============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 3 0.840 32.602 41.617 19.233 -99.200 -91.000 TYR 9 0.840 36.493 44.857 41.606 -99.200 -91.000 TRP 24 1.040 31.150 41.367 31.477 -99.200 -91.000 TRP6 24 1.020 31.152 39.633 33.062 -99.200 -91.000 TRP 28 1.040 27.235 41.490 21.599 -99.200 -91.000 TRP6 28 1.020 29.030 40.119 22.275 -99.200 -91.000 TYR 32 0.840 37.738 42.079 13.458 -99.200 -91.000 HIS 36 0.900 23.416 47.733 13.686 -99.200 -91.000 TRP 41 1.040 27.603 38.177 30.411 -99.200 -91.000 TRP6 41 1.020 28.382 39.477 28.602 -99.200 -91.000 TYR 45 0.840 36.286 36.089 42.457 -99.200 -91.000 TRP 57 1.040 23.449 35.674 29.200 -99.200 -91.000 TRP6 57 1.020 22.072 35.906 27.302 -99.200 -91.000 TRP 69 1.040 6.675 42.613 20.319 -99.200 -91.000 TRP6 69 1.020 6.769 40.266 20.560 -99.200 -91.000 HIS 76 0.900 21.577 29.676 32.830 -99.200 -91.000 PHE 79 1.000 31.720 34.134 31.324 -99.200 -91.000 TRP 101 1.040 37.834 35.600 34.841 -99.200 -91.000 TRP6 101 1.020 37.048 34.588 36.822 -99.200 -91.000 TYR 102 0.840 37.375 27.673 31.460 -99.200 -91.000 PHE 109 1.000 35.099 37.429 31.508 -99.200 -91.000 TYR 123 0.840 32.452 37.640 25.868 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1swfB1 SER 52 HA 0.34 -0.03 0.10 -0.75 4.49 4.16 1swfB1 SER 52 HB2 0.17 0.00 0.05 -0.04 3.95 4.13 1swfB1 SER 52 HB3 0.12 0.09 0.01 -0.04 3.93 4.11 1swfB1 ARG 53 H 0.06 0.18 0.13 -0.55 8.46 8.28 1swfB1 ARG 53 HA 0.19 0.31 1.16 -0.75 4.34 5.25 1swfB1 ARG 53 HB2 0.03 -0.03 0.13 -0.04 1.90 1.99 1swfB1 ARG 53 HB3 0.03 0.01 -0.03 -0.04 1.80 1.77 1swfB1 ARG 53 HG2 0.10 0.02 -0.12 -0.04 1.67 1.63 1swfB1 ARG 53 HG3 0.09 -0.04 -0.12 -0.04 1.67 1.55 1swfB1 ARG 53 HD2 0.04 -0.00 -0.03 -0.04 3.22 3.19 1swfB1 ARG 53 HD3 0.04 0.00 -0.07 -0.04 3.22 3.15 1swfB1 TYR 54 H 0.33 0.81 0.42 -0.55 8.29 9.30 1swfB1 TYR 54 HA 0.02 0.17 1.04 -0.75 4.56 5.03 1swfB1 TYR 54 HB2 0.01 -0.06 -0.01 -0.04 3.06 2.95 1swfB1 TYR 54 HB3 -0.11 0.14 0.09 -0.04 2.98 3.06 1swfB1 TYR 54 HD2 0.25 0.15 -0.22 -0.04 7.15 7.29 1swfB1 TYR 54 HE2 0.28 -0.05 -0.35 -0.04 6.85 6.69 1swfB1 VAL 55 H 0.05 0.18 0.27 -0.55 8.24 8.20 1swfB1 VAL 55 HA 0.01 0.19 0.75 -0.75 4.13 4.32 1swfB1 VAL 55 HB -0.01 -0.01 0.24 -0.04 2.12 2.30 1swfB1 VAL 55 HG13 -0.02 0.00 -0.13 -0.04 0.97 0.78 1swfB1 VAL 55 HG23 -0.02 0.00 0.12 -0.04 0.95 1.01 1swfB1 LEU 56 H -0.04 0.69 0.37 -0.55 8.37 8.84 1swfB1 LEU 56 HA -0.03 0.39 1.15 -0.75 4.35 5.11 1swfB1 LEU 56 HB2 -0.05 0.04 -0.09 -0.04 1.64 1.51 1swfB1 LEU 56 HB3 -0.09 -0.04 -0.26 -0.04 1.64 1.20 1swfB1 LEU 56 HG -0.25 -0.13 -0.22 -0.04 1.64 1.00 1swfB1 LEU 56 HD13 -0.64 0.00 -0.48 -0.04 0.93 -0.23 1swfB1 LEU 56 HD23 -0.74 -0.00 -0.35 -0.04 0.89 -0.24 1swfB1 THR 57 H 0.03 0.51 0.36 -0.55 8.28 8.63 1swfB1 THR 57 HA -0.02 0.26 0.85 -0.75 4.39 4.72 1swfB1 THR 57 HB -0.01 -0.02 0.00 -0.04 4.32 4.26 1swfB1 THR 57 HG23 0.01 0.00 0.01 -0.04 1.22 1.20 1swfB1 GLY 58 H 0.03 0.54 0.41 -0.55 8.43 8.86 1swfB1 GLY 58 HA2 0.11 0.05 0.62 -0.51 4.01 4.27 1swfB1 GLY 58 HA3 0.17 0.13 0.62 -0.51 4.01 4.42 1swfB1 ARG 59 H 0.14 0.58 0.44 -0.55 8.46 9.07 1swfB1 ARG 59 HA 0.10 0.31 1.02 -0.75 4.34 5.02 1swfB1 ARG 59 HB2 0.05 -0.06 0.02 -0.04 1.90 1.87 1swfB1 ARG 59 HB3 0.02 0.06 0.11 -0.04 1.80 1.94 1swfB1 ARG 59 HG2 0.04 -0.12 -0.46 -0.04 1.67 1.10 1swfB1 ARG 59 HG3 0.02 -0.02 -0.07 -0.04 1.67 1.56 1swfB1 ARG 59 HD2 0.03 0.11 0.12 -0.04 3.22 3.44 1swfB1 ARG 59 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.11 1swfB1 TYR 60 H 0.02 0.58 0.38 -0.55 8.29 8.72 1swfB1 TYR 60 HA 0.03 0.19 0.92 -0.75 4.56 4.95 1swfB1 TYR 60 HB2 0.00 0.06 0.00 -0.04 3.06 3.09 1swfB1 TYR 60 HB3 -0.01 -0.05 -0.25 -0.04 2.98 2.64 1swfB1 TYR 60 HD2 -0.03 0.11 -0.35 -0.04 7.15 6.85 1swfB1 TYR 60 HE2 -0.03 0.03 -0.11 -0.04 6.85 6.69 1swfB1 ASP 61 H 0.13 0.68 0.24 -0.55 8.40 8.90 1swfB1 ASP 61 HA -0.11 0.06 0.69 -0.75 4.63 4.52 1swfB1 ASP 61 HB2 0.02 0.03 0.13 -0.04 2.71 2.85 1swfB1 ASP 61 HB3 0.07 -0.05 0.28 -0.04 2.70 2.95 1swfB1 SER 62 H -0.30 0.24 0.13 -0.55 8.46 7.99 1swfB1 SER 62 HA -0.08 0.10 0.42 -0.75 4.49 4.18 1swfB1 SER 62 HB2 -0.11 0.15 0.16 -0.04 3.95 4.11 1swfB1 SER 62 HB3 -0.66 -0.10 -0.11 -0.04 3.93 3.02 1swfB1 ALA 63 H -0.04 -0.01 -0.49 -0.55 8.40 7.31 1swfB1 ALA 63 HA 