============================================================================= 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 6 1.000 25.538 17.317 28.499 -99.200 -91.000 HIS 23 0.900 11.956 -12.856 41.088 -99.200 -91.000 PHE 25 1.000 14.351 -4.830 38.586 -99.200 -91.000 TYR 37 0.840 35.962 19.432 37.026 -99.200 -91.000 PHE 44 1.000 21.527 4.854 40.316 -99.200 -91.000 TRP 55 1.040 21.344 -2.419 44.810 -99.200 -91.000 TRP6 55 1.020 19.990 -0.780 43.768 -99.200 -91.000 PHE 62 1.000 20.203 1.600 37.926 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g5zA1 LYS 3 HA 0.02 0.01 0.21 -0.75 4.32 3.80 2g5zA1 LYS 3 HB2 0.02 0.03 0.05 -0.04 1.87 1.93 2g5zA1 LYS 3 HB3 0.02 -0.02 0.06 -0.04 1.79 1.81 2g5zA1 LYS 3 HG2 0.02 0.01 -0.21 -0.04 1.46 1.24 2g5zA1 LYS 3 HG3 0.02 -0.03 -0.11 -0.04 1.46 1.30 2g5zA1 LYS 3 HD2 0.01 0.01 -0.00 -0.04 1.69 1.66 2g5zA1 LYS 3 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2g5zA1 LYS 3 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 2g5zA1 LYS 3 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93 2g5zA1 GLY 4 H 0.05 0.22 0.12 -0.55 8.43 8.27 2g5zA1 GLY 4 HA2 0.08 0.10 0.44 -0.51 4.01 4.12 2g5zA1 GLY 4 HA3 0.11 0.06 0.34 -0.51 4.01 4.00 2g5zA1 GLU 5 H 0.07 0.17 -0.20 -0.55 8.60 8.09 2g5zA1 GLU 5 HA 0.17 0.08 0.25 -0.75 4.29 4.04 2g5zA1 GLU 5 HB2 0.03 0.01 0.06 -0.04 2.09 2.15 2g5zA1 GLU 5 HB3 0.05 0.04 -0.13 -0.04 1.99 1.91 2g5zA1 GLU 5 HG2 -0.00 0.00 0.02 -0.04 2.34 2.31 2g5zA1 GLU 5 HG3 0.00 0.02 -0.02 -0.04 2.34 2.31 2g5zA1 GLU 6 H 0.06 0.28 -0.54 -0.55 8.60 7.86 2g5zA1 GLU 6 HA 0.04 0.02 0.38 -0.75 4.29 3.98 2g5zA1 GLU 6 HB2 0.02 0.29 0.09 -0.04 2.09 2.46 2g5zA1 GLU 6 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 2g5zA1 GLU 6 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 2g5zA1 GLU 6 HG3 0.02 -0.05 -0.01 -0.04 2.34 2.26 2g5zA1 LEU 7 H 0.07 0.57 -0.39 -0.55 8.37 8.08 2g5zA1 LEU 7 HA -0.10 0.07 0.51 -0.75 4.35 4.07 2g5zA1 LEU 7 HB2 -0.40 0.07 0.04 -0.04 1.64 1.32 2g5zA1 LEU 7 HB3 -0.30 -0.04 0.15 -0.04 1.64 1.40 2g5zA1 LEU 7 HG -0.00 0.07 0.10 -0.04 1.64 1.77 2g5zA1 LEU 7 HD13 -0.02 -0.02 0.05 -0.04 0.93 0.90 2g5zA1 LEU 7 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.75 2g5zA1 PHE 8 H 0.16 0.48 -0.49 -0.55 8.34 7.94 2g5zA1 PHE 8 HA 0.00 0.21 0.82 -0.75 