============================================================================= 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. PHE 23 1.000 -7.529 -49.722 -48.705 -99.200 -91.000 TRP 30 1.040 -16.455 -50.397 -52.967 -99.200 -91.000 TRP6 30 1.020 -18.439 -51.296 -53.837 -99.200 -91.000 TYR 36 0.840 -16.394 -66.167 -51.832 -99.200 -91.000 TRP 38 1.040 -15.203 -56.720 -57.979 -99.200 -91.000 TRP6 38 1.020 -14.341 -55.656 -56.096 -99.200 -91.000 TRP 39 1.040 -19.491 -60.243 -51.524 -99.200 -91.000 TRP6 39 1.020 -21.555 -59.332 -50.959 -99.200 -91.000 TYR 44 0.840 -14.542 -60.052 -37.335 -99.200 -91.000 HIS 46 0.900 -9.771 -64.329 -37.107 -99.200 -91.000 PHE 48 1.000 -6.898 -66.748 -33.870 -99.200 -91.000 PHE 52 1.000 -7.123 -56.812 -39.026 -99.200 -91.000 HIS 63 0.900 -7.447 -61.273 -38.656 -99.200 -91.000 PHE 66 1.000 -15.553 -60.981 -49.173 -99.200 -91.000 PHE 67 1.000 -20.852 -54.914 -44.110 -99.200 -91.000 TRP 75 1.040 -6.970 -65.059 -41.260 -99.200 -91.000 TRP6 75 1.020 -5.329 -63.420 -40.883 -99.200 -91.000 TYR 84 0.840 -18.520 -48.595 -49.900 -99.200 -91.000 HIS 97 0.900 -13.789 -50.634 -63.395 -99.200 -91.000 PHE 98 1.000 -15.083 -50.753 -56.651 -99.200 -91.000 TYR 99 0.840 -24.596 -51.614 -61.143 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gfuA4 LYS 68 HA 0.01 0.01 0.20 -0.75 4.32 3.79 2gfuA4 LYS 68 HB2 -0.02 -0.09 0.06 -0.04 1.87 1.77 2gfuA4 LYS 68 HB3 -0.01 -0.08 -0.02 -0.04 1.79 1.63 2gfuA4 LYS 68 HG2 0.03 0.07 -0.18 -0.04 1.46 1.34 2gfuA4 LYS 68 HG3 0.03 0.02 0.01 -0.04 1.46 1.47 2gfuA4 LYS 68 HD2 0.04 0.06 -0.05 -0.04 1.69 1.70 2gfuA4 LYS 68 HD3 -0.03 -0.15 -0.00 -0.04 1.68 1.46 2gfuA4 LYS 68 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 2gfuA4 LYS 68 HE3 -0.02 -0.04 -0.07 -0.04 2.99 2.82 2gfuA4 ALA 69 H -0.00 0.14 -0.09 -0.55 8.40 7.90 2gfuA4 ALA 69 HA 0.01 0.13 0.45 -0.75 4.34 4.18 2gfuA4 ALA 69 HB3 0.02 0.03 -0.02 -0.04 1.41 1.40 2gfuA4 LYS 70 H 0.01 0.18 0.03 -0.55 8.42 8.09 2gfuA4 LYS 70 HA 0.00 0.11 0.63 -0.75 4.32 4.31 2gfuA4 LYS 70 HB2 0.01 0.11 -0.15 -0.04 1.87 1.80 2gfuA4 LYS 70 HB3 0.01 -0.06 0.00 -0.04 1.79 1.70 2gfuA4 LYS 70 HG2 0.01 -0.01 -0.12 -0.04 1.46 1.29 2gfuA4 LYS 70 HG3 0.00 -0.06 -0.47 -0.04 1.46 0.89 2gfuA4 LYS 70 HD2 -0.00 -0.03 0.00 -0.04 1.69 1.62 2gfuA4 LYS 70 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 2gfuA4 LYS 70 HE2 0.00 -0.04 -0.06 -0.04 2.99 2.84 2gfuA4 LYS 70 HE3 0.00 0.16 -0.15 -0.04 2.99 2.96 2gfuA4 ASN 71 H -0.01 0.21 0.05 -0.55 8.53 8.24 2gfuA4 ASN 71 HA 0.00 0.02 0.64 -0.75 4.76 4.67 2gfuA4 ASN 71 HB2 -0.01 0.04 0.13 -0.04 2.88 3.00 2gfuA4 ASN 71 HB3 -0.01 0.02 0.00 -0.04 2.79 2.76 2gfuA4 ASN 71 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 2gfuA4 ASN 71 HD22 -0.03 -0.00 -0.03 -0.04 7.74 7.63 2gfuA4 LEU 72 H 0.01 0.10 0.16 -0.55 8.37 8.09 2gfuA4 LEU 72 HA 0.01 -0.07 0.38 -0.75 4.35 3.91 2gfuA4 LEU 72 HB2 -0.00 0.22 0.22 -0.04 1.64 2.03 2gfuA4 LEU 72 HB3 0.00 -0.02 0.11 -0.04 1.64 1.69 2gfuA4 LEU 72 HG -0.00 -0.07 -0.20 -0.04 1.64 1.33 2gfuA4 LEU 72 HD13 -0.00 0.02 -0.03 -0.04 0.93 0.87 2gfuA4 LEU 72 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 2gfuA4 ASN 73 H 0.01 0.12 0.09 -0.55 8.53 8.20 2gfuA4 ASN 73 HA 0.01 0.24 0.70 -0.75 4.76 4.96 2gfuA4 ASN 73 HB2 0.01 -0.01 0.14 -0.04 2.88 2.98 2gfuA4 ASN 73 HB3 0.01 0.06 -0.06 -0.04 2.79 2.76 2gfuA4 ASN 73 HD21 0.01 0.16 -0.05 -0.04 7.03 7.12 2gfuA4 ASN 73 HD22 0.02 -0.01 0.10 -0.04 7.74 7.81 2gfuA4 GLY 74 H 0.01 0.05 -0.31 -0.55 8.43 7.63 2gfuA4 GLY 74 HA2 0.01 0.03 0.26 -0.51 4.01 3.80 2gfuA4 GLY 74 HA3 0.01 0.14 0.43 -0.51 4.01 4.07 2gfuA4 GLY 75 H 0.01 0.40 -0.20 -0.55 8.43 8.09 2gfuA4 GLY 75 HA2 0.01 0.07 0.29 -0.51 4.01 3.88 2gfuA4 GLY 75 HA3 0.01 0.07 0.42 -0.51 4.01 4.01 2gfuA4 LEU 76 H 0.01 0.24 0.08 -0.55 8.37 8.16 2gfuA4 LEU 76 HA 0.02 0.11 0.74 -0.75 4.35 4.47 2gfuA4 LEU 76 HB2 0.02 0.01 0.05 -0.04 1.64 1.68 2gfuA4 LEU 76 HB3 0.02 0.09 0.16 -0.04 1.64 1.88 2gfuA4 LEU 76 HG 0.02 0.04 -0.25 -0.04 1.64 1.41 2gfuA4 LEU 76 HD13 0.04 0.01 -0.05 -0.04 0.93 0.89 2gfuA4 LEU 76 HD23 0.03 -0.00 0.06 -0.04 0.89 0.94 2gfuA4 ARG 77 H 0.01 0.07 -0.12 -0.55 8.46 7.87 2gfuA4 ARG 77 HA 0.01 0.16 0.54 -0.75 4.34 4.30 2gfuA4 ARG 77 HB2 0.01 -0.05 0.06 -0.04 1.90 1.88 2gfuA4 ARG 77 HB3 0.01 0.08 -0.00 -0.04 1.80 1.85 2gfuA4 ARG 77 HG2 0.01 0.07 0.03 -0.04 1.67 1.73 2gfuA4 ARG 77 HG3 0.01 -0.16 0.05 -0.04 1.67 1.53 2gfuA4 ARG 77 HD2 0.01 0.03 0.01 -0.04 3.22 3.23 2gfuA4 ARG 77 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 2gfuA4 ARG 78 H 0.01 0.02 -0.01 -0.55 8.46 7.93 2gfuA4 ARG 78 HA 0.01 0.25 0.73 -0.75 4.34 4.58 2gfuA4 ARG 78 HB2 0.01 -0.03 0.01 -0.04 1.90 1.85 2gfuA4 ARG 78 HB3 0.01 0.06 0.09 -0.04 1.80 1.92 2gfuA4 ARG 78 HG2 0.01 0.09 -0.07 -0.04 1.67 1.65 2gfuA4 ARG 78 HG3 0.01 -0.11 -0.21 -0.04 1.67 1.32 2gfuA4 ARG 78 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.16 2gfuA4 ARG 78 HD3 0.01 0.03 -0.01 -0.04 3.22 3.20 2gfuA4 SER 79 H 0.01 -0.04 -0.19 -0.55 8.46 7.70 2gfuA4 SER 79 HA 0.02 0.01 0.34 -0.75 4.49 4.11 2gfuA4 SER 79 HB2 0.01 -0.01 -0.17 -0.04 3.95 3.75 2gfuA4 SER 79 HB3 0.01 0.17 0.09 -0.04 3.93 4.17 2gfuA4 VAL 80 H 0.01 0.14 -0.71 -0.55 8.24 7.13 2gfuA4 VAL 80 HA 0.01 0.01 0.30 -0.75 4.13 3.69 2gfuA4 VAL 80 HB 0.01 0.07 0.00 -0.04 2.12 2.17 2gfuA4 VAL 80 HG13 0.01 0.01 -0.02 -0.04 0.97 0.93 2gfuA4 VAL 80 HG23 0.01 0.03 -0.06 -0.04 0.95 0.89 2gfuA4 ALA 81 H 0.02 0.71 0.22 -0.55 8.40 