============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 10 1.000 14.778 31.470 -15.030 -99.200 -91.000 TYR 13 0.840 24.567 32.180 -5.675 -99.200 -91.000 PHE 19 1.000 21.276 36.311 -9.665 -99.200 -91.000 TYR 28 0.840 20.774 36.575 -22.690 -99.200 -91.000 TRP 29 1.040 26.615 32.148 -18.309 -99.200 -91.000 TRP6 29 1.020 28.825 32.696 -17.674 -99.200 -91.000 TRP 33 1.040 30.382 36.460 -6.983 -99.200 -91.000 TRP6 33 1.020 31.698 35.914 -5.099 -99.200 -91.000 PHE 62 1.000 24.163 39.188 -17.742 -99.200 -91.000 PHE 67 1.000 20.616 46.812 -13.683 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ga4B1 ALA 1 HA -0.04 -0.09 0.15 -0.75 4.34 3.61 2ga4B1 ALA 1 HB3 -0.04 0.02 -0.08 -0.04 1.41 1.28 2ga4B1 ASP 2 H -0.06 0.11 0.02 -0.55 8.40 7.92 2ga4B1 ASP 2 HA -0.12 0.16 0.72 -0.75 4.63 4.63 2ga4B1 ASP 2 HB2 -0.06 -0.02 0.14 -0.04 2.71 2.72 2ga4B1 ASP 2 HB3 -0.09 -0.00 -0.06 -0.04 2.70 2.51 2ga4B1 CYS 3 H -0.20 0.44 0.26 -0.55 8.50 8.45 2ga4B1 CYS 3 HA -0.09 0.01 0.37 -0.75 4.58 4.11 2ga4B1 CYS 3 HB2 -0.60 -0.04 -0.07 -0.04 2.97 2.22 2ga4B1 CYS 3 HB3 -0.42 0.01 -0.08 -0.04 2.97 2.44 2ga4B1 ALA 4 H -0.26 0.37 0.02 -0.55 8.40 7.98 2ga4B1 ALA 4 HA -0.07 0.12 0.49 -0.75 4.34 4.13 2ga4B1 ALA 4 HB3 -0.08 0.02 -0.18 -0.04 1.41 1.13 2ga4B1 LYS 5 H -0.06 0.31 0.11 -0.55 8.42 8.22 2ga4B1 LYS 5 HA -0.11 0.46 1.07 -0.75 4.32 4.99 2ga4B1 LYS 5 HB2 -0.09 -0.01 -0.10 -0.04 1.87 1.63 2ga4B1 LYS 5 HB3 -0.06 -0.02 0.07 -0.04 1.79 1.74 2ga4B1 LYS 5 HG2 -0.04 -0.02 -0.25 -0.04 1.46 1.10 2ga4B1 LYS 5 HG3 -0.07 0.05 -0.12 -0.04 1.46 1.28 2ga4B1 LYS 5 HD2 -0.06 -0.02 -0.09 -0.04 1.69 1.49 2ga4B1 LYS 5 HD3 -0.04 -0.01 -0.06 -0.04 1.68 1.52 2ga4B1 LYS 5 HE2 -0.03 -0.02 -0.08 -0.04 2.99 2.82 2ga4B1 LYS 5 HE3 -0.03 0.02 -0.12 -0.04 2.99 2.82 2ga4B1 GLY 6 H -0.07 0.65 0.33 -0.55 8.43 8.80 2ga4B1 GLY 6 HA2 -0.02 0.04 0.35 -0.51 4.01 3.86 2ga4B1 GLY 6 HA3 -0.03 0.05 0.65 -0.51 4.01 4.17 2ga4B1 LYS 7 H -0.01 0.08 0.19 -0.55 8.42 8.13 2ga4B1 LYS 7 HA 0.01 0.33 0.65 -0.75 4.32 4.56 2ga4B1 LYS 7 HB2 0.01 -0.07 0.01 -0.04 1.87 1.78 2ga4B1 LYS 7 HB3 0.02 0.13 0.06 -0.04 1.79 1.95 2ga4B1 LYS 7 HG2 0.01 -0.13 0.06 -0.04 1.46 1.35 2ga4B1 LYS 7 HG3 0.01 0.03 0.01 -0.04 1.46 1.48 2ga4B1 LYS 7 HD2 0.02 0.13 -0.24 -0.04 1.69 1.56 2ga4B1 LYS 7 HD3 0.01 -0.07 -0.34 -0.04 1.68 1.25 2ga4B1 LYS 7 HE2 0.01 -0.15 -0.06 -0.04 2.99 2.74 2ga4B1 LYS 7 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2ga4B1 ILE 8 H 0.03 0.24 0.13 -0.55 8.25 8.11 2ga4B1 ILE 8 HA -0.02 0.17 0.73 -0.75 4.18 4.30 2ga4B1 ILE 8 HB 0.07 0.00 0.13 -0.04 1.89 2.06 2ga4B1 ILE 8 HG12 0.03 -0.02 -0.09 -0.04 