============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 5 1.000 -0.704 4.532 124.304 -99.200 -91.000 TYR 15 0.840 0.089 -0.936 123.660 -99.200 -91.000 PHE 18 1.000 1.250 3.445 119.766 -99.200 -91.000 TYR 33 0.840 0.646 -17.699 103.288 -99.200 -91.000 TYR 48 0.840 14.112 7.482 108.056 -99.200 -91.000 HIS 52 0.900 4.895 13.086 117.042 -99.200 -91.000 TYR 56 0.840 0.686 6.927 133.670 -99.200 -91.000 TYR 71 0.840 16.013 -3.209 113.249 -99.200 -91.000 TYR 75 0.840 15.135 9.611 123.191 -99.200 -91.000 TYR 82 0.840 18.820 12.329 123.764 -99.200 -91.000 PHE 83 1.000 18.758 10.773 114.942 -99.200 -91.000 PHE 84 1.000 18.836 2.737 119.405 -99.200 -91.000 TYR 95 0.840 16.680 11.479 104.224 -99.200 -91.000 PHE 97 1.000 13.327 12.885 115.890 -99.200 -91.000 TYR 108 0.840 23.027 2.284 124.129 -99.200 -91.000 TYR 112 0.840 15.463 -6.634 121.674 -99.200 -91.000 PHE 141 1.000 10.644 15.712 128.583 -99.200 -91.000 TYR 142 0.840 12.571 15.031 133.033 -99.200 -91.000 TYR 143 0.840 20.971 10.007 127.307 -99.200 -91.000 TYR 165 0.840 6.100 -11.646 116.513 -99.200 -91.000 PHE 167 1.000 1.538 -13.990 123.810 -99.200 -91.000 PHE 180 1.000 3.859 -8.272 130.550 -99.200 -91.000 TRP 193 1.040 9.068 -9.638 112.526 -99.200 -91.000 TRP6 193 1.020 10.119 -7.742 111.604 -99.200 -91.000 PHE 210 1.000 7.303 -21.659 108.275 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gisA1 MET 1 HA 0.04 -0.15 0.28 -0.75 4.52 3.93 1gisA1 MET 1 HB2 0.02 -0.03 0.09 -0.04 2.15 2.19 1gisA1 MET 1 HB3 0.02 0.10 0.13 -0.04 2.03 2.23 1gisA1 MET 1 HG2 0.04 0.06 -0.33 -0.04 2.63 2.36 1gisA1 MET 1 HG3 0.04 -0.09 0.01 -0.04 2.56 2.48 1gisA1 MET 1 HE3 0.01 -0.02 0.01 -0.04 2.10 2.06 1gisA1 ASP 2 H 0.08 0.03 0.16 -0.55 8.40 8.12 1gisA1 ASP 2 HA 0.06 0.22 1.03 -0.75 4.63 5.18 1gisA1 ASP 2 HB2 0.19 -0.07 0.11 -0.04 2.71 2.90 1gisA1 ASP 2 HB3 0.11 0.10 0.19 -0.04 2.70 3.05 1gisA1 VAL 3 H 0.08 0.60 0.47 -0.55 8.24 8.83 1gisA1 VAL 3 HA 0.15 0.16 0.87 -0.75 4.13 4.55 1gisA1 VAL 3 HB 0.22 -0.03 0.08 -0.04 2.12 2.35 1gisA1 VAL 3 HG13 0.05 0.04 -0.38 -0.04 0.97 0.64 1gisA1 VAL 3 HG23 0.20 -0.01 -0.10 -0.04 0.95 0.99 1gisA1 SER 4 H 0.22 0.27 0.24 -0.55 8.46 8.64 1gisA1 SER 4 HA 0.14 0.19 1.05 -0.75 4.49 5.12 1gisA1 SER 4 HB2 0.09 0.02 0.04 -0.04 3.95 4.06 1gisA1 SER 4 HB3 0.19 -0.01 -0.13 -0.04 3.93 3.94 1gisA1 PHE 5 H -0.01 0.68 0.35 -0.55 8.34 8.82 1gisA1 PHE 5 HA -0.16 0.11 0.73 -0.75 4.62 4.55 1gisA1 PHE 5 HB2 -1.62 0.08 -0.14 -0.04 3.15 1.42 1gisA1 PHE 5 HB3 -0.76 -0.03 0.02 -0.04 3.06 2.24 1gisA1 PHE 5 HD2 -0.15 0.02 -0.03 -0.04 7.28 7.08 1gisA1 PHE 5 HE2 0.07 -0.08 -0.22 -0.04 7.38 7.11 1gisA1 PHE 5 HZ 0.14 -0.03 -0.06 -0.04 7.32 7.33 1gisA1 ARG 6 H -0.46 0.23 0.12 -0.55 8.46 7.80 1gisA1 ARG 6 HA -0.30 0.12 1.01 -0.75 4.34 4.42 1gisA1 ARG 6 HB2 -0.19 0.05 0.08 -0.04 1.90 1.81 1gisA1 ARG 6 HB3 -0.15 0.01 0.02 -0.04 1.80 1.64 1gisA1 ARG 6 HG2 -0.09 0.02 -0.10 -0.04 1.67 1.46 1gisA1 ARG 6 HG3 -0.09 -0.07 -0.20 -0.04 1.67 1.27 1gisA1 ARG 6 HD2 -0.03 0.01 -0.07 -0.04 3.22 3.09 1gisA1 ARG 6 HD3 -0.05 0.03 -0.03 -0.04 3.22 3.13 1gisA1 LEU 7 H -0.33 0.77 0.29 -0.55 8.37 8.55 1gisA1 LEU 7 HA -0.40 0.08 0.46 -0.75 4.35 3.74 1gisA1 LEU 7 HB2 -0.35 0.01 0.21 -0.04 1.64 1.47 1gisA1 LEU 7 HB3 -0.60 -0.06 -0.02 -0.04 1.64 0.92 1gisA1 LEU 7 HG -0.39 -0.10 -0.00 -0.04 1.64 1.11 1gisA1 LEU 7 HD13 -0.09 0.01 0.02 -0.04 0.93 0.82 1gisA1 LEU 7 HD23 -0.26 0.03 -0.17 -0.04 0.89 0.45 1gisA1 SER 8 H -0.08 0.14 -0.20 -0.55 8.46 7.77 1gisA1 SER 8 HA 0.16 0.02 0.53 -0.75 4.49 4.45 1gisA1 SER 8 HB2 0.06 0.05 0.13 -0.04 3.95 4.14 1gisA1 SER 8 HB3 -0.02 -0.01 0.10 -0.04 3.93 3.96 1gisA1 GLY 9 H 0.01 0.16 0.25 -0.55 8.43 8.31 1gisA1 GLY 9 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.82 1gisA1 GLY 9 HA3 -0.01 0.11 0.59 -0.51 4.01 4.19 1gisA1 ALA 10 H 0.02 0.41 -0.29 -0.55 8.40 7.99 1gisA1 ALA 10 HA 0.04 -0.01 0.34 -0.75 4.34 3.96 1gisA1 ALA 10 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 1gisA1 THR 11 H 0.18 0.09 0.26 -0.55 8.28 8.27 1gisA1 THR 11 HA 0.08 0.25 0.82 -0.75 4.39 4.78 1gisA1 THR 11 HB 0.06 -0.09 0.21 -0.04 4.32 4.46 1gisA1 THR 11 HG23 0.05 0.10 -0.08 -0.04 1.22 1.24 1gisA1 SER 12 H 0.07 0.20 0.20 -0.55 8.46 8.38 1gisA1 SER 12 HA 0.10 0.29 0.51 -0.75 4.49 4.64 1gisA1 SER 12 HB2 0.04 -0.09 0.15 -0.04 3.95 4.01 1gisA1 SER 12 HB3 0.05 0.01 -0.05 -0.04 3.93 3.90 1gisA1 SER 13 H 0.08 0.08 -0.08 -0.55 8.46 8.00 1gisA1 SER 13 HA 0.07 0.14 0.49 -0.75 4.49 4.44 1gisA1 SER 13 HB2 0.05 0.07 0.05 -0.04 3.95 4.08 1gisA1 SER 13 HB3 0.05 0.03 0.10 -0.04 3.93 4.07 1gisA1 SER 14 H 0.15 0.05 -0.22 -0.55 8.46 7.90 1gisA1 SER 14 HA 0.16 0.10 0.44 -0.75 4.49 4.43 1gisA1 SER 14 HB2 0.21 0.07 0.12 -0.04 3.95 4.31 1gisA1 SER 14 HB3 0.15 0.01 0.13 -0.04 3.93 4.17 1gisA1 TYR 15 H 0.31 0.45 -0.21 -0.55 8.29 8.29 1gisA1 TYR 15 HA -0.38 0.06 0.55 -0.75 4.56 4.03 1gisA1 TYR 15 HB2 0.07 0.00 0.11 -0.04 3.06 3.21 1gisA1 TYR 15 HB3 0.02 0.14 0.18 -0.04 2.98 3.28 1gisA1 TYR 15 HD2 -0.51 0.00 -0.02 -0.04 7.15 6.59 1gisA1 TYR 15 HE2 -0.02 0.08 0.06 -0.04 6.85 6.93 1gisA1 GLY 16 H 0.11 0.39 -0.16 -0.55 8.43 8.23 1gisA1 GLY 16 HA2 -0.13 0.04 0.41 -0.51 4.01 3.81 1gisA1 GLY 16 HA3 -0.00 0.05 0.31 -0.51 4.01 3.86 1gisA1 VAL 17 H 0.05 0.46 -0.14 -0.55 8.24 8.06 1gisA1 VAL 17 HA -0.00 0.04 0.43 -0.75 4.13 3.85 1gisA1 VAL 17 HB 0.11 0.08 0.19 -0.04 2.12 2.45 1gisA1 VAL 17 HG13 0.07 -0.00 -0.07 -0.04 0.97 0.92 1gisA1 VAL 17 HG23 0.05 0.04 0.04 -0.04 0.95 1.03 1gisA1 PHE 18 H 0.09 0.39 -0.25 -0.55 8.34 8.01 1gisA1 PHE 18 HA -0.04 0.03 0.40 -0.75 4.62 4.26 1gisA1 PHE 18 HB2 0.04 0.00 0.19 -0.04 3.15 3.35 1gisA1 PHE 18 HB3 -0.49 0.08 0.29 -0.04 3.06 2.89 1gisA1 PHE 18 HD2 -0.49 0.03 -0.02 -0.04 7.28 6.76 1gisA1 PHE 18 HE2 -0.08 0.04 -0.13 -0.04 7.38 7.17 1gisA1 PHE 18 HZ -0.02 -0.03 -0.13 -0.04 7.32 7.09 1gisA1 ILE 19 H -0.50 0.61 -0.04 -0.55 8.25 7.76 1gisA1 ILE 19 HA -0.92 0.02 0.38 -0.75 4.18 2.91 1gisA1 ILE 19 HB -0.43 0.03 0.09 -0.04 1.89 1.54 1gisA1 ILE 19 HG12 -1.17 0.10 0.06 -0.04 1.49 0.44 1gisA1 ILE 19 HG13 -0.75 -0.07 -0.04 -0.04 1.21 0.30 1gisA1 ILE 19 HG23 -0.27 0.01 -0.23 -0.04 0.93 0.39 1gisA1 ILE 19 HD13 -0.62 0.03 -0.05 -0.04 0.88 0.21 1gisA1 SER 20 H -0.20 0.56 -0.22 -0.55 8.46 8.06 1gisA1 SER 20 HA -0.12 0.05 0.46 -0.75 4.49 4.13 1gisA1 SER 20 HB2 -0.07 0.01 0.12 -0.04 3.95 3.97 1gisA1 SER 20 HB3 -0.06 0.06 0.15 -0.04 3.93 4.04 1gisA1 ASN 21 H -0.11 0.56 -0.14 -0.55 8.53 8.29 1gisA1 ASN 21 HA -0.03 0.00 0.45 -0.75 4.76 4.42 1gisA1 ASN 21 HB2 -0.00 0.15 0.22 -0.04 2.88 3.20 1gisA1 ASN 21 HB3 0.03 -0.05 0.01 -0.04 2.79 2.74 1gisA1 ASN 21 HD21 0.06 -0.09 -0.00 -0.04 7.03 6.96 1gisA1 ASN 21 HD22 0.11 -0.03 0.01 -0.04 7.74 7.79 1gisA1 LEU 22 H -0.31 0.51 -0.16 -0.55 8.37 7.87 1gisA1 LEU 22 HA -0.10 0.02 0.36 -0.75 4.35 3.88 1gisA1 LEU 22 HB2 -0.49 -0.05 0.04 -0.04 1.64 1.09 1gisA1 LEU 22 HB3 -0.44 0.13 0.15 -0.04 1.64 1.43 1gisA1 LEU 22 HG -0.15 0.05 -0.29 -0.04 1.64 1.20 1gisA1 LEU 22 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.75 1gisA1 LEU 22 HD23 -0.22 -0.03 -0.12 -0.04 0.89 0.48 1gisA1 ARG 23 H -0.17 0.52 -0.14 -0.55 8.46 8.12 1gisA1 ARG 23 HA -0.08 -0.00 0.35 -0.75 4.34 3.85 1gisA1 ARG 23 HB2 -0.08 0.07 0.17 -0.04 1.90 2.02 1gisA1 ARG 23 HB3 -0.05 0.01 0.03 -0.04 1.80 1.74 1gisA1 ARG 23 HG2 -0.09 0.02 0.02 -0.04 1.67 1.58 1gisA1 ARG 23 HG3 -0.15 0.06 0.09 -0.04 1.67 1.62 1gisA1 ARG 23 HD2 -0.09 -0.09 -0.01 -0.04 3.22 2.99 1gisA1 ARG 23 HD3 -0.05 0.04 0.03 -0.04 3.22 3.19 1gisA1 LYS 24 H -0.06 0.42 -0.24 -0.55 8.42 7.99 1gisA1 LYS 24 HA -0.02 0.03 0.38 -0.75 4.32 3.95 1gisA1 LYS 24 HB2 -0.02 0.08 0.14 -0.04 1.87 2.02 1gisA1 LYS 24 HB3 -0.01 -0.08 -0.01 -0.04 1.79 1.65 1gisA1 LYS 24 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.38 1gisA1 LYS 24 HG3 -0.03 0.20 0.08 -0.04 1.46 1.67 1gisA1 LYS 24 HD2 -0.01 -0.07 -0.05 -0.04 1.69 1.52 1gisA1 LYS 24 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.56 1gisA1 LYS 24 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 1gisA1 LYS 24 HE3 -0.00 -0.08 -0.02 -0.04 2.99 2.85 1gisA1 ALA 25 H -0.03 0.37 -0.38 -0.55 8.40 7.81 1gisA1 ALA 25 HA -0.00 -0.04 0.36 -0.75 4.34 3.90 1gisA1 ALA 25 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 1gisA1 LEU 26 H -0.02 0.35 -0.49 -0.55 8.37 7.66 1gisA1 LEU 26 HA -0.01 0.03 0.60 -0.75 4.35 4.21 1gisA1 LEU 26 HB2 -0.01 0.07 0.10 -0.04 1.64 1.77 1gisA1 LEU 26 HB3 -0.00 0.03 0.07 -0.04 1.64 1.70 1gisA1 LEU 26 HG -0.03 0.31 0.07 -0.04 1.64 1.94 1gisA1 LEU 26 HD13 -0.02 -0.04 -0.07 -0.04 0.93 0.76 1gisA1 LEU 26 HD23 -0.01 -0.05 -0.10 -0.04 0.89 0.69 1gisA1 PRO 27 HA -0.02 0.08 0.43 -0.51 4.44 4.42 1gisA1 PRO 27 HB2 -0.03 -0.13 0.01 -0.04 2.28 2.08 1gisA1 PRO 27 HB3 -0.03 -0.03 0.08 -0.04 2.02 2.00 1gisA1 PRO 27 HG2 -0.05 0.01 0.09 -0.04 2.03 2.05 1gisA1 PRO 27 HG3 -0.03 0.11 0.12 -0.04 2.03 2.19 1gisA1 PRO 27 HD2 -0.03 -0.03 0.19 -0.04 3.68 3.76 1gisA1 PRO 27 HD3 -0.03 0.31 0.35 -0.04 3.65 4.25 1gisA1 ASN 28 H -0.02 0.30 0.21 -0.55 8.53 8.48 1gisA1 ASN 28 HA -0.02 0.04 0.51 -0.75 4.76 4.54 1gisA1 ASN 28 HB2 -0.01 0.06 0.11 -0.04 2.88 2.99 1gisA1 ASN 28 HB3 -0.01 0.17 -0.24 -0.04 2.79 2.67 1gisA1 ASN 28 HD21 -0.01 -0.06 -0.22 -0.04 7.03 6.71 1gisA1 ASN 28 HD22 -0.01 0.22 -0.17 -0.04 7.74 7.75 1gisA1 GLU 29 H -0.02 0.10 0.20 -0.55 8.60 8.33 1gisA1 GLU 29 HA -0.02 0.21 0.92 -0.75 4.29 