8.80 2gfuA4 ALA 81 HA 0.01 0.17 0.68 -0.75 4.34 4.45 2gfuA4 ALA 81 HB3 0.01 0.01 -0.07 -0.04 1.41 1.32 2gfuA4 PRO 82 HA 0.02 0.06 0.55 -0.51 4.44 4.57 2gfuA4 PRO 82 HB2 0.02 0.05 0.14 -0.04 2.28 2.45 2gfuA4 PRO 82 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 2gfuA4 PRO 82 HG2 0.02 0.05 0.13 -0.04 2.03 2.18 2gfuA4 PRO 82 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 2gfuA4 PRO 82 HD2 0.01 0.10 0.14 -0.04 3.68 3.89 2gfuA4 PRO 82 HD3 0.01 0.13 0.10 -0.04 3.65 3.85 2gfuA4 ALA 83 H 0.03 0.35 -0.06 -0.55 8.40 8.18 2gfuA4 ALA 83 HA 0.03 0.19 0.69 -0.75 4.34 4.50 2gfuA4 ALA 83 HB3 0.03 -0.00 0.05 -0.04 1.41 1.44 2gfuA4 ALA 84 H 0.05 0.18 0.16 -0.55 8.40 8.23 2gfuA4 ALA 84 HA 0.10 0.25 0.79 -0.75 4.34 4.72 2gfuA4 ALA 84 HB3 0.09 0.01 0.10 -0.04 1.41 1.56 2gfuA4 PRO 85 HA 0.04 0.08 0.23 -0.51 4.44 4.28 2gfuA4 PRO 85 HB2 0.03 0.05 0.11 -0.04 2.28 2.43 2gfuA4 PRO 85 HB3 0.05 0.04 -0.00 -0.04 2.02 2.06 2gfuA4 PRO 85 HG2 0.13 0.02 0.10 -0.04 2.03 2.23 2gfuA4 PRO 85 HG3 0.10 0.08 0.05 -0.04 2.03 2.21 2gfuA4 PRO 85 HD2 0.16 0.08 0.15 -0.04 3.68 4.02 2gfuA4 PRO 85 HD3 0.09 0.31 0.06 -0.04 3.65 4.07 2gfuA4 THR 86 H 0.03 0.45 0.36 -0.55 8.28 8.57 2gfuA4 THR 86 HA 0.01 0.04 0.32 -0.75 4.39 4.01 2gfuA4 THR 86 HB -0.03 -0.01 0.16 -0.04 4.32 4.40 2gfuA4 THR 86 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.07 2gfuA4 SER 87 H 0.08 0.10 -0.56 -0.55 8.46 7.53 2gfuA4 SER 87 HA 0.16 -0.03 0.27 -0.75 4.49 4.14 2gfuA4 SER 87 HB2 0.06 -0.07 -0.27 -0.04 3.95 3.63 2gfuA4 SER 87 HB3 0.07 0.12 0.12 -0.04 3.93 4.19 2gfuA4 SER 88 H -0.00 0.40 -0.25 -0.55 8.46 8.06 2gfuA4 SER 88 HA 0.34 0.21 0.69 -0.75 4.49 4.98 2gfuA4 SER 88 HB2 0.18 0.08 0.18 -0.04 3.95 4.35 2gfuA4 SER 88 HB3 0.18 0.05 -0.09 -0.04 3.93 4.03 2gfuA4 ASP 89 H -1.44 0.16 -0.24 -0.55 8.40 6.33 2gfuA4 ASP 89 HA -0.16 0.00 0.29 -0.75 4.63 4.01 2gfuA4 ASP 89 HB2 -0.14 -0.04 0.01 -0.04 2.71 2.50 2gfuA4 ASP 89 HB3 -0.11 0.15 0.22 -0.04 2.70 2.92 2gfuA4 PHE 90 H 0.05 0.21 0.01 -0.55 8.34 8.06 2gfuA4 PHE 90 HA 0.02 0.13 0.75 -0.75 4.62 4.76 2gfuA4 PHE 90 HB2 0.06 -0.01 -0.06 -0.04 3.15 3.10 2gfuA4 PHE 90 HB3 0.04 0.04 -0.15 -0.04 3.06 2.95 2gfuA4 PHE 90 HD2 0.06 0.07 -0.14 -0.04 7.28 7.23 2gfuA4 PHE 90 HE2 0.08 0.23 -0.07 -0.04 7.38 7.58 2gfuA4 PHE 90 HZ 0.08 0.06 -0.23 -0.04 7.32 7.19 2gfuA4 SER 91 H 0.04 0.15 0.09 -0.55 8.46 8.19 2gfuA4 SER 91 HA -0.20 0.14 0.62 -0.75 4.49 4.30 2gfuA4 SER 91 HB2 -0.33 0.02 0.06 -0.04 3.95 3.66 2gfuA4 SER 91 HB3 -0.10 -0.02 -0.15 -0.04 3.93 3.62 2gfuA4 PRO 92 HA -0.09 0.13 0.20 -0.51 4.44 4.17 2gfuA4 PRO 92 HB2 -0.13 0.01 -0.09 -0.04 2.28 2.03 2gfuA4 PRO 92 HB3 -0.17 0.05 -0.28 -0.04 2.02 1.58 2gfuA4 PRO 92 HG2 -0.33 0.03 0.03 -0.04 2.03 1.72 2gfuA4 PRO 92 HG3 -0.69 0.01 -0.02 -0.04 2.03 1.28 2gfuA4 PRO 92 HD2 -0.63 0.08 0.13 -0.04 3.68 3.22 2gfuA4 PRO 92 HD3 -2.00 0.14 0.14 -0.04 3.65 1.89 2gfuA4 GLY 93 H -0.02 0.46 0.22 -0.55 8.43 8.54 2gfuA4 GLY 93 HA2 -0.01 -0.02 0.46 -0.51 4.01 3.92 2gfuA4 GLY 93 HA3 -0.03 0.13 0.76 -0.51 4.01 4.36 2gfuA4 ASP 94 H -0.02 0.24 -0.19 -0.55 8.40 7.88 2gfuA4 ASP 94 HA 0.00 0.12 0.57 -0.75 4.63 4.57 2gfuA4 ASP 94 HB2 0.05 0.12 -0.01 -0.04 2.71 2.83 2gfuA4 ASP 94 HB3 0.05 0.03 0.05 -0.04 2.70 2.79 2gfuA4 LEU 95 H -0.01 0.31 0.28 -0.55 8.37 8.39 2gfuA4 LEU 95 HA -0.07 0.13 1.03 -0.75 4.35 4.68 2gfuA4 LEU 95 HB2 -0.09 0.02 0.15 -0.04 1.64 1.68 2gfuA4 LEU 95 HB3 -0.02 0.05 0.10 -0.04 1.64 1.73 2gfuA4 LEU 95 HG -0.09 0.09 0.06 -0.04 1.64 1.66 2gfuA4 LEU 95 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 2gfuA4 LEU 95 HD23 -0.03 -0.01 -0.27 -0.04 0.89 0.54 2gfuA4 VAL 96 H -0.10 0.52 0.20 -0.55 8.24 8.31 2gfuA4 VAL 96 HA -0.14 0.17 0.79 -0.75 4.13 4.20 2gfuA4 VAL 96 HB -0.10 0.08 -0.08 -0.04 2.12 1.98 2gfuA4 VAL 96 HG13 -0.15 -0.02 -0.37 -0.04 0.97 0.38 2gfuA4 VAL 96 HG23 -0.00 -0.03 -0.38 -0.04 0.95 0.50 2gfuA4 TRP 97 H 0.01 0.62 0.14 -0.55 7.97 8.20 2gfuA4 TRP 97 HA -0.12 0.19 0.99 -0.75 4.62 4.92 2gfuA4 TRP 97 HB2 -0.69 -0.05 0.07 -0.04 3.23 2.53 2gfuA4 TRP 97 HB3 -0.79 0.04 -0.04 -0.04 3.23 2.39 2gfuA4 TRP 97 HD1 -0.47 0.27 -0.17 -0.04 7.22 6.81 2gfuA4 TRP 97 HE1 -0.45 -0.07 -0.07 -0.04 10.20 9.57 2gfuA4 TRP 97 HE3 -0.02 0.12 -0.52 -0.04 7.59 7.13 2gfuA4 TRP 97 HZ2 -0.10 -0.05 -0.05 -0.04 7.44 7.21 2gfuA4 TRP 97 HZ3 0.10 0.18 -0.29 -0.04 7.13 7.08 2gfuA4 TRP 97 HH2 0.08 0.16 -0.05 -0.04 7.19 7.33 2gfuA4 ALA 98 H 0.12 0.59 0.22 -0.55 8.40 8.79 2gfuA4 ALA 98 HA 0.03 0.27 0.74 -0.75 4.34 4.62 2gfuA4 ALA 98 HB3 -0.07 -0.03 -0.18 -0.04 1.41 1.09 2gfuA4 LYS 99 H -0.28 0.41 0.21 -0.55 8.42 8.20 2gfuA4 LYS 99 HA -0.90 0.18 0.79 -0.75 4.32 3.63 2gfuA4 LYS 99 HB2 -1.57 0.02 -0.01 -0.04 1.87 0.27 2gfuA4 LYS 99 HB3 -0.32 -0.03 0.05 -0.04 1.79 1.45 2gfuA4 LYS 99 HG2 -0.24 -0.03 -0.08 -0.04 1.46 1.07 2gfuA4 LYS 99 HG3 -0.23 -0.02 -0.24 -0.04 1.46 0.93 2gfuA4 LYS 99 HD2 -0.50 0.08 -0.23 -0.04 1.69 1.00 2gfuA4 LYS 99 HD3 -1.50 -0.04 -0.09 -0.04 1.68 0.00 2gfuA4 LYS 99 HE2 -0.07 -0.07 -0.03 -0.04 2.99 2.78 2gfuA4 LYS 99 HE3 -0.09 0.08 0.02 -0.04 2.99 2.96 2gfuA4 MET 100 H -0.12 0.34 0.07 -0.55 8.47 8.21 2gfuA4 MET 100 HA -0.00 0.12 0.72 -0.75 4.52 4.60 2gfuA4 MET 100 HB2 0.12 0.04 -0.21 -0.04 2.15 2.07 2gfuA4 MET 100 HB3 -0.28 0.01 -0.08 -0.04 2.03 1.63 2gfuA4 MET 100 HG2 -0.10 0.06 -0.12 -0.04 2.63 2.43 2gfuA4 MET 100 HG3 -0.03 -0.11 0.10 -0.04 2.56 2.48 2gfuA4 MET 100 HE3 -0.77 0.00 -0.18 -0.04 2.10 1.11 2gfuA4 GLU 101 H 0.04 0.15 0.08 -0.55 8.60 