0.02 0.22 0.74 -0.75 4.34 4.56 1swfB1 ALA 63 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.41 1swfB1 PRO 64 HA 0.05 -0.03 0.48 -0.51 4.44 4.42 1swfB1 PRO 64 HB2 0.08 0.20 -0.08 -0.04 2.28 2.45 1swfB1 PRO 64 HB3 0.09 -0.04 0.09 -0.04 2.02 2.13 1swfB1 PRO 64 HG2 0.09 0.02 -0.01 -0.04 2.03 2.09 1swfB1 PRO 64 HG3 0.12 0.06 0.04 -0.04 2.03 2.22 1swfB1 PRO 64 HD2 0.06 0.13 -0.03 -0.04 3.68 3.79 1swfB1 PRO 64 HD3 0.07 0.11 -0.46 -0.04 3.65 3.32 1swfB1 ALA 65 H 0.05 0.07 0.17 -0.55 8.40 8.14 1swfB1 ALA 65 HA 0.03 0.13 0.54 -0.75 4.34 4.29 1swfB1 ALA 65 HB3 0.03 -0.02 0.15 -0.04 1.41 1.53 1swfB1 THR 66 H 0.03 0.13 0.17 -0.55 8.28 8.05 1swfB1 THR 66 HA 0.04 0.32 1.07 -0.75 4.39 5.06 1swfB1 THR 66 HB 0.03 0.01 0.17 -0.04 4.32 4.49 1swfB1 THR 66 HG23 0.04 0.05 -0.24 -0.04 1.22 1.02 1swfB1 ASP 67 H 0.03 0.06 0.02 -0.55 8.40 7.96 1swfB1 ASP 67 HA 0.02 0.18 0.53 -0.75 4.63 4.61 1swfB1 ASP 67 HB2 0.02 0.07 0.09 -0.04 2.71 2.84 1swfB1 ASP 67 HB3 0.02 0.05 0.11 -0.04 2.70 2.84 1swfB1 GLY 68 H 0.03 0.02 -0.66 -0.55 8.43 7.27 1swfB1 GLY 68 HA2 0.04 0.07 0.18 -0.51 4.01 3.79 1swfB1 GLY 68 HA3 0.03 0.14 0.63 -0.51 4.01 4.30 1swfB1 SER 69 H 0.04 -0.15 -0.15 -0.55 8.46 7.65 1swfB1 SER 69 HA 0.04 0.09 0.48 -0.75 4.49 4.34 1swfB1 SER 69 HB2 0.05 -0.06 0.02 -0.04 3.95 3.92 1swfB1 SER 69 HB3 0.05 0.04 0.13 -0.04 3.93 4.10 1swfB1 GLY 70 H 0.05 0.02 0.15 -0.55 8.43 8.11 1swfB1 GLY 70 HA2 0.10 0.19 0.70 -0.51 4.01 4.49 1swfB1 GLY 70 HA3 0.08 -0.01 0.33 -0.51 4.01 3.90 1swfB1 THR 71 H 0.20 0.59 0.32 -0.55 8.28 8.85 1swfB1 THR 71 HA 0.13 0.08 0.90 -0.75 4.39 4.75 1swfB1 THR 71 HB 0.28 -0.07 0.22 -0.04 4.32 4.71 1swfB1 THR 71 HG23 0.18 0.03 -0.05 -0.04 1.22 1.35 1swfB1 ALA 72 H 0.10 0.14 0.23 -0.55 8.40 8.32 1swfB1 ALA 72 HA 0.11 0.24 0.72 -0.75 4.34 4.65 1swfB1 ALA 72 HB3 0.07 0.00 0.13 -0.04 1.41 1.57 1swfB1 LEU 73 H 0.13 0.59 0.46 -0.55 8.37 9.00 1swfB1 LEU 73 HA 0.16 0.17 0.96 -0.75 4.35 4.88 1swfB1 LEU 73 HB2 0.22 0.02 0.03 -0.04 1.64 1.86 1swfB1 LEU 73 HB3 0.19 -0.03 -0.04 -0.04 1.64 1.72 1swfB1 LEU 73 HG 0.16 0.03 -0.14 -0.04 1.64 1.64 1swfB1 LEU 73 HD13 0.35 -0.03 -0.43 -0.04 0.93 0.78 1swfB1 LEU 73 HD23 -0.00 -0.01 -0.21 -0.04 0.89 0.63 1swfB1 GLY 74 H 0.20 0.65 0.44 -0.55 8.43 9.17 1swfB1 GLY 74 HA2 0.08 0.17 0.68 -0.51 4.01 4.43 1swfB1 GLY 74 HA3 0.08 0.00 0.50 -0.51 4.01 4.07 1swfB1 TRP 75 H -0.15 0.54 0.41 -0.55 7.97 8.22 1swfB1 TRP 75 HA -0.00 0.16 0.77 -0.75 4.62 4.79 1swfB1 TRP 75 HB2 -0.13 0.06 -0.10 -0.04 3.23 3.02 1swfB1 TRP 75 HB3 -0.14 0.02 -0.30 -0.04 3.23 2.77 1swfB1 TRP 75 HD1 -0.23 0.05 -0.42 -0.04 7.22 6.58 1swfB1 TRP 75 HE1 -1.83 -0.02 -0.27 -0.04 10.20 8.04 1swfB1 TRP 75 HE3 -0.18 -0.02 -0.40 -0.04 7.59 6.95 1swfB1 TRP 75 HZ2 -1.67 -0.02 -0.26 -0.04 7.44 5.45 1swfB1 TRP 75 HZ3 -0.22 0.01 -0.34 -0.04 7.13 6.55 1swfB1 TRP 75 HH2 -0.48 0.01 -0.29 -0.04 7.19 6.39 1swfB1 THR 76 H 0.25 0.72 0.43 -0.55 8.28 9.13 1swfB1 THR 76 HA 0.08 0.31 1.27 -0.75 4.39 5.30 1swfB1 THR 76 HB 0.03 -0.02 0.13 -0.04 4.32 4.42 1swfB1 THR 76 HG23 -0.07 -0.00 -0.19 -0.04 1.22 0.91 1swfB1 VAL 77 H -0.04 0.64 0.34 -0.55 8.24 8.63 1swfB1 VAL 77 HA -0.19 0.35 1.10 -0.75 4.13 4.63 1swfB1 VAL 77 HB -0.59 -0.07 0.07 -0.04 2.12 1.48 1swfB1 VAL 77 HG13 -1.30 0.00 -0.33 -0.04 0.97 -0.70 1swfB1 VAL 77 HG23 -0.12 0.01 -0.24 -0.04 0.95 0.56 1swfB1 ALA 78 H -0.24 0.26 0.20 -0.55 8.40 8.06 1swfB1 ALA 78 HA -0.31 0.14 0.98 -0.75 4.34 4.40 1swfB1 ALA 78 HB3 -0.08 0.02 0.14 -0.04 1.41 1.45 1swfB1 TRP 79 H -0.11 0.69 0.28 -0.55 7.97 8.29 1swfB1 TRP 79 HA -0.42 0.12 0.46 -0.75 4.62 4.01 1swfB1 TRP 79 HB2 -0.14 -0.02 0.16 -0.04 3.23 3.19 1swfB1 TRP 79 HB3 -0.25 -0.04 0.10 -0.04 3.23 3.00 1swfB1 TRP 79 HD1 -0.17 0.01 -0.44 -0.04 7.22 6.57 1swfB1 TRP 79 HE1 -0.31 -0.01 -0.17 -0.04 10.20 9.66 1swfB1 TRP 79 HE3 -1.75 0.01 -0.16 -0.04 7.59 5.66 1swfB1 TRP 79 HZ2 -0.24 -0.00 -0.14 -0.04 7.44 7.02 1swfB1 TRP 79 HZ3 -0.25 -0.02 -0.19 -0.04 7.13 6.62 1swfB1 TRP 79 HH2 -0.57 -0.04 -0.19 -0.04 7.19 6.36 1swfB1 LYS 80 H 0.18 0.70 -0.23 -0.55 8.42 8.51 1swfB1 LYS 80 HA 0.19 0.27 1.03 -0.75 4.32 5.05 1swfB1 LYS 80 HB2 0.07 -0.11 -0.04 -0.04 1.87 1.75 1swfB1 LYS 80 HB3 0.06 -0.03 0.05 -0.04 1.79 1.83 1swfB1 LYS 80 HG2 0.03 -0.01 -0.20 -0.04 1.46 1.24 