============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 4 1.000 49.536 15.592 12.641 -99.200 -91.000 PHE 27 1.000 60.079 34.589 8.987 -99.200 -91.000 HIS 28 0.900 57.149 28.514 2.735 -99.200 -91.000 HIS 29 0.900 50.947 31.118 3.535 -99.200 -91.000 PHE 43 1.000 58.104 20.315 10.662 -99.200 -91.000 HIS 46 0.900 58.218 23.317 -2.034 -99.200 -91.000 TYR 57 0.840 46.596 23.275 24.357 -99.200 -91.000 HIS 62 0.900 59.164 15.342 20.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gtnG1 ASN 6 HA 0.03 -0.05 0.12 -0.75 4.76 4.11 1gtnG1 ASN 6 HB2 0.03 -0.04 0.12 -0.04 2.88 2.95 1gtnG1 ASN 6 HB3 0.03 -0.01 0.07 -0.04 2.79 2.84 1gtnG1 ASN 6 HD21 0.03 -0.01 -0.00 -0.04 7.03 7.01 1gtnG1 ASN 6 HD22 0.03 0.01 0.01 -0.04 7.74 7.75 1gtnG1 SER 7 H 0.06 0.04 0.10 -0.55 8.46 8.12 1gtnG1 SER 7 HA 0.06 0.07 0.16 -0.75 4.49 4.02 1gtnG1 SER 7 HB2 0.13 -0.11 0.17 -0.04 3.95 4.09 1gtnG1 SER 7 HB3 0.07 -0.05 0.08 -0.04 3.93 3.99 1gtnG1 ASP 8 H 0.12 0.03 0.18 -0.55 8.40 8.19 1gtnG1 ASP 8 HA 0.02 0.13 0.46 -0.75 4.63 4.49 1gtnG1 ASP 8 HB2 0.14 -0.03 0.17 -0.04 2.71 2.94 1gtnG1 ASP 8 HB3 0.08 0.03 -0.01 -0.04 2.70 2.76 1gtnG1 PHE 9 H -0.42 0.24 0.27 -0.55 8.34 7.88 1gtnG1 PHE 9 HA -0.14 0.18 0.88 -0.75 4.62 4.80 1gtnG1 PHE 9 HB2 -0.06 0.01 -0.23 -0.04 3.15 2.83 1gtnG1 PHE 9 HB3 -0.03 0.07 -0.27 -0.04 3.06 2.79 1gtnG1 PHE 9 HD2 -0.02 0.08 -0.33 -0.04 7.28 6.97 1gtnG1 PHE 9 HE2 -0.01 0.00 -0.11 -0.04 7.38 7.22 1gtnG1 PHE 9 HZ -0.01 -0.00 -0.08 -0.04 7.32 7.19 1gtnG1 VAL 10 H 0.05 0.65 0.33 -0.55 8.24 8.72 1gtnG1 VAL 10 HA -0.06 0.22 1.03 -0.75 4.13 4.57 1gtnG1 VAL 10 HB -0.04 0.08 0.07 -0.04 2.12 2.19 1gtnG1 VAL 10 HG13 -0.16 0.00 -0.13 -0.04 0.97 0.64 1gtnG1 VAL 10 HG23 -0.07 0.00 -0.18 -0.04 0.95 0.66 1gtnG1 VAL 11 H 0.05 0.56 0.36 -0.55 8.24 8.67 1gtnG1 VAL 11 HA 0.09 0.23 1.00 -0.75 4.13 4.70 1gtnG1 VAL 11 HB 0.10 -0.10 0.20 -0.04 2.12 2.28 1gtnG1 VAL 11 HG13 0.08 0.00 -0.11 -0.04 0.97 0.90 1gtnG1 VAL 11 HG23 0.24 0.01 -0.07 -0.04 0.95 1.09 1gtnG1 ILE 12 H 0.04 0.61 0.31 -0.55 8.25 8.67 1gtnG1 ILE 12 HA 0.05 0.30 1.03 -0.75 4.18 4.81 1gtnG1 ILE 12 HB 0.02 -0.04 0.08 -0.04 1.89 1.90 1gtnG1 ILE 12 HG12 -0.00 -0.01 -0.20 -0.04 1.49 1.23 1gtnG1 ILE 12 HG13 0.01 0.03 -0.80 -0.04 1.21 0.41 1gtnG1 ILE 12 HG23 0.02 -0.02 -0.29 -0.04 0.93 0.60 1gtnG1 ILE 12 HD13 -0.02 0.01 -0.20 -0.04 0.88 0.63 1gtnG1 LYS 13 H 0.11 0.72 0.28 -0.55 8.42 8.98 1gtnG1 LYS 13 HA 0.04 0.32 1.10 -0.75 4.32 5.03 1gtnG1 LYS 13 HB2 0.06 -0.02 0.02 -0.04 1.87 1.89 1gtnG1 LYS 13 HB3 0.11 -0.06 0.17 -0.04 1.79 1.96 1gtnG1 LYS 13 HG2 0.02 -0.03 -0.36 -0.04 1.46 1.06 1gtnG1 LYS 13 