1.49 1.36 2ga4B1 ILE 8 HG13 0.04 0.02 -0.07 -0.04 1.21 1.15 2ga4B1 ILE 8 HG23 0.04 -0.02 -0.24 -0.04 0.93 0.67 2ga4B1 ILE 8 HD13 0.17 -0.03 -0.06 -0.04 0.88 0.93 2ga4B1 GLU 9 H -0.07 0.72 0.39 -0.55 8.60 9.09 2ga4B1 GLU 9 HA 0.04 0.07 0.48 -0.75 4.29 4.13 2ga4B1 GLU 9 HB2 -0.10 -0.05 0.05 -0.04 2.09 1.95 2ga4B1 GLU 9 HB3 0.06 -0.02 -0.00 -0.04 1.99 1.99 2ga4B1 GLU 9 HG2 0.01 0.02 -0.02 -0.04 2.34 2.31 2ga4B1 GLU 9 HG3 -0.03 0.14 0.05 -0.04 2.34 2.46 2ga4B1 PHE 10 H -0.23 0.18 0.19 -0.55 8.34 7.93 2ga4B1 PHE 10 HA 0.02 0.15 0.22 -0.75 4.62 4.26 2ga4B1 PHE 10 HB2 0.00 0.04 0.16 -0.04 3.15 3.31 2ga4B1 PHE 10 HB3 0.01 0.14 0.01 -0.04 3.06 3.17 2ga4B1 PHE 10 HD2 -0.02 0.08 -0.42 -0.04 7.28 6.88 2ga4B1 PHE 10 HE2 -0.02 -0.01 -0.24 -0.04 7.38 7.07 2ga4B1 PHE 10 HZ -0.01 -0.01 -0.18 -0.04 7.32 7.08 2ga4B1 SER 11 H 0.23 0.25 0.18 -0.55 8.46 8.58 2ga4B1 SER 11 HA -0.05 0.33 0.99 -0.75 4.49 5.01 2ga4B1 SER 11 HB2 -0.12 0.02 0.07 -0.04 3.95 3.88 2ga4B1 SER 11 HB3 0.16 -0.00 -0.08 -0.04 3.93 3.96 2ga4B1 LYS 12 H -0.65 0.53 0.27 -0.55 8.42 8.01 2ga4B1 LYS 12 HA -0.05 0.12 0.81 -0.75 4.32 4.45 2ga4B1 LYS 12 HB2 0.10 0.09 -0.35 -0.04 1.87 1.67 2ga4B1 LYS 12 HB3 0.07 -0.09 -0.08 -0.04 1.79 1.64 2ga4B1 LYS 12 HG2 -0.00 -0.03 -0.42 -0.04 1.46 0.96 2ga4B1 LYS 12 HG3 -0.00 0.05 0.01 -0.04 1.46 1.48 2ga4B1 LYS 12 HD2 -0.04 0.01 -0.07 -0.04 1.69 1.55 2ga4B1 LYS 12 HD3 -0.11 0.02 -0.09 -0.04 1.68 1.46 2ga4B1 LYS 12 HE2 0.00 0.01 -0.11 -0.04 2.99 2.85 2ga4B1 LYS 12 HE3 0.12 -0.04 -0.16 -0.04 2.99 2.87 2ga4B1 TYR 13 H 0.14 0.18 0.16 -0.55 8.29 8.22 2ga4B1 TYR 13 HA 0.22 0.15 0.80 -0.75 4.56 4.98 2ga4B1 TYR 13 HB2 0.23 -0.02 0.09 -0.04 3.06 3.32 2ga4B1 TYR 13 HB3 0.07 -0.01 0.11 -0.04 2.98 3.10 2ga4B1 TYR 13 HD2 0.11 -0.06 -0.21 -0.04 7.15 6.95 2ga4B1 TYR 13 HE2 -0.15 -0.01 -0.02 -0.04 6.85 6.63 2ga4B1 ASN 14 H -0.38 0.67 0.27 -0.55 8.53 8.54 2ga4B1 ASN 14 HA 0.01 0.21 0.79 -0.75 4.76 5.01 2ga4B1 ASN 14 HB2 -0.12 -0.09 -0.04 -0.04 2.88 2.59 2ga4B1 ASN 14 HB3 -0.08 -0.07 0.02 -0.04 2.79 2.62 2ga4B1 ASN 14 HD21 0.04 0.01 -0.27 -0.04 7.03 6.77 2ga4B1 ASN 14 HD22 -0.02 -0.10 -0.42 -0.04 7.74 7.16 2ga4B1 GLU 15 H -0.00 0.19 0.15 -0.55 8.60 8.38 2ga4B1 GLU 15 HA 0.09 0.14 0.35 -0.75 4.29 4.11 2ga4B1 GLU 15 HB2 -0.01 -0.02 0.12 -0.04 2.09 2.14 2ga4B1 GLU 15 HB3 0.01 0.05 0.04 -0.04 1.99 2.05 2ga4B1 GLU 15 HG2 0.04 0.04 0.06 -0.04 2.34 2.44 2ga4B1 GLU 15 HG3 0.03 -0.01 0.07 -0.04 2.34 2.39 2ga4B1 ASP 16 H -0.06 0.00 -0.38 -0.55 8.40 7.42 2ga4B1 ASP 16 HA 0.01 0.23 0.69 -0.75 4.63 4.80 2ga4B1 ASP 16 HB2 -0.05 0.06 0.13 -0.04 2.71 2.81 2ga4B1 ASP 16 HB3 -0.07 0.01 