1swfB1 LYS 80 HG3 0.05 0.19 0.11 -0.04 1.46 1.76 1swfB1 LYS 80 HD2 0.06 -0.03 -0.00 -0.04 1.69 1.68 1swfB1 LYS 80 HD3 0.05 -0.06 -0.02 -0.04 1.68 1.61 1swfB1 LYS 80 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.93 1swfB1 LYS 80 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.88 1swfB1 ASN 81 H 0.09 0.49 0.27 -0.55 8.53 8.83 1swfB1 ASN 81 HA -0.11 0.17 0.67 -0.75 4.76 4.74 1swfB1 ASN 81 HB2 -0.45 -0.07 0.33 -0.04 2.88 2.65 1swfB1 ASN 81 HB3 -0.46 0.13 0.12 -0.04 2.79 2.54 1swfB1 ASN 81 HD21 -0.17 0.07 0.01 -0.04 7.03 6.90 1swfB1 ASN 81 HD22 -0.85 0.42 0.07 -0.04 7.74 7.33 1swfB1 ASN 82 H -0.36 0.16 0.20 -0.55 8.53 7.98 1swfB1 ASN 82 HA -0.11 0.07 0.41 -0.75 4.76 4.38 1swfB1 ASN 82 HB2 -0.30 0.05 0.00 -0.04 2.88 2.59 1swfB1 ASN 82 HB3 -0.16 0.04 0.14 -0.04 2.79 2.76 1swfB1 ASN 82 HD21 -0.32 0.05 0.14 -0.04 7.03 6.87 1swfB1 ASN 82 HD22 -0.21 0.04 0.13 -0.04 7.74 7.66 1swfB1 TYR 83 H -0.52 -0.06 -0.28 -0.55 8.29 6.88 1swfB1 TYR 83 HA 0.00 0.21 0.49 -0.75 4.56 4.51 1swfB1 TYR 83 HB2 0.00 0.02 -0.08 -0.04 3.06 2.96 1swfB1 TYR 83 HB3 -0.00 0.03 0.05 -0.04 2.98 3.01 1swfB1 TYR 83 HD2 -0.03 0.04 -0.03 -0.04 7.15 7.09 1swfB1 TYR 83 HE2 -0.06 0.05 0.05 -0.04 6.85 6.86 1swfB1 ARG 84 H 0.06 -0.01 0.01 -0.55 8.46 7.97 1swfB1 ARG 84 HA 0.08 0.29 0.93 -0.75 4.34 4.89 1swfB1 ARG 84 HB2 0.10 -0.04 0.07 -0.04 1.90 1.98 1swfB1 ARG 84 HB3 0.14 0.06 -0.20 -0.04 1.80 1.76 1swfB1 ARG 84 HG2 0.30 -0.06 -0.23 -0.04 1.67 1.64 1swfB1 ARG 84 HG3 0.26 0.01 -0.14 -0.04 1.67 1.76 1swfB1 ARG 84 HD2 0.23 -0.14 -0.06 -0.04 3.22 3.22 1swfB1 ARG 84 HD3 0.39 0.02 -0.10 -0.04 3.22 3.49 1swfB1 ASN 85 H 0.01 0.25 0.07 -0.55 8.53 8.31 1swfB1 ASN 85 HA 0.03 0.21 0.89 -0.75 4.76 5.13 1swfB1 ASN 85 HB2 -0.00 0.14 -0.20 -0.04 2.88 2.78 1swfB1 ASN 85 HB3 -0.14 0.02 0.12 -0.04 2.79 2.74 1swfB1 ASN 85 HD21 0.17 -0.02 -0.00 -0.04 7.03 7.14 1swfB1 ASN 85 HD22 0.09 0.05 -0.01 -0.04 7.74 7.83 1swfB1 ALA 86 H 0.02 0.56 0.26 -0.55 8.40 8.70 1swfB1 ALA 86 HA -0.11 0.18 0.76 -0.75 4.34 4.42 1swfB1 ALA 86 HB3 -0.02 0.00 0.10 -0.04 1.41 1.45 1swfB1 HIS 87 H -0.30 0.05 -0.19 -0.55 8.41 7.43 1swfB1 HIS 87 HA 0.04 -0.01 0.29 -0.75 4.63 4.20 1swfB1 HIS 87 HB2 0.01 0.16 0.09 -0.04 3.26 3.49 1swfB1 HIS 87 HB3 0.02 -0.05 0.19 -0.04 3.20 3.31 1swfB1 HIS 87 HD2 0.01 0.04 -0.10 -0.04 6.97 6.88 1swfB1 HIS 87 HE1 0.03 0.00 -0.02 -0.04 7.75 7.72 1swfB1 SER 88 H 0.13 0.10 -0.03 -0.55 8.46 8.11 1swfB1 SER 88 HA 0.08 0.28 0.95 -0.75 4.49 5.05 1swfB1 SER 88 HB2 0.12 0.01 -0.13 -0.04 3.95 3.90 1swfB1 SER 88 HB3 0.06 0.15 -0.16 -0.04 3.93 3.93 1swfB1 ALA 89 H 0.06 0.79 0.39 -0.55 8.40 9.09 1swfB1 ALA 89 HA -0.19 0.13 0.98 -0.75 4.34 4.51 1swfB1 ALA 89 HB3 -0.07 0.00 0.00 -0.04 1.41 1.31 1swfB1 THR 90 H -0.32 0.59 0.38 -0.55 8.28 8.38 1swfB1 THR 90 HA -0.22 0.40 1.23 -0.75 4.39 5.05 1swfB1 THR 90 HB -0.53 -0.05 0.08 -0.04 4.32 3.78 1swfB1 THR 90 HG23 -1.66 -0.02 -0.31 -0.04 1.22 -0.82 1swfB1 THR 91 H -0.30 0.59 0.41 -0.55 8.28 8.42 1swfB1 THR 91 HA -0.17 0.33 1.14 -0.75 4.39 4.94 1swfB1 THR 91 HB -0.09 0.05 0.04 -0.04 4.32 4.28 1swfB1 THR 91 HG23 -0.07 -0.01 -0.12 -0.04 1.22 0.98 1swfB1 TRP 92 H -0.17 0.58 0.33 -0.55 7.97 8.17 1swfB1 TRP 92 HA -0.17 0.23 0.89 -0.75 4.62 4.82 1swfB1 TRP 92 HB2 -2.16 -0.07 0.04 -0.04 3.23 0.99 1swfB1 TRP 92 HB3 -0.81 0.03 -0.16 -0.04 3.23 2.25 1swfB1 TRP 92 HD1 0.18 0.01 -0.27 -0.04 7.22 7.09 1swfB1 TRP 92 HE1 0.06 -0.02 -0.24 -0.04 10.20 9.95 1swfB1 TRP 92 HE3 -1.05 0.17 -0.20 -0.04 7.59 6.47 1swfB1 TRP 92 HZ2 -0.11 -0.02 -0.20 -0.04 7.44 7.07 1swfB1 TRP 92 HZ3 -0.29 -0.02 -0.17 -0.04 7.13 6.61 1swfB1 TRP 92 HH2 -0.46 -0.01 -0.16 -0.04 7.19 6.52 1swfB1 SER 93 H 0.01 0.72 0.39 -0.55 8.46 9.04 1swfB1 SER 93 HA 0.00 0.19 1.01 -0.75 4.49 4.94 1swfB1 SER 93 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.93 1swfB1 SER 93 HB3 -0.00 0.02 0.20 -0.04 3.93 4.10 1swfB1 GLY 94 H 0.08 0.57 0.40 -0.55 8.43 8.93 1swfB1 GLY 94 HA2 0.08 0.02 0.67 -0.51 4.01 4.27 1swfB1 GLY 94 HA3 0.12 0.10 0.44 -0.51 4.01 4.17 1swfB1 GLN 95 H 0.12 0.56 0.38 -0.55 8.47 8.98 1swfB1 GLN 95 HA 0.14 0.25 0.88 -0.75 4.36 4.88 1swfB1 GLN 95 HB2 0.11 -0.01 -0.09 -0.04 2.15 2.12 1swfB1 GLN 95 HB3 0.09 0.01 -0.16 -0.04 2.02 1.93 1swfB1 GLN 95 HG2 0.08 -0.00 -0.01 -0.04 2.40 2.42 1swfB1 GLN 95 HG3 0.07 -0.01 -0.05 -0.04 2.39 2.37 1swfB1 GLN 95 HE21 0.04 -0.00 -0.03 -0.04 6.97 6.94 1swfB1 GLN 95 HE22 0.05 0.01 -0.04 -0.04 7.69 7.67 1swfB1 TYR 96 H 0.23 0.69 0.32 -0.55 8.29 8.98 1swfB1 TYR 96 HA 0.05 0.26 0.94 -0.75 4.56 5.05 1swfB1 TYR 96 HB2 -0.04 -0.01 0.02 -0.04 3.06 2.99 1swfB1 TYR 96 HB3 0.05 -0.01 0.20 -0.04 2.98 3.18 1swfB1 TYR 96 HD2 0.10 -0.04 -0.17 -0.04 7.15 6.99 1swfB1 TYR 96 HE2 0.31 0.06 -0.12 -0.04 6.85 7.06 1swfB1 VAL 97 H -0.22 0.87 0.34 -0.55 8.24 8.68 1swfB1 VAL 97 HA -0.08 0.11 0.98 -0.75 4.13 4.39 1swfB1 VAL 97 HB -0.06 -0.02 0.22 -0.04 2.12 2.22 1swfB1 VAL 97 HG13 -0.02 0.06 -0.00 -0.04 0.97 0.96 1swfB1 VAL 97 HG23 0.02 -0.00 -0.14 -0.04 0.95 0.79 1swfB1 GLY 98 H -0.12 0.13 0.05 -0.55 8.43 7.95 1swfB1 GLY 98 HA2 -0.37 0.05 0.40 -0.51 4.01 3.58 1swfB1 GLY 98 HA3 0.01 0.01 0.31 -0.51 4.01 3.83 1swfB1 GLY 99 H 0.00 0.22 0.10 -0.55 8.43 8.21 1swfB1 GLY 99 HA2 0.00 0.01 0.19 -0.51 4.01 3.70 1swfB1 GLY 99 HA3 -0.02 0.24 0.78 -0.51 4.01 4.50 1swfB1 ALA 100 H -0.00 0.15 0.10 -0.55 8.40 8.10 1swfB1 ALA 100 HA -0.00 0.06 0.44 -0.75 4.34 4.08 1swfB1 ALA 100 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 1swfB1 GLU 101 H -0.01 0.09 -0.23 -0.55 8.60 7.91 1swfB1 GLU 101 HA -0.02 0.20 0.86 -0.75 4.29 4.57 1swfB1 GLU 101 HB2 0.00 -0.07 -0.01 -0.04 2.09 1.97 1swfB1 GLU 101 HB3 0.01 0.00 0.05 -0.04 1.99 2.01 1swfB1 GLU 101 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.26 1swfB1 GLU 101 HG3 0.01 0.01 -0.02 -0.04 2.34 2.29 1swfB1 ALA 102 H -0.05 0.18 -0.01 -0.55 8.40 7.97 1swfB1 ALA 102 HA -0.07 0.22 0.44 -0.75 4.34 4.18 1swfB1 ALA 102 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1swfB1 ARG 103 H -0.05 0.51 0.33 -0.55 8.46 8.69 1swfB1 ARG 103 HA 0.32 0.26 1.11 -0.75 4.34 5.28 1swfB1 ARG 103 HB2 0.04 -0.02 0.07 -0.04 1.90 1.95 1swfB1 ARG 103 HB3 0.11 -0.05 -0.10 -0.04 1.80 1.72 1swfB1 ARG 103 HG2 0.07 0.01 -0.09 -0.04 1.67 1.62 1swfB1 ARG 103 HG3 0.04 0.12 -0.38 -0.04 1.67 1.41 1swfB1 ARG 103 HD2 0.06 -0.06 -0.07 -0.04 3.22 3.11 1swfB1 ARG 103 HD3 0.04 -0.03 -0.07 -0.04 3.22 3.11 1swfB1 ILE 104 H 0.27 0.59 0.25 -0.55 8.25 8.81 1swfB1 ILE 104 HA 0.10 0.33 1.11 -0.75 4.18 4.97 1swfB1 ILE 104 HB -0.04 -0.07 -0.00 -0.04 1.89 1.73 1swfB1 ILE 104 HG12 -0.08 -0.01 -0.20 -0.04 1.49 1.16 1swfB1 ILE 104 HG13 -0.20 0.03 -0.45 -0.04 1.21 0.55 1swfB1 ILE 104 HG23 0.27 -0.02 -0.44 -0.04 0.93 0.70 1swfB1 ILE 104 HD13 -1.70 0.00 -0.24 -0.04 0.88 -1.10 1swfB1 ASN 105 H 0.14 0.71 0.31 -0.55 8.53 9.14 1swfB1 ASN 105 HA 0.20 0.19 1.11 -0.75 4.76 5.50 1swfB1 ASN 105 HB2 0.09 -0.02 0.20 -0.04 2.88 3.11 1swfB1 ASN 105 HB3 0.10 0.03 0.05 -0.04 2.79 2.93 1swfB1 ASN 105 HD21 0.05 0.02 -0.05 -0.04 7.03 7.02 1swfB1 ASN 105 HD22 0.06 0.00 -0.01 -0.04 7.74 7.75 1swfB1 THR 106 H 0.26 0.61 0.40 -0.55 8.28 9.00 1swfB1 THR 106 HA 0.15 0.29 1.18 -0.75 4.39 5.27 1swfB1 THR 106 HB 0.27 0.03 -0.10 -0.04 4.32 4.47 1swfB1 THR 106 HG23 0.22 -0.00 -0.51 -0.04 1.22 0.89 1swfB1 GLN 107 H 0.10 0.69 0.48 -0.55 8.47 9.19 1swfB1 GLN 107 HA 0.00 0.17 1.02 -0.75 4.36 4.80 1swfB1 GLN 107 HB2 -0.02 -0.03 0.19 -0.04 2.15 2.25 1swfB1 GLN 107 HB3 -0.10 0.07 0.20 -0.04 2.02 2.14 1swfB1 GLN 107 HG2 0.04 0.01 -0.32 -0.04 2.40 2.09 1swfB1 GLN 107 HG3 0.00 -0.01 -0.02 -0.04 2.39 2.32 1swfB1 GLN 107 HE21 -0.09 -0.04 -0.02 -0.04 6.97 6.79 1swfB1 GLN 107 HE22 -0.10 0.19 0.10 -0.04 7.69 7.83 1swfB1 TRP 108 H -0.51 0.64 0.32 -0.55 7.97 7.87 1swfB1 TRP 108 HA -0.32 0.31 1.22 -0.75 4.62 5.09 1swfB1 TRP 108 HB2 -0.88 0.06 -0.05 -0.04 3.23 2.31 1swfB1 TRP 108 HB3 -0.78 -0.06 -0.18 -0.04 3.23 2.16 1swfB1 TRP 108 HD1 0.14 -0.03 -0.44 -0.04 7.22 6.85 1swfB1 TRP 108 HE1 -0.01 0.13 -0.25 -0.04 10.20 10.02 1swfB1 TRP 108 HE3 -0.30 0.07 -0.71 -0.04 7.59 6.61 1swfB1 TRP 108 HZ2 -0.07 0.03 -0.10 -0.04 7.44 7.25 1swfB1 TRP 108 HZ3 -0.14 -0.01 -0.29 -0.04 7.13 6.65 1swfB1 TRP 108 HH2 -0.09 0.04 -0.19 -0.04 7.19 6.91 1swfB1 LEU 109 H -0.05 0.61 0.39 -0.55 8.37 8.77 1swfB1 LEU 109 HA -0.01 0.38 1.00 -0.75 4.35 4.97 1swfB1 LEU 109 HB2 -0.06 -0.06 0.20 -0.04 1.64 1.68 1swfB1 LEU 109 HB3 -0.03 0.02 0.03 -0.04 1.64 1.62 1swfB1 LEU 109 HG -0.08 -0.06 -0.21 -0.04 1.64 1.25 1swfB1 LEU 109 