============================================================================= 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 -7.093 -11.474 -3.659 -99.200 -91.000 TYR 16 0.840 -7.577 -9.738 6.090 -99.200 -91.000 TYR 31 0.840 -5.398 6.317 -6.812 -99.200 -91.000 TYR 41 0.840 3.673 -13.454 -15.825 -99.200 -91.000 PHE 43 1.000 3.433 -15.110 -10.419 -99.200 -91.000 TYR 62 0.840 4.190 19.419 -14.910 -99.200 -91.000 TYR 67 0.840 -0.297 16.901 -19.504 -99.200 -91.000 TRP 74 1.040 0.368 -7.476 -11.721 -99.200 -91.000 TRP6 74 1.020 -0.036 -9.757 -12.101 -99.200 -91.000 TYR 79 0.840 1.515 -14.613 4.796 -99.200 -91.000 TYR 81 0.840 3.585 -9.385 6.241 -99.200 -91.000 PHE 87 1.000 3.190 -3.520 -13.655 -99.200 -91.000 HIS 101 0.900 12.298 9.457 -9.739 -99.200 -91.000 TYR 109 0.840 16.914 0.358 -11.475 -99.200 -91.000 TYR 112 0.840 8.025 4.379 -3.316 -99.200 -91.000 HIS 114 0.900 13.952 -0.984 -3.739 -99.200 -91.000 TRP 116 1.040 7.243 3.743 5.502 -99.200 -91.000 TRP6 116 1.020 8.212 5.138 7.124 -99.200 -91.000 HIS 118 0.900 7.919 2.610 9.631 -99.200 -91.000 PHE 134 1.000 6.044 7.125 -11.686 -99.200 -91.000 PHE 141 1.000 9.936 14.147 -21.651 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m4pA3 ALA 2 H -0.01 0.06 0.05 -0.55 8.40 7.95 1m4pA3 ALA 2 HA -0.01 -0.05 0.24 -0.75 4.34 3.78 1m4pA3 ALA 2 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.41 1m4pA3 VAL 3 H -0.01 0.20 0.12 -0.55 8.24 8.01 1m4pA3 VAL 3 HA -0.01 0.24 0.83 -0.75 4.13 4.44 1m4pA3 VAL 3 HB -0.01 0.05 0.05 -0.04 2.12 2.17 1m4pA3 VAL 3 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.88 1m4pA3 VAL 3 HG23 -0.01 0.01 0.11 -0.04 0.95 1.02 1m4pA3 SER 4 H -0.01 0.13 -0.19 -0.55 8.46 7.84 1m4pA3 SER 4 HA -0.02 0.08 0.37 -0.75 4.49 4.17 1m4pA3 SER 4 HB2 -0.01 0.00 0.10 -0.04 3.95 4.00 1m4pA3 SER 4 HB3 -0.02 0.08 -0.04 -0.04 3.93 3.91 1m4pA3 GLU 5 H -0.02 0.21 -0.34 -0.55 8.60 7.91 1m4pA3 GLU 5 HA -0.02 0.04 0.31 -0.75 4.29 3.86 1m4pA3 GLU 5 HB2 -0.02 0.08 0.05 -0.04 2.09 2.16 1m4pA3 GLU 5 HB3 -0.02 0.04 -0.08 -0.04 1.99 1.90 1m4pA3 GLU 5 HG2 -0.02 -0.04 0.05 -0.04 2.34 2.29 1m4pA3 GLU 5 HG3 -0.02 0.02 0.03 -0.04 2.34 2.33 1m4pA3 SER 6 H -0.02 0.36 -0.38 -0.55 8.46 7.88 1m4pA3 SER 6 HA -0.02 0.03 0.42 -0.75 4.49 4.17 1m4pA3 SER 6 HB2 -0.01 0.14 0.18 -0.04 3.95 4.22 1m4pA3 SER 6 HB3 -0.01 0.01 -0.03 -0.04 3.93 3.86 1m4pA3 GLN 7 H -0.02 0.25 -0.01 -0.55 8.47 8.14 1m4pA3 GLN 7 HA -0.02 0.05 0.45 -0.75 4.36 4.08 1m4pA3 GLN 7 HB2 -0.02 -0.05 0.15 -0.04 2.15 2.19 1m4pA3 GLN 7 HB3 -0.03 0.05 0.01 -0.04 2.02 2.01 1m4pA3 GLN 7 HG2 -0.02 0.02 -0.00 -0.04 2.40 2.35 1m4pA3 GLN 7 HG3 -0.02 -0.01 0.06 -0.04 2.39 2.38 1m4pA3 GLN 7 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.92 1m4pA3 GLN 7 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 1m4pA3 LEU 8 H -0.03 0.77 -0.14 -0.55 8.37 8.42 1m4pA3 LEU 8 HA -0.06 0.05 0.31 -0.75 4.35 3.90 1m4pA3 LEU 8 HB2 -0.04 0.00 -0.01 -0.04 1.64 1.55 1m4pA3 LEU 8 HB3 -0.03 0.09 0.12 -0.04 1.64 1.78 1m4pA3 LEU 8 HG -0.05 0.03 -0.22 -0.04 1.64 1.36 1m4pA3 LEU 8 HD13 -0.08 -0.02 -0.12 -0.04 0.93 0.67 1m4pA3 LEU 8 HD23 -0.03 -0.03 0.01 -0.04 0.89 0.80 1m4pA3 LYS 9 H -0.04 0.53 -0.14 -0.55 8.42 8.22 1m4pA3 LYS 9 HA -0.05 -0.04 0.38 -0.75 4.32 3.84 1m4pA3 LYS 9 HB2 -0.02 -0.08 0.13 -0.04 1.87 1.86 1m4pA3 LYS 9 HB3 -0.02 0.09 0.18 -0.04 1.79 1.99 1m4pA3 LYS 9 HG2 -0.02 0.19 -0.08 -0.04 1.46 1.50 1m4pA3 LYS 9 HG3 -0.02 -0.09 -0.16 -0.04 1.46 1.15 1m4pA3 LYS 9 HD2 -0.01 -0.08 0.05 -0.04 1.69 1.60 1m4pA3 LYS 9 HD3 -0.01 0.08 0.18 -0.04 1.68 1.88 1m4pA3 LYS 9 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.91 1m4pA3 LYS 9 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1m4pA3 LYS 10 H -0.04 0.31 -0.86 -0.55 8.42 7.27 1m4pA3 LYS 10 HA -0.04 0.03 0.51 -0.75 4.32 4.07 1m4pA3 LYS 10 HB2 -0.03 0.07 0.18 -0.04 1.87 2.05 1m4pA3 LYS 10 HB3 -0.03 -0.02 -0.02 -0.04 1.79 1.68 1m4pA3 LYS 10 HG2 -0.02 -0.03 0.02 -0.04 1.46 1.39 1m4pA3 LYS 10 HG3 -0.02 -0.03 -0.02 -0.04 1.46 1.35 1m4pA3 LYS 10 HD2 -0.02 0.08 -0.03 -0.04 1.69 1.69 1m4pA3 LYS 10 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.58 1m4pA3 LYS 10 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1m4pA3 LYS 10 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1m4pA3 MET 11 H -0.08 0.46 -0.10 -0.55 8.47 8.21 1m4pA3 MET 11 HA -0.08 0.02 0.37 -0.75 4.52 4.08 1m4pA3 MET 11 HB2 -0.13 0.12 0.07 -0.04 2.15 2.17 1m4pA3 MET 11 HB3 -0.13 -0.09 0.00 -0.04 2.03 1.77 1m4pA3 MET 11 HG2 -0.07 -0.05 -0.08 -0.04 2.63 2.40 1m4pA3 MET 11 HG3 -0.07 0.21 -0.02 -0.04 2.56 2.64 1m4pA3 MET 11 HE3 -0.05 0.00 -0.08 -0.04 2.10 1.93 1m4pA3 VAL 12 H -0.15 0.19 -0.69 -0.55 8.24 7.04 1m4pA3 VAL 12 HA -0.40 0.19 0.81 -0.75 4.13 3.97 1m4pA3 VAL 12 HB -0.31 -0.13 -0.00 -0.04 2.12 1.64 1m4pA3 VAL 12 HG13 -1.48 -0.00 -0.13 -0.04 0.97 -0.69 1m4pA3 VAL 12 HG23 -0.16 0.12 0.04 -0.04 0.95 0.91 1m4pA3 SER 13 H -0.07 0.17 0.10 -0.55 8.46 8.12 1m4pA3 SER 13 HA -0.00 0.02 0.46 -0.75 4.49 4.21 1m4pA3 SER 13 HB2 -0.03 0.13 -0.33 -0.04 3.95 3.68 1m4pA3 SER 13 HB3 -0.00 0.04 0.25 -0.04 3.93 4.18 1m4pA3 LYS 14 H 0.03 0.93 -0.06 -0.55 8.42 8.77 1m4pA3 LYS 14 HA 0.06 0.15 0.75 -0.75 4.32 4.52 1m4pA3 LYS 14 HB2 0.05 0.11 0.17 -0.04 1.87 2.16 1m4pA3 LYS 14 HB3 0.08 -0.04 0.23 -0.04 1.79 2.02 1m4pA3 LYS 14 HG2 0.03 0.00 0.03 -0.04 1.46 1.48 1m4pA3 LYS 14 HG3 0.03 0.02 -0.01 -0.04 1.46 1.45 1m4pA3 LYS 14 HD2 0.04 -0.01 0.06 -0.04 1.69 1.74 1m4pA3 LYS 14 HD3 0.02 -0.02 0.02 -0.04 1.68 1.65 1m4pA3 LYS 14 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1m4pA3 LYS 14 HE3 0.02 0.03 0.03 -0.04 2.99 3.03 1m4pA3 TYR 15 H 0.17 0.39 -0.42 -0.55 8.29 7.88 1m4pA3 TYR 15 HA 0.01 0.18 0.92 -0.75 4.56 4.91 1m4pA3 TYR 15 HB2 0.02 -0.02 -0.14 -0.04 3.06 2.87 1m4pA3 TYR 15 HB3 0.04 -0.15 -0.11 -0.04 2.98 2.72 1m4pA3 TYR 15 HD2 