4.62 4.90 2g5zA1 PHE 8 HB2 -0.01 0.13 0.09 -0.04 3.15 3.32 2g5zA1 PHE 8 HB3 -0.01 -0.12 0.15 -0.04 3.06 3.04 2g5zA1 PHE 8 HD2 0.00 0.03 -0.02 -0.04 7.28 7.25 2g5zA1 PHE 8 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.28 2g5zA1 PHE 8 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.24 2g5zA1 THR 9 H 0.03 0.30 -0.15 -0.55 8.28 7.91 2g5zA1 THR 9 HA 0.03 0.07 0.39 -0.75 4.39 4.12 2g5zA1 THR 9 HB 0.01 -0.04 0.11 -0.04 4.32 4.36 2g5zA1 THR 9 HG23 0.02 0.01 0.02 -0.04 1.22 1.23 2g5zA1 GLY 10 H 0.01 0.11 -0.37 -0.55 8.43 7.63 2g5zA1 GLY 10 HA2 0.04 0.18 0.90 -0.51 4.01 4.61 2g5zA1 GLY 10 HA3 0.01 0.01 0.29 -0.51 4.01 3.82 2g5zA1 VAL 11 H 0.03 0.09 0.15 -0.55 8.24 7.96 2g5zA1 VAL 11 HA 0.05 0.22 0.77 -0.75 4.13 4.42 2g5zA1 VAL 11 HB 0.02 -0.02 0.13 -0.04 2.12 2.20 2g5zA1 VAL 11 HG13 0.02 -0.00 -0.20 -0.04 0.97 0.74 2g5zA1 VAL 11 HG23 0.05 -0.01 0.00 -0.04 0.95 0.95 2g5zA1 VAL 12 H 0.04 0.62 0.43 -0.55 8.24 8.78 2g5zA1 VAL 12 HA -0.03 0.20 0.95 -0.75 4.13 4.50 2g5zA1 VAL 12 HB 0.03 -0.09 0.18 -0.04 2.12 2.20 2g5zA1 VAL 12 HG13 -0.08 0.05 -0.04 -0.04 0.97 0.86 2g5zA1 VAL 12 HG23 -0.13 0.05 -0.06 -0.04 0.95 0.76 2g5zA1 PRO 13 HA -0.01 0.16 0.77 -0.51 4.44 4.85 2g5zA1 PRO 13 HB2 -0.02 0.00 -0.01 -0.04 2.28 2.21 2g5zA1 PRO 13 HB3 -0.02 0.03 0.16 -0.04 2.02 2.15 2g5zA1 PRO 13 HG2 -0.02 0.02 0.11 -0.04 2.03 2.10 2g5zA1 PRO 13 HG3 -0.02 0.03 0.11 -0.04 2.03 2.11 2g5zA1 PRO 13 HD2 -0.04 0.10 0.27 -0.04 3.68 3.97 2g5zA1 PRO 13 HD3 -0.03 0.21 0.28 -0.04 3.65 4.07 2g5zA1 ILE 14 H -0.02 0.66 0.31 -0.55 8.25 8.65 2g5zA1 ILE 14 HA 0.01 0.17 0.89 -0.75 4.18 4.49 2g5zA1 ILE 14 HB -0.01 -0.10 -0.23 -0.04 1.89 1.51 2g5zA1 ILE 14 HG12 0.06 0.06 -0.17 -0.04 1.49 1.41 2g5zA1 ILE 14 HG13 0.03 0.06 -0.41 -0.04 1.21 0.85 2g5zA1 ILE 14 HG23 0.04 0.00 -0.30 -0.04 0.93 0.64 2g5zA1 ILE 14 HD13 0.06 -0.01 -0.29 -0.04 0.88 0.60 2g5zA1 LEU 15 H 0.01 0.24 0.15 -0.55 8.37 8.23 2g5zA1 LEU 15 HA -0.03 0.28 0.97 -0.75 4.35 4.82 2g5zA1 LEU 15 HB2 0.01 -0.02 0.09 -0.04 1.64 1.68 2g5zA1 LEU 15 HB3 0.00 0.02 0.05 -0.04 1.64 1.68 2g5zA1 LEU 15 HG -0.01 -0.06 -0.25 -0.04 1.64 1.27 2g5zA1 LEU 15 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.86 2g5zA1 LEU 15 HD23 -0.02 0.04 0.10 -0.04 0.89 0.96 2g5zA1 VAL 16 H -0.01 0.69 0.30 -0.55 8.24 8.67 2g5zA1 VAL 16 