0.01 -0.04 2.70 2.61 2ga4B1 ASP 17 H -0.06 0.46 -0.43 -0.55 8.40 7.83 2ga4B1 ASP 17 HA -0.42 0.08 0.33 -0.75 4.63 3.87 2ga4B1 ASP 17 HB2 0.35 0.19 0.16 -0.04 2.71 3.36 2ga4B1 ASP 17 HB3 0.15 -0.06 0.22 -0.04 2.70 2.97 2ga4B1 THR 18 H -0.09 -0.14 -0.44 -0.55 8.28 7.06 2ga4B1 THR 18 HA 0.19 0.25 0.85 -0.75 4.39 4.92 2ga4B1 THR 18 HB 0.32 0.01 -0.05 -0.04 4.32 4.56 2ga4B1 THR 18 HG23 -0.02 0.01 -0.12 -0.04 1.22 1.05 2ga4B1 PHE 19 H 0.31 0.48 0.31 -0.55 8.34 8.89 2ga4B1 PHE 19 HA 0.00 0.25 1.07 -0.75 4.62 5.19 2ga4B1 PHE 19 HB2 0.02 0.03 -0.23 -0.04 3.15 2.93 2ga4B1 PHE 19 HB3 0.11 -0.05 0.03 -0.04 3.06 3.11 2ga4B1 PHE 19 HD2 0.14 -0.02 -0.16 -0.04 7.28 7.20 2ga4B1 PHE 19 HE2 0.18 -0.02 -0.14 -0.04 7.38 7.36 2ga4B1 PHE 19 HZ 0.13 -0.00 -0.10 -0.04 7.32 7.31 2ga4B1 THR 20 H -0.27 0.75 0.37 -0.55 8.28 8.58 2ga4B1 THR 20 HA 0.26 0.29 1.16 -0.75 4.39 5.35 2ga4B1 THR 20 HB 0.07 -0.03 0.04 -0.04 4.32 4.36 2ga4B1 THR 20 HG23 0.12 0.01 -0.24 -0.04 1.22 1.06 2ga4B1 VAL 21 H 0.18 0.73 0.43 -0.55 8.24 9.03 2ga4B1 VAL 21 HA -0.14 0.30 1.03 -0.75 4.13 4.56 2ga4B1 VAL 21 HB -0.00 0.03 -0.02 -0.04 2.12 2.09 2ga4B1 VAL 21 HG13 0.25 -0.01 -0.14 -0.04 0.97 1.02 2ga4B1 VAL 21 HG23 0.14 -0.01 -0.09 -0.04 0.95 0.94 2ga4B1 LYS 22 H -0.51 0.50 0.29 -0.55 8.42 8.14 2ga4B1 LYS 22 HA -0.26 0.33 0.98 -0.75 4.32 4.62 2ga4B1 LYS 22 HB2 -1.18 0.01 -0.11 -0.04 1.87 0.55 2ga4B1 LYS 22 HB3 -0.77 -0.14 0.12 -0.04 1.79 0.96 2ga4B1 LYS 22 HG2 -0.14 -0.14 -0.33 -0.04 1.46 0.81 2ga4B1 LYS 22 HG3 -0.17 0.10 -0.47 -0.04 1.46 0.88 2ga4B1 LYS 22 HD2 0.06 0.01 -0.20 -0.04 1.69 1.52 2ga4B1 LYS 22 HD3 0.08 -0.00 -0.15 -0.04 1.68 1.57 2ga4B1 LYS 22 HE2 0.00 -0.12 -0.14 -0.04 2.99 2.69 2ga4B1 LYS 22 HE3 -0.00 0.22 -0.29 -0.04 2.99 2.88 2ga4B1 VAL 23 H -0.02 0.88 0.23 -0.55 8.24 8.79 2ga4B1 VAL 23 HA -0.05 0.27 0.93 -0.75 4.13 4.52 2ga4B1 VAL 23 HB 0.01 0.01 -0.09 -0.04 2.12 2.01 2ga4B1 VAL 23 HG13 -0.07 0.04 -0.44 -0.04 0.97 0.45 2ga4B1 VAL 23 HG23 -0.08 -0.01 -0.40 -0.04 0.95 0.42 2ga4B1 ASP 24 H -0.02 0.25 0.09 -0.55 8.40 8.17 2ga4B1 ASP 24 HA -0.01 0.03 0.37 -0.75 4.63 4.27 2ga4B1 ASP 24 HB2 -0.02 0.09 -0.10 -0.04 2.71 2.64 2ga4B1 ASP 24 HB3 0.01 0.12 -0.07 -0.04 2.70 2.72 2ga4B1 GLY 25 H -0.02 0.02 -0.33 -0.55 8.43 7.55 2ga4B1 GLY 25 HA2 -0.01 -0.03 0.23 -0.51 4.01 3.69 2ga4B1 GLY 25 HA3 -0.01 0.12 0.32 -0.51 4.01 3.93 2ga4B1 LYS 26 H -0.02 0.60 -0.35 -0.55 8.42 8.09 2ga4B1 LYS 26 HA -0.13 0.18 1.07 -0.75 4.32 4.68 2ga4B1 LYS 26 HB2 -0.05 0.08 -0.00 -0.04 1.87 1.86 2ga4B1 LYS 26 HB3 -0.44 -0.06 0.06 -0.04 1.79 1.31 2ga4B1 LYS 26 HG2 -0.06 -0.07 0.02 -0.04 1.46 1.30 2ga4B1 