0.04 0.09 -0.18 -0.04 7.15 7.05 1m4pA3 TYR 15 HE2 0.04 0.10 -0.07 -0.04 6.85 6.87 1m4pA3 LYS 16 H -0.12 0.17 0.07 -0.55 8.42 7.99 1m4pA3 LYS 16 HA -0.11 0.11 0.35 -0.75 4.32 3.92 1m4pA3 LYS 16 HB2 -0.18 -0.07 0.08 -0.04 1.87 1.66 1m4pA3 LYS 16 HB3 -0.25 0.05 -0.05 -0.04 1.79 1.50 1m4pA3 LYS 16 HG2 -0.25 0.03 -0.00 -0.04 1.46 1.19 1m4pA3 LYS 16 HG3 -0.19 0.04 0.07 -0.04 1.46 1.35 1m4pA3 LYS 16 HD2 -0.13 0.04 0.01 -0.04 1.69 1.58 1m4pA3 LYS 16 HD3 -0.16 -0.06 0.04 -0.04 1.68 1.46 1m4pA3 LYS 16 HE2 -0.27 -0.04 -0.00 -0.04 2.99 2.64 1m4pA3 LYS 16 HE3 -0.21 0.03 0.00 -0.04 2.99 2.77 1m4pA3 TYR 17 H 0.04 0.19 -0.30 -0.55 8.29 7.67 1m4pA3 TYR 17 HA 0.03 0.24 0.95 -0.75 4.56 5.03 1m4pA3 TYR 17 HB2 -0.02 0.22 0.13 -0.04 3.06 3.35 1m4pA3 TYR 17 HB3 0.03 -0.19 0.26 -0.04 2.98 3.05 1m4pA3 TYR 17 HD2 0.00 -0.04 0.08 -0.04 7.15 7.16 1m4pA3 TYR 17 HE2 0.01 0.03 0.01 -0.04 6.85 6.86 1m4pA3 ARG 18 H 0.17 0.83 -0.28 -0.55 8.46 8.63 1m4pA3 ARG 18 HA 0.31 0.02 0.29 -0.75 4.34 4.20 1m4pA3 ARG 18 HB2 0.16 -0.03 0.10 -0.04 1.90 2.09 1m4pA3 ARG 18 HB3 0.10 0.07 0.10 -0.04 1.80 2.03 1m4pA3 ARG 18 HG2 0.05 -0.01 -0.19 -0.04 1.67 1.48 1m4pA3 ARG 18 HG3 0.01 -0.07 0.12 -0.04 1.67 1.68 1m4pA3 ARG 18 HD2 -0.00 0.09 0.14 -0.04 3.22 3.40 1m4pA3 ARG 18 HD3 0.03 0.08 0.16 -0.04 3.22 3.44 1m4pA3 ASP 19 H 0.15 0.08 -0.52 -0.55 8.40 7.56 1m4pA3 ASP 19 HA 0.06 0.14 0.54 -0.75 4.63 4.61 1m4pA3 ASP 19 HB2 0.10 0.03 0.10 -0.04 2.71 2.89 1m4pA3 ASP 19 HB3 0.08 0.02 0.02 -0.04 2.70 2.79 1m4pA3 LEU 20 H 0.14 0.06 0.04 -0.55 8.37 8.06 1m4pA3 LEU 20 HA -0.05 0.05 0.39 -0.75 4.35 3.98 1m4pA3 LEU 20 HB2 -0.32 -0.05 0.20 -0.04 1.64 1.43 1m4pA3 LEU 20 HB3 -0.25 0.07 0.06 -0.04 1.64 1.48 1m4pA3 LEU 20 HG -0.22 -0.00 0.06 -0.04 1.64 1.43 1m4pA3 LEU 20 HD13 -0.18 0.00 0.03 -0.04 0.93 0.75 1m4pA3 LEU 20 HD23 -0.85 0.01 0.02 -0.04 0.89 0.03 1m4pA3 THR 21 H 0.14 0.98 -0.19 -0.55 8.28 8.67 1m4pA3 THR 21 HA 0.09 0.04 0.43 -0.75 4.39 4.20 1m4pA3 THR 21 HB 0.28 -0.01 0.00 -0.04 4.32 4.56 1m4pA3 THR 21 HG23 0.28 0.02 -0.09 -0.04 1.22 1.39 1m4pA3 VAL 22 H 0.07 0.52 -0.13 -0.55 8.24 8.15 1m4pA3 VAL 22 HA 0.01 -0.01 0.42 -0.75 4.13 3.79 1m4pA3 VAL 22 HB 0.03 0.13 0.32 -0.04 2.12 2.56 1m4pA3 VAL 22 HG13 -0.00 -0.04 -0.01 -0.04 0.97 0.88 1m4pA3 VAL 22 HG23 -0.01 -0.02 0.10 -0.04 0.95 0.98 1m4pA3 ARG 23 H 0.02 0.71 -0.30 -0.55 8.46 8.33 1m4pA3 ARG 23 HA -0.01 -0.00 0.42 -0.75 4.34 3.99 1m4pA3 ARG 23 HB2 -0.01 0.06 0.06 -0.04 1.90 1.98 1m4pA3 ARG 23 HB3 -0.02 0.15 0.07 -0.04 1.80 1.96 1m4pA3 ARG 23 HG2 -0.02 -0.00 -0.03 -0.04 1.67 1.58 1m4pA3 ARG 23 HG3 -0.02 -0.06 0.11 -0.04 1.67 1.66 1m4pA3 ARG 23 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 1m4pA3 ARG 23 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.12 1m4pA3 GLU 24 H 0.01 0.44 -0.36 -0.55 8.60 8.14 1m4pA3 GLU 24 HA -0.01 0.02 0.54 -0.75 4.29 4.08 1m4pA3 GLU 24 HB2 0.03 0.18 0.26 -0.04 2.09 2.52 1m4pA3 GLU 24 HB3 0.03 -0.05 0.00 -0.04 1.99 1.93 1m4pA3 GLU 24 HG2 0.02 -0.01 0.05 -0.04 2.34 2.36 1m4pA3 GLU 24 HG3 0.01 -0.18 0.11 -0.04 2.34 2.24 1m4pA3 THR 25 H -0.00 0.36 -0.21 -0.55 8.28 7.88 1m4pA3 THR 25 HA -0.02 0.07 0.65 -0.75 4.39 4.34 1m4pA3 THR 25 HB -0.01 0.06 0.17 -0.04 4.32 4.50 1m4pA3 THR 25 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.09 1m4pA3 VAL 26 H -0.02 0.98 0.19 -0.55 8.24 8.83 1m4pA3 VAL 26 HA -0.04 0.00 0.35 -0.75 4.13 3.70 1m4pA3 VAL 26 HB -0.03 -0.01 0.03 -0.04 2.12 2.07 1m4pA3 VAL 26 HG13 -0.02 -0.05 0.01 -0.04 0.97 0.87 1m4pA3 VAL 26 HG23 -0.03 0.01 0.09 -0.04 0.95 0.98 1m4pA3 ASN 27 H -0.05 0.40 -0.28 -0.55 8.53 8.05 1m4pA3 ASN 27 HA -0.08 0.07 0.31 -0.75 4.76 4.32 1m4pA3 ASN 27 HB2 -0.07 -0.02 0.00 -0.04 2.88 2.75 1m4pA3 ASN 27 HB3 -0.05 0.09 0.11 -0.04 2.79 2.90 1m4pA3 ASN 27 HD21 -0.04 0.06 0.31 -0.04 7.03 7.33 1m4pA3 ASN 27 HD22 -0.04 0.94 0.45 -0.04 7.74 9.05 1m4pA3 VAL 28 H -0.12 0.23 -0.46 -0.55 8.24 7.35 1m4pA3 VAL 28 HA -0.49 -0.01 0.37 -0.75 4.13 3.25 1m4pA3 VAL 28 HB -0.08 0.14 0.40 -0.04 2.12 2.54 1m4pA3 VAL 28 HG13 -0.03 -0.04 -0.14 -0.04 0.97 0.71 1m4pA3 VAL 28 HG23 -0.03 0.00 0.02 -0.04 0.95 0.91 1m4pA3 ILE 29 H -0.12 0.94 0.07 -0.55 8.25 8.58 1m4pA3 ILE 29 HA -0.04 -0.10 0.44 -0.75 4.18 3.73 1m4pA3 ILE 29 HB -0.01 0.09 0.09 -0.04 1.89 2.02 1m4pA3 ILE 29 HG12 -0.06 0.21 0.15 -0.04 1.49 1.75 1m4pA3 ILE 29 HG13 -0.04 0.03 -0.12 -0.04 1.21 1.04 1m4pA3 ILE 29 HG23 -0.00 -0.05 -0.10 -0.04 0.93 0.74 1m4pA3 ILE 29 HD13 -0.02 -0.06 -0.10 -0.04 0.88 0.66 1m4pA3 THR 30 H -0.13 0.51 -0.46 -0.55 8.28 7.66 1m4pA3 THR 30 HA -0.05 0.01 0.47 -0.75 4.39 4.06 1m4pA3 THR 30 HB -0.08 -0.05 0.20 -0.04 4.32 4.34 1m4pA3 THR 30 HG23 -0.04 -0.04 0.02 -0.04 1.22 1.12 1m4pA3 LEU 31 H -0.31 0.34 -0.44 -0.55 8.37 7.41 1m4pA3 LEU 31 HA -0.09 0.06 0.70 -0.75 4.35 4.27 1m4pA3 LEU 31 HB2 -0.26 0.09 0.09 -0.04 1.64 1.52 1m4pA3 LEU 31 HB3 -0.72 -0.01 0.17 -0.04 1.64 1.05 1m4pA3 LEU 31 HG -0.01 0.04 0.02 -0.04 1.64 1.65 1m4pA3 LEU 31 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.81 1m4pA3 LEU 31 HD23 0.05 -0.04 -0.05 -0.04 0.89 0.82 1m4pA3 TYR 32 H -0.40 0.42 0.13 -0.55 8.29 7.89 1m4pA3 TYR 32 HA -0.01 0.18 0.71 -0.75 4.56 4.69 1m4pA3 TYR 32 HB2 -0.01 -0.22 0.24 -0.04 3.06 3.03 1m4pA3 TYR 32 HB3 -0.01 -0.02 0.08 -0.04 2.98 2.99 1m4pA3 TYR 32 HD2 -0.01 0.00 -0.18 -0.04 7.15 6.92 1m4pA3 TYR 32 HE2 -0.02 -0.03 -0.10 -0.04 6.85 6.67 1m4pA3 LYS 33 H 0.07 0.30 0.26 -0.55 8.42 8.50 1m4pA3 LYS 33 HA 0.02 0.10 0.39 -0.75 4.32 4.08 1m4pA3 LYS 33 HB2 0.03 0.10 -0.58 -0.04 1.87 1.38 1m4pA3 LYS 33 HB3 0.03 0.00 0.20 -0.04 1.79 1.98 1m4pA3 LYS 33 HG2 0.01 -0.08 0.11 -0.04 1.46 1.45 1m4pA3 LYS 33 HG3 0.00 0.01 0.06 -0.04 1.46 1.49 1m4pA3 LYS 33 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1m4pA3 LYS 33 HD3 0.01 0.08 -0.05 -0.04 1.68 1.68 1m4pA3 LYS 33 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1m4pA3 