN 34 HD21 -0.01 -0.16 -0.06 -0.04 7.03 6.77 1pmpB1 ASN 34 HD22 0.02 0.09 -0.15 -0.04 7.74 7.66 1pmpB1 LEU 35 H 0.07 0.37 -0.18 -0.55 8.37 8.09 1pmpB1 LEU 35 HA 0.04 0.07 0.54 -0.75 4.35 4.25 1pmpB1 LEU 35 HB2 0.03 0.06 0.11 -0.04 1.64 1.79 1pmpB1 LEU 35 HB3 0.02 -0.07 0.19 -0.04 1.64 1.74 1pmpB1 LEU 35 HG 0.02 0.12 0.09 -0.04 1.64 1.84 1pmpB1 LEU 35 HD13 -0.01 -0.04 -0.05 -0.04 0.93 0.79 1pmpB1 LEU 35 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.84 1pmpB1 ALA 36 H 0.10 0.27 -0.59 -0.55 8.40 7.64 1pmpB1 ALA 36 HA 0.06 0.12 1.04 -0.75 4.34 4.81 1pmpB1 ALA 36 HB3 0.13 0.01 -0.06 -0.04 1.41 1.45 1pmpB1 LYS 37 H 0.05 0.14 0.05 -0.55 8.42 8.10 1pmpB1 LYS 37 HA -0.02 0.15 0.79 -0.75 4.32 4.49 1pmpB1 LYS 37 HB2 0.02 -0.05 0.22 -0.04 1.87 2.01 1pmpB1 LYS 37 HB3 0.00 0.09 0.15 -0.04 1.79 1.99 1pmpB1 LYS 37 HG2 -0.01 0.08 -0.18 -0.04 1.46 1.31 1pmpB1 LYS 37 HG3 0.01 -0.03 -0.27 -0.04 1.46 1.14 1pmpB1 LYS 37 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 1pmpB1 LYS 37 HD3 -0.00 0.08 0.01 -0.04 1.68 1.72 1pmpB1 LYS 37 HE2 0.01 0.01 -0.07 -0.04 2.99 2.89 1pmpB1 LYS 37 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 1pmpB1 PRO 38 HA 0.08 0.29 0.69 -0.51 4.44 4.99 1pmpB1 PRO 38 HB2 0.15 -0.03 -0.15 -0.04 2.28 2.21 1pmpB1 PRO 38 HB3 0.08 0.04 -0.01 -0.04 2.02 2.08 1pmpB1 PRO 38 HG2 0.03 -0.01 -0.05 -0.04 2.03 1.96 1pmpB1 PRO 38 HG3 0.06 0.03 -0.09 -0.04 2.03 1.98 1pmpB1 PRO 38 HD2 -0.04 0.06 0.12 -0.04 3.68 3.78 1pmpB1 PRO 38 HD3 0.02 0.26 -0.84 -0.04 3.65 3.04 1pmpB1 ARG 39 H 0.09 0.58 0.48 -0.55 8.46 9.05 1pmpB1 ARG 39 HA 0.18 0.26 1.09 -0.75 4.34 5.12 1pmpB1 ARG 39 HB2 0.07 -0.03 0.18 -0.04 1.90 2.09 1pmpB1 ARG 39 HB3 0.08 -0.03 -0.00 -0.04 1.80 1.80 1pmpB1 ARG 39 HG2 0.11 0.15 0.06 -0.04 1.67 1.95 1pmpB1 ARG 39 HG3 0.08 0.02 0.00 -0.04 1.67 1.73 1pmpB1 ARG 39 HD2 0.05 -0.04 -0.06 -0.04 3.22 3.13 1pmpB1 ARG 39 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.17 1pmpB1 VAL 40 H 0.18 0.70 0.37 -0.55 8.24 8.94 1pmpB1 VAL 40 HA 0.05 0.33 0.88 -0.75 4.13 4.63 1pmpB1 VAL 40 HB -0.13 -0.01 0.03 -0.04 2.12 1.97 1pmpB1 VAL 40 HG13 -0.07 -0.01 -0.18 -0.04 0.97 0.66 1pmpB1 VAL 40 HG23 -0.07 0.01 -0.28 -0.04 0.95 0.57 1pmpB1 ILE 41 H 0.06 0.33 0.23 -0.55 8.25 8.32 1pmpB1 ILE 41 HA 0.12 0.43 1.19 -0.75 4.18 5.17 1pmpB1 ILE 41 HB 0.04 -0.03 0.18 -0.04 1.89 2.03 1pmpB1 ILE 41 HG12 0.04 -0.03 -0.06 -0.04 1.49 1.40 1pmpB1 ILE 41 HG13 0.07 -0.12 -0.70 -0.04 1.21 0.42 1pmpB1 ILE 41 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.74 1pmpB1 ILE 41 HD13 0.03 0.00 -0.07 -0.04 0.88 0.80 1pmpB1 ILE 42 H 0.21 0.66 0.33 -0.55 8.25 8.90 1pmpB1 ILE 42 HA 0.05 0.36 0.98 -0.75 4.18 4.82 1pmpB1 ILE 42 HB 0.28 0.22 0.06 -0.04 1.89 2.41 1pmpB1 ILE 42 HG12 0.06 -0.12 -0.13 -0.04 1.49 1.26 1pmpB1 ILE 42 HG13 0.22 0.05 -0.07 -0.04 1.21 1.37 1pmpB1 ILE 42 HG23 0.09 -0.03 -0.19 -0.04 0.93 0.76 1pmpB1 ILE 42 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.69 1pmpB1 SER 43 H -0.01 0.67 0.45 -0.55 8.46 9.02 1pmpB1 SER 43 HA 0.01 0.07 0.71 -0.75 4.49 4.53 1pmpB1 SER 43 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.94 1pmpB1 SER 43 HB3 0.00 0.04 -0.18 -0.04 3.93 3.75 1pmpB1 LYS 44 H -0.02 0.22 0.18 -0.55 8.42 8.25 1pmpB1 LYS 44 HA -0.09 0.24 1.03 -0.75 4.32 4.75 1pmpB1 LYS 44 HB2 -0.04 0.05 -0.07 -0.04 1.87 1.77 1pmpB1 LYS 44 HB3 -0.01 -0.05 0.07 -0.04 1.79 1.75 1pmpB1 LYS 44 HG2 -0.03 -0.09 -0.58 -0.04 1.46 0.71 1pmpB1 LYS 44 HG3 -0.06 0.04 -0.31 -0.04 1.46 1.09 1pmpB1 LYS 44 HD2 -0.00 -0.07 -0.06 -0.04 1.69 1.52 1pmpB1 LYS 44 HD3 -0.01 0.05 -0.06 -0.04 1.68 1.62 1pmpB1 LYS 44 HE2 -0.03 -0.01 -0.10 -0.04 2.99 2.80 1pmpB1 LYS 44 HE3 -0.00 0.11 -0.05 -0.04 2.99 3.01 1pmpB1 LYS 45 H -0.08 0.71 0.13 -0.55 8.42 8.63 1pmpB1 LYS 45 HA -0.03 0.11 0.83 -0.75 4.32 4.47 1pmpB1 LYS 45 HB2 -0.04 0.01 -0.11 -0.04 1.87 1.69 1pmpB1 LYS 45 HB3 -0.05 0.00 0.13 -0.04 1.79 1.83 1pmpB1 LYS 45 HG2 -0.03 -0.03 -0.08 -0.04 1.46 1.27 1pmpB1 