HA 0.09 0.21 0.93 -0.75 4.13 4.62 2g5zA1 VAL 16 HB 0.10 -0.13 0.01 -0.04 2.12 2.06 2g5zA1 VAL 16 HG13 0.25 0.00 -0.21 -0.04 0.97 0.98 2g5zA1 VAL 16 HG23 0.17 0.02 -0.31 -0.04 0.95 0.78 2g5zA1 GLU 17 H 0.10 0.30 0.13 -0.55 8.60 8.58 2g5zA1 GLU 17 HA 0.08 0.24 1.01 -0.75 4.29 4.87 2g5zA1 GLU 17 HB2 0.05 -0.01 0.10 -0.04 2.09 2.19 2g5zA1 GLU 17 HB3 0.05 0.01 0.04 -0.04 1.99 2.04 2g5zA1 GLU 17 HG2 0.04 -0.08 -0.53 -0.04 2.34 1.72 2g5zA1 GLU 17 HG3 0.03 -0.01 -0.07 -0.04 2.34 2.25 2g5zA1 LEU 18 H 0.12 0.63 0.34 -0.55 8.37 8.92 2g5zA1 LEU 18 HA 0.08 0.19 0.99 -0.75 4.35 4.86 2g5zA1 LEU 18 HB2 0.31 0.05 -0.16 -0.04 1.64 1.80 2g5zA1 LEU 18 HB3 0.31 -0.08 0.02 -0.04 1.64 1.85 2g5zA1 LEU 18 HG 0.02 0.09 -0.09 -0.04 1.64 1.63 2g5zA1 LEU 18 HD13 0.11 0.01 -0.13 -0.04 0.93 0.87 2g5zA1 LEU 18 HD23 0.03 -0.03 -0.45 -0.04 0.89 0.39 2g5zA1 ASP 19 H -0.03 0.26 0.18 -0.55 8.40 8.27 2g5zA1 ASP 19 HA -0.13 0.21 1.05 -0.75 4.63 5.01 2g5zA1 ASP 19 HB2 -0.05 -0.02 0.14 -0.04 2.71 2.73 2g5zA1 ASP 19 HB3 -0.10 0.04 0.01 -0.04 2.70 2.61 2g5zA1 GLY 20 H -0.58 0.97 0.40 -0.55 8.43 8.68 2g5zA1 GLY 20 HA2 -0.36 0.18 0.95 -0.51 4.01 4.27 2g5zA1 GLY 20 HA3 -1.29 -0.01 0.20 -0.51 4.01 2.40 2g5zA1 ASP 21 H -0.15 0.27 0.09 -0.55 8.40 8.05 2g5zA1 ASP 21 HA 0.01 0.27 0.40 -0.75 4.63 4.55 2g5zA1 ASP 21 HB2 -0.05 0.08 -0.05 -0.04 2.71 2.65 2g5zA1 ASP 21 HB3 -0.04 0.00 0.08 -0.04 2.70 2.70 2g5zA1 VAL 22 H 0.22 0.73 0.05 -0.55 8.24 8.69 2g5zA1 VAL 22 HA 0.08 0.17 0.96 -0.75 4.13 4.58 2g5zA1 VAL 22 HB 0.18 0.05 0.08 -0.04 2.12 2.39 2g5zA1 VAL 22 HG13 0.05 0.01 -0.11 -0.04 0.97 0.88 2g5zA1 VAL 22 HG23 0.20 -0.01 -0.16 -0.04 0.95 0.94 2g5zA1 ASN 23 H 0.04 0.21 0.06 -0.55 8.53 8.29 2g5zA1 ASN 23 HA 0.02 0.05 0.30 -0.75 4.76 4.37 2g5zA1 ASN 23 HB2 0.14 0.12 -0.29 -0.04 2.88 2.82 2g5zA1 ASN 23 HB3 0.05 0.03 0.26 -0.04 2.79 3.09 2g5zA1 ASN 23 HD21 0.02 0.00 0.01 -0.04 7.03 7.03 2g5zA1 ASN 23 HD22 0.05 0.02 0.03 -0.04 7.74 7.80 2g5zA1 GLY 24 H 0.01 0.04 -0.40 -0.55 8.43 7.53 2g5zA1 GLY 24 HA2 -0.03 -0.02 0.19 -0.51 4.01 3.64 2g5zA1 GLY 24 HA3 -0.09 0.15 0.51 -0.51 4.01 4.07 2g5zA1 HIS 25 H 0.09 0.60 -0.52 -0.55 8.41 8.03 2g5zA1 HIS 25 HA 0.04 0.14 0.84 -0.75 4.63 4.90 2g5zA1 HIS 25 HB2 0.06 -0.02 0.17 -0.04 3.26 3.44 2g5zA1 HIS 25 HB3 0.05 0.02 -0.01 -0.04 3.20 3.21 2g5zA1 