============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 14 0.840 -6.321 -10.705 -4.003 -99.200 -91.000 TYR 16 0.840 -5.921 -10.589 5.424 -99.200 -91.000 TYR 31 0.840 -5.669 8.905 -5.402 -99.200 -91.000 TYR 41 0.840 3.373 -13.555 -15.328 -99.200 -91.000 PHE 43 1.000 3.002 -15.793 -10.415 -99.200 -91.000 TYR 62 0.840 5.375 18.559 -15.521 -99.200 -91.000 TYR 67 0.840 0.161 17.089 -20.178 -99.200 -91.000 TRP 74 1.040 2.056 -7.122 -11.573 -99.200 -91.000 TRP6 74 1.020 1.248 -9.161 -12.413 -99.200 -91.000 TYR 79 0.840 -1.071 -4.712 2.122 -99.200 -91.000 TYR 81 0.840 5.298 -10.013 4.029 -99.200 -91.000 PHE 87 1.000 6.108 -4.380 -13.193 -99.200 -91.000 HIS 101 0.900 11.587 6.093 -8.061 -99.200 -91.000 TYR 109 0.840 16.677 0.058 -10.598 -99.200 -91.000 TYR 112 0.840 7.467 3.338 -4.379 -99.200 -91.000 HIS 114 0.900 14.695 -3.592 0.997 -99.200 -91.000 TRP 116 1.040 6.751 3.817 5.155 -99.200 -91.000 TRP6 116 1.020 5.316 5.531 4.439 -99.200 -91.000 HIS 118 0.900 7.504 2.798 9.553 -99.200 -91.000 PHE 134 1.000 5.883 7.125 -12.495 -99.200 -91.000 PHE 141 1.000 10.394 13.753 -22.023 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m4pA12 ALA 2 H -0.00 0.11 0.04 -0.55 8.40 8.00 1m4pA12 ALA 2 HA -0.00 -0.03 0.25 -0.75 4.34 3.80 1m4pA12 ALA 2 HB3 -0.01 -0.04 0.07 -0.04 1.41 1.39 1m4pA12 VAL 3 H -0.01 0.19 0.11 -0.55 8.24 7.98 1m4pA12 VAL 3 HA -0.01 0.12 0.39 -0.75 4.13 3.88 1m4pA12 VAL 3 HB -0.00 0.04 0.14 -0.04 2.12 2.25 1m4pA12 VAL 3 HG13 -0.01 0.00 0.04 -0.04 0.97 0.97 1m4pA12 VAL 3 HG23 -0.01 0.02 0.01 -0.04 0.95 0.93 1m4pA12 SER 4 H -0.01 0.07 -0.16 -0.55 8.46 7.82 1m4pA12 SER 4 HA -0.01 0.14 0.41 -0.75 4.49 4.27 1m4pA12 SER 4 HB2 -0.01 -0.00 0.06 -0.04 3.95 3.95 1m4pA12 SER 4 HB3 -0.01 0.13 0.06 -0.04 3.93 4.06 1m4pA12 GLU 5 H -0.01 0.08 -0.13 -0.55 8.60 7.99 1m4pA12 GLU 5 HA -0.02 0.03 0.33 -0.75 4.29 3.87 1m4pA12 GLU 5 HB2 -0.01 0.15 0.10 -0.04 2.09 2.28 1m4pA12 GLU 5 HB3 -0.02 0.01 0.01 -0.04 1.99 1.95 1m4pA12 GLU 5 HG2 -0.01 -0.08 0.08 -0.04 2.34 2.29 1m4pA12 GLU 5 HG3 -0.01 0.06 0.04 -0.04 2.34 2.39 1m4pA12 SER 6 H -0.01 0.56 -0.40 -0.55 8.46 8.06 1m4pA12 SER 6 HA -0.01 -0.01 0.36 -0.75 4.49 4.07 1m4pA12 SER 6 HB2 -0.01 0.16 0.14 -0.04 3.95 4.20 1m4pA12 SER 6 HB3 -0.01 -0.02 -0.03 -0.04 3.93 3.83 1m4pA12 GLN 7 H -0.01 0.44 -0.12 -0.55 8.47 8.22 1m4pA12 GLN 7 HA -0.01 0.06 0.53 -0.75 4.36 4.18 1m4pA12 GLN 7 HB2 -0.01 0.11 0.21 -0.04 2.15 2.42 1m4pA12 GLN 7 HB3 -0.02 -0.01 0.00 -0.04 2.02 1.95 1m4pA12 GLN 7 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.32 1m4pA12 GLN 7 HG3 -0.01 -0.01 0.05 -0.04 2.39 2.37 1m4pA12 GLN 7 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.92 1m4pA12 GLN 7 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.60 1m4pA12 LEU 8 H -0.03 0.85 0.01 -0.55 8.37 8.66 1m4pA12 LEU 8 HA -0.04 0.06 0.33 -0.75 4.35 3.93 1m4pA12 LEU 8 HB2 -0.04 0.03 -0.06 -0.04 1.64 1.53 1m4pA12 LEU 8 HB3 -0.04 -0.01 0.05 -0.04 1.64 1.61 1m4pA12 LEU 8 HG -0.07 0.02 -0.25 -0.04 1.64 1.30 1m4pA12 LEU 8 HD13 -0.11 -0.01 -0.17 -0.04 0.93 0.59 1m4pA12 LEU 8 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.74 1m4pA12 LYS 9 H -0.04 0.78 -0.07 -0.55 8.42 8.53 1m4pA12 LYS 9 HA -0.07 -0.05 0.40 -0.75 4.32 3.84 1m4pA12 LYS 9 HB2 -0.03 -0.04 0.09 -0.04 1.87 1.85 1m4pA12 LYS 9 HB3 -0.02 0.16 0.10 -0.04 1.79 1.98 1m4pA12 LYS 9 HG2 -0.02 -0.01 -0.10 -0.04 1.46 1.29 1m4pA12 LYS 9 HG3 -0.02 -0.10 0.02 -0.04 1.46 1.31 1m4pA12 LYS 9 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.56 1m4pA12 LYS 9 HD3 -0.01 0.04 -0.02 -0.04 1.68 1.64 1m4pA12 LYS 9 HE2 -0.01 0.02 -0.17 -0.04 2.99 2.79 1m4pA12 LYS 9 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.87 1m4pA12 LYS 10 H -0.02 0.28 -0.57 -0.55 8.42 7.55 1m4pA12 LYS 10 HA -0.01 0.04 0.54 -0.75 4.32 4.13 1m4pA12 LYS 10 HB2 -0.01 0.07 0.19 -0.04 1.87 2.08 1m4pA12 LYS 10 HB3 -0.00 -0.06 0.10 -0.04 1.79 1.79 1m4pA12 LYS 10 HG2 -0.00 -0.07 0.03 -0.04 1.46 1.37 1m4pA12 LYS 10 HG3 -0.01 -0.07 -0.03 -0.04 1.46 1.31 1m4pA12 LYS 10 HD2 -0.01 0.07 -0.08 -0.04 1.69 1.63 1m4pA12 LYS 10 HD3 -0.00 -0.08 -0.01 -0.04 1.68 1.55 1m4pA12 LYS 10 HE2 -0.00 -0.06 -0.01 -0.04 2.99 2.88 1m4pA12 LYS 10 HE3 -0.01 0.05 0.06 -0.04 2.99 3.04 1m4pA12 MET 11 H -0.04 0.27 -0.56 -0.55 8.47 7.59 1m4pA12 MET 11 HA -0.00 0.09 0.67 -0.75 4.52 4.53 1m4pA12 MET 11 HB2 -0.04 0.04 0.20 -0.04 2.15 2.31 1m4pA12 MET 11 HB3 -0.02 -0.11 0.12 -0.04 2.03 1.97 1m4pA12 MET 11 HG2 -0.00 -0.02 -0.00 -0.04 2.63 2.56 1m4pA12 MET 11 HG3 -0.01 0.10 -0.12 -0.04 2.56 2.49 1m4pA12 MET 11 HE3 -0.03 -0.01 -0.17 -0.04 2.10 1.85 1m4pA12 VAL 12 H -0.04 0.19 -0.76 -0.55 8.24 7.09 1m4pA12 VAL 12 HA 0.03 0.17 0.73 -0.75 4.13 4.30 1m4pA12 VAL 12 HB -0.35 -0.17 0.12 -0.04 2.12 1.67 1m4pA12 VAL 12 HG13 -0.42 0.07 -0.12 -0.04 0.97 0.46 1m4pA12 VAL 12 HG23 -0.19 0.11 0.05 -0.04 0.95 0.88 1m4pA12 SER 13 H -0.05 0.14 0.15 -0.55 8.46 8.15 1m4pA12 SER 13 HA 0.02 -0.04 0.47 -0.75 4.49 4.19 1m4pA12 SER 13 HB2 0.01 0.11 -0.39 -0.04 3.95 3.64 1m4pA12 SER 13 HB3 0.03 0.03 0.16 -0.04 3.93 4.11 1m4pA12 LYS 14 H 0.08 0.92 0.09 -0.55 8.42 8.95 1m4pA12 LYS 14 HA 0.05 0.04 0.32 -0.75 4.32 3.97 1m4pA12 LYS 14 HB2 0.07 0.07 0.15 -0.04 1.87 2.12 1m4pA12 LYS 14 HB3 0.13 -0.01 0.01 -0.04 1.79 1.88 1m4pA12 LYS 14 HG2 0.04 -0.02 0.05 -0.04 1.46 1.49 1m4pA12 LYS 14 HG3 0.04 -0.01 0.08 -0.04 1.46 1.53 1m4pA12 LYS 14 HD2 0.04 -0.02 0.04 -0.04 1.69 1.71 1m4pA12 LYS 14 HD3 0.06 0.02 0.05 -0.04 1.68 1.77 1m4pA12 LYS 14 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.91 1m4pA12 LYS 14 HE3 0.04 -0.02 0.02 -0.04 2.99 2.98 1m4pA12 TYR 15 H 0.33 -0.12 -0.92 -0.55 8.29 7.03 1m4pA12 TYR 15 HA 0.03 0.06 0.36 -0.75 4.56 4.26 1m4pA12 TYR 15 HB2 0.03 -0.10 -0.04 -0.04 3.06 2.91 1m4pA12 TYR 15 HB3 0.05 -0.14 -0.30 -0.04 2.98 2.55 1m4pA12 TYR 15 HD2 0.05 -0.06 -0.07 -0.04 7.15 7.03 1m4pA12 TYR 15 HE2 0.06 0.06 0.04 -0.04 6.85 6.97 1m4pA12 LYS 16 H -0.06 0.39 