HG3 0.02 0.16 -0.16 -0.04 1.46 1.43 1gtnG1 LYS 13 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.59 1gtnG1 LYS 13 HD3 -0.05 -0.06 -0.05 -0.04 1.68 1.48 1gtnG1 LYS 13 HE2 -0.03 -0.01 -0.07 -0.04 2.99 2.85 1gtnG1 LYS 13 HE3 -0.02 0.07 -0.01 -0.04 2.99 2.99 1gtnG1 ALA 14 H 0.03 0.55 0.14 -0.55 8.40 8.57 1gtnG1 ALA 14 HA 0.03 0.06 0.62 -0.75 4.34 4.30 1gtnG1 ALA 14 HB3 0.02 0.06 -0.02 -0.04 1.41 1.43 1gtnG1 LEU 15 H 0.03 0.71 0.42 -0.55 8.37 8.98 1gtnG1 LEU 15 HA 0.02 0.13 0.69 -0.75 4.35 4.43 1gtnG1 LEU 15 HB2 0.04 0.04 -0.12 -0.04 1.64 1.56 1gtnG1 LEU 15 HB3 0.03 -0.03 0.11 -0.04 1.64 1.71 1gtnG1 LEU 15 HG 0.08 0.01 -0.10 -0.04 1.64 1.59 1gtnG1 LEU 15 HD13 0.10 -0.00 -0.15 -0.04 0.93 0.84 1gtnG1 LEU 15 HD23 -0.00 0.01 -0.09 -0.04 0.89 0.77 1gtnG1 GLU 16 H 0.02 0.27 -0.05 -0.55 8.60 8.29 1gtnG1 GLU 16 HA 0.01 0.11 0.47 -0.75 4.29 4.12 1gtnG1 GLU 16 HB2 0.01 -0.05 0.20 -0.04 2.09 2.20 1gtnG1 GLU 16 HB3 0.01 0.07 -0.06 -0.04 1.99 1.97 1gtnG1 GLU 16 HG2 0.01 -0.06 -0.08 -0.04 2.34 2.17 1gtnG1 GLU 16 HG3 0.01 0.44 -0.26 -0.04 2.34 2.49 1gtnG1 ASP 17 H 0.01 0.15 0.17 -0.55 8.40 8.17 1gtnG1 ASP 17 HA 0.01 -0.05 0.66 -0.75 4.63 4.50 1gtnG1 ASP 17 HB2 0.00 0.04 0.14 -0.04 2.71 2.86 1gtnG1 ASP 17 HB3 0.00 0.06 0.11 -0.04 2.70 2.82 1gtnG1 GLY 18 H 0.00 0.12 0.20 -0.55 8.43 8.21 1gtnG1 GLY 18 HA2 0.00 -0.01 0.28 -0.51 4.01 3.77 1gtnG1 GLY 18 HA3 0.00 0.02 0.31 -0.51 4.01 3.83 1gtnG1 VAL 19 H 0.01 0.36 -0.07 -0.55 8.24 7.99 1gtnG1 VAL 19 HA 0.01 0.17 0.65 -0.75 4.13 4.20 1gtnG1 VAL 19 HB 0.01 -0.03 0.04 -0.04 2.12 2.10 1gtnG1 VAL 19 HG13 0.01 0.02 -0.33 -0.04 0.97 0.63 1gtnG1 VAL 19 HG23 0.02 -0.02 -0.15 -0.04 0.95 0.76 1gtnG1 ASN 20 H 0.01 0.70 0.32 -0.55 8.53 9.02 1gtnG1 ASN 20 HA -0.00 0.21 0.92 -0.75 4.76 5.13 1gtnG1 ASN 20 HB2 0.02 0.02 0.12 -0.04 2.88 3.00 1gtnG1 ASN 20 HB3 0.02 -0.05 -0.07 -0.04 2.79 2.65 1gtnG1 ASN 20 HD21 0.00 -0.02 -0.10 -0.04 7.03 6.87 1gtnG1 ASN 20 HD22 0.01 -0.01 -0.06 -0.04 7.74 7.64 1gtnG1 VAL 21 H -0.01 0.72 0.21 -0.55 8.24 8.61 1gtnG1 VAL 21 HA -0.02 0.21 1.03 -0.75 4.13 4.60 1gtnG1 VAL 21 HB 0.01 -0.03 0.16 -0.04 2.12 2.21 1gtnG1 VAL 21 HG13 -0.02 -0.00 -0.17 -0.04 0.97 0.73 1gtnG1 VAL 21 HG23 0.00 0.01 -0.20 -0.04 0.95 0.72 1gtnG1 ILE 22 H -0.06 0.86 0.33 -0.55 8.25 8.83 1gtnG1 ILE 22 HA -0.10 0.24 0.99 -0.75 4.18 4.57 1gtnG1 ILE 22 HB -0.21 -0.05 0.12 -0.04 1.89 1.71 1gtnG1 ILE 22 HG12 0.03 -0.03 -0.19 -0.04 1.49 1.26 1gtnG1 ILE 22 HG13 -0.01 0.02 -0.31 -0.04 1.21 0.87 1gtnG1 ILE 22 HG23 -0.40 0.02 -0.13 -0.04 0.93 0.38 1gtnG1 ILE 22 HD13 0.22 -0.01 -0.12 -0.04 0.88 0.93 1gtnG1 GLY 23 H -0.21 0.48 