HIS 25 HD2 0.00 0.10 0.05 -0.04 6.97 7.07 2g5zA1 HIS 25 HE1 -0.01 -0.04 -0.00 -0.04 7.75 7.66 2g5zA1 LYS 26 H 0.10 0.21 0.15 -0.55 8.42 8.32 2g5zA1 LYS 26 HA 0.04 0.22 0.77 -0.75 4.32 4.60 2g5zA1 LYS 26 HB2 0.04 -0.01 0.13 -0.04 1.87 1.99 2g5zA1 LYS 26 HB3 0.00 0.01 0.02 -0.04 1.79 1.79 2g5zA1 LYS 26 HG2 -0.02 0.03 0.01 -0.04 1.46 1.43 2g5zA1 LYS 26 HG3 0.01 -0.08 -0.18 -0.04 1.46 1.17 2g5zA1 LYS 26 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 2g5zA1 LYS 26 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 2g5zA1 LYS 26 HE2 -0.01 0.06 0.00 -0.04 2.99 3.00 2g5zA1 LYS 26 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 2g5zA1 PHE 27 H -0.22 0.63 0.33 -0.55 8.34 8.52 2g5zA1 PHE 27 HA 0.01 0.10 0.57 -0.75 4.62 4.55 2g5zA1 PHE 27 HB2 -0.03 -0.05 0.01 -0.04 3.15 3.04 2g5zA1 PHE 27 HB3 -0.02 0.16 -0.31 -0.04 3.06 2.85 2g5zA1 PHE 27 HD2 -0.02 0.09 -0.36 -0.04 7.28 6.95 2g5zA1 PHE 27 HE2 -0.05 0.00 -0.22 -0.04 7.38 7.07 2g5zA1 PHE 27 HZ -0.09 0.03 -0.17 -0.04 7.32 7.05 2g5zA1 SER 28 H 0.20 0.20 0.21 -0.55 8.46 8.52 2g5zA1 SER 28 HA 0.02 0.35 0.94 -0.75 4.49 5.04 2g5zA1 SER 28 HB2 0.07 -0.10 0.01 -0.04 3.95 3.89 2g5zA1 SER 28 HB3 0.05 0.10 0.09 -0.04 3.93 4.13 2g5zA1 VAL 29 H 0.14 0.64 0.37 -0.55 8.24 8.84 2g5zA1 VAL 29 HA 0.22 0.25 1.13 -0.75 4.13 4.97 2g5zA1 VAL 29 HB 0.32 -0.03 -0.01 -0.04 2.12 2.35 2g5zA1 VAL 29 HG13 0.20 0.01 -0.28 -0.04 0.97 0.85 2g5zA1 VAL 29 HG23 0.34 -0.02 -0.28 -0.04 0.95 0.95 2g5zA1 SER 30 H 0.14 0.56 0.40 -0.55 8.46 9.02 2g5zA1 SER 30 HA 0.06 0.32 1.17 -0.75 4.49 5.29 2g5zA1 SER 30 HB2 0.04 -0.04 0.15 -0.04 3.95 4.06 2g5zA1 SER 30 HB3 0.02 0.07 0.11 -0.04 3.93 4.08 2g5zA1 GLY 31 H -0.01 0.75 0.44 -0.55 8.43 9.06 2g5zA1 GLY 31 HA2 -0.26 0.38 1.25 -0.51 4.01 4.87 2g5zA1 GLY 31 HA3 -0.43 -0.05 0.26 -0.51 4.01 3.28 2g5zA1 GLU 32 H -0.32 0.56 0.41 -0.55 8.60 8.70 2g5zA1 GLU 32 HA -0.12 0.32 0.99 -0.75 4.29 4.73 2g5zA1 GLU 32 HB2 -0.11 -0.04 0.12 -0.04 2.09 2.02 2g5zA1 GLU 32 HB3 -0.08 0.04 0.13 -0.04 1.99 2.04 2g5zA1 GLU 32 HG2 -0.05 0.07 0.03 -0.04 2.34 2.34 2g5zA1 GLU 32 HG3 -0.08 -0.08 -0.34 -0.04 2.34 1.80 2g5zA1 GLY 33 H -0.08 0.58 0.39 -0.55 8.43 8.77 2g5zA1 GLY 33 HA2 -0.08 -0.02 0.38 -0.51 4.01 3.78 2g5zA1 GLY 33 HA3 -0.10 0.29 0.91 -0.51 4.01 4.60 2g5zA1 GLU 34 H -0.03 0.63 0.44 -0.55 8.60 9.10 2g5zA1 GLU 34 HA 0.00 0.20 0.87 -0.75 4.29 4.62 2g5zA1 GLU 34 HB2 0.01 0.02 -0.03 -0.04 2.09 2.05 2g5zA1 GLU 34 HB3 -0.01 0.05 -0.16 -0.04 1.99 1.83 2g5zA1 GLU 34 HG2 -0.02 -0.05 -0.07 -0.04 2.34 2.17 2g5zA1 GLU 34 HG3 0.00 -0.02 -0.14 -0.04 2.34 2.15 2g5zA1 GLY 35 H 0.04 0.66 0.40 -0.55 8.43 8.98 2g5zA1 GLY 35 HA2 0.06 0.30 1.08 -0.51 4.01 4.94 2g5zA1 GLY 35 HA3 0.09 0.02 0.34 -0.51 4.01 3.94 2g5zA1 ASP 36 H 0.09 0.70 0.17 -0.55 8.40 8.81 2g5zA1 ASP 36 HA 0.11 0.31 0.83 -0.75 4.63 5.12 2g5zA1 ASP 36 HB2 0.11 0.02 -0.19 -0.04 2.71 2.61 2g5zA1 ASP 36 HB3 0.20 -0.04 0.16 -0.04 2.70 2.98 2g5zA1 ALA 37 H 0.12 0.40 0.08 -0.55 8.40 8.45 2g5zA1 ALA 37 HA 0.03 -0.01 0.31 -0.75 4.34 3.92 2g5zA1 ALA 37 HB3 0.02 0.07 0.09 -0.04 1.41 1.55 2g5zA1 THR 38 H -0.05 0.16 -0.34 -0.55 8.28 7.50 2g5zA1 THR 38 HA -0.19 0.08 0.45 -0.75 4.39 3.97 2g5zA1 THR 38 HB -0.59 -0.04 -0.02 -0.04 4.32 3.62 2g5zA1 THR 38 HG23 -0.64 -0.00 -0.04 -0.04 1.22 0.50 2g5zA1 TYR 39 H -0.02 0.37 -0.29 -0.55 8.29 7.80 2g5zA1 TYR 39 HA 0.01 0.18 0.75 -0.75 4.56 4.75 2g5zA1 TYR 39 HB2 0.01 0.00 0.04 -0.04 3.06 3.07 2g5zA1 TYR 39 HB3 0.01 -0.00 0.11 -0.04 2.98 3.06 2g5zA1 TYR 39 HD2 0.01 0.02 -0.03 -0.04 7.15 7.11 2g5zA1 TYR 39 HE2 0.01 0.00 -0.05 -0.04 6.85 6.77 2g5zA1 GLY 40 H 0.02 0.29 -0.20 -0.55 8.43 7.99 2g5zA1 GLY 40 HA2 0.02 -0.01 0.27 -0.51 4.01 3.78 2g5zA1 GLY 40 HA3 0.03 0.04 0.40 -0.51 4.01 3.97 2g5zA1 LYS 41 H 0.10 0.29 -0.17 -0.55 8.42 8.09 2g5zA1 LYS 41 HA 0.06 0.18 0.61 -0.75 4.32 4.42 2g5zA1 LYS 41 HB2 0.12 0.12 -0.16 -0.04 1.87 1.91 2g5zA1 LYS 41 HB3 0.11 -0.10 0.04 -0.04 1.79 1.80 2g5zA1 LYS 41 HG2 0.04 -0.02 -0.30 -0.04 1.46 1.14 2g5zA1 LYS 41 HG3 0.03 0.05 -0.05 -0.04 1.46 1.45 2g5zA1 LYS 41 HD2 -0.01 0.03 -0.05 -0.04 1.69 1.61 2g5zA1 LYS 41 HD3 -0.00 -0.05 -0.08 -0.04 1.68 1.50 2g5zA1 LYS 41 HE2 -0.01 -0.01 -0.11 -0.04 2.99 2.82 2g5zA1 LYS 41 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.91 2g5zA1 LEU 42 H 0.05 0.28 0.21 -0.55 8.37 8.36 2g5zA1 LEU 42 HA 0.05 0.24 1.09 -0.75 4.35 4.98 2g5zA1 LEU 42 HB2 0.07 -0.01 0.05 -0.04 1.64 1.71 2g5zA1 LEU 42 HB3 0.07 0.02 -0.07 -0.04 1.64 1.62 2g5zA1 LEU 42 HG 0.06 -0.07 -0.51 -0.04 1.64 1.08 2g5zA1 LEU 42 HD13 0.07 0.01 -0.10 -0.04 0.93 0.87 2g5zA1 LEU 42 HD23 0.08 0.01 -0.11 -0.04 0.89 