0.31 -0.55 8.42 8.50 1m4pA12 LYS 16 HA -0.18 0.08 0.45 -0.75 4.32 3.92 1m4pA12 LYS 16 HB2 -0.03 0.29 0.38 -0.04 1.87 2.47 1m4pA12 LYS 16 HB3 -0.44 0.03 0.06 -0.04 1.79 1.40 1m4pA12 LYS 16 HG2 -0.27 -0.03 0.12 -0.04 1.46 1.24 1m4pA12 LYS 16 HG3 -0.14 0.01 0.18 -0.04 1.46 1.47 1m4pA12 LYS 16 HD2 0.01 0.01 0.19 -0.04 1.69 1.86 1m4pA12 LYS 16 HD3 0.01 -0.01 0.08 -0.04 1.68 1.71 1m4pA12 LYS 16 HE2 -0.05 0.01 0.09 -0.04 2.99 2.99 1m4pA12 LYS 16 HE3 -0.04 -0.00 0.08 -0.04 2.99 2.98 1m4pA12 TYR 17 H 0.22 0.03 -0.59 -0.55 8.29 7.39 1m4pA12 TYR 17 HA 0.05 0.22 0.88 -0.75 4.56 4.96 1m4pA12 TYR 17 HB2 0.06 -0.01 0.03 -0.04 3.06 3.09 1m4pA12 TYR 17 HB3 0.03 -0.16 0.10 -0.04 2.98 2.91 1m4pA12 TYR 17 HD2 0.04 -0.06 -0.04 -0.04 7.15 7.05 1m4pA12 TYR 17 HE2 0.05 0.05 0.02 -0.04 6.85 6.92 1m4pA12 ARG 18 H 0.10 0.63 -0.05 -0.55 8.46 8.59 1m4pA12 ARG 18 HA 0.11 0.01 0.37 -0.75 4.34 4.08 1m4pA12 ARG 18 HB2 0.07 0.28 0.25 -0.04 1.90 2.46 1m4pA12 ARG 18 HB3 0.04 -0.01 0.21 -0.04 1.80 2.00 1m4pA12 ARG 18 HG2 -0.02 -0.10 -0.07 -0.04 1.67 1.44 1m4pA12 ARG 18 HG3 -0.03 -0.17 0.21 -0.04 1.67 1.63 1m4pA12 ARG 18 HD2 -0.01 0.11 0.05 -0.04 3.22 3.33 1m4pA12 ARG 18 HD3 0.01 0.07 0.07 -0.04 3.22 3.32 1m4pA12 ASP 19 H 0.06 0.21 -0.06 -0.55 8.40 8.06 1m4pA12 ASP 19 HA 0.02 0.08 0.37 -0.75 4.63 4.35 1m4pA12 ASP 19 HB2 0.03 0.07 0.11 -0.04 2.71 2.88 1m4pA12 ASP 19 HB3 0.06 -0.05 0.10 -0.04 2.70 2.77 1m4pA12 LEU 20 H 0.11 0.11 -0.20 -0.55 8.37 7.84 1m4pA12 LEU 20 HA 0.01 0.05 0.32 -0.75 4.35 3.98 1m4pA12 LEU 20 HB2 0.15 -0.03 0.09 -0.04 1.64 1.82 1m4pA12 LEU 20 HB3 0.04 0.09 -0.03 -0.04 1.64 1.70 1m4pA12 LEU 20 HG -0.04 -0.03 0.05 -0.04 1.64 1.58 1m4pA12 LEU 20 HD13 0.03 0.01 0.00 -0.04 0.93 0.93 1m4pA12 LEU 20 HD23 -0.21 0.01 -0.04 -0.04 0.89 0.61 1m4pA12 THR 21 H 0.10 0.74 -0.38 -0.55 8.28 8.20 1m4pA12 THR 21 HA -0.02 -0.02 0.48 -0.75 4.39 4.08 1m4pA12 THR 21 HB 0.07 0.06 0.22 -0.04 4.32 4.63 1m4pA12 THR 21 HG23 0.02 -0.03 -0.08 -0.04 1.22 1.09 1m4pA12 VAL 22 H -0.01 1.15 0.26 -0.55 8.24 9.08 1m4pA12 VAL 22 HA -0.05 -0.03 0.42 -0.75 4.13 3.71 1m4pA12 VAL 22 HB -0.02 0.07 0.19 -0.04 2.12 2.32 1m4pA12 VAL 22 HG13 -0.02 -0.02 -0.05 -0.04 0.97 0.83 1m4pA12 VAL 22 HG23 -0.07 0.01 0.05 -0.04 0.95 0.90 1m4pA12 ARG 23 H -0.01 1.03 -0.15 -0.55 8.46 8.78 1m4pA12 ARG 23 HA -0.01 0.01 0.39 -0.75 4.34 3.97 1m4pA12 ARG 23 HB2 -0.00 0.01 0.02 -0.04 1.90 1.88 1m4pA12 ARG 23 HB3 -0.01 0.07 0.02 -0.04 1.80 1.84 1m4pA12 ARG 23 HG2 -0.02 -0.02 -0.08 -0.04 1.67 1.52 1m4pA12 ARG 23 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.64 1m4pA12 ARG 23 HD2 -0.01 0.00 -0.03 -0.04 3.22 3.15 1m4pA12 ARG 23 HD3 -0.00 -0.02 -0.07 -0.04 3.22 3.09 1m4pA12 GLU 24 H -0.03 0.40 -0.37 -0.55 8.60 8.05 1m4pA12 GLU 24 HA -0.04 0.03 0.59 -0.75 4.29 4.13 1m4pA12 GLU 24 HB2 -0.09 0.26 0.36 -0.04 2.09 2.57 1m4pA12 GLU 24 HB3 -0.09 -0.13 0.03 -0.04 1.99 1.76 1m4pA12 GLU 24 HG2 -0.19 -0.06 0.05 -0.04 2.34 2.09 1m4pA12 GLU 24 HG3 -0.09 -0.16 0.10 -0.04 2.34 2.14 1m4pA12 THR 25 H -0.03 0.94 0.12 -0.55 8.28 8.75 1m4pA12 THR 25 HA -0.01 -0.02 0.45 -0.75 4.39 4.07 1m4pA12 THR 25 HB -0.03 0.06 0.15 -0.04 4.32 4.45 1m4pA12 THR 25 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.03 1m4pA12 VAL 26 H -0.02 0.81 -0.02 -0.55 8.24 8.47 1m4pA12 VAL 26 HA 0.00 -0.01 0.38 -0.75 4.13 3.75 1m4pA12 VAL 26 HB -0.01 -0.03 0.01 -0.04 2.12 2.06 1m4pA12 VAL 26 HG13 -0.02 -0.01 0.06 -0.04 0.97 0.95 1m4pA12 VAL 26 HG23 -0.01 -0.05 0.01 -0.04 0.95 0.86 1m4pA12 ASN 27 H -0.01 0.33 -0.53 -0.55 8.53 7.77 1m4pA12 ASN 27 HA -0.01 0.05 0.31 -0.75 4.76 4.36 1m4pA12 ASN 27 HB2 -0.01 0.12 0.26 -0.04 2.88 3.21 1m4pA12 ASN 27 HB3 -0.01 -0.11 -0.01 -0.04 2.79 2.62 1m4pA12 ASN 27 HD21 -0.02 -0.11 0.02 -0.04 7.03 6.88 1m4pA12 ASN 27 HD22 -0.02 -0.04 -0.01 -0.04 7.74 7.63 1m4pA12 VAL 28 H 0.03 0.45 -0.28 -0.55 8.24 7.89 1m4pA12 VAL 28 HA 0.13 0.02 0.43 -0.75 4.13 3.96 1m4pA12 VAL 28 HB 0.06 0.21 0.23 -0.04 2.12 2.58 1m4pA12 VAL 28 HG13 0.16 -0.02 -0.11 -0.04 0.97 0.96 1m4pA12 VAL 28 HG23 0.06 0.04 0.03 -0.04 0.95 1.04 1m4pA12 ILE 29 H 0.06 0.50 0.03 -0.55 8.25 8.30 1m4pA12 ILE 29 HA 0.11 -0.30 0.45 -0.75 4.18 3.69 1m4pA12 ILE 29 HB 0.03 0.06 0.04 -0.04 1.89 1.98 1m4pA12 ILE 29 HG12 0.02 0.21 0.14 -0.04 1.49 1.82 1m4pA12 ILE 29 HG13 0.02 0.27 0.03 -0.04 1.21 1.49 1m4pA12 ILE 29 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.79 1m4pA12 ILE 29 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.78 1m4pA12 THR 30 H 0.02 0.40 -0.75 -0.55 8.28 7.40 1m4pA12 THR 30 HA 0.00 0.02 0.46 -0.75 4.39 4.11 1m4pA12 THR 30 HB -0.01 -0.02 0.18 -0.04 4.32 4.44 1m4pA12 THR 30 HG23 -0.02 -0.04 -0.03 -0.04 1.22 1.10 1m4pA12 LEU 31 H -0.01 0.48 -0.21 -0.55 8.37 8.08 1m4pA12 LEU 31 HA -0.13 0.11 0.79 -0.75 4.35 4.36 1m4pA12 LEU 31 HB2 -0.13 0.07 0.13 -0.04 1.64 1.66 1m4pA12 LEU 31 HB3 -0.41 -0.06 0.20 -0.04 1.64 1.33 1m4pA12 LEU 31 HG -0.35 0.04 0.02 -0.04 1.64 1.31 1m4pA12 LEU 31 HD13 -0.11 -0.02 0.01 -0.04 0.93 0.77 1m4pA12 LEU 31 HD23 -0.48 -0.04 -0.04 -0.04 0.89 0.29 1m4pA12 TYR 32 H 0.09 0.45 0.19 -0.55 8.29 8.48 1m4pA12 TYR 32 HA 0.01 0.21 0.79 -0.75 4.56 4.83 1m4pA12 TYR 32 HB2 0.01 -0.23 0.16 -0.04 3.06 2.96 1m4pA12 TYR 32 HB3 0.02 0.01 0.03 -0.04 2.98 3.00 1m4pA12 TYR 32 HD2 0.02 0.04 0.00 -0.04 7.15 7.17 1m4pA12 TYR 32 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.80 1m4pA12 LYS 33 H 0.16 -0.13 0.24 -0.55 8.42 8.14 1m4pA12 LYS 33 HA 0.06 -0.02 0.46 -0.75 4.32 4.06 1m4pA12 LYS 33 HB2 0.03 0.08 -0.31 -0.04 1.87 1.63 1m4pA12 LYS 33 HB3 0.04 0.15 0.31 -0.04 1.79 2.26 1m4pA12 LYS 33 HG2 0.02 -0.05 0.13 -0.04 1.46 1.52 1m4pA12 LYS 33 HG3 0.03 -0.08 0.16 -0.04 1.46 1.53 1m4pA12 LYS 33 HD2 0.01 -0.12 0.02 -0.04 1.69 1.55 1m4pA12 LYS 33 HD3 0.01 0.10 -0.01 -0.04 1.68 1.75 1m4pA12 LYS 33 HE2 0.01 0.09 -0.03 -0.04 2.99 3.02 1m4pA12 LYS 33 HE3 0.01 -0.09 0.01 -0.04 2.99 2.88 1m4pA12 ASP 34 H 0.12 -0.19 -0.09 -0.55 8.40 7.69 