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.80 1swfB1 LEU 109 HD23 -0.09 0.03 0.02 -0.04 0.89 0.81 1swfB1 LEU 110 H 0.19 0.66 0.26 -0.55 8.37 8.93 1swfB1 LEU 110 HA -0.00 0.27 1.10 -0.75 4.35 4.97 1swfB1 LEU 110 HB2 -0.04 -0.05 -0.05 -0.04 1.64 1.46 1swfB1 LEU 110 HB3 0.29 -0.06 0.12 -0.04 1.64 1.96 1swfB1 LEU 110 HG 0.01 0.02 -0.18 -0.04 1.64 1.44 1swfB1 LEU 110 HD13 0.06 0.03 -0.25 -0.04 0.93 0.73 1swfB1 LEU 110 HD23 -0.18 -0.01 -0.11 -0.04 0.89 0.55 1swfB1 THR 111 H -0.00 0.63 0.35 -0.55 8.28 8.71 1swfB1 THR 111 HA -0.01 0.45 1.25 -0.75 4.39 5.32 1swfB1 THR 111 HB -0.01 -0.08 0.09 -0.04 4.32 4.28 1swfB1 THR 111 HG23 -0.02 0.02 -0.14 -0.04 1.22 1.04 1swfB1 SER 112 H -0.02 0.64 0.36 -0.55 8.46 8.90 1swfB1 SER 112 HA 0.04 0.18 1.16 -0.75 4.49 5.12 1swfB1 SER 112 HB2 -0.03 -0.01 0.08 -0.04 3.95 3.96 1swfB1 SER 112 HB3 0.02 0.12 0.14 -0.04 3.93 4.16 1swfB1 GLY 113 H 0.05 0.47 0.30 -0.55 8.43 8.70 1swfB1 GLY 113 HA2 -0.01 -0.00 0.55 -0.51 4.01 4.04 1swfB1 GLY 113 HA3 -0.00 -0.03 0.35 -0.51 4.01 3.82 1swfB1 THR 114 H -0.02 0.20 0.23 -0.55 8.28 8.14 1swfB1 THR 114 HA -0.03 0.11 0.70 -0.75 4.39 4.42 1swfB1 THR 114 HB -0.06 -0.13 -0.06 -0.04 4.32 4.03 1swfB1 THR 114 HG23 -0.08 0.12 -0.24 -0.04 1.22 0.98 1swfB1 THR 115 H -0.02 0.12 0.09 -0.55 8.28 7.92 1swfB1 THR 115 HA -0.01 0.18 0.67 -0.75 4.39 4.48 1swfB1 THR 115 HB 0.01 -0.04 0.16 -0.04 4.32 4.40 1swfB1 THR 115 HG23 -0.01 0.04 0.03 -0.04 1.22 1.24 1swfB1 GLU 116 H 0.01 0.18 0.17 -0.55 8.60 8.41 1swfB1 GLU 116 HA 0.03 0.13 0.43 -0.75 4.29 4.13 1swfB1 GLU 116 HB2 0.02 0.04 0.17 -0.04 2.09 2.27 1swfB1 GLU 116 HB3 0.03 -0.01 0.10 -0.04 1.99 2.07 1swfB1 GLU 116 HG2 0.04 -0.01 0.00 -0.04 2.34 2.34 1swfB1 GLU 116 HG3 0.02 0.03 0.06 -0.04 2.34 2.42 1swfB1 ALA 117 H 0.04 0.08 -0.15 -0.55 8.40 7.83 1swfB1 ALA 117 HA 0.12 0.14 0.37 -0.75 4.34 4.22 1swfB1 ALA 117 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 1swfB1 ASN 118 H 0.04 0.30 -0.64 -0.55 8.53 7.68 1swfB1 ASN 118 HA -0.03 0.22 0.92 -0.75 4.76 5.11 1swfB1 ASN 118 HB2 -0.05 -0.06 -0.01 -0.04 2.88 2.72 1swfB1 ASN 118 HB3 -0.17 0.06 0.07 -0.04 2.79 2.70 1swfB1 ASN 118 HD21 -0.00 0.03 -0.03 -0.04 7.03 6.98 1swfB1 ASN 118 HD22 -0.03 -0.03 -0.00 -0.04 7.74 7.64 1swfB1 ALA 119 H 0.06 0.39 -0.16 -0.55 8.40 8.14 1swfB1 ALA 119 HA -0.05 0.08 0.30 -0.75 4.34 3.92 1swfB1 ALA 119 HB3 0.05 0.01 0.08 -0.04 1.41 1.51 1swfB1 TRP 120 H 0.14 0.10 -0.55 -0.55 7.97 7.11 1swfB1 TRP 120 HA -0.01 0.08 0.32 -0.75 4.62 4.26 1swfB1 TRP 120 HB2 -0.01 0.02 0.07 -0.04 3.23 3.27 1swfB1 TRP 120 HB3 -0.01 -0.01 0.03 -0.04 3.23 3.21 1swfB1 TRP 120 HD1 -0.00 0.07 -0.06 -0.04 7.22 7.19 1swfB1 TRP 120 HE1 -0.00 0.06 0.09 -0.04 10.20 10.30 1swfB1 TRP 120 HE3 -0.01 -0.00 -0.21 -0.04 7.59 7.33 1swfB1 TRP 120 HZ2 -0.00 -0.01 0.01 -0.04 7.44 7.39 1swfB1 TRP 120 HZ3 -0.01 -0.01 -0.04 -0.04 7.13 7.03 1swfB1 TRP 120 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.13 1swfB1 LYS 121 H -0.96 0.30 -0.35 -0.55 8.42 6.85 1swfB1 LYS 121 HA -0.49 0.16 0.76 -0.75 4.32 3.99 1swfB1 LYS 121 HB2 -0.70 -0.01 0.17 -0.04 1.87 1.29 1swfB1 LYS 121 HB3 -2.35 -0.05 0.02 -0.04 1.79 -0.63 1swfB1 LYS 121 HG2 -0.78 0.48 0.08 -0.04 1.46 1.20 1swfB1 LYS 121 HG3 -0.48 -0.03 0.04 -0.04 1.46 0.95 1swfB1 LYS 121 HD2 -1.65 -0.03 0.03 -0.04 1.69 -0.00 1swfB1 LYS 121 HD3 -0.45 -0.06 0.08 -0.04 1.68 1.22 1swfB1 LYS 121 HE2 -0.20 -0.01 0.03 -0.04 2.99 2.76 1swfB1 LYS 121 HE3 -0.37 0.01 0.03 -0.04 2.99 2.63 1swfB1 SER 122 H -0.16 0.34 -0.29 -0.55 8.46 7.79 1swfB1 SER 122 HA -0.14 0.16 0.74 -0.75 4.49 4.50 1swfB1 SER 122 HB2 -0.05 0.06 0.16 -0.04 3.95 4.08 1swfB1 SER 122 HB3 -0.09 -0.06 0.06 -0.04 3.93 3.79 1swfB1 THR 123 H -0.07 0.15 -0.04 -0.55 8.28 7.77 1swfB1 THR 123 HA -0.02 0.46 1.31 -0.75 4.39 5.39 1swfB1 THR 123 HB -0.03 -0.02 0.06 -0.04 4.32 4.29 1swfB1 THR 123 HG23 -0.02 0.02 -0.18 -0.04 1.22 1.00 1swfB1 LEU 124 H 0.04 0.69 0.39 -0.55 8.37 8.93 1swfB1 LEU 124 HA -0.04 0.17 0.92 -0.75 4.35 4.64 1swfB1 LEU 124 HB2 0.25 -0.08 0.12 -0.04 1.64 1.89 1swfB1 LEU 124 HB3 0.13 0.02 0.01 -0.04 1.64 1.76 1swfB1 LEU 124 HG 0.01 0.05 -0.09 -0.04 1.64 1.58 1swfB1 LEU 124 HD13 0.09 -0.01 -0.04 -0.04 0.93 0.92 1swfB1 LEU 124 HD23 0.00 0.02 0.02 -0.04 0.89 0.88 1swfB1 VAL 125 H -0.21 0.25 