8.33 2gfuA4 GLU 101 HA 0.05 0.05 0.40 -0.75 4.29 4.04 2gfuA4 GLU 101 HB2 0.04 -0.01 0.12 -0.04 2.09 2.20 2gfuA4 GLU 101 HB3 0.06 0.01 0.19 -0.04 1.99 2.21 2gfuA4 GLU 101 HG2 0.04 -0.01 0.02 -0.04 2.34 2.35 2gfuA4 GLU 101 HG3 0.05 0.03 -0.07 -0.04 2.34 2.31 2gfuA4 GLY 102 H 0.09 0.30 0.37 -0.55 8.43 8.64 2gfuA4 GLY 102 HA2 0.05 -0.01 0.33 -0.51 4.01 3.87 2gfuA4 GLY 102 HA3 0.08 0.12 0.72 -0.51 4.01 4.42 2gfuA4 TYR 103 H 0.29 0.37 -0.03 -0.55 8.29 8.37 2gfuA4 TYR 103 HA 0.06 0.12 0.66 -0.75 4.56 4.64 2gfuA4 TYR 103 HB2 0.12 -0.09 0.05 -0.04 3.06 3.10 2gfuA4 TYR 103 HB3 0.20 0.17 0.06 -0.04 2.98 3.38 2gfuA4 TYR 103 HD2 0.30 0.00 -0.25 -0.04 7.15 7.16 2gfuA4 TYR 103 HE2 0.13 -0.02 -0.11 -0.04 6.85 6.82 2gfuA4 PRO 104 HA -0.05 0.10 0.69 -0.51 4.44 4.66 2gfuA4 PRO 104 HB2 -0.36 0.14 -0.02 -0.04 2.28 1.99 2gfuA4 PRO 104 HB3 -0.11 0.00 0.14 -0.04 2.02 2.01 2gfuA4 PRO 104 HG2 -0.12 0.01 0.05 -0.04 2.03 1.92 2gfuA4 PRO 104 HG3 -0.06 0.04 0.05 -0.04 2.03 2.02 2gfuA4 PRO 104 HD2 0.14 0.08 0.16 -0.04 3.68 4.02 2gfuA4 PRO 104 HD3 0.01 0.13 0.20 -0.04 3.65 3.95 2gfuA4 TRP 105 H 0.08 0.11 0.14 -0.55 7.97 7.76 2gfuA4 TRP 105 HA 0.01 0.03 0.59 -0.75 4.62 4.49 2gfuA4 TRP 105 HB2 -0.02 -0.06 0.20 -0.04 3.23 3.32 2gfuA4 TRP 105 HB3 0.08 0.23 0.08 -0.04 3.23 3.57 2gfuA4 TRP 105 HD1 0.03 -0.02 0.05 -0.04 7.22 7.23 2gfuA4 TRP 105 HE1 0.06 -0.05 -0.05 -0.04 10.20 10.11 2gfuA4 TRP 105 HE3 0.22 0.09 -0.17 -0.04 7.59 7.68 2gfuA4 TRP 105 HZ2 0.09 -0.02 -0.10 -0.04 7.44 7.37 2gfuA4 TRP 105 HZ3 0.04 -0.06 -0.33 -0.04 7.13 6.73 2gfuA4 TRP 105 HH2 -0.03 0.20 -0.28 -0.04 7.19 7.03 2gfuA4 TRP 106 H 0.05 0.46 0.26 -0.55 7.97 8.20 2gfuA4 TRP 106 HA 0.10 0.21 0.92 -0.75 4.62 5.09 2gfuA4 TRP 106 HB2 -0.77 0.21 0.14 -0.04 3.23 2.76 2gfuA4 TRP 106 HB3 -0.53 -0.07 -0.12 -0.04 3.23 2.46 2gfuA4 TRP 106 HD1 -0.29 0.01 -0.10 -0.04 7.22 6.80 2gfuA4 TRP 106 HE1 0.28 -0.08 -0.08 -0.04 10.20 10.28 2gfuA4 TRP 106 HE3 -0.03 0.20 0.19 -0.04 7.59 7.90 2gfuA4 TRP 106 HZ2 0.10 -0.10 -0.10 -0.04 7.44 7.30 2gfuA4 TRP 106 HZ3 0.08 0.09 0.02 -0.04 7.13 7.27 2gfuA4 TRP 106 HH2 0.08 -0.06 -0.27 -0.04 7.19 6.90 2gfuA4 PRO 107 HA -0.60 0.13 0.77 -0.51 4.44 4.23 2gfuA4 PRO 107 HB2 -0.20 0.03 -0.17 -0.04 2.28 1.90 2gfuA4 PRO 107 HB3 -1.99 -0.01 0.05 -0.04 2.02 0.04 2gfuA4 PRO 107 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 2gfuA4 PRO 107 HG3 -0.65 0.08 0.04 -0.04 2.03 1.45 2gfuA4 PRO 107 HD2 0.54 0.05 0.32 -0.04 3.68 4.55 2gfuA4 PRO 107 HD3 0.34 0.26 0.10 -0.04 3.65 4.31 2gfuA4 SER 108 H -0.28 0.58 0.31 -0.55 8.46 8.52 2gfuA4 SER 108 HA -0.72 -0.07 0.82 -0.75 4.49 3.77 2gfuA4 SER 108 HB2 -0.11 0.18 0.03 -0.04 3.95 4.01 2gfuA4 SER 108 HB3 -0.24 -0.07 -0.15 -0.04 3.93 3.43 2gfuA4 LEU 109 H -0.68 0.46 0.30 -0.55 8.37 7.90 2gfuA4 LEU 109 HA -0.22 0.18 1.02 -0.75 4.35 4.57 2gfuA4 LEU 109 HB2 -0.05 0.10 0.06 -0.04 1.64 1.71 2gfuA4 LEU 109 HB3 -0.36 -0.02 -0.01 -0.04 1.64 1.21 2gfuA4 LEU 109 HG -0.13 -0.05 -0.05 -0.04 1.64 1.37 2gfuA4 LEU 109 HD13 0.07 0.00 -0.43 -0.04 0.93 0.53 2gfuA4 LEU 109 HD23 0.26 -0.03 -0.03 -0.04 0.89 1.04 2gfuA4 VAL 110 H -0.03 0.74 0.21 -0.55 8.24 8.61 2gfuA4 VAL 110 HA 0.07 0.07 0.90 -0.75 4.13 4.41 2gfuA4 VAL 110 HB 0.01 -0.05 -0.13 -0.04 2.12 1.91 2gfuA4 VAL 110 HG13 0.14 0.03 -0.27 -0.04 0.97 0.83 2gfuA4 VAL 110 HG23 0.05 0.01 -0.35 -0.04 0.95 0.62 2gfuA4 TYR 111 H 0.21 0.43 0.25 -0.55 8.29 8.63 2gfuA4 TYR 111 HA 0.01 0.05 0.59 -0.75 4.56 4.47 2gfuA4 TYR 111 HB2 -0.04 -0.02 -0.30 -0.04 3.06 2.66 2gfuA4 TYR 111 HB3 -0.07 -0.05 -0.26 -0.04 2.98 2.57 2gfuA4 TYR 111 HD2 -0.09 -0.09 -0.26 -0.04 7.15 6.67 2gfuA4 TYR 111 HE2 -0.02 0.04 -0.09 -0.04 6.85 6.73 2gfuA4 ASN 112 H -0.19 0.16 0.09 -0.55 8.53 8.05 2gfuA4 ASN 112 HA -0.20 0.02 0.75 -0.75 4.76 4.59 2gfuA4 ASN 112 HB2 -0.14 0.04 0.02 -0.04 2.88 2.76 2gfuA4 ASN 112 HB3 -0.07 -0.04 0.06 -0.04 2.79 2.70 2gfuA4 ASN 112 HD21 -0.07 0.00 -0.02 -0.04 7.03 6.90 2gfuA4 ASN 112 HD22 -0.04 0.01 0.01 -0.04 7.74 7.68 2gfuA4 HIS 113 H -0.75 0.13 0.15 -0.55 8.41 7.40 2gfuA4 HIS 113 HA -0.67 0.16 0.35 -0.75 4.63 3.71 2gfuA4 HIS 113 HB2 -0.92 0.06 0.01 -0.04 3.26 2.37 2gfuA4 HIS 113 HB3 -1.21 0.00 -0.00 -0.04 3.20 1.95 2gfuA4 HIS 113 HD2 -0.00 0.04 -0.06 -0.04 6.97 6.90 2gfuA4 HIS 113 HE1 0.69 -0.00 -0.05 -0.04 7.75 8.35 2gfuA4 PRO 114 HA -0.23 0.10 0.35 -0.51 4.44 4.15 2gfuA4 PRO 114 HB2 -0.80 -0.00 0.04 -0.04 2.28 1.48 2gfuA4 PRO 114 HB3 -0.27 0.04 0.13 -0.04 2.02 1.89 2gfuA4 PRO 114 HG2 -0.41 0.03 0.07 -0.04 2.03 1.68 2gfuA4 PRO 114 HG3 -0.24 0.11 0.09 -0.04 2.03 1.94 2gfuA4 PRO 114 HD2 -1.34 0.07 0.15 -0.04 3.68 2.52 2gfuA4 PRO 114 HD3 -0.33 0.18 0.18 -0.04 3.65 3.64 2gfuA4 PHE 115 H -0.35 0.04 -0.66 -0.55 8.34 6.82 2gfuA4 PHE 115 HA 0.04 0.16 0.70 -0.75 4.62 4.77 2gfuA4 PHE 115 HB2 0.40 -0.01 0.11 -0.04 3.15 3.60 2gfuA4 PHE 115 HB3 0.18 0.02 0.11 -0.04 3.06 3.33 2gfuA4 PHE 115 HD2 0.33 0.06 -0.11 -0.04 7.28 7.52 2gfuA4 PHE 115 HE2 0.16 0.00 -0.05 -0.04 7.38 7.45 2gfuA4 PHE 115 HZ 0.04 0.00 -0.03 -0.04 7.32 7.28 2gfuA4 ASP 116 H 0.00 0.19 -0.25 -0.55 8.40 7.80 2gfuA4 ASP 116 HA 0.02 0.10 0.63 -0.75 4.63 4.62 2gfuA4 ASP 116 HB2 0.01 -0.09 0.05 -0.04 2.71 2.64 2gfuA4 ASP 116 HB3 -0.10 -0.02 0.06 -0.04 2.70 2.60 2gfuA4 GLY 117 H 0.14 0.13 0.05 -0.55 8.43 8.20 2gfuA4 GLY 117 HA2 0.07 -0.01 0.30 -0.51 4.01 3.86 2gfuA4 GLY 117 HA3 0.07 0.16 0.52 -0.51 4.01 4.24 2gfuA4 THR 118 H 0.17 0.38 -0.62 -0.55 8.28 7.67 2gfuA4 THR 118 HA 0.16 0.04 0.68 -0.75 