0.82 2g5zA1 THR 43 H 0.01 0.65 0.29 -0.55 8.28 8.68 2g5zA1 THR 43 HA 0.00 0.14 0.81 -0.75 4.39 4.58 2g5zA1 THR 43 HB -0.03 0.01 0.04 -0.04 4.32 4.30 2g5zA1 THR 43 HG23 -0.00 -0.00 -0.16 -0.04 1.22 1.01 2g5zA1 LEU 44 H -0.04 0.28 0.16 -0.55 8.37 8.23 2g5zA1 LEU 44 HA -0.21 0.28 0.94 -0.75 4.35 4.60 2g5zA1 LEU 44 HB2 -0.06 -0.02 -0.10 -0.04 1.64 1.42 2g5zA1 LEU 44 HB3 -0.82 -0.00 -0.21 -0.04 1.64 0.56 2g5zA1 LEU 44 HG -0.05 0.02 -0.64 -0.04 1.64 0.93 2g5zA1 LEU 44 HD13 0.18 0.01 -0.23 -0.04 0.93 0.84 2g5zA1 LEU 44 HD23 -0.16 -0.00 -0.42 -0.04 0.89 0.26 2g5zA1 LYS 45 H -0.35 0.70 0.37 -0.55 8.42 8.58 2g5zA1 LYS 45 HA -0.23 0.13 0.88 -0.75 4.32 4.35 2g5zA1 LYS 45 HB2 -0.14 0.01 0.05 -0.04 1.87 1.75 2g5zA1 LYS 45 HB3 -0.17 0.01 0.18 -0.04 1.79 1.77 2g5zA1 LYS 45 HG2 -0.14 0.06 -0.27 -0.04 1.46 1.07 2g5zA1 LYS 45 HG3 -0.13 0.00 0.07 -0.04 1.46 1.36 2g5zA1 LYS 45 HD2 -0.09 -0.01 -0.00 -0.04 1.69 1.55 2g5zA1 LYS 45 HD3 -0.09 -0.02 -0.04 -0.04 1.68 1.49 2g5zA1 LYS 45 HE2 -0.07 0.02 -0.06 -0.04 2.99 2.84 2g5zA1 LYS 45 HE3 -0.08 -0.00 0.00 -0.04 2.99 2.87 2g5zA1 PHE 46 H -0.11 0.19 0.16 -0.55 8.34 8.03 2g5zA1 PHE 46 HA -0.13 0.27 0.93 -0.75 4.62 4.94 2g5zA1 PHE 46 HB2 -0.39 -0.02 0.02 -0.04 3.15 2.72 2g5zA1 PHE 46 HB3 -0.06 -0.00 -0.13 -0.04 3.06 2.83 2g5zA1 PHE 46 HD2 -0.38 0.02 -0.19 -0.04 7.28 6.69 2g5zA1 PHE 46 HE2 -0.15 0.04 -0.17 -0.04 7.38 7.06 2g5zA1 PHE 46 HZ 0.05 0.05 -0.17 -0.04 7.32 7.21 2g5zA1 ILE 47 H 0.13 0.68 0.37 -0.55 8.25 8.88 2g5zA1 ILE 47 HA 0.15 0.14 0.90 -0.75 4.18 4.62 2g5zA1 ILE 47 HB 0.06 0.02 0.15 -0.04 1.89 2.09 2g5zA1 ILE 47 HG12 0.01 0.01 -0.03 -0.04 1.49 1.44 2g5zA1 ILE 47 HG13 -0.02 0.01 -0.45 -0.04 1.21 0.71 2g5zA1 ILE 47 HG23 0.09 -0.01 -0.22 -0.04 0.93 0.75 2g5zA1 ILE 47 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.77 2g5zA1 CYS 48 H 0.40 0.19 0.17 -0.55 8.50 8.71 2g5zA1 CYS 48 HA 0.25 0.18 0.99 -0.75 4.58 5.24 2g5zA1 CYS 48 HB2 0.14 -0.05 0.11 -0.04 2.97 3.12 2g5zA1 CYS 48 HB3 0.21 0.13 0.28 -0.04 2.97 3.55 2g5zA1 THR 49 H 0.14 0.43 0.25 -0.55 8.28 8.55 2g5zA1 THR 49 HA 0.08 0.15 0.42 -0.75 4.39 4.29 2g5zA1 THR 49 HB 0.06 0.02 0.11 -0.04 4.32 4.46 2g5zA1 THR 49 HG23 0.07 0.01 -0.03 -0.04 1.22 1.24 2g5zA1 THR 50 H 0.11 0.09 -0.18 -0.55 8.28 7.75 2g5zA1 THR 50 HA 0.06 0.28 0.94 -0.75 4.39 4.91 