4.65 1gisA1 GLU 29 HB2 -0.02 -0.04 0.12 -0.04 2.09 2.10 1gisA1 GLU 29 HB3 -0.02 -0.01 0.03 -0.04 1.99 1.95 1gisA1 GLU 29 HG2 -0.02 -0.01 -0.12 -0.04 2.34 2.15 1gisA1 GLU 29 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.25 1gisA1 ARG 30 H -0.02 0.08 0.20 -0.55 8.46 8.16 1gisA1 ARG 30 HA -0.03 0.24 0.96 -0.75 4.34 4.76 1gisA1 ARG 30 HB2 -0.03 -0.01 0.03 -0.04 1.90 1.85 1gisA1 ARG 30 HB3 -0.04 0.06 0.08 -0.04 1.80 1.86 1gisA1 ARG 30 HG2 -0.03 0.06 -0.08 -0.04 1.67 1.58 1gisA1 ARG 30 HG3 -0.03 -0.13 -0.24 -0.04 1.67 1.23 1gisA1 ARG 30 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.11 1gisA1 ARG 30 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1gisA1 LYS 31 H -0.04 0.27 0.19 -0.55 8.42 8.30 1gisA1 LYS 31 HA -0.01 0.30 0.64 -0.75 4.32 4.49 1gisA1 LYS 31 HB2 -0.02 -0.07 -0.09 -0.04 1.87 1.65 1gisA1 LYS 31 HB3 -0.01 -0.11 -0.34 -0.04 1.79 1.30 1gisA1 LYS 31 HG2 -0.00 0.06 -0.36 -0.04 1.46 1.12 1gisA1 LYS 31 HG3 -0.01 -0.02 -0.45 -0.04 1.46 0.93 1gisA1 LYS 31 HD2 -0.01 -0.08 -0.17 -0.04 1.69 1.39 1gisA1 LYS 31 HD3 0.00 0.07 -0.39 -0.04 1.68 1.32 1gisA1 LYS 31 HE2 0.00 0.08 -0.15 -0.04 2.99 2.88 1gisA1 LYS 31 HE3 -0.00 -0.01 -0.15 -0.04 2.99 2.78 1gisA1 LEU 32 H -0.00 0.76 0.11 -0.55 8.37 8.69 1gisA1 LEU 32 HA -0.21 0.10 0.80 -0.75 4.35 4.28 1gisA1 LEU 32 HB2 0.04 0.06 0.03 -0.04 1.64 1.73 1gisA1 LEU 32 HB3 -0.06 0.02 -0.03 -0.04 1.64 1.53 1gisA1 LEU 32 HG -0.05 -0.04 -0.33 -0.04 1.64 1.18 1gisA1 LEU 32 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 1gisA1 LEU 32 HD23 -0.13 0.03 0.06 -0.04 0.89 0.81 1gisA1 TYR 33 H -0.44 0.16 0.08 -0.55 8.29 7.54 1gisA1 TYR 33 HA 0.02 0.01 0.28 -0.75 4.56 4.12 1gisA1 TYR 33 HB2 0.03 0.20 -0.02 -0.04 3.06 3.23 1gisA1 TYR 33 HB3 0.03 0.06 0.13 -0.04 2.98 3.16 1gisA1 TYR 33 HD2 0.02 0.06 -0.14 -0.04 7.15 7.05 1gisA1 TYR 33 HE2 0.03 0.09 -0.04 -0.04 6.85 6.89 1gisA1 ASP 34 H -0.01 -0.01 -0.34 -0.55 8.40 7.49 1gisA1 ASP 34 HA 0.01 -0.05 0.10 -0.75 4.63 3.94 1gisA1 ASP 34 HB2 0.04 -0.11 -0.18 -0.04 2.71 2.42 1gisA1 ASP 34 HB3 0.05 0.22 0.10 -0.04 2.70 3.03 1gisA1 ILE 35 H 0.06 0.35 -0.62 -0.55 8.25 7.49 1gisA1 ILE 35 HA 0.04 0.27 0.75 -0.75 4.18 4.49 1gisA1 ILE 35 HB 0.08 -0.08 -0.02 -0.04 1.89 1.83 1gisA1 ILE 35 HG12 0.07 0.14 -0.10 -0.04 1.49 1.57 1gisA1 ILE 35 HG13 0.11 0.15 -0.20 -0.04 1.21 1.22 1gisA1 ILE 35 HG23 0.06 0.02 -0.44 -0.04 0.93 0.53 1gisA1 ILE 35 HD13 0.11 -0.02 -0.04 -0.04 0.88 0.90 1gisA1 PRO 36 HA 0.00 0.08 0.48 -0.51 4.44 4.49 1gisA1 PRO 36 HB2 0.02 -0.00 0.06 -0.04 2.28 2.31 1gisA1 PRO 36 HB3 0.00 0.07 0.01 -0.04 2.02 2.07 1gisA1 PRO 36 HG2 0.00 0.10 0.08 -0.04 2.03 2.17 1gisA1 PRO 36 HG3 0.00 -0.02 0.01 -0.04 2.03 1.98 1gisA1 PRO 36 HD2 0.02 0.41 0.22 -0.04 3.68 4.29 1gisA1 PRO 36 HD3 0.02 0.22 0.24 -0.04 3.65 4.09 1gisA1 LEU 37 H -0.01 0.56 0.28 -0.55 8.37 8.66 1gisA1 LEU 37 HA -0.01 0.08 0.80 -0.75 4.35 4.47 1gisA1 LEU 37 HB2 -0.02 -0.04 -0.08 -0.04 1.64 1.45 1gisA1 LEU 37 HB3 -0.02 -0.08 0.07 -0.04 1.64 1.56 1gisA1 LEU 37 HG -0.04 0.20 -0.21 -0.04 1.64 1.55 1gisA1 LEU 37 HD13 -0.06 -0.01 -0.12 -0.04 0.93 0.69 1gisA1 LEU 37 HD23 -0.04 -0.05 -0.06 -0.04 0.89 0.70 1gisA1 LEU 38 H 0.01 0.52 0.24 -0.55 8.37 8.59 1gisA1 LEU 38 HA 0.00 0.23 0.49 -0.75 4.35 4.33 1gisA1 LEU 38 HB2 0.02 -0.13 0.20 -0.04 1.64 1.70 1gisA1 LEU 38 HB3 0.03 0.07 0.19 -0.04 1.64 1.88 1gisA1 LEU 38 HG 0.12 -0.04 -0.02 -0.04 1.64 1.66 1gisA1 LEU 38 HD13 0.26 -0.05 -0.30 -0.04 0.93 0.80 1gisA1 LEU 38 HD23 0.04 0.07 -0.06 -0.04 0.89 0.90 1gisA1 ARG 39 H -0.02 0.26 0.18 -0.55 8.46 8.32 1gisA1 ARG 39 HA -0.04 0.02 0.50 -0.75 4.34 4.06 1gisA1 ARG 39 HB2 -0.05 0.02 -0.08 -0.04 1.90 1.75 1gisA1 ARG 39 HB3 -0.05 -0.07 -0.01 -0.04 1.80 1.63 1gisA1 ARG 39 HG2 -0.03 0.24 -0.12 -0.04 1.67 1.72 1gisA1 ARG 39 HG3 -0.04 0.01 -0.08 -0.04 1.67 1.52 1gisA1 ARG 39 HD2 -0.03 0.04 -0.06 -0.04 3.22 3.13 1gisA1 ARG 39 HD3 -0.03 -0.02 -0.10 -0.04 3.22 3.02 1gisA1 SER 40 H -0.05 0.08 0.16 -0.55 8.46 8.11 1gisA1 SER 40 HA -0.06 0.21 0.71 -0.75 4.49 4.59 1gisA1 SER 40 HB2 -0.05 0.05 -0.11 -0.04 3.95 3.79 1gisA1 SER 40 HB3 -0.05 -0.09 -0.01 -0.04 3.93 3.73 1gisA1 SER 41 H -0.05 0.10 0.04 -0.55 8.46 8.00 1gisA1 SER 41 HA -0.06 0.17 0.76 -0.75 4.49 4.61 1gisA1 SER 41 HB2 -0.04 0.03 -0.16 -0.04 3.95 3.73 1gisA1 SER 41 HB3 -0.04 -0.03 0.02 -0.04 3.93 3.83 1gisA1 LEU 42 H -0.10 0.24 0.08 -0.55 8.37 8.05 1gisA1 LEU 42 HA -0.08 0.20 0.78 -0.75 4.35 4.49 1gisA1 LEU 42 HB2 -0.16 -0.06 -0.11 -0.04 1.64 1.27 1gisA1 LEU 42 HB3 -0.13 0.08 -0.15 -0.04 1.64 1.40 1gisA1 LEU 42 HG -0.08 -0.12 -0.49 -0.04 1.64 0.91 1gisA1 LEU 42 HD13 -0.09 0.04 -0.15 -0.04 0.93 0.69 1gisA1 LEU 42 HD23 -0.06 0.02 0.05 -0.04 0.89 0.86 1gisA1 PRO 43 HA -0.08 0.07 0.43 -0.51 4.44 4.35 1gisA1 PRO 43 HB2 -0.07 -0.06 -0.01 -0.04 2.28 2.11 1gisA1 PRO 43 HB3 -0.04 0.04 0.11 -0.04 2.02 2.09 1gisA1 PRO 43 HG2 -0.04 0.09 0.06 -0.04 2.03 2.09 1gisA1 PRO 43 HG3 -0.04 0.06 0.04 -0.04 2.03 2.05 1gisA1 PRO 43 HD2 -0.07 0.14 0.16 -0.04 3.68 3.87 1gisA1 PRO 43 HD3 -0.06 0.19 0.17 -0.04 3.65 3.90 1gisA1 GLY 44 H -0.17 0.15 0.17 -0.55 8.43 8.03 1gisA1 GLY 44 HA2 -0.61 0.09 0.35 -0.51 4.01 3.33 1gisA1 GLY 44 HA3 -1.15 0.09 0.35 -0.51 4.01 2.79 1gisA1 SER 45 H -0.10 0.05 -0.20 -0.55 8.46 7.66 1gisA1 SER 45 HA 0.02 0.13 0.35 -0.75 4.49 4.24 1gisA1 SER 45 HB2 0.03 0.06 0.11 -0.04 3.95 4.12 1gisA1 SER 45 HB3 0.06 -0.03 0.08 -0.04 3.93 4.00 1gisA1 GLN 46 H -0.15 0.35 -0.50 -0.55 8.47 7.63 1gisA1 GLN 46 HA -0.06 0.28 0.90 -0.75 4.36 4.73 1gisA1 GLN 46 HB2 -0.10 -0.02 0.01 -0.04 2.15 2.01 1gisA1 GLN 46 HB3 -0.07 0.04 0.12 -0.04 2.02 2.06 1gisA1 GLN 46 HG2 -0.03 0.11 -0.08 -0.04 2.40 2.35 1gisA1 GLN 46 HG3 -0.05 -0.15 -0.19 -0.04 2.39 1.96 1gisA1 GLN 46 HE21 -0.02 -0.02 0.00 -0.04 6.97 6.89 1gisA1 GLN 46 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.63 1gisA1 ARG 47 H -0.32 0.31 -0.10 -0.55 8.46 7.79 1gisA1 ARG 47 HA -0.30 0.09 0.31 -0.75 4.34 3.69 1gisA1 ARG 47 HB2 -0.45 0.17 -0.14 -0.04 1.90 1.44 1gisA1 ARG 47 HB3 -1.24 0.03 0.02 -0.04 1.80 0.57 1gisA1 ARG 47 HG2 -0.52 -0.16 0.11 -0.04 1.67 1.06 1gisA1 ARG 47 HG3 -0.29 -0.04 -0.00 -0.04 1.67 1.30 1gisA1 ARG 47 HD2 -0.45 0.00 -0.05 -0.04 3.22 2.68 1gisA1 ARG 47 HD3 -0.17 -0.08 -0.00 -0.04 3.22 2.93 1gisA1 TYR 48 H -0.18 0.21 -0.15 -0.55 8.29 7.62 1gisA1 TYR 48 HA -0.02 0.32 1.27 -0.75 4.56 5.38 1gisA1 TYR 48 HB2 -0.04 0.01 -0.05 -0.04 3.06 2.94 1gisA1 TYR 48 HB3 -0.04 -0.02 -0.03 -0.04 2.98 2.85 1gisA1 TYR 48 HD2 -0.04 0.09 -0.15 -0.04 7.15 7.02 1gisA1 TYR 48 HE2 -0.17 -0.04 -0.04 -0.04 6.85 6.56 1gisA1 ALA 49 H 0.11 0.40 0.35 -0.55 8.40 8.72 1gisA1 ALA 49 HA 0.05 0.28 0.81 -0.75 4.34 4.72 1gisA1 ALA 49 HB3 0.03 0.05 0.02 -0.04 1.41 1.47 1gisA1 LEU 50 H 0.02 0.25 0.12 -0.55 8.37 8.22 1gisA1 LEU 50 HA -0.01 0.30 1.08 -0.75 4.35 4.97 1gisA1 LEU 50 HB2 -0.06 -0.02 0.08 -0.04 1.64 1.60 1gisA1 LEU 50 HB3 -0.22 -0.04 -0.08 -0.04 1.64 1.26 1gisA1 LEU 50 HG 0.03 0.06 -0.19 -0.04 1.64 1.51 1gisA1 LEU 50 HD13 0.23 -0.02 -0.08 -0.04 0.93 1.02 1gisA1 LEU 50 HD23 -0.11 0.01 -0.23 -0.04 0.89 0.52 1gisA1 ILE 51 H -0.02 0.65 0.36 -0.55 8.25 8.69 1gisA1 ILE 51 HA 0.03 0.28 0.95 -0.75 4.18 4.69 1gisA1 ILE 51 HB 0.09 -0.08 0.17 -0.04 1.89 2.02 1gisA1 ILE 51 HG12 0.16 0.06 -0.12 -0.04 1.49 1.55 1gisA1 ILE 51 HG13 0.08 0.02 -0.22 -0.04 1.21 1.04 1gisA1 ILE 51 HG23 0.22 -0.01 -0.27 -0.04 0.93 0.82 1gisA1 ILE 51 HD13 0.15 -0.01 -0.13 -0.04 0.88 0.86 1gisA1 HIS 52 H 0.06 0.77 0.44 -0.55 8.41 9.13 1gisA1 HIS 52 HA 0.07 0.18 1.03 -0.75 4.63 5.16 1gisA1 HIS 52 HB2 0.05 -0.03 0.17 -0.04 3.26 3.42 1gisA1 HIS 52 HB3 0.04 -0.00 -0.00 -0.04 3.20 3.19 1gisA1 HIS 52 HD2 0.08 0.06 -0.12 -0.04 6.97 6.94 1gisA1 HIS 52 HE1 0.13 -0.02 -0.09 -0.04 7.75 7.73 1gisA1 LEU 53 H 0.07 0.72 0.42 -0.55 8.37 9.04 1gisA1 LEU 53 HA -0.04 0.34 1.14 -0.75 4.35 5.04 1gisA1 LEU 53 HB2 -0.01 -0.05 0.13 -0.04 1.64 1.67 1gisA1 LEU 53 HB3 -0.04 -0.01 -0.03 -0.04 1.64 1.52 1gisA1 LEU 53 HG 0.03 0.01 -0.31 -0.04 1.64 1.32 1gisA1 LEU 53 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 1gisA1 LEU 53 HD23 -0.08 0.02 -0.14 -0.04 0.89 0.66 1gisA1 THR 54 H -0.13 0.51 0.42 -0.55 8.28 8.53 1gisA1 THR 54 HA -0.11 0.33 1.06 -0.75 4.39 4.92 1gisA1 THR 54 HB -0.11 -0.09 0.15 -0.04 4.32 4.22 1gisA1 THR 54 HG23 -0.09 0.04 -0.20 -0.04 1.22 0.93 1gisA1 ASN 55 H -0.17 0.57 0.26 -0.55 8.53 8.64 1gisA1 ASN 55 HA -0.27 0.16 0.75 -0.75 4.76 4.64 1gisA1 ASN 55 HB2 -0.23 -0.09 0.24 -0.04 2.88 2.76 1gisA1 ASN 55 HB3 -0.18 0.13 0.12 -0.04 2.79 2.81 1gisA1 ASN 55 HD21 -0.17 0.06 -0.06 -0.04 7.03 6.82 1gisA1 ASN 55 HD22 -0.12 0.06 -0.06 -0.04 7.74 7.58 1gisA1 TYR 56 H -0.31 0.21 0.16 -0.55 8.29 7.80 1gisA1 TYR 56 HA -0.08 0.06 0.33 -0.75 4.56 4.11 1gisA1 TYR 56 HB2 -0.04 0.01 0.06 -0.04 3.06 3.04 1gisA1 TYR 56 HB3 -0.05 0.06 0.05 -0.04 2.98 3.01 1gisA1 TYR 56 HD2 -0.05 -0.03 -0.16 -0.04 7.15 6.87 1gisA1 TYR 56 HE2 -0.04 0.13 0.03 -0.04 6.85 6.93 1gisA1 ALA 57 H -0.01 -0.01 -0.31 -0.55 8.40 7.53 1gisA1 ALA 57 HA 0.01 0.20 0.52 -0.75 4.34 4.32 1gisA1 ALA 57 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 1gisA1 ASP 58 H -0.05 0.38 -0.58 -0.55 8.40 7.59 1gisA1 ASP 58 HA -0.08 0.04 0.22 -0.75 4.63 4.06 1gisA1 ASP 58 HB2 -0.03 -0.00 -0.27 -0.04 2.71 2.36 1gisA1 ASP 58 HB3 -0.04 0.21 0.12 -0.04 2.70 2.94 1gisA1 GLU 59 H -0.20 -0.08 -0.20 -0.55 8.60 7.57 1gisA1 GLU 59 