LYS 33 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 1m4pA3 ASP 34 H 0.13 -0.14 -0.42 -0.55 8.40 7.43 1m4pA3 ASP 34 HA 0.03 0.23 0.88 -0.75 4.63 5.01 1m4pA3 ASP 34 HB2 0.03 -0.14 -0.16 -0.04 2.71 2.40 1m4pA3 ASP 34 HB3 0.02 0.14 -0.03 -0.04 2.70 2.79 1m4pA3 LEU 35 H 0.16 -0.12 0.02 -0.55 8.37 7.89 1m4pA3 LEU 35 HA 0.04 0.15 0.58 -0.75 4.35 4.37 1m4pA3 LEU 35 HB2 0.23 -0.05 -0.04 -0.04 1.64 1.73 1m4pA3 LEU 35 HB3 0.23 -0.04 -0.12 -0.04 1.64 1.67 1m4pA3 LEU 35 HG 0.03 0.06 -0.21 -0.04 1.64 1.48 1m4pA3 LEU 35 HD13 -0.06 -0.00 -0.32 -0.04 0.93 0.51 1m4pA3 LEU 35 HD23 0.10 -0.02 -0.17 -0.04 0.89 0.76 1m4pA3 LYS 36 H 0.02 0.89 0.41 -0.55 8.42 9.19 1m4pA3 LYS 36 HA 0.01 0.16 0.94 -0.75 4.32 4.67 1m4pA3 LYS 36 HB2 0.01 0.04 -0.07 -0.04 1.87 1.80 1m4pA3 LYS 36 HB3 -0.00 0.00 0.00 -0.04 1.79 1.75 1m4pA3 LYS 36 HG2 -0.01 0.04 0.02 -0.04 1.46 1.46 1m4pA3 LYS 36 HG3 -0.00 -0.01 0.09 -0.04 1.46 1.50 1m4pA3 LYS 36 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 1m4pA3 LYS 36 HD3 -0.01 -0.15 0.01 -0.04 1.68 1.49 1m4pA3 LYS 36 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 1m4pA3 LYS 36 HE3 0.01 0.09 -0.14 -0.04 2.99 2.90 1m4pA3 PRO 37 HA -0.03 0.10 0.70 -0.51 4.44 4.70 1m4pA3 PRO 37 HB2 -0.05 0.04 -0.01 -0.04 2.28 2.22 1m4pA3 PRO 37 HB3 -0.03 -0.01 0.06 -0.04 2.02 2.00 1m4pA3 PRO 37 HG2 -0.03 -0.04 -0.03 -0.04 2.03 1.89 1m4pA3 PRO 37 HG3 -0.02 0.01 0.00 -0.04 2.03 1.98 1m4pA3 PRO 37 HD2 -0.02 0.05 0.18 -0.04 3.68 3.85 1m4pA3 PRO 37 HD3 -0.01 0.20 0.19 -0.04 3.65 3.98 1m4pA3 VAL 38 H -0.08 0.84 0.59 -0.55 8.24 9.04 1m4pA3 VAL 38 HA -0.06 0.13 0.90 -0.75 4.13 4.34 1m4pA3 VAL 38 HB -0.04 0.01 -0.15 -0.04 2.12 1.90 1m4pA3 VAL 38 HG13 -0.09 -0.04 -0.35 -0.04 0.97 0.45 1m4pA3 VAL 38 HG23 -0.07 -0.01 -0.09 -0.04 0.95 0.75 1m4pA3 LEU 39 H -0.09 0.21 0.17 -0.55 8.37 8.11 1m4pA3 LEU 39 HA -0.20 0.19 1.02 -0.75 4.35 4.60 1m4pA3 LEU 39 HB2 -0.10 -0.06 -0.09 -0.04 1.64 1.35 1m4pA3 LEU 39 HB3 -0.07 -0.03 0.05 -0.04 1.64 1.55 1m4pA3 LEU 39 HG -0.09 0.03 0.11 -0.04 1.64 1.65 1m4pA3 LEU 39 HD13 -0.05 -0.00 -0.09 -0.04 0.93 0.74 1m4pA3 LEU 39 HD23 -0.16 0.11 -0.08 -0.04 0.89 0.72 1m4pA3 ASP 40 H -0.31 0.63 0.30 -0.55 8.40 8.46 1m4pA3 ASP 40 HA -0.03 0.14 0.84 -0.75 4.63 4.83 1m4pA3 ASP 40 HB2 -0.01 0.03 -0.10 -0.04 2.71 2.59 1m4pA3 ASP 40 HB3 -0.00 0.02 0.02 -0.04 2.70 2.69 1m4pA3 SER 41 H 0.18 0.22 0.20 -0.55 8.46 8.51 1m4pA3 SER 41 HA 0.31 0.36 1.11 -0.75 4.49 5.52 1m4pA3 SER 41 HB2 0.12 -0.02 -0.23 -0.04 3.95 3.77 1m4pA3 SER 41 HB3 0.12 -0.03 -0.03 -0.04 3.93 3.95 1m4pA3 TYR 42 H 0.43 0.50 0.32 -0.55 8.29 8.98 1m4pA3 TYR 42 HA -0.03 0.12 0.69 -0.75 4.56 4.59 1m4pA3 TYR 42 HB2 0.32 -0.01 -0.32 -0.04 3.06 3.01 1m4pA3 TYR 42 HB3 -0.67 0.03 -0.13 -0.04 2.98 2.17 1m4pA3 TYR 42 HD2 -0.44 0.12 0.02 -0.04 7.15 6.81 1m4pA3 TYR 42 HE2 -0.13 -0.00 0.01 -0.04 6.85 6.68 1m4pA3 VAL 43 H -0.79 0.17 0.07 -0.55 8.24 7.14 1m4pA3 VAL 43 HA -0.16 0.19 -0.16 -0.75 4.13 3.25 1m4pA3 VAL 43 HB -0.17 -0.15 -0.48 -0.04 2.12 1.29 1m4pA3 VAL 43 HG13 -0.20 -0.01 -0.14 -0.04 0.97 0.59 1m4pA3 VAL 43 HG23 -0.42 0.03 -0.08 -0.04 0.95 0.44 1m4pA3 PHE 44 H 0.06 0.16 0.08 -0.55 8.34 8.08 1m4pA3 PHE 44 HA 0.03 0.22 0.74 -0.75 4.62 4.86 1m4pA3 PHE 44 HB2 0.06 -0.03 0.15 -0.04 3.15 3.29 1m4pA3 PHE 44 HB3 0.05 0.00 0.01 -0.04 3.06 3.07 1m4pA3 PHE 44 HD2 0.10 0.02 -0.03 -0.04 7.28 7.32 1m4pA3 PHE 44 HE2 0.14 0.01 -0.07 -0.04 7.38 7.42 1m4pA3 PHE 44 HZ -0.22 0.00 -0.11 -0.04 7.32 6.94 1m4pA3 ASN 45 H 0.22 0.30 0.20 -0.55 8.53 8.71 1m4pA3 ASN 45 HA 0.09 0.09 0.44 -0.75 4.76 4.63 1m4pA3 ASN 45 HB2 0.11 0.04 0.23 -0.04 2.88 3.21 1m4pA3 ASN 45 HB3 0.06 0.05 0.14 -0.04 2.79 3.00 1m4pA3 ASN 45 HD21 0.04 0.02 -0.02 -0.04 7.03 7.02 1m4pA3 ASN 45 HD22 0.03 0.01 0.00 -0.04 7.74 7.75 1m4pA3 ASP 46 H 0.05 0.23 0.34 -0.55 8.40 8.48 1m4pA3 ASP 46 HA 0.02 0.04 0.34 -0.75 4.63 4.27 1m4pA3 ASP 46 HB2 0.02 -0.06 -0.11 -0.04 2.71 2.52 1m4pA3 ASP 46 HB3 0.01 0.14 -0.03 -0.04 2.70 2.78 1m4pA3 GLY 47 H 0.02 0.15 -1.11 -0.55 8.43 6.94 1m4pA3 GLY 47 HA2 -0.08 -0.05 -0.01 -0.51 4.01 3.36 1m4pA3 GLY 47 HA3 -0.05 0.15 0.51 -0.51 4.01 4.11 1m4pA3 SER 48 H 0.03 -0.22 -0.24 -0.55 8.46 7.48 1m4pA3 SER 48 HA 0.00 0.24 1.00 -0.75 4.49 4.98 1m4pA3 SER 48 HB2 0.04 0.05 0.04 -0.04 3.95 4.04 1m4pA3 SER 48 HB3 0.04 0.31 0.01 -0.04 3.93 4.24 1m4pA3 SER 49 H -0.01 0.19 0.05 -0.55 8.46 8.15 1m4pA3 SER 49 HA -0.00 0.11 -0.15 -0.75 4.49 3.69 1m4pA3 SER 49 HB2 0.01 0.01 0.06 -0.04 3.95 3.98 1m4pA3 SER 49 HB3 0.04 0.03 -0.18 -0.04 3.93 3.78 1m4pA3 ARG 50 H 0.22 0.43 0.33 -0.55 8.46 8.88 1m4pA3 ARG 50 HA 0.13 0.13 0.83 -0.75 4.34 4.68 1m4pA3 ARG 50 HB2 0.17 0.02 0.12 -0.04 1.90 2.17 1m4pA3 ARG 50 HB3 0.18 0.02 -0.09 -0.04 1.80 1.87 1m4pA3 ARG 50 HG2 0.38 -0.10 0.04 -0.04 1.67 1.94 1m4pA3 ARG 50 HG3 0.53 0.14 0.23 -0.04 1.67 2.53 1m4pA3 ARG 50 HD2 0.42 -0.07 -0.14 -0.04 3.22 3.40 1m4pA3 ARG 50 HD3 0.28 0.29 -0.61 -0.04 3.22 3.14 1m4pA3 GLU 51 H 0.13 0.11 0.19 -0.55 8.60 8.48 1m4pA3 GLU 51 HA 0.12 0.09 0.57 -0.75 4.29 4.32 1m4pA3 GLU 51 HB2 0.08 -0.05 0.19 -0.04 2.09 2.27 1m4pA3 GLU 51 HB3 0.04 0.13 0.03 -0.04 1.99 2.15 1m4pA3 GLU 51 HG2 0.02 0.07 -0.01 -0.04 2.34 2.38 1m4pA3 GLU 51 HG3 0.06 -0.07 -0.05 -0.04 2.34 2.24 1m4pA3 LEU 52 H 0.03 0.64 0.43 -0.55 8.37 8.92 1m4pA3 LEU 52 HA 0.21 -0.00 0.81 -0.75 4.35 4.62 1m4pA3 LEU 52 HB2 0.53 -0.01 -0.19 -0.04 1.64 1.93 1m4pA3 LEU 52 HB3 0.38 0.02 0.05 -0.04 1.64 2.04 1m4pA3 LEU 52 HG 0.27 -0.04 0.20 -0.04 1.64 2.02 1m4pA3 LEU 52 HD13 0.23 -0.03 -0.05 -0.04 0.93 1.05 1m4pA3 LEU 52 HD23 0.42 0.01 -0.19 -0.04 0.89 1.09 1m4pA3 MET 53 H 0.16 0.15 0.25 -0.55 8.47 8.48 1m4pA3 MET 53 HA -0.18 0.09 0.56 -0.75 4.52 4.24 1m4pA3 MET 53 HB2 0.16 0.18 0.13 -0.04 2.15 2.59 1m4pA3 MET 53 HB3 -0.02 -0.04 0.04 -0.04 2.03 1.97 1m4pA3 MET 53 HG2 -0.32 0.07 -0.05 -0.04 2.63 