1m4pA12 ASP 34 HA 0.04 0.28 0.93 -0.75 4.63 5.13 1m4pA12 ASP 34 HB2 0.03 -0.15 -0.11 -0.04 2.71 2.43 1m4pA12 ASP 34 HB3 0.03 0.35 0.00 -0.04 2.70 3.04 1m4pA12 LEU 35 H 0.05 -0.20 0.03 -0.55 8.37 7.69 1m4pA12 LEU 35 HA -0.01 0.09 0.31 -0.75 4.35 3.99 1m4pA12 LEU 35 HB2 0.02 -0.10 0.00 -0.04 1.64 1.52 1m4pA12 LEU 35 HB3 0.00 -0.02 -0.04 -0.04 1.64 1.53 1m4pA12 LEU 35 HG -0.04 -0.01 -0.11 -0.04 1.64 1.43 1m4pA12 LEU 35 HD13 -0.02 0.02 -0.28 -0.04 0.93 0.60 1m4pA12 LEU 35 HD23 -0.14 0.01 -0.21 -0.04 0.89 0.51 1m4pA12 LYS 36 H -0.01 -0.01 0.03 -0.55 8.42 7.88 1m4pA12 LYS 36 HA -0.00 0.08 0.62 -0.75 4.32 4.26 1m4pA12 LYS 36 HB2 -0.00 0.02 -0.17 -0.04 1.87 1.68 1m4pA12 LYS 36 HB3 -0.01 -0.02 0.10 -0.04 1.79 1.81 1m4pA12 LYS 36 HG2 -0.01 -0.06 -0.01 -0.04 1.46 1.34 1m4pA12 LYS 36 HG3 -0.01 -0.05 0.12 -0.04 1.46 1.49 1m4pA12 LYS 36 HD2 0.00 0.03 0.06 -0.04 1.69 1.74 1m4pA12 LYS 36 HD3 0.00 0.06 -0.05 -0.04 1.68 1.65 1m4pA12 LYS 36 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1m4pA12 LYS 36 HE3 -0.00 -0.06 0.01 -0.04 2.99 2.89 1m4pA12 PRO 37 HA -0.03 0.11 0.75 -0.51 4.44 4.75 1m4pA12 PRO 37 HB2 -0.04 0.03 -0.00 -0.04 2.28 2.23 1m4pA12 PRO 37 HB3 -0.03 -0.03 0.05 -0.04 2.02 1.98 1m4pA12 PRO 37 HG2 -0.02 -0.03 0.07 -0.04 2.03 2.01 1m4pA12 PRO 37 HG3 -0.02 0.01 0.01 -0.04 2.03 1.99 1m4pA12 PRO 37 HD2 -0.01 0.12 0.19 -0.04 3.68 3.94 1m4pA12 PRO 37 HD3 -0.00 0.12 0.08 -0.04 3.65 3.80 1m4pA12 VAL 38 H -0.06 0.98 0.60 -0.55 8.24 9.22 1m4pA12 VAL 38 HA -0.04 0.12 0.94 -0.75 4.13 4.39 1m4pA12 VAL 38 HB -0.05 0.00 -0.07 -0.04 2.12 1.97 1m4pA12 VAL 38 HG13 -0.08 0.02 -0.20 -0.04 0.97 0.67 1m4pA12 VAL 38 HG23 -0.07 -0.02 -0.05 -0.04 0.95 0.77 1m4pA12 LEU 39 H -0.04 0.15 0.19 -0.55 8.37 8.13 1m4pA12 LEU 39 HA -0.04 0.14 1.07 -0.75 4.35 4.77 1m4pA12 LEU 39 HB2 -0.02 -0.06 -0.00 -0.04 1.64 1.51 1m4pA12 LEU 39 HB3 -0.01 -0.01 -0.00 -0.04 1.64 1.57 1m4pA12 LEU 39 HG 0.00 0.02 0.02 -0.04 1.64 1.64 1m4pA12 LEU 39 HD13 0.05 0.03 -0.04 -0.04 0.93 0.94 1m4pA12 LEU 39 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.75 1m4pA12 ASP 40 H 0.02 0.68 0.40 -0.55 8.40 8.94 1m4pA12 ASP 40 HA -0.00 0.09 0.78 -0.75 4.63 4.75 1m4pA12 ASP 40 HB2 -0.08 -0.04 -0.02 -0.04 2.71 2.53 1m4pA12 ASP 40 HB3 -0.31 0.01 -0.28 -0.04 2.70 2.08 1m4pA12 SER 41 H 0.12 0.20 0.15 -0.55 8.46 8.39 1m4pA12 SER 41 HA 0.18 0.39 1.24 -0.75 4.49 5.55 1m4pA12 SER 41 HB2 0.07 0.01 -0.05 -0.04 3.95 3.94 1m4pA12 SER 41 HB3 0.05 -0.02 0.14 -0.04 3.93 4.06 1m4pA12 TYR 42 H 0.24 0.51 0.32 -0.55 8.29 8.81 1m4pA12 TYR 42 HA -0.10 0.17 0.89 -0.75 4.56 4.77 1m4pA12 TYR 42 HB2 0.31 -0.02 -0.17 -0.04 3.06 3.14 1m4pA12 TYR 42 HB3 -0.68 0.03 -0.13 -0.04 2.98 2.16 1m4pA12 TYR 42 HD2 -0.28 0.11 -0.09 -0.04 7.15 6.85 1m4pA12 TYR 42 HE2 0.04 0.00 -0.01 -0.04 6.85 6.84 1m4pA12 VAL 43 H -0.62 0.17 0.07 -0.55 8.24 7.32 1m4pA12 VAL 43 HA -0.21 0.25 0.05 -0.75 4.13 3.46 1m4pA12 VAL 43 HB -0.13 -0.12 -0.53 -0.04 2.12 1.30 1m4pA12 VAL 43 HG13 -0.17 0.01 -0.19 -0.04 0.97 0.59 1m4pA12 VAL 43 HG23 -0.26 0.03 -0.11 -0.04 0.95 0.58 1m4pA12 PHE 44 H 0.02 0.27 0.05 -0.55 8.34 8.12 1m4pA12 PHE 44 HA 0.04 0.19 0.65 -0.75 4.62 4.75 1m4pA12 PHE 44 HB2 0.04 -0.02 0.07 -0.04 3.15 3.19 1m4pA12 PHE 44 HB3 0.01 -0.00 -0.03 -0.04 3.06 3.01 1m4pA12 PHE 44 HD2 0.07 -0.01 -0.06 -0.04 7.28 7.23 1m4pA12 PHE 44 HE2 0.03 -0.01 -0.11 -0.04 7.38 7.25 1m4pA12 PHE 44 HZ -0.26 -0.01 -0.13 -0.04 7.32 6.87 1m4pA12 ASN 45 H 0.20 0.33 0.18 -0.55 8.53 8.70 1m4pA12 ASN 45 HA 0.07 0.07 0.40 -0.75 4.76 4.55 1m4pA12 ASN 45 HB2 0.08 0.08 0.25 -0.04 2.88 3.25 1m4pA12 ASN 45 HB3 0.04 0.06 0.09 -0.04 2.79 2.95 1m4pA12 ASN 45 HD21 0.03 0.01 -0.00 -0.04 7.03 7.03 1m4pA12 ASN 45 HD22 0.02 0.02 0.02 -0.04 7.74 7.75 1m4pA12 ASP 46 H 0.05 0.20 0.36 -0.55 8.40 8.47 1m4pA12 ASP 46 HA 0.02 0.03 0.35 -0.75 4.63 4.28 1m4pA12 ASP 46 HB2 0.02 -0.06 -0.07 -0.04 2.71 2.55 1m4pA12 ASP 46 HB3 0.01 0.13 -0.06 -0.04 2.70 2.75 1m4pA12 GLY 47 H 0.04 0.17 -1.17 -0.55 8.43 6.92 1m4pA12 GLY 47 HA2 -0.04 -0.06 -0.00 -0.51 4.01 3.40 1m4pA12 GLY 47 HA3 -0.02 0.15 0.54 -0.51 4.01 4.17 1m4pA12 SER 48 H 0.02 -0.22 -0.24 -0.55 8.46 7.47 1m4pA12 SER 48 HA -0.01 0.20 1.00 -0.75 4.49 4.93 1m4pA12 SER 48 HB2 0.02 0.28 -0.05 -0.04 3.95 4.17 1m4pA12 SER 48 HB3 0.04 -0.13 0.17 -0.04 3.93 3.97 1m4pA12 SER 49 H -0.03 0.15 0.06 -0.55 8.46 8.09 1m4pA12 SER 49 HA -0.07 -0.01 -0.10 -0.75 4.49 3.55 1m4pA12 SER 49 HB2 -0.00 0.01 -0.06 -0.04 3.95 3.86 1m4pA12 SER 49 HB3 -0.02 0.01 0.04 -0.04 3.93 3.91 1m4pA12 ARG 50 H 0.07 0.18 0.23 -0.55 8.46 8.38 1m4pA12 ARG 50 HA 0.14 0.10 0.80 -0.75 4.34 4.63 1m4pA12 ARG 50 HB2 0.37 0.02 -0.08 -0.04 1.90 2.18 1m4pA12 ARG 50 HB3 0.52 -0.02 0.03 -0.04 1.80 2.29 1m4pA12 ARG 50 HG2 0.20 0.01 0.00 -0.04 1.67 1.83 1m4pA12 ARG 50 HG3 0.19 -0.01 0.08 -0.04 1.67 1.89 1m4pA12 ARG 50 HD2 0.39 -0.01 -0.13 -0.04 3.22 3.43 1m4pA12 ARG 50 HD3 0.14 0.04 -0.13 -0.04 3.22 3.23 1m4pA12 GLU 51 H 0.14 0.15 0.14 -0.55 8.60 8.49 1m4pA12 GLU 51 HA 0.15 0.14 0.77 -0.75 4.29 4.59 1m4pA12 GLU 51 HB2 0.11 -0.06 0.17 -0.04 2.09 2.27 1m4pA12 GLU 51 HB3 0.15 -0.01 0.18 -0.04 1.99 2.27 1m4pA12 GLU 51 HG2 0.08 0.25 0.05 -0.04 2.34 2.68 1m4pA12 GLU 51 HG3 0.09 -0.02 0.06 -0.04 2.34 2.43 1m4pA12 LEU 52 H 0.23 0.68 0.49 -0.55 8.37 9.23 1m4pA12 LEU 52 HA 0.34 0.10 0.99 -0.75 4.35 5.02 1m4pA12 LEU 52 HB2 0.48 -0.03 -0.10 -0.04 1.64 1.96 1m4pA12 LEU 52 HB3 0.57 0.03 -0.02 -0.04 1.64 2.17 1m4pA12 LEU 52 HG 0.22 0.03 -0.00 -0.04 1.64 1.85 1m4pA12 LEU 52 HD13 0.21 -0.03 -0.13 -0.04 0.93 0.95 1m4pA12 LEU 52 HD23 0.38 0.01 -0.04 -0.04 0.89 1.19 1m4pA12 MET 53 H 0.35 0.17 0.22 -0.55 8.47 8.66 1m4pA12 MET 53 HA 0.01 0.10 0.94 -0.75 4.52 4.82 1m4pA12 MET 53 HB2 -0.05 0.06 0.18 -0.04 2.15 2.30 1m4pA12 MET 53 HB3 -0.07 -0.01 0.10 -0.04 2.03 2.00 1m4pA12 MET 53 HG2 0.01 -0.03 0.02 -0.04 2.63 2.58 1m4pA12 MET 53 HG3 0.23 0.05 -0.00 -0.04 2.56 2.80 1m4pA12 MET 53 HE3 -0.09 -0.01 -0.05 -0.04 2.10 1.91 1m4pA12 ASN 54 H -0.06 0.76 0.45 -0.55 8.53 9.13 1m4pA12 ASN 54 HA -0.05 -0.05 0.57 -0.75 4.76 4.48 1m4pA12 ASN 54 HB2 -0.32 0.22 0.12 -0.04 2.88 2.86 1m4pA12 ASN 54 HB3 -0.55 0.00 -0.00 -0.04 2.79 2.20 1m4pA12 ASN 54 HD21 -0.36 0.05 -0.21 -0.04 7.03 6.46 1m4pA12 ASN 54 HD22 -0.24 0.01 -0.28 -0.04 7.74 7.19 1m4pA12 LEU 55 H -0.06 0.38 0.26 -0.55 8.37 8.41 1m4pA12 LEU 55 HA -0.04 0.21 1.12 -0.75 4.35 4.88 1m4pA12 LEU 55 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.62 1m4pA12 LEU 55 HB3 -0.01 -0.04 -0.04 -0.04 1.64 1.51 1m4pA12 LEU 55 HG -0.02 0.01 -0.25 -0.04 1.64 1.35 1m4pA12 LEU 55 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.81 1m4pA12 LEU 55 HD23 -0.01 -0.03 -0.15 -0.04 0.89 0.67 1m4pA12 THR 56 H -0.02 0.56 0.35 -0.55 8.28 8.62 1m4pA12 THR 56 HA -0.01 0.21 0.56 -0.75 4.39 4.40 1m4pA12 THR 56 HB -0.05 -0.01 -0.35 -0.04 4.32 3.88 1m4pA12 THR 56 HG23 -0.02 -0.00 -0.09 -0.04 1.22 1.07 1m4pA12 GLY 57 H 0.01 0.38 0.37 -0.55 8.43 8.65 1m4pA12 GLY 57 HA2 0.01 0.09 0.36 -0.51 4.01 3.95 1m4pA12 GLY 57 HA3 0.00 0.12 0.51 -0.51 4.01 4.13 1m4pA12 THR 58 H 0.01 0.44 0.10 -0.55 8.28 8.29 1m4pA12 THR 58 HA 0.03 0.40 0.87 -0.75 4.39 4.94 1m4pA12 THR 58 HB 0.03 -0.01 -0.16 -0.04 4.32 4.13 1m4pA12 THR 58 HG23 0.03 -0.02 -0.31 -0.04 1.22 0.87 1m4pA12 ILE 59 H 0.03 0.42 0.11 -0.55 8.25 8.26 1m4pA12 ILE 59 HA 0.01 0.12 0.66 -0.75 4.18 4.22 1m4pA12 ILE 59 HB -0.08 0.08 -0.01 -0.04 1.89 1.84 1m4pA12 ILE 59 HG12 0.03 0.09 0.01 -0.04 1.49 1.58 1m4pA12 ILE 59 HG13 0.04 0.03 -0.24 -0.04 1.21 1.01 1m4pA12 ILE 59 HG23 -0.14 -0.05 -0.19 -0.04 0.93 0.51 1m4pA12 ILE 59 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.66 1m4pA12 PRO 60 HA 0.07 0.41 0.66 -0.51 4.44 5.06 1m4pA12 PRO 60 HB2 0.07 -0.03 0.01 -0.04 2.28 2.29 1m4pA12 PRO 60 HB3 0.05 0.05 0.05 -0.04 2.02 2.13 1m4pA12 PRO 60 HG2 0.10 -0.00 0.12 -0.04 2.03 2.22 1m4pA12 PRO 60 HG3 0.08 0.05 0.09 -0.04 2.03 2.21 1m4pA12 PRO 60 HD2 0.06 0.03 0.17 -0.04 3.68 3.91 1m4pA12 PRO 60 HD3 0.06 0.13 0.24 -0.04 3.65 4.04 1m4pA12 VAL 61 H 0.11 0.43 0.07 -0.55 8.24 8.30 1m4pA12 VAL 61 HA 0.11 0.22 0.92 -0.75 4.13 4.63 1m4pA12 VAL 61 HB 0.12 -0.16 0.05 -0.04 2.12 2.09 1m4pA12 VAL 61 HG13 0.17 0.05 -0.03 -0.04 0.97 1.13 1m4pA12 VAL 61 HG23 0.13 0.01 -0.07 -0.04 0.95 0.97 1m4pA12 PRO 62 HA 0.15 0.07 0.60 -0.51 4.44 4.75 1m4pA12 PRO 62 HB2 0.08 -0.11 -0.04 -0.04 2.28 2.17 1m4pA12 PRO 62 HB3 0.09 0.00 -0.01 -0.04 2.02 2.06 1m4pA12 PRO 62 HG2 0.07 0.02 0.04 -0.04 2.03 2.12 1m4pA12 PRO 62 HG3 0.08 0.04 0.03 -0.04 2.03 2.13 1m4pA12 PRO 62 HD2 0.10 0.14 0.25 -0.04 3.68 4.12 1m4pA12 PRO 62 HD3 0.10 0.45 0.20 -0.04 3.65 4.35 1m4pA12 TYR 63 H 0.22 0.18 0.24 -0.55 8.29 8.37 1m4pA12 TYR 63 HA 0.01 0.40 0.91 -0.75 4.56 5.12 1m4pA12 TYR 63 HB2 0.04 0.24 0.23 -0.04 3.06 3.52 1m4pA12 TYR 63 HB3 0.01 -0.15 0.18 -0.04 2.98 2.98 1m4pA12 TYR 63 HD2 -0.03 0.03 -0.10 -0.04 7.15 7.01 1m4pA12 TYR 63 HE2 -0.08 -0.00 -0.09 -0.04 6.85 6.64 1m4pA12 ARG 64 H 0.09 0.10 -0.09 -0.55 8.46 8.00 1m4pA12 ARG 64 HA 0.03 0.02 0.27 -0.75 4.34 3.91 1m4pA12 ARG 64 HB2 -0.03 0.10 -0.40 -0.04 1.90 1.52 1m4pA12 ARG 64 HB3 0.01 0.04 0.25 -0.04 1.80 2.06 1m4pA12 ARG 64 HG2 0.00 -0.03 0.10 -0.04 1.67 1.70 1m4pA12 ARG 64 HG3 0.00 -0.04 0.07 -0.04 1.67 1.67 1m4pA12 ARG 64 HD2 -0.05 0.07 -0.06 -0.04 3.22 3.14 1m4pA12 ARG 64 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 1m4pA12 GLY 65 H 0.12 -0.16 -0.30 -0.55 8.43 7.54 1m4pA12 GLY 65 HA2 0.05 0.14 0.60 -0.51 4.01 4.29 1m4pA12 GLY 65 HA3 0.07 0.08 0.21 -0.51 4.01 3.86 1m4pA12 ASN 66 H 0.15 0.13 0.12 -0.55 8.53 8.39 1m4pA12 ASN 66 HA 0.08 0.27 1.01 -0.75 4.76 5.36 1m4pA12 ASN 66 HB2 0.16 0.02 0.00 -0.04 2.88 3.02 1m4pA12 ASN 66 HB3 0.13 0.05 -0.01 -0.04 2.79 2.93 1m4pA12 ASN 66 HD21 0.06 0.04 -0.04 -0.04 7.03 7.05 1m4pA12 ASN 66 HD22 0.05 0.00 -0.11 -0.04 7.74 7.65 1m4pA12 THR 67 H 0.07 0.22 0.08 -0.55 8.28 8.10 1m4pA12 THR 67 HA 0.14 0.26 0.86 -0.75 4.39 4.89 1m4pA12 THR 67 HB 0.05 0.02 0.11 -0.04 4.32 4.46 1m4pA12 THR 67 HG23 0.08 0.01 -0.31 -0.04 1.22 0.96 1m4pA12 TYR 68 H 0.24 0.53 0.13 -0.55 8.29 8.64 1m4pA12 TYR 68 HA -0.02 0.11 0.59 -0.75 4.56 4.48 1m4pA12 TYR 68 HB2 -0.09 0.15 0.11 -0.04 3.06 3.19 1m4pA12 TYR 68 HB3 -0.05 -0.02 0.08 -0.04 2.98 2.95 1m4pA12 TYR 68 HD2 -0.08 -0.02 -0.09 -0.04 7.15 6.92 1m4pA12 TYR 68 HE2 -0.07 -0.01 -0.03 -0.04 6.85 6.70 1m4pA12 ASN 69 H 0.16 0.18 0.12 -0.55 8.53 8.45 1m4pA12 ASN 69 HA 0.07 0.35 0.91 -0.75 4.76 5.34 1m4pA12 ASN 69 HB2 0.03 -0.04 0.01 -0.04 2.88 2.83 1m4pA12 ASN 69 HB3 0.02 0.08 -0.14 -0.04 2.79 2.71 1m4pA12 ASN 69 HD21 -0.04 -0.01 0.02 -0.04 7.03 6.96 1m4pA12 ASN 69 HD22 -0.11 0.00 -0.02 -0.04 7.74 7.57 1m4pA12 ILE 70 H 0.08 0.60 0.20 -0.55 8.25 8.58 1m4pA12 ILE 70 HA 0.07 0.18 0.99 -0.75 4.18 4.67 1m4pA12 ILE 70 HB 0.09 -0.00 0.03 -0.04 1.89 1.97 1m4pA12 ILE 70 HG12 -0.04 -0.00 0.00 -0.04 1.49 1.41 1m4pA12 ILE 70 HG13 0.02 0.02 0.10 -0.04 1.21 1.31 1m4pA12 ILE 70 HG23 0.23 0.04 -0.09 -0.04 0.93 1.06 1m4pA12 ILE 70 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.73 1m4pA12 PRO 71 HA 0.05 0.35 0.77 -0.51 4.44 5.11 1m4pA12 PRO 71 HB2 0.06 -0.10 0.11 -0.04 2.28 2.31 1m4pA12 PRO 71 HB3 0.04 -0.02 0.13 -0.04 2.02 2.13 1m4pA12 PRO 71 HG2 0.06 -0.15 -0.25 -0.04 2.03 1.64 1m4pA12 PRO 71 HG3 0.04 -0.02 0.12 -0.04 2.03 2.13 1m4pA12 PRO 71 HD2 0.06 0.05 0.20 -0.04 3.68 3.95 1m4pA12 PRO 71 HD3 0.05 0.20 0.28 -0.04 3.65 4.13 1m4pA12 ILE 72 H 0.05 0.41 0.47 -0.55 8.25 8.63 1m4pA12 ILE 72 HA 0.11 0.19 0.91 -0.75 4.18 4.64 1m4pA12 ILE 72 HB 0.02 -0.07 -0.02 -0.04 1.89 1.78 1m4pA12 ILE 72 HG12 0.14 0.25 -0.56 -0.04 1.49 1.28 1m4pA12 ILE 72 HG13 0.03 -0.06 -0.16 -0.04 1.21 0.97 1m4pA12 ILE 72 HG23 -0.00 -0.02 -0.14 -0.04 0.93 0.73 1m4pA12 ILE 72 HD13 -0.06 0.00 -0.01 -0.04 0.88 0.78 1m4pA12 CYS 73 H 0.08 0.50 0.17 -0.55 8.50 8.71 1m4pA12 CYS 73 HA 0.01 0.33 0.77 -0.75 4.58 4.95 1m4pA12 CYS 73 HB2 0.05 0.04 -0.32 -0.04 2.97 2.70 1m4pA12 CYS 73 HB3 0.14 0.00 -0.28 -0.04 2.97 2.80 1m4pA12 LEU 74 H -0.00 0.40 0.31 -0.55 8.37 8.53 1m4pA12 LEU 74 HA 0.14 0.12 0.99 -0.75 4.35 4.84 1m4pA12 LEU 74 HB2 0.06 0.21 0.34 -0.04 1.64 2.21 1m4pA12 LEU 74 HB3 0.03 -0.02 0.06 -0.04 1.64 1.67 1m4pA12 LEU 74 HG 0.03 -0.06 -0.11 -0.04 1.64 1.46 1m4pA12 LEU 74 HD13 0.04 0.01 -0.00 -0.04 0.93 0.93 1m4pA12 LEU 74 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.78 1m4pA12 TRP 75 H 0.33 0.48 0.29 -0.55 7.97 8.52 1m4pA12 TRP 75 HA 0.07 0.23 0.92 -0.75 4.62 5.08 1m4pA12 TRP 75 HB2 -0.01 -0.02 0.06 -0.04 3.23 3.21 1m4pA12 TRP 75 HB3 0.04 0.00 -0.00 -0.04 3.23 3.23 1m4pA12 TRP 75 HD1 0.11 -0.02 -0.18 -0.04 7.22 7.08 1m4pA12 TRP 75 HE1 0.46 0.03 -0.16 -0.04 10.20 10.50 1m4pA12 TRP 75 HE3 0.09 0.01 -0.09 -0.04 7.59 7.56 1m4pA12 TRP 75 HZ2 -0.07 0.01 -0.11 -0.04 7.44 7.22 1m4pA12 TRP 75 HZ3 0.16 -0.01 -0.16 -0.04 7.13 7.08 1m4pA12 TRP 75 HH2 -0.05 -0.03 -0.16 -0.04 7.19 6.92 1m4pA12 LEU 76 H 0.27 0.58 0.17 -0.55 8.37 8.84 1m4pA12 LEU 76 HA 0.17 0.07 0.98 -0.75 4.35 4.82 1m4pA12 LEU 76 HB2 0.11 -0.04 -0.19 -0.04 1.64 1.48 1m4pA12 LEU 76 HB3 0.23 0.04 0.03 -0.04 1.64 1.89 1m4pA12 LEU 76 HG 0.11 -0.03 -0.01 -0.04 1.64 1.68 1m4pA12 LEU 76 HD13 0.07 0.04 -0.05 -0.04 0.93 0.95 1m4pA12 LEU 76 HD23 0.04 -0.02 -0.08 -0.04 0.89 0.79 1m4pA12 LEU 77 H 0.15 0.07 0.06 -0.55 8.37 8.11 1m4pA12 LEU 77 HA 0.03 0.15 0.30 -0.75 4.35 4.07 1m4pA12 LEU 77 HB2 0.13 -0.02 0.03 -0.04 1.64 1.73 1m4pA12 LEU 77 HB3 0.03 -0.26 0.10 -0.04 1.64 1.47 1m4pA12 LEU 77 HG -0.01 0.02 -0.04 -0.04 1.64 1.57 1m4pA12 LEU 77 HD13 -0.08 0.01 -0.20 -0.04 0.93 0.62 1m4pA12 LEU 77 HD23 -0.12 0.01 -0.01 -0.04 0.89 0.73 1m4pA12 ASP 78 H -0.14 0.12 0.08 -0.55 8.40 7.90 1m4pA12 ASP 78 HA -0.79 0.19 0.71 -0.75 4.63 3.99 1m4pA12 ASP 78 HB2 -0.51 -0.06 0.25 -0.04 2.71 2.36 1m4pA12 ASP 78 HB3 -2.15 0.07 0.09 -0.04 2.70 0.67 1m4pA12 THR 79 H 0.05 -0.02 -0.09 -0.55 8.28 7.67 1m4pA12 THR 79 HA 0.16 0.22 0.93 -0.75 4.39 4.95 1m4pA12 THR 79 HB 0.03 -0.16 0.10 -0.04 4.32 4.25 1m4pA12 THR 79 HG23 0.11 0.05 -0.06 -0.04 1.22 1.28 1m4pA12 TYR 80 H 0.18 0.04 -0.05 -0.55 8.29 7.91 1m4pA12 TYR 80 HA 0.08 -0.20 0.07 -0.75 4.56 3.75 1m4pA12 TYR 80 HB2 0.01 -0.09 -0.72 -0.04 3.06 2.21 1m4pA12 TYR 80 HB3 -0.17 0.17 -0.01 -0.04 2.98 2.93 1m4pA12 TYR 80 HD2 -0.05 0.05 -0.04 -0.04 7.15 7.06 1m4pA12 TYR 80 HE2 -0.05 0.10 0.06 -0.04 6.85 6.91 1m4pA12 PRO 81 HA -0.72 -0.08 0.39 -0.51 4.44 3.53 1m4pA12 PRO 81 HB2 -0.30 0.07 -0.02 -0.04 2.28 1.99 1m4pA12 PRO 81 HB3 -0.13 0.03 0.09 -0.04 2.02 1.97 1m4pA12 PRO 81 HG2 -0.17 0.08 0.07 -0.04 2.03 1.97 1m4pA12 PRO 81 HG3 -0.09 0.04 0.08 -0.04 2.03 2.03 1m4pA12 PRO 81 HD2 -0.05 0.11 0.22 -0.04 3.68 3.92 1m4pA12 PRO 81 HD3 -0.06 0.14 0.29 -0.04 3.65 3.98 1m4pA12 TYR 82 H -0.94 0.01 0.14 -0.55 8.29 6.95 1m4pA12 TYR 82 HA -0.24 0.14 0.34 -0.75 4.56 4.04 1m4pA12 TYR 82 HB2 -0.21 -0.27 -0.65 -0.04 3.06 1.89 1m4pA12 TYR 82 HB3 -0.17 0.07 -0.13 -0.04 2.98 2.71 1m4pA12 TYR 82 HD2 -0.10 -0.02 0.04 -0.04 7.15 7.02 1m4pA12 TYR 82 HE2 -0.06 -0.01 0.01 -0.04 6.85 6.75 1m4pA12 ASN 83 H -0.85 -0.12 0.10 -0.55 8.53 7.11 1m4pA12 ASN 83 HA 0.04 -0.02 0.39 -0.75 4.76 4.42 1m4pA12 ASN 83 HB2 -0.22 -0.12 -0.31 -0.04 2.88 2.19 1m4pA12 ASN 83 HB3 -0.11 0.22 0.11 -0.04 2.79 2.97 1m4pA12 ASN 83 HD21 0.15 -0.12 -0.02 -0.04 7.03 6.99 1m4pA12 ASN 83 HD22 0.06 -0.02 -0.08 -0.04 7.74 7.66 1m4pA12 PRO 84 HA -0.02 0.16 0.52 -0.51 4.44 4.59 1m4pA12 PRO 84 HB2 0.08 0.14 0.02 -0.04 2.28 2.48 1m4pA12 PRO 84 HB3 0.09 -0.15 0.01 -0.04 2.02 1.92 1m4pA12 PRO 84 HG2 0.10 0.26 0.27 -0.04 2.03 2.63 1m4pA12 PRO 84 HG3 0.15 -0.22 0.26 -0.04 2.03 2.18 1m4pA12 PRO 84 HD2 0.11 0.14 0.20 -0.04 3.68 4.09 1m4pA12 PRO 84 HD3 0.30 -0.03 0.21 -0.04 3.65 4.09 1m4pA12 PRO 85 HA -0.11 0.09 0.42 -0.51 4.44 4.33 1m4pA12 PRO 85 HB2 -0.11 0.00 0.21 -0.04 2.28 2.35 1m4pA12 PRO 85 HB3 -0.09 0.06 0.06 -0.04 2.02 2.01 1m4pA12 PRO 85 HG2 -0.13 -0.01 0.06 -0.04 2.03 1.90 1m4pA12 PRO 85 HG3 -0.10 0.09 0.08 -0.04 2.03 2.06 1m4pA12 PRO 85 HD2 -0.11 -0.01 0.11 -0.04 3.68 3.63 1m4pA12 PRO 85 HD3 -0.08 0.43 0.36 -0.04 3.65 4.31 1m4pA12 ILE 86 H -0.09 0.69 -0.50 -0.55 8.25 7.81 1m4pA12 ILE 86 HA -0.34 0.15 0.74 -0.75 4.18 3.98 1m4pA12 ILE 86 HB -0.06 -0.10 0.01 -0.04 1.89 1.69 1m4pA12 ILE 86 HG12 -0.18 -0.17 -0.92 -0.04 1.49 0.18 1m4pA12 ILE 86 HG13 -0.35 -0.04 -0.19 -0.04 1.21 0.60 1m4pA12 ILE 86 HG23 -0.56 0.01 -0.12 -0.04 0.93 0.22 1m4pA12 ILE 86 HD13 -0.19 0.00 0.04 -0.04 0.88 0.70 1m4pA12 CYS 87 H -0.47 0.28 0.15 -0.55 8.50 7.92 1m4pA12 CYS 87 HA -0.13 0.12 1.13 -0.75 4.58 4.95 1m4pA12 CYS 87 HB2 0.01 0.06 0.03 -0.04 2.97 3.03 1m4pA12 CYS 87 HB3 0.03 0.02 0.03 -0.04 2.97 3.01 1m4pA12 PHE 88 H 0.07 0.46 0.44 -0.55 8.34 8.76 1m4pA12 PHE 88 HA 0.14 0.06 1.06 -0.75 4.62 5.12 1m4pA12 PHE 88 HB2 0.16 0.18 0.06 -0.04 3.15 3.51 1m4pA12 PHE 88 HB3 0.14 0.07 0.14 -0.04 3.06 3.37 1m4pA12 PHE 88 HD2 0.34 0.00 -0.03 -0.04 7.28 7.55 1m4pA12 PHE 88 HE2 0.08 -0.03 -0.06 -0.04 7.38 7.32 1m4pA12 PHE 88 HZ -0.05 -0.01 -0.04 -0.04 7.32 7.18 1m4pA12 VAL 89 H 0.30 0.44 0.37 -0.55 8.24 8.79 1m4pA12 VAL 89 HA 0.21 0.08 0.96 -0.75 4.13 4.61 1m4pA12 VAL 89 HB 0.40 -0.00 -0.02 -0.04 2.12 2.45 1m4pA12 VAL 89 HG13 0.17 -0.07 0.08 -0.04 0.97 1.12 1m4pA12 VAL 89 HG23 0.25 0.05 -0.01 -0.04 0.95 1.20 1m4pA12 LYS 90 H 0.13 0.23 -0.23 -0.55 8.42 7.99 1m4pA12 LYS 90 HA 0.06 0.24 0.87 -0.75 4.32 4.74 1m4pA12 LYS 90 HB2 0.06 -0.06 -0.10 -0.04 1.87 1.73 1m4pA12 LYS 90 HB3 0.04 -0.01 0.10 -0.04 1.79 1.87 1m4pA12 LYS 90 HG2 0.07 0.08 -0.37 -0.04 1.46 1.20 1m4pA12 LYS 90 HG3 0.03 0.00 -0.10 -0.04 1.46 1.34 1m4pA12 LYS 90 HD2 0.02 -0.05 -0.03 -0.04 1.69 1.58 1m4pA12 LYS 90 HD3 0.03 0.09 0.02 -0.04 1.68 1.78 1m4pA12 LYS 90 HE2 0.00 -0.03 -0.07 -0.04 2.99 2.86 1m4pA12 LYS 90 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 1m4pA12 PRO 91 HA 0.02 0.09 0.53 -0.51 4.44 4.57 1m4pA12 