2g5zA1 THR 50 HB 0.07 0.08 0.12 -0.04 4.32 4.55 2g5zA1 THR 50 HG23 0.07 -0.01 -0.06 -0.04 1.22 1.18 2g5zA1 GLY 51 H 0.08 0.20 -0.26 -0.55 8.43 7.91 2g5zA1 GLY 51 HA2 0.05 0.03 0.21 -0.51 4.01 3.79 2g5zA1 GLY 51 HA3 0.04 0.14 0.84 -0.51 4.01 4.52 2g5zA1 LYS 52 H 0.01 0.17 0.10 -0.55 8.42 8.15 2g5zA1 LYS 52 HA 0.02 0.08 0.66 -0.75 4.32 4.33 2g5zA1 LYS 52 HB2 0.00 -0.02 0.06 -0.04 1.87 1.87 2g5zA1 LYS 52 HB3 -0.03 0.01 0.03 -0.04 1.79 1.77 2g5zA1 LYS 52 HG2 -0.08 0.21 -0.17 -0.04 1.46 1.37 2g5zA1 LYS 52 HG3 0.00 -0.05 0.05 -0.04 1.46 1.42 2g5zA1 LYS 52 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 2g5zA1 LYS 52 HD3 -0.03 -0.02 -0.05 -0.04 1.68 1.54 2g5zA1 LYS 52 HE2 -0.09 0.16 -0.08 -0.04 2.99 2.94 2g5zA1 LYS 52 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.85 2g5zA1 LEU 53 H -0.11 0.10 0.17 -0.55 8.37 7.99 2g5zA1 LEU 53 HA -0.42 0.09 0.53 -0.75 4.35 3.80 2g5zA1 LEU 53 HB2 -0.66 -0.04 0.14 -0.04 1.64 1.04 2g5zA1 LEU 53 HB3 -0.69 0.05 0.13 -0.04 1.64 1.09 2g5zA1 LEU 53 HG -0.89 -0.09 -0.10 -0.04 1.64 0.52 2g5zA1 LEU 53 HD13 -0.69 -0.00 -0.09 -0.04 0.93 0.11 2g5zA1 LEU 53 HD23 -2.02 0.01 -0.12 -0.04 0.89 -1.28 2g5zA1 PRO 54 HA -0.30 0.12 0.34 -0.51 4.44 4.09 2g5zA1 PRO 54 HB2 -0.38 0.02 0.03 -0.04 2.28 1.90 2g5zA1 PRO 54 HB3 -0.28 0.04 0.02 -0.04 2.02 1.76 2g5zA1 PRO 54 HG2 -0.47 -0.01 -0.12 -0.04 2.03 1.39 2g5zA1 PRO 54 HG3 -0.04 0.08 -0.18 -0.04 2.03 1.84 2g5zA1 PRO 54 HD2 -1.30 0.01 0.06 -0.04 3.68 2.41 2g5zA1 PRO 54 HD3 -0.42 0.22 0.17 -0.04 3.65 3.58 2g5zA1 VAL 55 H -0.56 0.08 -0.37 -0.55 8.24 6.84 2g5zA1 VAL 55 HA -0.22 0.23 0.71 -0.75 4.13 4.10 2g5zA1 VAL 55 HB -0.19 0.04 0.02 -0.04 2.12 1.95 2g5zA1 VAL 55 HG13 -0.16 -0.00 -0.16 -0.04 0.97 0.60 2g5zA1 VAL 55 HG23 -0.44 -0.02 -0.26 -0.04 0.95 0.19 2g5zA1 PRO 56 HA -0.11 0.08 0.57 -0.51 4.44 4.47 2g5zA1 PRO 56 HB2 -0.03 -0.08 0.05 -0.04 2.28 2.17 2g5zA1 PRO 56 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 2g5zA1 PRO 56 HG2 -0.05 0.06 0.06 -0.04 2.03 2.06 2g5zA1 PRO 56 HG3 -0.07 0.09 0.02 -0.04 2.03 2.03 2g5zA1 PRO 56 HD2 -0.10 0.07 0.16 -0.04 3.68 3.76 2g5zA1 PRO 56 HD3 -0.12 0.19 0.17 -0.04 3.65 3.85 2g5zA1 TRP 57 H 0.10 0.17 0.18 -0.55 7.97 7.87 2g5zA1 TRP 57 HA -0.02 0.06 0.35 -0.75 4.62 4.25 2g5zA1 TRP 57 HB2 0.00 0.02 0.13 -0.04 3.23 3.35 2g5zA1 