LYS 45 HG3 -0.03 0.00 0.06 -0.04 1.46 1.46 1pmpB1 LYS 45 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.60 1pmpB1 LYS 45 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 1pmpB1 LYS 45 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 1pmpB1 LYS 45 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 1pmpB1 GLY 46 H -0.03 0.17 0.07 -0.55 8.43 8.10 1pmpB1 GLY 46 HA2 -0.02 0.04 0.35 -0.51 4.01 3.87 1pmpB1 GLY 46 HA3 -0.03 0.03 0.56 -0.51 4.01 4.06 1pmpB1 ASP 47 H -0.04 0.14 0.25 -0.55 8.40 8.20 1pmpB1 ASP 47 HA -0.03 0.20 0.78 -0.75 4.63 4.83 1pmpB1 ASP 47 HB2 -0.02 -0.00 0.19 -0.04 2.71 2.84 1pmpB1 ASP 47 HB3 -0.01 0.02 0.01 -0.04 2.70 2.68 1pmpB1 ILE 48 H -0.07 0.37 0.06 -0.55 8.25 8.06 1pmpB1 ILE 48 HA -0.16 0.27 0.82 -0.75 4.18 4.35 1pmpB1 ILE 48 HB -0.10 0.04 0.15 -0.04 1.89 1.94 1pmpB1 ILE 48 HG12 -0.07 0.01 -0.25 -0.04 1.49 1.15 1pmpB1 ILE 48 HG13 -0.05 -0.06 0.02 -0.04 1.21 1.07 1pmpB1 ILE 48 HG23 -0.15 0.00 -0.14 -0.04 0.93 0.60 1pmpB1 ILE 48 HD13 -0.05 0.00 -0.06 -0.04 0.88 0.72 1pmpB1 ILE 49 H -0.47 1.03 0.45 -0.55 8.25 8.71 1pmpB1 ILE 49 HA -0.26 0.18 1.02 -0.75 4.18 4.37 1pmpB1 ILE 49 HB -1.13 -0.04 0.03 -0.04 1.89 0.71 1pmpB1 ILE 49 HG12 -0.15 0.02 -0.10 -0.04 1.49 1.22 1pmpB1 ILE 49 HG13 -0.21 -0.02 -0.26 -0.04 1.21 0.68 1pmpB1 ILE 49 HG23 -0.30 -0.00 -0.17 -0.04 0.93 0.42 1pmpB1 ILE 49 HD13 -0.05 -0.01 -0.09 -0.04 0.88 0.70 1pmpB1 THR 50 H -0.19 0.69 0.41 -0.55 8.28 8.65 1pmpB1 THR 50 HA -0.18 0.53 1.17 -0.75 4.39 5.16 1pmpB1 THR 50 HB -0.07 -0.03 0.07 -0.04 4.32 4.26 1pmpB1 THR 50 HG23 -0.04 -0.02 -0.14 -0.04 1.22 0.98 1pmpB1 ILE 51 H 0.00 0.44 0.29 -0.55 8.25 8.44 1pmpB1 ILE 51 HA 0.03 0.16 0.74 -0.75 4.18 4.35 1pmpB1 ILE 51 HB 0.11 -0.03 0.06 -0.04 1.89 1.99 1pmpB1 ILE 51 HG12 0.06 0.06 -0.15 -0.04 1.49 1.41 1pmpB1 ILE 51 HG13 0.15 -0.05 -0.37 -0.04 1.21 0.91 1pmpB1 ILE 51 HG23 -0.00 -0.00 -0.18 -0.04 0.93 0.70 1pmpB1 ILE 51 HD13 0.20 -0.00 -0.16 -0.04 0.88 0.88 1pmpB1 ARG 52 H 0.03 0.28 0.12 -0.55 8.46 8.33 1pmpB1 ARG 52 HA 0.02 0.50 1.20 -0.75 4.34 5.30 1pmpB1 ARG 52 HB2 0.00 -0.05 -0.02 -0.04 1.90 1.79 1pmpB1 ARG 52 HB3 0.02 0.04 0.19 -0.04 1.80 2.01 1pmpB1 ARG 52 HG2 0.02 -0.04 -0.20 -0.04 1.67 1.40 1pmpB1 ARG 52 HG3 0.01 0.09 -0.13 -0.04 1.67 1.60 1pmpB1 ARG 52 HD2 0.00 -0.03 -0.07 -0.04 3.22 3.08 1pmpB1 ARG 52 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 1pmpB1 THR 53 H 0.02 0.52 0.29 -0.55 8.28 8.56 1pmpB1 THR 53 HA 0.04 0.34 0.94 -0.75 4.39 4.96 1pmpB1 THR 53 HB 0.02 -0.05 0.06 -0.04 4.32 4.31 1pmpB1 THR 53 HG23 0.05 0.00 -0.15 -0.04 1.22 1.09 1pmpB1 GLU 54 H 0.05 0.80 0.49 -0.55 8.60 9.40 1pmpB1 GLU 54 HA 0.03 0.13 0.97 -0.75 4.29 4.66 1pmpB1 GLU 54 HB2 0.05 -0.01 0.15 -0.04 2.09 2.23 1pmpB1 GLU 54 HB3 0.03 -0.00 0.03 -0.04 1.99 2.01 1pmpB1 GLU 54 HG2 0.02 -0.00 -0.19 -0.04 2.34 2.12 1pmpB1 GLU 54 HG3 0.03 0.10 -0.15 -0.04 2.34 2.28 1pmpB1 SER 55 H 0.03 0.44 0.21 -0.55 8.46 8.61 1pmpB1 SER 55 HA 0.06 0.13 0.45 -0.75 4.49 4.38 1pmpB1 SER 55 HB2 0.09 -0.01 0.09 -0.04 3.95 4.08 1pmpB1 SER 55 HB3 0.07 0.07 -0.10 -0.04 3.93 3.92 1pmpB1 PRO 56 HA 0.07 0.10 0.43 -0.51 4.44 4.53 1pmpB1 PRO 56 HB2 0.08 0.04 0.00 -0.04 2.28 2.37 1pmpB1 PRO 56 HB3 0.06 0.04 0.10 -0.04 2.02 2.17 1pmpB1 PRO 56 HG2 0.05 0.08 0.08 -0.04 2.03 2.20 1pmpB1 PRO 56 HG3 0.05 0.05 0.07 -0.04 2.03 2.16 1pmpB1 PRO 56 HD2 0.09 0.11 0.18 -0.04 3.68 4.02 1pmpB1 PRO 56 HD3 0.06 0.18 0.19 -0.04 3.65 4.05 1pmpB1 PHE 57 H 0.21 0.06 -0.28 -0.55 8.34 7.78 1pmpB1 PHE 57 HA 0.02 0.12 0.52 -0.75 4.62 4.52 1pmpB1 PHE 57 HB2 0.03 -0.01 -0.01 -0.04 3.15 3.12 1pmpB1 PHE 57 HB3 0.03 0.01 -0.06 -0.04 3.06 3.00 1pmpB1 PHE 57 HD2 0.03 0.04 0.01 -0.04 7.28 7.32 1pmpB1 PHE 57 HE2 0.01 -0.01 -0.00 -0.04 7.38 7.34 1pmpB1 PHE 57 HZ 0.01 -0.05 -0.03 -0.04 7.32 7.20 1pmpB1 LYS 58 H 0.02 0.18 -0.23 -0.55 8.42 7.83 1pmpB1 LYS 58 HA -0.13 0.06 0.46 -0.75 4.32 3.96 1pmpB1 LYS 58 HB2 -0.83 0.10 -0.29 -0.04 1.87 0.81 1pmpB1 