PRO 91 HB2 -0.01 0.11 -0.05 -0.04 2.28 2.30 1m4pA12 PRO 91 HB3 -0.00 0.03 0.02 -0.04 2.02 2.03 1m4pA12 PRO 91 HG2 0.02 0.04 -0.06 -0.04 2.03 1.99 1m4pA12 PRO 91 HG3 0.04 -0.03 -0.04 -0.04 2.03 1.97 1m4pA12 PRO 91 HD2 0.05 0.16 0.01 -0.04 3.68 3.85 1m4pA12 PRO 91 HD3 0.09 0.04 -0.62 -0.04 3.65 3.12 1m4pA12 THR 92 H -0.01 0.06 0.13 -0.55 8.28 7.91 1m4pA12 THR 92 HA -0.00 0.27 0.81 -0.75 4.39 4.71 1m4pA12 THR 92 HB -0.00 -0.09 0.19 -0.04 4.32 4.37 1m4pA12 THR 92 HG23 0.01 0.04 -0.02 -0.04 1.22 1.20 1m4pA12 SER 93 H -0.01 0.12 0.18 -0.55 8.46 8.21 1m4pA12 SER 93 HA -0.02 0.22 0.62 -0.75 4.49 4.55 1m4pA12 SER 93 HB2 -0.01 0.00 0.11 -0.04 3.95 4.02 1m4pA12 SER 93 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.94 1m4pA12 SER 94 H -0.01 -0.01 0.07 -0.55 8.46 7.96 1m4pA12 SER 94 HA -0.02 0.17 0.53 -0.75 4.49 4.41 1m4pA12 SER 94 HB2 -0.01 -0.06 0.13 -0.04 3.95 3.97 1m4pA12 SER 94 HB3 -0.01 0.01 0.01 -0.04 3.93 3.90 1m4pA12 MET 95 H -0.04 -0.11 -0.87 -0.55 8.47 6.91 1m4pA12 MET 95 HA -0.08 0.09 0.48 -0.75 4.52 4.26 1m4pA12 MET 95 HB2 -0.04 -0.19 -0.02 -0.04 2.15 1.87 1m4pA12 MET 95 HB3 -0.08 0.04 -0.05 -0.04 2.03 1.90 1m4pA12 MET 95 HG2 -0.08 0.24 0.02 -0.04 2.63 2.77 1m4pA12 MET 95 HG3 -0.03 -0.05 0.01 -0.04 2.56 2.45 1m4pA12 MET 95 HE3 0.02 0.03 0.08 -0.04 2.10 2.19 1m4pA12 THR 96 H -0.21 0.23 -0.18 -0.55 8.28 7.57 1m4pA12 THR 96 HA -0.16 0.05 0.59 -0.75 4.39 4.12 1m4pA12 THR 96 HB -0.69 0.26 0.04 -0.04 4.32 3.89 1m4pA12 THR 96 HG23 -0.23 -0.02 -0.06 -0.04 1.22 0.87 1m4pA12 ILE 97 H -0.10 0.11 0.04 -0.55 8.25 7.75 1m4pA12 ILE 97 HA -0.08 0.13 0.53 -0.75 4.18 4.01 1m4pA12 ILE 97 HB -0.03 0.01 0.07 -0.04 1.89 1.90 1m4pA12 ILE 97 HG12 0.01 0.07 -0.01 -0.04 1.49 1.51 1m4pA12 ILE 97 HG13 -0.01 0.08 0.03 -0.04 1.21 1.27 1m4pA12 ILE 97 HG23 -0.01 -0.02 -0.15 -0.04 0.93 0.70 1m4pA12 ILE 97 HD13 0.03 -0.06 -0.02 -0.04 0.88 0.79 1m4pA12 LYS 98 H -0.02 0.33 0.10 -0.55 8.42 8.28 1m4pA12 LYS 98 HA 0.04 0.12 0.93 -0.75 4.32 4.66 1m4pA12 LYS 98 HB2 0.16 0.00 0.02 -0.04 1.87 2.00 1m4pA12 LYS 98 HB3 0.18 0.02 -0.12 -0.04 1.79 1.84 1m4pA12 LYS 98 HG2 0.16 0.04 -0.08 -0.04 1.46 1.54 1m4pA12 LYS 98 HG3 0.04 -0.01 0.15 -0.04 1.46 1.61 1m4pA12 LYS 98 HD2 0.06 -0.00 0.00 -0.04 1.69 1.71 1m4pA12 LYS 98 HD3 0.07 0.06 -0.17 -0.04 1.68 1.60 1m4pA12 LYS 98 HE2 0.12 0.00 0.02 -0.04 2.99 3.09 1m4pA12 LYS 98 HE3 0.05 -0.07 -0.03 -0.04 2.99 2.89 1m4pA12 THR 99 H 0.02 0.13 -0.02 -0.55 8.28 7.85 1m4pA12 THR 99 HA 0.02 -0.14 0.16 -0.75 4.39 3.67 1m4pA12 THR 99 HB -0.02 0.11 0.09 -0.04 4.32 4.46 1m4pA12 THR 99 HG23 -0.00 -0.06 -0.03 -0.04 1.22 1.08 1m4pA12 GLY 100 H -0.00 0.48 0.16 -0.55 8.43 8.52 1m4pA12 GLY 100 HA2 0.02 -0.01 0.45 -0.51 4.01 3.96 1m4pA12 GLY 100 HA3 0.03 0.17 0.68 -0.51 4.01 4.38 1m4pA12 LYS 101 H 0.08 0.13 0.12 -0.55 8.42 8.19 1m4pA12 LYS 101 HA 0.11 -0.00 0.42 -0.75 4.32 4.10 1m4pA12 LYS 101 HB2 0.10 0.34 0.21 -0.04 1.87 2.48 1m4pA12 LYS 101 HB3 0.08 -0.01 0.04 -0.04 1.79 1.86 1m4pA12 LYS 101 HG2 0.05 -0.06 -0.02 -0.04 1.46 1.38 1m4pA12 LYS 101 HG3 0.05 -0.06 -0.44 -0.04 1.46 0.97 1m4pA12 LYS 101 HD2 0.03 0.03 -0.10 -0.04 1.69 1.61 1m4pA12 LYS 101 HD3 0.04 0.10 -0.09 -0.04 1.68 1.69 1m4pA12 LYS 101 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.94 1m4pA12 LYS 101 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.90 1m4pA12 HIS 102 H 0.18 0.64 -0.54 -0.55 8.41 8.14 1m4pA12 HIS 102 HA 0.18 -0.06 0.26 -0.75 4.63 4.27 1m4pA12 HIS 102 HB2 0.13 0.07 -0.42 -0.04 3.26 3.00 1m4pA12 HIS 102 HB3 0.23 0.02 0.12 -0.04 3.20 3.52 1m4pA12 HIS 102 HD2 0.09 0.24 0.18 -0.04 6.97 7.44 1m4pA12 HIS 102 HE1 -0.18 -0.07 -0.01 -0.04 7.75 7.46 1m4pA12 VAL 103 H 0.10 0.13 0.06 -0.55 8.24 7.97 1m4pA12 VAL 103 HA 0.12 0.38 0.69 -0.75 4.13 4.56 1m4pA12 VAL 103 HB 0.06 -0.17 -0.08 -0.04 2.12 1.88 1m4pA12 VAL 103 HG13 0.19 0.07 -0.03 -0.04 0.97 1.16 1m4pA12 VAL 103 HG23 0.10 0.00 -0.11 -0.04 0.95 0.90 1m4pA12 ASP 104 H 0.01 0.04 0.17 -0.55 8.40 8.07 1m4pA12 ASP 104 HA -0.18 0.23 1.09 -0.75 4.63 5.02 1m4pA12 ASP 104 HB2 -0.23 0.04 -0.02 -0.04 2.71 2.46 1m4pA12 ASP 104 HB3 -0.07 -0.10 0.11 -0.04 2.70 2.60 1m4pA12 ALA 105 H 0.00 -0.09 0.22 -0.55 8.40 7.99 1m4pA12 ALA 105 HA 0.00 0.07 0.31 -0.75 4.34 3.97 1m4pA12 ALA 105 HB3 -0.01 0.04 0.08 -0.04 1.41 1.47 1m4pA12 ASN 106 H 0.05 -0.15 0.29 -0.55 8.53 8.17 1m4pA12 ASN 106 HA 0.02 0.29 0.73 -0.75 4.76 5.04 1m4pA12 ASN 106 HB2 0.05 -0.10 -0.08 -0.04 2.88 2.70 1m4pA12 ASN 106 HB3 0.05 0.04 0.13 -0.04 2.79 2.97 1m4pA12 ASN 106 HD21 0.01 0.01 -0.17 -0.04 7.03 6.83 1m4pA12 ASN 106 HD22 0.00 -0.00 0.03 -0.04 7.74 7.73 1m4pA12 GLY 107 H 0.07 -0.02 0.16 -0.55 8.43 8.09 1m4pA12 GLY 107 HA2 0.12 0.08 0.32 -0.51 4.01 4.03 1m4pA12 GLY 107 HA3 0.11 0.18 0.42 -0.51 4.01 4.21 1m4pA12 LYS 108 H 0.18 -0.27 -0.34 -0.55 8.42 7.44 1m4pA12 LYS 108 HA 0.45 0.23 1.02 -0.75 4.32 5.27 1m4pA12 LYS 108 HB2 0.50 0.17 0.14 -0.04 1.87 2.65 1m4pA12 LYS 108 HB3 0.46 0.07 0.01 -0.04 1.79 2.28 1m4pA12 LYS 108 HG2 0.17 -0.32 0.02 -0.04 1.46 1.29 1m4pA12 LYS 108 HG3 0.23 0.04 -0.27 -0.04 1.46 1.42 1m4pA12 LYS 108 HD2 0.34 0.09 -0.02 -0.04 1.69 2.07 1m4pA12 LYS 108 HD3 0.17 -0.03 -0.03 -0.04 1.68 1.75 1m4pA12 LYS 108 HE2 0.18 -0.01 -0.05 -0.04 2.99 3.07 1m4pA12 LYS 108 HE3 0.21 -0.13 -0.12 -0.04 2.99 2.92 1m4pA12 ILE 109 H 0.16 0.41 0.21 -0.55 8.25 8.48 1m4pA12 ILE 109 HA 0.20 0.37 0.70 -0.75 4.18 4.70 1m4pA12 ILE 109 HB 0.11 -0.06 0.10 -0.04 1.89 2.00 1m4pA12 ILE 109 HG12 0.01 0.06 -0.02 -0.04 1.49 1.49 1m4pA12 ILE 109 HG13 0.19 -0.02 -0.17 -0.04 1.21 1.17 1m4pA12 ILE 109 HG23 0.13 -0.03 -0.02 -0.04 0.93 0.97 1m4pA12 ILE 109 HD13 -0.20 -0.02 -0.13 -0.04 0.88 0.49 1m4pA12 TYR 110 H 0.03 0.19 -0.11 -0.55 8.29 7.85 1m4pA12 TYR 110 HA -0.03 0.22 0.75 -0.75 4.56 4.75 1m4pA12 TYR 110 HB2 -0.01 -0.04 -0.27 -0.04 3.06 2.70 1m4pA12 TYR 110 HB3 -0.11 0.01 -0.05 -0.04 2.98 2.79 1m4pA12 TYR 110 HD2 0.01 0.05 -0.08 -0.04 7.15 7.09 1m4pA12 TYR 