2.29 1m4pA3 MET 53 HG3 -0.44 -0.06 -0.07 -0.04 2.56 1.95 1m4pA3 MET 53 HE3 -0.00 -0.02 -0.11 -0.04 2.10 1.93 1m4pA3 ASN 54 H -0.19 0.50 0.43 -0.55 8.53 8.73 1m4pA3 ASN 54 HA -0.19 0.16 0.80 -0.75 4.76 4.77 1m4pA3 ASN 54 HB2 -1.40 0.07 -0.04 -0.04 2.88 1.47 1m4pA3 ASN 54 HB3 -0.55 -0.08 -0.24 -0.04 2.79 1.88 1m4pA3 ASN 54 HD21 -0.21 -0.07 -0.28 -0.04 7.03 6.43 1m4pA3 ASN 54 HD22 0.01 0.02 -0.17 -0.04 7.74 7.56 1m4pA3 LEU 55 H -0.07 0.71 0.45 -0.55 8.37 8.92 1m4pA3 LEU 55 HA -0.05 0.14 1.16 -0.75 4.35 4.85 1m4pA3 LEU 55 HB2 -0.00 -0.05 0.06 -0.04 1.64 1.60 1m4pA3 LEU 55 HB3 0.01 0.01 0.01 -0.04 1.64 1.63 1m4pA3 LEU 55 HG -0.01 -0.06 -0.40 -0.04 1.64 1.13 1m4pA3 LEU 55 HD13 0.05 -0.01 -0.12 -0.04 0.93 0.81 1m4pA3 LEU 55 HD23 0.01 -0.00 -0.13 -0.04 0.89 0.72 1m4pA3 THR 56 H -0.02 0.65 0.38 -0.55 8.28 8.75 1m4pA3 THR 56 HA -0.04 0.42 0.83 -0.75 4.39 4.85 1m4pA3 THR 56 HB -0.02 0.05 -0.23 -0.04 4.32 4.09 1m4pA3 THR 56 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.06 1m4pA3 GLY 57 H -0.02 0.30 0.34 -0.55 8.43 8.51 1m4pA3 GLY 57 HA2 0.00 0.04 0.37 -0.51 4.01 3.91 1m4pA3 GLY 57 HA3 0.00 0.20 0.78 -0.51 4.01 4.49 1m4pA3 THR 58 H 0.00 0.26 0.04 -0.55 8.28 8.03 1m4pA3 THR 58 HA -0.01 0.31 0.49 -0.75 4.39 4.43 1m4pA3 THR 58 HB 0.01 -0.03 -0.33 -0.04 4.32 3.93 1m4pA3 THR 58 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.01 1m4pA3 ILE 59 H -0.05 0.42 0.10 -0.55 8.25 8.17 1m4pA3 ILE 59 HA -0.05 0.02 0.38 -0.75 4.18 3.78 1m4pA3 ILE 59 HB -0.24 0.09 -0.07 -0.04 1.89 1.63 1m4pA3 ILE 59 HG12 -0.13 0.04 0.02 -0.04 1.49 1.38 1m4pA3 ILE 59 HG13 -0.06 -0.05 0.05 -0.04 1.21 1.11 1m4pA3 ILE 59 HG23 -0.41 -0.04 -0.13 -0.04 0.93 0.31 1m4pA3 ILE 59 HD13 -0.20 -0.00 -0.14 -0.04 0.88 0.50 1m4pA3 PRO 60 HA 0.02 0.39 0.61 -0.51 4.44 4.95 1m4pA3 PRO 60 HB2 0.02 -0.01 0.10 -0.04 2.28 2.35 1m4pA3 PRO 60 HB3 0.01 0.02 0.05 -0.04 2.02 2.07 1m4pA3 PRO 60 HG2 0.04 0.03 0.16 -0.04 2.03 2.22 1m4pA3 PRO 60 HG3 0.04 0.11 0.11 -0.04 2.03 2.25 1m4pA3 PRO 60 HD2 -0.04 0.03 0.14 -0.04 3.68 3.77 1m4pA3 PRO 60 HD3 0.01 0.04 0.19 -0.04 3.65 3.85 1m4pA3 VAL 61 H 0.04 0.36 0.19 -0.55 8.24 8.28 1m4pA3 VAL 61 HA 0.03 0.11 0.49 -0.75 4.13 4.01 1m4pA3 VAL 61 HB 0.06 -0.11 -0.01 -0.04 2.12 2.01 1m4pA3 VAL 61 HG13 0.05 0.03 -0.13 -0.04 0.97 0.87 1m4pA3 VAL 61 HG23 0.07 0.02 -0.09 -0.04 0.95 0.90 1m4pA3 PRO 62 HA 0.10 0.11 0.74 -0.51 4.44 4.87 1m4pA3 PRO 62 HB2 0.05 0.04 0.03 -0.04 2.28 2.37 1m4pA3 PRO 62 HB3 0.05 -0.01 0.13 -0.04 2.02 2.15 1m4pA3 PRO 62 HG2 0.03 -0.00 0.05 -0.04 2.03 2.07 1m4pA3 PRO 62 HG3 0.03 0.01 0.10 -0.04 2.03 2.12 1m4pA3 PRO 62 HD2 0.04 0.10 0.23 -0.04 3.68 4.01 1m4pA3 PRO 62 HD3 0.02 0.38 0.41 -0.04 3.65 4.42 1m4pA3 TYR 63 H 0.18 0.60 0.39 -0.55 8.29 8.91 1m4pA3 TYR 63 HA -0.00 0.39 0.85 -0.75 4.56 5.04 1m4pA3 TYR 63 HB2 0.06 0.04 -0.24 -0.04 3.06 2.88 1m4pA3 TYR 63 HB3 0.03 -0.33 -0.00 -0.04 2.98 2.64 1m4pA3 TYR 63 HD2 -0.01 0.14 -0.02 -0.04 7.15 7.22 1m4pA3 TYR 63 HE2 -0.07 0.05 -0.06 -0.04 6.85 6.72 1m4pA3 ARG 64 H -0.65 0.21 0.12 -0.55 8.46 7.58 1m4pA3 ARG 64 HA -0.11 0.12 0.39 -0.75 4.34 3.99 1m4pA3 ARG 64 HB2 -0.37 -0.02 0.10 -0.04 1.90 1.57 1m4pA3 ARG 64 HB3 -0.13 0.00 0.06 -0.04 1.80 1.69 1m4pA3 ARG 64 HG2 -0.15 0.02 0.07 -0.04 1.67 1.56 1m4pA3 ARG 64 HG3 -0.34 0.07 0.06 -0.04 1.67 1.42 1m4pA3 ARG 64 HD2 -0.19 0.01 0.03 -0.04 3.22 3.03 1m4pA3 ARG 64 HD3 -0.12 -0.03 0.03 -0.04 3.22 3.06 1m4pA3 GLY 65 H 0.11 -0.12 -0.59 -0.55 8.43 7.28 1m4pA3 GLY 65 HA2 0.04 0.11 0.30 -0.51 4.01 3.95 1m4pA3 GLY 65 HA3 0.04 0.04 0.39 -0.51 4.01 3.97 1m4pA3 ASN 66 H 0.16 0.27 0.11 -0.55 8.53 8.52 1m4pA3 ASN 66 HA 0.09 0.15 0.43 -0.75 4.76 4.68 1m4pA3 ASN 66 HB2 0.29 -0.10 -0.20 -0.04 2.88 2.83 1m4pA3 ASN 66 HB3 0.20 -0.03 0.03 -0.04 2.79 2.95 1m4pA3 ASN 66 HD21 0.23 -0.18 -0.33 -0.04 7.03 6.71 1m4pA3 ASN 66 HD22 0.12 -0.02 -0.04 -0.04 7.74 7.75 1m4pA3 THR 67 H 0.08 0.19 0.03 -0.55 8.28 8.04 1m4pA3 THR 67 HA 0.12 0.34 0.69 -0.75 4.39 4.78 1m4pA3 THR 67 HB 0.02 -0.05 0.03 -0.04 4.32 4.28 1m4pA3 THR 67 HG23 0.04 0.03 -0.30 -0.04 1.22 0.94 1m4pA3 TYR 68 H 0.20 0.57 0.14 -0.55 8.29 8.65 1m4pA3 TYR 68 HA -0.04 0.13 0.76 -0.75 4.56 4.66 1m4pA3 TYR 68 HB2 -0.12 0.11 0.06 -0.04 3.06 3.07 1m4pA3 TYR 68 HB3 -0.07 -0.02 0.04 -0.04 2.98 2.90 1m4pA3 TYR 68 HD2 -0.10 -0.04 -0.08 -0.04 7.15 6.89 1m4pA3 TYR 68 HE2 -0.07 -0.02 -0.04 -0.04 6.85 6.68 1m4pA3 ASN 69 H 0.12 0.15 0.12 -0.55 8.53 8.38 1m4pA3 ASN 69 HA 0.03 0.41 0.93 -0.75 4.76 5.37 1m4pA3 ASN 69 HB2 0.02 -0.07 0.06 -0.04 2.88 2.85 1m4pA3 ASN 69 HB3 0.00 0.13 -0.08 -0.04 2.79 2.81 1m4pA3 ASN 69 HD21 -0.03 -0.03 0.05 -0.04 7.03 6.99 1m4pA3 ASN 69 HD22 -0.09 0.01 0.00 -0.04 7.74 7.62 1m4pA3 ILE 70 H 0.03 0.66 0.12 -0.55 8.25 8.51 1m4pA3 ILE 70 HA 0.04 0.20 0.99 -0.75 4.18 4.66 1m4pA3 ILE 70 HB 0.06 -0.02 -0.05 -0.04 1.89 1.83 1m4pA3 ILE 70 HG12 0.07 0.00 -0.05 -0.04 1.49 1.48 1m4pA3 ILE 70 HG13 0.03 0.03 0.07 -0.04 1.21 1.30 1m4pA3 ILE 70 HG23 0.12 0.02 -0.14 -0.04 0.93 0.90 1m4pA3 ILE 70 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 1m4pA3 PRO 71 HA 0.00 0.27 0.56 -0.51 4.44 4.77 1m4pA3 PRO 71 HB2 0.02 0.15 0.03 -0.04 2.28 2.44 1m4pA3 PRO 71 HB3 0.02 -0.06 0.02 -0.04 2.02 1.95 1m4pA3 PRO 71 HG2 0.03 0.01 -0.14 -0.04 2.03 1.89 1m4pA3 PRO 71 HG3 0.02 -0.03 0.08 -0.04 2.03 2.06 1m4pA3 PRO 71 HD2 0.03 0.06 0.18 -0.04 3.68 3.91 1m4pA3 PRO 71 HD3 0.03 0.23 0.23 -0.04 3.65 4.09 1m4pA3 ILE 72 H -0.03 0.42 0.42 -0.55 8.25 8.51 1m4pA3 ILE 72 HA -0.04 -0.00 0.78 -0.75 4.18 4.17 1m4pA3 ILE 72 HB -0.08 0.01 -0.10 -0.04 1.89 1.67 1m4pA3 ILE 72 HG12 0.04 -0.05 0.05 -0.04 1.49 1.49 1m4pA3 ILE 72 HG13 0.07 0.19 -0.33 -0.04 1.21 1.11 1m4pA3 ILE 72 HG23 -0.16 -0.02 -0.20 -0.04 0.93 0.51 1m4pA3 ILE 72 HD13 -0.23 -0.01 -0.13 -0.04 0.88 0.47 1m4pA3 CYS 73 H -0.37 0.70 0.34 -0.55 8.50 8.62 1m4pA3 CYS 73 HA -0.19 0.37 