0.38 -0.55 8.43 8.52 1gtnG1 GLY 23 HA2 -0.10 0.18 0.84 -0.51 4.01 4.42 1gtnG1 GLY 23 HA3 -0.28 -0.03 0.38 -0.51 4.01 3.58 1gtnG1 LEU 24 H -0.02 0.74 0.45 -0.55 8.37 8.99 1gtnG1 LEU 24 HA -0.09 0.24 1.08 -0.75 4.35 4.83 1gtnG1 LEU 24 HB2 -0.02 -0.05 0.11 -0.04 1.64 1.64 1gtnG1 LEU 24 HB3 -0.01 0.06 -0.02 -0.04 1.64 1.64 1gtnG1 LEU 24 HG -0.33 -0.01 -0.20 -0.04 1.64 1.06 1gtnG1 LEU 24 HD13 -0.34 -0.04 -0.42 -0.04 0.93 0.09 1gtnG1 LEU 24 HD23 -0.06 -0.01 -0.15 -0.04 0.89 0.63 1gtnG1 THR 25 H 0.15 0.45 0.34 -0.55 8.28 8.67 1gtnG1 THR 25 HA 0.18 0.27 0.60 -0.75 4.39 4.69 1gtnG1 THR 25 HB 0.07 0.12 0.06 -0.04 4.32 4.53 1gtnG1 THR 25 HG23 0.20 0.05 -0.03 -0.04 1.22 1.40 1gtnG1 ARG 26 H 0.04 0.44 0.21 -0.55 8.46 8.60 1gtnG1 ARG 26 HA 0.02 0.02 0.59 -0.75 4.34 4.21 1gtnG1 ARG 26 HB2 0.00 -0.06 -0.19 -0.04 1.90 1.61 1gtnG1 ARG 26 HB3 -0.06 0.12 0.11 -0.04 1.80 1.93 1gtnG1 ARG 26 HG2 -0.04 -0.05 -0.17 -0.04 1.67 1.38 1gtnG1 ARG 26 HG3 -0.02 -0.08 0.07 -0.04 1.67 1.61 1gtnG1 ARG 26 HD2 -0.07 0.04 0.04 -0.04 3.22 3.19 1gtnG1 ARG 26 HD3 -0.04 -0.08 -0.01 -0.04 3.22 3.06 1gtnG1 GLY 27 H -0.00 0.14 0.17 -0.55 8.43 8.19 1gtnG1 GLY 27 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.75 1gtnG1 GLY 27 HA3 -0.00 0.16 0.88 -0.51 4.01 4.54 1gtnG1 ALA 28 H 0.00 0.11 0.15 -0.55 8.40 8.12 1gtnG1 ALA 28 HA 0.00 0.09 0.29 -0.75 4.34 3.97 1gtnG1 ALA 28 HB3 0.01 -0.00 0.09 -0.04 1.41 1.46 1gtnG1 ASP 29 H 0.02 0.04 -0.24 -0.55 8.40 7.67 1gtnG1 ASP 29 HA 0.03 0.17 0.87 -0.75 4.63 4.95 1gtnG1 ASP 29 HB2 0.04 -0.01 -0.02 -0.04 2.71 2.67 1gtnG1 ASP 29 HB3 0.04 0.02 -0.06 -0.04 2.70 2.66 1gtnG1 THR 30 H 0.05 0.16 0.07 -0.55 8.28 8.01 1gtnG1 THR 30 HA 0.07 0.27 0.92 -0.75 4.39 4.89 1gtnG1 THR 30 HB 0.06 -0.04 0.14 -0.04 4.32 4.43 1gtnG1 THR 30 HG23 0.05 0.00 -0.09 -0.04 1.22 1.14 1gtnG1 ARG 31 H 0.12 0.25 0.18 -0.55 8.46 8.46 1gtnG1 ARG 31 HA 0.26 0.13 0.56 -0.75 4.34 4.54 1gtnG1 ARG 31 HB2 0.15 -0.00 0.11 -0.04 1.90 2.12 1gtnG1 ARG 31 HB3 0.11 0.05 -0.11 -0.04 1.80 1.80 1gtnG1 ARG 31 HG2 0.10 -0.02 -0.17 -0.04 1.67 1.54 1gtnG1 ARG 31 HG3 0.16 -0.05 -0.27 -0.04 1.67 1.47 1gtnG1 ARG 31 HD2 0.12 0.16 -0.08 -0.04 3.22 3.38 1gtnG1 ARG 31 HD3 0.08 -0.03 -0.06 -0.04 3.22 3.17 1gtnG1 PHE 32 H 0.54 0.15 0.13 -0.55 8.34 8.60 1gtnG1 PHE 32 HA -0.02 0.25 0.68 -0.75 4.62 4.78 1gtnG1 PHE 32 HB2 -0.00 -0.01 0.13 -0.04 3.15 3.23 1gtnG1 PHE 32 HB3 -0.04 0.00 -0.08 -0.04 3.06 2.90 1gtnG1 PHE 32 HD2 -0.01 -0.09 -0.07 -0.04 7.28 7.07 1gtnG1 PHE 32 HE2 -0.00 0.01 -0.09 -0.04 7.38 7.25 1gtnG1 PHE 32 HZ 0.00 0.01 -0.08 -0.04 7.32 7.20 1gtnG1 HIS 33 H -0.22 0.46 0.30 -0.55 8.41 8.40 