============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 11 0.840 56.313 10.345 -25.752 -99.200 -91.000 HIS 14 0.900 59.998 3.145 -33.501 -99.200 -91.000 PHE 23 1.000 57.593 -1.109 -27.740 -99.200 -91.000 TYR 27 0.840 59.191 12.171 -19.503 -99.200 -91.000 PHE 31 1.000 56.058 12.159 -10.623 -99.200 -91.000 HIS 32 0.900 59.316 15.742 -4.192 -99.200 -91.000 HIS 52 0.900 56.931 0.977 -13.080 -99.200 -91.000 PHE 57 1.000 66.851 12.454 -7.498 -99.200 -91.000 TRP 61 1.040 66.595 18.543 -5.040 -99.200 -91.000 TRP6 61 1.020 68.306 16.972 -4.659 -99.200 -91.000 PHE 63 1.000 60.681 11.909 -6.825 -99.200 -91.000 TYR 64 0.840 63.631 11.552 -15.084 -99.200 -91.000 TYR 67 0.840 53.774 4.276 -15.165 -99.200 -91.000 TYR 68 0.840 58.490 0.786 -21.447 -99.200 -91.000 PHE 71 1.000 50.105 2.445 -29.888 -99.200 -91.000 TYR 79 0.840 45.535 2.795 -28.268 -99.200 -91.000 HIS 85 0.900 51.423 14.291 -7.552 -99.200 -91.000 TRP 96 1.040 49.009 8.811 -29.412 -99.200 -91.000 TRP6 96 1.020 48.466 7.318 -31.164 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gj6B1 MET 0 HA -0.05 -0.09 0.19 -0.75 4.52 3.82 2gj6B1 MET 0 HB2 -0.01 -0.03 0.02 -0.04 2.15 2.09 2gj6B1 MET 0 HB3 -0.01 -0.03 0.03 -0.04 2.03 1.98 2gj6B1 MET 0 HG2 0.01 -0.03 -0.05 -0.04 2.63 2.51 2gj6B1 MET 0 HG3 0.01 0.02 -0.35 -0.04 2.56 2.20 2gj6B1 MET 0 HE3 0.04 -0.01 -0.06 -0.04 2.10 2.03 2gj6B1 ILE 1 H -0.09 0.05 0.06 -0.55 8.25 7.72 2gj6B1 ILE 1 HA -0.02 0.11 0.56 -0.75 4.18 4.08 2gj6B1 ILE 1 HB -0.26 -0.05 0.08 -0.04 1.89 1.62 2gj6B1 ILE 1 HG12 -0.12 -0.04 -0.01 -0.04 1.49 1.29 2gj6B1 ILE 1 HG13 -0.09 0.01 -0.02 -0.04 1.21 1.06 2gj6B1 ILE 1 HG23 -0.06 -0.00 -0.25 -0.04 0.93 0.59 2gj6B1 ILE 1 HD13 -0.03 0.02 -0.10 -0.04 0.88 0.73 2gj6B1 GLN 2 H 0.04 0.21 0.19 -0.55 8.47 8.37 2gj6B1 GLN 2 HA 0.18 0.29 0.70 -0.75 4.36 4.77 2gj6B1 GLN 2 HB2 0.07 -0.04 0.12 -0.04 2.15 2.26 2gj6B1 GLN 2 HB3 0.13 -0.02 0.00 -0.04 2.02 2.09 2gj6B1 GLN 2 HG2 0.09 0.04 0.02 -0.04 2.40 2.51 2gj6B1 GLN 2 HG3 0.06 0.03 -0.26 -0.04 2.39 2.18 2gj6B1 GLN 2 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.89 2gj6B1 GLN 2 HE22 0.03 0.04 -0.07 -0.04 7.69 7.64 2gj6B1 ARG 3 H 0.28 0.64 0.32 -0.55 8.46 9.15 2gj6B1 ARG 3 HA 0.10 0.15 0.85 -0.75 4.34 4.69 2gj6B1 ARG 3 HB2 0.16 -0.14 0.07 -0.04 1.90 1.96 2gj6B1 ARG 3 HB3 0.09 0.13 0.11 -0.04 1.80 2.10 2gj6B1 ARG 3 HG2 0.07 0.03 -0.11 -0.04 1.67 1.62 2gj6B1 ARG 3 HG3 0.11 -0.11 -0.46 -0.04 1.67 1.16 2gj6B1 ARG 3 HD2 0.12 -0.07 -0.38 -0.04 3.22 2.84 2gj6B1 ARG 3 HD3 0.07 0.11 -0.15 -0.04 3.22 3.21 2gj6B1 THR 4 H 0.07 0.10 0.13 -0.55 8.28 8.03 2gj6B1 THR 4 HA -0.02 0.02 0.38 -0.75 4.39 4.01 2gj6B1 THR 4 HB 0.01 0.14 -0.21 -0.04 4.32 4.21 2gj6B1 THR 4 HG23 0.03 -0.01 -0.03 -0.04 1.22 1.17 2gj6B1 PRO 5 HA 0.08 0.23 0.45 -0.51 4.44 4.69 2gj6B1 PRO 5 HB2 -0.15 0.07 -0.07 -0.04 2.28 2.09 2gj6B1 PRO 5 HB3 -0.32 -0.02 -0.07 -0.04 2.02 1.57 2gj6B1 PRO 5 HG2 -0.14 0.00 -0.05 -0.04 2.03 1.81 2gj6B1 PRO 5 HG3 -0.34 0.01 -0.08 -0.04 2.03 1.58 2gj6B1 PRO 5 HD2 -0.17 0.03 0.12 -0.04 3.68 3.62 2gj6B1 PRO 5 HD3 -0.69 0.14 0.09 -0.04 3.65 3.15 2gj6B1 LYS 6 H 0.05 0.73 0.38 -0.55 8.42 9.02 2gj6B1 LYS 6 HA 0.02 0.11 0.75 -0.75 4.32 4.45 2gj6B1 LYS 6 HB2 0.03 -0.07 0.03 -0.04 1.87 1.82 2gj6B1 LYS 6 HB3 0.04 -0.03 0.06 -0.04 1.79 1.82 2gj6B1 LYS 6 HG2 0.04 -0.03 0.01 -0.04 1.46 1.43 2gj6B1 LYS 6 HG3 0.04 0.10 -0.03 -0.04 1.46 1.53 2gj6B1 LYS 6 HD2 0.05 -0.02 -0.18 -0.04 1.69 1.50 2gj6B1 LYS 6 HD3 0.05 -0.05 -0.06 -0.04 1.68 1.57 2gj6B1 LYS 6 HE2 0.05 0.12 0.02 -0.04 2.99 3.14 2gj6B1 LYS 6 HE3 0.05 -0.09 -0.05 -0.04 2.99 2.85 2gj6B1 ILE 7 H 0.04 0.23 0.11 -0.55 8.25 8.08 2gj6B1 