HA -0.43 0.19 0.78 -0.75 4.29 4.08 1gisA1 GLU 59 HB2 -0.51 -0.15 -0.00 -0.04 2.09 1.39 1gisA1 GLU 59 HB3 -1.81 0.09 -0.04 -0.04 1.99 0.19 1gisA1 GLU 59 HG2 -0.54 0.06 -0.05 -0.04 2.34 1.77 1gisA1 GLU 59 HG3 -0.24 0.11 -0.34 -0.04 2.34 1.84 1gisA1 THR 60 H -0.16 0.20 0.18 -0.55 8.28 7.96 1gisA1 THR 60 HA -0.07 0.33 1.26 -0.75 4.39 5.16 1gisA1 THR 60 HB 0.04 -0.04 0.06 -0.04 4.32 4.33 1gisA1 THR 60 HG23 0.06 0.01 -0.23 -0.04 1.22 1.01 1gisA1 ILE 61 H 0.03 0.60 0.44 -0.55 8.25 8.77 1gisA1 ILE 61 HA 0.15 0.28 1.06 -0.75 4.18 4.91 1gisA1 ILE 61 HB 0.13 0.05 0.07 -0.04 1.89 2.10 1gisA1 ILE 61 HG12 -0.02 -0.01 0.08 -0.04 1.49 1.50 1gisA1 ILE 61 HG13 0.01 -0.04 -0.15 -0.04 1.21 0.99 1gisA1 ILE 61 HG23 0.15 -0.02 -0.13 -0.04 0.93 0.89 1gisA1 ILE 61 HD13 -0.21 -0.00 -0.12 -0.04 0.88 0.51 1gisA1 SER 62 H 0.06 0.51 0.40 -0.55 8.46 8.88 1gisA1 SER 62 HA 0.14 0.27 1.10 -0.75 4.49 5.25 1gisA1 SER 62 HB2 0.09 -0.06 0.14 -0.04 3.95 4.08 1gisA1 SER 62 HB3 0.29 0.01 -0.04 -0.04 3.93 4.15 1gisA1 VAL 63 H 0.08 0.76 0.38 -0.55 8.24 8.91 1gisA1 VAL 63 HA 0.25 0.18 1.15 -0.75 4.13 4.95 1gisA1 VAL 63 HB 0.10 -0.02 0.16 -0.04 2.12 2.32 1gisA1 VAL 63 HG13 0.12 0.01 -0.13 -0.04 0.97 0.93 1gisA1 VAL 63 HG23 0.05 0.01 -0.15 -0.04 0.95 0.82 1gisA1 ALA 64 H 0.24 0.57 0.36 -0.55 8.40 9.03 1gisA1 ALA 64 HA 0.03 0.31 0.93 -0.75 4.34 4.86 1gisA1 ALA 64 HB3 -0.22 -0.03 0.02 -0.04 1.41 1.14 1gisA1 ILE 65 H 0.10 0.73 0.39 -0.55 8.25 8.93 1gisA1 ILE 65 HA 0.17 0.19 1.17 -0.75 4.18 4.96 1gisA1 ILE 65 HB 0.10 0.03 -0.20 -0.04 1.89 1.77 1gisA1 ILE 65 HG12 0.07 0.13 -0.00 -0.04 1.49 1.64 1gisA1 ILE 65 HG13 0.08 -0.12 -0.09 -0.04 1.21 1.04 1gisA1 ILE 65 HG23 0.09 -0.01 -0.27 -0.04 0.93 0.70 1gisA1 ILE 65 HD13 0.03 0.02 -0.18 -0.04 0.88 0.71 1gisA1 ASP 66 H 0.20 0.62 0.21 -0.55 8.40 8.89 1gisA1 ASP 66 HA 0.11 0.28 0.74 -0.75 4.63 5.01 1gisA1 ASP 66 HB2 0.23 0.02 0.07 -0.04 2.71 2.99 1gisA1 ASP 66 HB3 0.13 -0.16 0.21 -0.04 2.70 2.84 1gisA1 VAL 67 H -0.09 0.81 0.34 -0.55 8.24 8.76 1gisA1 VAL 67 HA 0.01 0.05 0.29 -0.75 4.13 3.73 1gisA1 VAL 67 HB -0.02 0.03 0.17 -0.04 2.12 2.25 1gisA1 VAL 67 HG13 -0.02 0.05 -0.11 -0.04 0.97 0.85 1gisA1 VAL 67 HG23 -0.10 0.05 -0.04 -0.04 0.95 0.82 1gisA1 THR 68 H -0.05 -0.00 -0.37 -0.55 8.28 7.32 1gisA1 THR 68 HA -0.02 0.22 0.67 -0.75 4.39 4.51 1gisA1 THR 68 HB -0.05 0.22 0.07 -0.04 4.32 4.51 1gisA1 THR 68 HG23 -0.09 -0.02 -0.19 -0.04 1.22 0.87 1gisA1 ASN 69 H 0.03 0.10 -0.09 -0.55 8.53 8.02 1gisA1 ASN 69 HA 0.29 0.23 0.71 -0.75 4.76 5.23 1gisA1 ASN 69 HB2 -0.04 -0.01 0.13 -0.04 2.88 2.92 1gisA1 ASN 69 HB3 -0.10 0.13 -0.16 -0.04 2.79 2.62 1gisA1 ASN 69 HD21 -0.65 -0.08 -0.03 -0.04 7.03 6.23 1gisA1 ASN 69 HD22 -0.64 0.09 -0.03 -0.04 7.74 7.12 1gisA1 VAL 70 H 0.08 0.27 0.08 -0.55 8.24 8.13 1gisA1 VAL 70 HA 0.06 0.13 0.24 -0.75 4.13 3.80 1gisA1 VAL 70 HB -0.12 -0.01 0.16 -0.04 2.12 2.11 1gisA1 VAL 70 HG13 -0.06 0.00 -0.01 -0.04 0.97 0.87 1gisA1 VAL 70 HG23 -0.05 0.03 -0.43 -0.04 0.95 0.46 1gisA1 TYR 71 H 0.25 -0.02 -0.32 -0.55 8.29 7.65 1gisA1 TYR 71 HA 0.00 0.11 0.53 -0.75 4.56 4.45 1gisA1 TYR 71 HB2 0.08 -0.08 0.03 -0.04 3.06 3.05 1gisA1 TYR 71 HB3 0.06 0.05 -0.15 -0.04 2.98 2.90 1gisA1 TYR 71 HD2 0.02 0.05 -0.15 -0.04 7.15 7.04 1gisA1 TYR 71 HE2 0.08 -0.01 -0.02 -0.04 6.85 6.87 1gisA1 ILE 72 H 0.08 0.10 0.18 -0.55 8.25 8.06 1gisA1 ILE 72 HA 0.20 0.24 0.74 -0.75 4.18 4.60 1gisA1 ILE 72 HB 0.31 -0.07 0.14 -0.04 1.89 2.23 1gisA1 ILE 72 HG12 0.13 0.09 -0.08 -0.04 1.49 1.59 1gisA1 ILE 72 HG13 0.09 -0.01 0.04 -0.04 1.21 1.29 1gisA1 ILE 72 HG23 0.24 0.01 -0.15 -0.04 0.93 0.99 1gisA1 ILE 72 HD13 0.11 0.00 -0.13 -0.04 0.88 0.82 1gisA1 MET 73 H 0.22 0.84 0.40 -0.55 8.47 9.38 1gisA1 MET 73 HA 0.39 -0.01 0.65 -0.75 4.52 4.79 1gisA1 MET 73 HB2 0.17 0.06 0.04 -0.04 2.15 2.37 1gisA1 MET 73 HB3 0.29 -0.04 0.04 -0.04 2.03 2.27 1gisA1 MET 73 HG2 0.26 0.04 -0.14 -0.04 2.63 2.74 1gisA1 MET 73 HG3 0.17 0.04 -0.17 -0.04 2.56 2.57 1gisA1 MET 73 HE3 0.29 -0.00 -0.38 -0.04 2.10 1.97 1gisA1 GLY 74 H 0.14 0.37 0.32 -0.55 8.43 8.72 1gisA1 GLY 74 HA2 -0.17 -0.01 0.45 -0.51 4.01 3.77 1gisA1 GLY 74 HA3 -0.40 0.18 0.65 -0.51 4.01 3.94 1gisA1 TYR 75 H -0.35 0.60 0.45 -0.55 8.29 8.43 1gisA1 TYR 75 HA 0.07 0.15 0.97 -0.75 4.56 5.00 1gisA1 TYR 75 HB2 -0.06 0.10 0.09 -0.04 3.06 3.15 1gisA1 TYR 75 HB3 -0.04 -0.06 -0.16 -0.04 2.98 2.67 1gisA1 TYR 75 HD2 -0.14 0.00 -0.25 -0.04 7.15 6.72 1gisA1 TYR 75 HE2 -0.27 0.05 -0.17 -0.04 6.85 6.42 1gisA1 ARG 76 H -0.23 0.62 0.45 -0.55 8.46 8.75 1gisA1 ARG 76 HA -0.54 0.32 1.21 -0.75 4.34 4.57 1gisA1 ARG 76 HB2 -1.74 -0.02 -0.02 -0.04 1.90 0.07 1gisA1 ARG 76 HB3 -0.76 -0.09 0.18 -0.04 1.80 1.09 1gisA1 ARG 76 HG2 -0.22 -0.09 -0.35 -0.04 1.67 0.97 1gisA1 ARG 76 HG3 -0.35 0.10 -0.19 -0.04 1.67 1.20 1gisA1 ARG 76 HD2 -0.10 0.12 -0.06 -0.04 3.22 3.14 1gisA1 ARG 76 HD3 -0.23 -0.07 -0.07 -0.04 3.22 2.81 1gisA1 ALA 77 H -0.16 0.72 0.23 -0.55 8.40 8.65 1gisA1 ALA 77 HA 0.01 0.15 0.94 -0.75 4.34 4.68 1gisA1 ALA 77 HB3 -0.10 0.02 0.14 -0.04 1.41 1.42 1gisA1 GLY 78 H -0.04 0.20 0.10 -0.55 8.43 8.14 1gisA1 GLY 78 HA2 -0.04 0.04 0.39 -0.51 4.01 3.88 1gisA1 GLY 78 HA3 -0.14 0.03 0.52 -0.51 4.01 3.90 1gisA1 ASP 79 H -0.12 0.17 0.29 -0.55 8.40 8.19 1gisA1 ASP 79 HA -0.09 0.19 0.75 -0.75 4.63 4.73 1gisA1 ASP 79 HB2 -0.08 0.04 0.18 -0.04 2.71 2.81 1gisA1 ASP 79 HB3 -0.07 -0.09 0.30 -0.04 2.70 2.80 1gisA1 THR 80 H -0.18 0.45 -0.26 -0.55 8.28 7.74 1gisA1 THR 80 HA -0.26 0.34 1.21 -0.75 4.39 4.92 1gisA1 THR 80 HB -0.21 0.04 0.13 -0.04 4.32 4.24 1gisA1 THR 80 HG23 -0.79 -0.00 -0.17 -0.04 1.22 0.22 1gisA1 SER 81 H -0.35 0.64 0.41 -0.55 8.46 8.62 1gisA1 SER 81 HA -0.53 0.21 1.13 -0.75 4.49 4.55 1gisA1 SER 81 HB2 -0.21 -0.01 0.02 -0.04 3.95 3.70 1gisA1 SER 81 HB3 -0.15 -0.01 0.03 -0.04 3.93 3.76 1gisA1 TYR 82 H -0.59 0.65 0.38 -0.55 8.29 8.17 1gisA1 TYR 82 HA -0.33 0.33 1.01 -0.75 4.56 4.82 1gisA1 TYR 82 HB2 -1.05 -0.10 0.15 -0.04 3.06 2.02 1gisA1 TYR 82 HB3 -0.48 -0.03 -0.03 -0.04 2.98 2.39 1gisA1 TYR 82 HD2 -1.03 0.05 -0.11 -0.04 7.15 6.02 1gisA1 TYR 82 HE2 -0.68 0.00 -0.08 -0.04 6.85 6.05 1gisA1 PHE 83 H 0.06 0.61 0.38 -0.55 8.34 8.84 1gisA1 PHE 83 HA -0.05 0.19 1.31 -0.75 4.62 5.32 1gisA1 PHE 83 HB2 -0.02 -0.02 0.05 -0.04 3.15 3.12 1gisA1 PHE 83 HB3 0.04 0.06 0.04 -0.04 3.06 3.17 1gisA1 PHE 83 HD2 -0.01 0.02 -0.19 -0.04 7.28 7.05 1gisA1 PHE 83 HE2 -0.04 -0.00 -0.21 -0.04 7.38 7.08 1gisA1 PHE 83 HZ 0.04 0.20 -0.22 -0.04 7.32 7.29 1gisA1 PHE 84 H 0.24 0.57 0.32 -0.55 8.34 8.92 1gisA1 PHE 84 HA 0.15 0.11 0.55 -0.75 4.62 4.68 1gisA1 PHE 84 HB2 0.17 0.04 0.15 -0.04 3.15 3.48 1gisA1 PHE 84 HB3 0.15 -0.17 -0.00 -0.04 3.06 3.00 1gisA1 PHE 84 HD2 0.24 0.22 -0.15 -0.04 7.28 7.55 1gisA1 PHE 84 HE2 0.18 0.00 -0.16 -0.04 7.38 7.36 1gisA1 PHE 84 HZ 0.07 -0.00 -0.09 -0.04 7.32 7.26 1gisA1 ASN 85 H 0.31 0.69 0.09 -0.55 8.53 9.08 1gisA1 ASN 85 HA 0.12 0.14 0.60 -0.75 4.76 4.87 1gisA1 ASN 85 HB2 0.08 0.40 0.00 -0.04 2.88 3.32 1gisA1 ASN 85 HB3 0.11 -0.16 -0.07 -0.04 2.79 2.63 1gisA1 ASN 85 HD21 0.03 -0.05 -0.05 -0.04 7.03 6.92 1gisA1 ASN 85 HD22 0.03 0.19 -0.06 -0.04 7.74 7.86 1gisA1 GLN 86 H 0.15 0.53 -0.01 -0.55 8.47 8.59 1gisA1 GLN 86 HA 0.08 0.17 0.55 -0.75 4.36 4.40 1gisA1 GLN 86 HB2 0.09 -0.01 0.13 -0.04 2.15 2.32 1gisA1 GLN 86 HB3 0.10 0.05 -0.09 -0.04 2.02 2.03 1gisA1 GLN 86 HG2 0.22 0.10 -0.11 -0.04 2.40 2.57 1gisA1 GLN 86 HG3 0.16 -0.19 -0.12 -0.04 2.39 2.20 1gisA1 GLN 86 HE21 0.18 0.05 -0.02 -0.04 6.97 7.14 1gisA1 GLN 86 HE22 0.19 -0.02 -0.02 -0.04 7.69 7.79 1gisA1 ALA 87 H 0.06 0.22 0.13 -0.55 8.40 8.26 1gisA1 ALA 87 HA 0.04 0.11 0.38 -0.75 4.34 4.12 1gisA1 ALA 87 HB3 0.04 0.04 0.11 -0.04 1.41 1.55 1gisA1 SER 88 H 0.09 0.09 -0.15 -0.55 8.46 7.95 1gisA1 SER 88 HA 0.09 0.12 0.38 -0.75 4.49 4.33 1gisA1 SER 88 HB2 0.13 0.06 0.03 -0.04 3.95 4.12 1gisA1 SER 88 HB3 0.06 0.04 0.07 -0.04 3.93 4.07 1gisA1 ALA 89 H 0.14 0.20 -0.27 -0.55 8.40 7.92 1gisA1 ALA 89 HA 0.18 0.05 0.56 -0.75 4.34 4.37 1gisA1 ALA 89 HB3 0.31 0.04 0.17 -0.04 1.41 1.89 1gisA1 THR 90 H 0.04 0.42 -0.01 -0.55 8.28 8.19 1gisA1 THR 90 HA -0.15 0.08 0.45 -0.75 4.39 4.02 1gisA1 THR 90 HB 0.00 0.09 0.14 -0.04 4.32 4.51 1gisA1 THR 90 HG23 -0.04 0.00 -0.08 -0.04 1.22 1.05 1gisA1 GLU 91 H 0.03 0.38 -0.27 -0.55 8.60 8.19 1gisA1 GLU 91 HA 0.04 0.05 0.37 -0.75 4.29 4.00 1gisA1 GLU 91 HB2 0.07 -0.01 0.08 -0.04 2.09 2.19 1gisA1 GLU 91 HB3 0.12 0.12 0.14 -0.04 1.99 2.33 1gisA1 GLU 91 HG2 0.12 -0.02 -0.02 -0.04 2.34 2.38 1gisA1 GLU 91 HG3 0.26 0.01 -0.19 -0.04 2.34 2.38 1gisA1 ALA 92 H 0.01 0.35 -0.18 -0.55 8.40 8.03 1gisA1 ALA 92 HA -0.32 0.01 0.39 -0.75 4.34 3.66 1gisA1 ALA 92 HB3 -0.22 0.02 0.08 -0.04 1.41 1.25 1gisA1 ALA 93 H -0.39 0.47 -0.43 -0.55 8.40 7.50 1gisA1 ALA 93 HA -0.68 0.06 0.29 -0.75 4.34 3.25 1gisA1 ALA 93 HB3 -0.83 0.04 0.04 -0.04 1.41 0.62 1gisA1 LYS 94 H -0.13 0.40 -0.58 -0.55 8.42 7.55 1gisA1 LYS 94 HA -0.21 0.09 0.55 -0.75 4.32 4.00 1gisA1 LYS 94 HB2 -0.31 0.11 0.07 -0.04 1.87 1.70 1gisA1 LYS 94 HB3 -0.42 -0.08 0.08 -0.04 1.79 1.33 1gisA1 LYS 94 HG2 -0.14 -0.04 -0.00 -0.04 1.46 1.23 1gisA1 LYS 94 HG3 -0.12 0.14 0.04 -0.04 1.46 1.47 1gisA1 LYS 94 HD2 0.01 -0.00 0.06 -0.04 1.69 1.73 1gisA1 LYS 94 HD3 -0.10 -0.06 0.02 -0.04 1.68 1.50 1gisA1 LYS 94 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.85 1gisA1 LYS 94 HE3 -0.05 0.03 -0.07 -0.04 2.99 2.87 1gisA1 TYR 95 H -0.00 