LYS 26 HG3 -0.03 -0.00 -0.34 -0.04 1.46 1.04 2ga4B1 LYS 26 HD2 0.11 0.04 0.02 -0.04 1.69 1.82 2ga4B1 LYS 26 HD3 0.03 -0.04 0.03 -0.04 1.68 1.66 2ga4B1 LYS 26 HE2 0.05 0.22 0.04 -0.04 2.99 3.25 2ga4B1 LYS 26 HE3 0.24 -0.06 0.01 -0.04 2.99 3.13 2ga4B1 GLU 27 H -0.28 0.14 0.20 -0.55 8.60 8.11 2ga4B1 GLU 27 HA -0.21 0.33 1.02 -0.75 4.29 4.68 2ga4B1 GLU 27 HB2 -0.06 -0.04 0.07 -0.04 2.09 2.02 2ga4B1 GLU 27 HB3 0.00 0.03 -0.07 -0.04 1.99 1.91 2ga4B1 GLU 27 HG2 -0.17 0.01 -0.20 -0.04 2.34 1.94 2ga4B1 GLU 27 HG3 -0.05 -0.03 -0.16 -0.04 2.34 2.05 2ga4B1 TYR 28 H 0.08 0.67 0.44 -0.55 8.29 8.93 2ga4B1 TYR 28 HA 0.10 0.25 0.87 -0.75 4.56 5.02 2ga4B1 TYR 28 HB2 -0.21 -0.07 -0.01 -0.04 3.06 2.72 2ga4B1 TYR 28 HB3 0.04 0.08 -0.01 -0.04 2.98 3.05 2ga4B1 TYR 28 HD2 -0.13 0.05 -0.12 -0.04 7.15 6.90 2ga4B1 TYR 28 HE2 -0.10 0.15 -0.18 -0.04 6.85 6.68 2ga4B1 TRP 29 H -0.05 0.59 0.23 -0.55 7.97 8.19 2ga4B1 TRP 29 HA 0.24 0.31 1.19 -0.75 4.62 5.60 2ga4B1 TRP 29 HB2 0.06 -0.06 -0.12 -0.04 3.23 3.06 2ga4B1 TRP 29 HB3 0.08 -0.02 -0.23 -0.04 3.23 3.02 2ga4B1 TRP 29 HD1 0.07 0.02 -0.40 -0.04 7.22 6.88 2ga4B1 TRP 29 HE1 0.05 0.18 -0.06 -0.04 10.20 10.33 2ga4B1 TRP 29 HE3 -0.00 0.01 -0.53 -0.04 7.59 7.03 2ga4B1 TRP 29 HZ2 0.03 0.02 -0.01 -0.04 7.44 7.44 2ga4B1 TRP 29 HZ3 -0.01 -0.03 -0.09 -0.04 7.13 6.96 2ga4B1 TRP 29 HH2 0.01 0.02 -0.02 -0.04 7.19 7.15 2ga4B1 THR 30 H 0.26 0.63 0.40 -0.55 8.28 9.03 2ga4B1 THR 30 HA -0.48 0.16 1.10 -0.75 4.39 4.41 2ga4B1 THR 30 HB -1.95 0.06 -0.03 -0.04 4.32 2.36 2ga4B1 THR 30 HG23 -0.02 0.03 -0.02 -0.04 1.22 1.17 2ga4B1 SER 31 H 0.04 0.20 0.21 -0.55 8.46 8.37 2ga4B1 SER 31 HA 0.28 0.19 0.87 -0.75 4.49 5.08 2ga4B1 SER 31 HB2 0.13 0.05 0.14 -0.04 3.95 4.23 2ga4B1 SER 31 HB3 0.39 0.01 0.05 -0.04 3.93 4.34 2ga4B1 ARG 32 H -0.01 0.06 -0.08 -0.55 8.46 7.88 2ga4B1 ARG 32 HA -0.03 0.11 0.59 -0.75 4.34 4.26 2ga4B1 ARG 32 HB2 -0.02 -0.02 0.17 -0.04 1.90 2.00 2ga4B1 ARG 32 HB3 0.00 -0.01 0.07 -0.04 1.80 1.82 2ga4B1 ARG 32 HG2 -0.10 -0.04 0.17 -0.04 1.67 1.67 2ga4B1 ARG 32 HG3 -0.05 0.09 0.13 -0.04 1.67 1.80 2ga4B1 ARG 32 HD2 -0.05 0.03 0.05 -0.04 3.22 3.21 2ga4B1 ARG 32 HD3 -0.06 0.02 -0.07 -0.04 3.22 3.06 2ga4B1 TRP 33 H 0.06 0.22 0.25 -0.55 7.97 7.95 2ga4B1 TRP 33 HA -0.01 0.16 0.26 -0.75 4.62 4.27 2ga4B1 TRP 33 HB2 0.01 -0.04 0.17 -0.04 3.23 3.33 2ga4B1 TRP 33 HB3 0.01 0.01 0.05 -0.04 3.23 3.26 2ga4B1 TRP 33 HD1 0.02 -0.03 -0.16 -0.04 7.22 7.01 2ga4B1 TRP 33 HE1 0.02 0.12 0.11 -0.04 10.20 10.41 2ga4B1 TRP 33 HE3 0.03 -0.04 0.04 -0.04 7.59 7.58 2ga4B1 TRP 33 HZ2 0.05 0.03 0.04 -0.04 7.44 7.51 2ga4B1 TRP 33 HZ3 0.03 -0.01 0.03 -0.04 