110 HE2 0.02 0.02 -0.03 -0.04 6.85 6.82 1m4pA12 LEU 111 H -0.37 0.06 0.05 -0.55 8.37 7.56 1m4pA12 LEU 111 HA -0.10 0.07 0.36 -0.75 4.35 3.92 1m4pA12 LEU 111 HB2 -0.56 0.19 -0.30 -0.04 1.64 0.93 1m4pA12 LEU 111 HB3 0.13 -0.08 0.12 -0.04 1.64 1.77 1m4pA12 LEU 111 HG 0.34 0.12 0.02 -0.04 1.64 2.07 1m4pA12 LEU 111 HD13 0.09 -0.00 0.06 -0.04 0.93 1.04 1m4pA12 LEU 111 HD23 0.12 -0.02 -0.13 -0.04 0.89 0.82 1m4pA12 PRO 112 HA -0.01 0.08 0.38 -0.51 4.44 4.38 1m4pA12 PRO 112 HB2 -0.07 0.14 -0.18 -0.04 2.28 2.12 1m4pA12 PRO 112 HB3 -0.05 0.07 0.03 -0.04 2.02 2.03 1m4pA12 PRO 112 HG2 0.01 0.06 -0.04 -0.04 2.03 2.02 1m4pA12 PRO 112 HG3 -0.02 0.05 0.03 -0.04 2.03 2.05 1m4pA12 PRO 112 HD2 0.07 0.13 0.14 -0.04 3.68 3.98 1m4pA12 PRO 112 HD3 -0.02 0.09 0.17 -0.04 3.65 3.85 1m4pA12 TYR 113 H 0.18 0.11 -0.76 -0.55 8.29 7.27 1m4pA12 TYR 113 HA 0.11 0.00 0.23 -0.75 4.56 4.14 1m4pA12 TYR 113 HB2 0.29 0.02 0.03 -0.04 3.06 3.37 1m4pA12 TYR 113 HB3 0.06 0.21 -0.02 -0.04 2.98 3.19 1m4pA12 TYR 113 HD2 0.10 0.02 -0.05 -0.04 7.15 7.18 1m4pA12 TYR 113 HE2 0.05 -0.03 -0.06 -0.04 6.85 6.77 1m4pA12 LEU 114 H -0.06 0.19 -0.48 -0.55 8.37 7.47 1m4pA12 LEU 114 HA -0.47 0.04 0.51 -0.75 4.35 3.68 1m4pA12 LEU 114 HB2 -0.13 0.06 0.01 -0.04 1.64 1.55 1m4pA12 LEU 114 HB3 -0.11 0.04 -0.08 -0.04 1.64 1.45 1m4pA12 LEU 114 HG -0.15 -0.04 -0.09 -0.04 1.64 1.31 1m4pA12 LEU 114 HD13 -0.19 0.04 -0.12 -0.04 0.93 0.62 1m4pA12 LEU 114 HD23 -0.49 0.01 -0.12 -0.04 0.89 0.24 1m4pA12 HIS 115 H 0.03 -0.00 -0.15 -0.55 8.41 7.74 1m4pA12 HIS 115 HA -0.04 0.15 0.63 -0.75 4.63 4.62 1m4pA12 HIS 115 HB2 -0.06 -0.02 0.04 -0.04 3.26 3.18 1m4pA12 HIS 115 HB3 -0.06 -0.06 0.14 -0.04 3.20 3.17 1m4pA12 HIS 115 HD2 -0.04 -0.05 0.05 -0.04 6.97 6.88 1m4pA12 HIS 115 HE1 -0.02 0.00 -0.02 -0.04 7.75 7.67 1m4pA12 GLU 116 H 0.01 0.15 -0.86 -0.55 8.60 7.36 1m4pA12 GLU 116 HA -0.14 0.17 0.88 -0.75 4.29 4.45 1m4pA12 GLU 116 HB2 0.02 -0.09 -0.57 -0.04 2.09 1.40 1m4pA12 GLU 116 HB3 0.11 0.00 -0.06 -0.04 1.99 2.00 1m4pA12 GLU 116 HG2 -0.01 0.04 -0.24 -0.04 2.34 2.09 1m4pA12 GLU 116 HG3 -0.00 -0.05 -0.12 -0.04 2.34 2.13 1m4pA12 TRP 117 H 0.24 0.22 0.05 -0.55 7.97 7.92 1m4pA12 TRP 117 HA 0.03 0.10 0.42 -0.75 4.62 4.41 1m4pA12 TRP 117 HB2 0.04 0.05 0.16 -0.04 3.23 3.44 1m4pA12 TRP 117 HB3 0.01 -0.14 0.26 -0.04 3.23 3.31 1m4pA12 TRP 117 HD1 0.26 0.06 -0.16 -0.04 7.22 7.33 1m4pA12 TRP 117 HE1 -0.19 -0.01 0.00 -0.04 10.20 9.96 1m4pA12 TRP 117 HE3 0.07 0.05 0.04 -0.04 7.59 7.71 1m4pA12 TRP 117 HZ2 -0.11 0.00 0.01 -0.04 7.44 7.31 1m4pA12 TRP 117 HZ3 0.05 0.03 -0.00 -0.04 7.13 7.16 1m4pA12 TRP 117 HH2 -0.00 -0.00 0.01 -0.04 7.19 7.15 1m4pA12 LYS 118 H 0.12 0.10 0.10 -0.55 8.42 8.18 1m4pA12 LYS 118 HA -0.09 -0.08 0.30 -0.75 4.32 3.70 1m4pA12 LYS 118 HB2 0.04 0.05 -0.18 -0.04 1.87 1.74 1m4pA12 LYS 118 HB3 0.03 0.09 0.02 -0.04 1.79 1.89 1m4pA12 LYS 118 HG2 -0.06 -0.04 0.02 -0.04 1.46 1.34 1m4pA12 LYS 118 HG3 -0.09 -0.08 0.03 -0.04 1.46 1.29 1m4pA12 LYS 118 HD2 -0.02 0.05 0.03 -0.04 1.69 1.71 1m4pA12 LYS 118 HD3 0.07 -0.03 -0.01 -0.04 1.68 1.66 1m4pA12 LYS 118 HE2 0.09 0.05 0.10 -0.04 2.99 3.19 1m4pA12 LYS 118 HE3 0.04 -0.03 0.04 -0.04 2.99 3.00 1m4pA12 HIS 119 H 0.05 0.09 -0.24 -0.55 8.41 7.77 1m4pA12 HIS 119 HA 0.16 0.20 0.31 -0.75 4.63 4.54 1m4pA12 HIS 119 HB2 0.19 0.15 -0.07 -0.04 3.26 3.49 1m4pA12 HIS 119 HB3 0.06 -0.16 -0.86 -0.04 3.20 2.20 1m4pA12 HIS 119 HD2 0.10 -0.03 -0.09 -0.04 6.97 6.91 1m4pA12 HIS 119 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.70 1m4pA12 PRO 120 HA -0.13 -0.16 0.07 -0.51 4.44 3.70 1m4pA12 PRO 120 HB2 -0.24 0.11 -0.16 -0.04 2.28 1.95 1m4pA12 PRO 120 HB3 -0.24 0.05 -0.12 -0.04 2.02 1.67 1m4pA12 PRO 120 HG2 -0.17 0.01 0.03 -0.04 2.03 1.85 1m4pA12 PRO 120 HG3 -0.27 0.03 -0.08 -0.04 2.03 1.66 1m4pA12 PRO 120 HD2 -0.07 0.04 0.17 -0.04 3.68 3.78 1m4pA12 PRO 120 HD3 -0.14 0.23 0.17 -0.04 3.65 3.86 1m4pA12 GLN 121 H -0.07 0.21 -0.04 -0.55 8.47 8.03 1m4pA12 GLN 121 HA -0.05 0.04 0.35 -0.75 4.36 3.94 1m4pA12 GLN 121 HB2 0.04 0.03 -0.16 -0.04 2.15 2.03 1m4pA12 GLN 121 HB3 -0.03 0.11 0.05 -0.04 2.02 2.11 1m4pA12 GLN 121 HG2 -0.04 0.02 -0.04 -0.04 2.40 2.29 1m4pA12 GLN 121 HG3 -0.00 -0.03 -0.17 -0.04 2.39 2.15 1m4pA12 GLN 121 HE21 -0.01 -0.03 -0.14 -0.04 6.97 6.74 1m4pA12 GLN 121 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 1m4pA12 SER 122 H -0.82 0.79 0.40 -0.55 8.46 8.28 1m4pA12 SER 122 HA -0.40 0.02 0.33 -0.75 4.49 3.69 1m4pA12 SER 122 HB2 -2.57 0.09 0.16 -0.04 3.95 1.59 1m4pA12 SER 122 HB3 -0.85 -0.03 -0.08 -0.04 3.93 2.93 1m4pA12 ASP 123 H -0.17 0.08 0.19 -0.55 8.40 7.95 1m4pA12 ASP 123 HA 0.02 0.28 0.86 -0.75 4.63 5.04 1m4pA12 ASP 123 HB2 -0.03 -0.09 0.14 -0.04 2.71 2.69 1m4pA12 ASP 123 HB3 -0.03 0.21 -0.02 -0.04 2.70 2.82 1m4pA12 LEU 124 H -0.02 0.22 0.13 -0.55 8.37 8.16 1m4pA12 LEU 124 HA 0.03 0.11 0.36 -0.75 4.35 4.10 1m4pA12 LEU 124 HB2 -0.07 0.01 0.17 -0.04 1.64 1.70 1m4pA12 LEU 124 HB3 -0.00 0.07 0.04 -0.04 1.64 1.71 1m4pA12 LEU 124 HG -0.02 0.04 -0.02 -0.04 1.64 1.60 1m4pA12 LEU 124 HD13 0.03 0.02 -0.06 -0.04 0.93 0.87 1m4pA12 LEU 124 HD23 0.06 -0.00 0.04 -0.04 0.89 0.95 1m4pA12 LEU 125 H 0.01 0.12 -0.12 -0.55 8.37 7.84 1m4pA12 LEU 125 HA 0.14 0.09 0.36 -0.75 4.35 4.19 1m4pA12 LEU 125 HB2 0.02 -0.08 0.08 -0.04 1.64 1.61 1m4pA12 LEU 125 HB3 0.05 0.10 -0.03 -0.04 1.64 1.73 1m4pA12 LEU 125 HG 0.08 0.02 -0.02 -0.04 1.64 1.67 1m4pA12 LEU 125 HD13 0.01 -0.02 0.04 -0.04 0.93 0.91 1m4pA12 LEU 125 HD23 -0.02 0.03 -0.08 -0.04 0.89 0.79 1m4pA12 GLY 126 H 0.01 0.01 -0.16 -0.55 8.43 7.74 1m4pA12 GLY 126 HA2 0.08 0.08 0.39 -0.51 4.01 4.06 1m4pA12 GLY 126 HA3 0.00 -0.03 0.34 -0.51 4.01 3.81 1m4pA12 LEU 127 H 0.00 0.84 -0.16 -0.55 8.37 8.51 1m4pA12 LEU 127 HA 0.11 -0.01 0.41 -0.75 4.35 4.10 1m4pA12 LEU 127 HB2 -0.02 -0.07 -0.06 -0.04 1.64 1.45 1m4pA12 LEU 127 HB3 0.04 0.13 0.19 -0.04 1.64 1.95 1m4pA12 LEU 127 HG 0.14 -0.02 -0.00 -0.04 1.64 1.72 1m4pA12 LEU 127 