0.47 -0.21 -0.55 8.29 8.00 1gisA1 TYR 95 HA -0.01 0.22 1.08 -0.75 4.56 5.09 1gisA1 TYR 95 HB2 -0.05 0.04 0.06 -0.04 3.06 3.08 1gisA1 TYR 95 HB3 0.09 -0.02 -0.05 -0.04 2.98 2.96 1gisA1 TYR 95 HD2 0.06 0.11 -0.05 -0.04 7.15 7.23 1gisA1 TYR 95 HE2 0.05 -0.02 -0.02 -0.04 6.85 6.81 1gisA1 VAL 96 H -0.08 0.49 0.10 -0.55 8.24 8.19 1gisA1 VAL 96 HA -0.06 0.19 1.00 -0.75 4.13 4.51 1gisA1 VAL 96 HB -0.73 -0.07 -0.05 -0.04 2.12 1.23 1gisA1 VAL 96 HG13 -0.19 0.01 -0.19 -0.04 0.97 0.56 1gisA1 VAL 96 HG23 -0.37 0.04 -0.21 -0.04 0.95 0.37 1gisA1 PHE 97 H 0.05 0.14 0.07 -0.55 8.34 8.04 1gisA1 PHE 97 HA 0.04 -0.02 0.24 -0.75 4.62 4.12 1gisA1 PHE 97 HB2 0.16 0.26 -0.03 -0.04 3.15 3.50 1gisA1 PHE 97 HB3 -0.00 -0.03 0.08 -0.04 3.06 3.07 1gisA1 PHE 97 HD2 -0.21 0.03 -0.14 -0.04 7.28 6.91 1gisA1 PHE 97 HE2 -0.12 -0.01 -0.29 -0.04 7.38 6.92 1gisA1 PHE 97 HZ -0.01 -0.01 -0.36 -0.04 7.32 6.90 1gisA1 LYS 98 H 0.11 0.06 -0.37 -0.55 8.42 7.66 1gisA1 LYS 98 HA 0.05 0.23 0.17 -0.75 4.32 4.01 1gisA1 LYS 98 HB2 0.03 -0.09 -0.06 -0.04 1.87 1.71 1gisA1 LYS 98 HB3 0.00 0.02 -0.07 -0.04 1.79 1.70 1gisA1 LYS 98 HG2 -0.02 0.15 -0.43 -0.04 1.46 1.12 1gisA1 LYS 98 HG3 0.02 -0.04 -0.43 -0.04 1.46 0.97 1gisA1 LYS 98 HD2 -0.04 0.10 -0.05 -0.04 1.69 1.66 1gisA1 LYS 98 HD3 -0.01 -0.10 -0.06 -0.04 1.68 1.47 1gisA1 LYS 98 HE2 -0.05 -0.06 -0.05 -0.04 2.99 2.79 1gisA1 LYS 98 HE3 -0.12 0.21 -0.02 -0.04 2.99 3.03 1gisA1 ASP 99 H 0.08 -0.04 -0.32 -0.55 8.40 7.56 1gisA1 ASP 99 HA 0.01 0.24 0.58 -0.75 4.63 4.71 1gisA1 ASP 99 HB2 0.04 -0.06 -0.03 -0.04 2.71 2.63 1gisA1 ASP 99 HB3 0.02 0.00 0.07 -0.04 2.70 2.75 1gisA1 ALA 100 H 0.05 0.34 -0.46 -0.55 8.40 7.77 1gisA1 ALA 100 HA -0.04 -0.03 0.39 -0.75 4.34 3.90 1gisA1 ALA 100 HB3 -0.07 0.01 -0.11 -0.04 1.41 1.20 1gisA1 MET 101 H -0.06 0.11 0.28 -0.55 8.47 8.26 1gisA1 MET 101 HA -0.04 0.13 0.52 -0.75 4.52 4.37 1gisA1 MET 101 HB2 -0.06 0.00 0.23 -0.04 2.15 2.29 1gisA1 MET 101 HB3 -0.05 -0.05 0.06 -0.04 2.03 1.96 1gisA1 MET 101 HG2 -0.03 0.06 0.04 -0.04 2.63 2.66 1gisA1 MET 101 HG3 -0.03 -0.01 0.13 -0.04 2.56 2.60 1gisA1 MET 101 HE3 -0.03 -0.01 0.05 -0.04 2.10 2.07 1gisA1 ARG 102 H -0.11 0.46 0.21 -0.55 8.46 8.46 1gisA1 ARG 102 HA -0.09 0.15 0.86 -0.75 4.34 4.49 1gisA1 ARG 102 HB2 -0.17 -0.03 0.11 -0.04 1.90 1.77 1gisA1 ARG 102 HB3 -0.15 -0.01 0.01 -0.04 1.80 1.61 1gisA1 ARG 102 HG2 -0.07 0.07 -0.11 -0.04 1.67 1.52 1gisA1 ARG 102 HG3 -0.08 -0.04 -0.09 -0.04 1.67 1.41 1gisA1 ARG 102 HD2 -0.08 -0.02 -0.03 -0.04 3.22 3.05 1gisA1 ARG 102 HD3 -0.09 -0.00 -0.03 -0.04 3.22 3.06 1gisA1 LYS 103 H -0.12 0.21 0.12 -0.55 8.42 8.08 1gisA1 LYS 103 HA -0.19 0.15 0.99 -0.75 4.32 4.51 1gisA1 LYS 103 HB2 -0.05 -0.05 0.08 -0.04 1.87 1.81 1gisA1 LYS 103 HB3 0.02 0.02 -0.04 -0.04 1.79 1.74 1gisA1 LYS 103 HG2 -0.04 0.08 -0.50 -0.04 1.46 0.96 1gisA1 LYS 103 HG3 -0.05 -0.01 -0.20 -0.04 1.46 1.16 1gisA1 LYS 103 HD2 -0.04 -0.08 -0.06 -0.04 1.69 1.47 1gisA1 LYS 103 HD3 0.02 0.03 -0.08 -0.04 1.68 1.61 1gisA1 LYS 103 HE2 -0.03 -0.06 -0.06 -0.04 2.99 2.80 1gisA1 LYS 103 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 1gisA1 VAL 104 H -0.43 0.93 0.36 -0.55 8.24 8.55 1gisA1 VAL 104 HA -0.16 0.16 0.98 -0.75 4.13 4.36 1gisA1 VAL 104 HB -0.68 0.02 0.16 -0.04 2.12 1.57 1gisA1 VAL 104 HG13 -0.15 -0.03 -0.27 -0.04 0.97 0.48 1gisA1 VAL 104 HG23 -0.36 -0.00 -0.10 -0.04 0.95 0.44 1gisA1 THR 105 H -0.06 0.20 0.14 -0.55 8.28 8.01 1gisA1 THR 105 HA 0.04 0.15 0.90 -0.75 4.39 4.71 1gisA1 THR 105 HB -0.01 -0.04 0.14 -0.04 4.32 4.37 1gisA1 THR 105 HG23 0.03 0.06 -0.12 -0.04 1.22 1.16 1gisA1 LEU 106 H -0.01 0.69 0.21 -0.55 8.37 8.72 1gisA1 LEU 106 HA -0.11 0.05 0.40 -0.75 4.35 3.93 1gisA1 LEU 106 HB2 -0.02 0.00 0.07 -0.04 1.64 1.66 1gisA1 LEU 106 HB3 -0.43 -0.05 0.04 -0.04 1.64 1.16 1gisA1 LEU 106 HG -0.08 0.06 -0.12 -0.04 1.64 1.46 1gisA1 LEU 106 HD13 -0.23 -0.02 -0.27 -0.04 0.93 0.36 1gisA1 LEU 106 HD23 0.01 -0.00 -0.11 -0.04 0.89 0.75 1gisA1 PRO 107 HA -0.07 0.16 0.51 -0.51 4.44 4.53 1gisA1 PRO 107 HB2 -0.02 0.01 0.13 -0.04 2.28 2.36 1gisA1 PRO 107 HB3 -0.05 0.04 0.13 -0.04 2.02 2.10 1gisA1 PRO 107 HG2 -0.57 0.02 -0.02 -0.04 2.03 1.41 1gisA1 PRO 107 HG3 -0.07 0.03 0.07 -0.04 2.03 2.01 1gisA1 PRO 107 HD2 -0.54 0.04 0.18 -0.04 3.68 3.31 1gisA1 PRO 107 HD3 -0.11 0.15 0.18 -0.04 3.65 3.83 1gisA1 TYR 108 H -0.42 0.13 -0.45 -0.55 8.29 7.00 1gisA1 TYR 108 HA 0.10 0.17 0.75 -0.75 4.56 4.83 1gisA1 TYR 108 HB2 0.10 0.05 0.05 -0.04 3.06 3.23 1gisA1 TYR 108 HB3 0.09 0.08 -0.05 -0.04 2.98 3.06 1gisA1 TYR 108 HD2 0.27 0.07 -0.25 -0.04 7.15 7.20 1gisA1 TYR 108 HE2 0.20 0.03 -0.10 -0.04 6.85 6.94 1gisA1 SER 109 H 0.20 0.09 0.16 -0.55 8.46 8.36 1gisA1 SER 109 HA 0.17 0.06 0.47 -0.75 4.49 4.43 1gisA1 SER 109 HB2 -0.01 -0.08 0.13 -0.04 3.95 3.95 1gisA1 SER 109 HB3 0.07 0.24 0.14 -0.04 3.93 4.34 1gisA1 GLY 110 H -0.52 0.15 0.06 -0.55 8.43 7.57 1gisA1 GLY 110 HA2 -0.88 0.22 0.59 -0.51 4.01 3.43 1gisA1 GLY 110 HA3 -1.31 0.08 0.32 -0.51 4.01 2.59 1gisA1 ASN 111 H -0.19 0.01 -0.44 -0.55 8.53 7.35 1gisA1 ASN 111 HA -0.31 0.17 0.56 -0.75 4.76 4.43 1gisA1 ASN 111 HB2 -0.07 0.09 0.13 -0.04 2.88 2.99 1gisA1 ASN 111 HB3 -0.08 0.02 0.10 -0.04 2.79 2.79 1gisA1 ASN 111 HD21 0.01 0.07 0.04 -0.04 7.03 7.11 1gisA1 ASN 111 HD22 -0.02 0.01 0.05 -0.04 7.74 7.74 1gisA1 TYR 112 H -0.21 0.22 0.20 -0.55 8.29 7.95 1gisA1 TYR 112 HA -0.09 0.12 0.39 -0.75 4.56 4.23 1gisA1 TYR 112 HB2 -0.03 -0.00 0.12 -0.04 3.06 3.10 1gisA1 TYR 112 HB3 -0.04 -0.01 0.02 -0.04 2.98 2.91 1gisA1 TYR 112 HD2 -0.04 -0.01 0.03 -0.04 7.15 7.08 1gisA1 TYR 112 HE2 -0.03 0.05 0.01 -0.04 6.85 6.83 1gisA1 GLU 113 H 0.07 0.10 -0.19 -0.55 8.60 8.02 1gisA1 GLU 113 HA 0.04 0.10 0.43 -0.75 4.29 4.11 1gisA1 GLU 113 HB2 0.03 -0.03 0.04 -0.04 2.09 2.09 1gisA1 GLU 113 HB3 0.03 0.07 0.01 -0.04 1.99 2.06 1gisA1 GLU 113 HG2 0.05 -0.04 0.05 -0.04 2.34 2.36 1gisA1 GLU 113 HG3 0.03 0.07 0.02 -0.04 2.34 2.42 1gisA1 ARG 114 H 0.00 0.10 -0.26 -0.55 8.46 7.74 1gisA1 ARG 114 HA 0.03 0.11 0.46 -0.75 4.34 4.18 1gisA1 ARG 114 HB2 -0.01 0.13 0.06 -0.04 1.90 2.04 1gisA1 ARG 114 HB3 0.08 0.04 0.05 -0.04 1.80 1.93 1gisA1 ARG 114 HG2 0.02 -0.09 0.05 -0.04 1.67 1.61 1gisA1 ARG 114 HG3 0.06 -0.09 0.08 -0.04 1.67 1.69 1gisA1 ARG 114 HD2 0.05 0.02 0.03 -0.04 3.22 3.29 1gisA1 ARG 114 HD3 0.08 0.07 0.06 -0.04 3.22 3.38 1gisA1 LEU 115 H -0.05 0.47 -0.17 -0.55 8.37 8.07 1gisA1 LEU 115 HA -0.28 0.05 0.38 -0.75 4.35 3.75 1gisA1 LEU 115 HB2 0.01 -0.00 0.02 -0.04 1.64 1.62 1gisA1 LEU 115 HB3 -0.08 0.03 -0.05 -0.04 1.64 1.50 1gisA1 LEU 115 HG -0.19 0.08 -0.18 -0.04 1.64 1.31 1gisA1 LEU 115 HD13 -0.07 -0.01 -0.17 -0.04 0.93 0.64 1gisA1 LEU 115 HD23 -0.47 -0.00 -0.08 -0.04 0.89 0.30 1gisA1 GLN 116 H 0.00 0.59 -0.12 -0.55 8.47 8.40 1gisA1 GLN 116 HA -0.02 0.12 0.47 -0.75 4.36 4.18 1gisA1 GLN 116 HB2 -0.00 0.03 0.12 -0.04 2.15 2.26 1gisA1 GLN 116 HB3 -0.02 0.01 -0.01 -0.04 2.02 1.96 1gisA1 GLN 116 HG2 -0.05 0.06 0.14 -0.04 2.40 2.51 1gisA1 GLN 116 HG3 -0.01 -0.02 0.05 -0.04 2.39 2.38 1gisA1 GLN 116 HE21 -0.02 -0.06 -0.10 -0.04 6.97 6.75 1gisA1 GLN 116 HE22 0.03 0.29 -0.24 -0.04 7.69 7.73 1gisA1 THR 117 H -0.00 0.37 -0.26 -0.55 8.28 7.83 1gisA1 THR 117 HA 0.01 0.03 0.44 -0.75 4.39 4.11 1gisA1 THR 117 HB 0.02 0.09 0.16 -0.04 4.32 4.55 1gisA1 THR 117 HG23 0.03 -0.01 -0.08 -0.04 1.22 1.12 1gisA1 ALA 118 H -0.02 0.44 -0.20 -0.55 8.40 8.08 1gisA1 ALA 118 HA 0.06 0.07 0.46 -0.75 4.34 4.17 1gisA1 ALA 118 HB3 0.03 -0.01 0.07 -0.04 1.41 1.45 1gisA1 ALA 119 H -0.03 0.52 -0.18 -0.55 8.40 8.17 1gisA1 ALA 119 HA -0.00 0.07 0.53 -0.75 4.34 4.19 1gisA1 ALA 119 HB3 -0.02 -0.04 -0.00 -0.04 1.41 1.30 1gisA1 GLY 120 H -0.00 0.31 -0.44 -0.55 8.43 7.75 1gisA1 GLY 120 HA2 0.00 -0.00 0.29 -0.51 4.01 3.79 1gisA1 GLY 120 HA3 0.00 0.04 0.44 -0.51 4.01 3.98 1gisA1 LYS 121 H -0.02 0.32 -0.10 -0.55 8.42 8.07 1gisA1 LYS 121 HA -0.02 0.11 0.67 -0.75 4.32 4.33 1gisA1 LYS 121 HB2 -0.03 -0.08 -0.22 -0.04 1.87 1.51 1gisA1 LYS 121 HB3 -0.03 -0.01 -0.07 -0.04 1.79 1.64 1gisA1 LYS 121 HG2 -0.02 0.22 -0.31 -0.04 1.46 1.31 1gisA1 LYS 121 HG3 -0.02 0.19 -0.42 -0.04 1.46 1.17 1gisA1 LYS 121 HD2 -0.03 -0.06 -0.11 -0.04 1.69 1.45 1gisA1 LYS 121 HD3 -0.03 0.01 -0.08 -0.04 1.68 1.54 1gisA1 LYS 121 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 1gisA1 LYS 121 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.91 1gisA1 ILE 122 H -0.03 0.15 0.09 -0.55 8.25 7.91 1gisA1 ILE 122 HA -0.05 0.17 0.75 -0.75 4.18 4.29 1gisA1 ILE 122 HB -0.05 -0.06 0.09 -0.04 1.89 1.83 1gisA1 ILE 122 HG12 -0.03 0.07 0.05 -0.04 1.49 1.55 1gisA1 ILE 122 HG13 -0.05 -0.21 -0.23 -0.04 1.21 0.68 1gisA1 ILE 122 HG23 -0.02 0.03 -0.06 -0.04 0.93 0.84 1gisA1 ILE 122 HD13 -0.03 0.03 -0.04 -0.04 0.88 0.80 1gisA1 ARG 123 H -0.11 0.14 0.12 -0.55 8.46 8.06 1gisA1 ARG 123 HA -0.12 0.13 0.31 -0.75 4.34 3.91 1gisA1 ARG 123 HB2 -0.18 -0.07 0.10 -0.04 1.90 1.72 1gisA1 ARG 123 HB3 -0.19 0.06 -0.04 -0.04 1.80 1.60 1gisA1 ARG 123 HG2 -0.31 0.07 0.02 -0.04 1.67 1.41 1gisA1 ARG 123 HG3 -0.27 -0.02 0.07 -0.04 1.67 1.40 1gisA1 ARG 123 HD2 -0.47 0.01 -0.00 -0.04 3.22 2.72 1gisA1 ARG 123 HD3 -1.46 0.01 0.01 -0.04 3.22 1.75 1gisA1 GLU 124 H -0.08 0.01 -0.25 -0.55 8.60 7.74 1gisA1 GLU 124 HA -0.08 0.18 0.40 -0.75 4.29 4.04 1gisA1 GLU 124 HB2 -0.04 -0.06 -0.02 -0.04 2.09 1.92 1gisA1 GLU 124 HB3 -0.04 0.05 -0.01 -0.04 1.99 1.96 1gisA1 GLU 124 HG2 -0.04 0.20 -0.07 -0.04 2.34 2.39 1gisA1 GLU 124 HG3 -0.05 -0.11 -0.03 -0.04 2.34 2.10 1gisA1 ASN 125 H -0.06 0.42 -0.44 -0.55 8.53 7.91 1gisA1 ASN 125 HA -0.05 0.19 0.89 -0.75 4.76 5.04 1gisA1 ASN 125 HB2 -0.04 0.00 0.05 -0.04 2.88 2.86 1gisA1 ASN 125 HB3 -0.03 0.02 0.15 -0.04 2.79 2.88 1gisA1 ASN 125 HD21 -0.02 -0.00 -0.05 -0.04 7.03 6.92 1gisA1 ASN 125 HD22 -0.03 -0.05 0.01 -0.04 7.74 7.63 1gisA1 ILE 126 H -0.09 0.46 -0.21 -0.55 8.25 7.85 1gisA1 ILE 126 HA -0.06 0.18 0.86 -0.75 4.18 4.40 1gisA1 ILE 126 HB -0.09 0.00 0.09 -0.04 1.89 1.85 1gisA1 ILE 126 HG12 -0.05 0.04 -0.13 -0.04 1.49 1.31 1gisA1 ILE 126 HG13 -0.06 -0.01 -0.33 -0.04 1.21 0.77 1gisA1 ILE 126 HG23 -0.06 0.03 -0.16 -0.04 0.93 0.69 1gisA1 ILE 126 HD13 -0.05 -0.03 -0.20 -0.04 0.88 0.56 1gisA1 PRO 127 HA -0.20 0.21 0.45 -0.51 4.44 4.38 1gisA1 PRO 127 HB2 -0.06 -0.05 -0.04 -0.04 2.28 2.09 1gisA1 PRO 127 HB3 -0.06 -0.03 -0.03 -0.04 2.02 1.85 1gisA1 PRO 127 HG2 -0.04 0.00 -0.00 -0.04 2.03 1.95 1gisA1 PRO 127 HG3 -0.05 0.03 -0.08 -0.04 2.03 1.89 1gisA1 PRO 127 HD2 -0.05 0.05 0.15 -0.04 3.68 3.79 1gisA1 PRO 127 HD3 -0.06 0.33 0.17 -0.04 3.65 4.05 1gisA1 LEU 128 H -0.44 0.66 0.43 -0.55 8.37 8.48 1gisA1 LEU 128 HA -0.12 0.16 0.83 -0.75 4.35 4.47 1gisA1 LEU 128 HB2 -0.88 -0.00 0.03 -0.04 1.64 0.75 1gisA1 LEU 128 HB3 -0.12 -0.10 0.12 -0.04 1.64 1.50 1gisA1 LEU 128 HG -0.29 0.20 -0.15 -0.04 1.64 1.36 1gisA1 LEU 128 HD13 -0.15 -0.03 -0.06 -0.04 0.93 0.65 1gisA1 LEU 128 HD23 -0.08 0.05 -0.04 -0.04 0.89 0.77 1gisA1 GLY 129 H 0.02 0.14 0.18 -0.55 8.43 8.22 1gisA1 GLY 129 HA2 0.11 0.24 0.53 -0.51 4.01 4.38 1gisA1 GLY 129 HA3 0.13 0.22 0.99 -0.51 4.01 4.85 1gisA1 LEU 130 H -0.02 0.78 0.35 -0.55 8.37 8.93 1gisA1 LEU 130 HA -0.03 -0.03 0.45 -0.75 4.35 3.99 1gisA1 LEU 130 HB2 0.06 0.23 0.29 -0.04 1.64 2.17 1gisA1 LEU 130 HB3 0.09 -0.09 0.09 -0.04 1.64 1.68 1gisA1 LEU 130 HG -0.10 0.22 0.03 -0.04 1.64 1.75 1gisA1 LEU 130 HD13 0.15 -0.02 -0.10 -0.04 0.93 0.91 1gisA1 LEU 130 HD23 -0.33 -0.05 -0.08 -0.04 0.89 0.40 1gisA1 PRO 131 HA 0.09 0.03 0.47 -0.51 4.44 4.52 1gisA1 PRO 131 HB2 0.06 0.02 -0.25 -0.04 2.28 2.06 1gisA1 PRO 131 HB3 0.13 0.01 -0.05 -0.04 2.02 2.07 1gisA1 PRO 131 HG2 0.07 -0.05 -0.46 -0.04 2.03 1.55 1gisA1 PRO 131 HG3 0.16 0.15 -0.04 -0.04 2.03 2.25 1gisA1 PRO 131 HD2 0.05 0.24 -0.08 -0.04 3.68 3.86 1gisA1 PRO 131 HD3 0.07 0.27 0.04 -0.04 3.65 3.98 1gisA1 ALA 132 H 0.01 0.27 -0.59 -0.55 8.40 7.54 1gisA1 ALA 132 HA -0.02 0.05 0.43 -0.75 4.34 4.05 1gisA1 ALA 132 HB3 -0.04 0.06 -0.20 -0.04 1.41 1.20 1gisA1 LEU 133 H -0.03 0.44 -0.16 -0.55 8.37 8.08 1gisA1 LEU 133 HA -0.02 0.04 0.39 -0.75 4.35 4.01 1gisA1 LEU 133 HB2 0.01 0.03 0.04 -0.04 1.64 1.68 1gisA1 LEU 133 HB3 0.00 0.11 0.12 -0.04 1.64 1.84 1gisA1 LEU 133 HG 0.01 -0.06 -0.25 -0.04 1.64 1.30 1gisA1 LEU 133 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.86 1gisA1 LEU 133 HD23 0.21 0.01 -0.08 -0.04 0.89 0.99 1gisA1 ASP 134 H -0.13 0.50 -0.23 -0.55 8.40 7.99 1gisA1 ASP 134 HA -0.27 -0.02 0.42 -0.75 4.63 3.99 1gisA1 ASP 134 HB2 -0.94 -0.01 0.14 -0.04 2.71 1.86 1gisA1 ASP 134 HB3 -0.26 0.24 0.20 -0.04 2.70 2.85 1gisA1 SER 135 H -0.07 0.50 -0.23 -0.55 8.46 8.12 1gisA1 SER 135 HA -0.03 -0.02 0.32 -0.75 4.49 4.01 1gisA1 SER 135 HB2 -0.02 0.14 0.09 -0.04 3.95 4.11 1gisA1 SER 135 HB3 -0.01 -0.03 -0.01 -0.04 3.93 3.84 1gisA1 ALA 136 H -0.05 0.48 -0.35 -0.55 8.40 7.93 1gisA1 ALA 136 HA -0.04 -0.01 0.43 -0.75 4.34 3.96 1gisA1 ALA 136 HB3 -0.04 0.05 0.08 -0.04 1.41 1.45 1gisA1 ILE 137 H -0.08 0.53 -0.28 -0.55 8.25 7.88 1gisA1 ILE 137 HA -0.10 0.02 0.30 -0.75 4.18 3.66 1gisA1 ILE 137 HB -0.12 0.08 0.15 -0.04 1.89 1.95 1gisA1 ILE 137 HG12 -0.07 -0.03 -0.08 -0.04 1.49 1.27 1gisA1 ILE 137 HG13 -0.07 0.09 -0.02 -0.04 1.21 1.16 1gisA1 ILE 137 HG23 -0.11 -0.03 -0.18 -0.04 0.93 0.57 1gisA1 ILE 137 HD13 -0.11 -0.04 -0.26 -0.04 0.88 0.44 1gisA1 THR 138 H -0.04 0.49 -0.13 -0.55 8.28 8.05 1gisA1 THR 138 HA 0.06 -0.01 0.34 -0.75 4.39 4.03 1gisA1 THR 138 HB 0.04 0.13 0.12 -0.04 4.32 4.56 1gisA1 THR 138 HG23 0.18 -0.00 -0.12 -0.04 1.22 1.23 1gisA1 THR 139 H 0.02 0.62 -0.18 -0.55 8.28 8.19 1gisA1 THR 139 HA 0.08 0.03 0.27 -0.75 4.39 4.02 1gisA1 THR 139 HB -0.02 0.06 0.08 -0.04 4.32 4.40 1gisA1 THR 139 HG23 -0.02 -0.01 -0.21 -0.04 1.22 0.93 1gisA1 LEU 140 H -0.05 0.56 -0.31 -0.55 8.37 8.03 1gisA1 LEU 140 HA -0.01 -0.02 0.44 -0.75 4.35 4.01 1gisA1 LEU 140 HB2 -0.31 0.11 0.01 -0.04 1.64 1.40 1gisA1 LEU 140 HB3 -0.91 -0.06 -0.09 -0.04 1.64 0.54 1gisA1 LEU 140 HG -0.15 0.10 -0.07 -0.04 1.64 1.48 1gisA1 LEU 140 HD13 -0.41 -0.02 -0.21 -0.04 0.93 0.25 1gisA1 LEU 140 HD23 -0.08 -0.01 -0.11 -0.04 0.89 0.65 1gisA1 PHE 141 H 0.10 0.54 -0.23 -0.55 8.34 8.19 1gisA1 PHE 141 HA -0.08 -0.01 0.45 -0.75 4.62 4.22 1gisA1 PHE 141 HB2 -0.16 0.06 0.01 -0.04 3.15 3.02 1gisA1 PHE 141 HB3 -0.33 0.08 0.09 -0.04 3.06 2.86 1gisA1 PHE 141 HD2 -1.00 0.08 -0.14 -0.04 7.28 6.18 1gisA1 PHE 141 HE2 -0.18 0.03 0.05 -0.04 7.38 7.24 1gisA1 PHE 141 HZ -0.09 -0.01 0.04 -0.04 7.32 7.23 1gisA1 TYR 142 H 0.16 0.50 -0.35 -0.55 8.29 8.05 1gisA1 TYR 142 HA 0.04 0.10 0.67 -0.75 4.56 4.62 1gisA1 TYR 142 HB2 0.08 0.06 0.09 -0.04 3.06 3.24 1gisA1 TYR 142 HB3 0.06 -0.05 0.10 -0.04 2.98 3.05 1gisA1 TYR 142 HD2 0.11 0.08 -0.02 -0.04 7.15 7.28 1gisA1 TYR 142 HE2 0.12 -0.05 -0.04 -0.04 6.85 6.84 1gisA1 TYR 143 H 0.11 0.27 -0.55 -0.55 8.29 7.57 1gisA1 TYR 143 HA -0.02 0.07 0.29 -0.75 4.56 4.14 1gisA1 TYR 143 HB2 -0.36 0.19 0.06 -0.04 3.06 2.91 1gisA1 TYR 143 HB3 0.00 -0.03 0.03 -0.04 2.98 2.94 1gisA1 TYR 143 HD2 -0.05 0.03 -0.14 -0.04 7.15 6.95 1gisA1 TYR 143 HE2 0.05 -0.03 -0.11 -0.04 6.85 6.72 1gisA1 ASN 144 H -0.50 0.21 0.14 -0.55 8.53 7.83 1gisA1 ASN 144 HA -0.26 0.14 0.65 -0.75 4.76 4.53 1gisA1 ASN 144 HB2 -0.07 0.26 -0.01 -0.04 2.88 3.02 1gisA1 ASN 144 HB3 -0.12 -0.10 0.12 -0.04 2.79 2.65 1gisA1 ASN 144 HD21 -0.02 -0.01 0.04 -0.04 7.03 6.99 1gisA1 ASN 144 HD22 -0.02 0.12 0.05 -0.04 7.74 7.84 1gisA1 ALA 145 H -0.24 0.25 0.11 -0.55 8.40 7.96 1gisA1 ALA 145 HA -0.18 0.04 0.37 -0.75 4.34 3.81 1gisA1 ALA 145 HB3 0.02 0.04 0.10 -0.04 1.41 1.52 1gisA1 ASN 146 H -0.08 0.05 -0.31 -0.55 8.53 7.64 1gisA1 ASN 146 HA -0.00 0.14 0.41 -0.75 4.76 4.55 1gisA1 ASN 146 HB2 -0.04 -0.03 0.03 -0.04 2.88 2.79 1gisA1 ASN 146 HB3 -0.02 0.06 -0.01 -0.04 2.79 2.79 1gisA1 ASN 146 HD21 -0.01 0.01 0.01 -0.04 7.03 7.01 1gisA1 ASN 146 HD22 -0.02 0.02 0.01 -0.04 7.74 7.71 1gisA1 SER 147 H -0.10 0.36 -0.15 -0.55 8.46 8.02 1gisA1 SER 147 HA -0.02 0.27 1.01 -0.75 4.49 4.99 1gisA1 SER 147 HB2 -0.03 -0.03 0.06 -0.04 3.95 3.91 1gisA1 SER 147 HB3 -0.03 0.01 -0.05 -0.04 3.93 3.82 1gisA1 ALA 148 H -0.08 0.35 -0.04 -0.55 8.40 8.09 1gisA1 ALA 148 HA 0.00 0.08 0.27 -0.75 4.34 3.94 1gisA1 ALA 148 HB3 0.08 0.02 -0.03 -0.04 1.41 1.44 1gisA1 ALA 149 H 0.09 0.27 -0.18 -0.55 8.40 8.04 1gisA1 ALA 149 HA -0.02 0.04 0.32 -0.75 4.34 3.93 1gisA1 ALA 149 HB3 -0.12 0.05 -0.02 -0.04 1.41 1.28 1gisA1 SER 150 H -0.00 0.22 -0.26 -0.55 8.46 7.87 1gisA1 SER 150 HA -0.02 0.05 0.39 -0.75 4.49 4.15 1gisA1 SER 150 HB2 -0.02 0.06 0.07 -0.04 3.95 4.03 1gisA1 SER 150 HB3 -0.02 0.10 0.06 -0.04 3.93 4.04 1gisA1 ALA 151 H -0.01 0.39 -0.20 -0.55 8.40 8.04 1gisA1 ALA 151 HA -0.02 0.04 0.40 -0.75 4.34 4.01 1gisA1 ALA 151 HB3 -0.03 0.04 0.05 -0.04 1.41 1.42 1gisA1 LEU 152 H 0.03 0.61 -0.23 -0.55 8.37 8.23 1gisA1 LEU 152 HA 0.03 0.01 0.46 -0.75 4.35 4.09 1gisA1 LEU 152 HB2 0.11 0.15 0.10 -0.04 1.64 1.96 1gisA1 LEU 152 HB3 0.26 -0.08 -0.04 -0.04 1.64 1.74 1gisA1 LEU 152 HG 0.06 0.11 -0.03 -0.04 1.64 1.74 1gisA1 LEU 152 HD13 0.30 -0.03 -0.19 -0.04 0.93 0.97 1gisA1 LEU 152 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 1gisA1 MET 153 H 0.03 0.48 -0.27 -0.55 8.47 8.16 1gisA1 MET 153 HA 0.14 -0.01 0.49 -0.75 4.52 4.37 1gisA1 MET 153 HB2 0.01 0.18 0.10 -0.04 2.15 2.40 1gisA1 MET 153 HB3 0.04 -0.07 -0.01 -0.04 2.03 1.95 1gisA1 MET 153 HG2 0.20 -0.07 -0.03 -0.04 2.63 2.69 1gisA1 MET 153 HG3 0.04 0.19 -0.03 -0.04 2.56 2.72 1gisA1 MET 153 HE3 -0.02 0.07 -0.28 -0.04 2.10 1.82 1gisA1 VAL 154 H 0.01 0.45 -0.23 -0.55 8.24 7.91 1gisA1 VAL 154 HA -0.01 0.04 0.41 -0.75 4.13 3.81 1gisA1 VAL 154 HB -0.02 0.11 0.14 -0.04 2.12 2.30 1gisA1 VAL 154 HG13 -0.02 0.00 -0.28 -0.04 0.97 0.63 1gisA1 VAL 154 HG23 -0.04 0.07 -0.02 -0.04 0.95 0.91 1gisA1 LEU 155 H 0.01 0.60 -0.17 -0.55 8.37 8.27 1gisA1 LEU 155 HA 0.03 0.02 0.33 -0.75 4.35 3.98 1gisA1 LEU 155 HB2 -0.03 0.05 0.03 -0.04 1.64 1.64 1gisA1 LEU 155 HB3 0.02 0.07 0.14 -0.04 1.64 1.83 1gisA1 LEU 155 HG 0.05 -0.04 -0.28 -0.04 1.64 1.33 1gisA1 LEU 155 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 1gisA1 LEU 155 HD23 -0.07 -0.00 -0.11 -0.04 0.89 0.67 1gisA1 ILE 156 H 0.07 0.69 -0.10 -0.55 8.25 8.35 1gisA1 ILE 156 HA 0.05 -0.03 0.43 -0.75 4.18 3.87 1gisA1 ILE 156 HB 0.10 0.09 0.17 -0.04 1.89 2.21 1gisA1 ILE 156 HG12 0.03 -0.10 0.09 -0.04 1.49 1.47 1gisA1 ILE 156 HG13 0.10 0.13 0.11 -0.04 1.21 1.51 1gisA1 ILE 156 HG23 -0.09 -0.02 -0.07 -0.04 0.93 0.72 1gisA1 ILE 156 HD13 -0.07 -0.01 -0.02 -0.04 0.88 0.73 1gisA1 GLN 157 H 0.08 0.58 -0.25 -0.55 8.47 8.33 1gisA1 GLN 157 HA 0.08 -0.08 0.38 -0.75 4.36 3.99 1gisA1 GLN 157 HB2 0.02 0.18 0.13 -0.04 2.15 2.44 1gisA1 GLN 157 HB3 0.02 -0.08 -0.01 -0.04 2.02 1.92 1gisA1 GLN 157 HG2 0.07 -0.10 0.01 -0.04 2.40 2.33 1gisA1 GLN 157 HG3 0.13 0.09 0.08 -0.04 2.39 2.65 1gisA1 GLN 