1.01 -0.75 4.58 5.01 1m4pA3 CYS 73 HB2 -0.50 -0.01 -0.07 -0.04 2.97 2.35 1m4pA3 CYS 73 HB3 -0.65 -0.04 -0.05 -0.04 2.97 2.19 1m4pA3 LEU 74 H -0.10 0.34 0.29 -0.55 8.37 8.36 1m4pA3 LEU 74 HA 0.05 0.35 1.14 -0.75 4.35 5.14 1m4pA3 LEU 74 HB2 -0.03 -0.08 -0.04 -0.04 1.64 1.46 1m4pA3 LEU 74 HB3 0.06 -0.00 -0.03 -0.04 1.64 1.62 1m4pA3 LEU 74 HG 0.03 -0.07 -0.04 -0.04 1.64 1.51 1m4pA3 LEU 74 HD13 0.12 -0.02 0.02 -0.04 0.93 1.02 1m4pA3 LEU 74 HD23 -0.08 0.04 -0.03 -0.04 0.89 0.78 1m4pA3 TRP 75 H 0.50 0.46 0.31 -0.55 7.97 8.69 1m4pA3 TRP 75 HA 0.12 0.20 0.96 -0.75 4.62 5.15 1m4pA3 TRP 75 HB2 0.18 -0.03 0.14 -0.04 3.23 3.48 1m4pA3 TRP 75 HB3 0.12 -0.00 0.01 -0.04 3.23 3.32 1m4pA3 TRP 75 HD1 0.55 -0.05 -0.26 -0.04 7.22 7.41 1m4pA3 TRP 75 HE1 0.31 -0.01 -0.14 -0.04 10.20 10.33 1m4pA3 TRP 75 HE3 0.13 -0.04 -0.07 -0.04 7.59 7.57 1m4pA3 TRP 75 HZ2 -0.00 -0.02 -0.14 -0.04 7.44 7.24 1m4pA3 TRP 75 HZ3 0.30 -0.02 -0.10 -0.04 7.13 7.27 1m4pA3 TRP 75 HH2 0.17 -0.07 -0.41 -0.04 7.19 6.83 1m4pA3 LEU 76 H 0.17 0.81 0.10 -0.55 8.37 8.90 1m4pA3 LEU 76 HA 0.18 0.09 0.81 -0.75 4.35 4.67 1m4pA3 LEU 76 HB2 0.10 -0.04 -0.25 -0.04 1.64 1.41 1m4pA3 LEU 76 HB3 0.18 0.05 -0.08 -0.04 1.64 1.75 1m4pA3 LEU 76 HG 0.12 -0.04 0.06 -0.04 1.64 1.73 1m4pA3 LEU 76 HD13 0.10 0.04 -0.23 -0.04 0.93 0.80 1m4pA3 LEU 76 HD23 0.09 -0.02 -0.08 -0.04 0.89 0.83 1m4pA3 LEU 77 H 0.13 0.08 0.08 -0.55 8.37 8.11 1m4pA3 LEU 77 HA 0.15 0.22 0.80 -0.75 4.35 4.78 1m4pA3 LEU 77 HB2 0.04 -0.05 0.03 -0.04 1.64 1.62 1m4pA3 LEU 77 HB3 -0.02 -0.16 0.24 -0.04 1.64 1.66 1m4pA3 LEU 77 HG 0.11 -0.03 -0.10 -0.04 1.64 1.59 1m4pA3 LEU 77 HD13 0.00 -0.02 0.07 -0.04 0.93 0.95 1m4pA3 LEU 77 HD23 0.04 0.01 0.07 -0.04 0.89 0.97 1m4pA3 ASP 78 H -0.23 0.15 0.20 -0.55 8.40 7.98 1m4pA3 ASP 78 HA -1.91 0.16 0.59 -0.75 4.63 2.71 1m4pA3 ASP 78 HB2 -0.43 -0.24 0.11 -0.04 2.71 2.11 1m4pA3 ASP 78 HB3 -0.72 0.18 0.20 -0.04 2.70 2.32 1m4pA3 THR 79 H -0.10 -0.01 0.16 -0.55 8.28 7.78 1m4pA3 THR 79 HA 0.05 0.15 0.46 -0.75 4.39 4.29 1m4pA3 THR 79 HB 0.09 0.08 -0.03 -0.04 4.32 4.42 1m4pA3 THR 79 HG23 0.05 -0.03 -0.13 -0.04 1.22 1.07 1m4pA3 TYR 80 H 0.07 -0.03 0.18 -0.55 8.29 7.96 1m4pA3 TYR 80 HA -0.20 0.31 0.49 -0.75 4.56 4.40 1m4pA3 TYR 80 HB2 -0.11 -0.08 0.11 -0.04 3.06 2.94 1m4pA3 TYR 80 HB3 -0.09 0.09 0.02 -0.04 2.98 2.96 1m4pA3 TYR 80 HD2 -0.16 -0.08 -0.21 -0.04 7.15 6.67 1m4pA3 TYR 80 HE2 -0.15 -0.00 -0.01 -0.04 6.85 6.65 1m4pA3 PRO 81 HA -0.31 0.04 0.38 -0.51 4.44 4.04 1m4pA3 PRO 81 HB2 -0.06 0.12 -0.03 -0.04 2.28 2.26 1m4pA3 PRO 81 HB3 -0.03 0.02 0.08 -0.04 2.02 2.06 1m4pA3 PRO 81 HG2 -0.00 0.13 -0.03 -0.04 2.03 2.09 1m4pA3 PRO 81 HG3 -0.01 0.05 0.04 -0.04 2.03 2.06 1m4pA3 PRO 81 HD2 0.01 0.06 0.05 -0.04 3.68 3.76 1m4pA3 PRO 81 HD3 -0.00 0.12 0.24 -0.04 3.65 3.96 1m4pA3 TYR 82 H -0.00 0.10 -0.35 -0.55 8.29 7.48 1m4pA3 TYR 82 HA -0.07 0.11 0.33 -0.75 4.56 4.18 1m4pA3 TYR 82 HB2 -0.16 -0.08 -0.59 -0.04 3.06 2.20 1m4pA3 TYR 82 HB3 -0.08 0.01 0.19 -0.04 2.98 3.06 1m4pA3 TYR 82 HD2 -0.16 -0.06 0.06 -0.04 7.15 6.95 1m4pA3 TYR 82 HE2 -0.09 -0.05 0.04 -0.04 6.85 6.71 1m4pA3 ASN 83 H 0.07 0.10 -0.12 -0.55 8.53 8.04 1m4pA3 ASN 83 HA 0.08 -0.00 0.31 -0.75 4.76 4.39 1m4pA3 ASN 83 HB2 0.10 -0.05 -0.27 -0.04 2.88 2.62 1m4pA3 ASN 83 HB3 0.07 0.24 0.26 -0.04 2.79 3.33 1m4pA3 ASN 83 HD21 0.07 0.03 -0.14 -0.04 7.03 6.95 1m4pA3 ASN 83 HD22 0.07 -0.07 -0.16 -0.04 7.74 7.53 1m4pA3 PRO 84 HA 0.05 0.18 0.48 -0.51 4.44 4.64 1m4pA3 PRO 84 HB2 0.15 0.04 -0.06 -0.04 2.28 2.36 1m4pA3 PRO 84 HB3 0.08 0.04 -0.02 -0.04 2.02 2.08 1m4pA3 PRO 84 HG2 0.19 0.33 -0.11 -0.04 2.03 2.40 1m4pA3 PRO 84 HG3 0.14 -0.08 -0.04 -0.04 2.03 2.02 1m4pA3 PRO 84 HD2 0.10 0.17 0.18 -0.04 3.68 4.09 1m4pA3 PRO 84 HD3 0.08 -0.03 0.11 -0.04 3.65 3.78 1m4pA3 PRO 85 HA 0.05 0.09 0.42 -0.51 4.44 4.48 1m4pA3 PRO 85 HB2 0.05 -0.01 0.23 -0.04 2.28 2.51 1m4pA3 PRO 85 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 1m4pA3 PRO 85 HG2 0.03 -0.01 0.07 -0.04 2.03 2.08 1m4pA3 PRO 85 HG3 0.03 0.09 0.08 -0.04 2.03 2.19 1m4pA3 PRO 85 HD2 0.02 0.02 0.10 -0.04 3.68 3.79 1m4pA3 PRO 85 HD3 0.04 0.44 0.34 -0.04 3.65 4.43 1m4pA3 ILE 86 H 0.13 0.71 -0.38 -0.55 8.25 8.17 1m4pA3 ILE 86 HA 0.10 0.21 0.91 -0.75 4.18 4.64 1m4pA3 ILE 86 HB 0.21 -0.01 0.09 -0.04 1.89 2.14 1m4pA3 ILE 86 HG12 -0.09 0.08 -0.15 -0.04 1.49 1.29 1m4pA3 ILE 86 HG13 0.01 -0.10 -0.41 -0.04 1.21 0.67 1m4pA3 ILE 86 HG23 -0.02 0.01 -0.10 -0.04 0.93 0.77 1m4pA3 ILE 86 HD13 -0.25 -0.01 -0.09 -0.04 0.88 0.49 1m4pA3 CYS 87 H 0.20 0.31 0.01 -0.55 8.50 8.47 1m4pA3 CYS 87 HA 0.13 0.26 1.14 -0.75 4.58 5.36 1m4pA3 CYS 87 HB2 0.06 0.02 -0.02 -0.04 2.97 2.99 1m4pA3 CYS 87 HB3 0.07 0.00 -0.02 -0.04 2.97 2.98 1m4pA3 PHE 88 H -0.27 0.64 0.34 -0.55 8.34 8.50 1m4pA3 PHE 88 HA 0.12 -0.06 0.79 -0.75 4.62 4.72 1m4pA3 PHE 88 HB2 0.08 0.12 -0.10 -0.04 3.15 3.20 1m4pA3 PHE 88 HB3 0.06 -0.01 -0.09 -0.04 3.06 2.97 1m4pA3 PHE 88 HD2 0.07 -0.05 -0.44 -0.04 7.28 6.82 1m4pA3 PHE 88 HE2 0.22 -0.01 -0.15 -0.04 7.38 7.40 1m4pA3 PHE 88 HZ 0.69 -0.02 -0.19 -0.04 7.32 7.75 1m4pA3 VAL 89 H 0.25 0.43 0.08 -0.55 8.24 8.44 1m4pA3 VAL 89 HA 0.07 0.05 0.83 -0.75 4.13 4.32 1m4pA3 VAL 89 HB 0.39 -0.03 0.09 -0.04 2.12 2.52 1m4pA3 VAL 89 HG13 0.13 -0.03 0.06 -0.04 0.97 1.09 1m4pA3 VAL 89 HG23 0.14 -0.02 0.01 -0.04 0.95 1.04 1m4pA3 LYS 90 H 0.06 0.29 -0.28 -0.55 8.42 7.93 1m4pA3 LYS 90 HA 0.12 0.26 0.88 -0.75 4.32 4.83 1m4pA3 LYS 90 HB2 0.04 -0.09 -0.05 -0.04 1.87 1.73 1m4pA3 LYS 90 HB3 0.08 0.02 0.02 -0.04 1.79 1.87 1m4pA3 LYS 90 HG2 0.17 0.00 -0.67 -0.04 1.46 0.92 1m4pA3 LYS 90 HG3 0.12 -0.03 -0.20 -0.04 1.46 1.31 1m4pA3 LYS 90 HD2 0.29 -0.06 -0.09 -0.04 1.69 1.78 1m4pA3 LYS 90 HD3 0.15 0.01 -0.04 -0.04 1.68 1.76 1m4pA3 LYS 90 HE2 0.17 0.08 0.07 -0.04 2.99 3.26 1m4pA3 LYS 90 HE3 0.39 0.15 -0.17 -0.04 2.99 3.32 1m4pA3 PRO 91 HA 0.02 0.07 0.52 -0.51 