1gtnG1 HIS 33 HA 0.11 0.25 1.08 -0.75 4.63 5.32 1gtnG1 HIS 33 HB2 0.08 -0.02 0.07 -0.04 3.26 3.35 1gtnG1 HIS 33 HB3 0.09 0.01 -0.05 -0.04 3.20 3.20 1gtnG1 HIS 33 HD2 0.06 0.01 -0.35 -0.04 6.97 6.65 1gtnG1 HIS 33 HE1 0.04 -0.04 -0.11 -0.04 7.75 7.60 1gtnG1 HIS 34 H -0.27 0.22 0.22 -0.55 8.41 8.03 1gtnG1 HIS 34 HA 0.01 0.17 0.73 -0.75 4.63 4.79 1gtnG1 HIS 34 HB2 0.09 0.09 -0.18 -0.04 3.26 3.22 1gtnG1 HIS 34 HB3 -0.13 -0.07 -0.00 -0.04 3.20 2.95 1gtnG1 HIS 34 HD2 -0.03 -0.02 -0.22 -0.04 6.97 6.66 1gtnG1 HIS 34 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 1gtnG1 SER 35 H -0.65 0.28 0.08 -0.55 8.46 7.62 1gtnG1 SER 35 HA -0.12 0.22 0.78 -0.75 4.49 4.62 1gtnG1 SER 35 HB2 -0.00 0.01 -0.15 -0.04 3.95 3.76 1gtnG1 SER 35 HB3 -0.12 -0.00 0.06 -0.04 3.93 3.83 1gtnG1 GLU 36 H -0.04 0.64 0.20 -0.55 8.60 8.86 1gtnG1 GLU 36 HA 0.00 0.09 0.74 -0.75 4.29 4.37 1gtnG1 GLU 36 HB2 0.28 -0.02 0.02 -0.04 2.09 2.33 1gtnG1 GLU 36 HB3 0.07 0.00 0.17 -0.04 1.99 2.19 1gtnG1 GLU 36 HG2 0.07 -0.02 -0.03 -0.04 2.34 2.32 1gtnG1 GLU 36 HG3 0.05 0.05 -0.17 -0.04 2.34 2.23 1gtnG1 LYS 37 H -0.01 0.15 0.17 -0.55 8.42 8.17 1gtnG1 LYS 37 HA -0.01 0.32 0.88 -0.75 4.32 4.76 1gtnG1 LYS 37 HB2 -0.01 -0.02 0.10 -0.04 1.87 1.90 1gtnG1 LYS 37 HB3 -0.00 -0.06 -0.11 -0.04 1.79 1.58 1gtnG1 LYS 37 HG2 -0.00 0.12 -0.16 -0.04 1.46 1.37 1gtnG1 LYS 37 HG3 -0.02 -0.03 -0.13 -0.04 1.46 1.24 1gtnG1 LYS 37 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 1gtnG1 LYS 37 HD3 -0.00 -0.07 -0.05 -0.04 1.68 1.52 1gtnG1 LYS 37 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.92 1gtnG1 LYS 37 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.86 1gtnG1 LEU 38 H 0.00 0.88 0.29 -0.55 8.37 8.99 1gtnG1 LEU 38 HA 0.01 0.15 0.95 -0.75 4.35 4.70 1gtnG1 LEU 38 HB2 0.01 -0.07 0.02 -0.04 1.64 1.55 1gtnG1 LEU 38 HB3 0.01 0.07 -0.04 -0.04 1.64 1.65 1gtnG1 LEU 38 HG 0.01 0.05 -0.30 -0.04 1.64 1.36 1gtnG1 LEU 38 HD13 0.01 -0.00 -0.20 -0.04 0.93 0.70 1gtnG1 LEU 38 HD23 0.01 0.05 -0.28 -0.04 0.89 0.63 1gtnG1 ASP 39 H 0.01 0.18 0.13 -0.55 8.40 8.16 1gtnG1 ASP 39 HA 0.01 -0.00 1.03 -0.75 4.63 4.91 1gtnG1 ASP 39 HB2 0.00 0.06 0.08 -0.04 2.71 2.81 1gtnG1 ASP 39 HB3 0.00 0.01 0.11 -0.04 2.70 2.78 1gtnG1 LYS 40 H 0.00 0.02 -0.04 -0.55 8.42 7.85 1gtnG1 LYS 40 HA 0.01 0.15 -0.09 -0.75 4.32 3.64 1gtnG1 LYS 40 HB2 0.00 -0.19 -0.16 -0.04 1.87 1.48 1gtnG1 LYS 40 HB3 0.00 -0.02 0.05 -0.04 1.79 1.78 1gtnG1 LYS 40 HG2 -0.00 0.00 -0.26 -0.04 1.46 1.16 1gtnG1 LYS 40 HG3 0.00 0.10 -0.23 -0.04 1.46 1.30 1gtnG1 LYS 40 HD2 0.00 -0.05 -0.05 -0.04 1.69 1.56 1gtnG1 LYS 40 HD3 0.00 -0.05 -0.03 -0.04 1.68 1.55 