ILE 7 HA 0.04 0.35 1.03 -0.75 4.18 4.84 2gj6B1 ILE 7 HB 0.03 -0.03 0.03 -0.04 1.89 1.88 2gj6B1 ILE 7 HG12 -0.05 -0.00 -0.23 -0.04 1.49 1.17 2gj6B1 ILE 7 HG13 -0.03 -0.03 -0.98 -0.04 1.21 0.14 2gj6B1 ILE 7 HG23 0.04 -0.02 -0.26 -0.04 0.93 0.65 2gj6B1 ILE 7 HD13 -0.02 -0.00 -0.15 -0.04 0.88 0.66 2gj6B1 GLN 8 H 0.20 0.59 0.26 -0.55 8.47 8.97 2gj6B1 GLN 8 HA 0.17 0.17 0.95 -0.75 4.36 4.90 2gj6B1 GLN 8 HB2 0.36 -0.05 0.10 -0.04 2.15 2.51 2gj6B1 GLN 8 HB3 0.18 0.03 -0.02 -0.04 2.02 2.17 2gj6B1 GLN 8 HG2 0.10 0.09 -0.09 -0.04 2.40 2.46 2gj6B1 GLN 8 HG3 0.17 -0.02 -0.24 -0.04 2.39 2.26 2gj6B1 GLN 8 HE21 0.01 -0.00 -0.07 -0.04 6.97 6.87 2gj6B1 GLN 8 HE22 0.17 -0.01 -0.11 -0.04 7.69 7.70 2gj6B1 VAL 9 H 0.24 0.21 0.12 -0.55 8.24 8.26 2gj6B1 VAL 9 HA 0.13 0.42 1.13 -0.75 4.13 5.05 2gj6B1 VAL 9 HB 0.27 -0.01 0.01 -0.04 2.12 2.35 2gj6B1 VAL 9 HG13 0.08 -0.00 -0.14 -0.04 0.97 0.86 2gj6B1 VAL 9 HG23 0.11 0.02 -0.18 -0.04 0.95 0.87 2gj6B1 TYR 10 H -0.17 0.62 0.38 -0.55 8.29 8.57 2gj6B1 TYR 10 HA 0.48 0.18 0.72 -0.75 4.56 5.19 2gj6B1 TYR 10 HB2 0.16 0.06 0.10 -0.04 3.06 3.34 2gj6B1 TYR 10 HB3 0.17 0.04 -0.26 -0.04 2.98 2.89 2gj6B1 TYR 10 HD2 0.07 0.07 -0.46 -0.04 7.15 6.80 2gj6B1 TYR 10 HE2 0.04 -0.01 -0.16 -0.04 6.85 6.67 2gj6B1 SER 11 H 0.40 0.28 0.19 -0.55 8.46 8.78 2gj6B1 SER 11 HA -0.16 0.23 1.21 -0.75 4.49 5.02 2gj6B1 SER 11 HB2 0.18 -0.05 0.15 -0.04 3.95 4.19 2gj6B1 SER 11 HB3 0.00 -0.09 -0.01 -0.04 3.93 3.80 2gj6B1 ARG 12 H 0.02 0.42 0.32 -0.55 8.46 8.66 2gj6B1 ARG 12 HA -0.05 0.06 0.40 -0.75 4.34 4.00 2gj6B1 ARG 12 HB2 -0.16 -0.01 0.08 -0.04 1.90 1.77 2gj6B1 ARG 12 HB3 -0.10 -0.14 0.23 -0.04 1.80 1.74 2gj6B1 ARG 12 HG2 -1.01 0.04 -0.24 -0.04 1.67 0.42 2gj6B1 ARG 12 HG3 -0.32 0.00 0.00 -0.04 1.67 1.31 2gj6B1 ARG 12 HD2 -0.18 -0.02 -0.04 -0.04 3.22 2.94 2gj6B1 ARG 12 HD3 -0.30 0.01 -0.05 -0.04 3.22 2.83 2gj6B1 HIS 13 H 0.08 -0.02 0.03 -0.55 8.41 7.96 2gj6B1 HIS 13 HA 0.08 0.22 0.84 -0.75 4.63 5.02 2gj6B1 HIS 13 HB2 0.08 -0.01 0.00 -0.04 3.26 3.30 2gj6B1 HIS 13 HB3 0.06 0.08 0.09 -0.04 3.20 3.39 2gj6B1 HIS 13 HD2 0.14 -0.03 0.04 -0.04 6.97 7.08 2gj6B1 HIS 13 HE1 0.01 -0.00 -0.05 -0.04 7.75 7.67 2gj6B1 PRO 14 HA 0.17 0.06 0.53 -0.51 4.44 4.69 2gj6B1 PRO 14 HB2 0.09 0.03 -0.01 -0.04 2.28 2.34 2gj6B1 PRO 14 HB3 0.09 0.03 0.08 -0.04 2.02 2.18 2gj6B1 PRO 14 HG2 0.07 0.02 0.07 -0.04 2.03 2.15 2gj6B1 PRO 14 HG3 0.09 0.05 0.07 -0.04 2.03 2.20 2gj6B1 PRO 14 HD2 0.14 0.07 0.17 -0.04 3.68 4.02 2gj6B1 PRO 14 HD3 0.16 0.14 0.20 -0.04 3.65 4.11 2gj6B1 ALA 15 H 0.20 0.09 0.17 -0.55 8.40 8.32 2gj6B1 ALA 15 HA 0.18 0.07 0.23 -0.75 4.34 4.06 2gj6B1 ALA 15 HB3 0.43 -0.01 0.06 -0.04 1.41 1.85 2gj6B1 GLU 16 H 0.05 0.31 0.14 -0.55 8.60 8.55 2gj6B1 GLU 16 HA 0.04 0.08 0.61 -0.75 4.29 4.27 2gj6B1 GLU 16 HB2 0.01 0.00 0.07 -0.04 2.09 2.13 2gj6B1 GLU 16 HB3 0.01 0.04 -0.06 -0.04 1.99 1.93 2gj6B1 GLU 16 HG2 0.03 -0.00 0.02 -0.04 2.34 2.34 2gj6B1 GLU 16 HG3 0.04 0.12 -0.36 -0.04 2.34 2.10 2gj6B1 ASN 17 H 0.03 0.10 0.02 -0.55 8.53 8.14 2gj6B1 ASN 17 HA 0.01 0.27 0.37 -0.75 4.76 4.66 2gj6B1 ASN 17 HB2 0.02 0.00 0.06 -0.04 2.88 2.93 2gj6B1 ASN 17 HB3 0.03 -0.05 0.05 -0.04 2.79 2.77 2gj6B1 ASN 17 HD21 0.04 0.05 -0.12 -0.04 7.03 6.95 2gj6B1 ASN 17 HD22 0.03 -0.00 -0.05 -0.04 7.74 7.68 2gj6B1 GLY 18 H -0.03 0.53 0.23 -0.55 8.43 8.62 2gj6B1 GLY 18 HA2 -0.03 -0.03 0.32 -0.51 4.01 3.77 2gj6B1 GLY 18 HA3 -0.02 0.08 0.58 -0.51 4.01 4.14 2gj6B1 LYS 19 H -0.06 0.44 -0.17 -0.55 8.42 8.08 2gj6B1 LYS 19 HA -0.05 0.11 0.99 -0.75 4.32 4.62 2gj6B1 LYS 19 HB2 -0.03 0.12 0.02 -0.04 1.87 1.94 2gj6B1 LYS 19 HB3 -0.04 0.05 -0.05 -0.04 1.79 1.71 2gj6B1 LYS 19 HG2 -0.02 0.03 -0.18 -0.04 1.46 1.24 2gj6B1 LYS 19 HG3 -0.02 -0.02 -0.11 -0.04 1.46 1.27 2gj6B1 LYS 19 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.63 2gj6B1 LYS 19 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.56 2gj6B1 LYS 19 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.90 2gj6B1 LYS 19 HE3 -0.04 0.06 0.00 -0.04 2.99 2.97 2gj6B1 SER 20 H -0.07 0.09 0.16 -0.55 8.46 8.09 2gj6B1 SER 20 HA -0.17 0.14 0.46 -0.75 4.49 4.17 2gj6B1 SER 20 HB2 -0.07 -0.02 0.11 -0.04 3.95 3.93 2gj6B1 SER 20 HB3 -0.06 -0.02 0.10 -0.04 3.93 3.91 2gj6B1 ASN 21 H -0.22 0.54 0.47 -0.55 8.53 8.76 2gj6B1 ASN 21 HA 0.17 0.10 0.79 -0.75 4.76 5.07 2gj6B1 ASN 21 HB2 -0.16 0.18 -0.21 -0.04 2.88 2.65 2gj6B1 ASN 21 HB3 -0.22 -0.04 -0.03 -0.04 2.79 2.46 2gj6B1 ASN 21 HD21 0.20 0.41 -0.27 -0.04 7.03 7.34 2gj6B1 ASN 21 HD22 0.06 -0.06 -0.15 -0.04 7.74 7.55 2gj6B1 PHE 22 H 0.29 0.10 0.26 -0.55 8.34 8.44 2gj6B1 PHE 22 HA 0.11 0.28 1.03 -0.75 4.62 5.28 2gj6B1 PHE 22 HB2 -0.08 -0.10 0.12 -0.04 3.15 3.05 2gj6B1 PHE 22 HB3 -0.04 0.06 -0.05 -0.04 3.06 2.99 2gj6B1 PHE 22 HD2 0.11 -0.05 -0.23 -0.04 7.28 7.07 2gj6B1 PHE 22 HE2 0.10 0.01 -0.08 -0.04 7.38 7.36 2gj6B1 PHE 22 HZ 0.06 0.01 -0.05 -0.04 7.32 7.29 2gj6B1 LEU 23 H -0.24 0.69 0.31 -0.55 8.37 8.58 2gj6B1 LEU 23 HA -0.68 0.17 0.93 -0.75 4.35 4.02 2gj6B1 LEU 23 HB2 -2.48 -0.05 -0.02 -0.04 1.64 -0.95 2gj6B1 LEU 23 HB3 -0.78 -0.01 0.10 -0.04 1.64 0.90 2gj6B1 LEU 23 HG -0.54 0.08 -0.27 -0.04 1.64 0.86 2gj6B1 LEU 23 HD13 -1.29 0.03 -0.09 -0.04 0.93 -0.46 2gj6B1 LEU 23 HD23 -0.63 -0.02 -0.13 -0.04 0.89 0.07 2gj6B1 ASN 24 H -0.49 0.97 0.46 -0.55 8.53 8.92 2gj6B1 ASN 24 HA -0.13 0.27 1.01 -0.75 4.76 5.15 2gj6B1 ASN 24 HB2 -1.39 0.04 -0.05 -0.04 2.88 1.45 2gj6B1 ASN 24 HB3 -0.62 -0.03 -0.15 -0.04 2.79 1.96 2gj6B1 ASN 24 HD21 -0.20 -0.03 -0.18 -0.04 7.03 6.58 2gj6B1 ASN 24 HD22 -0.45 0.04 -0.26 -0.04 7.74 7.03 2gj6B1 CYS 25 H 0.05 0.74 0.34 -0.55 8.50 9.08 2gj6B1 CYS 25 HA 0.07 0.33 0.97 -0.75 4.58 5.19 2gj6B1 CYS 25 HB2 -0.01 -0.01 -0.06 -0.04 2.97 2.85 2gj6B1 CYS 25 HB3 0.07 -0.06 0.15 -0.04 2.97 3.09 2gj6B1 TYR 26 H 0.35 0.70 0.24 -0.55 8.29 9.03 2gj6B1 TYR 26 HA 0.21 0.19 0.99 -0.75 4.56 5.19 2gj6B1 TYR 26 HB2 0.36 -0.02 -0.01 -0.04 3.06 3.34 2gj6B1 TYR 26 HB3 0.28 -0.05 0.17 -0.04 2.98 3.34 2gj6B1 TYR 26 HD2 0.14 -0.00 -0.12 -0.04 7.15 7.13 2gj6B1 TYR 26 HE2 0.05 -0.03 -0.16 -0.04 6.85 6.67 2gj6B1 VAL 27 H 0.10 0.61 0.35 -0.55 8.24 8.76 2gj6B1 VAL 27 HA -0.06 0.41 1.17 -0.75 4.13 4.90 2gj6B1 VAL 27 HB -0.19 0.01 -0.00 -0.04 2.12 1.90 2gj6B1 VAL 27 HG13 -0.09 -0.01 -0.17 -0.04 0.97 0.66 2gj6B1 VAL 27 HG23 0.05 -0.00 0.00 -0.04 0.95 0.96 2gj6B1 SER 28 H 0.01 0.56 0.33 -0.55 8.46 8.81 2gj6B1 SER 28 HA 0.20 0.25 0.98 -0.75 4.49 5.17 2gj6B1 SER 28 HB2 0.01 -0.03 0.04 -0.04 3.95 3.92 2gj6B1 SER 28 HB3 -0.71 0.00 -0.30 -0.04 3.93 2.88 2gj6B1 GLY 29 H 0.10 0.39 0.15 -0.55 8.43 8.53 2gj6B1 GLY 29 HA2 0.07 -0.07 0.24 -0.51 4.01 3.74 2gj6B1 GLY 29 HA3 0.08 0.08 0.47 -0.51 4.01 4.13 2gj6B1 PHE 30 H -0.08 0.26 -0.04 -0.55 8.34 7.93 2gj6B1 PHE 30 HA 0.03 0.37 0.73 -0.75 4.62 5.00 2gj6B1 PHE 30 HB2 -0.31 0.12 -0.07 -0.04 3.15 2.85 2gj6B1 PHE 30 HB3 -0.15 -0.05 -0.36 -0.04 3.06 2.45 2gj6B1 PHE 30 HD2 0.10 0.11 -0.32 -0.04 7.28 7.13 2gj6B1 PHE 30 HE2 0.03 0.10 -0.23 -0.04 7.38 7.24 2gj6B1 PHE 30 HZ 0.05 -0.00 -0.17 -0.04 7.32 7.16 2gj6B1 HIS 31 H 0.37 0.54 0.26 -0.55 8.41 9.04 2gj6B1 HIS 31 HA 0.39 -0.01 0.38 -0.75 4.63 4.65 2gj6B1 HIS 31 HB2 0.06 -0.02 -0.33 -0.04 3.26 2.93 2gj6B1 HIS 31 HB3 0.12 0.04 -0.14 -0.04 3.20 3.17 2gj6B1 HIS 31 HD2 -0.31 0.13 -0.07 -0.04 6.97 6.67 2gj6B1 HIS 31 HE1 0.07 -0.04 0.04 -0.04 7.75 7.77 