7.13 7.13 2ga4B1 TRP 33 HH2 0.04 -0.01 0.03 -0.04 7.19 7.21 2ga4B1 ASN 34 H 0.14 0.10 -0.13 -0.55 8.53 8.11 2ga4B1 ASN 34 HA 0.07 0.13 0.43 -0.75 4.76 4.64 2ga4B1 ASN 34 HB2 0.06 -0.02 0.09 -0.04 2.88 2.97 2ga4B1 ASN 34 HB3 0.04 0.04 -0.02 -0.04 2.79 2.81 2ga4B1 ASN 34 HD21 0.02 0.03 0.02 -0.04 7.03 7.06 2ga4B1 ASN 34 HD22 0.02 0.01 0.01 -0.04 7.74 7.75 2ga4B1 LEU 35 H 0.07 0.38 -0.51 -0.55 8.37 7.77 2ga4B1 LEU 35 HA 0.09 0.06 0.52 -0.75 4.35 4.27 2ga4B1 LEU 35 HB2 0.04 0.22 0.06 -0.04 1.64 1.92 2ga4B1 LEU 35 HB3 0.14 -0.02 -0.04 -0.04 1.64 1.68 2ga4B1 LEU 35 HG 0.09 -0.04 -0.08 -0.04 1.64 1.57 2ga4B1 LEU 35 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.79 2ga4B1 LEU 35 HD23 0.31 0.01 -0.07 -0.04 0.89 1.10 2ga4B1 GLN 36 H -0.08 0.57 -0.32 -0.55 8.47 8.10 2ga4B1 GLN 36 HA -1.08 0.02 0.34 -0.75 4.36 2.88 2ga4B1 GLN 36 HB2 -0.22 0.13 0.16 -0.04 2.15 2.19 2ga4B1 GLN 36 HB3 -0.60 -0.06 -0.01 -0.04 2.02 1.31 2ga4B1 GLN 36 HG2 -0.63 -0.07 -0.07 -0.04 2.40 1.59 2ga4B1 GLN 36 HG3 -0.12 0.03 0.03 -0.04 2.39 2.29 2ga4B1 GLN 36 HE21 -0.31 0.11 -0.04 -0.04 6.97 6.68 2ga4B1 GLN 36 HE22 0.08 -0.05 -0.21 -0.04 7.69 7.47 2ga4B1 PRO 37 HA -0.08 0.06 0.46 -0.51 4.44 4.38 2ga4B1 PRO 37 HB2 -0.05 0.04 -0.04 -0.04 2.28 2.18 2ga4B1 PRO 37 HB3 -0.05 0.03 0.07 -0.04 2.02 2.03 2ga4B1 PRO 37 HG2 -0.04 0.13 0.09 -0.04 2.03 2.18 2ga4B1 PRO 37 HG3 -0.03 0.03 0.06 -0.04 2.03 2.05 2ga4B1 PRO 37 HD2 -0.06 0.13 0.09 -0.04 3.68 3.80 2ga4B1 PRO 37 HD3 -0.09 0.11 0.10 -0.04 3.65 3.72 2ga4B1 LEU 38 H -0.06 0.33 -0.37 -0.55 8.37 7.73 2ga4B1 LEU 38 HA -0.19 0.03 0.32 -0.75 4.35 3.76 2ga4B1 LEU 38 HB2 0.04 0.02 0.09 -0.04 1.64 1.76 2ga4B1 LEU 38 HB3 -0.48 -0.02 -0.03 -0.04 1.64 1.07 2ga4B1 LEU 38 HG -0.06 0.19 0.11 -0.04 1.64 1.84 2ga4B1 LEU 38 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.80 2ga4B1 LEU 38 HD23 -0.22 -0.01 -0.02 -0.04 0.89 0.60 2ga4B1 LEU 39 H 0.06 0.74 -0.22 -0.55 8.37 8.39 2ga4B1 LEU 39 HA 0.37 0.03 0.40 -0.75 4.35 4.40 2ga4B1 LEU 39 HB2 0.31 0.11 0.08 -0.04 1.64 2.11 2ga4B1 LEU 39 HB3 0.41 -0.06 -0.07 -0.04 1.64 1.88 2ga4B1 LEU 39 HG 0.39 -0.02 -0.04 -0.04 1.64 1.93 2ga4B1 LEU 39 HD13 0.50 -0.01 -0.18 -0.04 0.93 1.19 2ga4B1 LEU 39 HD23 0.32 -0.02 -0.13 -0.04 0.89 1.03 2ga4B1 GLN 40 H 0.06 0.61 -0.08 -0.55 8.47 8.51 2ga4B1 GLN 40 HA 0.21 0.03 0.46 -0.75 4.36 4.30 2ga4B1 GLN 40 HB2 0.17 0.05 0.09 -0.04 2.15 2.42 2ga4B1 GLN 40 HB3 0.05 0.03 0.07 -0.04 2.02 2.14 2ga4B1 GLN 40 HG2 0.10 -0.02 -0.06 -0.04 2.40 2.38 2ga4B1 GLN 40 HG3 0.19 -0.02 0.02 -0.04 2.39 2.54 2ga4B1 GLN 40 HE21 0.08 -0.01 -0.03 -0.04 6.97 6.97 2ga4B1 GLN 40 HE22 