157 HE21 -0.14 0.01 -0.06 -0.04 6.97 6.74 1gisA1 GLN 157 HE22 -0.08 -0.07 -0.06 -0.04 7.69 7.44 1gisA1 SER 158 H 0.07 0.60 -0.23 -0.55 8.46 8.34 1gisA1 SER 158 HA 0.15 0.01 0.45 -0.75 4.49 4.34 1gisA1 SER 158 HB2 0.11 0.08 0.01 -0.04 3.95 4.11 1gisA1 SER 158 HB3 0.16 -0.08 0.06 -0.04 3.93 4.03 1gisA1 THR 159 H 0.08 0.23 -0.55 -0.55 8.28 7.49 1gisA1 THR 159 HA 0.08 0.21 0.91 -0.75 4.39 4.83 1gisA1 THR 159 HB 0.10 0.01 -0.03 -0.04 4.32 4.37 1gisA1 THR 159 HG23 0.23 -0.00 -0.21 -0.04 1.22 1.19 1gisA1 SER 160 H 0.02 0.18 0.21 -0.55 8.46 8.32 1gisA1 SER 160 HA -0.09 0.10 0.33 -0.75 4.49 4.08 1gisA1 SER 160 HB2 -0.06 -0.03 0.18 -0.04 3.95 4.00 1gisA1 SER 160 HB3 -0.11 0.04 0.06 -0.04 3.93 3.87 1gisA1 GLU 161 H -0.00 0.40 0.02 -0.55 8.60 8.47 1gisA1 GLU 161 HA -0.10 0.08 0.48 -0.75 4.29 4.00 1gisA1 GLU 161 HB2 0.07 0.19 0.15 -0.04 2.09 2.46 1gisA1 GLU 161 HB3 0.10 -0.08 0.03 -0.04 1.99 2.01 1gisA1 GLU 161 HG2 0.07 0.05 -0.08 -0.04 2.34 2.34 1gisA1 GLU 161 HG3 0.14 -0.05 -0.02 -0.04 2.34 2.38 1gisA1 ALA 162 H 0.03 0.27 -0.34 -0.55 8.40 7.81 1gisA1 ALA 162 HA 0.06 -0.11 0.27 -0.75 4.34 3.81 1gisA1 ALA 162 HB3 0.05 0.04 -0.11 -0.04 1.41 1.35 1gisA1 ALA 163 H -0.11 0.55 -0.30 -0.55 8.40 7.98 1gisA1 ALA 163 HA -0.17 0.04 0.34 -0.75 4.34 3.80 1gisA1 ALA 163 HB3 -0.17 0.02 -0.03 -0.04 1.41 1.20 1gisA1 ARG 164 H -0.23 0.30 -0.30 -0.55 8.46 7.68 1gisA1 ARG 164 HA -0.27 0.08 0.52 -0.75 4.34 3.91 1gisA1 ARG 164 HB2 -0.51 0.04 0.13 -0.04 1.90 1.52 1gisA1 ARG 164 HB3 -1.16 -0.11 0.09 -0.04 1.80 0.58 1gisA1 ARG 164 HG2 -1.31 -0.03 -0.04 -0.04 1.67 0.25 1gisA1 ARG 164 HG3 -0.63 0.17 0.04 -0.04 1.67 1.20 1gisA1 ARG 164 HD2 -0.69 -0.06 -0.07 -0.04 3.22 2.36 1gisA1 ARG 164 HD3 -2.30 -0.11 -0.01 -0.04 3.22 0.76 1gisA1 TYR 165 H 0.03 0.43 -0.30 -0.55 8.29 7.90 1gisA1 TYR 165 HA 0.06 0.27 0.98 -0.75 4.56 5.11 1gisA1 TYR 165 HB2 0.06 0.01 0.07 -0.04 3.06 3.16 1gisA1 TYR 165 HB3 0.13 -0.23 -0.06 -0.04 2.98 2.79 1gisA1 TYR 165 HD2 0.04 0.02 -0.11 -0.04 7.15 7.06 1gisA1 TYR 165 HE2 0.11 0.00 -0.09 -0.04 6.85 6.84 1gisA1 LYS 166 H 0.16 0.79 0.20 -0.55 8.42 9.01 1gisA1 LYS 166 HA 0.06 0.10 0.42 -0.75 4.32 4.15 1gisA1 LYS 166 HB2 0.13 0.00 0.25 -0.04 1.87 2.21 1gisA1 LYS 166 HB3 0.08 -0.07 0.06 -0.04 1.79 1.83 1gisA1 LYS 166 HG2 0.06 0.08 0.05 -0.04 1.46 1.60 1gisA1 LYS 166 HG3 0.07 0.12 -0.02 -0.04 1.46 1.59 1gisA1 LYS 166 HD2 0.02 -0.11 0.04 -0.04 1.69 1.61 1gisA1 LYS 166 HD3 0.01 0.07 -0.01 -0.04 1.68 1.71 1gisA1 LYS 166 HE2 0.04 0.09 -0.01 -0.04 2.99 3.07 1gisA1 LYS 166 HE3 0.04 -0.07 0.02 -0.04 2.99 2.94 1gisA1 PHE 167 H 0.31 0.10 -0.22 -0.55 8.34 7.97 1gisA1 PHE 167 HA 0.04 0.09 0.37 -0.75 4.62 4.36 1gisA1 PHE 167 HB2 0.03 0.04 0.04 -0.04 3.15 3.22 1gisA1 PHE 167 HB3 0.01 -0.02 -0.01 -0.04 3.06 3.00 1gisA1 PHE 167 HD2 -0.01 0.04 -0.12 -0.04 7.28 7.15 1gisA1 PHE 167 HE2 -0.00 -0.05 -0.08 -0.04 7.38 7.21 1gisA1 PHE 167 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.23 1gisA1 ILE 168 H 0.21 0.19 -0.24 -0.55 8.25 7.87 1gisA1 ILE 168 HA -0.07 -0.03 0.40 -0.75 4.18 3.72 1gisA1 ILE 168 HB 0.15 0.26 -0.03 -0.04 1.89 2.22 1gisA1 ILE 168 HG12 0.11 -0.09 -0.04 -0.04 1.49 1.42 1gisA1 ILE 168 HG13 0.14 -0.09 -0.03 -0.04 1.21 1.19 1gisA1 ILE 168 HG23 0.09 -0.02 -0.18 -0.04 0.93 0.78 1gisA1 ILE 168 HD13 0.08 0.04 -0.06 -0.04 0.88 0.90 1gisA1 GLU 169 H 0.07 0.61 -0.07 -0.55 8.60 8.67 1gisA1 GLU 169 HA 0.19 -0.01 0.37 -0.75 4.29 4.09 1gisA1 GLU 169 HB2 -0.03 0.20 0.06 -0.04 2.09 2.28 1gisA1 GLU 169 HB3 0.02 0.08 0.18 -0.04 1.99 2.23 1gisA1 GLU 169 HG2 0.05 -0.07 -0.45 -0.04 2.34 1.84 1gisA1 GLU 169 HG3 -0.13 -0.04 -0.07 -0.04 2.34 2.07 1gisA1 GLN 170 H -0.01 0.67 -0.16 -0.55 8.47 8.42 1gisA1 GLN 170 HA 0.01 0.01 0.39 -0.75 4.36 4.01 1gisA1 GLN 170 HB2 -0.10 0.05 0.14 -0.04 2.15 2.20 1gisA1 GLN 170 HB3 -0.06 -0.08 0.02 -0.04 2.02 1.86 1gisA1 GLN 170 HG2 0.01 -0.07 0.01 -0.04 2.40 2.31 1gisA1 GLN 170 HG3 0.02 0.26 0.12 -0.04 2.39 2.75 1gisA1 GLN 170 HE21 0.04 0.00 -0.02 -0.04 6.97 6.96 1gisA1 GLN 170 HE22 0.03 0.00 -0.01 -0.04 7.69 7.67 1gisA1 GLN 171 H -0.30 0.58 -0.08 -0.55 8.47 8.13 1gisA1 GLN 171 HA -0.36 0.02 0.43 -0.75 4.36 3.70 1gisA1 GLN 171 HB2 -0.27 0.06 0.10 -0.04 2.15 1.99 1gisA1 GLN 171 HB3 -0.53 -0.06 -0.01 -0.04 2.02 1.38 1gisA1 GLN 171 HG2 -1.11 0.19 0.07 -0.04 2.40 1.50 1gisA1 GLN 171 HG3 -0.89 -0.13 -0.02 -0.04 2.39 1.31 1gisA1 GLN 171 HE21 -0.12 -0.00 -0.04 -0.04 6.97 6.77 1gisA1 GLN 171 HE22 -0.37 0.02 -0.04 -0.04 7.69 7.26 1gisA1 ILE 172 H -0.02 0.61 -0.13 -0.55 8.25 8.16 1gisA1 ILE 172 HA 0.18 -0.01 0.48 -0.75 4.18 4.08 1gisA1 ILE 172 HB 0.05 0.17 0.12 -0.04 1.89 2.19 1gisA1 ILE 172 HG12 0.18 -0.14 -0.02 -0.04 1.49 1.47 1gisA1 ILE 172 HG13 0.15 0.07 0.02 -0.04 1.21 1.41 1gisA1 ILE 172 HG23 -0.25 -0.05 -0.12 -0.04 0.93 0.46 1gisA1 ILE 172 HD13 0.09 -0.01 -0.14 -0.04 0.88 0.78 1gisA1 GLY 173 H -0.02 0.62 -0.09 -0.55 8.43 8.40 1gisA1 GLY 173 HA2 -0.32 -0.00 0.29 -0.51 4.01 3.47 1gisA1 GLY 173 HA3 0.10 0.09 0.31 -0.51 4.01 4.00 1gisA1 LYS 174 H -0.11 0.42 -0.34 -0.55 8.42 7.83 1gisA1 LYS 174 HA -0.04 0.02 0.63 -0.75 4.32 4.18 1gisA1 LYS 174 HB2 -0.08 -0.09 0.12 -0.04 1.87 1.78 1gisA1 LYS 174 HB3 -0.07 0.01 0.10 -0.04 1.79 1.78 1gisA1 LYS 174 HG2 -0.21 0.26 0.18 -0.04 1.46 1.66 1gisA1 LYS 174 HG3 -0.24 -0.01 -0.07 -0.04 1.46 1.10 1gisA1 LYS 174 HD2 -0.12 -0.07 -0.01 -0.04 1.69 1.46 1gisA1 LYS 174 HD3 -0.14 0.00 -0.07 -0.04 1.68 1.43 1gisA1 LYS 174 HE2 -0.31 -0.05 -0.01 -0.04 2.99 2.58 1gisA1 LYS 174 HE3 -0.32 0.02 -0.02 -0.04 2.99 2.64 1gisA1 ARG 175 H -0.11 0.41 -0.41 -0.55 8.46 7.80 1gisA1 ARG 175 HA -0.04 0.03 0.72 -0.75 4.34 4.30 1gisA1 ARG 175 HB2 0.02 0.11 0.29 -0.04 1.90 2.28 1gisA1 ARG 175 HB3 0.06 0.25 0.24 -0.04 1.80 2.31 1gisA1 ARG 175 HG2 0.19 -0.06 -0.24 -0.04 1.67 1.52 1gisA1 ARG 175 HG3 -0.02 -0.06 -0.17 -0.04 1.67 1.38 1gisA1 ARG 175 HD2 -0.25 -0.11 -0.25 -0.04 3.22 2.57 1gisA1 ARG 175 HD3 -0.62 0.26 0.01 -0.04 3.22 2.83 1gisA1 VAL 176 H -0.00 0.27 0.08 -0.55 8.24 8.04 1gisA1 VAL 176 HA 0.04 0.13 0.67 -0.75 4.13 4.22 1gisA1 VAL 176 HB 0.01 -0.04 0.15 -0.04 2.12 2.21 1gisA1 VAL 176 HG13 0.04 0.01 -0.07 -0.04 0.97 0.91 1gisA1 VAL 176 HG23 0.03 0.01 -0.04 -0.04 0.95 0.91 1gisA1 ASP 177 H 0.01 0.05 0.12 -0.55 8.40 8.04 1gisA1 ASP 177 HA 0.03 0.25 0.92 -0.75 4.63 5.08 1gisA1 ASP 177 HB2 -0.00 -0.01 0.08 -0.04 2.71 2.73 1gisA1 ASP 177 HB3 -0.01 0.02 0.19 -0.04 2.70 2.85 1gisA1 LYS 178 H 0.03 0.10 -0.12 -0.55 8.42 7.88 1gisA1 LYS 178 HA 0.03 0.19 0.77 -0.75 4.32 4.56 1gisA1 LYS 178 HB2 0.02 -0.06 0.01 -0.04 1.87 1.80 1gisA1 LYS 178 HB3 0.03 0.10 0.13 -0.04 1.79 2.01 1gisA1 LYS 178 HG2 0.01 0.11 -0.01 -0.04 1.46 1.53 1gisA1 LYS 178 HG3 0.01 -0.13 -0.34 -0.04 1.46 0.96 1gisA1 LYS 178 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1gisA1 LYS 178 HD3 0.01 0.04 0.02 -0.04 1.68 1.70 1gisA1 LYS 178 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 1gisA1 LYS 178 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.89 1gisA1 THR 179 H 0.05 0.20 0.18 -0.55 8.28 8.17 1gisA1 THR 179 HA 0.14 0.26 0.93 -0.75 4.39 4.97 1gisA1 THR 179 HB 0.00 0.04 0.05 -0.04 4.32 4.38 1gisA1 THR 179 HG23 0.03 -0.01 -0.30 -0.04 1.22 0.89 1gisA1 PHE 180 H 0.06 0.58 0.33 -0.55 8.34 8.76 1gisA1 PHE 180 HA -0.02 0.14 0.76 -0.75 4.62 4.74 1gisA1 PHE 180 HB2 -0.02 0.01 0.05 -0.04 3.15 3.15 1gisA1 PHE 180 HB3 -0.03 0.01 -0.30 -0.04 3.06 2.70 1gisA1 PHE 180 HD2 -0.04 0.11 -0.21 -0.04 7.28 7.10 1gisA1 PHE 180 HE2 -0.06 -0.11 -0.21 -0.04 7.38 6.96 1gisA1 PHE 180 HZ -0.09 -0.05 -0.25 -0.04 7.32 6.90 1gisA1 LEU 181 H 0.06 0.15 0.13 -0.55 8.37 8.16 1gisA1 LEU 181 HA -0.25 0.24 0.67 -0.75 4.35 4.26 1gisA1 LEU 181 HB2 -0.01 -0.13 0.13 -0.04 1.64 1.59 1gisA1 LEU 181 HB3 -0.05 0.14 -0.01 -0.04 1.64 1.68 1gisA1 LEU 181 HG -0.06 0.45 0.14 -0.04 1.64 2.12 1gisA1 LEU 181 HD13 -0.09 0.00 -0.38 -0.04 0.93 0.43 1gisA1 LEU 181 HD23 -0.02 -0.04 -0.01 -0.04 0.89 0.78 1gisA1 PRO 182 HA 0.10 -0.02 0.45 -0.51 4.44 4.46 1gisA1 PRO 182 HB2 -0.04 -0.06 -0.05 -0.04 2.28 2.09 1gisA1 PRO 182 HB3 -0.17 0.02 0.03 -0.04 2.02 1.87 1gisA1 PRO 182 HG2 -0.11 -0.10 -0.08 -0.04 2.03 1.69 1gisA1 PRO 182 HG3 -0.17 0.07 -0.02 -0.04 2.03 1.88 1gisA1 PRO 182 HD2 -0.19 0.19 0.17 -0.04 3.68 3.81 1gisA1 PRO 182 HD3 -0.39 0.22 0.20 -0.04 3.65 3.64 1gisA1 SER 183 H 0.17 0.05 0.16 -0.55 8.46 8.30 1gisA1 SER 183 HA 0.05 0.24 0.51 -0.75 4.49 4.54 1gisA1 SER 183 HB2 0.07 -0.02 0.17 -0.04 3.95 4.13 1gisA1 SER 183 HB3 0.13 0.16 0.14 -0.04 3.93 4.32 1gisA1 LEU 184 H 0.02 0.24 0.15 -0.55 8.37 8.24 1gisA1 LEU 184 HA -0.01 0.08 0.40 -0.75 4.35 4.08 1gisA1 LEU 184 HB2 0.00 0.02 0.10 -0.04 1.64 1.72 1gisA1 LEU 184 HB3 -0.01 0.02 0.01 -0.04 1.64 1.62 1gisA1 LEU 184 HG 0.00 0.01 0.07 -0.04 1.64 1.68 1gisA1 LEU 184 HD13 -0.00 0.02 0.02 -0.04 0.93 0.93 1gisA1 LEU 184 HD23 -0.01 0.00 0.00 -0.04 0.89 0.84 1gisA1 ALA 185 H 0.03 0.09 -0.26 -0.55 8.40 7.71 1gisA1 ALA 185 HA -0.05 0.20 0.43 -0.75 4.34 4.17 1gisA1 ALA 185 HB3 -0.08 0.01 -0.05 -0.04 1.41 1.26 1gisA1 ILE 186 H 0.12 0.12 -0.31 -0.55 8.25 7.63 1gisA1 ILE 186 HA 0.09 0.05 0.44 -0.75 4.18 4.00 1gisA1 ILE 186 HB 0.08 0.11 0.04 -0.04 1.89 2.08 1gisA1 ILE 186 HG12 0.27 0.01 -0.06 -0.04 1.49 1.66 1gisA1 ILE 186 HG13 0.34 -0.10 -0.00 -0.04 1.21 1.41 1gisA1 ILE 186 HG23 0.03 0.02 -0.16 -0.04 0.93 0.77 1gisA1 ILE 186 HD13 0.16 0.01 -0.01 -0.04 0.88 0.99 