4.44 4.54 1m4pA3 PRO 91 HB2 -0.01 0.06 -0.03 -0.04 2.28 2.25 1m4pA3 PRO 91 HB3 -0.01 0.03 0.03 -0.04 2.02 2.03 1m4pA3 PRO 91 HG2 0.02 0.07 -0.08 -0.04 2.03 2.00 1m4pA3 PRO 91 HG3 0.02 0.01 -0.08 -0.04 2.03 1.94 1m4pA3 PRO 91 HD2 0.07 0.17 0.05 -0.04 3.68 3.93 1m4pA3 PRO 91 HD3 0.09 0.06 -0.66 -0.04 3.65 3.10 1m4pA3 THR 92 H -0.00 0.04 0.13 -0.55 8.28 7.89 1m4pA3 THR 92 HA 0.01 0.23 0.59 -0.75 4.39 4.47 1m4pA3 THR 92 HB 0.00 -0.11 0.23 -0.04 4.32 4.40 1m4pA3 THR 92 HG23 0.01 0.06 0.04 -0.04 1.22 1.29 1m4pA3 SER 93 H 0.00 0.10 0.20 -0.55 8.46 8.21 1m4pA3 SER 93 HA -0.01 0.29 0.84 -0.75 4.49 4.86 1m4pA3 SER 93 HB2 0.00 -0.04 0.10 -0.04 3.95 3.98 1m4pA3 SER 93 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.91 1m4pA3 SER 94 H -0.01 -0.07 0.08 -0.55 8.46 7.92 1m4pA3 SER 94 HA -0.02 0.26 0.82 -0.75 4.49 4.80 1m4pA3 SER 94 HB2 -0.01 -0.07 0.10 -0.04 3.95 3.93 1m4pA3 SER 94 HB3 -0.01 -0.00 0.04 -0.04 3.93 3.92 1m4pA3 MET 95 H -0.03 -0.09 -0.48 -0.55 8.47 7.32 1m4pA3 MET 95 HA -0.08 0.10 0.52 -0.75 4.52 4.31 1m4pA3 MET 95 HB2 -0.04 -0.17 -0.03 -0.04 2.15 1.87 1m4pA3 MET 95 HB3 -0.08 0.06 -0.06 -0.04 2.03 1.91 1m4pA3 MET 95 HG2 -0.08 0.13 0.05 -0.04 2.63 2.70 1m4pA3 MET 95 HG3 -0.03 -0.08 0.03 -0.04 2.56 2.44 1m4pA3 MET 95 HE3 0.01 0.02 0.10 -0.04 2.10 2.18 1m4pA3 THR 96 H -0.21 0.26 -0.20 -0.55 8.28 7.59 1m4pA3 THR 96 HA -0.16 0.06 0.60 -0.75 4.39 4.13 1m4pA3 THR 96 HB -0.75 0.32 0.02 -0.04 4.32 3.86 1m4pA3 THR 96 HG23 -0.26 0.01 -0.09 -0.04 1.22 0.84 1m4pA3 ILE 97 H -0.10 0.13 0.03 -0.55 8.25 7.75 1m4pA3 ILE 97 HA -0.10 0.15 0.60 -0.75 4.18 4.08 1m4pA3 ILE 97 HB -0.04 0.02 0.05 -0.04 1.89 1.88 1m4pA3 ILE 97 HG12 -0.00 -0.07 -0.09 -0.04 1.49 1.29 1m4pA3 ILE 97 HG13 -0.03 0.15 0.08 -0.04 1.21 1.36 1m4pA3 ILE 97 HG23 -0.02 0.02 -0.14 -0.04 0.93 0.75 1m4pA3 ILE 97 HD13 0.02 -0.07 -0.15 -0.04 0.88 0.64 1m4pA3 LYS 98 H -0.03 0.37 0.06 -0.55 8.42 8.26 1m4pA3 LYS 98 HA 0.04 0.15 0.92 -0.75 4.32 4.67 1m4pA3 LYS 98 HB2 0.18 0.01 -0.12 -0.04 1.87 1.90 1m4pA3 LYS 98 HB3 0.06 0.14 0.06 -0.04 1.79 2.01 1m4pA3 LYS 98 HG2 0.08 0.13 -0.24 -0.04 1.46 1.39 1m4pA3 LYS 98 HG3 0.15 -0.04 -0.03 -0.04 1.46 1.49 1m4pA3 LYS 98 HD2 0.08 0.15 0.01 -0.04 1.69 1.89 1m4pA3 LYS 98 HD3 0.07 -0.08 -0.10 -0.04 1.68 1.53 1m4pA3 LYS 98 HE2 0.07 -0.01 -0.07 -0.04 2.99 2.94 1m4pA3 LYS 98 HE3 0.05 -0.03 -0.03 -0.04 2.99 2.95 1m4pA3 THR 99 H 0.04 0.16 -0.02 -0.55 8.28 7.91 1m4pA3 THR 99 HA 0.07 -0.04 0.29 -0.75 4.39 3.96 1m4pA3 THR 99 HB 0.05 0.10 -0.00 -0.04 4.32 4.42 1m4pA3 THR 99 HG23 0.02 -0.03 -0.26 -0.04 1.22 0.91 1m4pA3 GLY 100 H 0.13 0.44 0.20 -0.55 8.43 8.66 1m4pA3 GLY 100 HA2 0.07 0.04 0.32 -0.51 4.01 3.93 1m4pA3 GLY 100 HA3 0.07 0.10 0.59 -0.51 4.01 4.26 1m4pA3 LYS 101 H -0.01 0.19 0.08 -0.55 8.42 8.13 1m4pA3 LYS 101 HA -0.08 0.23 0.82 -0.75 4.32 4.54 1m4pA3 LYS 101 HB2 -0.15 0.00 0.19 -0.04 1.87 1.87 1m4pA3 LYS 101 HB3 -0.21 0.01 0.26 -0.04 1.79 1.80 1m4pA3 LYS 101 HG2 -0.08 0.03 0.05 -0.04 1.46 1.42 1m4pA3 LYS 101 HG3 -0.03 -0.05 -0.05 -0.04 1.46 1.29 1m4pA3 LYS 101 HD2 -0.07 0.01 0.06 -0.04 1.69 1.66 1m4pA3 LYS 101 HD3 -0.04 -0.01 0.03 -0.04 1.68 1.62 1m4pA3 LYS 101 HE2 -0.03 0.00 0.05 -0.04 2.99 2.97 1m4pA3 LYS 101 HE3 -0.02 0.00 0.03 -0.04 2.99 2.95 1m4pA3 HIS 102 H 0.12 0.21 -0.54 -0.55 8.41 7.65 1m4pA3 HIS 102 HA 0.11 0.04 0.45 -0.75 4.63 4.47 1m4pA3 HIS 102 HB2 0.02 -0.02 -0.19 -0.04 3.26 3.03 1m4pA3 HIS 102 HB3 0.02 0.00 -0.13 -0.04 3.20 3.06 1m4pA3 HIS 102 HD2 0.11 -0.13 0.02 -0.04 6.97 6.93 1m4pA3 HIS 102 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.63 1m4pA3 VAL 103 H 0.18 0.05 0.08 -0.55 8.24 8.00 1m4pA3 VAL 103 HA 0.22 0.23 0.90 -0.75 4.13 4.73 1m4pA3 VAL 103 HB 0.08 -0.01 -0.17 -0.04 2.12 1.98 1m4pA3 VAL 103 HG13 0.09 -0.00 -0.07 -0.04 0.97 0.94 1m4pA3 VAL 103 HG23 0.01 0.09 -0.12 -0.04 0.95 0.89 1m4pA3 ASP 104 H 0.11 -0.06 0.10 -0.55 8.40 8.00 1m4pA3 ASP 104 HA 0.03 0.32 1.09 -0.75 4.63 5.31 1m4pA3 ASP 104 HB2 0.03 0.22 0.02 -0.04 2.71 2.93 1m4pA3 ASP 104 HB3 -0.05 -0.23 0.10 -0.04 2.70 2.47 1m4pA3 ALA 105 H 0.03 -0.19 0.19 -0.55 8.40 7.88 1m4pA3 ALA 105 HA 0.01 0.10 0.32 -0.75 4.34 4.02 1m4pA3 ALA 105 HB3 -0.02 0.03 -0.06 -0.04 1.41 1.32 1m4pA3 ASN 106 H 0.01 0.12 0.17 -0.55 8.53 8.28 1m4pA3 ASN 106 HA 0.02 0.26 0.66 -0.75 4.76 4.94 1m4pA3 ASN 106 HB2 -0.01 -0.02 0.14 -0.04 2.88 2.96 1m4pA3 ASN 106 HB3 0.01 -0.01 0.09 -0.04 2.79 2.85 1m4pA3 ASN 106 HD21 -0.02 -0.01 0.05 -0.04 7.03 7.02 1m4pA3 ASN 106 HD22 -0.01 0.02 0.03 -0.04 7.74 7.74 1m4pA3 GLY 107 H 0.06 -0.23 -0.31 -0.55 8.43 7.40 1m4pA3 GLY 107 HA2 0.09 0.04 0.27 -0.51 4.01 3.89 1m4pA3 GLY 107 HA3 0.11 0.38 0.66 -0.51 4.01 4.65 1m4pA3 LYS 108 H 0.10 -0.03 -0.45 -0.55 8.42 7.48 1m4pA3 LYS 108 HA 0.26 0.02 0.52 -0.75 4.32 4.36 1m4pA3 LYS 108 HB2 0.08 0.14 0.05 -0.04 1.87 2.09 1m4pA3 LYS 108 HB3 0.04 0.03 0.05 -0.04 1.79 1.87 1m4pA3 LYS 108 HG2 0.06 -0.31 0.09 -0.04 1.46 1.27 1m4pA3 LYS 108 HG3 0.07 0.15 -0.12 -0.04 1.46 1.51 1m4pA3 LYS 108 HD2 -0.02 0.08 0.01 -0.04 1.69 1.71 1m4pA3 LYS 108 HD3 -0.02 -0.18 0.04 -0.04 1.68 1.48 1m4pA3 LYS 108 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.85 1m4pA3 LYS 108 HE3 -0.02 0.08 -0.03 -0.04 2.99 2.99 1m4pA3 ILE 109 H 0.26 0.29 0.46 -0.55 8.25 8.71 1m4pA3 ILE 109 HA 0.30 0.17 0.53 -0.75 4.18 4.42 1m4pA3 ILE 109 HB 0.21 0.21 0.23 -0.04 1.89 2.50 1m4pA3 ILE 109 HG12 0.44 0.10 0.03 -0.04 1.49 2.01 1m4pA3 ILE 109 HG13 0.25 -0.09 -0.04 -0.04 1.21 1.29 1m4pA3 ILE 109 HG23 0.24 -0.02 -0.10 -0.04 0.93 1.01 1m4pA3 ILE 109 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.72 1m4pA3 TYR 110 H 0.30 0.63 0.03 -0.55 8.29 8.70 1m4pA3 TYR 110 HA 0.15 0.07 0.73 -0.75 4.56 4.76 1m4pA3 TYR 110 HB2 0.09 0.01 -0.27 -0.04 3.06 2.84 1m4pA3 TYR 110 HB3 0.10 -0.02 -0.38 -0.04 2.98 2.63 1m4pA3 TYR 110 HD2 0.06 0.18 0.05 -0.04 7.15 7.40 