2gj6B1 PRO 32 HA -0.04 0.11 0.34 -0.51 4.44 4.34 2gj6B1 PRO 32 HB2 0.03 -0.13 0.16 -0.04 2.28 2.31 2gj6B1 PRO 32 HB3 0.16 0.10 0.16 -0.04 2.02 2.40 2gj6B1 PRO 32 HG2 -0.04 -0.00 0.08 -0.04 2.03 2.02 2gj6B1 PRO 32 HG3 0.03 0.07 0.12 -0.04 2.03 2.21 2gj6B1 PRO 32 HD2 0.02 0.05 0.44 -0.04 3.68 4.14 2gj6B1 PRO 32 HD3 0.16 0.20 0.26 -0.04 3.65 4.22 2gj6B1 SER 33 H -0.15 0.12 0.13 -0.55 8.46 8.02 2gj6B1 SER 33 HA -0.05 0.16 0.29 -0.75 4.49 4.13 2gj6B1 SER 33 HB2 -0.70 0.03 0.07 -0.04 3.95 3.31 2gj6B1 SER 33 HB3 -1.82 0.03 0.07 -0.04 3.93 2.17 2gj6B1 ASP 34 H -0.02 -0.03 -0.18 -0.55 8.40 7.63 2gj6B1 ASP 34 HA -0.01 0.04 0.50 -0.75 4.63 4.41 2gj6B1 ASP 34 HB2 -0.04 -0.04 0.09 -0.04 2.71 2.68 2gj6B1 ASP 34 HB3 -0.06 -0.02 0.09 -0.04 2.70 2.67 2gj6B1 ILE 35 H -0.00 0.24 0.28 -0.55 8.25 8.22 2gj6B1 ILE 35 HA -0.02 0.25 0.90 -0.75 4.18 4.56 2gj6B1 ILE 35 HB -0.14 0.05 -0.38 -0.04 1.89 1.38 2gj6B1 ILE 35 HG12 -0.27 -0.04 -0.22 -0.04 1.49 0.91 2gj6B1 ILE 35 HG13 -0.14 0.20 0.05 -0.04 1.21 1.27 2gj6B1 ILE 35 HG23 -0.13 0.01 -0.06 -0.04 0.93 0.72 2gj6B1 ILE 35 HD13 -0.89 -0.02 -0.15 -0.04 0.88 -0.22 2gj6B1 GLU 36 H -0.08 0.67 0.30 -0.55 8.60 8.95 2gj6B1 GLU 36 HA -0.10 0.14 0.89 -0.75 4.29 4.46 2gj6B1 GLU 36 HB2 -0.06 0.00 0.02 -0.04 2.09 2.01 2gj6B1 GLU 36 HB3 -0.07 -0.10 0.14 -0.04 1.99 1.92 2gj6B1 GLU 36 HG2 -0.08 0.03 -0.11 -0.04 2.34 2.14 2gj6B1 GLU 36 HG3 -0.06 0.03 0.02 -0.04 2.34 2.29 2gj6B1 VAL 37 H -0.26 0.26 0.12 -0.55 8.24 7.81 2gj6B1 VAL 37 HA -0.28 0.36 1.00 -0.75 4.13 4.46 2gj6B1 VAL 37 HB -1.59 -0.02 0.05 -0.04 2.12 0.52 2gj6B1 VAL 37 HG13 -0.55 -0.01 -0.17 -0.04 0.97 0.21 2gj6B1 VAL 37 HG23 -0.38 -0.00 -0.24 -0.04 0.95 0.28 2gj6B1 ASP 38 H -0.16 0.58 0.31 -0.55 8.40 8.58 2gj6B1 ASP 38 HA -0.11 0.18 0.69 -0.75 4.63 4.64 2gj6B1 ASP 38 HB2 -0.06 -0.06 -0.02 -0.04 2.71 2.53 2gj6B1 ASP 38 HB3 -0.04 0.05 0.02 -0.04 2.70 2.68 2gj6B1 LEU 39 H -0.03 0.22 0.13 -0.55 8.37 8.14 2gj6B1 LEU 39 HA -0.03 0.25 0.99 -0.75 4.35 4.82 2gj6B1 LEU 39 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.63 2gj6B1 LEU 39 HB3 -0.03 0.02 -0.06 -0.04 1.64 1.53 2gj6B1 LEU 39 HG -0.01 -0.05 -0.19 -0.04 1.64 1.35 2gj6B1 LEU 39 HD13 -0.07 0.02 -0.23 -0.04 0.93 0.61 2gj6B1 LEU 39 HD23 -0.06 0.02 -0.10 -0.04 0.89 0.71 2gj6B1 LEU 40 H 0.02 0.87 0.33 -0.55 8.37 9.04 2gj6B1 LEU 40 HA 0.00 0.25 0.81 -0.75 4.35 4.66 2gj6B1 LEU 40 HB2 0.01 -0.12 -0.08 -0.04 1.64 1.42 2gj6B1 LEU 40 HB3 -0.01 -0.06 -0.33 -0.04 1.64 1.19 2gj6B1 LEU 40 HG -0.01 0.01 -0.45 -0.04 1.64 1.14 2gj6B1 LEU 40 HD13 -0.01 -0.00 -0.24 -0.04 0.93 0.64 2gj6B1 LEU 40 HD23 -0.01 0.07 -0.38 -0.04 0.89 0.53 2gj6B1 LYS 41 H -0.01 0.91 0.14 -0.55 8.42 8.91 2gj6B1 LYS 41 HA -0.30 0.24 0.98 -0.75 4.32 4.49 2gj6B1 LYS 41 HB2 0.09 -0.01 -0.05 -0.04 1.87 1.86 2gj6B1 LYS 41 HB3 -0.01 0.04 0.09 -0.04 1.79 1.87 2gj6B1 LYS 41 HG2 -0.13 -0.01 -0.27 -0.04 1.46 1.02 2gj6B1 LYS 41 HG3 -0.50 -0.01 -0.06 -0.04 1.46 0.86 2gj6B1 LYS 41 HD2 0.21 -0.01 -0.06 -0.04 1.69 1.80 2gj6B1 LYS 41 HD3 0.05 0.01 -0.05 -0.04 1.68 1.65 2gj6B1 LYS 41 HE2 0.00 0.00 -0.06 -0.04 2.99 2.89 2gj6B1 LYS 41 HE3 0.03 -0.04 -0.06 -0.04 2.99 2.87 2gj6B1 ASN 42 H -0.21 0.83 0.23 -0.55 8.53 8.84 2gj6B1 ASN 42 HA -0.07 0.02 0.34 -0.75 4.76 4.30 2gj6B1 ASN 42 HB2 -0.06 0.10 0.04 -0.04 2.88 2.92 2gj6B1 ASN 42 HB3 -0.04 0.03 0.24 -0.04 2.79 2.97 2gj6B1 ASN 42 HD21 -0.06 -0.07 -0.01 -0.04 7.03 6.85 2gj6B1 ASN 42 HD22 -0.05 0.06 -0.06 -0.04 7.74 7.64 2gj6B1 GLY 43 H -0.03 0.08 -0.39 -0.55 8.43 7.54 2gj6B1 GLY 43 HA2 -0.01 -0.01 0.21 -0.51 4.01 3.68 2gj6B1 GLY 43 HA3 -0.02 0.17 0.62 -0.51 4.01 4.28 2gj6B1 GLU 44 H -0.03 0.45 -0.49 -0.55 