LYS 58 HB3 -0.31 -0.08 -0.16 -0.04 1.79 1.20 1pmpB1 LYS 58 HG2 -0.15 0.00 -0.15 -0.04 1.46 1.12 1pmpB1 LYS 58 HG3 -0.17 -0.04 0.16 -0.04 1.46 1.37 1pmpB1 LYS 58 HD2 -0.49 -0.03 0.03 -0.04 1.69 1.16 1pmpB1 LYS 58 HD3 -0.26 0.01 0.06 -0.04 1.68 1.45 1pmpB1 LYS 58 HE2 -0.13 -0.02 0.06 -0.04 2.99 2.85 1pmpB1 LYS 58 HE3 -0.11 -0.05 0.10 -0.04 2.99 2.89 1pmpB1 ASN 59 H -0.06 0.17 0.20 -0.55 8.53 8.29 1pmpB1 ASN 59 HA -0.01 0.37 0.98 -0.75 4.76 5.34 1pmpB1 ASN 59 HB2 -0.01 -0.03 0.04 -0.04 2.88 2.84 1pmpB1 ASN 59 HB3 -0.00 -0.01 0.11 -0.04 2.79 2.85 1pmpB1 ASN 59 HD21 0.02 0.01 -0.04 -0.04 7.03 6.98 1pmpB1 ASN 59 HD22 0.01 0.01 0.02 -0.04 7.74 7.75 1pmpB1 THR 60 H -0.00 0.43 0.25 -0.55 8.28 8.41 1pmpB1 THR 60 HA -0.01 0.08 0.66 -0.75 4.39 4.37 1pmpB1 THR 60 HB 0.00 -0.06 0.01 -0.04 4.32 4.23 1pmpB1 THR 60 HG23 0.01 0.00 -0.18 -0.04 1.22 1.02 1pmpB1 GLU 61 H 0.01 0.29 0.23 -0.55 8.60 8.58 1pmpB1 GLU 61 HA 0.01 0.34 1.06 -0.75 4.29 4.95 1pmpB1 GLU 61 HB2 -0.00 -0.04 0.04 -0.04 2.09 2.04 1pmpB1 GLU 61 HB3 -0.01 0.01 -0.07 -0.04 1.99 1.88 1pmpB1 GLU 61 HG2 -0.01 0.04 -0.01 -0.04 2.34 2.33 1pmpB1 GLU 61 HG3 -0.00 -0.02 -0.13 -0.04 2.34 2.15 1pmpB1 ILE 62 H 0.01 0.36 0.28 -0.55 8.25 8.35 1pmpB1 ILE 62 HA 0.01 0.11 0.68 -0.75 4.18 4.23 1pmpB1 ILE 62 HB 0.08 0.01 -0.02 -0.04 1.89 1.91 1pmpB1 ILE 62 HG12 0.12 0.08 -0.03 -0.04 1.49 1.62 1pmpB1 ILE 62 HG13 0.25 -0.07 -0.03 -0.04 1.21 1.32 1pmpB1 ILE 62 HG23 0.13 -0.01 -0.17 -0.04 0.93 0.83 1pmpB1 ILE 62 HD13 0.18 -0.01 -0.17 -0.04 0.88 0.85 1pmpB1 SER 63 H -0.15 0.23 0.12 -0.55 8.46 8.12 1pmpB1 SER 63 HA -0.30 0.64 1.09 -0.75 4.49 5.17 1pmpB1 SER 63 HB2 -0.12 -0.03 0.10 -0.04 3.95 3.85 1pmpB1 SER 63 HB3 -0.17 0.03 0.00 -0.04 3.93 3.76 1pmpB1 PHE 64 H -0.74 0.56 0.29 -0.55 8.34 7.89 1pmpB1 PHE 64 HA -0.34 0.17 0.76 -0.75 4.62 4.45 1pmpB1 PHE 64 HB2 -0.12 0.10 -0.03 -0.04 3.15 3.06 1pmpB1 PHE 64 HB3 -1.43 0.01 -0.19 -0.04 3.06 1.42 1pmpB1 PHE 64 HD2 -0.23 -0.04 -0.45 -0.04 7.28 6.51 1pmpB1 PHE 64 HE2 -0.06 -0.00 -0.22 -0.04 7.38 7.06 1pmpB1 PHE 64 HZ -0.09 0.01 -0.20 -0.04 7.32 7.00 1pmpB1 LYS 65 H 0.16 0.32 0.17 -0.55 8.42 8.51 1pmpB1 LYS 65 HA -0.01 0.29 0.86 -0.75 4.32 4.70 1pmpB1 LYS 65 HB2 0.07 -0.05 0.10 -0.04 1.87 1.95 1pmpB1 LYS 65 HB3 0.02 0.06 0.15 -0.04 1.79 1.98 1pmpB1 LYS 65 HG2 -0.03 0.07 -0.15 -0.04 1.46 1.31 1pmpB1 LYS 65 HG3 0.00 -0.07 -0.07 -0.04 1.46 1.28 1pmpB1 LYS 65 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1pmpB1 LYS 65 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1pmpB1 LYS 65 HE2 -0.02 -0.02 -0.07 -0.04 2.99 2.84 1pmpB1 LYS 65 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1pmpB1 LEU 66 H 0.10 0.15 0.14 -0.55 8.37 8.22 1pmpB1 LEU 66 HA 0.19 0.16 0.50 -0.75 4.35 4.44 1pmpB1 LEU 66 HB2 0.07 -0.03 0.15 -0.04 1.64 1.79 1pmpB1 LEU 66 HB3 0.08 -0.01 0.08 -0.04 1.64 1.75 1pmpB1 LEU 66 HG 0.12 0.00 0.03 -0.04 1.64 1.75 1pmpB1 LEU 66 HD13 0.07 0.01 -0.02 -0.04 0.93 0.94 1pmpB1 LEU 66 HD23 0.17 -0.01 -0.23 -0.04 0.89 0.78 1pmpB1 GLY 67 H 0.08 0.69 0.38 -0.55 8.43 9.03 1pmpB1 GLY 67 HA2 0.04 -0.05 0.42 -0.51 4.01 3.91 1pmpB1 GLY 67 HA3 0.05 0.06 0.54 -0.51 4.01 4.15 1pmpB1 GLN 68 H 0.09 0.33 -0.33 -0.55 8.47 8.02 1pmpB1 GLN 68 HA 0.06 -0.01 0.51 -0.75 4.36 4.17 1pmpB1 GLN 68 HB2 0.10 0.01 0.12 -0.04 2.15 2.34 1pmpB1 GLN 68 HB3 0.11 0.13 0.08 -0.04 2.02 2.30 1pmpB1 GLN 68 HG2 0.05 -0.01 0.10 -0.04 2.40 2.50 1pmpB1 GLN 68 HG3 0.05 -0.02 0.05 -0.04 2.39 2.43 1pmpB1 GLN 68 HE21 0.03 -0.03 0.03 -0.04 6.97 6.95 1pmpB1 GLN 68 HE22 0.04 0.02 0.03 -0.04 7.69 7.74 1pmpB1 GLU 69 H 0.07 0.04 0.24 -0.55 8.60 8.40 1pmpB1 GLU 69 HA 0.02 0.25 0.87 -0.75 4.29 4.67 1pmpB1 GLU 69 HB2 0.00 -0.02 0.07 -0.04 2.09 2.10 1pmpB1 GLU 69 HB3 0.02 -0.08 0.09 -0.04 1.99 1.99 1pmpB1 GLU 69 HG2 -0.05 0.02 -0.05 -0.04 2.34 2.21 1pmpB1 GLU 69 HG3 -0.10 0.10 -0.16 -0.04 2.34 2.14 1pmpB1 PHE 70 H -0.22 0.75 0.40 -0.55 8.34 8.73 1pmpB1 PHE 70 HA 0.02 0.08 0.64 -0.75 4.62 