1gtnG1 LYS 40 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 1gtnG1 LYS 40 HE3 0.00 0.20 0.02 -0.04 2.99 3.18 1gtnG1 GLY 41 H 0.01 0.78 0.30 -0.55 8.43 8.97 1gtnG1 GLY 41 HA2 -0.00 0.01 0.35 -0.51 4.01 3.85 1gtnG1 GLY 41 HA3 -0.00 0.07 0.51 -0.51 4.01 4.08 1gtnG1 GLU 42 H 0.01 0.51 -0.18 -0.55 8.60 8.40 1gtnG1 GLU 42 HA 0.00 0.06 0.62 -0.75 4.29 4.21 1gtnG1 GLU 42 HB2 0.01 -0.05 0.09 -0.04 2.09 2.10 1gtnG1 GLU 42 HB3 0.01 0.04 0.05 -0.04 1.99 2.04 1gtnG1 GLU 42 HG2 0.00 0.03 0.01 -0.04 2.34 2.34 1gtnG1 GLU 42 HG3 0.00 0.12 -0.10 -0.04 2.34 2.32 1gtnG1 VAL 43 H 0.00 0.17 0.23 -0.55 8.24 8.09 1gtnG1 VAL 43 HA 0.02 0.30 1.07 -0.75 4.13 4.77 1gtnG1 VAL 43 HB 0.00 -0.03 0.12 -0.04 2.12 2.17 1gtnG1 VAL 43 HG13 0.02 -0.03 -0.24 -0.04 0.97 0.68 1gtnG1 VAL 43 HG23 0.02 0.02 -0.11 -0.04 0.95 0.84 1gtnG1 LEU 44 H 0.02 0.64 0.31 -0.55 8.37 8.79 1gtnG1 LEU 44 HA -0.00 0.17 0.87 -0.75 4.35 4.63 1gtnG1 LEU 44 HB2 0.01 0.02 -0.06 -0.04 1.64 1.57 1gtnG1 LEU 44 HB3 0.01 -0.01 0.09 -0.04 1.64 1.69 1gtnG1 LEU 44 HG -0.01 0.00 -0.35 -0.04 1.64 1.24 1gtnG1 LEU 44 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 1gtnG1 LEU 44 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 1gtnG1 ILE 45 H -0.03 0.23 0.08 -0.55 8.25 7.99 1gtnG1 ILE 45 HA 0.02 0.28 1.01 -0.75 4.18 4.74 1gtnG1 ILE 45 HB -0.12 -0.01 0.13 -0.04 1.89 1.84 1gtnG1 ILE 45 HG12 -0.06 0.02 -0.09 -0.04 1.49 1.31 1gtnG1 ILE 45 HG13 -0.01 -0.01 -0.41 -0.04 1.21 0.75 1gtnG1 ILE 45 HG23 -0.27 0.00 -0.14 -0.04 0.93 0.48 1gtnG1 ILE 45 HD13 -0.05 0.01 -0.10 -0.04 0.88 0.70 1gtnG1 ALA 46 H 0.03 0.65 0.26 -0.55 8.40 8.79 1gtnG1 ALA 46 HA -0.04 0.18 0.98 -0.75 4.34 4.71 1gtnG1 ALA 46 HB3 -0.05 0.00 -0.10 -0.04 1.41 1.21 1gtnG1 GLN 47 H -0.03 0.11 0.16 -0.55 8.47 8.16 1gtnG1 GLN 47 HA 0.02 0.14 0.74 -0.75 4.36 4.50 1gtnG1 GLN 47 HB2 0.02 -0.13 0.02 -0.04 2.15 2.02 1gtnG1 GLN 47 HB3 0.07 0.29 -0.02 -0.04 2.02 2.32 1gtnG1 GLN 47 HG2 0.13 0.12 -0.16 -0.04 2.40 2.45 1gtnG1 GLN 47 HG3 0.01 -0.09 -0.09 -0.04 2.39 2.17 1gtnG1 GLN 47 HE21 0.05 -0.08 -0.03 -0.04 6.97 6.86 1gtnG1 GLN 47 HE22 0.10 0.23 -0.09 -0.04 7.69 7.89 1gtnG1 PHE 48 H 0.03 0.54 0.25 -0.55 8.34 8.61 1gtnG1 PHE 48 HA 0.04 0.14 0.86 -0.75 4.62 4.90 1gtnG1 PHE 48 HB2 0.02 -0.06 0.15 -0.04 3.15 3.21 1gtnG1 PHE 48 HB3 0.01 0.07 0.09 -0.04 3.06 3.20 1gtnG1 PHE 48 HD2 0.00 0.07 -0.11 -0.04 7.28 7.21 1gtnG1 PHE 48 HE2 -0.02 -0.12 -0.25 -0.04 7.38 6.94 1gtnG1 PHE 48 HZ -0.02 -0.03 -0.08 -0.04 7.32 7.15 1gtnG1 THR 49 H 0.21 0.61 0.29 -0.55 8.28 8.83 1gtnG1 THR 49 HA 0.09 0.20 0.81 -0.75 4.39 4.73 1gtnG1 THR 49 HB 0.08 -0.04 0.14 -0.04 4.32 