4.39 4.52 2gfuA4 THR 118 HB 0.16 0.09 0.04 -0.04 4.32 4.57 2gfuA4 THR 118 HG23 0.13 -0.01 -0.01 -0.04 1.22 1.29 2gfuA4 PHE 119 H 0.28 0.13 0.10 -0.55 8.34 8.30 2gfuA4 PHE 119 HA 0.32 0.21 0.89 -0.75 4.62 5.29 2gfuA4 PHE 119 HB2 0.07 -0.03 -0.13 -0.04 3.15 3.02 2gfuA4 PHE 119 HB3 0.08 0.03 -0.01 -0.04 3.06 3.11 2gfuA4 PHE 119 HD2 0.00 -0.03 0.05 -0.04 7.28 7.26 2gfuA4 PHE 119 HE2 -0.15 0.00 0.02 -0.04 7.38 7.22 2gfuA4 PHE 119 HZ -0.12 0.17 0.03 -0.04 7.32 7.35 2gfuA4 ILE 120 H 0.23 0.07 0.12 -0.55 8.25 8.12 2gfuA4 ILE 120 HA 0.28 0.41 1.15 -0.75 4.18 5.27 2gfuA4 ILE 120 HB 0.12 0.05 0.04 -0.04 1.89 2.06 2gfuA4 ILE 120 HG12 0.13 -0.12 0.06 -0.04 1.49 1.53 2gfuA4 ILE 120 HG13 0.09 0.01 -0.06 -0.04 1.21 1.21 2gfuA4 ILE 120 HG23 0.18 -0.01 -0.16 -0.04 0.93 0.90 2gfuA4 ILE 120 HD13 0.06 0.01 -0.05 -0.04 0.88 0.86 2gfuA4 ARG 121 H 0.14 0.73 0.42 -0.55 8.46 9.20 2gfuA4 ARG 121 HA -0.10 0.10 0.58 -0.75 4.34 4.16 2gfuA4 ARG 121 HB2 -0.66 -0.00 -0.04 -0.04 1.90 1.16 2gfuA4 ARG 121 HB3 -0.41 -0.03 0.03 -0.04 1.80 1.36 2gfuA4 ARG 121 HG2 -0.34 0.02 0.04 -0.04 1.67 1.34 2gfuA4 ARG 121 HG3 -0.51 0.04 -0.35 -0.04 1.67 0.81 2gfuA4 ARG 121 HD2 -2.35 -0.02 -0.10 -0.04 3.22 0.71 2gfuA4 ARG 121 HD3 -0.75 -0.02 -0.04 -0.04 3.22 2.37 2gfuA4 GLU 122 H -0.10 0.25 0.12 -0.55 8.60 8.32 2gfuA4 GLU 122 HA -0.02 0.14 0.79 -0.75 4.29 4.44 2gfuA4 GLU 122 HB2 0.00 0.05 -0.26 -0.04 2.09 1.84 2gfuA4 GLU 122 HB3 -0.02 -0.01 -0.08 -0.04 1.99 1.85 2gfuA4 GLU 122 HG2 -0.01 -0.04 -0.69 -0.04 2.34 1.56 2gfuA4 GLU 122 HG3 0.01 -0.04 -0.68 -0.04 2.34 1.58 2gfuA4 LYS 123 H -0.02 0.88 0.15 -0.55 8.42 8.87 2gfuA4 LYS 123 HA -0.04 0.11 0.78 -0.75 4.32 4.42 2gfuA4 LYS 123 HB2 -0.02 0.03 0.26 -0.04 1.87 2.09 2gfuA4 LYS 123 HB3 -0.03 -0.01 0.10 -0.04 1.79 1.82 2gfuA4 LYS 123 HG2 -0.07 -0.03 -0.11 -0.04 1.46 1.21 2gfuA4 LYS 123 HG3 -0.05 0.02 -0.00 -0.04 1.46 1.39 2gfuA4 LYS 123 HD2 -0.06 -0.00 0.00 -0.04 1.69 1.59 2gfuA4 LYS 123 HD3 -0.08 0.05 -0.08 -0.04 1.68 1.52 2gfuA4 LYS 123 HE2 -0.17 -0.02 -0.08 -0.04 2.99 2.68 2gfuA4 LYS 123 HE3 -0.10 0.01 -0.03 -0.04 2.99 2.83 2gfuA4 GLY 124 H -0.02 0.28 -0.01 -0.55 8.43 8.13 2gfuA4 GLY 124 HA2 -0.01 0.06 0.35 -0.51 4.01 3.91 2gfuA4 GLY 124 HA3 -0.01 0.02 0.46 -0.51 4.01 3.97 2gfuA4 LYS 125 H 0.00 0.22 0.36 -0.55 8.42 8.45 2gfuA4 LYS 125 HA 0.01 0.17 0.69 -0.75 4.32 4.43 2gfuA4 LYS 125 HB2 0.01 0.00 0.06 -0.04 1.87 1.91 2gfuA4 LYS 125 HB3 0.01 0.01 0.10 -0.04 1.79 1.87 2gfuA4 LYS 125 HG2 0.01 0.07 -0.04 -0.04 1.46 1.46 2gfuA4 LYS 125 HG3 0.00 -0.07 -0.17 -0.04 1.46 1.19 2gfuA4 LYS 125 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2gfuA4 LYS 125 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 2gfuA4 LYS 125 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 2gfuA4 LYS 125 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 2gfuA4 SER 126 H 0.01 0.51 0.11 -0.55 8.46 8.55 2gfuA4 SER 126 HA 0.03 0.07 0.69 -0.75 4.49 4.52 2gfuA4 SER 126 HB2 0.01 0.08 0.28 -0.04 3.95 4.27 2gfuA4 SER 126 HB3 0.02 -0.00 0.05 -0.04 3.93 3.96 2gfuA4 VAL 127 H 0.04 0.25 0.21 -0.55 8.24 8.18 2gfuA4 VAL 127 HA 0.03 0.08 0.70 -0.75 4.13 4.19 2gfuA4 VAL 127 HB 0.03 0.03 0.01 -0.04 2.12 2.15 2gfuA4 VAL 127 HG13 0.05 -0.00 0.10 -0.04 0.97 1.08 2gfuA4 VAL 127 HG23 0.06 0.02 -0.05 -0.04 0.95 0.94 2gfuA4 ARG 128 H 0.07 0.86 0.48 -0.55 8.46 9.32 2gfuA4 ARG 128 HA 0.14 0.12 0.96 -0.75 4.34 4.80 2gfuA4 ARG 128 HB2 0.13 -0.13 -0.03 -0.04 1.90 1.82 2gfuA4 ARG 128 HB3 0.30 0.09 -0.01 -0.04 1.80 2.14 2gfuA4 ARG 128 HG2 0.05 0.03 -0.24 -0.04 1.67 1.47 2gfuA4 ARG 128 HG3 -0.01 -0.09 -0.14 -0.04 1.67 1.39 2gfuA4 ARG 128 HD2 0.05 0.14 -0.19 -0.04 3.22 3.18 2gfuA4 ARG 128 HD3 -0.03 -0.06 -0.11 -0.04 3.22 2.98 2gfuA4 VAL 129 H 0.13 0.23 0.19 -0.55 8.24 8.24 2gfuA4 VAL 129 HA -0.03 0.40 0.83 -0.75 4.13 4.57 2gfuA4 VAL 129 HB 0.48 0.03 0.13 -0.04 2.12 2.71 2gfuA4 VAL 129 HG13 0.24 0.02 -0.16 -0.04 0.97 1.03 2gfuA4 VAL 129 HG23 0.16 0.01 -0.15 -0.04 0.95 0.93 2gfuA4 HIS 130 H -0.89 0.25 0.21 -0.55 8.41 7.43 2gfuA4 HIS 130 HA -0.86 0.09 0.77 -0.75 4.63 3.88 2gfuA4 HIS 130 HB2 -1.02 0.18 0.29 -0.04 3.26 2.67 2gfuA4 HIS 130 HB3 -0.85 0.00 0.04 -0.04 3.20 2.35 2gfuA4 HIS 130 HD2 -3.02 0.00 0.23 -0.04 6.97 4.14 2gfuA4 HIS 130 HE1 0.23 -0.01 -0.04 -0.04 7.75 7.89 2gfuA4 VAL 131 H -0.18 0.43 0.34 -0.55 8.24 8.28 2gfuA4 VAL 131 HA 0.05 -0.06 0.91 -0.75 4.13 4.29 2gfuA4 VAL 131 HB 0.01 0.19 0.05 -0.04 2.12 2.32 2gfuA4 VAL 131 HG13 0.08 0.00 -0.33 -0.04 0.97 0.69 2gfuA4 VAL 131 HG23 0.04 -0.02 -0.29 -0.04 0.95 0.63 2gfuA4 GLN 132 H -0.09 0.71 0.33 -0.55 8.47 8.88 2gfuA4 GLN 132 HA -0.29 0.14 0.86 -0.75 4.36 4.31 2gfuA4 GLN 132 HB2 -0.23 0.11 -0.04 -0.04 2.15 1.95 2gfuA4 GLN 132 HB3 -0.30 0.01 -0.20 -0.04 2.02 1.48 2gfuA4 GLN 132 HG2 -0.19 -0.01 -0.20 -0.04 2.40 1.96 2gfuA4 GLN 132 HG3 -0.19 -0.04 0.03 -0.04 2.39 2.15 2gfuA4 GLN 132 HE21 0.01 -0.03 -0.14 -0.04 6.97 6.77 2gfuA4 GLN 132 HE22 0.10 -0.00 -0.12 -0.04 7.69 7.62 2gfuA4 PHE 133 H -0.24 0.68 0.30 -0.55 8.34 8.52 2gfuA4 PHE 133 HA -0.58 0.12 0.79 -0.75 4.62 4.19 2gfuA4 PHE 133 HB2 -0.54 -0.07 0.15 -0.04 3.15 2.64 2gfuA4 PHE 133 HB3 -1.70 0.07 -0.04 -0.04 3.06 1.35 2gfuA4 PHE 133 HD2 -0.24 -0.01 -0.32 -0.04 7.28 6.67 2gfuA4 PHE 133 HE2 -0.28 -0.02 -0.23 -0.04 7.38 6.80 2gfuA4 PHE 133 HZ -0.19 0.01 -0.42 -0.04 7.32 6.67 2gfuA4 PHE 134 H -0.38 0.37 0.26 -0.55 8.34 8.03 2gfuA4 PHE 134 HA -0.23 0.02 0.36 -0.75 4.62 4.01 2gfuA4 PHE 134 HB2 -0.12 