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 1m4pA12 LEU 127 HD23 0.10 -0.00 -0.20 -0.04 0.89 0.75 1m4pA12 ILE 128 H 0.07 0.72 0.02 -0.55 8.25 8.51 1m4pA12 ILE 128 HA 0.01 0.00 0.39 -0.75 4.18 3.83 1m4pA12 ILE 128 HB 0.09 0.16 0.15 -0.04 1.89 2.24 1m4pA12 ILE 128 HG12 0.04 0.21 0.06 -0.04 1.49 1.76 1m4pA12 ILE 128 HG13 0.02 -0.10 -0.05 -0.04 1.21 1.04 1m4pA12 ILE 128 HG23 -0.32 -0.02 -0.04 -0.04 0.93 0.51 1m4pA12 ILE 128 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.76 1m4pA12 GLN 129 H 0.12 0.39 -0.32 -0.55 8.47 8.11 1m4pA12 GLN 129 HA 0.13 0.04 0.39 -0.75 4.36 4.17 1m4pA12 GLN 129 HB2 0.15 -0.02 0.12 -0.04 2.15 2.35 1m4pA12 GLN 129 HB3 0.14 0.11 0.16 -0.04 2.02 2.39 1m4pA12 GLN 129 HG2 0.10 -0.01 -0.06 -0.04 2.40 2.40 1m4pA12 GLN 129 HG3 0.13 0.01 0.04 -0.04 2.39 2.53 1m4pA12 GLN 129 HE21 0.07 0.02 -0.02 -0.04 6.97 7.01 1m4pA12 GLN 129 HE22 0.06 -0.02 -0.02 -0.04 7.69 7.68 1m4pA12 VAL 130 H 0.14 0.51 -0.04 -0.55 8.24 8.31 1m4pA12 VAL 130 HA 0.09 0.02 0.44 -0.75 4.13 3.93 1m4pA12 VAL 130 HB 0.28 0.15 0.23 -0.04 2.12 2.74 1m4pA12 VAL 130 HG13 0.15 -0.01 -0.09 -0.04 0.97 0.98 1m4pA12 VAL 130 HG23 0.37 -0.00 0.05 -0.04 0.95 1.33 1m4pA12 MET 131 H 0.02 0.49 -0.19 -0.55 8.47 8.25 1m4pA12 MET 131 HA -0.30 0.02 0.42 -0.75 4.52 3.90 1m4pA12 MET 131 HB2 -0.06 -0.01 0.07 -0.04 2.15 2.12 1m4pA12 MET 131 HB3 -0.08 0.14 0.11 -0.04 2.03 2.16 1m4pA12 MET 131 HG2 -0.24 -0.01 -0.08 -0.04 2.63 2.26 1m4pA12 MET 131 HG3 -0.46 -0.01 -0.05 -0.04 2.56 2.00 1m4pA12 MET 131 HE3 0.02 -0.02 -0.03 -0.04 2.10 2.03 1m4pA12 ILE 132 H -0.01 0.55 -0.22 -0.55 8.25 8.03 1m4pA12 ILE 132 HA 0.04 0.06 0.30 -0.75 4.18 3.83 1m4pA12 ILE 132 HB 0.05 0.11 0.20 -0.04 1.89 2.21 1m4pA12 ILE 132 HG12 -0.02 0.02 -0.04 -0.04 1.49 1.41 1m4pA12 ILE 132 HG13 -0.06 -0.04 -0.03 -0.04 1.21 1.03 1m4pA12 ILE 132 HG23 0.08 -0.01 -0.13 -0.04 0.93 0.83 1m4pA12 ILE 132 HD13 -0.09 -0.03 -0.20 -0.04 0.88 0.51 1m4pA12 VAL 133 H 0.01 0.35 -0.37 -0.55 8.24 7.69 1m4pA12 VAL 133 HA 0.02 0.07 0.56 -0.75 4.13 4.03 1m4pA12 VAL 133 HB 0.00 0.14 0.19 -0.04 2.12 2.41 1m4pA12 VAL 133 HG13 -0.02 -0.03 -0.03 -0.04 0.97 0.85 1m4pA12 VAL 133 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 1m4pA12 VAL 134 H -0.07 0.46 -0.05 -0.55 8.24 8.03 1m4pA12 VAL 134 HA -0.12 -0.00 0.49 -0.75 4.13 3.74 1m4pA12 VAL 134 HB -0.27 0.03 0.21 -0.04 2.12 2.04 1m4pA12 VAL 134 HG13 -0.19 -0.01 -0.09 -0.04 0.97 0.64 1m4pA12 VAL 134 HG23 -0.41 -0.03 0.01 -0.04 0.95 0.48 1m4pA12 PHE 135 H 0.14 0.56 -0.35 -0.55 8.34 8.14 1m4pA12 PHE 135 HA 0.01 0.19 0.82 -0.75 4.62 4.88 1m4pA12 PHE 135 HB2 -0.01 0.22 0.06 -0.04 3.15 3.38 1m4pA12 PHE 135 HB3 0.03 -0.05 0.17 -0.04 3.06 3.16 1m4pA12 PHE 135 HD2 0.01 0.06 -0.31 -0.04 7.28 7.00 1m4pA12 PHE 135 HE2 0.09 0.02 -0.06 -0.04 7.38 7.39 1m4pA12 PHE 135 HZ 0.10 -0.03 -0.12 -0.04 7.32 7.23 1m4pA12 GLY 136 H 0.08 0.06 -0.54 -0.55 8.43 7.48 1m4pA12 GLY 136 HA2 0.11 0.12 0.84 -0.51 4.01 4.57 1m4pA12 GLY 136 HA3 0.07 0.07 0.34 -0.51 4.01 3.98 1m4pA12 ASP 137 H -0.00 0.40 0.17 -0.55 8.40 8.42 1m4pA12 ASP 137 HA -0.09 0.02 0.41 -0.75 4.63 4.22 1m4pA12 ASP 137 HB2 -0.03 0.15 0.23 -0.04 2.71 3.02 1m4pA12 ASP 137 HB3 -0.05 -0.02 0.06 -0.04 2.70 2.64 1m4pA12 GLU 138 H -0.02 0.13 -0.07 -0.55 8.60 8.10 1m4pA12 GLU 138 HA -0.08 0.22 0.88 -0.75 4.29 4.55 1m4pA12 GLU 138 HB2 -0.01 0.03 -0.03 -0.04 2.09 2.04 1m4pA12 GLU 138 HB3 -0.01 0.07 -0.02 -0.04 1.99 1.98 1m4pA12 GLU 138 HG2 -0.05 -0.09 -0.25 -0.04 2.34 1.91 1m4pA12 GLU 138 HG3 -0.02 -0.04 -0.04 -0.04 2.34 2.20 1m4pA12 PRO 139 HA 0.08 0.19 0.48 -0.51 4.44 4.68 1m4pA12 PRO 139 HB2 0.25 -0.14 0.06 -0.04 2.28 2.41 1m4pA12 PRO 139 HB3 0.18 0.05 0.07 -0.04 2.02 2.28 1m4pA12 PRO 139 HG2 -0.02 0.02 0.10 -0.04 2.03 2.09 1m4pA12 PRO 139 HG3 -0.04 0.04 0.07 -0.04 2.03 2.07 1m4pA12 PRO 139 HD2 -0.01 0.07 0.14 -0.04 3.68 3.84 1m4pA12 PRO 139 HD3 -0.05 0.18 0.19 -0.04 3.65 3.94 1m4pA12 PRO 140 HA -0.26 0.14 0.47 -0.51 4.44 4.28 1m4pA12 PRO 140 HB2 -1.37 -0.03 -0.04 -0.04 2.28 0.79 1m4pA12 PRO 140 HB3 -2.10 0.06 0.05 -0.04 2.02 -0.01 1m4pA12 PRO 140 HG2 -0.42 -0.03 0.04 -0.04 2.03 1.58 1m4pA12 PRO 140 HG3 -0.54 0.13 0.11 -0.04 2.03 1.69 1m4pA12 PRO 140 HD2 -0.08 -0.05 0.13 -0.04 3.68 3.64 1m4pA12 PRO 140 HD3 -0.07 0.52 0.25 -0.04 3.65 4.30 1m4pA12 VAL 141 H -0.10 0.11 -0.23 -0.55 8.24 7.47 1m4pA12 VAL 141 HA -0.12 0.20 0.38 -0.75 4.13 3.85 1m4pA12 VAL 141 HB -0.10 0.17 -0.16 -0.04 2.12 1.99 1m4pA12 VAL 141 HG13 -0.08 -0.02 -0.05 -0.04 0.97 0.78 1m4pA12 VAL 141 HG23 -0.11 -0.01 -0.26 -0.04 0.95 0.53 1m4pA12 PHE 142 H 0.23 0.15 -0.05 -0.55 8.34 8.13 1m4pA12 PHE 142 HA -0.13 -0.01 0.42 -0.75 4.62 4.14 1m4pA12 PHE 142 HB2 -0.11 0.06 0.04 -0.04 3.15 3.10 1m4pA12 PHE 142 HB3 -0.05 -0.04 0.11 -0.04 3.06 3.03 1m4pA12 PHE 142 HD2 -0.04 0.08 -0.15 -0.04 7.28 7.13 1m4pA12 PHE 142 HE2 -0.02 -0.02 -0.09 -0.04 7.38 7.21 1m4pA12 PHE 142 HZ -0.01 -0.04 -0.06 -0.04 7.32 7.17 1m4pA12 SER 143 H -0.04 0.06 0.20 -0.55 8.46 8.13 1m4pA12 SER 143 HA -0.18 0.16 0.76 -0.75 4.49 4.48 1m4pA12 SER 143 HB2 -0.05 -0.09 0.07 -0.04 3.95 3.84 1m4pA12 SER 143 HB3 0.01 -0.01 0.11 -0.04 3.93 4.00 1m4pA12 ARG 144 H -0.02 0.20 0.15 -0.55 8.46 8.24 1m4pA12 ARG 144 HA 0.06 0.10 0.37 -0.75 4.34 4.12 1m4pA12 ARG 144 HB2 0.02 0.03 0.08 -0.04 1.90 1.99 1m4pA12 ARG 144 HB3 0.00 0.04 0.13 -0.04 1.80 1.93 1m4pA12 ARG 144 HG2 0.00 0.06 0.08 -0.04 1.67 1.77 1m4pA12 ARG 144 HG3 0.02 -0.09 -0.01 -0.04 1.67 1.55 1m4pA12 ARG 144 HD2 0.02 -0.05 -0.12 -0.04 3.22 3.02 1m4pA12 ARG 144 HD3 0.02 0.08 -0.10 -0.04 3.22 3.18 1m4pA12 PRO 145 HA 0.05 0.18 0.33 -0.51 4.44 4.49 1m4pA12 PRO 145 HB2 0.03 0.00 0.07 -0.04 2.28 2.34 1m4pA12 PRO 145 HB3 0.02 0.05 0.05 -0.04 2.02 2.11 1m4pA12 PRO 145 HG2 0.03 0.01 0.06 -0.04 2.03 2.09 1m4pA12 PRO 145 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 1m4pA12 PRO 145 HD2 0.04 0.07 0.15 -0.04 3.68 3.89 1m4pA12 PRO 145 HD3 0.07 0.17 0.17 -0.04 3.65 4.02