0.25 -0.55 8.24 7.98 1swfB1 VAL 125 HA -0.52 0.36 1.11 -0.75 4.13 4.32 1swfB1 VAL 125 HB -0.19 0.00 -0.02 -0.04 2.12 1.88 1swfB1 VAL 125 HG13 -0.18 -0.01 0.02 -0.04 0.97 0.75 1swfB1 VAL 125 HG23 -0.30 0.04 0.10 -0.04 0.95 0.75 1swfB1 GLY 126 H -1.44 0.53 0.36 -0.55 8.43 7.33 1swfB1 GLY 126 HA2 -0.55 0.12 0.46 -0.51 4.01 3.52 1swfB1 GLY 126 HA3 -1.36 0.02 0.43 -0.51 4.01 2.59 1swfB1 HIS 127 H -0.46 0.30 0.26 -0.55 8.41 7.96 1swfB1 HIS 127 HA -0.05 0.14 0.96 -0.75 4.63 4.93 1swfB1 HIS 127 HB2 0.02 0.13 0.20 -0.04 3.26 3.57 1swfB1 HIS 127 HB3 -0.12 0.02 -0.07 -0.04 3.20 2.99 1swfB1 HIS 127 HD2 -0.11 -0.00 -0.02 -0.04 6.97 6.79 1swfB1 HIS 127 HE1 0.03 -0.00 -0.03 -0.04 7.75 7.71 1swfB1 ASP 128 H 0.35 0.65 0.30 -0.55 8.40 9.15 1swfB1 ASP 128 HA 0.15 0.08 0.74 -0.75 4.63 4.85 1swfB1 ASP 128 HB2 0.63 -0.03 -0.44 -0.04 2.71 2.82 1swfB1 ASP 128 HB3 0.38 -0.01 -0.22 -0.04 2.70 2.82 1swfB1 THR 129 H 0.01 0.15 0.21 -0.55 8.28 8.10 1swfB1 THR 129 HA 0.19 0.35 1.20 -0.75 4.39 5.37 1swfB1 THR 129 HB 0.06 -0.06 0.13 -0.04 4.32 4.41 1swfB1 THR 129 HG23 0.08 0.01 -0.13 -0.04 1.22 1.15 1swfB1 PHE 130 H 0.37 0.66 0.32 -0.55 8.34 9.13 1swfB1 PHE 130 HA 0.03 0.29 1.00 -0.75 4.62 5.19 1swfB1 PHE 130 HB2 0.11 -0.02 -0.01 -0.04 3.15 3.19 1swfB1 PHE 130 HB3 0.12 0.01 -0.16 -0.04 3.06 3.00 1swfB1 PHE 130 HD2 0.17 0.05 -0.40 -0.04 7.28 7.06 1swfB1 PHE 130 HE2 0.23 -0.02 -0.31 -0.04 7.38 7.25 1swfB1 PHE 130 HZ 0.35 -0.02 -0.25 -0.04 7.32 7.36 1swfB1 THR 131 H -0.21 0.57 0.35 -0.55 8.28 8.44 1swfB1 THR 131 HA 0.15 0.29 1.02 -0.75 4.39 5.09 1swfB1 THR 131 HB -0.05 0.03 -0.03 -0.04 4.32 4.24 1swfB1 THR 131 HG23 -0.67 -0.03 -0.02 -0.04 1.22 0.46 1swfB1 LYS 132 H -0.22 0.51 0.23 -0.55 8.42 8.38 1swfB1 LYS 132 HA -1.13 0.14 0.78 -0.75 4.32 3.35 1swfB1 LYS 132 HB2 -1.87 -0.06 -0.05 -0.04 1.87 -0.15 1swfB1 LYS 132 HB3 -0.55 -0.08 0.08 -0.04 1.79 1.20 1swfB1 LYS 132 HG2 -0.66 0.18 -0.08 -0.04 1.46 0.86 1swfB1 LYS 132 HG3 -1.80 -0.03 -0.06 -0.04 1.46 -0.46 1swfB1 LYS 132 HD2 -0.40 -0.06 -0.10 -0.04 1.69 1.09 1swfB1 LYS 132 HD3 -0.28 -0.06 -0.08 -0.04 1.68 1.21 1swfB1 LYS 132 HE2 -0.27 -0.10 -0.01 -0.04 2.99 2.56 1swfB1 LYS 132 HE3 -0.20 0.02 -0.32 -0.04 2.99 2.46 1swfB1 VAL 133 H -0.40 0.75 0.40 -0.55 8.24 8.44 1swfB1 VAL 133 HA 0.00 0.01 0.50 -0.75 4.13 3.88 1swfB1 VAL 133 HB -0.08 0.05 0.02 -0.04 2.12 2.06 1swfB1 VAL 133 HG13 -0.01 -0.00 -0.06 -0.04 0.97 0.86 1swfB1 VAL 133 HG23 -0.18 0.04 0.11 -0.04 0.95 0.88 1swfB1 LYS 134 H -0.05 0.08 0.22 -0.55 8.42 8.11 1swfB1 LYS 134 HA -0.09 0.14 0.78 -0.75 4.32 4.39 1swfB1 LYS 134 HB2 -0.04 -0.07 0.06 -0.04 1.87 1.78 1swfB1 LYS 134 HB3 -0.04 0.28 0.12 -0.04 1.79 2.11 1swfB1 LYS 134 HG2 -0.07 -0.21 0.11 -0.04 1.46 1.24 1swfB1 LYS 134 HG3 -0.06 0.09 0.08 -0.04 1.46 1.53 1swfB1 LYS 134 HD2 -0.03 -0.02 0.22 -0.04 1.69 1.82 1swfB1 LYS 134 HD3 -0.03 -0.02 0.16 -0.04 1.68 1.75 1swfB1 LYS 134 HE2 -0.02 0.18 0.04 -0.04 2.99 3.14 1swfB1 LYS 134 HE3 -0.01 -0.06 0.00 -0.04 2.99 2.88 1swfB1 PRO 135 HA -0.05 -0.03 0.53 -0.51 4.44 4.38 1swfB1 PRO 135 HB2 -0.03 0.07 -0.11 -0.04 2.28 2.17 1swfB1 PRO 135 HB3 -0.03 -0.03 0.06 -0.04 2.02 1.97 1swfB1 PRO 135 HG2 -0.03 0.31 -0.16 -0.04 2.03 2.11 1swfB1 PRO 135 HG3 -0.04 -0.03 -0.02 -0.04 2.03 1.90 1swfB1 PRO 135 HD2 -0.04 0.29 -0.12 -0.04 3.68 3.77 1swfB1 PRO 135 HD3 -0.06 0.07 0.04 -0.04 3.65 3.65 1swfB1 SER 136 H -0.04 0.10 0.18 -0.55 8.46 8.16 1swfB1 SER 136 HA -0.03 0.10 0.61 -0.75 4.49 4.42 1swfB1 SER 136 HB2 -0.03 -0.01 0.13 -0.04 3.95 3.99 1swfB1 SER 136 HB3 -0.03 0.11 0.16 -0.04 3.93 4.13 1swfB1 ALA 137 H -0.02 0.21 0.18 -0.55 8.40 8.22 1swfB1 ALA 137 HA -0.02 0.11 0.42 -0.75 4.34 4.10 1swfB1 ALA 137 HB3 -0.01 0.04 0.09 -0.04 1.41 1.48 1swfB1 ALA 138 H -0.02 0.07 -0.19 -0.55 8.40 7.71 1swfB1 ALA 138 HA -0.01 0.13 0.41 -0.75 4.34 4.11 1swfB1 ALA 138 HB3 -0.02 0.01 0.02 -0.04 1.41 1.39 1swfB1 SER 139 H -0.02 0.16 -0.43 -0.55 8.46 7.62 1swfB1 SER 139 HA -0.02 0.14 0.68 -0.75 4.49 4.53 1swfB1 SER 139 HB2 -0.02 0.11 -0.00 -0.04 3.95 3.99 1swfB1 SER 139 HB3 -0.02 0.02 0.13 -0.04 3.93 4.02 1swfB1 GLY 140 H -0.01 0.36 -0.37 -0.55 8.43 7.86 1swfB1 GLY 140 HA2 -0.01 -0.02 0.27 -0.51 4.01 3.74 1swfB1 GLY 140 HA3 -0.01 0.22 0.90 -0.51 4.01 4.61 1swfB1 GLY 141 