0.16 0.23 -0.04 3.15 3.38 2gfuA4 PHE 134 HB3 -0.07 0.03 0.15 -0.04 3.06 3.13 2gfuA4 PHE 134 HD2 -0.09 0.04 -0.08 -0.04 7.28 7.10 2gfuA4 PHE 134 HE2 -0.07 -0.03 -0.14 -0.04 7.38 7.11 2gfuA4 PHE 134 HZ -0.05 0.02 -0.10 -0.04 7.32 7.14 2gfuA4 ASP 135 H -0.25 0.35 0.17 -0.55 8.40 8.12 2gfuA4 ASP 135 HA 0.19 0.16 0.63 -0.75 4.63 4.86 2gfuA4 ASP 135 HB2 0.22 0.00 0.10 -0.04 2.71 2.99 2gfuA4 ASP 135 HB3 0.14 0.07 -0.03 -0.04 2.70 2.84 2gfuA4 ASP 136 H 0.05 -0.00 0.13 -0.55 8.40 8.03 2gfuA4 ASP 136 HA 0.03 0.22 0.84 -0.75 4.63 4.96 2gfuA4 ASP 136 HB2 0.03 0.07 0.01 -0.04 2.71 2.77 2gfuA4 ASP 136 HB3 0.07 -0.00 0.02 -0.04 2.70 2.74 2gfuA4 SER 137 H 0.01 -0.01 0.10 -0.55 8.46 8.00 2gfuA4 SER 137 HA -0.02 0.16 0.52 -0.75 4.49 4.40 2gfuA4 SER 137 HB2 -0.02 0.06 0.04 -0.04 3.95 3.99 2gfuA4 SER 137 HB3 -0.00 -0.06 0.06 -0.04 3.93 3.89 2gfuA4 PRO 138 HA -0.04 -0.16 0.10 -0.51 4.44 3.83 2gfuA4 PRO 138 HB2 -0.07 0.23 0.10 -0.04 2.28 2.50 2gfuA4 PRO 138 HB3 -0.03 0.05 -0.10 -0.04 2.02 1.90 2gfuA4 PRO 138 HG2 -0.13 0.04 -0.16 -0.04 2.03 1.74 2gfuA4 PRO 138 HG3 -0.05 -0.09 -0.05 -0.04 2.03 1.80 2gfuA4 PRO 138 HD2 -0.09 0.07 -0.04 -0.04 3.68 3.57 2gfuA4 PRO 138 HD3 -0.07 0.21 0.20 -0.04 3.65 3.95 2gfuA4 THR 139 H -0.12 0.36 0.26 -0.55 8.28 8.23 2gfuA4 THR 139 HA -0.07 0.19 0.87 -0.75 4.39 4.62 2gfuA4 THR 139 HB -0.09 -0.04 0.11 -0.04 4.32 4.26 2gfuA4 THR 139 HG23 -0.03 0.02 -0.07 -0.04 1.22 1.09 2gfuA4 ARG 140 H -0.13 0.33 0.19 -0.55 8.46 8.30 2gfuA4 ARG 140 HA -0.30 0.13 0.85 -0.75 4.34 4.27 2gfuA4 ARG 140 HB2 -0.26 -0.02 -0.11 -0.04 1.90 1.47 2gfuA4 ARG 140 HB3 -0.13 -0.01 -0.03 -0.04 1.80 1.60 2gfuA4 ARG 140 HG2 -0.13 0.21 0.13 -0.04 1.67 1.84 2gfuA4 ARG 140 HG3 -0.08 -0.04 -0.16 -0.04 1.67 1.35 2gfuA4 ARG 140 HD2 0.03 -0.05 -0.35 -0.04 3.22 2.82 2gfuA4 ARG 140 HD3 0.11 -0.04 -0.15 -0.04 3.22 3.10 2gfuA4 GLY 141 H -0.25 0.60 0.31 -0.55 8.43 8.54 2gfuA4 GLY 141 HA2 -0.01 0.07 0.33 -0.51 4.01 3.90 2gfuA4 GLY 141 HA3 -0.10 0.05 0.30 -0.51 4.01 3.74 2gfuA4 TRP 142 H 0.22 0.16 0.11 -0.55 7.97 7.91 2gfuA4 TRP 142 HA -0.19 0.16 0.69 -0.75 4.62 4.52 2gfuA4 TRP 142 HB2 -0.11 -0.04 0.17 -0.04 3.23 3.21 2gfuA4 TRP 142 HB3 -0.15 0.05 0.00 -0.04 3.23 3.08 2gfuA4 TRP 142 HD1 -0.05 -0.02 -0.03 -0.04 7.22 7.08 2gfuA4 TRP 142 HE1 0.08 0.00 -0.07 -0.04 10.20 10.18 2gfuA4 TRP 142 HE3 -0.28 0.02 -0.30 -0.04 7.59 6.99 2gfuA4 TRP 142 HZ2 -0.11 0.03 -0.10 -0.04 7.44 7.22 2gfuA4 TRP 142 HZ3 -0.35 0.14 -0.28 -0.04 7.13 6.59 2gfuA4 TRP 142 HH2 -0.44 0.02 -0.40 -0.04 7.19 6.34 2gfuA4 VAL 143 H -0.01 0.40 0.28 -0.55 8.24 8.36 2gfuA4 VAL 143 HA -0.01 0.10 0.49 -0.75 4.13 3.96 2gfuA4 VAL 143 HB 0.06 0.02 -0.02 -0.04 2.12 2.14 2gfuA4 VAL 143 HG13 -0.10 0.01 -0.18 -0.04 0.97 0.66 2gfuA4 VAL 143 HG23 0.02 -0.02 -0.10 -0.04 0.95 0.81 2gfuA4 SER 144 H 0.05 0.24 0.13 -0.55 8.46 8.33 2gfuA4 SER 144 HA 0.07 0.28 0.81 -0.75 4.49 4.89 2gfuA4 SER 144 HB2 0.05 0.02 0.20 -0.04 3.95 4.18 2gfuA4 SER 144 HB3 0.06 -0.06 0.05 -0.04 3.93 3.94 2gfuA4 LYS 145 H 0.09 1.02 0.37 -0.55 8.42 9.35 2gfuA4 LYS 145 HA 0.14 0.05 0.21 -0.75 4.32 3.97 2gfuA4 LYS 145 HB2 0.13 -0.06 -0.08 -0.04 1.87 1.82 2gfuA4 LYS 145 HB3 0.10 0.07 -0.02 -0.04 1.79 1.90 2gfuA4 LYS 145 HG2 0.15 -0.03 -0.04 -0.04 1.46 1.49 2gfuA4 LYS 145 HG3 0.17 0.10 -0.00 -0.04 1.46 1.69 2gfuA4 LYS 145 HD2 0.04 -0.13 -0.10 -0.04 1.69 1.45 2gfuA4 LYS 145 HD3 0.11 0.03 -0.16 -0.04 1.68 1.62 2gfuA4 LYS 145 HE2 0.02 0.01 -0.05 -0.04 2.99 2.92 2gfuA4 LYS 145 HE3 0.07 -0.03 -0.12 -0.04 2.99 2.86 2gfuA4 ARG 146 H 0.09 0.07 -0.28 -0.55 8.46 7.79 2gfuA4 ARG 146 HA 0.12 0.20 0.53 -0.75 4.34 4.43 2gfuA4 ARG 146 HB2 0.08 0.04 0.12 -0.04 1.90 2.10 2gfuA4 ARG 146 HB3 0.07 -0.03 0.13 -0.04 1.80 1.93 2gfuA4 ARG 146 HG2 0.07 -0.09 -0.07 -0.04 1.67 1.54 2gfuA4 ARG 146 HG3 0.07 0.04 -0.18 -0.04 1.67 1.56 2gfuA4 ARG 146 HD2 0.05 -0.08 0.10 -0.04 3.22 3.25 2gfuA4 ARG 146 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.19 2gfuA4 LEU 147 H 0.12 0.31 -0.36 -0.55 8.37 7.89 2gfuA4 LEU 147 HA 0.16 0.13 0.65 -0.75 4.35 4.54 2gfuA4 LEU 147 HB2 0.05 0.14 0.18 -0.04 1.64 1.97 2gfuA4 LEU 147 HB3 -0.01 -0.10 0.23 -0.04 1.64 1.72 2gfuA4 LEU 147 HG 0.06 -0.11 -0.07 -0.04 1.64 1.48 2gfuA4 LEU 147 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 2gfuA4 LEU 147 HD23 0.08 0.02 -0.10 -0.04 0.89 0.85 2gfuA4 LEU 148 H 0.20 0.28 -0.32 -0.55 8.37 7.98 2gfuA4 LEU 148 HA 0.15 0.26 0.76 -0.75 4.35 4.76 2gfuA4 LEU 148 HB2 0.40 0.08 0.07 -0.04 1.64 2.16 2gfuA4 LEU 148 HB3 0.12 -0.02 -0.11 -0.04 1.64 1.59 2gfuA4 LEU 148 HG 0.18 -0.08 0.02 -0.04 1.64 1.72 2gfuA4 LEU 148 HD13 0.20 -0.03 -0.11 -0.04 0.93 0.95 2gfuA4 LEU 148 HD23 0.12 -0.02 -0.26 -0.04 0.89 0.69 2gfuA4 LYS 149 H 0.07 0.58 0.35 -0.55 8.42 8.87 2gfuA4 LYS 149 HA 0.08 0.26 0.83 -0.75 4.32 4.74 2gfuA4 LYS 149 HB2 -0.09 0.00 -0.00 -0.04 1.87 1.74 2gfuA4 LYS 149 HB3 0.10 -0.00 0.11 -0.04 1.79 1.96 2gfuA4 LYS 149 HG2 0.20 0.20 -0.03 -0.04 1.46 1.78 2gfuA4 LYS 149 HG3 -0.36 -0.09 -0.06 -0.04 1.46 0.91 2gfuA4 LYS 149 HD2 0.21 -0.07 -0.07 -0.04 1.69 1.72 2gfuA4 LYS 149 HD3 0.23 0.11 -0.28 -0.04 1.68 1.70 2gfuA4 LYS 149 HE2 0.63 0.11 -0.17 -0.04 2.99 3.52 2gfuA4 LYS 149 HE3 0.31 -0.07 -0.12 -0.04 2.99 3.08 2gfuA4 PRO 150 HA -0.52 0.14 0.57 -0.51 4.44 4.11 2gfuA4 PRO 150 HB2 0.05 0.06 -0.02 -0.04 2.28 2.32 2gfuA4 PRO 150 HB3 -0.09 0.03 0.03 -0.04 2.02 1.96 2gfuA4 PRO 150 HG2 0.11 -0.00 0.02 -0.04 2.03 2.11 2gfuA4 PRO 150 HG3 0.20 0.02 0.04 -0.04 