8.60 7.99 2gj6B1 GLU 44 HA -0.01 0.06 0.44 -0.75 4.29 4.03 2gj6B1 GLU 44 HB2 -0.01 0.00 -0.09 -0.04 2.09 1.96 2gj6B1 GLU 44 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.96 2gj6B1 GLU 44 HG2 -0.02 0.04 0.00 -0.04 2.34 2.32 2gj6B1 GLU 44 HG3 -0.01 -0.00 0.04 -0.04 2.34 2.32 2gj6B1 ARG 45 H -0.01 0.10 0.15 -0.55 8.46 8.15 2gj6B1 ARG 45 HA -0.01 0.12 0.42 -0.75 4.34 4.12 2gj6B1 ARG 45 HB2 -0.01 0.00 0.09 -0.04 1.90 1.94 2gj6B1 ARG 45 HB3 -0.01 -0.04 0.06 -0.04 1.80 1.77 2gj6B1 ARG 45 HG2 -0.01 0.15 -0.14 -0.04 1.67 1.64 2gj6B1 ARG 45 HG3 -0.02 -0.03 -0.02 -0.04 1.67 1.57 2gj6B1 ARG 45 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 2gj6B1 ARG 45 HD3 -0.01 -0.05 -0.08 -0.04 3.22 3.04 2gj6B1 ILE 46 H 0.00 0.65 0.32 -0.55 8.25 8.67 2gj6B1 ILE 46 HA 0.02 0.06 0.80 -0.75 4.18 4.31 2gj6B1 ILE 46 HB 0.01 0.04 0.05 -0.04 1.89 1.95 2gj6B1 ILE 46 HG12 0.06 -0.00 -0.10 -0.04 1.49 1.40 2gj6B1 ILE 46 HG13 0.03 0.02 -0.15 -0.04 1.21 1.07 2gj6B1 ILE 46 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.73 2gj6B1 ILE 46 HD13 0.11 -0.02 -0.34 -0.04 0.88 0.59 2gj6B1 GLU 47 H 0.01 0.14 0.14 -0.55 8.60 8.34 2gj6B1 GLU 47 HA 0.01 0.14 0.58 -0.75 4.29 4.27 2gj6B1 GLU 47 HB2 0.01 -0.04 0.15 -0.04 2.09 2.16 2gj6B1 GLU 47 HB3 0.00 0.02 -0.03 -0.04 1.99 1.94 2gj6B1 GLU 47 HG2 0.00 0.02 0.03 -0.04 2.34 2.36 2gj6B1 GLU 47 HG3 0.00 0.03 -0.01 -0.04 2.34 2.32 2gj6B1 LYS 48 H 0.01 0.05 -0.04 -0.55 8.42 7.88 2gj6B1 LYS 48 HA -0.00 0.16 0.44 -0.75 4.32 4.16 2gj6B1 LYS 48 HB2 0.00 -0.05 0.14 -0.04 1.87 1.92 2gj6B1 LYS 48 HB3 -0.00 -0.01 0.27 -0.04 1.79 2.01 2gj6B1 LYS 48 HG2 0.00 -0.01 0.04 -0.04 1.46 1.46 2gj6B1 LYS 48 HG3 -0.00 0.05 0.02 -0.04 1.46 1.49 2gj6B1 LYS 48 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 2gj6B1 LYS 48 HD3 0.00 -0.01 0.05 -0.04 1.68 1.68 2gj6B1 LYS 48 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 2gj6B1 LYS 48 HE3 0.00 0.02 0.00 -0.04 2.99 2.98 2gj6B1 VAL 49 H 0.00 0.57 0.10 -0.55 8.24 8.36 2gj6B1 VAL 49 HA -0.04 0.26 0.95 -0.75 4.13 4.54 2gj6B1 VAL 49 HB 0.06 0.03 0.07 -0.04 2.12 2.25 2gj6B1 VAL 49 HG13 0.12 -0.01 -0.14 -0.04 0.97 0.91 2gj6B1 VAL 49 HG23 0.01 -0.05 -0.29 -0.04 0.95 0.58 2gj6B1 GLU 50 H -0.33 0.72 0.43 -0.55 8.60 8.87 2gj6B1 GLU 50 HA -0.19 0.18 1.02 -0.75 4.29 4.54 2gj6B1 GLU 50 HB2 -1.36 -0.05 0.03 -0.04 2.09 0.67 2gj6B1 GLU 50 HB3 -0.35 0.02 0.13 -0.04 1.99 1.75 2gj6B1 GLU 50 HG2 -0.19 -0.05 -0.31 -0.04 2.34 1.76 2gj6B1 GLU 50 HG3 -0.30 -0.01 -0.00 -0.04 2.34 1.98 2gj6B1 HIS 51 H -0.29 0.19 0.23 -0.55 8.41 7.99 2gj6B1 HIS 51 HA -0.31 0.31 0.83 -0.75 4.63 4.71 2gj6B1 HIS 51 HB2 -0.76 0.02 0.17 -0.04 3.26 2.65 2gj6B1 HIS 51 HB3 -1.40 -0.04 0.03 -0.04 3.20 1.75 2gj6B1 HIS 51 HD2 -0.13 0.16 0.00 -0.04 6.97 6.96 2gj6B1 HIS 51 HE1 -0.05 -0.02 0.04 -0.04 7.75 7.67 2gj6B1 SER 52 H 0.06 0.35 0.31 -0.55 8.46 8.64 2gj6B1 SER 52 HA 0.01 0.07 0.61 -0.75 4.49 4.43 2gj6B1 SER 52 HB2 0.10 0.03 0.17 -0.04 3.95 4.20 2gj6B1 SER 52 HB3 0.14 -0.01 0.16 -0.04 3.93 4.18 2gj6B1 ASP 53 H 0.00 0.07 0.17 -0.55 8.40 8.10 2gj6B1 ASP 53 HA -0.00 0.10 0.64 -0.75 4.63 4.62 2gj6B1 ASP 53 HB2 0.00 -0.01 0.09 -0.04 2.71 2.75 2gj6B1 ASP 53 HB3 0.00 0.03 0.10 -0.04 2.70 2.79 2gj6B1 LEU 54 H 0.04 0.07 0.18 -0.55 8.37 8.12 2gj6B1 LEU 54 HA 0.05 0.14 0.38 -0.75 4.35 4.16 2gj6B1 LEU 54 HB2 0.03 0.02 0.15 -0.04 1.64 1.79 2gj6B1 LEU 54 HB3 0.01 -0.06 0.20 -0.04 1.64 1.75 2gj6B1 LEU 54 HG 0.07 0.08 -0.15 -0.04 1.64 1.60 2gj6B1 LEU 54 HD13 -0.16 0.02 0.05 -0.04 0.93 0.79 2gj6B1 LEU 54 HD23 -0.39 -0.02 0.00 -0.04 0.89 0.44 2gj6B1 SER 55 H -0.19 0.38 0.39 -0.55 8.46 8.49 2gj6B1 SER 55 HA -0.11 0.20 0.87 -0.75 4.49 4.69 