1m4pA3 TYR 110 HE2 0.02 -0.01 -0.00 -0.04 6.85 6.82 1m4pA3 LEU 111 H 0.09 0.25 0.06 -0.55 8.37 8.22 1m4pA3 LEU 111 HA -0.24 0.11 0.33 -0.75 4.35 3.80 1m4pA3 LEU 111 HB2 -0.13 0.14 -0.09 -0.04 1.64 1.52 1m4pA3 LEU 111 HB3 0.00 0.09 -0.74 -0.04 1.64 0.94 1m4pA3 LEU 111 HG 0.22 0.10 -0.11 -0.04 1.64 1.81 1m4pA3 LEU 111 HD13 0.24 -0.07 -0.18 -0.04 0.93 0.88 1m4pA3 LEU 111 HD23 0.08 -0.07 -0.61 -0.04 0.89 0.26 1m4pA3 PRO 112 HA 0.17 -0.01 0.52 -0.51 4.44 4.60 1m4pA3 PRO 112 HB2 0.06 0.05 0.11 -0.04 2.28 2.46 1m4pA3 PRO 112 HB3 0.09 0.04 0.07 -0.04 2.02 2.17 1m4pA3 PRO 112 HG2 -0.01 0.06 0.13 -0.04 2.03 2.17 1m4pA3 PRO 112 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 1m4pA3 PRO 112 HD2 -0.08 0.21 0.14 -0.04 3.68 3.91 1m4pA3 PRO 112 HD3 -0.12 0.12 0.16 -0.04 3.65 3.78 1m4pA3 TYR 113 H -0.33 0.05 0.25 -0.55 8.29 7.72 1m4pA3 TYR 113 HA -0.03 0.21 0.71 -0.75 4.56 4.69 1m4pA3 TYR 113 HB2 -0.00 0.14 -0.16 -0.04 3.06 2.99 1m4pA3 TYR 113 HB3 -0.07 0.03 -0.12 -0.04 2.98 2.78 1m4pA3 TYR 113 HD2 -0.01 0.00 -0.06 -0.04 7.15 7.05 1m4pA3 TYR 113 HE2 -0.04 -0.02 -0.06 -0.04 6.85 6.70 1m4pA3 LEU 114 H -0.60 0.23 0.20 -0.55 8.37 7.66 1m4pA3 LEU 114 HA -0.60 0.09 0.57 -0.75 4.35 3.66 1m4pA3 LEU 114 HB2 -0.57 0.03 0.10 -0.04 1.64 1.15 1m4pA3 LEU 114 HB3 -0.43 0.05 0.15 -0.04 1.64 1.36 1m4pA3 LEU 114 HG -0.14 -0.03 0.08 -0.04 1.64 1.52 1m4pA3 LEU 114 HD13 -0.11 0.01 0.00 -0.04 0.93 0.79 1m4pA3 LEU 114 HD23 0.07 0.02 -0.05 -0.04 0.89 0.89 1m4pA3 HIS 115 H -0.88 -0.03 -0.16 -0.55 8.41 6.80 1m4pA3 HIS 115 HA -0.02 0.24 0.66 -0.75 4.63 4.76 1m4pA3 HIS 115 HB2 -0.00 0.05 0.16 -0.04 3.26 3.43 1m4pA3 HIS 115 HB3 -0.01 0.06 0.06 -0.04 3.20 3.26 1m4pA3 HIS 115 HD2 -0.01 -0.00 -0.02 -0.04 6.97 6.89 1m4pA3 HIS 115 HE1 0.02 0.07 0.03 -0.04 7.75 7.84 1m4pA3 GLU 116 H 0.03 0.12 -0.89 -0.55 8.60 7.31 1m4pA3 GLU 116 HA 0.10 0.24 0.84 -0.75 4.29 4.71 1m4pA3 GLU 116 HB2 0.10 -0.06 -0.34 -0.04 2.09 1.76 1m4pA3 GLU 116 HB3 0.18 0.04 0.04 -0.04 1.99 2.22 1m4pA3 GLU 116 HG2 0.16 0.02 -0.10 -0.04 2.34 2.38 1m4pA3 GLU 116 HG3 0.11 0.01 -0.06 -0.04 2.34 2.36 1m4pA3 TRP 117 H 0.30 0.21 0.07 -0.55 7.97 7.99 1m4pA3 TRP 117 HA 0.09 0.12 0.43 -0.75 4.62 4.50 1m4pA3 TRP 117 HB2 0.07 0.06 0.17 -0.04 3.23 3.49 1m4pA3 TRP 117 HB3 0.03 -0.14 0.26 -0.04 3.23 3.34 1m4pA3 TRP 117 HD1 0.04 -0.01 0.17 -0.04 7.22 7.37 1m4pA3 TRP 117 HE1 -0.12 -0.14 0.18 -0.04 10.20 10.08 1m4pA3 TRP 117 HE3 0.10 0.03 -0.01 -0.04 7.59 7.67 1m4pA3 TRP 117 HZ2 -0.68 -0.02 -0.01 -0.04 7.44 6.69 1m4pA3 TRP 117 HZ3 0.09 0.02 -0.01 -0.04 7.13 7.18 1m4pA3 TRP 117 HH2 -0.15 0.00 -0.01 -0.04 7.19 7.00 1m4pA3 LYS 118 H 0.21 0.09 0.11 -0.55 8.42 8.26 1m4pA3 LYS 118 HA -0.02 -0.03 0.32 -0.75 4.32 3.85 1m4pA3 LYS 118 HB2 -0.02 0.11 -0.02 -0.04 1.87 1.90 1m4pA3 LYS 118 HB3 -0.07 0.16 -0.27 -0.04 1.79 1.57 1m4pA3 LYS 118 HG2 -0.09 0.00 0.02 -0.04 1.46 1.35 1m4pA3 LYS 118 HG3 -0.12 -0.02 0.06 -0.04 1.46 1.34 1m4pA3 LYS 118 HD2 -0.03 0.00 0.05 -0.04 1.69 1.67 1m4pA3 LYS 118 HD3 -0.03 -0.02 0.00 -0.04 1.68 1.60 1m4pA3 LYS 118 HE2 -0.05 -0.03 0.00 -0.04 2.99 2.87 1m4pA3 LYS 118 HE3 -0.12 -0.02 -0.01 -0.04 2.99 2.80 1m4pA3 HIS 119 H -0.50 0.06 -0.30 -0.55 8.41 7.13 1m4pA3 HIS 119 HA -0.62 0.17 0.28 -0.75 4.63 3.71 1m4pA3 HIS 119 HB2 -1.32 0.18 -0.14 -0.04 3.26 1.94 1m4pA3 HIS 119 HB3 -0.31 -0.13 -0.83 -0.04 3.20 1.88 1m4pA3 HIS 119 HD2 -0.19 -0.04 -0.09 -0.04 6.97 6.61 1m4pA3 HIS 119 HE1 -0.64 0.00 -0.01 -0.04 7.75 7.05 1m4pA3 PRO 120 HA -0.08 -0.19 0.05 -0.51 4.44 3.72 1m4pA3 PRO 120 HB2 0.06 0.10 -0.17 -0.04 2.28 2.23 1m4pA3 PRO 120 HB3 -0.02 0.06 -0.06 -0.04 2.02 1.96 1m4pA3 PRO 120 HG2 -0.02 0.01 0.02 -0.04 2.03 2.00 1m4pA3 PRO 120 HG3 -0.14 0.10 -0.00 -0.04 2.03 1.95 1m4pA3 PRO 120 HD2 -0.10 0.01 0.19 -0.04 3.68 3.75 1m4pA3 PRO 120 HD3 -0.22 0.21 0.21 -0.04 3.65 3.81 1m4pA3 GLN 121 H 0.05 0.23 -0.06 -0.55 8.47 8.14 1m4pA3 GLN 121 HA 0.11 0.03 0.34 -0.75 4.36 4.09 1m4pA3 GLN 121 HB2 0.14 0.03 -0.10 -0.04 2.15 2.18 1m4pA3 GLN 121 HB3 0.31 0.09 -0.07 -0.04 2.02 2.30 1m4pA3 GLN 121 HG2 0.13 0.01 -0.04 -0.04 2.40 2.45 1m4pA3 GLN 121 HG3 0.25 -0.03 -0.18 -0.04 2.39 2.39 1m4pA3 GLN 121 HE21 0.06 -0.01 -0.01 -0.04 6.97 6.97 1m4pA3 GLN 121 HE22 0.09 0.02 -0.02 -0.04 7.69 7.74 1m4pA3 SER 122 H 0.58 0.68 0.46 -0.55 8.46 9.63 1m4pA3 SER 122 HA 0.13 -0.01 0.31 -0.75 4.49 4.17 1m4pA3 SER 122 HB2 0.29 0.06 0.15 -0.04 3.95 4.41 1m4pA3 SER 122 HB3 0.25 -0.01 -0.09 -0.04 3.93 4.04 1m4pA3 ASP 123 H 0.06 0.03 0.21 -0.55 8.40 8.16 1m4pA3 ASP 123 HA 0.07 0.34 0.88 -0.75 4.63 5.16 1m4pA3 ASP 123 HB2 0.03 -0.16 0.04 -0.04 2.71 2.59 1m4pA3 ASP 123 HB3 0.03 -0.04 0.16 -0.04 2.70 2.81 1m4pA3 LEU 124 H 0.05 0.25 0.13 -0.55 8.37 8.25 1m4pA3 LEU 124 HA 0.07 0.10 0.33 -0.75 4.35 4.10 1m4pA3 LEU 124 HB2 0.04 -0.01 0.18 -0.04 1.64 1.80 1m4pA3 LEU 124 HB3 0.06 0.09 -0.01 -0.04 1.64 1.73 1m4pA3 LEU 124 HG 0.06 0.04 -0.01 -0.04 1.64 1.69 1m4pA3 LEU 124 HD13 0.08 0.02 -0.03 -0.04 0.93 0.95 1m4pA3 LEU 124 HD23 0.07 -0.00 0.01 -0.04 0.89 0.92 1m4pA3 LEU 125 H 0.03 0.10 -0.20 -0.55 8.37 7.76 1m4pA3 LEU 125 HA 0.09 0.11 0.37 -0.75 4.35 4.16 1m4pA3 LEU 125 HB2 0.00 -0.04 0.08 -0.04 1.64 1.64 1m4pA3 LEU 125 HB3 0.01 0.05 -0.04 -0.04 1.64 1.62 1m4pA3 LEU 125 HG -0.00 0.06 -0.02 -0.04 1.64 1.63 1m4pA3 LEU 125 HD13 -0.11 0.01 -0.07 -0.04 0.93 0.72 1m4pA3 LEU 125 HD23 -0.05 0.02 -0.06 -0.04 0.89 0.76 1m4pA3 GLY 126 H 0.03 -0.01 -0.15 -0.55 8.43 7.76 1m4pA3 GLY 126 HA2 -0.01 0.08 0.38 -0.51 4.01 3.96 1m4pA3 GLY 126 HA3 0.01 -0.07 0.35 -0.51 4.01 3.79 1m4pA3 LEU 127 H 0.07 0.74 -0.19 -0.55 8.37 8.44 1m4pA3 LEU 127 HA 0.18 0.01 0.38 -0.75 4.35 4.17 1m4pA3 LEU 127 HB2 0.09 -0.05 -0.08 -0.04 1.64 1.56 1m4pA3 LEU 127 HB3 0.08 0.13 0.13 -0.04 1.64 1.94 1m4pA3 LEU 127 HG 0.18 -0.04 -0.08 -0.04 1.64 1.66 1m4pA3 LEU 127 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.80 