1gisA1 ILE 187 H -0.00 0.44 -0.15 -0.55 8.25 7.98 1gisA1 ILE 187 HA -0.07 0.02 0.31 -0.75 4.18 3.68 1gisA1 ILE 187 HB -0.03 0.10 0.14 -0.04 1.89 2.06 1gisA1 ILE 187 HG12 -0.04 0.20 -0.08 -0.04 1.49 1.53 1gisA1 ILE 187 HG13 -0.05 -0.03 -0.07 -0.04 1.21 1.02 1gisA1 ILE 187 HG23 -0.05 -0.01 -0.13 -0.04 0.93 0.70 1gisA1 ILE 187 HD13 -0.12 -0.02 -0.09 -0.04 0.88 0.62 1gisA1 SER 188 H -0.02 0.61 -0.24 -0.55 8.46 8.26 1gisA1 SER 188 HA 0.00 0.03 0.43 -0.75 4.49 4.20 1gisA1 SER 188 HB2 -0.02 0.07 0.13 -0.04 3.95 4.08 1gisA1 SER 188 HB3 -0.04 0.13 0.21 -0.04 3.93 4.19 1gisA1 LEU 189 H -0.09 0.54 -0.05 -0.55 8.37 8.22 1gisA1 LEU 189 HA -0.14 -0.00 0.45 -0.75 4.35 3.90 1gisA1 LEU 189 HB2 -0.35 0.09 0.15 -0.04 1.64 1.50 1gisA1 LEU 189 HB3 -1.55 -0.00 -0.01 -0.04 1.64 0.04 1gisA1 LEU 189 HG -0.21 0.19 0.12 -0.04 1.64 1.70 1gisA1 LEU 189 HD13 -0.19 -0.04 -0.07 -0.04 0.93 0.59 1gisA1 LEU 189 HD23 -0.29 -0.02 -0.01 -0.04 0.89 0.53 1gisA1 GLU 190 H -0.02 0.57 -0.17 -0.55 8.60 8.43 1gisA1 GLU 190 HA 0.22 0.04 0.40 -0.75 4.29 4.19 1gisA1 GLU 190 HB2 0.02 0.11 0.15 -0.04 2.09 2.33 1gisA1 GLU 190 HB3 0.20 -0.06 0.05 -0.04 1.99 2.13 1gisA1 GLU 190 HG2 0.09 -0.03 0.02 -0.04 2.34 2.38 1gisA1 GLU 190 HG3 0.01 0.27 0.06 -0.04 2.34 2.63 1gisA1 ASN 191 H 0.07 0.53 -0.09 -0.55 8.53 8.49 1gisA1 ASN 191 HA 0.15 -0.02 0.34 -0.75 4.76 4.48 1gisA1 ASN 191 HB2 0.05 0.09 0.16 -0.04 2.88 3.15 1gisA1 ASN 191 HB3 0.07 -0.06 0.05 -0.04 2.79 2.81 1gisA1 ASN 191 HD21 -0.00 -0.08 -0.06 -0.04 7.03 6.85 1gisA1 ASN 191 HD22 0.02 -0.01 -0.05 -0.04 7.74 7.66 1gisA1 SER 192 H 0.15 0.47 -0.33 -0.55 8.46 8.21 1gisA1 SER 192 HA 0.12 0.09 0.82 -0.75 4.49 4.77 1gisA1 SER 192 HB2 0.13 0.08 0.07 -0.04 3.95 4.19 1gisA1 SER 192 HB3 0.11 -0.15 0.12 -0.04 3.93 3.97 1gisA1 TRP 193 H 0.44 0.42 -0.18 -0.55 7.97 8.10 1gisA1 TRP 193 HA 0.20 0.03 0.36 -0.75 4.62 4.46 1gisA1 TRP 193 HB2 0.27 0.12 0.16 -0.04 3.23 3.75 1gisA1 TRP 193 HB3 0.13 -0.02 0.12 -0.04 3.23 3.42 1gisA1 TRP 193 HD1 -0.26 -0.04 0.11 -0.04 7.22 6.98 1gisA1 TRP 193 HE1 -0.19 0.51 0.13 -0.04 10.20 10.61 1gisA1 TRP 193 HE3 0.10 -0.05 -0.03 -0.04 7.59 7.57 1gisA1 TRP 193 HZ2 -0.05 0.03 -0.39 -0.04 7.44 6.99 1gisA1 TRP 193 HZ3 0.08 0.03 0.03 -0.04 7.13 7.23 1gisA1 TRP 193 HH2 -0.01 0.02 -0.14 -0.04 7.19 7.01 1gisA1 SER 194 H 0.19 0.18 -0.11 -0.55 8.46 8.17 1gisA1 SER 194 HA -0.42 0.10 0.48 -0.75 4.49 3.89 1gisA1 SER 194 HB2 0.04 0.04 0.12 -0.04 3.95 4.11 1gisA1 SER 194 HB3 0.02 -0.01 0.12 -0.04 3.93 4.01 1gisA1 ALA 195 H 0.00 0.14 -0.14 -0.55 8.40 7.86 1gisA1 ALA 195 HA -0.09 0.05 0.40 -0.75 4.34 3.95 1gisA1 ALA 195 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 1gisA1 LEU 196 H -0.01 0.67 -0.08 -0.55 8.37 8.41 1gisA1 LEU 196 HA -0.16 -0.02 0.41 -0.75 4.35 3.82 1gisA1 LEU 196 HB2 0.10 0.14 0.12 -0.04 1.64 1.96 1gisA1 LEU 196 HB3 0.06 -0.01 -0.05 -0.04 1.64 1.61 1gisA1 LEU 196 HG 0.11 0.04 0.01 -0.04 1.64 1.76 1gisA1 LEU 196 HD13 0.27 -0.01 -0.09 -0.04 0.93 1.06 1gisA1 LEU 196 HD23 0.16 -0.02 -0.05 -0.04 0.89 0.94 1gisA1 SER 197 H -0.29 0.63 -0.07 -0.55 8.46 8.18 1gisA1 SER 197 HA -0.21 0.01 0.44 -0.75 4.49 3.98 1gisA1 SER 197 HB2 -0.53 0.11 0.25 -0.04 3.95 3.75 1gisA1 SER 197 HB3 -0.42 0.24 0.12 -0.04 3.93 3.83 1gisA1 LYS 198 H -0.23 0.55 -0.21 -0.55 8.42 7.98 1gisA1 LYS 198 HA -0.16 0.01 0.41 -0.75 4.32 3.83 1gisA1 LYS 198 HB2 -0.15 0.06 0.11 -0.04 1.87 1.85 1gisA1 LYS 198 HB3 -0.15 0.10 0.19 -0.04 1.79 1.89 1gisA1 LYS 198 HG2 -0.11 -0.05 -0.20 -0.04 1.46 1.06 1gisA1 LYS 198 HG3 -0.10 -0.03 0.05 -0.04 1.46 1.33 1gisA1 LYS 198 HD2 -0.08 0.00 -0.01 -0.04 1.69 1.57 1gisA1 LYS 198 HD3 -0.08 0.00 -0.01 -0.04 1.68 1.55 1gisA1 LYS 198 HE2 -0.06 -0.02 -0.04 -0.04 2.99 2.83 1gisA1 LYS 198 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.88 1gisA1 GLN 199 H -0.31 0.62 -0.01 -0.55 8.47 8.21 1gisA1 GLN 199 HA -0.28 -0.04 0.50 -0.75 4.36 3.78 1gisA1 GLN 199 HB2 -1.09 0.09 0.11 -0.04 2.15 1.22 1gisA1 GLN 199 HB3 -1.73 -0.10 0.02 -0.04 2.02 0.17 1gisA1 GLN 199 HG2 -0.28 0.16 0.08 -0.04 2.40 2.32 1gisA1 GLN 199 HG3 -0.31 0.21 0.02 -0.04 2.39 2.26 1gisA1 GLN 199 HE21 -0.06 -0.02 0.00 -0.04 6.97 6.85 1gisA1 GLN 199 HE22 -0.10 0.07 -0.00 -0.04 7.69 7.62 1gisA1 ILE 200 H -0.30 0.67 -0.20 -0.55 8.25 7.87 1gisA1 ILE 200 HA -0.00 -0.03 0.35 -0.75 4.18 3.74 1gisA1 ILE 200 HB -0.05 0.14 0.10 -0.04 1.89 2.03 1gisA1 ILE 200 HG12 0.08 -0.10 -0.06 -0.04 1.49 1.37 1gisA1 ILE 200 HG13 -0.15 0.07 0.01 -0.04 1.21 1.10 1gisA1 ILE 200 HG23 0.16 -0.01 -0.15 -0.04 0.93 0.89 1gisA1 ILE 200 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.75 1gisA1 GLN 201 H -0.09 0.50 -0.21 -0.55 8.47 8.12 1gisA1 GLN 201 HA 0.02 0.03 0.45 -0.75 4.36 4.10 1gisA1 GLN 201 HB2 -0.08 0.16 0.19 -0.04 2.15 2.38 1gisA1 GLN 201 HB3 -0.04 -0.07 0.01 -0.04 2.02 1.88 1gisA1 GLN 201 HG2 -0.04 -0.05 0.01 -0.04 2.40 2.27 1gisA1 GLN 201 HG3 -0.06 0.06 0.02 -0.04 2.39 2.37 1gisA1 GLN 201 HE21 -0.16 0.21 -0.01 -0.04 6.97 6.96 1gisA1 GLN 201 HE22 -0.15 0.40 -0.09 -0.04 7.69 7.80 1gisA1 ILE 202 H -0.07 0.47 -0.13 -0.55 8.25 7.98 1gisA1 ILE 202 HA -0.01 0.02 0.40 -0.75 4.18 3.84 1gisA1 ILE 202 HB -0.06 0.03 0.20 -0.04 1.89 2.02 1gisA1 ILE 202 HG12 -0.03 -0.02 0.04 -0.04 1.49 1.44 1gisA1 ILE 202 HG13 -0.06 0.06 0.07 -0.04 1.21 1.24 1gisA1 ILE 202 HG23 0.01 0.00 -0.12 -0.04 0.93 0.79 1gisA1 ILE 202 HD13 -0.06 -0.03 -0.03 -0.04 0.88 0.72 1gisA1 ALA 203 H 0.04 0.56 -0.31 -0.55 8.40 8.15 1gisA1 ALA 203 HA 0.12 0.27 0.23 -0.75 4.34 4.20 1gisA1 ALA 203 HB3 0.21 -0.02 -0.23 -0.04 1.41 1.33 1gisA1 SER 204 H 0.15 0.48 -0.39 -0.55 8.46 8.16 1gisA1 SER 204 HA 0.18 -0.04 0.36 -0.75 4.49 4.23 1gisA1 SER 204 HB2 -0.10 -0.08 0.14 -0.04 3.95 3.87 1gisA1 SER 204 HB3 0.06 0.05 0.13 -0.04 3.93 4.12 1gisA1 THR 205 H 0.05 0.49 -0.56 -0.55 8.28 7.71 1gisA1 THR 205 HA 0.02 0.13 0.86 -0.75 4.39 4.64 1gisA1 THR 205 HB 0.00 -0.07 0.16 -0.04 4.32 4.38 1gisA1 THR 205 HG23 -0.00 0.04 -0.04 -0.04 1.22 1.18 1gisA1 ASN 206 H 0.07 0.47 -0.25 -0.55 8.53 8.27 1gisA1 ASN 206 HA 0.03 0.12 0.77 -0.75 4.76 4.92 1gisA1 ASN 206 HB2 0.03 0.02 -0.21 -0.04 2.88 2.68 1gisA1 ASN 206 HB3 0.06 0.12 0.03 -0.04 2.79 2.96 1gisA1 ASN 206 HD21 0.05 -0.04 -0.16 -0.04 7.03 6.83 1gisA1 ASN 206 HD22 0.07 0.18 -0.19 -0.04 7.74 7.76 1gisA1 ASN 207 H 0.05 0.18 -0.04 -0.55 8.53 8.17 1gisA1 ASN 207 HA 0.05 0.03 0.33 -0.75 4.76 4.42 1gisA1 ASN 207 HB2 0.03 0.13 0.07 -0.04 2.88 3.07 1gisA1 ASN 207 HB3 0.03 -0.03 0.18 -0.04 2.79 2.92 1gisA1 ASN 207 HD21 0.02 0.01 -0.02 -0.04 7.03 6.99 1gisA1 ASN 207 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 1gisA1 GLY 208 H 0.12 0.57 -0.13 -0.55 8.43 8.44 1gisA1 GLY 208 HA2 0.10 -0.03 0.22 -0.51 4.01 3.79 1gisA1 GLY 208 HA3 0.04 0.05 0.49 -0.51 4.01 4.08 1gisA1 GLN 209 H 0.06 0.50 -0.33 -0.55 8.47 8.16 1gisA1 GLN 209 HA -0.02 0.03 1.00 -0.75 4.36 4.61 1gisA1 GLN 209 HB2 0.04 0.13 0.11 -0.04 2.15 2.38 1gisA1 GLN 209 HB3 0.02 0.11 0.05 -0.04 2.02 2.16 1gisA1 GLN 209 HG2 -0.03 -0.09 -0.04 -0.04 2.40 2.19 1gisA1 GLN 209 HG3 0.00 0.09 -0.05 -0.04 2.39 2.39 1gisA1 GLN 209 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.87 1gisA1 GLN 209 HE22 -0.04 -0.04 -0.01 -0.04 7.69 7.56 1gisA1 PHE 210 H 0.05 0.62 0.30 -0.55 8.34 8.75 1gisA1 PHE 210 HA -0.01 0.07 0.44 -0.75 4.62 4.37 1gisA1 PHE 210 HB2 -0.01 0.03 -0.10 -0.04 3.15 3.03 1gisA1 PHE 210 HB3 -0.01 0.04 -0.02 -0.04 3.06 3.03 1gisA1 PHE 210 HD2 -0.02 0.08 -0.19 -0.04 7.28 7.11 1gisA1 PHE 210 HE2 -0.04 -0.02 -0.25 -0.04 7.38 7.01 1gisA1 PHE 210 HZ -0.03 -0.02 -0.18 -0.04 7.32 7.05 1gisA1 GLU 211 H 0.06 0.06 0.16 -0.55 8.60 8.34 1gisA1 GLU 211 HA 0.05 0.15 0.57 -0.75 4.29 4.31 1gisA1 GLU 211 HB2 0.02 0.04 0.07 -0.04 2.09 2.17 1gisA1 GLU 211 HB3 0.00 -0.05 0.10 -0.04 1.99 2.00 1gisA1 GLU 211 HG2 0.01 -0.01 -0.14 -0.04 2.34 2.16 1gisA1 GLU 211 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 1gisA1 SER 212 H 0.06 0.07 0.09 -0.55 8.46 8.13 1gisA1 SER 212 HA 0.05 0.21 0.78 -0.75 4.49 4.78 1gisA1 SER 212 HB2 0.00 -0.07 0.04 -0.04 3.95 3.88 1gisA1 SER 212 HB3 0.03 0.08 0.04 -0.04 3.93 4.03 1gisA1 PRO 213 HA 0.24 0.23 0.54 -0.51 4.44 4.94 1gisA1 PRO 213 HB2 0.05 -0.06 -0.14 -0.04 2.28 2.10 1gisA1 PRO 213 HB3 0.04 0.02 -0.08 -0.04 2.02 1.96 1gisA1 PRO 213 HG2 0.03 0.01 -0.00 -0.04 2.03 2.03 1gisA1 PRO 213 HG3 0.04 0.07 -0.03 -0.04 2.03 2.07 1gisA1 PRO 213 HD2 0.04 0.07 0.14 -0.04 3.68 3.89 1gisA1 PRO 213 HD3 0.05 0.19 0.18 -0.04 3.65 4.02 1gisA1 VAL 214 H 0.19 0.52 0.32 -0.55 8.24 8.72 1gisA1 VAL 214 HA 0.07 0.17 0.86 -0.75 4.13 4.48 1gisA1 VAL 214 HB 0.22 -0.08 0.10 -0.04 2.12 2.31 1gisA1 VAL 214 HG13 0.08 -0.00 -0.14 -0.04 0.97 0.87 1gisA1 VAL 214 HG23 0.03 0.03 -0.22 -0.04 0.95 0.75 1gisA1 VAL 215 H 0.04 0.19 0.11 -0.55 8.24 8.04 1gisA1 VAL 215 HA 0.03 0.26 1.07 -0.75 4.13 4.74 1gisA1 VAL 215 HB 0.02 -0.01 0.11 -0.04 2.12 2.20 1gisA1 VAL 215 HG13 0.01 0.00 -0.18 -0.04 0.97 0.77 1gisA1 VAL 215 HG23 0.02 0.00 -0.12 -0.04 0.95 0.81 1gisA1 LEU 216 H 0.01 0.58 0.37 -0.55 8.37 8.78 1gisA1 LEU 216 HA 0.01 0.21 0.85 -0.75 4.35 4.66 1gisA1 LEU 216 HB2 -0.01 -0.04 -0.01 -0.04 1.64 1.55 1gisA1 LEU 216 HB3 -0.03 -0.01 0.02 -0.04 1.64 1.59 1gisA1 LEU 216 HG 0.05 0.01 -0.27 -0.04 1.64 1.39 1gisA1 LEU 216 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.83 1gisA1 LEU 216 HD23 0.04 0.05 -0.16 -0.04 0.89 0.78 1gisA1 ILE 217 H -0.03 0.19 