4.46 1gtnG1 THR 49 HG23 0.06 0.10 -0.38 -0.04 1.22 0.96 1gtnG1 GLU 50 H 0.05 0.17 0.15 -0.55 8.60 8.41 1gtnG1 GLU 50 HA -0.07 0.12 0.44 -0.75 4.29 4.03 1gtnG1 GLU 50 HB2 -0.04 0.02 0.15 -0.04 2.09 2.18 1gtnG1 GLU 50 HB3 -0.08 -0.04 0.10 -0.04 1.99 1.94 1gtnG1 GLU 50 HG2 -0.45 0.03 -0.11 -0.04 2.34 1.78 1gtnG1 GLU 50 HG3 -0.14 0.01 0.06 -0.04 2.34 2.24 1gtnG1 HIS 51 H 0.11 -0.01 -0.20 -0.55 8.41 7.76 1gtnG1 HIS 51 HA -0.06 0.21 0.79 -0.75 4.63 4.82 1gtnG1 HIS 51 HB2 -0.12 -0.02 0.04 -0.04 3.26 3.12 1gtnG1 HIS 51 HB3 -0.34 0.03 0.05 -0.04 3.20 2.90 1gtnG1 HIS 51 HD2 -0.10 0.03 0.00 -0.04 6.97 6.86 1gtnG1 HIS 51 HE1 -0.03 0.01 -0.03 -0.04 7.75 7.67 1gtnG1 THR 52 H 0.13 -0.02 -0.18 -0.55 8.28 7.66 1gtnG1 THR 52 HA 0.24 0.46 1.05 -0.75 4.39 5.38 1gtnG1 THR 52 HB 0.16 -0.05 0.21 -0.04 4.32 4.59 1gtnG1 THR 52 HG23 0.14 -0.00 -0.06 -0.04 1.22 1.26 1gtnG1 SER 53 H 0.13 0.44 0.11 -0.55 8.46 8.60 1gtnG1 SER 53 HA 0.11 0.17 0.98 -0.75 4.49 5.01 1gtnG1 SER 53 HB2 -0.05 -0.02 0.15 -0.04 3.95 3.99 1gtnG1 SER 53 HB3 0.01 0.00 -0.02 -0.04 3.93 3.89 1gtnG1 ALA 54 H 0.17 0.24 0.13 -0.55 8.40 8.39 1gtnG1 ALA 54 HA 0.31 0.09 0.33 -0.75 4.34 4.32 1gtnG1 ALA 54 HB3 0.03 0.04 0.00 -0.04 1.41 1.44 1gtnG1 ILE 55 H 0.19 0.24 0.11 -0.55 8.25 8.24 1gtnG1 ILE 55 HA -0.04 0.39 1.06 -0.75 4.18 4.83 1gtnG1 ILE 55 HB -0.03 -0.03 -0.01 -0.04 1.89 1.77 1gtnG1 ILE 55 HG12 -0.09 0.03 -0.18 -0.04 1.49 1.21 1gtnG1 ILE 55 HG13 -0.02 -0.15 -0.62 -0.04 1.21 0.38 1gtnG1 ILE 55 HG23 -0.07 -0.00 -0.28 -0.04 0.93 0.54 1gtnG1 ILE 55 HD13 -0.50 0.02 -0.25 -0.04 0.88 0.11 1gtnG1 LYS 56 H -0.10 0.62 0.30 -0.55 8.42 8.69 1gtnG1 LYS 56 HA -0.02 0.16 0.91 -0.75 4.32 4.61 1gtnG1 LYS 56 HB2 -0.07 0.03 -0.06 -0.04 1.87 1.74 1gtnG1 LYS 56 HB3 -0.18 -0.00 0.03 -0.04 1.79 1.60 1gtnG1 LYS 56 HG2 -0.00 -0.06 -0.21 -0.04 1.46 1.14 1gtnG1 LYS 56 HG3 -0.00 0.08 -0.38 -0.04 1.46 1.12 1gtnG1 LYS 56 HD2 0.05 0.02 -0.11 -0.04 1.69 1.61 1gtnG1 LYS 56 HD3 0.02 0.02 -0.06 -0.04 1.68 1.62 1gtnG1 LYS 56 HE2 0.06 -0.00 -0.10 -0.04 2.99 2.91 1gtnG1 LYS 56 HE3 0.23 -0.03 -0.10 -0.04 2.99 3.05 1gtnG1 VAL 57 H -0.01 0.21 0.13 -0.55 8.24 8.02 1gtnG1 VAL 57 HA -0.01 0.35 1.12 -0.75 4.13 4.84 1gtnG1 VAL 57 HB -0.00 -0.02 0.04 -0.04 2.12 2.09 1gtnG1 VAL 57 HG13 0.00 0.01 -0.24 -0.04 0.97 0.70 1gtnG1 VAL 57 HG23 -0.01 0.00 -0.21 -0.04 0.95 0.69 1gtnG1 ARG 58 H 0.01 0.61 0.29 -0.55 8.46 8.82 1gtnG1 ARG 58 HA 0.02 0.20 1.00 -0.75 4.34 4.80 1gtnG1 ARG 58 HB2 0.03 -0.01 0.14 -0.04 1.90 2.02 1gtnG1 ARG 58 HB3 0.02 -0.00 -0.07 -0.04 1.80 1.71 1gtnG1 ARG 58 HG2 0.03 0.05 -0.00 -0.04 1.67 1.71 1gtnG1 ARG 58 HG3 0.05 -0.02 -0.21 -0.04 1.67 1.45 1gtnG1 ARG 58 HD2 0.05 -0.00 -0.05 -0.04 3.22 3.18 1gtnG1 ARG 58 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.17 1gtnG1 GLY 59 H 0.02 0.16 -0.03 -0.55 8.43 8.03 1gtnG1 GLY 59 HA2 0.01 -0.03 0.27 -0.51 4.01 3.75 1gtnG1 GLY 59 HA3 0.01 0.21 0.70 -0.51 4.01 4.43 1gtnG1 LYS 60 H 0.02 0.14 0.03 -0.55 8.42 8.05 1gtnG1 LYS 60 HA 0.02 0.32 0.41 -0.75 4.32 4.32 1gtnG1 LYS 60 HB2 0.02 -0.07 0.13 -0.04 1.87 1.90 1gtnG1 LYS 60 HB3 0.02 -0.07 0.06 -0.04 1.79 1.76 1gtnG1 LYS 60 HG2 0.04 0.08 -0.03 -0.04 1.46 1.51 1gtnG1 LYS 60 HG3 0.02 -0.01 0.11 -0.04 1.46 1.55 1gtnG1 LYS 60 HD2 0.02 -0.02 0.00 -0.04 1.69 1.64 1gtnG1 LYS 60 HD3 0.02 0.04 -0.06 -0.04 1.68 1.64 1gtnG1 LYS 60 HE2 0.02 0.01 -0.00 -0.04 2.99 2.97 1gtnG1 LYS 60 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1gtnG1 ALA 61 H 0.03 0.46 0.28 -0.55 8.40 8.63 1gtnG1 ALA 61 HA 0.06 0.09 0.85 -0.75 4.34 4.59 1gtnG1 ALA 61 HB3 0.03 -0.00 -0.24 -0.04 1.41 1.16 1gtnG1 TYR 62 H 0.16 0.66 0.32 -0.55 8.29 8.88 1gtnG1 TYR 62 HA 0.01 0.13 0.96 -0.75 4.56 4.91 1gtnG1 TYR 62 HB2 0.01 -0.00 0.08 -0.04 3.06 3.10 1gtnG1 TYR 62 HB3 0.01 -0.05 0.19 -0.04 2.98 3.08 1gtnG1 TYR 62 HD2 0.01 -0.03 -0.11 -0.04 7.15 6.98 1gtnG1 TYR 62 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.74 1gtnG1 ILE 63 H -0.33 0.59 0.41 -0.55 8.25 8.37 1gtnG1 ILE 63 HA -0.02 0.39 1.18 -0.75 4.18 4.97 1gtnG1 ILE 63 HB -0.10 0.10 0.14 -0.04 1.89 2.00 1gtnG1 ILE 63 HG12 -0.01 0.02 -0.16 -0.04 1.49 1.30 1gtnG1 ILE 63 HG13 -0.02 -0.15 -0.60 -0.04 1.21 0.41 1gtnG1 ILE 63 HG23 -0.04 0.00 -0.17 -0.04 0.93 0.68 1gtnG1 ILE 63 HD13 -0.02 -0.02 -0.16 -0.04 0.88 0.64 1gtnG1 GLN 64 H -0.00 0.52 0.39 -0.55 8.47 8.83 1gtnG1 GLN 64 HA -0.07 0.26 0.97 -0.75 4.36 4.77 1gtnG1 GLN 64 HB2 0.06 -0.09 0.17 -0.04 2.15 2.25 1gtnG1 GLN 64 HB3 0.01 0.06 0.04 -0.04 2.02 2.09 1gtnG1 GLN 64 HG2 0.07 0.03 -0.06 -0.04 2.40 2.40 1gtnG1 GLN 64 HG3 0.09 -0.06 -0.29 -0.04 2.39 2.10 1gtnG1 GLN 64 HE21 0.12 -0.00 -0.05 -0.04 6.97 6.99 1gtnG1 GLN 64 HE22 0.21 0.00 -0.06 -0.04 7.69 7.80 1gtnG1 THR 65 H -0.07 0.65 0.31 -0.55 8.28 8.62 1gtnG1 THR 65 HA -0.17 0.24 0.58 -0.75 4.39 4.29 1gtnG1 THR 65 HB -0.17 0.01 0.24 -0.04 4.32 4.36 1gtnG1 THR 65 HG23 -0.05 0.04 -0.15 -0.04 1.22 1.02 1gtnG1 ARG 66 H -0.29 0.20 0.18 -0.55 8.46 8.01 1gtnG1 ARG 66 HA -0.15 0.10 0.54 -0.75 4.34 4.07 1gtnG1 ARG 66 HB2 -0.25 0.01 0.19 -0.04 1.90 1.81 1gtnG1 ARG 66 HB3 -0.40 -0.01 0.06 -0.04 1.80 1.41 1gtnG1 ARG 66 HG2 -0.06 0.02 -0.02 -0.04 1.67 1.56 1gtnG1 ARG 66 HG3 -0.09 0.02 0.14 -0.04 1.67 1.70 1gtnG1 ARG 66 HD2 -0.04 0.02 0.03 -0.04 3.22 