2.03 2.25 2gfuA4 PRO 150 HD2 0.07 0.06 0.20 -0.04 3.68 3.96 2gfuA4 PRO 150 HD3 0.12 0.27 0.21 -0.04 3.65 4.21 2gfuA4 TYR 151 H 0.05 0.44 0.25 -0.55 8.29 8.47 2gfuA4 TYR 151 HA 0.17 0.06 0.86 -0.75 4.56 4.89 2gfuA4 TYR 151 HB2 -0.22 -0.04 -0.51 -0.04 3.06 2.25 2gfuA4 TYR 151 HB3 -0.13 0.01 -0.11 -0.04 2.98 2.71 2gfuA4 TYR 151 HD2 -0.10 -0.08 -0.05 -0.04 7.15 6.88 2gfuA4 TYR 151 HE2 -0.09 -0.02 -0.27 -0.04 6.85 6.43 2gfuA4 THR 152 H 0.43 0.09 0.04 -0.55 8.28 8.29 2gfuA4 THR 152 HA -0.01 0.12 0.40 -0.75 4.39 4.16 2gfuA4 THR 152 HB 0.07 0.13 -0.10 -0.04 4.32 4.37 2gfuA4 THR 152 HG23 0.13 -0.01 -0.20 -0.04 1.22 1.10 2gfuA4 GLY 153 H 0.43 0.10 0.00 -0.55 8.43 8.42 2gfuA4 GLY 153 HA2 0.17 0.16 0.72 -0.51 4.01 4.55 2gfuA4 GLY 153 HA3 0.26 0.06 0.13 -0.51 4.01 3.95 2gfuA4 SER 154 H 0.24 0.24 0.09 -0.55 8.46 8.48 2gfuA4 SER 154 HA 0.50 0.12 0.46 -0.75 4.49 4.81 2gfuA4 SER 154 HB2 0.16 0.01 0.02 -0.04 3.95 4.10 2gfuA4 SER 154 HB3 0.22 0.04 0.07 -0.04 3.93 4.22 2gfuA4 LYS 155 H 0.16 0.05 -0.47 -0.55 8.42 7.62 2gfuA4 LYS 155 HA 0.07 0.15 0.61 -0.75 4.32 4.40 2gfuA4 LYS 155 HB2 0.03 0.02 0.12 -0.04 1.87 2.00 2gfuA4 LYS 155 HB3 0.07 0.02 -0.08 -0.04 1.79 1.75 2gfuA4 LYS 155 HG2 0.08 -0.08 -0.03 -0.04 1.46 1.39 2gfuA4 LYS 155 HG3 0.04 0.04 0.01 -0.04 1.46 1.51 2gfuA4 LYS 155 HD2 0.03 0.04 -0.00 -0.04 1.69 1.72 2gfuA4 LYS 155 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 2gfuA4 LYS 155 HE2 0.05 -0.00 -0.06 -0.04 2.99 2.94 2gfuA4 LYS 155 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.95 2gfuA4 SER 156 H 0.11 0.24 -0.26 -0.55 8.46 8.00 2gfuA4 SER 156 HA -0.01 0.20 0.69 -0.75 4.49 4.61 2gfuA4 SER 156 HB2 0.01 -0.07 0.06 -0.04 3.95 3.91 2gfuA4 SER 156 HB3 -0.02 -0.02 0.08 -0.04 3.93 3.93 2gfuA4 LYS 157 H -0.12 0.25 0.12 -0.55 8.42 8.12 2gfuA4 LYS 157 HA -0.19 0.12 0.18 -0.75 4.32 3.67 2gfuA4 LYS 157 HB2 -0.14 0.05 0.10 -0.04 1.87 1.85 2gfuA4 LYS 157 HB3 -0.21 -0.00 0.05 -0.04 1.79 1.59 2gfuA4 LYS 157 HG2 -0.25 0.02 -0.05 -0.04 1.46 1.14 2gfuA4 LYS 157 HG3 -0.16 0.03 -0.01 -0.04 1.46 1.28 2gfuA4 LYS 157 HD2 -0.16 -0.02 -0.03 -0.04 1.69 1.44 2gfuA4 LYS 157 HD3 -0.14 0.02 -0.03 -0.04 1.68 1.50 2gfuA4 LYS 157 HE2 -0.09 0.01 -0.01 -0.04 2.99 2.87 2gfuA4 LYS 157 HE3 -0.09 0.00 0.01 -0.04 2.99 2.87 2gfuA4 GLU 158 H -0.40 0.08 -0.24 -0.55 8.60 7.49 2gfuA4 GLU 158 HA -0.83 -0.10 0.72 -0.75 4.29 3.32 2gfuA4 GLU 158 HB2 -1.73 0.09 -0.08 -0.04 2.09 0.33 2gfuA4 GLU 158 HB3 -1.62 -0.04 0.11 -0.04 1.99 0.39 2gfuA4 GLU 158 HG2 -0.45 0.08 -0.00 -0.04 2.34 1.92 2gfuA4 GLU 158 HG3 -0.56 0.01 -0.02 -0.04 2.34 1.73 2gfuA4 ALA 159 H -0.30 0.27 -0.31 -0.55 8.40 7.51 2gfuA4 ALA 159 HA -0.31 0.07 0.63 -0.75 4.34 3.97 2gfuA4 ALA 159 HB3 0.23 -0.06 0.04 -0.04 1.41 1.58 2gfuA4 GLN 160 H -0.12 0.53 0.01 -0.55 8.47 8.34 2gfuA4 GLN 160 HA 0.02 0.16 0.55 -0.75 4.36 4.34 2gfuA4 GLN 160 HB2 -0.09 -0.13 0.14 -0.04 2.15 2.02 2gfuA4 GLN 160 HB3 0.01 0.08 0.05 -0.04 2.02 2.12 2gfuA4 GLN 160 HG2 -0.06 0.01 -0.16 -0.04 2.40 2.15 2gfuA4 GLN 160 HG3 -0.08 0.07 -0.51 -0.04 2.39 1.83 2gfuA4 GLN 160 HE21 -0.13 0.07 -0.05 -0.04 6.97 6.82 2gfuA4 GLN 160 HE22 -0.09 -0.04 -0.05 -0.04 7.69 7.46 2gfuA4 LYS 161 H -0.32 0.13 0.09 -0.55 8.42 7.77 2gfuA4 LYS 161 HA -1.83 -0.00 0.45 -0.75 4.32 2.18 2gfuA4 LYS 161 HB2 -0.32 0.01 0.13 -0.04 1.87 1.64 2gfuA4 LYS 161 HB3 -0.24 0.01 0.15 -0.04 1.79 1.68 2gfuA4 LYS 161 HG2 -0.18 0.04 -0.12 -0.04 1.46 1.14 2gfuA4 LYS 161 HG3 -0.21 -0.02 0.04 -0.04 1.46 1.23 2gfuA4 LYS 161 HD2 0.03 -0.00 0.02 -0.04 1.69 1.70 2gfuA4 LYS 161 HD3 -0.05 0.00 0.01 -0.04 1.68 1.59 2gfuA4 LYS 161 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 2gfuA4 LYS 161 HE3 0.06 -0.00 -0.00 -0.04 2.99 3.00 2gfuA4 GLY 162 H -0.52 0.13 0.20 -0.55 8.43 7.69 2gfuA4 GLY 162 HA2 -0.15 -0.02 0.35 -0.51 4.01 3.68 2gfuA4 GLY 162 HA3 -0.20 0.13 0.71 -0.51 4.01 4.14 2gfuA4 GLY 163 H -0.38 0.50 -0.08 -0.55 8.43 7.93 2gfuA4 GLY 163 HA2 -0.45 0.07 0.60 -0.51 4.01 3.71 2gfuA4 GLY 163 HA3 -0.37 0.02 0.07 -0.51 4.01 3.23 2gfuA4 HIS 164 H -0.70 0.04 0.24 -0.55 8.41 7.44 2gfuA4 HIS 164 HA -0.28 0.06 0.37 -0.75 4.63 4.03 2gfuA4 HIS 164 HB2 -0.95 -0.03 0.09 -0.04 3.26 2.33 2gfuA4 HIS 164 HB3 -0.44 0.02 0.03 -0.04 3.20 2.77 2gfuA4 HIS 164 HD2 -0.44 -0.01 0.01 -0.04 6.97 6.49 2gfuA4 HIS 164 HE1 -0.14 0.01 -0.00 -0.04 7.75 7.57 2gfuA4 PHE 165 H -0.92 0.60 0.08 -0.55 8.34 7.55 2gfuA4 PHE 165 HA -0.95 0.06 0.61 -0.75 4.62 3.58 2gfuA4 PHE 165 HB2 -1.58 0.07 -0.09 -0.04 3.15 1.51 2gfuA4 PHE 165 HB3 -0.81 -0.02 -0.11 -0.04 3.06 2.08 2gfuA4 PHE 165 HD2 -2.35 0.02 -0.21 -0.04 7.28 4.70 2gfuA4 PHE 165 HE2 -0.81 0.00 -0.10 -0.04 7.38 6.43 2gfuA4 PHE 165 HZ -0.44 0.01 -0.05 -0.04 7.32 6.80 2gfuA4 TYR 166 H -0.17 0.16 -0.18 -0.55 8.29 7.55 2gfuA4 TYR 166 HA 0.01 0.32 0.25 -0.75 4.56 4.39 2gfuA4 TYR 166 HB2 -0.14 0.10 -0.10 -0.04 3.06 2.88 2gfuA4 TYR 166 HB3 -0.08 0.02 0.01 -0.04 2.98 2.89 2gfuA4 TYR 166 HD2 -0.00 0.17 -0.06 -0.04 7.15 7.21 2gfuA4 TYR 166 HE2 0.01 0.02 -0.04 -0.04 6.85 6.80 2gfuA4 SER 167 H -0.17 0.08 0.01 -0.55 8.46 7.84 2gfuA4 SER 167 HA -0.25 -0.05 0.32 -0.75 4.49 3.75 2gfuA4 SER 167 HB2 -0.05 0.20 0.09 -0.04 3.95 4.15 2gfuA4 SER 167 HB3 -0.12 -0.11 0.14 -0.04 3.93 3.80 2gfuA4 ALA 168 H -0.80 0.06 -0.02 -0.55 8.40 7.10 2gfuA4 ALA 168 HA -0.14 0.12 0.39 -0.75 4.34 3.95 2gfuA4 ALA 168 HB3 -0.19 -0.00 0.04 -0.04 1.41 1.22 2gfuA4 LYS 169 H -0.08 0.40 0.45 -0.55 8.42 8.63 2gfuA4 LYS 169 HA -0.04 0.19 0.76 -0.75 4.32 