2gj6B1 SER 55 HB2 -0.12 0.06 -0.12 -0.04 3.95 3.74 2gj6B1 SER 55 HB3 -0.56 -0.02 0.04 -0.04 3.93 3.35 2gj6B1 PHE 56 H -0.58 0.21 0.18 -0.55 8.34 7.60 2gj6B1 PHE 56 HA -0.31 0.17 0.77 -0.75 4.62 4.50 2gj6B1 PHE 56 HB2 -0.23 -0.02 -0.25 -0.04 3.15 2.60 2gj6B1 PHE 56 HB3 -0.38 0.05 -0.34 -0.04 3.06 2.36 2gj6B1 PHE 56 HD2 0.00 0.09 -0.25 -0.04 7.28 7.09 2gj6B1 PHE 56 HE2 0.08 -0.00 -0.05 -0.04 7.38 7.36 2gj6B1 PHE 56 HZ 0.24 -0.02 -0.02 -0.04 7.32 7.48 2gj6B1 SER 57 H 0.12 0.49 0.11 -0.55 8.46 8.63 2gj6B1 SER 57 HA 0.10 0.25 0.84 -0.75 4.49 4.93 2gj6B1 SER 57 HB2 0.04 -0.14 0.03 -0.04 3.95 3.84 2gj6B1 SER 57 HB3 0.06 -0.03 0.16 -0.04 3.93 4.07 2gj6B1 LYS 58 H -0.05 0.16 0.15 -0.55 8.42 8.12 2gj6B1 LYS 58 HA -0.28 0.12 0.36 -0.75 4.32 3.77 2gj6B1 LYS 58 HB2 -0.09 0.02 0.15 -0.04 1.87 1.91 2gj6B1 LYS 58 HB3 -0.09 -0.02 0.11 -0.04 1.79 1.76 2gj6B1 LYS 58 HG2 -0.15 0.03 -0.03 -0.04 1.46 1.27 2gj6B1 LYS 58 HG3 -0.13 0.02 0.07 -0.04 1.46 1.37 2gj6B1 LYS 58 HD2 -0.06 0.02 -0.00 -0.04 1.69 1.60 2gj6B1 LYS 58 HD3 -0.06 0.00 0.02 -0.04 1.68 1.60 2gj6B1 LYS 58 HE2 -0.04 -0.03 -0.00 -0.04 2.99 2.87 2gj6B1 LYS 58 HE3 -0.05 0.01 -0.07 -0.04 2.99 2.83 2gj6B1 ASP 59 H -0.10 0.02 -0.23 -0.55 8.40 7.54 2gj6B1 ASP 59 HA -0.14 0.22 0.65 -0.75 4.63 4.61 2gj6B1 ASP 59 HB2 0.01 0.07 0.13 -0.04 2.71 2.88 2gj6B1 ASP 59 HB3 -0.03 -0.00 0.03 -0.04 2.70 2.65 2gj6B1 TRP 60 H -0.41 0.46 -0.55 -0.55 7.97 6.92 2gj6B1 TRP 60 HA -0.21 0.11 0.22 -0.75 4.62 3.99 2gj6B1 TRP 60 HB2 -0.24 0.11 0.08 -0.04 3.23 3.14 2gj6B1 TRP 60 HB3 -0.40 -0.05 0.12 -0.04 3.23 2.86 2gj6B1 TRP 60 HD1 -0.11 0.07 -0.28 -0.04 7.22 6.86 2gj6B1 TRP 60 HE1 -0.05 -0.02 -0.04 -0.04 10.20 10.04 2gj6B1 TRP 60 HE3 -0.84 -0.02 -0.01 -0.04 7.59 6.69 2gj6B1 TRP 60 HZ2 -0.02 -0.02 -0.01 -0.04 7.44 7.35 2gj6B1 TRP 60 HZ3 0.00 -0.02 -0.02 -0.04 7.13 7.05 2gj6B1 TRP 60 HH2 0.03 -0.03 -0.01 -0.04 7.19 7.14 2gj6B1 SER 61 H -0.01 -0.08 -0.58 -0.55 8.46 7.25 2gj6B1 SER 61 HA -0.10 0.25 0.54 -0.75 4.49 4.43 2gj6B1 SER 61 HB2 0.01 0.03 -0.33 -0.04 3.95 3.63 2gj6B1 SER 61 HB3 0.03 0.07 -0.14 -0.04 3.93 3.85 2gj6B1 PHE 62 H -0.35 0.71 0.29 -0.55 8.34 8.42 2gj6B1 PHE 62 HA -0.21 0.24 0.68 -0.75 4.62 4.58 2gj6B1 PHE 62 HB2 -1.65 0.01 0.06 -0.04 3.15 1.53 2gj6B1 PHE 62 HB3 -0.56 0.03 0.12 -0.04 3.06 2.61 2gj6B1 PHE 62 HD2 -0.30 0.19 -0.10 -0.04 7.28 7.02 2gj6B1 PHE 62 HE2 -0.53 -0.08 -0.04 -0.04 7.38 6.69 2gj6B1 PHE 62 HZ -0.18 -0.04 0.00 -0.04 7.32 7.06 2gj6B1 TYR 63 H -0.23 0.55 0.37 -0.55 8.29 8.43 2gj6B1 TYR 63 HA 0.17 0.28 0.71 -0.75 4.56 4.96 2gj6B1 TYR 63 HB2 0.02 0.01 0.09 -0.04 3.06 3.14 2gj6B1 TYR 63 HB3 0.03 -0.07 0.05 -0.04 2.98 2.95 2gj6B1 TYR 63 HD2 0.17 -0.01 -0.34 -0.04 7.15 6.93 2gj6B1 TYR 63 HE2 0.06 0.03 -0.25 -0.04 6.85 6.65 2gj6B1 LEU 64 H 0.33 0.47 0.22 -0.55 8.37 8.84 2gj6B1 LEU 64 HA 0.31 0.07 0.71 -0.75 4.35 4.68 2gj6B1 LEU 64 HB2 0.45 -0.06 -0.53 -0.04 1.64 1.46 2gj6B1 LEU 64 HB3 0.39 -0.03 -0.03 -0.04 1.64 1.93 2gj6B1 LEU 64 HG 0.22 0.01 -0.08 -0.04 1.64 1.75 2gj6B1 LEU 64 HD13 0.18 0.00 -0.05 -0.04 0.93 1.03 2gj6B1 LEU 64 HD23 0.32 -0.00 -0.07 -0.04 0.89 1.09 2gj6B1 LEU 65 H 0.28 0.13 0.22 -0.55 8.37 8.45 2gj6B1 LEU 65 HA 0.42 0.26 1.10 -0.75 4.35 5.38 2gj6B1 LEU 65 HB2 0.28 -0.00 0.03 -0.04 1.64 1.91 2gj6B1 LEU 65 HB3 0.22 -0.08 0.15 -0.04 1.64 1.89 2gj6B1 LEU 65 HG 0.26 0.03 -0.38 -0.04 1.64 1.51 2gj6B1 LEU 65 HD13 0.14 0.03 -0.14 -0.04 0.93 0.92 2gj6B1 LEU 65 HD23 -0.13 -0.01 -0.11 -0.04 0.89 0.60 2gj6B1 TYR 66 H 0.39 0.74 0.36 -0.55 8.29 9.23 2gj6B1 TYR 66 HA 0.12 0.33 1.16 -0.75 4.56 5.41 2gj6B1 TYR 66 HB2 0.03 -0.02 0.14 -0.04 3.06 3.18 2gj6B1 TYR 66 HB3 0.00 -0.01 -0.06 -0.04 2.98 2.88 2gj6B1 TYR 66 HD2 0.02 0.00 -0.19 -0.04 7.15 6.94 2gj6B1 TYR 66 HE2 -0.10 0.01 -0.07 -0.04 6.85 6.65 2gj6B1 TYR 67 H -0.14 0.75 0.41 -0.55 8.29 8.75 2gj6B1 TYR 67 HA -0.02 0.39 1.16 -0.75 4.56 5.33 2gj6B1 TYR 67 HB2 0.05 -0.03 -0.02 -0.04 3.06 3.02 2gj6B1 TYR 67 HB3 -0.04 -0.01 -0.27 -0.04 2.98 2.62 2gj6B1 TYR 67 HD2 0.06 -0.02 -0.30 -0.04 7.15 6.85 2gj6B1 TYR 67 HE2 -0.05 -0.01 -0.19 -0.04 6.85 6.56 2gj6B1 THR 68 H 0.09 0.47 0.35 -0.55 8.28 8.65 2gj6B1 THR 68 HA 0.05 0.21 0.96 -0.75 4.39 4.86 2gj6B1 THR 68 HB -0.13 -0.10 -0.12 -0.04 4.32 3.94 2gj6B1 THR 68 HG23 -0.01 0.17 0.06 -0.04 1.22 1.39 2gj6B1 GLU 69 H -0.02 0.16 0.21 -0.55 8.60 8.40 2gj6B1 GLU 69 HA -0.68 0.21 0.84 -0.75 4.29 3.91 2gj6B1 GLU 69 HB2 -0.19 -0.02 0.20 -0.04 2.09 2.04 2gj6B1 GLU 69 HB3 -0.15 -0.02 0.09 -0.04 1.99 1.88 2gj6B1 GLU 69 HG2 -0.33 0.00 0.05 -0.04 2.34 2.02 2gj6B1 GLU 69 HG3 -1.05 0.05 0.11 -0.04 2.34 1.41 2gj6B1 PHE 70 H -0.05 0.64 0.35 -0.55 8.34 8.72 2gj6B1 PHE 70 HA -0.14 0.10 0.45 -0.75 4.62 4.28 2gj6B1 PHE 70 HB2 -0.24 -0.03 0.00 -0.04 3.15 2.84 2gj6B1 PHE 70 HB3 -0.28 0.08 -0.37 -0.04 3.06 2.46 2gj6B1 PHE 70 HD2 -0.78 0.00 -0.29 -0.04 7.28 6.17 2gj6B1 PHE 70 HE2 -0.76 0.01 -0.26 -0.04 7.38 6.32 2gj6B1 PHE 70 HZ -1.28 0.01 -0.13 -0.04 7.32 5.89 2gj6B1 THR 71 H -0.06 0.19 -0.01 -0.55 8.28 7.86 2gj6B1 THR 71 HA -0.39 0.36 0.81 -0.75 4.39 4.40 2gj6B1 THR 71 HB -0.06 -0.04 0.10 -0.04 4.32 4.28 2gj6B1 THR 71 HG23 -0.09 0.02 -0.28 -0.04 1.22 0.83 2gj6B1 PRO 72 HA 0.13 0.02 0.37 -0.51 4.44 4.45 2gj6B1 PRO 72 HB2 0.18 0.03 -0.13 -0.04 2.28 2.32 2gj6B1 PRO 72 HB3 0.05 0.03 0.01 -0.04 2.02 2.07 2gj6B1 PRO 72 HG2 -0.15 0.15 -0.00 -0.04 2.03 1.99 2gj6B1 PRO 72 HG3 -0.29 0.00 -0.00 -0.04 2.03 1.70 2gj6B1 PRO 72 HD2 -0.53 0.42 0.24 -0.04 3.68 3.76 2gj6B1 PRO 72 HD3 -1.90 0.07 -0.17 -0.04 3.65 1.61 2gj6B1 THR 73 H 0.26 0.19 0.17 -0.55 8.28 8.35 2gj6B1 THR 73 HA 0.07 0.14 0.66 -0.75 4.39 4.50 2gj6B1 THR 73 HB 0.06 -0.12 0.24 -0.04 4.32 4.45 2gj6B1 THR 73 HG23 0.05 0.07 -0.07 -0.04 1.22 1.22 2gj6B1 GLU 74 H 0.06 0.13 0.16 -0.55 8.60 8.39 2gj6B1 GLU 74 HA 0.06 0.20 0.74 -0.75 4.29 4.54 2gj6B1 GLU 74 HB2 0.03 -0.03 0.13 -0.04 2.09 2.18 2gj6B1 GLU 74 HB3 0.03 0.06 0.05 -0.04 1.99 2.08 2gj6B1 GLU 74 HG2 0.03 -0.09 0.02 -0.04 2.34 2.26 2gj6B1 GLU 74 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 2gj6B1 LYS 75 H 0.05 -0.02 0.05 -0.55 8.42 7.95 2gj6B1 LYS 75 HA 0.03 0.19 0.32 -0.75 4.32 4.11 2gj6B1 LYS 75 HB2 0.02 0.04 -0.02 -0.04 1.87 1.86 2gj6B1 LYS 75 HB3 0.02 0.04 0.05 -0.04 1.79 1.86 2gj6B1 LYS 75 HG2 0.02 0.03 0.06 -0.04 1.46 1.53 2gj6B1 LYS 75 HG3 0.04 -0.18 0.17 -0.04 1.46 1.46 2gj6B1 LYS 75 HD2 0.02 0.04 -0.02 -0.04 1.69 1.68 2gj6B1 LYS 75 HD3 0.02 0.04 0.02 -0.04 1.68 1.71 2gj6B1 LYS 75 HE2 0.02 0.01 0.04 -0.04 2.99 3.02 2gj6B1 LYS 75 HE3 0.04 -0.09 0.04 -0.04 2.99 2.94 2gj6B1 ASP 76 H 0.09 -0.07 -0.20 -0.55 8.40 7.67 2gj6B1 ASP 76 HA -0.03 0.06 0.46 -0.75 4.63 4.37 2gj6B1 ASP 76 HB2 0.19 -0.08 0.05 -0.04 2.71 2.82 2gj6B1 ASP 76 HB3 -0.18 0.06 -0.07 -0.04 2.70 2.48 2gj6B1 GLU 77 H -0.09 0.11 0.24 -0.55 8.60 8.31 2gj6B1 GLU 77 HA 0.11 0.20 0.80 -0.75 4.29 4.65 2gj6B1 GLU 77 HB2 -0.03 -0.13 0.15 -0.04 2.09 2.04 2gj6B1 GLU 77 HB3 0.03 0.03 -0.01 -0.04 1.99 2.00 2gj6B1 GLU 77 HG2 0.02 0.12 -0.10 -0.04 2.34 2.34 2gj6B1 GLU 77 HG3 0.00 -0.00 0.05 -0.04 2.34 2.34 2gj6B1 TYR 78 H 0.36 0.26 0.23 -0.55 8.29 8.59 2gj6B1 TYR 78 HA 0.07 0.34 1.13 -0.75 4.56 5.35 2gj6B1 TYR 78 HB2 0.34 -0.02 0.09 -0.04 3.06 3.42 2gj6B1 TYR 78 HB3 -0.09 0.05 -0.01 -0.04 2.98 2.89 2gj6B1 TYR 78 HD2 0.21 0.11 -0.08 -0.04 7.15 7.34 2gj6B1 TYR 78 HE2 