4.61 1pmpB1 PHE 70 HB2 0.04 -0.02 0.15 -0.04 3.15 3.28 1pmpB1 PHE 70 HB3 0.05 0.08 -0.13 -0.04 3.06 3.02 1pmpB1 PHE 70 HD2 0.03 0.12 -0.31 -0.04 7.28 7.08 1pmpB1 PHE 70 HE2 -0.19 -0.05 -0.23 -0.04 7.38 6.88 1pmpB1 PHE 70 HZ -0.27 -0.02 -0.23 -0.04 7.32 6.76 1pmpB1 GLU 71 H 0.23 0.19 0.19 -0.55 8.60 8.66 1pmpB1 GLU 71 HA -0.02 0.39 1.13 -0.75 4.29 5.04 1pmpB1 GLU 71 HB2 0.08 -0.05 0.20 -0.04 2.09 2.28 1pmpB1 GLU 71 HB3 0.04 0.02 0.02 -0.04 1.99 2.03 1pmpB1 GLU 71 HG2 0.02 0.06 -0.02 -0.04 2.34 2.35 1pmpB1 GLU 71 HG3 0.04 -0.06 -0.08 -0.04 2.34 2.20 1pmpB1 GLU 72 H -0.05 0.69 0.30 -0.55 8.60 8.98 1pmpB1 GLU 72 HA 0.16 0.19 0.94 -0.75 4.29 4.83 1pmpB1 GLU 72 HB2 0.10 0.01 -0.11 -0.04 2.09 2.05 1pmpB1 GLU 72 HB3 -0.08 -0.09 0.01 -0.04 1.99 1.79 1pmpB1 GLU 72 HG2 -0.00 -0.05 -0.54 -0.04 2.34 1.70 1pmpB1 GLU 72 HG3 0.13 0.09 -0.13 -0.04 2.34 2.39 1pmpB1 THR 73 H 0.04 0.25 0.14 -0.55 8.28 8.17 1pmpB1 THR 73 HA -0.04 0.28 0.97 -0.75 4.39 4.85 1pmpB1 THR 73 HB -0.00 -0.02 0.19 -0.04 4.32 4.45 1pmpB1 THR 73 HG23 -0.03 0.05 -0.07 -0.04 1.22 1.12 1pmpB1 THR 74 H -0.10 0.56 0.11 -0.55 8.28 8.30 1pmpB1 THR 74 HA -0.05 0.13 0.43 -0.75 4.39 4.15 1pmpB1 THR 74 HB -0.13 -0.08 0.06 -0.04 4.32 4.13 1pmpB1 THR 74 HG23 -0.21 0.05 -0.13 -0.04 1.22 0.89 1pmpB1 ALA 75 H -0.05 0.15 0.09 -0.55 8.40 8.05 1pmpB1 ALA 75 HA -0.07 0.22 0.47 -0.75 4.34 4.21 1pmpB1 ALA 75 HB3 -0.03 0.02 0.00 -0.04 1.41 1.37 1pmpB1 ASP 76 H -0.09 -0.05 -0.36 -0.55 8.40 7.35 1pmpB1 ASP 76 HA -0.06 0.25 0.70 -0.75 4.63 4.77 1pmpB1 ASP 76 HB2 -0.08 0.04 0.08 -0.04 2.71 2.70 1pmpB1 ASP 76 HB3 -0.07 0.02 -0.10 -0.04 2.70 2.51 1pmpB1 ASN 77 H -0.07 0.36 -0.50 -0.55 8.53 7.76 1pmpB1 ASN 77 HA -0.06 0.11 0.20 -0.75 4.76 4.26 1pmpB1 ASN 77 HB2 -0.04 -0.02 -0.22 -0.04 2.88 2.57 1pmpB1 ASN 77 HB3 -0.04 0.15 -0.03 -0.04 2.79 2.83 1pmpB1 ASN 77 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.98 1pmpB1 ASN 77 HD22 -0.02 0.02 0.01 -0.04 7.74 7.70 1pmpB1 ARG 78 H -0.15 -0.15 -0.50 -0.55 8.46 7.11 1pmpB1 ARG 78 HA -0.16 0.17 0.51 -0.75 4.34 4.10 1pmpB1 ARG 78 HB2 -0.37 -0.17 -0.03 -0.04 1.90 1.29 1pmpB1 ARG 78 HB3 -0.54 0.04 -0.13 -0.04 1.80 1.13 1pmpB1 ARG 78 HG2 -0.46 0.06 -0.05 -0.04 1.67 1.17 1pmpB1 ARG 78 HG3 -0.29 0.08 -0.13 -0.04 1.67 1.29 1pmpB1 ARG 78 HD2 -1.70 -0.01 -0.12 -0.04 3.22 1.35 1pmpB1 ARG 78 HD3 -0.64 0.15 -0.06 -0.04 3.22 2.62 1pmpB1 LYS 79 H -0.09 0.19 0.11 -0.55 8.42 8.08 1pmpB1 LYS 79 HA -0.05 0.20 0.97 -0.75 4.32 4.68 1pmpB1 LYS 79 HB2 -0.01 -0.02 0.17 -0.04 1.87 1.97 1pmpB1 LYS 79 HB3 0.00 0.01 0.07 -0.04 1.79 1.83 1pmpB1 LYS 79 HG2 -0.00 0.00 -0.02 -0.04 1.46 1.39 1pmpB1 LYS 79 HG3 -0.02 0.04 -0.11 -0.04 1.46 1.33 1pmpB1 LYS 79 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.65 1pmpB1 LYS 79 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1pmpB1 LYS 79 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1pmpB1 LYS 79 HE3 -0.01 0.03 -0.06 -0.04 2.99 2.90 1pmpB1 THR 80 H -0.07 0.87 0.29 -0.55 8.28 8.82 1pmpB1 THR 80 HA 0.03 0.31 0.97 -0.75 4.39 4.94 1pmpB1 THR 80 HB -0.13 0.07 0.04 -0.04 4.32 4.26 1pmpB1 THR 80 HG23 -0.10 -0.07 -0.15 -0.04 1.22 0.85 1pmpB1 LYS 81 H 0.01 0.57 0.34 -0.55 8.42 8.79 1pmpB1 LYS 81 HA -0.09 0.22 0.92 -0.75 4.32 4.62 1pmpB1 LYS 81 HB2 0.00 -0.01 0.32 -0.04 1.87 2.14 1pmpB1 LYS 81 HB3 -0.04 0.01 0.16 -0.04 1.79 1.87 1pmpB1 LYS 81 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.39 1pmpB1 LYS 81 HG3 0.01 -0.02 0.03 -0.04 1.46 1.45 1pmpB1 LYS 81 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.63 1pmpB1 LYS 81 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 1pmpB1 LYS 81 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1pmpB1 LYS 81 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 1pmpB1 SER 82 H -0.47 0.37 0.19 -0.55 8.46 8.00 1pmpB1 SER 82 HA -0.25 0.35 1.11 -0.75 4.49 4.95 1pmpB1 SER 82 HB2 -1.28 -0.05 -0.07 -0.04 3.95 2.52 1pmpB1 SER 82 HB3 -0.45 0.05 0.04 -0.04 3.93 3.53 1pmpB1 