H -0.02 0.25 -0.09 -0.55 8.43 8.02 1swfB1 GLY 141 HA2 -0.02 0.12 -0.13 -0.51 4.01 3.47 1swfB1 GLY 141 HA3 -0.02 -0.10 0.34 -0.51 4.01 3.72 1swfB1 GLY 142 H -0.01 -0.00 0.14 -0.55 8.43 8.01 1swfB1 GLY 142 HA2 -0.01 -0.07 0.37 -0.51 4.01 3.79 1swfB1 GLY 142 HA3 -0.01 0.18 0.63 -0.51 4.01 4.30 1swfB1 SER 143 H -0.01 0.05 0.15 -0.55 8.46 8.10 1swfB1 SER 143 HA -0.03 0.15 0.90 -0.75 4.49 4.76 1swfB1 SER 143 HB2 -0.02 0.19 0.26 -0.04 3.95 4.34 1swfB1 SER 143 HB3 -0.01 -0.12 0.18 -0.04 3.93 3.93 1swfB1 ALA 13 H -0.06 0.10 0.17 -0.55 8.40 8.06 1swfB1 ALA 13 HA -0.06 0.00 0.53 -0.75 4.34 4.06 1swfB1 ALA 13 HB3 -0.12 0.03 0.04 -0.04 1.41 1.33 1swfB1 GLU 14 H -0.04 0.06 0.16 -0.55 8.60 8.24 1swfB1 GLU 14 HA 0.00 0.01 0.49 -0.75 4.29 4.04 1swfB1 GLU 14 HB2 -0.00 -0.04 0.15 -0.04 2.09 2.15 1swfB1 GLU 14 HB3 -0.02 -0.02 0.17 -0.04 1.99 2.08 1swfB1 GLU 14 HG2 -0.02 0.01 -0.10 -0.04 2.34 2.19 1swfB1 GLU 14 HG3 -0.00 0.15 -0.09 -0.04 2.34 2.36 1swfB1 ALA 15 H 0.03 0.02 0.16 -0.55 8.40 8.06 1swfB1 ALA 15 HA 0.13 0.08 0.36 -0.75 4.34 4.15 1swfB1 ALA 15 HB3 0.08 -0.02 0.09 -0.04 1.41 1.52 1swfB1 GLY 16 H 0.14 0.08 0.11 -0.55 8.43 8.22 1swfB1 GLY 16 HA2 -0.13 -0.04 0.26 -0.51 4.01 3.58 1swfB1 GLY 16 HA3 -0.04 0.22 0.81 -0.51 4.01 4.49 1swfB1 ILE 17 H -0.28 0.09 0.08 -0.55 8.25 7.59 1swfB1 ILE 17 HA 0.08 0.17 0.57 -0.75 4.18 4.24 1swfB1 ILE 17 HB -0.47 -0.03 -0.04 -0.04 1.89 1.32 1swfB1 ILE 17 HG12 -0.65 0.02 -0.13 -0.04 1.49 0.69 1swfB1 ILE 17 HG13 -0.65 -0.03 -0.08 -0.04 1.21 0.41 1swfB1 ILE 17 HG23 -0.29 -0.00 -0.25 -0.04 0.93 0.35 1swfB1 ILE 17 HD13 -0.68 0.01 -0.15 -0.04 0.88 0.02 1swfB1 THR 18 H -0.07 -0.02 -0.05 -0.55 8.28 7.59 1swfB1 THR 18 HA 0.02 0.08 0.32 -0.75 4.39 4.06 1swfB1 THR 18 HB -0.02 0.04 0.10 -0.04 4.32 4.40 1swfB1 THR 18 HG23 -0.01 0.04 -0.00 -0.04 1.22 1.20 1swfB1 GLY 19 H 0.10 0.32 0.36 -0.55 8.43 8.66 1swfB1 GLY 19 HA2 -0.07 -0.02 0.23 -0.51 4.01 3.64 1swfB1 GLY 19 HA3 -0.18 0.19 0.77 -0.51 4.01 4.28 1swfB1 THR 20 H -0.29 0.23 0.24 -0.55 8.28 7.91 1swfB1 THR 20 HA -0.10 0.32 1.13 -0.75 4.39 4.99 1swfB1 THR 20 HB -0.15 -0.01 0.18 -0.04 4.32 4.29 1swfB1 THR 20 HG23 -0.05 0.00 -0.06 -0.04 1.22 1.07 1swfB1 TRP 21 H -0.17 0.63 0.41 -0.55 7.97 8.30 1swfB1 TRP 21 HA -0.22 0.36 0.96 -0.75 4.62 4.97 1swfB1 TRP 21 HB2 -1.89 -0.08 0.01 -0.04 3.23 1.23 1swfB1 TRP 21 HB3 -0.62 -0.05 -0.14 -0.04 3.23 2.38 1swfB1 TRP 21 HD1 -0.50 0.08 -0.34 -0.04 7.22 6.43 1swfB1 TRP 21 HE1 -0.15 0.49 -0.21 -0.04 10.20 10.29 1swfB1 TRP 21 HE3 -0.10 -0.06 -0.65 -0.04 7.59 6.73 1swfB1 TRP 21 HZ2 0.06 0.10 -0.10 -0.04 7.44 7.46 1swfB1 TRP 21 HZ3 0.02 -0.02 -0.47 -0.04 7.13 6.62 1swfB1 TRP 21 HH2 0.36 -0.03 -0.28 -0.04 7.19 7.20 1swfB1 TYR 22 H -0.23 0.56 0.38 -0.55 8.29 8.46 1swfB1 TYR 22 HA 0.13 0.25 1.19 -0.75 4.56 5.37 1swfB1 TYR 22 HB2 0.04 0.08 0.06 -0.04 3.06 3.20 1swfB1 TYR 22 HB3 0.00 -0.03 -0.09 -0.04 2.98 2.82 1swfB1 TYR 22 HD2 -0.02 0.04 -0.21 -0.04 7.15 6.92 1swfB1 TYR 22 HE2 -0.03 0.01 -0.21 -0.04 6.85 6.58 1swfB1 ASN 23 H 0.19 0.54 0.27 -0.55 8.53 8.98 1swfB1 ASN 23 HA -0.17 0.41 1.23 -0.75 4.76 5.47 1swfB1 ASN 23 HB2 -0.27 0.00 0.24 -0.04 2.88 2.81 1swfB1 ASN 23 HB3 -0.83 0.05 0.01 -0.04 2.79 1.97 1swfB1 ASN 23 HD21 0.11 -0.00 -0.03 -0.04 7.03 7.07 1swfB1 ASN 23 HD22 -0.07 0.09 -0.04 -0.04 7.74 7.68 1swfB1 GLN 24 H -0.02 0.23 0.24 -0.55 8.47 8.38 1swfB1 GLN 24 HA 0.12 0.12 0.22 -0.75 4.36 4.08 1swfB1 GLN 24 HB2 0.06 0.05 0.11 -0.04 2.15 2.33 1swfB1 GLN 24 HB3 0.05 0.05 0.15 -0.04 2.02 2.22 1swfB1 GLN 24 HG2 0.03 -0.01 -0.02 -0.04 2.40 2.36 1swfB1 GLN 24 HG3 0.04 0.05 0.04 -0.04 2.39 2.48 1swfB1 GLN 24 HE21 0.03 -0.20 0.17 -0.04 6.97 6.93 1swfB1 GLN 24 HE22 0.05 0.06 0.08 -0.04 7.69 7.84 1swfB1 LEU 25 H 0.05 -0.05 -0.41 -0.55 8.37 7.42 1swfB1 LEU 25 HA 0.05 0.22 0.59 -0.75 4.35 4.47 1swfB1 LEU 25 HB2 0.06 -0.08 0.06 -0.04 1.64 1.64 1swfB1 LEU 25 HB3 0.06 0.01 0.08 -0.04 1.64 1.74 1swfB1 LEU 25 HG 0.04 0.07 -0.07 -0.04 1.64 1.64 1swfB1 LEU 25 HD13 0.05 -0.01 0.01 -0.04 0.93 0.93 1swfB1 LEU 25 HD23 0.04 0.01 0.01 -0.04 0.89 0.91 1swfB1 GLY 26 H 0.11 0.50 -0.15 -0.55 8.43 8.35 1swfB1 GLY 26 HA2 0.07 0.07 0.29 -0.51 4.01 3.93 1swfB1 GLY 26 HA3 0.06 0.17 0.81 -0.51 4.01 4.53 1swfB1 SER 27 H 0.12 -0.06 -0.15 -0.55 