1m4pA3 LEU 127 HD23 0.06 0.01 -0.13 -0.04 0.89 0.79 1m4pA3 ILE 128 H 0.07 0.74 0.06 -0.55 8.25 8.58 1m4pA3 ILE 128 HA -0.05 0.01 0.40 -0.75 4.18 3.78 1m4pA3 ILE 128 HB 0.18 0.09 0.13 -0.04 1.89 2.25 1m4pA3 ILE 128 HG12 -0.06 -0.01 -0.05 -0.04 1.49 1.33 1m4pA3 ILE 128 HG13 0.00 -0.05 -0.04 -0.04 1.21 1.09 1m4pA3 ILE 128 HG23 -0.20 -0.01 -0.11 -0.04 0.93 0.57 1m4pA3 ILE 128 HD13 0.19 0.03 -0.10 -0.04 0.88 0.96 1m4pA3 GLN 129 H 0.03 0.70 -0.22 -0.55 8.47 8.44 1m4pA3 GLN 129 HA -0.00 0.04 0.38 -0.75 4.36 4.03 1m4pA3 GLN 129 HB2 0.02 0.10 0.03 -0.04 2.15 2.26 1m4pA3 GLN 129 HB3 -0.03 0.05 0.13 -0.04 2.02 2.13 1m4pA3 GLN 129 HG2 -0.03 -0.00 -0.07 -0.04 2.40 2.25 1m4pA3 GLN 129 HG3 0.00 0.02 0.03 -0.04 2.39 2.39 1m4pA3 GLN 129 HE21 0.01 0.04 -0.04 -0.04 6.97 6.95 1m4pA3 GLN 129 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.57 1m4pA3 VAL 130 H -0.04 0.68 -0.06 -0.55 8.24 8.27 1m4pA3 VAL 130 HA -0.14 0.04 0.48 -0.75 4.13 3.75 1m4pA3 VAL 130 HB -0.03 0.14 0.22 -0.04 2.12 2.40 1m4pA3 VAL 130 HG13 -0.73 -0.02 -0.09 -0.04 0.97 0.09 1m4pA3 VAL 130 HG23 -0.11 0.00 0.05 -0.04 0.95 0.85 1m4pA3 MET 131 H -0.13 0.56 -0.14 -0.55 8.47 8.21 1m4pA3 MET 131 HA -0.31 0.03 0.45 -0.75 4.52 3.93 1m4pA3 MET 131 HB2 -0.12 0.13 0.11 -0.04 2.15 2.22 1m4pA3 MET 131 HB3 -0.29 0.08 0.01 -0.04 2.03 1.78 1m4pA3 MET 131 HG2 -0.91 -0.03 0.04 -0.04 2.63 1.69 1m4pA3 MET 131 HG3 -0.23 -0.03 -0.02 -0.04 2.56 2.24 1m4pA3 MET 131 HE3 -0.09 -0.01 -0.10 -0.04 2.10 1.85 1m4pA3 ILE 132 H -0.12 0.73 -0.17 -0.55 8.25 8.14 1m4pA3 ILE 132 HA -0.06 0.02 0.36 -0.75 4.18 3.74 1m4pA3 ILE 132 HB -0.06 0.10 0.20 -0.04 1.89 2.09 1m4pA3 ILE 132 HG12 -0.11 -0.01 -0.06 -0.04 1.49 1.27 1m4pA3 ILE 132 HG13 -0.17 -0.03 -0.02 -0.04 1.21 0.96 1m4pA3 ILE 132 HG23 -0.02 -0.00 -0.10 -0.04 0.93 0.77 1m4pA3 ILE 132 HD13 -0.12 -0.03 -0.14 -0.04 0.88 0.55 1m4pA3 VAL 133 H -0.08 0.36 -0.37 -0.55 8.24 7.60 1m4pA3 VAL 133 HA -0.02 0.09 0.55 -0.75 4.13 3.99 1m4pA3 VAL 133 HB -0.09 0.13 0.18 -0.04 2.12 2.30 1m4pA3 VAL 133 HG13 -0.05 -0.03 -0.01 -0.04 0.97 0.84 1m4pA3 VAL 133 HG23 -0.05 -0.02 0.01 -0.04 0.95 0.85 1m4pA3 VAL 134 H -0.09 0.34 -0.18 -0.55 8.24 7.76 1m4pA3 VAL 134 HA -0.05 0.05 0.55 -0.75 4.13 3.93 1m4pA3 VAL 134 HB -0.07 0.00 0.23 -0.04 2.12 2.24 1m4pA3 VAL 134 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.82 1m4pA3 VAL 134 HG23 -0.15 -0.03 -0.02 -0.04 0.95 0.71 1m4pA3 PHE 135 H 0.17 1.02 0.08 -0.55 8.34 9.05 1m4pA3 PHE 135 HA -0.14 0.12 0.52 -0.75 4.62 4.38 1m4pA3 PHE 135 HB2 -0.07 0.17 0.08 -0.04 3.15 3.28 1m4pA3 PHE 135 HB3 -0.05 -0.06 0.05 -0.04 3.06 2.95 1m4pA3 PHE 135 HD2 -0.09 -0.05 -0.13 -0.04 7.28 6.97 1m4pA3 PHE 135 HE2 0.02 -0.02 -0.06 -0.04 7.38 7.28 1m4pA3 PHE 135 HZ 0.06 -0.02 -0.05 -0.04 7.32 7.28 1m4pA3 GLY 136 H 0.05 -0.07 -0.89 -0.55 8.43 6.97 1m4pA3 GLY 136 HA2 0.09 0.10 0.69 -0.51 4.01 4.38 1m4pA3 GLY 136 HA3 0.05 0.10 0.34 -0.51 4.01 3.99 1m4pA3 ASP 137 H -0.01 0.52 0.01 -0.55 8.40 8.38 1m4pA3 ASP 137 HA -0.04 -0.01 0.42 -0.75 4.63 4.24 1m4pA3 ASP 137 HB2 -0.03 0.33 0.25 -0.04 2.71 3.22 1m4pA3 ASP 137 HB3 -0.03 -0.03 -0.04 -0.04 2.70 2.56 1m4pA3 GLU 138 H -0.05 0.32 -0.32 -0.55 8.60 8.00 1m4pA3 GLU 138 HA -0.03 0.18 0.90 -0.75 4.29 4.58 1m4pA3 GLU 138 HB2 -0.17 0.08 0.01 -0.04 2.09 1.97 1m4pA3 GLU 138 HB3 -0.14 -0.00 -0.18 -0.04 1.99 1.62 1m4pA3 GLU 138 HG2 -0.00 0.01 0.04 -0.04 2.34 2.35 1m4pA3 GLU 138 HG3 0.01 -0.01 -0.16 -0.04 2.34 2.13 1m4pA3 PRO 139 HA -0.03 0.23 0.54 -0.51 4.44 4.66 1m4pA3 PRO 139 HB2 0.23 -0.15 0.07 -0.04 2.28 2.40 1m4pA3 PRO 139 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 1m4pA3 PRO 139 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 1m4pA3 PRO 139 HG3 -0.09 0.04 0.07 -0.04 2.03 2.00 1m4pA3 PRO 139 HD2 -0.02 0.07 0.15 -0.04 3.68 3.84 1m4pA3 PRO 139 HD3 -0.01 0.20 0.17 -0.04 3.65 3.97 1m4pA3 PRO 140 HA -0.43 0.11 0.47 -0.51 4.44 4.08 1m4pA3 PRO 140 HB2 -0.61 -0.03 -0.03 -0.04 2.28 1.56 1m4pA3 PRO 140 HB3 -2.07 0.02 0.06 -0.04 2.02 -0.02 1m4pA3 PRO 140 HG2 -0.12 -0.06 0.05 -0.04 2.03 1.86 1m4pA3 PRO 140 HG3 -0.19 0.11 0.16 -0.04 2.03 2.07 1m4pA3 PRO 140 HD2 -0.10 -0.09 0.21 -0.04 3.68 3.66 1m4pA3 PRO 140 HD3 -0.12 0.75 0.46 -0.04 3.65 4.69 1m4pA3 VAL 141 H -0.09 0.10 -0.19 -0.55 8.24 7.51 1m4pA3 VAL 141 HA -0.13 0.24 0.41 -0.75 4.13 3.90 1m4pA3 VAL 141 HB -0.08 0.18 -0.07 -0.04 2.12 2.11 1m4pA3 VAL 141 HG13 -0.05 -0.02 -0.10 -0.04 0.97 0.75 1m4pA3 VAL 141 HG23 -0.11 -0.06 -0.29 -0.04 0.95 0.45 1m4pA3 PHE 142 H 0.17 0.13 -0.03 -0.55 8.34 8.05 1m4pA3 PHE 142 HA -0.15 -0.04 0.43 -0.75 4.62 4.11 1m4pA3 PHE 142 HB2 -0.13 0.04 0.07 -0.04 3.15 3.08 1m4pA3 PHE 142 HB3 -0.11 -0.05 0.13 -0.04 3.06 2.99 1m4pA3 PHE 142 HD2 -0.06 0.12 -0.14 -0.04 7.28 7.17 1m4pA3 PHE 142 HE2 -0.02 -0.02 -0.09 -0.04 7.38 7.20 1m4pA3 PHE 142 HZ -0.02 -0.03 -0.06 -0.04 7.32 7.17 1m4pA3 SER 143 H -0.03 0.03 0.22 -0.55 8.46 8.13 1m4pA3 SER 143 HA -0.17 0.09 0.56 -0.75 4.49 4.22 1m4pA3 SER 143 HB2 -0.04 -0.06 0.12 -0.04 3.95 3.93 1m4pA3 SER 143 HB3 0.01 -0.03 0.13 -0.04 3.93 3.99 1m4pA3 ARG 144 H -0.03 0.24 0.18 -0.55 8.46 8.30 1m4pA3 ARG 144 HA 0.09 0.26 0.98 -0.75 4.34 4.91 1m4pA3 ARG 144 HB2 0.05 0.02 0.04 -0.04 1.90 1.98 1m4pA3 ARG 144 HB3 0.02 0.04 -0.07 -0.04 1.80 1.74 1m4pA3 ARG 144 HG2 -0.01 -0.01 0.11 -0.04 1.67 1.72 1m4pA3 ARG 144 HG3 0.01 -0.04 -0.21 -0.04 1.67 1.39 1m4pA3 ARG 144 HD2 -0.00 -0.00 -0.03 -0.04 3.22 3.14 1m4pA3 ARG 144 HD3 -0.03 0.10 -0.01 -0.04 3.22 3.23 1m4pA3 PRO 145 HA 0.03 0.15 0.34 -0.51 4.44 4.45 1m4pA3 PRO 145 HB2 0.03 0.02 0.07 -0.04 2.28 2.35 1m4pA3 PRO 145 HB3 0.04 0.03 0.03 -0.04 2.02 2.08 1m4pA3 PRO 145 HG2 0.03 0.03 0.06 -0.04 2.03 2.11 1m4pA3 PRO 145 HG3 0.04 0.05 0.04 -0.04 2.03 2.12 1m4pA3 PRO 145 HD2 0.05 0.11 0.14 -0.04 3.68 3.94 1m4pA3 PRO 145 HD3 0.07 0.20 0.18 -0.04 3.65 4.05