THR 83 H -0.23 0.45 0.40 -0.55 8.28 8.35 1pmpB1 THR 83 HA -0.08 0.29 0.83 -0.75 4.39 4.68 1pmpB1 THR 83 HB -0.06 -0.08 0.01 -0.04 4.32 4.15 1pmpB1 THR 83 HG23 -0.00 0.04 -0.15 -0.04 1.22 1.07 1pmpB1 VAL 84 H 0.02 0.33 0.15 -0.55 8.24 8.18 1pmpB1 VAL 84 HA -0.14 0.26 1.04 -0.75 4.13 4.55 1pmpB1 VAL 84 HB -0.28 -0.03 -0.00 -0.04 2.12 1.77 1pmpB1 VAL 84 HG13 -0.24 0.02 -0.20 -0.04 0.97 0.50 1pmpB1 VAL 84 HG23 -0.66 -0.01 -0.26 -0.04 0.95 -0.02 1pmpB1 THR 85 H -0.06 0.88 0.35 -0.55 8.28 8.90 1pmpB1 THR 85 HA 0.01 0.05 0.87 -0.75 4.39 4.58 1pmpB1 THR 85 HB -0.02 0.06 0.01 -0.04 4.32 4.33 1pmpB1 THR 85 HG23 -0.00 -0.02 -0.20 -0.04 1.22 0.96 1pmpB1 LEU 86 H 0.02 0.22 0.15 -0.55 8.37 8.21 1pmpB1 LEU 86 HA 0.03 0.22 0.80 -0.75 4.35 4.64 1pmpB1 LEU 86 HB2 0.05 0.02 -0.07 -0.04 1.64 1.60 1pmpB1 LEU 86 HB3 0.04 -0.01 0.16 -0.04 1.64 1.79 1pmpB1 LEU 86 HG 0.07 -0.11 -0.14 -0.04 1.64 1.42 1pmpB1 LEU 86 HD13 0.11 0.03 -0.19 -0.04 0.93 0.85 1pmpB1 LEU 86 HD23 0.08 0.01 -0.03 -0.04 0.89 0.90 1pmpB1 ALA 87 H 0.03 0.62 0.11 -0.55 8.40 8.62 1pmpB1 ALA 87 HA 0.03 0.06 0.76 -0.75 4.34 4.43 1pmpB1 ALA 87 HB3 0.01 0.03 -0.02 -0.04 1.41 1.39 1pmpB1 ARG 88 H 0.03 0.16 0.09 -0.55 8.46 8.19 1pmpB1 ARG 88 HA 0.03 0.02 0.38 -0.75 4.34 4.01 1pmpB1 ARG 88 HB2 0.02 0.14 -0.08 -0.04 1.90 1.94 1pmpB1 ARG 88 HB3 0.02 0.03 0.17 -0.04 1.80 1.97 1pmpB1 ARG 88 HG2 0.02 0.03 0.04 -0.04 1.67 1.72 1pmpB1 ARG 88 HG3 0.02 -0.06 0.04 -0.04 1.67 1.62 1pmpB1 ARG 88 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 1pmpB1 ARG 88 HD3 0.01 0.01 -0.11 -0.04 3.22 3.10 1pmpB1 GLY 89 H 0.06 0.07 -0.03 -0.55 8.43 7.99 1pmpB1 GLY 89 HA2 0.08 -0.02 0.32 -0.51 4.01 3.88 1pmpB1 GLY 89 HA3 0.04 0.10 0.42 -0.51 4.01 4.06 1pmpB1 SER 90 H 0.08 0.34 -0.62 -0.55 8.46 7.71 1pmpB1 SER 90 HA 0.30 0.35 1.12 -0.75 4.49 5.50 1pmpB1 SER 90 HB2 0.07 -0.01 -0.26 -0.04 3.95 3.71 1pmpB1 SER 90 HB3 0.06 0.03 -0.03 -0.04 3.93 3.95 1pmpB1 LEU 91 H -0.05 0.63 0.27 -0.55 8.37 8.67 1pmpB1 LEU 91 HA -0.10 0.27 0.78 -0.75 4.35 4.55 1pmpB1 LEU 91 HB2 -0.83 0.06 0.23 -0.04 1.64 1.06 1pmpB1 LEU 91 HB3 -0.36 -0.02 0.12 -0.04 1.64 1.34 1pmpB1 LEU 91 HG -0.77 -0.02 -0.09 -0.04 1.64 0.71 1pmpB1 LEU 91 HD13 -0.39 -0.00 -0.11 -0.04 0.93 0.38 1pmpB1 LEU 91 HD23 -0.06 0.01 -0.12 -0.04 0.89 0.68 1pmpB1 ASN 92 H -0.05 0.30 0.20 -0.55 8.53 8.44 1pmpB1 ASN 92 HA -0.06 0.17 0.82 -0.75 4.76 4.92 1pmpB1 ASN 92 HB2 -0.03 -0.05 -0.01 -0.04 2.88 2.74 1pmpB1 ASN 92 HB3 -0.03 0.01 0.00 -0.04 2.79 2.73 1pmpB1 ASN 92 HD21 0.00 0.07 -0.03 -0.04 7.03 7.04 1pmpB1 ASN 92 HD22 -0.01 -0.05 -0.06 -0.04 7.74 7.57 1pmpB1 GLN 93 H -0.07 0.56 0.42 -0.55 8.47 8.83 1pmpB1 GLN 93 HA -0.12 0.25 1.02 -0.75 4.36 4.75 1pmpB1 GLN 93 HB2 -0.18 0.01 -0.06 -0.04 2.15 1.88 1pmpB1 GLN 93 HB3 -0.10 0.02 0.16 -0.04 2.02 2.07 1pmpB1 GLN 93 HG2 -0.09 -0.06 -0.29 -0.04 2.40 1.91 1pmpB1 GLN 93 HG3 -0.17 0.06 -0.05 -0.04 2.39 2.19 1pmpB1 GLN 93 HE21 0.01 -0.01 -0.17 -0.04 6.97 6.76 1pmpB1 GLN 93 HE22 -0.10 -0.01 -0.18 -0.04 7.69 7.37 1pmpB1 VAL 94 H -0.10 0.57 0.38 -0.55 8.24 8.53 1pmpB1 VAL 94 HA -0.00 0.26 0.99 -0.75 4.13 4.62 1pmpB1 VAL 94 HB -0.05 -0.01 0.13 -0.04 2.12 2.16 1pmpB1 VAL 94 HG13 -0.00 0.01 -0.09 -0.04 0.97 0.84 1pmpB1 VAL 94 HG23 -0.02 -0.02 -0.23 -0.04 0.95 0.65 1pmpB1 GLN 95 H 0.07 0.64 0.35 -0.55 8.47 8.98 1pmpB1 GLN 95 HA -0.04 0.09 0.76 -0.75 4.36 4.43 1pmpB1 GLN 95 HB2 0.11 -0.01 0.09 -0.04 2.15 2.29 1pmpB1 GLN 95 HB3 -0.01 -0.00 -0.09 -0.04 2.02 1.87 1pmpB1 GLN 95 HG2 -0.11 0.01 -0.13 -0.04 2.40 2.13 1pmpB1 GLN 95 HG3 -0.05 -0.02 -0.35 -0.04 2.39 1.94 1pmpB1 GLN 95 HE21 -0.05 -0.03 -0.15 -0.04 6.97 6.69 1pmpB1 GLN 95 HE22 -0.07 0.02 -0.17 -0.04 7.69 7.43 1pmpB1 LYS 96 H 0.07 0.21 0.09 -0.55 8.42 8.23 1pmpB1 LYS 96 HA 0.19 0.37 1.06 -0.75 4.32 5.18 1pmpB1 LYS 96 HB2 0.03 0.11 0.20 -0.04 1.87 2.17 1pmpB1 LYS 96 HB3 0.03 0.02 0.01 -0.04 1.79 1.82 1pmpB1 LYS 96 HG2 0.00 0.08 0.00 -0.04 1.46 1.50 1pmpB1 LYS 96 HG3 0.02 -0.09 -0.27 -0.04 1.46 1.07 1pmpB1 LYS 96 HD2 -0.02 0.04 -0.01 -0.04 1.69 1.67 1pmpB1 LYS 96 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 1pmpB1 LYS 96 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 1pmpB1 LYS 96 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.84 1pmpB1 TRP 97 H 0.03 0.66 0.12 -0.55 7.97 8.23 1pmpB1 TRP 97 HA -0.03 0.06 0.57 -0.75 4.62 4.47 1pmpB1 TRP 97 HB2 -0.03 0.05 0.09 -0.04 3.23 3.31 1pmpB1 TRP 97 HB3 -0.04 0.05 -0.30 -0.04 3.23 2.90 1pmpB1 TRP 97 HD1 -0.03 0.01 -0.12 -0.04 7.22 7.05 1pmpB1 TRP 97 HE1 -0.04 0.10 -0.04 -0.04 10.20 10.18 1pmpB1 TRP 97 HE3 -0.03 -0.09 -0.59 -0.04 7.59 6.84 1pmpB1 TRP 97 HZ2 -0.06 0.15 -0.01 -0.04 7.44 7.48 1pmpB1 TRP 97 HZ3 -0.01 -0.06 -0.15 -0.04 7.13 6.86 1pmpB1 TRP 97 HH2 -0.04 0.04 -0.13 -0.04 7.19 7.02 1pmpB1 ASN 98 H 0.08 0.16 0.16 -0.55 8.53 8.38 1pmpB1 ASN 98 HA -0.04 0.06 0.38 -0.75 4.76 4.40 1pmpB1 ASN 98 HB2 -0.30 0.08 0.09 -0.04 2.88 2.70 1pmpB1 ASN 98 HB3 -0.11 0.02 0.21 -0.04 2.79 2.87 1pmpB1 ASN 98 HD21 0.18 0.03 0.00 -0.04 7.03 7.19 1pmpB1 ASN 98 HD22 0.09 0.04 -0.03 -0.04 7.74 7.80 1pmpB1 GLY 99 H -0.27 0.11 0.29 -0.55 8.43 8.02 1pmpB1 GLY 99 HA2 -0.14 0.19 0.79 -0.51 4.01 4.33 1pmpB1 GLY 99 HA3 -0.15 -0.02 0.34 -0.51 4.01 3.67 1pmpB1 ASN 100 H -0.62 0.48 0.25 -0.55 8.53 8.10 1pmpB1 ASN 100 HA -0.49 0.09 0.69 -0.75 4.76 4.29 1pmpB1 ASN 100 HB2 -2.66 0.12 0.12 -0.04 2.88 0.42 1pmpB1 ASN 100 HB3 -1.74 -0.02 0.07 -0.04 2.79 1.06 1pmpB1 ASN 100 HD21 -0.25 0.01 -0.01 -0.04 7.03 6.74 1pmpB1 ASN 100 HD22 -0.36 0.04 0.03 -0.04 7.74 7.40 1pmpB1 GLU 101 H -0.38 0.20 0.18 -0.55 8.60 8.05 1pmpB1 GLU 101 HA 0.11 0.38 0.81 -0.75 4.29 4.83 1pmpB1 GLU 101 HB2 -0.04 0.10 0.07 -0.04 2.09 2.18 1pmpB1 GLU 101 HB3 -0.09 -0.04 -0.11 -0.04 1.99 1.70 1pmpB1 GLU 101 HG2 0.01 -0.09 -0.24 -0.04 2.34 1.97 1pmpB1 GLU 101 HG3 0.03 0.04 -0.11 -0.04 2.34 2.26 1pmpB1 THR 102 H 0.34 0.42 0.35 -0.55 8.28 8.85 1pmpB1 THR 102 HA 0.18 0.18 1.02 -0.75 4.39 5.02 1pmpB1 THR 102 HB 0.44 -0.01 -0.01 -0.04 4.32 4.69 1pmpB1 THR 102 HG23 0.23 -0.02 -0.09 -0.04 1.22 1.29 1pmpB1 THR 103 H 0.11 0.61 0.40 -0.55 8.28 8.86 1pmpB1 THR 103 HA 0.03 0.34 1.17 -0.75 4.39 5.17 1pmpB1 THR 103 HB 0.02 -0.09 0.15 -0.04 4.32 4.36 1pmpB1 THR 103 HG23 -0.01 0.01 -0.14 -0.04 1.22 1.04 1pmpB1 ILE 104 H -0.02 0.70 0.36 -0.55 8.25 8.74 1pmpB1 ILE 104 HA -0.06 0.27 1.00 -0.75 4.18 4.63 1pmpB1 ILE 104 HB -0.06 -0.03 0.09 -0.04 1.89 1.85 1pmpB1 ILE 104 HG12 -0.01 0.08 -0.37 -0.04 1.49 1.15 1pmpB1 ILE 104 HG13 0.01 -0.02 -0.30 -0.04 1.21 0.86 1pmpB1 ILE 104 HG23 -0.07 0.00 -0.15 -0.04 0.93 0.68 1pmpB1 ILE 104 HD13 0.03 -0.01 -0.16 -0.04 0.88 0.70 1pmpB1 LYS 105 H -0.06 0.62 0.34 -0.55 8.42 8.77 1pmpB1 LYS 105 HA -0.06 0.19 0.89 -0.75 4.32 4.59 1pmpB1 LYS 105 HB2 -0.03 -0.03 0.13 -0.04 1.87 1.90 1pmpB1 LYS 105 HB3 -0.02 -0.00 -0.09 -0.04 1.79 1.64 1pmpB1 LYS 105 HG2 -0.03 -0.04 -0.23 -0.04 1.46 1.12 1pmpB1 LYS 105 HG3 -0.02 0.05 -0.07 -0.04 1.46 1.37 1pmpB1 LYS 105 HD2 -0.01 0.01 -0.09 -0.04 1.69 1.56 1pmpB1 LYS 105 HD3 -0.01 -0.01 -0.08 -0.04 1.68 1.53 1pmpB1 LYS 105 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.87 1pmpB1 LYS 105 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.88 1pmpB1 ARG 106 H -0.09 0.40 0.06 -0.55 8.46 8.27 1pmpB1 ARG 106 HA -0.05 0.29 1.00 -0.75 4.34 4.83 1pmpB1 ARG 106 HB2 -0.34 -0.07 0.15 -0.04 1.90 1.61 1pmpB1 ARG 106 HB3 -0.10 0.02 -0.03 -0.04 1.80 1.64 1pmpB1 ARG 106 HG2 -0.15 -0.01 -0.27 -0.04 1.67 1.20 1pmpB1 ARG 106 HG3 -0.20 0.12 -0.12 -0.04 1.67 1.43 1pmpB1 ARG 106 HD2 -0.32 -0.00 -0.09 -0.04 3.22 2.76 1pmpB1 ARG 106 HD3 -0.28 0.00 -0.13 -0.04 3.22 2.78 1pmpB1 LYS 107 H 0.02 0.67 0.27 -0.55 8.42 8.83 1pmpB1 LYS 107 HA 0.17 0.21 0.91 -0.75 4.32 4.85 1pmpB1 LYS 107 HB2 0.03 0.05 -0.00 -0.04 1.87 1.90 1pmpB1 LYS 107 HB3 0.05 -0.01 -0.06 -0.04 1.79 1.72 1pmpB1 LYS 107 HG2 0.01 0.22 0.12 -0.04 1.46 1.76 1pmpB1 LYS 107 HG3 0.01 -0.03 -0.11 -0.04 1.46 1.29 1pmpB1 LYS 107 HD2 0.01 0.01 -0.08 -0.04 1.69 1.59 1pmpB1 LYS 107 HD3 0.01 -0.04 -0.13 -0.04 1.68 1.47 1pmpB1 LYS 107 HE2 -0.01 0.07 -0.11 -0.04 2.99 2.91 1pmpB1 LYS 107 HE3 -0.00 -0.02 -0.09 -0.04 2.99 2.84 1pmpB1 LEU 108 H -0.04 0.23 0.14 -0.55 8.37 8.16 1pmpB1 LEU 108 HA -0.08 0.34 0.94 -0.75 4.35 4.79 1pmpB1 LEU 108 HB2 -0.22 0.01 0.13 -0.04 1.64 1.52 1pmpB1 LEU 108 HB3 -0.09 -0.08 -0.01 -0.04 1.64 1.42 1pmpB1 LEU 108 HG -0.41 0.01 -0.24 -0.04 1.64 0.96 1pmpB1 LEU 108 HD13 -0.58 0.03 -0.24 -0.04 0.93 0.10 1pmpB1 LEU 108 HD23 0.16 0.07 -0.18 -0.04 0.89 0.90 1pmpB1 VAL 109 H -0.00 0.84 0.23 -0.55 8.24 8.75 1pmpB1 VAL 109 HA 0.01 0.06 0.74 -0.75 4.13 4.18 1pmpB1 VAL 109 HB 0.01 0.04 0.02 -0.04 2.12 2.15 1pmpB1 VAL 109 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 1pmpB1 VAL 109 HG23 0.00 -0.00 -0.29 -0.04 0.95 0.62 1pmpB1 ASP 110 H 0.01 0.16 0.09 -0.55 8.40 8.12 1pmpB1 ASP 110 HA 0.02 0.03 0.33 -0.75 4.63 4.25 1pmpB1 ASP 110 HB2 0.03 0.12 -0.13 -0.04 2.71 2.69 1pmpB1 ASP 110 HB3 0.03 0.04 0.18 -0.04 2.70 2.91 1pmpB1 GLY 111 H 0.05 0.04 -0.14 -0.55 8.43 7.84 1pmpB1 GLY 111 HA2 0.12 -0.00 0.25 -0.51 4.01 3.88 1pmpB1 GLY 111 HA3 0.07 0.06 0.43 -0.51 4.01 4.06 1pmpB1 LYS 112 H 0.11 0.10 -0.47 -0.55 8.42 7.60 1pmpB1 LYS 112 HA 0.31 0.22 0.89 -0.75 4.32 4.99 1pmpB1 LYS 112 HB2 0.07 0.18 0.09 -0.04 1.87 2.17 1pmpB1 LYS 112 HB3 0.10 -0.02 0.11 -0.04 1.79 1.94 1pmpB1 LYS 112 HG2 0.13 0.02 0.04 -0.04 1.46 1.61 1pmpB1 LYS 112 HG3 0.09 0.16 -0.39 -0.04 1.46 1.28 1pmpB1 LYS 112 HD2 0.05 -0.04 -0.03 -0.04 1.69 1.63 1pmpB1 LYS 112 HD3 0.06 -0.06 -0.03 -0.04 1.68 1.61 1pmpB1 LYS 112 HE2 0.04 0.04 0.01 -0.04 2.99 3.04 1pmpB1 LYS 112 HE3 0.03 -0.07 -0.01 -0.04 2.99 2.90 1pmpB1 MET 113 H 0.08 0.51 0.24 -0.55 8.47 8.75 1pmpB1 MET 113 HA -0.23 0.23 0.93 -0.75 4.52 4.70 1pmpB1 MET 113 HB2 -1.48 0.04 -0.09 -0.04 2.15 0.58 1pmpB1 MET 113 HB3 -0.60 -0.06 0.05 -0.04 2.03 1.39 1pmpB1 MET 113 HG2 -0.28 -0.05 -0.36 -0.04 2.63 1.91 1pmpB1 MET 113 HG3 -0.23 0.06 -0.12 -0.04 2.56 2.22 1pmpB1 MET 113 HE3 -1.01 -0.01 -0.15 -0.04 2.10 0.89 1pmpB1 VAL 114 H -0.05 0.81 0.29 -0.55 8.24 8.74 1pmpB1 VAL 114 HA 0.01 0.15 0.93 -0.75 4.13 4.46 1pmpB1 VAL 114 HB -0.01 -0.02 0.08 -0.04 2.12 2.13 1pmpB1 VAL 114 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.76 1pmpB1 VAL 114 HG23 0.01 -0.00 -0.21 -0.04 0.95 0.70 1pmpB1 VAL 115 H 0.03 0.69 0.31 -0.55 8.24 8.72 1pmpB1 VAL 115 HA -0.05 0.34 0.98 -0.75 4.13 4.65 1pmpB1 VAL 115 HB 0.06 0.00 0.20 -0.04 2.12 2.34 1pmpB1 VAL 115 HG13 -0.07 -0.01 -0.15 -0.04 0.97 0.70 1pmpB1 VAL 115 HG23 -0.07 0.01 -0.15 -0.04 0.95 0.70 1pmpB1 GLU 116 H -0.05 0.58 0.34 -0.55 8.60 8.92 1pmpB1 GLU 116 HA -0.06 0.31 1.05 -0.75 4.29 4.83 1pmpB1 GLU 116 HB2 -0.02 -0.01 -0.03 -0.04 2.09 1.99 1pmpB1 GLU 116 HB3 -0.03 -0.02 0.17 -0.04 1.99 2.07 1pmpB1 GLU 116 HG2 -0.03 0.00 -0.26 -0.04 2.34 2.01 1pmpB1 GLU 116 HG3 -0.02 -0.00 -0.05 -0.04 2.34 2.22 1pmpB1 CYS 117 H -0.14 0.58 0.34 -0.55 8.50 8.73 1pmpB1 CYS 117 HA -0.15 0.40 1.12 -0.75 4.58 5.19 1pmpB1 CYS 117 HB2 -0.75 -0.07 0.11 -0.04 2.97 2.21 1pmpB1 CYS 117 HB3 -0.82 0.02 -0.03 -0.04 2.97 2.10 1pmpB1 LYS 118 H -0.01 0.60 0.40 -0.55 8.42 8.86 1pmpB1 LYS 118 HA 0.06 0.54 1.16 -0.75 4.32 5.33 1pmpB1 LYS 118 HB2 0.02 -0.01 -0.02 -0.04 1.87 1.81 1pmpB1 LYS 118 HB3 0.03 -0.04 0.15 -0.04 1.79 1.90 1pmpB1 LYS 118 HG2 0.05 -0.09 -0.10 -0.04 1.46 1.29 1pmpB1 LYS 118 HG3 0.06 0.00 0.03 -0.04 1.46 1.51 1pmpB1 LYS 118 HD2 0.02 0.03 -0.07 -0.04 1.69 1.63 1pmpB1 LYS 118 HD3 0.02 0.02 -0.03 -0.04 1.68 1.64 1pmpB1 LYS 118 HE2 0.02 -0.07 0.00 -0.04 2.99 2.90 1pmpB1 LYS 118 HE3 0.03 -0.04 -0.10 -0.04 2.99 2.83 1pmpB1 MET 119 H 0.17 0.42 0.09 -0.55 8.47 8.60 1pmpB1 MET 119 HA 0.17 0.12 0.73 -0.75 4.52 4.79 1pmpB1 MET 119 HB2 0.31 -0.01 0.04 -0.04 2.15 2.45 1pmpB1 MET 119 HB3 0.37 -0.02 -0.07 -0.04 2.03 2.28 1pmpB1 MET 119 HG2 0.01 0.04 -0.18 -0.04 2.63 2.46 1pmpB1 MET 