3.18 1gtnG1 ARG 66 HD3 -0.11 0.01 0.05 -0.04 3.22 3.13 1gtnG1 HIS 67 H -0.33 0.00 -0.32 -0.55 8.41 7.22 1gtnG1 HIS 67 HA -0.03 0.22 0.86 -0.75 4.63 4.93 1gtnG1 HIS 67 HB2 -0.03 0.01 -0.04 -0.04 3.26 3.17 1gtnG1 HIS 67 HB3 -0.02 0.02 0.14 -0.04 3.20 3.29 1gtnG1 HIS 67 HD2 -0.02 0.02 -0.02 -0.04 6.97 6.90 1gtnG1 HIS 67 HE1 -0.02 0.02 -0.04 -0.04 7.75 7.66 1gtnG1 GLY 68 H -0.03 0.51 -0.18 -0.55 8.43 8.18 1gtnG1 GLY 68 HA2 -0.01 0.01 0.27 -0.51 4.01 3.78 1gtnG1 GLY 68 HA3 0.01 0.26 1.09 -0.51 4.01 4.86 1gtnG1 VAL 69 H -0.04 0.12 0.22 -0.55 8.24 7.99 1gtnG1 VAL 69 HA -0.15 0.41 1.19 -0.75 4.13 4.82 1gtnG1 VAL 69 HB -0.54 0.08 0.15 -0.04 2.12 1.77 1gtnG1 VAL 69 HG13 -0.00 -0.02 -0.00 -0.04 0.97 0.90 1gtnG1 VAL 69 HG23 -0.11 -0.02 -0.06 -0.04 0.95 0.71 1gtnG1 ILE 70 H -0.20 0.67 0.40 -0.55 8.25 8.58 1gtnG1 ILE 70 HA -0.08 0.08 0.44 -0.75 4.18 3.86 1gtnG1 ILE 70 HB -0.04 0.05 -0.11 -0.04 1.89 1.75 1gtnG1 ILE 70 HG12 -0.02 -0.02 -0.07 -0.04 1.49 1.33 1gtnG1 ILE 70 HG13 -0.04 -0.00 0.06 -0.04 1.21 1.19 1gtnG1 ILE 70 HG23 -0.05 -0.01 -0.15 -0.04 0.93 0.67 1gtnG1 ILE 70 HD13 -0.02 0.01 0.04 -0.04 0.88 0.87 1gtnG1 GLU 71 H -0.06 0.20 0.15 -0.55 8.60 8.35 1gtnG1 GLU 71 HA -0.07 0.23 1.17 -0.75 4.29 4.87 1gtnG1 GLU 71 HB2 0.02 0.05 0.04 -0.04 2.09 2.16 1gtnG1 GLU 71 HB3 0.01 0.04 0.22 -0.04 1.99 2.22 1gtnG1 GLU 71 HG2 -0.09 -0.07 -0.16 -0.04 2.34 1.99 1gtnG1 GLU 71 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.34 1gtnG1 SER 72 H -0.01 0.33 0.24 -0.55 8.46 8.48 1gtnG1 SER 72 HA 0.00 0.10 0.78 -0.75 4.49 4.62 1gtnG1 SER 72 HB2 0.01 0.09 -0.01 -0.04 3.95 4.00 1gtnG1 SER 72 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 1gtnG1 GLU 73 H 0.01 0.28 0.17 -0.55 8.60 8.51 1gtnG1 GLU 73 HA 0.02 0.05 0.81 -0.75 4.29 4.41 1gtnG1 GLU 73 HB2 0.01 -0.00 0.05 -0.04 2.09 2.11 1gtnG1 GLU 73 HB3 0.01 0.07 0.04 -0.04 1.99 2.07 1gtnG1 GLU 73 HG2 0.02 -0.00 -0.08 -0.04 2.34 2.23 1gtnG1 GLU 73 HG3 0.01 -0.01 -0.71 -0.04 2.34 1.60 1gtnG1 GLY 74 H 0.01 0.07 -0.00 -0.55 8.43 7.96 1gtnG1 GLY 74 HA2 0.01 0.05 0.59 -0.51 4.01 4.15 1gtnG1 GLY 74 HA3 0.01 0.02 0.32 -0.51 4.01 3.84 1gtnG1 LYS 75 H 0.01 0.00 0.05 -0.55 8.42 7.93 1gtnG1 LYS 75 HA 0.01 0.20 0.36 -0.75 4.32 4.14 1gtnG1 LYS 75 HB2 0.01 0.04 0.07 -0.04 1.87 1.94 1gtnG1 LYS 75 HB3 0.01 0.06 0.04 -0.04 1.79 1.85 1gtnG1 LYS 75 HG2 0.01 0.00 0.08 -0.04 1.46 1.50 1gtnG1 LYS 75 HG3 0.01 0.05 0.04 -0.04 1.46 1.51 1gtnG1 LYS 75 HD2 0.01 0.10 0.00 -0.04 1.69 1.77 1gtnG1 LYS 75 HD3 0.01 0.00 0.20 -0.04 1.68 1.85 1gtnG1 LYS 75 HE2 0.01 -0.08 0.04 -0.04 2.99 2.92 1gtnG1 LYS 75 HE3 0.01 0.04 0.02 -0.04 2.99 3.03