0.13 -0.00 -0.03 -0.04 7.69 7.75 2ga4B1 SER 41 H 0.01 0.65 -0.20 -0.55 8.46 8.38 2ga4B1 SER 41 HA 0.02 0.01 0.41 -0.75 4.49 4.17 2ga4B1 SER 41 HB2 -0.04 0.00 0.09 -0.04 3.95 3.96 2ga4B1 SER 41 HB3 -0.08 0.13 0.12 -0.04 3.93 4.06 2ga4B1 ALA 42 H 0.06 0.52 -0.20 -0.55 8.40 8.23 2ga4B1 ALA 42 HA 0.09 -0.03 0.35 -0.75 4.34 3.99 2ga4B1 ALA 42 HB3 0.29 0.04 0.04 -0.04 1.41 1.73 2ga4B1 GLN 43 H 0.13 0.58 -0.23 -0.55 8.47 8.40 2ga4B1 GLN 43 HA 0.08 -0.02 0.48 -0.75 4.36 4.16 2ga4B1 GLN 43 HB2 0.13 -0.06 0.07 -0.04 2.15 2.24 2ga4B1 GLN 43 HB3 0.13 0.10 0.19 -0.04 2.02 2.39 2ga4B1 GLN 43 HG2 0.08 0.02 -0.25 -0.04 2.40 2.21 2ga4B1 GLN 43 HG3 0.08 0.16 -0.02 -0.04 2.39 2.57 2ga4B1 GLN 43 HE21 0.14 -0.17 -0.04 -0.04 6.97 6.85 2ga4B1 GLN 43 HE22 0.10 0.16 -0.17 -0.04 7.69 7.74 2ga4B1 LEU 44 H 0.07 0.60 -0.08 -0.55 8.37 8.41 2ga4B1 LEU 44 HA 0.05 0.04 0.46 -0.75 4.35 4.15 2ga4B1 LEU 44 HB2 0.04 0.05 0.17 -0.04 1.64 1.86 2ga4B1 LEU 44 HB3 0.03 -0.06 0.02 -0.04 1.64 1.59 2ga4B1 LEU 44 HG 0.07 0.04 0.04 -0.04 1.64 1.75 2ga4B1 LEU 44 HD13 0.04 -0.03 -0.05 -0.04 0.93 0.84 2ga4B1 LEU 44 HD23 0.04 -0.01 0.02 -0.04 0.89 0.90 2ga4B1 THR 45 H 0.04 0.58 -0.11 -0.55 8.28 8.25 2ga4B1 THR 45 HA 0.02 0.19 0.80 -0.75 4.39 4.65 2ga4B1 THR 45 HB 0.02 -0.05 0.13 -0.04 4.32 4.38 2ga4B1 THR 45 HG23 0.01 0.03 -0.01 -0.04 1.22 1.20 2ga4B1 GLY 46 H 0.05 0.33 -0.36 -0.55 8.43 7.90 2ga4B1 GLY 46 HA2 0.04 0.01 0.32 -0.51 4.01 3.86 2ga4B1 GLY 46 HA3 0.03 0.02 0.44 -0.51 4.01 4.00 2ga4B1 MET 47 H 0.07 0.29 0.03 -0.55 8.47 8.31 2ga4B1 MET 47 HA 0.05 0.19 0.59 -0.75 4.52 4.61 2ga4B1 MET 47 HB2 0.15 -0.12 0.06 -0.04 2.15 2.19 2ga4B1 MET 47 HB3 0.16 0.02 -0.12 -0.04 2.03 2.04 2ga4B1 MET 47 HG2 0.07 -0.01 -0.22 -0.04 2.63 2.43 2ga4B1 MET 47 HG3 0.06 0.01 -0.09 -0.04 2.56 2.49 2ga4B1 MET 47 HE3 0.02 -0.02 -0.19 -0.04 2.10 1.88 2ga4B1 THR 48 H 0.04 0.47 0.17 -0.55 8.28 8.40 2ga4B1 THR 48 HA 0.00 0.11 0.54 -0.75 4.39 4.29 2ga4B1 THR 48 HB 0.00 0.01 0.06 -0.04 4.32 4.35 2ga4B1 THR 48 HG23 -0.03 -0.03 -0.20 -0.04 1.22 0.91 2ga4B1 VAL 49 H -0.05 0.68 0.28 -0.55 8.24 8.61 2ga4B1 VAL 49 HA -0.18 0.37 1.10 -0.75 4.13 4.67 2ga4B1 VAL 49 HB -0.32 -0.03 -0.06 -0.04 2.12 1.67 2ga4B1 VAL 49 HG13 0.05 0.01 -0.21 -0.04 0.97 0.78 2ga4B1 VAL 49 HG23 -0.10 0.02 -0.11 -0.04 0.95 0.72 2ga4B1 THR 50 H -0.26 0.54 0.24 -0.55 8.28 8.25 2ga4B1 THR 50 HA -0.17 0.34 1.20 -0.75 4.39 5.00 2ga4B1 THR 50 HB -0.15 -0.15 0.17 -0.04 4.32 4.16 2ga4B1 THR 50 HG23 -0.12 0.02 -0.15 -0.04 1.22 0.92 2ga4B1 ILE 51 H -0.32 0.67 0.21 -0.55 8.25 8.26 2ga4B1 ILE 51 HA -0.45 0.08 0.67 -0.75 4.18 3.71 2ga4B1 ILE 51 HB -0.73 -0.06 0.09 -0.04 1.89 1.14 2ga4B1 ILE 51 HG12 -0.43 0.05 -0.13 -0.04 1.49 0.94 2ga4B1 ILE 51 HG13 -0.72 0.02 -0.12 -0.04 1.21 0.34 2ga4B1 ILE 51 HG23 -1.14 0.01 -0.14 -0.04 0.93 -0.38 2ga4B1 ILE 51 HD13 -0.78 -0.01 -0.17 -0.04 0.88 -0.12 2ga4B1 LYS 52 H -0.19 0.65 0.43 -0.55 8.42 8.75 2ga4B1 LYS 52 HA -0.16 0.28 1.17 -0.75 4.32 4.86 2ga4B1 LYS 52 HB2 -0.08 -0.13 -0.03 -0.04 1.87 1.59 2ga4B1 LYS 52 HB3 -0.08 0.11 -0.03 -0.04 1.79 1.74 2ga4B1 LYS 52 HG2 -0.11 0.01 -0.25 -0.04 1.46 1.08 2ga4B1 LYS 52 HG3 -0.15 0.01 -0.62 -0.04 1.46 0.65 2ga4B1 LYS 52 HD2 -0.08 -0.09 -0.19 -0.04 1.69 1.29 2ga4B1 LYS 52 HD3 -0.06 0.02 -0.14 -0.04 1.68 1.45 2ga4B1 LYS 52 HE2 -0.10 -0.01 -0.09 -0.04 2.99 2.75 2ga4B1 LYS 52 HE3 -0.06 -0.04 -0.09 -0.04 2.99 2.76 2ga4B1 SER 53 H -0.09 0.80 0.27 -0.55 8.46 8.90 2ga4B1 SER 53 HA -0.04 -0.07 0.66 -0.75 4.49 4.28 2ga4B1 SER 53 HB2 -0.05 0.01 -0.14 -0.04 3.95 3.73 2ga4B1 SER 53 HB3 -0.07 0.15 -0.08 -0.04 3.93 3.88 2ga4B1 SER 54 H -0.03 0.07 0.18 -0.55 8.46 8.13 2ga4B1 SER 54 HA -0.02 0.14 0.47 -0.75 4.49 4.33 2ga4B1 SER 54 HB2 -0.02 -0.06 0.15 -0.04 3.95 3.99 2ga4B1 SER 54 HB3 -0.01 0.01 0.05 -0.04 3.93 3.93 2ga4B1 THR 55 H -0.02 0.11 -0.09 -0.55 8.28 7.74 2ga4B1 THR 55 HA -0.00 0.18 0.78 -0.75 4.39 4.60 2ga4B1 THR 55 HB 0.01 0.03 0.07 -0.04 4.32 4.39 2ga4B1 THR 55 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.10 2ga4B1 CYS 56 H 0.02 0.12 0.04 -0.55 8.50 8.13 2ga4B1 CYS 56 HA 0.05 0.27 0.91 -0.75 4.58 5.05 2ga4B1 CYS 56 HB2 0.01 -0.02 -0.02 -0.04 2.97 2.91 2ga4B1 CYS 56 HB3 0.05 0.06 0.13 -0.04 2.97 3.17 2ga4B1 GLU 57 H 0.05 0.00 -0.11 -0.55 8.60 8.00 2ga4B1 GLU 57 HA 0.04 0.02 0.37 -0.75 4.29 3.96 2ga4B1 GLU 57 HB2 0.04 -0.00 0.07 -0.04 2.09 2.16 2ga4B1 GLU 57 HB3 0.06 -0.06 0.03 -0.04 1.99 1.98 2ga4B1 GLU 57 HG2 0.07 -0.05 -0.17 -0.04 2.34 2.16 2ga4B1 GLU 57 HG3 0.06 0.07 -0.78 -0.04 2.34 1.66 2ga4B1 SER 58 H 0.01 0.07 0.18 -0.55 8.46 8.17 2ga4B1 SER 58 HA -0.24 0.12 0.56 -0.75 4.49 4.18 2ga4B1 SER 58 HB2 -0.06 0.05 0.18 -0.04 3.95 4.08 2ga4B1 SER 58 HB3 -0.03 -0.04 0.20 -0.04 3.93 4.02 2ga4B1 GLY 59 H -0.28 0.66 0.42 -0.55 8.43 8.69 2ga4B1 GLY 59 HA2 0.09 -0.02 0.23 -0.51 4.01 3.80 2ga4B1 GLY 59 HA3 0.08 0.03 0.59 -0.51 4.01 4.20 2ga4B1 SER 60 H 0.05 0.33 0.05 -0.55 8.46 8.34 2ga4B1 SER 60 HA 0.21 0.03 0.52 -0.75 4.49 4.50 2ga4B1 SER 60 HB2 0.09 -0.05 -0.10 -0.04 3.95 3.85 2ga4B1 SER 60 HB3 0.14 0.09 -0.06 -0.04 3.93 4.06 2ga4B1 GLY 61 H -0.31 0.05 0.16 -0.55 8.43 7.78 2ga4B1 GLY 61 HA2 -1.79 0.36 0.80 -0.51 4.01 2.86 2ga4B1 GLY 61 HA3 -1.72 -0.07 0.38 -0.51 4.01 2.09 2ga4B1 PHE 62 H -0.70 0.47 