119 HG3 0.08 0.06 0.07 -0.04 2.56 2.73 1pmpB1 MET 119 HE3 0.00 0.04 -0.00 -0.04 2.10 2.11 1pmpB1 LYS 120 H 0.06 0.15 0.09 -0.55 8.42 8.17 1pmpB1 LYS 120 HA 0.02 -0.04 0.43 -0.75 4.32 3.98 1pmpB1 LYS 120 HB2 -0.01 -0.00 0.10 -0.04 1.87 1.92 1pmpB1 LYS 120 HB3 -0.00 0.01 -0.07 -0.04 1.79 1.69 1pmpB1 LYS 120 HG2 0.02 0.00 0.57 -0.04 1.46 2.01 1pmpB1 LYS 120 HG3 -0.00 -0.04 0.01 -0.04 1.46 1.39 1pmpB1 LYS 120 HD2 -0.00 0.11 0.01 -0.04 1.69 1.77 1pmpB1 LYS 120 HD3 -0.02 -0.02 0.04 -0.04 1.68 1.64 1pmpB1 LYS 120 HE2 -0.05 -0.02 0.02 -0.04 2.99 2.90 1pmpB1 LYS 120 HE3 -0.06 -0.03 0.00 -0.04 2.99 2.86 1pmpB1 ASP 121 H 0.03 0.06 0.07 -0.55 8.40 8.01 1pmpB1 ASP 121 HA 0.02 -0.03 0.31 -0.75 4.63 4.18 1pmpB1 ASP 121 HB2 0.01 -0.10 -0.17 -0.04 2.71 2.42 1pmpB1 ASP 121 HB3 0.02 0.66 0.47 -0.04 2.70 3.81 1pmpB1 VAL 122 H 0.07 -0.03 -0.40 -0.55 8.24 7.33 1pmpB1 VAL 122 HA 0.06 0.11 0.80 -0.75 4.13 4.35 1pmpB1 VAL 122 HB 0.15 0.01 -0.05 -0.04 2.12 2.20 1pmpB1 VAL 122 HG13 0.14 0.01 -0.31 -0.04 0.97 0.77 1pmpB1 VAL 122 HG23 0.05 0.07 -0.29 -0.04 0.95 0.74 1pmpB1 VAL 123 H 0.06 0.24 0.14 -0.55 8.24 8.13 1pmpB1 VAL 123 HA 0.02 0.34 0.97 -0.75 4.13 4.70 1pmpB1 VAL 123 HB 0.02 -0.01 0.01 -0.04 2.12 2.10 1pmpB1 VAL 123 HG13 -0.00 0.00 -0.14 -0.04 0.97 0.79 1pmpB1 VAL 123 HG23 0.02 -0.01 -0.23 -0.04 0.95 0.69 1pmpB1 CYS 124 H -0.05 0.48 0.31 -0.55 8.50 8.69 1pmpB1 CYS 124 HA 0.04 0.18 0.76 -0.75 4.58 4.80 1pmpB1 CYS 124 HB2 0.15 0.09 -0.24 -0.04 2.97 2.93 1pmpB1 CYS 124 HB3 -0.05 0.04 -0.00 -0.04 2.97 2.92 1pmpB1 THR 125 H 0.00 0.35 0.22 -0.55 8.28 8.30 1pmpB1 THR 125 HA -0.04 0.34 1.12 -0.75 4.39 5.06 1pmpB1 THR 125 HB -0.01 -0.06 0.08 -0.04 4.32 4.29 1pmpB1 THR 125 HG23 -0.02 0.00 -0.20 -0.04 1.22 0.96 1pmpB1 ARG 126 H -0.05 0.72 0.34 -0.55 8.46 8.91 1pmpB1 ARG 126 HA -0.13 0.33 1.22 -0.75 4.34 5.01 1pmpB1 ARG 126 HB2 -0.03 -0.03 0.13 -0.04 1.90 1.93 1pmpB1 ARG 126 HB3 -0.28 0.07 0.12 -0.04 1.80 1.67 1pmpB1 ARG 126 HG2 -0.23 -0.11 -0.08 -0.04 1.67 1.21 1pmpB1 ARG 126 HG3 -0.17 -0.01 -0.13 -0.04 1.67 1.32 1pmpB1 ARG 126 HD2 -0.74 -0.05 -0.08 -0.04 3.22 2.31 1pmpB1 ARG 126 HD3 -0.27 0.02 -0.06 -0.04 3.22 2.87 1pmpB1 ILE 127 H -0.14 0.78 0.48 -0.55 8.25 8.82 1pmpB1 ILE 127 HA 0.05 0.30 1.09 -0.75 4.18 4.87 1pmpB1 ILE 127 HB -0.04 -0.09 0.16 -0.04 1.89 1.88 1pmpB1 ILE 127 HG12 0.00 0.02 -0.05 -0.04 1.49 1.43 1pmpB1 ILE 127 HG13 -0.02 -0.09 -0.37 -0.04 1.21 0.69 1pmpB1 ILE 127 HG23 0.03 0.01 -0.05 -0.04 0.93 0.88 1pmpB1 ILE 127 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.75 1pmpB1 TYR 128 H 0.19 0.60 0.42 -0.55 8.29 8.95 1pmpB1 TYR 128 HA 0.07 0.24 1.11 -0.75 4.56 5.22 1pmpB1 TYR 128 HB2 -0.03 -0.07 -0.02 -0.04 3.06 2.90 1pmpB1 TYR 128 HB3 0.24 0.06 -0.08 -0.04 2.98 3.16 1pmpB1 TYR 128 HD2 0.00 0.03 -0.44 -0.04 7.15 6.70 1pmpB1 TYR 128 HE2 -0.06 0.03 -0.22 -0.04 6.85 6.56 1pmpB1 GLU 129 H 0.31 0.70 0.40 -0.55 8.60 9.46 1pmpB1 GLU 129 HA 0.28 0.16 0.95 -0.75 4.29 4.93 1pmpB1 GLU 129 HB2 0.12 0.05 0.12 -0.04 2.09 2.34 1pmpB1 GLU 129 HB3 0.09 0.17 -0.03 -0.04 1.99 2.17 1pmpB1 GLU 129 HG2 0.08 0.03 0.11 -0.04 2.34 2.52 1pmpB1 GLU 129 HG3 0.08 -0.06 -0.04 -0.04 2.34 2.27 1pmpB1 LYS 130 H 0.04 0.18 0.25 -0.55 8.42 8.34 1pmpB1 LYS 130 HA -0.57 0.07 0.67 -0.75 4.32 3.74 1pmpB1 LYS 130 HB2 -0.58 0.04 0.14 -0.04 1.87 1.42 1pmpB1 LYS 130 HB3 -0.33 -0.03 0.09 -0.04 1.79 1.47 1pmpB1 LYS 130 HG2 -0.58 -0.06 0.00 -0.04 1.46 0.78 1pmpB1 LYS 130 HG3 -1.49 0.02 0.01 -0.04 1.46 -0.04 1pmpB1 LYS 130 HD2 -2.08 0.04 -0.09 -0.04 1.69 -0.48 1pmpB1 LYS 130 HD3 -0.57 -0.05 -0.00 -0.04 1.68 1.01 1pmpB1 LYS 130 HE2 -0.35 -0.10 0.01 -0.04 2.99 2.51 1pmpB1 LYS 130 HE3 -0.49 0.20 -0.04 -0.04 2.99 2.62 1pmpB1 VAL 131 H -0.34 1.16 0.55 -0.55 8.24 9.07 1pmpB1 VAL 131 HA -0.12 -0.01 0.27 -0.75 4.13 3.52 1pmpB1 VAL 131 HB -0.08 0.10 0.23 -0.04 2.12 2.34 1pmpB1 VAL 131 HG13 -0.07 -0.02 0.06 -0.04 0.97 0.90 1pmpB1 VAL 131 HG23 -0.18 -0.02 -0.32 -0.04 0.95 0.39