8.46 7.82 1swfB1 SER 27 HA 0.11 0.08 0.74 -0.75 4.49 4.67 1swfB1 SER 27 HB2 0.24 -0.09 0.04 -0.04 3.95 4.09 1swfB1 SER 27 HB3 0.22 0.08 -0.07 -0.04 3.93 4.12 1swfB1 THR 28 H -0.04 0.60 0.41 -0.55 8.28 8.70 1swfB1 THR 28 HA 0.08 0.29 1.11 -0.75 4.39 5.11 1swfB1 THR 28 HB 0.02 -0.05 0.11 -0.04 4.32 4.36 1swfB1 THR 28 HG23 -0.01 -0.00 -0.14 -0.04 1.22 1.04 1swfB1 PHE 29 H -0.19 0.67 0.38 -0.55 8.34 8.64 1swfB1 PHE 29 HA -0.18 0.20 0.76 -0.75 4.62 4.64 1swfB1 PHE 29 HB2 -0.30 0.09 0.01 -0.04 3.15 2.91 1swfB1 PHE 29 HB3 -0.52 -0.06 -0.04 -0.04 3.06 2.40 1swfB1 PHE 29 HD2 -0.53 -0.01 -0.39 -0.04 7.28 6.31 1swfB1 PHE 29 HE2 -1.91 0.01 -0.27 -0.04 7.38 5.18 1swfB1 PHE 29 HZ -1.52 0.01 -0.25 -0.04 7.32 5.51 1swfB1 ILE 30 H 0.08 0.56 0.34 -0.55 8.25 8.67 1swfB1 ILE 30 HA 0.05 0.38 1.03 -0.75 4.18 4.88 1swfB1 ILE 30 HB 0.02 -0.05 0.23 -0.04 1.89 2.05 1swfB1 ILE 30 HG12 -0.02 0.03 -0.01 -0.04 1.49 1.45 1swfB1 ILE 30 HG13 -0.01 -0.07 -0.39 -0.04 1.21 0.70 1swfB1 ILE 30 HG23 -0.00 0.00 -0.06 -0.04 0.93 0.83 1swfB1 ILE 30 HD13 -0.00 -0.00 -0.04 -0.04 0.88 0.79 1swfB1 VAL 31 H 0.11 0.57 0.30 -0.55 8.24 8.67 1swfB1 VAL 31 HA -0.05 0.24 1.14 -0.75 4.13 4.71 1swfB1 VAL 31 HB -0.13 -0.01 -0.29 -0.04 2.12 1.66 1swfB1 VAL 31 HG13 -0.35 -0.03 -0.38 -0.04 0.97 0.17 1swfB1 VAL 31 HG23 0.07 -0.02 -0.18 -0.04 0.95 0.78 1swfB1 THR 32 H -0.05 0.92 0.42 -0.55 8.28 9.02 1swfB1 THR 32 HA -0.02 0.15 1.02 -0.75 4.39 4.78 1swfB1 THR 32 HB -0.02 -0.02 0.13 -0.04 4.32 4.37 1swfB1 THR 32 HG23 -0.01 0.00 -0.13 -0.04 1.22 1.05 1swfB1 ALA 33 H -0.04 0.14 0.13 -0.55 8.40 8.09 1swfB1 ALA 33 HA -0.02 0.32 1.06 -0.75 4.34 4.96 1swfB1 ALA 33 HB3 -0.23 -0.00 -0.01 -0.04 1.41 1.12 1swfB1 GLY 34 H 0.17 0.78 0.25 -0.55 8.43 9.08 1swfB1 GLY 34 HA2 0.05 0.16 0.64 -0.51 4.01 4.35 1swfB1 GLY 34 HA3 0.07 -0.09 0.36 -0.51 4.01 3.84 1swfB1 ALA 35 H 0.04 0.17 0.19 -0.55 8.40 8.25 1swfB1 ALA 35 HA 0.08 0.16 0.51 -0.75 4.34 4.34 1swfB1 ALA 35 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 1swfB1 ASP 36 H 0.00 -0.06 -0.24 -0.55 8.40 7.55 1swfB1 ASP 36 HA -0.07 0.31 0.86 -0.75 4.63 4.97 1swfB1 ASP 36 HB2 -0.02 -0.08 0.07 -0.04 2.71 2.64 1swfB1 ASP 36 HB3 -0.04 0.02 0.14 -0.04 2.70 2.78 1swfB1 GLY 37 H -0.11 0.28 -0.28 -0.55 8.43 7.77 1swfB1 GLY 37 HA2 -0.98 0.09 0.31 -0.51 4.01 2.93 1swfB1 GLY 37 HA3 -0.26 0.28 1.02 -0.51 4.01 4.53 1swfB1 ALA 38 H 0.03 -0.06 -0.01 -0.55 8.40 7.81 1swfB1 ALA 38 HA 0.05 0.25 0.66 -0.75 4.34 4.55 1swfB1 ALA 38 HB3 0.03 0.00 0.07 -0.04 1.41 1.47 1swfB1 LEU 39 H 0.05 0.53 0.34 -0.55 8.37 8.74 1swfB1 LEU 39 HA -0.01 0.25 0.92 -0.75 4.35 4.75 1swfB1 LEU 39 HB2 0.05 -0.01 -0.33 -0.04 1.64 1.31 1swfB1 LEU 39 HB3 -0.09 -0.05 -0.18 -0.04 1.64 1.28 1swfB1 LEU 39 HG -0.24 -0.01 -0.24 -0.04 1.64 1.11 1swfB1 LEU 39 HD13 -0.11 0.02 -0.24 -0.04 0.93 0.55 1swfB1 LEU 39 HD23 0.04 -0.01 -0.33 -0.04 0.89 0.55 1swfB1 THR 40 H -0.05 0.61 0.33 -0.55 8.28 8.61 1swfB1 THR 40 HA -0.07 0.25 0.64 -0.75 4.39 4.47 1swfB1 THR 40 HB -0.03 0.06 0.27 -0.04 4.32 4.57 1swfB1 THR 40 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.09 1swfB1 GLY 41 H -0.08 0.70 0.42 -0.55 8.43 8.93 1swfB1 GLY 41 HA2 -0.04 0.04 0.62 -0.51 4.01 4.12 1swfB1 GLY 41 HA3 -0.09 0.18 0.60 -0.51 4.01 4.18 1swfB1 THR 42 H -0.01 0.63 0.40 -0.55 8.28 8.76 1swfB1 THR 42 HA 0.04 0.29 1.09 -0.75 4.39 5.06 1swfB1 THR 42 HB 0.01 0.01 -0.07 -0.04 4.32 4.24 1swfB1 THR 42 HG23 0.02 -0.00 0.12 -0.04 1.22 1.32 1swfB1 TYR 43 H 0.20 0.98 0.39 -0.55 8.29 9.31 1swfB1 TYR 43 HA 0.12 0.17 0.98 -0.75 4.56 5.07 1swfB1 TYR 43 HB2 -0.07 0.01 -0.09 -0.04 3.06 2.88 1swfB1 TYR 43 HB3 0.15 -0.05 -0.01 -0.04 2.98 3.04 1swfB1 TYR 43 HD2 0.05 -0.04 -0.36 -0.04 7.15 6.76 1swfB1 TYR 43 HE2 0.12 -0.05 -0.26 -0.04 6.85 6.61 1swfB1 GLU 44 H -0.13 0.82 0.38 -0.55 8.60 9.12 1swfB1 GLU 44 HA 0.34 0.52 1.20 -0.75 4.29 5.60 1swfB1 GLU 44 HB2 0.10 0.00 -0.08 -0.04 2.09 2.07 1swfB1 GLU 44 HB3 0.06 0.01 0.16 -0.04 1.99 2.18 1swfB1 GLU 44 HG2 0.13 -0.26 -0.24 -0.04 2.34 1.93 1swfB1 GLU 44 HG3 0.13 0.08 -0.17 -0.04 2.34 2.34 1swfB1 SER 45 H 0.44 0.58 0.12 -0.55 8.46 9.06 1swfB1 SER 45 HA 0.29 0.06 0.42 -0.75 4.49 4.50 1swfB1 SER 45 HB2 0.36 0.08 0.08 -0.04 3.95 4.42 1swfB1 SER 45 HB3 0.15 0.02 0.04 -0.04 3.93 4.10