4.48 2gfuA4 LYS 169 HB2 -0.10 0.10 -0.06 -0.04 1.87 1.77 2gfuA4 LYS 169 HB3 -0.09 -0.09 0.15 -0.04 1.79 1.72 2gfuA4 LYS 169 HG2 -0.01 -0.10 0.06 -0.04 1.46 1.37 2gfuA4 LYS 169 HG3 -0.03 0.05 0.09 -0.04 1.46 1.54 2gfuA4 LYS 169 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 2gfuA4 LYS 169 HD3 -0.08 0.04 -0.01 -0.04 1.68 1.60 2gfuA4 LYS 169 HE2 -0.18 0.04 0.03 -0.04 2.99 2.83 2gfuA4 LYS 169 HE3 -0.00 -0.06 0.01 -0.04 2.99 2.90 2gfuA4 PRO 170 HA 0.03 0.07 0.35 -0.51 4.44 4.38 2gfuA4 PRO 170 HB2 0.03 0.09 0.06 -0.04 2.28 2.42 2gfuA4 PRO 170 HB3 0.02 0.06 0.15 -0.04 2.02 2.21 2gfuA4 PRO 170 HG2 0.03 0.00 0.14 -0.04 2.03 2.17 2gfuA4 PRO 170 HG3 0.02 0.09 0.11 -0.04 2.03 2.22 2gfuA4 PRO 170 HD2 0.00 0.13 0.29 -0.04 3.68 4.06 2gfuA4 PRO 170 HD3 0.01 0.19 0.19 -0.04 3.65 3.99 2gfuA4 GLU 171 H 0.08 0.11 -0.12 -0.55 8.60 8.12 2gfuA4 GLU 171 HA 0.15 0.14 0.59 -0.75 4.29 4.42 2gfuA4 GLU 171 HB2 0.37 0.14 0.11 -0.04 2.09 2.66 2gfuA4 GLU 171 HB3 0.16 0.00 0.06 -0.04 1.99 2.18 2gfuA4 GLU 171 HG2 0.11 -0.10 0.04 -0.04 2.34 2.35 2gfuA4 GLU 171 HG3 0.23 0.08 -0.04 -0.04 2.34 2.57 2gfuA4 ILE 172 H 0.06 0.14 -0.05 -0.55 8.25 7.85 2gfuA4 ILE 172 HA 0.27 0.12 0.68 -0.75 4.18 4.49 2gfuA4 ILE 172 HB -0.10 -0.03 0.37 -0.04 1.89 2.09 2gfuA4 ILE 172 HG12 -1.29 -0.00 0.07 -0.04 1.49 0.22 2gfuA4 ILE 172 HG13 -0.37 -0.20 0.09 -0.04 1.21 0.69 2gfuA4 ILE 172 HG23 0.03 0.03 0.13 -0.04 0.93 1.08 2gfuA4 ILE 172 HD13 -0.54 0.09 0.13 -0.04 0.88 0.51 2gfuA4 LEU 173 H 0.07 0.41 -0.02 -0.55 8.37 8.28 2gfuA4 LEU 173 HA 0.09 0.06 0.51 -0.75 4.35 4.27 2gfuA4 LEU 173 HB2 0.05 0.14 0.14 -0.04 1.64 1.93 2gfuA4 LEU 173 HB3 0.06 -0.03 0.03 -0.04 1.64 1.66 2gfuA4 LEU 173 HG 0.03 0.05 -0.30 -0.04 1.64 1.38 2gfuA4 LEU 173 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.86 2gfuA4 LEU 173 HD23 0.04 -0.00 -0.09 -0.04 0.89 0.79 2gfuA4 ARG 174 H 0.08 0.54 0.00 -0.55 8.46 8.54 2gfuA4 ARG 174 HA 0.02 -0.04 0.36 -0.75 4.34 3.92 2gfuA4 ARG 174 HB2 0.04 0.02 0.20 -0.04 1.90 2.12 2gfuA4 ARG 174 HB3 0.08 0.16 0.26 -0.04 1.80 2.25 2gfuA4 ARG 174 HG2 -0.05 -0.12 0.10 -0.04 1.67 1.55 2gfuA4 ARG 174 HG3 -0.02 -0.02 0.05 -0.04 1.67 1.65 2gfuA4 ARG 174 HD2 -0.00 0.17 0.02 -0.04 3.22 3.36 2gfuA4 ARG 174 HD3 -0.10 -0.00 -0.26 -0.04 3.22 2.82 2gfuA4 ALA 175 H 0.19 0.34 -0.32 -0.55 8.40 8.07 2gfuA4 ALA 175 HA 0.19 -0.04 0.56 -0.75 4.34 4.29 2gfuA4 ALA 175 HB3 0.42 0.15 0.24 -0.04 1.41 2.18 2gfuA4 MET 176 H 0.14 0.51 -0.05 -0.55 8.47 8.52 2gfuA4 MET 176 HA 0.20 -0.04 0.54 -0.75 4.52 4.47 2gfuA4 MET 176 HB2 0.15 0.12 0.20 -0.04 2.15 2.58 2gfuA4 MET 176 HB3 0.23 -0.13 0.10 -0.04 2.03 2.20 2gfuA4 MET 176 HG2 -0.09 -0.11 0.04 -0.04 2.63 2.44 2gfuA4 MET 176 HG3 0.14 0.27 0.13 -0.04 2.56 3.06 2gfuA4 MET 176 HE3 0.34 0.02 -0.04 -0.04 2.10 2.38 2gfuA4 GLN 177 H 0.06 0.53 -0.10 -0.55 8.47 8.41 2gfuA4 GLN 177 HA 0.02 0.02 0.51 -0.75 4.36 4.15 2gfuA4 GLN 177 HB2 -0.01 0.06 0.07 -0.04 2.15 2.23 2gfuA4 GLN 177 HB3 0.00 -0.04 0.03 -0.04 2.02 1.97 2gfuA4 GLN 177 HG2 0.05 -0.03 -0.04 -0.04 2.40 2.34 2gfuA4 GLN 177 HG3 0.04 0.08 -0.28 -0.04 2.39 2.18 2gfuA4 GLN 177 HE21 0.04 -0.05 -0.18 -0.04 6.97 6.74 2gfuA4 GLN 177 HE22 0.03 -0.02 -0.05 -0.04 7.69 7.61 2gfuA4 ARG 178 H -0.07 0.78 0.10 -0.55 8.46 8.72 2gfuA4 ARG 178 HA -0.10 0.03 0.51 -0.75 4.34 4.03 2gfuA4 ARG 178 HB2 -0.29 -0.04 0.09 -0.04 1.90 1.63 2gfuA4 ARG 178 HB3 -0.21 0.02 0.12 -0.04 1.80 1.68 2gfuA4 ARG 178 HG2 -0.48 0.18 0.04 -0.04 1.67 1.37 2gfuA4 ARG 178 HG3 -1.04 -0.03 0.01 -0.04 1.67 0.58 2gfuA4 ARG 178 HD2 -1.34 -0.06 -0.07 -0.04 3.22 1.71 2gfuA4 ARG 178 HD3 -0.51 0.01 -0.02 -0.04 3.22 2.66 2gfuA4 ALA 179 H 0.09 0.61 -0.10 -0.55 8.40 8.46 2gfuA4 ALA 179 HA 0.17 0.01 0.48 -0.75 4.34 4.25 2gfuA4 ALA 179 HB3 0.14 0.00 0.04 -0.04 1.41 1.56 2gfuA4 ASP 180 H -0.07 0.45 -0.33 -0.55 8.40 7.91 2gfuA4 ASP 180 HA -0.25 -0.07 0.36 -0.75 4.63 3.92 2gfuA4 ASP 180 HB2 -0.05 0.08 0.17 -0.04 2.71 2.86 2gfuA4 ASP 180 HB3 -0.03 0.09 0.15 -0.04 2.70 2.87 2gfuA4 GLU 181 H -0.05 0.40 -0.28 -0.55 8.60 8.13 2gfuA4 GLU 181 HA -0.04 0.04 0.54 -0.75 4.29 4.08 2gfuA4 GLU 181 HB2 -0.04 0.02 0.11 -0.04 2.09 2.14 2gfuA4 GLU 181 HB3 -0.04 0.17 0.15 -0.04 1.99 2.23 2gfuA4 GLU 181 HG2 -0.04 0.02 -0.02 -0.04 2.34 2.26 2gfuA4 GLU 181 HG3 -0.03 -0.05 -0.21 -0.04 2.34 2.01 2gfuA4 ALA 182 H -0.03 0.42 -0.16 -0.55 8.40 8.08 2gfuA4 ALA 182 HA -0.02 0.03 0.50 -0.75 4.34 4.10 2gfuA4 ALA 182 HB3 0.02 0.00 -0.04 -0.04 1.41 1.36 2gfuA4 LEU 183 H -0.11 0.68 -0.03 -0.55 8.37 8.36 2gfuA4 LEU 183 HA -0.05 0.08 0.62 -0.75 4.35 4.24 2gfuA4 LEU 183 HB2 -0.09 0.08 0.17 -0.04 1.64 1.76 2gfuA4 LEU 183 HB3 -0.17 -0.08 0.07 -0.04 1.64 1.42 2gfuA4 LEU 183 HG -0.20 0.09 -0.34 -0.04 1.64 1.14 2gfuA4 LEU 183 HD13 -0.96 -0.05 -0.37 -0.04 0.93 -0.49 2gfuA4 LEU 183 HD23 -0.16 -0.01 -0.19 -0.04 0.89 0.48 2gfuA4 ASN 184 H -0.07 0.33 -0.22 -0.55 8.53 8.02 2gfuA4 ASN 184 HA -0.03 0.09 0.66 -0.75 4.76 4.73 2gfuA4 ASN 184 HB2 -0.03 -0.09 0.09 -0.04 2.88 2.82 2gfuA4 ASN 184 HB3 -0.06 0.11 0.15 -0.04 2.79 2.95 2gfuA4 ASN 184 HD21 -0.04 0.51 0.01 -0.04 7.03 7.48 2gfuA4 ASN 184 HD22 -0.02 -0.13 -0.08 -0.04 7.74 7.47 2gfuA4 LYS 185 H -0.03 0.12 -0.46 -0.55 8.42 7.50 2gfuA4 LYS 185 HA -0.01 0.13 0.86 -0.75 4.32 4.54 2gfuA4 LYS 185 HB2 -0.02 0.10 0.26 -0.04 1.87 2.18 2gfuA4 LYS 185 HB3 -0.01 -0.09 0.12 -0.04 1.79 1.77 2gfuA4 LYS 185 HG2 -0.01 0.06 -0.13 -0.04 1.46 1.33 2gfuA4 LYS 185 HG3 -0.02 0.08 -0.04 -0.04 1.46 1.44 2gfuA4 LYS 