0.49 -0.55 8.34 8.04 2ga4B1 PHE 62 HA -0.22 0.13 0.71 -0.75 4.62 4.48 2ga4B1 PHE 62 HB2 -0.19 0.08 0.21 -0.04 3.15 3.21 2ga4B1 PHE 62 HB3 -0.23 0.12 -0.17 -0.04 3.06 2.75 2ga4B1 PHE 62 HD2 -0.12 0.02 -0.20 -0.04 7.28 6.93 2ga4B1 PHE 62 HE2 0.05 0.01 -0.40 -0.04 7.38 7.00 2ga4B1 PHE 62 HZ 0.12 0.01 -0.19 -0.04 7.32 7.22 2ga4B1 ALA 63 H 0.03 0.22 0.27 -0.55 8.40 8.37 2ga4B1 ALA 63 HA -0.18 0.08 0.69 -0.75 4.34 4.18 2ga4B1 ALA 63 HB3 -0.09 0.01 0.06 -0.04 1.41 1.35 2ga4B1 GLU 64 H 0.17 0.23 0.26 -0.55 8.60 8.71 2ga4B1 GLU 64 HA 0.03 0.17 0.83 -0.75 4.29 4.57 2ga4B1 GLU 64 HB2 -0.00 0.01 -0.02 -0.04 2.09 2.04 2ga4B1 GLU 64 HB3 -0.01 0.13 0.11 -0.04 1.99 2.17 2ga4B1 GLU 64 HG2 -0.04 0.00 -0.25 -0.04 2.34 2.01 2ga4B1 GLU 64 HG3 -0.01 0.00 0.03 -0.04 2.34 2.32 2ga4B1 VAL 65 H -0.00 0.28 0.10 -0.55 8.24 8.07 2ga4B1 VAL 65 HA -0.20 0.33 0.84 -0.75 4.13 4.35 2ga4B1 VAL 65 HB -0.12 0.03 -0.08 -0.04 2.12 1.91 2ga4B1 VAL 65 HG13 0.10 -0.03 -0.19 -0.04 0.97 0.81 2ga4B1 VAL 65 HG23 -0.71 -0.01 -0.32 -0.04 0.95 -0.13 2ga4B1 GLN 66 H -0.26 0.59 0.30 -0.55 8.47 8.55 2ga4B1 GLN 66 HA -0.11 0.14 0.88 -0.75 4.36 4.52 2ga4B1 GLN 66 HB2 -0.08 0.00 0.03 -0.04 2.15 2.06 2ga4B1 GLN 66 HB3 -0.13 -0.02 0.11 -0.04 2.02 1.94 2ga4B1 GLN 66 HG2 -0.04 0.03 -0.29 -0.04 2.40 2.06 2ga4B1 GLN 66 HG3 -0.00 -0.01 0.05 -0.04 2.39 2.39 2ga4B1 GLN 66 HE21 -0.02 -0.01 -0.06 -0.04 6.97 6.84 2ga4B1 GLN 66 HE22 -0.01 0.02 -0.12 -0.04 7.69 7.54 2ga4B1 PHE 67 H 0.12 0.20 0.17 -0.55 8.34 8.28 2ga4B1 PHE 67 HA -0.00 0.29 1.01 -0.75 4.62 5.16 2ga4B1 PHE 67 HB2 0.01 -0.04 0.10 -0.04 3.15 3.18 2ga4B1 PHE 67 HB3 0.01 0.03 -0.09 -0.04 3.06 2.97 2ga4B1 PHE 67 HD2 0.02 0.01 -0.07 -0.04 7.28 7.20 2ga4B1 PHE 67 HE2 0.05 -0.00 -0.16 -0.04 7.38 7.23 2ga4B1 PHE 67 HZ 0.08 -0.06 -0.21 -0.04 7.32 7.09 2ga4B1 ASN 68 H 0.08 0.81 0.26 -0.55 8.53 9.14 2ga4B1 ASN 68 HA 0.06 0.12 0.92 -0.75 4.76 5.10 2ga4B1 ASN 68 HB2 0.01 0.07 0.08 -0.04 2.88 3.00 2ga4B1 ASN 68 HB3 0.02 -0.00 0.01 -0.04 2.79 2.78 2ga4B1 ASN 68 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.95 2ga4B1 ASN 68 HD22 0.01 -0.05 0.04 -0.04 7.74 7.70 2ga4B1 ASN 69 H 0.04 0.15 0.12 -0.55 8.53 8.30 2ga4B1 ASN 69 HA 0.04 0.11 0.47 -0.75 4.76 4.63 2ga4B1 ASN 69 HB2 0.02 -0.06 0.10 -0.04 2.88 2.90 2ga4B1 ASN 69 HB3 0.02 0.06 0.01 -0.04 2.79 2.83 2ga4B1 ASN 69 HD21 0.01 0.00 0.00 -0.04 7.03 7.01 2ga4B1 ASN 69 HD22 0.02 -0.01 0.02 -0.04 7.74 7.72 2ga4B1 ASP 70 H 0.02 0.03 -0.24 -0.55 8.40 7.66 2ga4B1 ASP 70 HA 0.02 0.45 0.88 -0.75 4.63 5.22 2ga4B1 ASP 70 HB2 0.01 -0.04 0.01 -0.04 2.71 2.65 2ga4B1 ASP 70 HB3 0.01 0.04 0.03 -0.04 2.70 2.74