TRP 57 HB3 0.03 0.01 -0.04 -0.04 3.23 3.19 2g5zA1 TRP 57 HD1 -0.00 0.01 0.09 -0.04 7.22 7.27 2g5zA1 TRP 57 HE1 0.01 0.01 0.07 -0.04 10.20 10.24 2g5zA1 TRP 57 HE3 0.16 -0.04 -0.05 -0.04 7.59 7.63 2g5zA1 TRP 57 HZ2 0.05 -0.04 0.04 -0.04 7.44 7.44 2g5zA1 TRP 57 HZ3 0.10 -0.01 -0.17 -0.04 7.13 7.01 2g5zA1 TRP 57 HH2 0.10 -0.07 -0.37 -0.04 7.19 6.81 2g5zA1 PRO 58 HA 0.09 0.07 0.42 -0.51 4.44 4.50 2g5zA1 PRO 58 HB2 0.03 0.05 -0.08 -0.04 2.28 2.23 2g5zA1 PRO 58 HB3 0.04 0.05 0.06 -0.04 2.02 2.13 2g5zA1 PRO 58 HG2 0.06 0.07 0.02 -0.04 2.03 2.14 2g5zA1 PRO 58 HG3 0.09 0.06 0.04 -0.04 2.03 2.17 2g5zA1 PRO 58 HD2 0.07 0.05 -0.13 -0.04 3.68 3.63 2g5zA1 PRO 58 HD3 0.21 0.06 0.09 -0.04 3.65 3.97 2g5zA1 THR 59 H -0.02 0.45 -0.49 -0.55 8.28 7.67 2g5zA1 THR 59 HA -0.04 0.08 0.40 -0.75 4.39 4.07 2g5zA1 THR 59 HB -0.07 -0.02 0.08 -0.04 4.32 4.27 2g5zA1 THR 59 HG23 -0.05 -0.02 0.01 -0.04 1.22 1.12 2g5zA1 LEU 60 H -0.09 0.51 -0.31 -0.55 8.37 7.94 2g5zA1 LEU 60 HA -0.31 0.16 0.74 -0.75 4.35 4.19 2g5zA1 LEU 60 HB2 -0.27 0.11 -0.04 -0.04 1.64 1.41 2g5zA1 LEU 60 HB3 -1.35 -0.05 -0.00 -0.04 1.64 0.20 2g5zA1 LEU 60 HG -0.23 0.04 -0.20 -0.04 1.64 1.22 2g5zA1 LEU 60 HD13 -0.12 -0.01 -0.16 -0.04 0.93 0.59 2g5zA1 LEU 60 HD23 -0.14 0.02 -0.17 -0.04 0.89 0.56 2g5zA1 VAL 61 H -0.07 0.36 -0.22 -0.55 8.24 7.76 2g5zA1 VAL 61 HA 0.01 0.02 0.26 -0.75 4.13 3.67 2g5zA1 VAL 61 HB 0.00 0.10 0.11 -0.04 2.12 2.29 2g5zA1 VAL 61 HG13 0.05 0.00 -0.16 -0.04 0.97 0.82 2g5zA1 VAL 61 HG23 0.08 0.01 0.03 -0.04 0.95 1.02 2g5zA1 THR 62 H -0.07 0.16 -0.24 -0.55 8.28 7.58 2g5zA1 THR 62 HA 0.00 0.11 0.30 -0.75 4.39 4.05 2g5zA1 THR 62 HB -0.02 0.03 -0.02 -0.04 4.32 4.27 2g5zA1 THR 62 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.15 2g5zA1 THR 63 H -0.18 0.08 -0.47 -0.55 8.28 7.16 2g5zA1 THR 63 HA -0.04 0.07 0.47 -0.75 4.39 4.13 2g5zA1 THR 63 HB -0.42 0.11 0.06 -0.04 4.32 4.03 2g5zA1 THR 63 HG23 -0.07 -0.01 -0.08 -0.04 1.22 1.02 2g5zA1 PHE 64 H -0.17 0.35 -0.32 -0.55 8.34 7.65 2g5zA1 PHE 64 HA 0.06 0.08 0.16 -0.75 4.62 4.17 2g5zA1 PHE 64 HB2 -0.22 0.09 -0.02 -0.04 3.15 2.96 2g5zA1 PHE 64 HB3 0.03 -0.06 -0.09 -0.04 3.06 2.90 2g5zA1 PHE 64 HD2 -0.38 0.02 -0.23 -0.04 7.28 6.64 2g5zA1 PHE 64 HE2 0.11 -0.03 -0.17 -0.04 7.38 7.24 2g5zA1 PHE 64 HZ 0.09 -0.05 -0.17 -0.04 7.32 7.16