0.12 -0.55 8.25 7.99 1gisA1 ILE 217 HA -0.02 0.33 0.91 -0.75 4.18 4.65 1gisA1 ILE 217 HB -0.02 -0.02 -0.13 -0.04 1.89 1.67 1gisA1 ILE 217 HG12 -0.01 -0.04 -0.21 -0.04 1.49 1.20 1gisA1 ILE 217 HG13 -0.01 0.00 -0.14 -0.04 1.21 1.03 1gisA1 ILE 217 HG23 -0.02 0.04 -0.28 -0.04 0.93 0.63 1gisA1 ILE 217 HD13 -0.01 0.06 -0.29 -0.04 0.88 0.60 1gisA1 ASN 218 H -0.03 0.56 0.14 -0.55 8.53 8.65 1gisA1 ASN 218 HA -0.09 0.21 0.59 -0.75 4.76 4.71 1gisA1 ASN 218 HB2 -0.06 -0.07 0.18 -0.04 2.88 2.89 1gisA1 ASN 218 HB3 -0.05 0.09 0.02 -0.04 2.79 2.82 1gisA1 ASN 218 HD21 -0.02 0.06 -0.06 -0.04 7.03 6.97 1gisA1 ASN 218 HD22 -0.03 0.07 -0.04 -0.04 7.74 7.70 1gisA1 ALA 219 H -0.07 0.20 0.15 -0.55 8.40 8.14 1gisA1 ALA 219 HA -0.03 0.08 0.39 -0.75 4.34 4.04 1gisA1 ALA 219 HB3 -0.03 0.04 0.10 -0.04 1.41 1.49 1gisA1 GLN 220 H -0.02 -0.02 -0.34 -0.55 8.47 7.54 1gisA1 GLN 220 HA -0.00 0.26 0.68 -0.75 4.36 4.54 1gisA1 GLN 220 HB2 -0.01 -0.07 0.03 -0.04 2.15 2.05 1gisA1 GLN 220 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 1gisA1 GLN 220 HG2 -0.01 0.06 -0.01 -0.04 2.40 2.40 1gisA1 GLN 220 HG3 -0.00 0.09 -0.10 -0.04 2.39 2.34 1gisA1 GLN 220 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.89 1gisA1 GLN 220 HE22 -0.00 0.09 -0.10 -0.04 7.69 7.64 1gisA1 ASN 221 H -0.01 0.40 -0.49 -0.55 8.53 7.89 1gisA1 ASN 221 HA -0.01 0.00 0.20 -0.75 4.76 4.19 1gisA1 ASN 221 HB2 -0.00 0.25 0.05 -0.04 2.88 3.14 1gisA1 ASN 221 HB3 -0.00 -0.03 0.18 -0.04 2.79 2.90 1gisA1 ASN 221 HD21 0.01 -0.00 -0.06 -0.04 7.03 6.94 1gisA1 ASN 221 HD22 0.00 0.08 -0.16 -0.04 7.74 7.63 1gisA1 GLN 222 H -0.02 -0.13 -0.36 -0.55 8.47 7.42 1gisA1 GLN 222 HA -0.01 0.22 0.73 -0.75 4.36 4.55 1gisA1 GLN 222 HB2 -0.02 -0.12 -0.10 -0.04 2.15 1.87 1gisA1 GLN 222 HB3 -0.01 0.11 -0.00 -0.04 2.02 2.07 1gisA1 GLN 222 HG2 -0.01 0.11 -0.11 -0.04 2.40 2.35 1gisA1 GLN 222 HG3 -0.01 -0.08 -0.31 -0.04 2.39 1.95 1gisA1 GLN 222 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.90 1gisA1 GLN 222 HE22 -0.01 0.05 -0.02 -0.04 7.69 7.67 1gisA1 ARG 223 H -0.01 0.17 0.13 -0.55 8.46 8.20 1gisA1 ARG 223 HA -0.01 0.23 0.64 -0.75 4.34 4.45 1gisA1 ARG 223 HB2 -0.00 -0.02 0.13 -0.04 1.90 1.97 1gisA1 ARG 223 HB3 -0.00 0.02 -0.04 -0.04 1.80 1.74 1gisA1 ARG 223 HG2 -0.00 0.03 -0.07 -0.04 1.67 1.59 1gisA1 ARG 223 HG3 -0.00 -0.02 -0.00 -0.04 1.67 1.61 1gisA1 ARG 223 HD2 0.00 -0.00 0.00 -0.04 3.22 3.18 1gisA1 ARG 223 HD3 0.00 0.01 -0.04 -0.04 3.22 3.15 1gisA1 VAL 224 H -0.01 0.72 0.36 -0.55 8.24 8.75 1gisA1 VAL 224 HA -0.01 0.19 0.89 -0.75 4.13 4.44 1gisA1 VAL 224 HB -0.02 0.02 -0.04 -0.04 2.12 2.04 1gisA1 VAL 224 HG13 -0.02 0.01 -0.22 -0.04 0.97 0.70 1gisA1 VAL 224 HG23 -0.02 0.00 -0.08 -0.04 0.95 0.81 1gisA1 THR 225 H -0.01 0.20 0.09 -0.55 8.28 8.00 1gisA1 THR 225 HA 0.01 0.20 0.86 -0.75 4.39 4.71 1gisA1 THR 225 HB -0.01 -0.01 0.13 -0.04 4.32 4.39 1gisA1 THR 225 HG23 0.01 0.01 -0.21 -0.04 1.22 0.98 1gisA1 ILE 226 H 0.03 0.78 0.37 -0.55 8.25 8.87 1gisA1 ILE 226 HA -0.09 0.01 0.67 -0.75 4.18 4.02 1gisA1 ILE 226 HB 0.14 0.05 0.20 -0.04 1.89 2.25 1gisA1 ILE 226 HG12 0.03 0.16 0.06 -0.04 1.49 1.70 1gisA1 ILE 226 HG13 0.05 -0.03 -0.02 -0.04 1.21 1.17 1gisA1 ILE 226 HG23 -0.11 -0.02 -0.04 -0.04 0.93 0.72 1gisA1 ILE 226 HD13 -0.03 -0.03 -0.16 -0.04 0.88 0.62 1gisA1 THR 227 H -0.28 0.06 0.24 -0.55 8.28 7.75 1gisA1 THR 227 HA -0.31 0.25 1.03 -0.75 4.39 4.61 1gisA1 THR 227 HB -0.12 0.07 0.08 -0.04 4.32 4.32 1gisA1 THR 227 HG23 -0.06 0.04 -0.26 -0.04 1.22 0.89 1gisA1 ASN 228 H -0.71 0.09 0.23 -0.55 8.53 7.59 1gisA1 ASN 228 HA -0.62 0.21 0.73 -0.75 4.76 4.33 1gisA1 ASN 228 HB2 -0.17 0.20 0.22 -0.04 2.88 3.09 1gisA1 ASN 228 HB3 -0.21 0.14 -0.14 -0.04 2.79 2.54 1gisA1 ASN 228 HD21 -0.13 0.02 -0.05 -0.04 7.03 6.83 1gisA1 ASN 228 HD22 -0.15 0.10 -0.16 -0.04 7.74 7.48 1gisA1 VAL 229 H -0.17 0.66 0.28 -0.55 8.24 8.46 1gisA1 VAL 229 HA -0.13 0.08 0.48 -0.75 4.13 3.81 1gisA1 VAL 229 HB -0.69 0.05 0.12 -0.04 2.12 1.56 1gisA1 VAL 229 HG13 -0.37 0.04 -0.02 -0.04 0.97 0.58 1gisA1 VAL 229 HG23 -0.26 0.04 0.01 -0.04 0.95 0.70 1gisA1 ASP 230 H -0.14 0.05 -0.33 -0.55 8.40 7.42 1gisA1 ASP 230 HA -0.06 0.27 0.79 -0.75 4.63 4.87 1gisA1 ASP 230 HB2 -0.08 -0.04 0.02 -0.04 2.71 2.58 1gisA1 ASP 230 HB3 -0.05 -0.00 0.09 -0.04 2.70 2.70 1gisA1 ALA 231 H -0.13 0.27 -0.20 -0.55 8.40 7.80 1gisA1 ALA 231 HA -0.06 0.07 0.49 -0.75 4.34 4.08 1gisA1 ALA 231 HB3 -0.09 -0.01 0.13 -0.04 1.41 1.40 1gisA1 GLY 232 H -0.03 0.15 0.17 -0.55 8.43 8.17 1gisA1 GLY 232 HA2 -0.00 0.16 0.33 -0.51 4.01 3.98 1gisA1 GLY 232 HA3 -0.01 0.06 0.30 -0.51 4.01 3.85 1gisA1 VAL 233 H 0.01 0.04 -0.24 -0.55 8.24 7.50 1gisA1 VAL 233 HA 0.06 0.06 0.42 -0.75 4.13 3.92 1gisA1 VAL 233 HB 0.02 -0.04 0.04 -0.04 2.12 2.11 1gisA1 VAL 233 HG13 0.09 0.01 -0.09 -0.04 0.97 0.94 1gisA1 VAL 233 HG23 0.16 0.02 -0.01 -0.04 0.95 1.08 1gisA1 VAL 234 H 0.04 0.23 -0.32 -0.55 8.24 7.64 1gisA1 VAL 234 HA 0.09 0.11 0.55 -0.75 4.13 4.12 1gisA1 VAL 234 HB -0.02 0.17 0.09 -0.04 2.12 2.31 1gisA1 VAL 234 HG13 -0.05 0.00 -0.04 -0.04 0.97 0.84 1gisA1 VAL 234 HG23 0.14 -0.05 -0.06 -0.04 0.95 0.94 1gisA1 THR 235 H 0.01 0.33 -0.03 -0.55 8.28 8.04 1gisA1 THR 235 HA 0.03 0.15 0.41 -0.75 4.39 4.23 1gisA1 THR 235 HB 0.02 -0.02 0.01 -0.04 4.32 4.28 1gisA1 THR 235 HG23 -0.01 0.02 0.00 -0.04 1.22 1.18 1gisA1 SER 236 H 0.05 0.37 -0.19 -0.55 8.46 8.14 1gisA1 SER 236 HA 0.05 0.32 0.96 -0.75 4.49 5.07 1gisA1 SER 236 HB2 0.05 -0.04 0.12 -0.04 3.95 4.04 1gisA1 SER 236 HB3 0.03 -0.01 -0.21 -0.04 3.93 3.70 1gisA1 ASN 237 H 0.10 0.27 -0.12 -0.55 8.53 8.23 1gisA1 ASN 237 HA 0.14 0.09 1.04 -0.75 4.76 5.28 1gisA1 ASN 237 HB2 0.09 -0.02 -0.15 -0.04 2.88 2.76 1gisA1 ASN 237 HB3 0.15 0.08 0.28 -0.04 2.79 3.27 1gisA1 ASN 237 HD21 -0.00 -0.06 -0.03 -0.04 7.03 6.89 1gisA1 ASN 237 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.66 1gisA1 ILE 238 H 0.20 0.55 0.33 -0.55 8.25 8.77 1gisA1 ILE 238 HA 0.02 0.08 0.59 -0.75 4.18 4.12 1gisA1 ILE 238 HB 0.26 -0.15 0.16 -0.04 1.89 2.12 1gisA1 ILE 238 HG12 0.09 0.09 -0.03 -0.04 1.49 1.59 1gisA1 ILE 238 HG13 -0.15 0.08 0.23 -0.04 1.21 1.33 1gisA1 ILE 238 HG23 0.11 0.04 0.07 -0.04 0.93 1.11 1gisA1 ILE 238 HD13 0.15 -0.04 0.02 -0.04 0.88 0.98 1gisA1 ALA 239 H -0.08 0.62 0.41 -0.55 8.40 8.81 1gisA1 ALA 239 HA 0.03 0.19 0.93 -0.75 4.34 4.74 1gisA1 ALA 239 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.35 1gisA1 LEU 240 H 0.06 0.17 0.25 -0.55 8.37 8.31 1gisA1 LEU 240 HA 0.08 0.28 0.63 -0.75 4.35 4.59 1gisA1 LEU 240 HB2 0.15 -0.13 -0.02 -0.04 1.64 1.59 1gisA1 LEU 240 HB3 0.21 -0.00 -0.06 -0.04 1.64 1.75 1gisA1 LEU 240 HG -0.02 0.07 -0.46 -0.04 1.64 1.19 1gisA1 LEU 240 HD13 -0.07 -0.04 -0.26 -0.04 0.93 0.52 1gisA1 LEU 240 HD23 0.01 0.03 0.05 -0.04 0.89 0.95 1gisA1 LEU 241 H 0.09 0.59 0.23 -0.55 8.37 8.74 1gisA1 LEU 241 HA -0.09 0.10 1.00 -0.75 4.35 4.60 1gisA1 LEU 241 HB2 -0.03 -0.04 0.11 -0.04 1.64 1.64 1gisA1 LEU 241 HB3 -0.11 0.02 -0.03 -0.04 1.64 1.48 1gisA1 LEU 241 HG 0.04 0.08 -0.34 -0.04 1.64 1.38 1gisA1 LEU 241 HD13 0.03 -0.00 -0.13 -0.04 0.93 0.78 1gisA1 LEU 241 HD23 -0.00 0.02 -0.10 -0.04 0.89 0.76 1gisA1 LEU 242 H -0.87 0.11 0.12 -0.55 8.37 7.18 1gisA1 LEU 242 HA -0.24 0.16 0.55 -0.75 4.35 4.07 1gisA1 LEU 242 HB2 -1.96 0.00 0.07 -0.04 1.64 -0.30 1gisA1 LEU 242 HB3 -0.86 -0.08 0.09 -0.04 1.64 0.75 1gisA1 LEU 242 HG -0.28 0.11 -0.29 -0.04 1.64 1.13 1gisA1 LEU 242 HD13 -0.08 0.03 0.12 -0.04 0.93 0.97 1gisA1 LEU 242 HD23 -0.26 -0.01 -0.00 -0.04 0.89 0.57 1gisA1 ASN 243 H -0.12 0.26 0.11 -0.55 8.53 8.24 1gisA1 ASN 243 HA -0.11 0.07 0.38 -0.75 4.76 4.35 1gisA1 ASN 243 HB2 -0.07 0.44 -0.11 -0.04 2.88 3.11 1gisA1 ASN 243 HB3 -0.08 -0.10 -0.07 -0.04 2.79 2.50 1gisA1 ASN 243 HD21 -0.05 -0.08 0.01 -0.04 7.03 6.87 1gisA1 ASN 243 HD22 -0.05 0.53 0.04 -0.04 7.74 8.22 1gisA1 ARG 244 H -0.09 0.18 0.13 -0.55 8.46 8.13 1gisA1 ARG 244 HA -0.12 0.11 0.28 -0.75 4.34 3.85 1gisA1 ARG 244 HB2 -0.07 0.00 0.08 -0.04 1.90 1.87 1gisA1 ARG 244 HB3 -0.09 0.07 0.12 -0.04 1.80 1.87 1gisA1 ARG 244 HG2 -0.06 -0.06 0.08 -0.04 1.67 1.58 1gisA1 ARG 244 HG3 -0.06 0.01 -0.18 -0.04 1.67 1.41 1gisA1 ARG 244 HD2 -0.05 0.01 -0.03 -0.04 3.22 3.11 1gisA1 ARG 244 HD3 -0.05 0.03 -0.01 -0.04 3.22 3.16 1gisA1 ASN 245 H -0.07 0.07 -0.41 -0.55 8.53 7.58 1gisA1 ASN 245 HA -0.05 0.17 0.74 -0.75 4.76 4.86 1gisA1 ASN 245 HB2 -0.05 -0.01 0.02 -0.04 2.88 2.79 1gisA1 ASN 245 HB3 -0.04 0.03 0.13 -0.04 2.79 2.86 1gisA1 ASN 245 HD21 -0.04 0.03 -0.03 -0.04 7.03 6.95 1gisA1 ASN 245 HD22 -0.04 -0.00 -0.01 -0.04 7.74 7.65 1gisA1 ASN 246 H -0.09 0.58 -0.42 -0.55 8.53 8.06 1gisA1 ASN 246 HA -0.07 0.16 0.84 -0.75 4.76 4.94 1gisA1 ASN 246 HB2 -0.07 -0.07 -0.02 -0.04 2.88 2.68 1gisA1 ASN 246 HB3 -0.10 0.06 0.12 -0.04 2.79 2.83 1gisA1 ASN 246 HD21 -0.09 -0.15 -0.08 -0.04 7.03 6.67 1gisA1 ASN 246 HD22 -0.07 0.20 -0.03 -0.04 7.74 7.80 1gisA1 MET 247 H -0.07 0.16 -0.23 -0.55 8.47 7.78 1gisA1 MET 247 HA -0.08 0.25 0.89 -0.75 4.52 4.83 1gisA1 MET 247 HB2 -0.07 0.06 0.01 -0.04 2.15 2.11 1gisA1 MET 247 HB3 -0.06 -0.05 0.07 -0.04 2.03 1.95 1gisA1 MET 247 HG2 -0.15 -0.04 -0.06 -0.04 2.63 2.33 1gisA1 MET 247 HG3 -0.14 0.10 -0.32 -0.04 2.56 2.15 1gisA1 MET 247 HE3 -0.23 0.04 -0.26 -0.04 2.10 1.61 1gisA1 ALA 248 H -0.04 0.12 -0.21 -0.55 8.40 7.72 1gisA1 ALA 248 HA -0.01 0.04 0.05 -0.75 4.34 3.66 1gisA1 ALA 248 HB3 -0.00 0.08 0.18 -0.04 1.41 1.63