185 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 2gfuA4 LYS 185 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.59 2gfuA4 LYS 185 HE2 -0.02 0.04 0.02 -0.04 2.99 2.99 2gfuA4 LYS 185 HE3 -0.01 -0.05 0.03 -0.04 2.99 2.92 2gfuA4 ASP 186 H -0.01 0.20 0.24 -0.55 8.40 8.28 2gfuA4 ASP 186 HA -0.01 0.22 0.85 -0.75 4.63 4.94 2gfuA4 ASP 186 HB2 -0.01 0.11 -0.12 -0.04 2.71 2.65 2gfuA4 ASP 186 HB3 -0.01 -0.08 0.04 -0.04 2.70 2.61 2gfuA4 LYS 187 H -0.01 0.21 0.22 -0.55 8.42 8.29 2gfuA4 LYS 187 HA -0.00 0.29 0.48 -0.75 4.32 4.34 2gfuA4 LYS 187 HB2 -0.01 -0.04 0.11 -0.04 1.87 1.90 2gfuA4 LYS 187 HB3 -0.01 -0.02 0.22 -0.04 1.79 1.94 2gfuA4 LYS 187 HG2 -0.01 -0.04 0.17 -0.04 1.46 1.54 2gfuA4 LYS 187 HG3 -0.01 0.02 0.09 -0.04 1.46 1.52 2gfuA4 LYS 187 HD2 -0.01 0.11 -0.12 -0.04 1.69 1.63 2gfuA4 LYS 187 HD3 -0.01 0.03 0.05 -0.04 1.68 1.71 2gfuA4 LYS 187 HE2 -0.00 0.00 0.05 -0.04 2.99 3.00 2gfuA4 LYS 187 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2gfuA4 ILE 188 H -0.00 0.11 -0.18 -0.55 8.25 7.63 2gfuA4 ILE 188 HA 0.00 0.04 0.40 -0.75 4.18 3.87 2gfuA4 ILE 188 HB -0.00 -0.01 0.09 -0.04 1.89 1.93 2gfuA4 ILE 188 HG12 -0.00 0.02 0.00 -0.04 1.49 1.47 2gfuA4 ILE 188 HG13 -0.00 0.00 0.05 -0.04 1.21 1.21 2gfuA4 ILE 188 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.80 2gfuA4 ILE 188 HD13 -0.00 0.01 -0.01 -0.04 0.88 0.84 2gfuA4 LYS 189 H -0.00 0.52 -0.21 -0.55 8.42 8.17 2gfuA4 LYS 189 HA -0.01 0.06 0.52 -0.75 4.32 4.14 2gfuA4 LYS 189 HB2 -0.01 0.20 0.12 -0.04 1.87 2.14 2gfuA4 LYS 189 HB3 -0.02 -0.01 -0.01 -0.04 1.79 1.71 2gfuA4 LYS 189 HG2 -0.02 0.03 -0.02 -0.04 1.46 1.41 2gfuA4 LYS 189 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.36 2gfuA4 LYS 189 HD2 -0.01 -0.05 0.06 -0.04 1.69 1.66 2gfuA4 LYS 189 HD3 -0.01 -0.05 0.13 -0.04 1.68 1.70 2gfuA4 LYS 189 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 2gfuA4 LYS 189 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 2gfuA4 ARG 190 H 0.02 0.41 -0.07 -0.55 8.46 8.27 2gfuA4 ARG 190 HA 0.09 0.11 0.80 -0.75 4.34 4.59 2gfuA4 ARG 190 HB2 0.16 -0.05 0.07 -0.04 1.90 2.04 2gfuA4 ARG 190 HB3 0.06 0.03 0.08 -0.04 1.80 1.93 2gfuA4 ARG 190 HG2 0.04 -0.05 -0.06 -0.04 1.67 1.55 2gfuA4 ARG 190 HG3 0.02 0.26 0.01 -0.04 1.67 1.92 2gfuA4 ARG 190 HD2 0.02 -0.17 0.10 -0.04 3.22 3.13 2gfuA4 ARG 190 HD3 0.03 0.15 0.15 -0.04 3.22 3.51 2gfuA4 LEU 191 H 0.03 0.40 0.04 -0.55 8.37 8.29 2gfuA4 LEU 191 HA 0.06 0.02 0.35 -0.75 4.35 4.03 2gfuA4 LEU 191 HB2 0.01 0.04 0.08 -0.04 1.64 1.73 2gfuA4 LEU 191 HB3 0.02 0.02 0.06 -0.04 1.64 1.69 2gfuA4 LEU 191 HG 0.03 -0.01 0.06 -0.04 1.64 1.68 2gfuA4 LEU 191 HD13 -0.00 -0.02 -0.14 -0.04 0.93 0.73 2gfuA4 LEU 191 HD23 0.02 -0.00 0.02 -0.04 0.89 0.88 2gfuA4 GLU 192 H 0.01 0.18 -0.50 -0.55 8.60 7.75 2gfuA4 GLU 192 HA -0.00 -0.02 0.44 -0.75 4.29 3.96 2gfuA4 GLU 192 HB2 -0.01 0.07 0.13 -0.04 2.09 2.25 2gfuA4 GLU 192 HB3 -0.01 0.22 0.03 -0.04 1.99 2.20 2gfuA4 GLU 192 HG2 -0.02 0.03 -0.16 -0.04 2.34 2.14 2gfuA4 GLU 192 HG3 -0.01 -0.07 0.04 -0.04 2.34 2.25 2gfuA4 LEU 193 H 0.02 0.29 -0.34 -0.55 8.37 7.79 2gfuA4 LEU 193 HA -0.03 0.16 0.69 -0.75 4.35 4.42 2gfuA4 LEU 193 HB2 0.01 0.09 0.15 -0.04 1.64 1.85 2gfuA4 LEU 193 HB3 -0.06 -0.11 0.00 -0.04 1.64 1.43 2gfuA4 LEU 193 HG -0.05 -0.02 -0.32 -0.04 1.64 1.22 2gfuA4 LEU 193 HD13 -0.12 0.04 0.04 -0.04 0.93 0.84 2gfuA4 LEU 193 HD23 -0.11 -0.00 -0.03 -0.04 0.89 0.70 2gfuA4 ALA 194 H 0.05 0.64 0.15 -0.55 8.40 8.70 2gfuA4 ALA 194 HA 0.11 -0.04 0.19 -0.75 4.34 3.84 2gfuA4 ALA 194 HB3 0.13 0.01 -0.01 -0.04 1.41 1.50 2gfuA4 VAL 195 H -0.08 -0.02 -0.43 -0.55 8.24 7.17 2gfuA4 VAL 195 HA -0.19 -0.09 0.22 -0.75 4.13 3.31 2gfuA4 VAL 195 HB -0.36 0.17 0.34 -0.04 2.12 2.23 2gfuA4 VAL 195 HG13 -0.19 -0.02 -0.15 -0.04 0.97 0.57 2gfuA4 VAL 195 HG23 -1.08 -0.04 -0.30 -0.04 0.95 -0.52 2gfuA4 SER 196 H -0.07 -0.05 -0.05 -0.55 8.46 7.75 2gfuA4 SER 196 HA -0.05 0.16 0.28 -0.75 4.49 4.13 2gfuA4 SER 196 HB2 -0.05 0.03 0.05 -0.04 3.95 3.93 2gfuA4 SER 196 HB3 -0.06 -0.09 0.06 -0.04 3.93 3.80 2gfuA4 ASP 197 H -0.04 0.26 0.22 -0.55 8.40 8.29 2gfuA4 ASP 197 HA -0.03 0.11 0.74 -0.75 4.63 4.69 2gfuA4 ASP 197 HB2 -0.04 -0.03 0.07 -0.04 2.71 2.67 2gfuA4 ASP 197 HB3 -0.03 -0.06 0.02 -0.04 2.70 2.60 2gfuA4 GLU 198 H -0.03 0.23 0.01 -0.55 8.60 8.27 2gfuA4 GLU 198 HA -0.02 0.14 0.57 -0.75 4.29 4.23 2gfuA4 GLU 198 HB2 -0.02 0.02 -0.10 -0.04 2.09 1.95 2gfuA4 GLU 198 HB3 -0.02 -0.03 0.15 -0.04 1.99 2.05 2gfuA4 GLU 198 HG2 -0.01 0.05 -0.08 -0.04 2.34 2.26 2gfuA4 GLU 198 HG3 -0.01 0.01 0.00 -0.04 2.34 2.30 2gfuA4 PRO 199 HA 0.01 0.15 0.65 -0.51 4.44 4.74 2gfuA4 PRO 199 HB2 0.01 -0.02 -0.05 -0.04 2.28 2.18 2gfuA4 PRO 199 HB3 0.00 0.18 -0.14 -0.04 2.02 2.02 2gfuA4 PRO 199 HG2 -0.01 0.08 -0.01 -0.04 2.03 2.05 2gfuA4 PRO 199 HG3 -0.02 0.19 -0.10 -0.04 2.03 2.06 2gfuA4 PRO 199 HD2 -0.01 0.13 -0.05 -0.04 3.68 3.70 2gfuA4 PRO 199 HD3 -0.02 -0.04 -0.19 -0.04 3.65 3.36 2gfuA4 SER 200 H -0.00 0.24 -0.01 -0.55 8.46 8.13 2gfuA4 SER 200 HA -0.01 0.05 0.33 -0.75 4.49 4.11 2gfuA4 SER 200 HB2 -0.00 -0.06 -0.10 -0.04 3.95 3.75 2gfuA4 SER 200 HB3 -0.00 -0.06 -0.03 -0.04 3.93 3.80 2gfuA4 GLU 201 H -0.00 0.16 0.03 -0.55 8.60 8.24 2gfuA4 GLU 201 HA -0.01 0.14 0.44 -0.75 4.29 4.11 2gfuA4 GLU 201 HB2 -0.00 -0.03 0.01 -0.04 2.09 2.03 2gfuA4 GLU 201 HB3 -0.00 0.13 0.11 -0.04 1.99 2.19 2gfuA4 GLU 201 HG2 -0.01 0.03 0.06 -0.04 2.34 2.39 2gfuA4 GLU 201 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.31