0.17 -0.03 -0.12 -0.04 6.85 6.83 2gj6B1 ALA 79 H 0.11 0.57 0.33 -0.55 8.40 8.87 2gj6B1 ALA 79 HA 0.14 0.16 0.81 -0.75 4.34 4.70 2gj6B1 ALA 79 HB3 0.06 -0.00 -0.19 -0.04 1.41 1.23 2gj6B1 CYS 80 H 0.05 0.71 0.30 -0.55 8.50 9.01 2gj6B1 CYS 80 HA -0.02 0.26 1.09 -0.75 4.58 5.15 2gj6B1 CYS 80 HB2 0.01 -0.01 -0.06 -0.04 2.97 2.86 2gj6B1 CYS 80 HB3 0.02 -0.03 0.06 -0.04 2.97 2.97 2gj6B1 ARG 81 H -0.06 0.78 0.33 -0.55 8.46 8.95 2gj6B1 ARG 81 HA -0.03 0.33 1.05 -0.75 4.34 4.93 2gj6B1 ARG 81 HB2 -0.03 -0.06 -0.13 -0.04 1.90 1.65 2gj6B1 ARG 81 HB3 -0.06 -0.08 0.07 -0.04 1.80 1.69 2gj6B1 ARG 81 HG2 -0.03 0.13 -0.13 -0.04 1.67 1.60 2gj6B1 ARG 81 HG3 -0.02 -0.03 -0.14 -0.04 1.67 1.43 2gj6B1 ARG 81 HD2 -0.04 -0.05 -0.16 -0.04 3.22 2.92 2gj6B1 ARG 81 HD3 -0.05 0.02 -0.37 -0.04 3.22 2.79 2gj6B1 VAL 82 H -0.05 0.77 0.33 -0.55 8.24 8.74 2gj6B1 VAL 82 HA -0.13 0.38 1.23 -0.75 4.13 4.85 2gj6B1 VAL 82 HB -0.07 -0.04 0.06 -0.04 2.12 2.03 2gj6B1 VAL 82 HG13 -0.15 -0.00 -0.17 -0.04 0.97 0.60 2gj6B1 VAL 82 HG23 -0.12 -0.02 -0.27 -0.04 0.95 0.50 2gj6B1 ASN 83 H -0.09 0.79 0.38 -0.55 8.53 9.07 2gj6B1 ASN 83 HA -0.01 0.15 0.87 -0.75 4.76 5.01 2gj6B1 ASN 83 HB2 -0.04 -0.01 -0.07 -0.04 2.88 2.72 2gj6B1 ASN 83 HB3 -0.04 -0.06 0.03 -0.04 2.79 2.68 2gj6B1 ASN 83 HD21 -0.02 0.06 -0.10 -0.04 7.03 6.93 2gj6B1 ASN 83 HD22 -0.03 -0.05 -0.09 -0.04 7.74 7.54 2gj6B1 HIS 84 H 0.04 0.41 0.18 -0.55 8.41 8.50 2gj6B1 HIS 84 HA -0.04 0.22 0.71 -0.75 4.63 4.76 2gj6B1 HIS 84 HB2 -0.11 0.06 -0.39 -0.04 3.26 2.78 2gj6B1 HIS 84 HB3 -0.03 -0.04 -0.09 -0.04 3.20 2.99 2gj6B1 HIS 84 HD2 -0.07 0.09 -0.09 -0.04 6.97 6.85 2gj6B1 HIS 84 HE1 0.15 0.22 -0.03 -0.04 7.75 8.04 2gj6B1 VAL 85 H -0.52 0.24 0.14 -0.55 8.24 7.55 2gj6B1 VAL 85 HA -0.07 0.09 0.39 -0.75 4.13 3.79 2gj6B1 VAL 85 HB -0.05 0.04 -0.09 -0.04 2.12 1.98 2gj6B1 VAL 85 HG13 -0.07 0.00 0.06 -0.04 0.97 0.92 2gj6B1 VAL 85 HG23 -0.30 0.01 0.11 -0.04 0.95 0.73 2gj6B1 THR 86 H 0.25 0.05 -0.36 -0.55 8.28 7.67 2gj6B1 THR 86 HA 0.08 0.12 0.33 -0.75 4.39 4.16 2gj6B1 THR 86 HB 0.12 -0.01 0.06 -0.04 4.32 4.44 2gj6B1 THR 86 HG23 0.22 -0.01 -0.19 -0.04 1.22 1.20 2gj6B1 LEU 87 H 0.06 0.41 -0.56 -0.55 8.37 7.73 2gj6B1 LEU 87 HA 0.04 0.08 0.88 -0.75 4.35 4.59 2gj6B1 LEU 87 HB2 0.04 0.02 0.11 -0.04 1.64 1.76 2gj6B1 LEU 87 HB3 0.02 0.26 0.07 -0.04 1.64 1.95 2gj6B1 LEU 87 HG 0.07 -0.12 -0.29 -0.04 1.64 1.26 2gj6B1 LEU 87 HD13 0.01 -0.04 -0.02 -0.04 0.93 0.83 2gj6B1 LEU 87 HD23 0.02 0.03 -0.01 -0.04 0.89 0.89 2gj6B1 SER 88 H 0.02 0.10 0.14 -0.55 8.46 8.17 2gj6B1 SER 88 HA 0.01 0.14 0.52 -0.75 4.49 4.40 2gj6B1 SER 88 HB2 0.01 -0.01 -0.00 -0.04 3.95 3.91 2gj6B1 SER 88 HB3 0.01 0.01 0.08 -0.04 3.93 3.98 2gj6B1 GLN 89 H 0.01 0.19 -0.00 -0.55 8.47 8.12 2gj6B1 GLN 89 HA -0.00 0.15 0.51 -0.75 4.36 4.26 2gj6B1 GLN 89 HB2 0.00 -0.04 0.00 -0.04 2.15 2.07 2gj6B1 GLN 89 HB3 -0.00 0.04 0.11 -0.04 2.02 2.13 2gj6B1 GLN 89 HG2 -0.00 0.05 0.05 -0.04 2.40 2.46 2gj6B1 GLN 89 HG3 0.00 -0.07 -0.38 -0.04 2.39 1.90 2gj6B1 GLN 89 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 2gj6B1 GLN 89 HE22 -0.00 0.02 -0.00 -0.04 7.69 7.66 2gj6B1 PRO 90 HA -0.01 0.14 0.85 -0.51 4.44 4.91 2gj6B1 PRO 90 HB2 -0.02 0.02 -0.18 -0.04 2.28 2.05 2gj6B1 PRO 90 HB3 -0.02 0.00 -0.04 -0.04 2.02 1.91 2gj6B1 PRO 90 HG2 -0.01 0.01 -0.01 -0.04 2.03 1.97 2gj6B1 PRO 90 HG3 -0.02 0.02 -0.02 -0.04 2.03 1.98 2gj6B1 PRO 90 HD2 -0.01 0.07 0.17 -0.04 3.68 3.87 2gj6B1 PRO 90 HD3 -0.01 0.14 0.06 -0.04 3.65 3.80 2gj6B1 LYS 91 H -0.02 0.64 0.37 -0.55 8.42 8.85 2gj6B1 LYS 91 HA -0.00 0.08 0.65 -0.75 4.32 4.29 2gj6B1 LYS 91 HB2 -0.02 0.05 0.17 -0.04 1.87 2.03 2gj6B1 LYS 91 HB3 -0.02 -0.08 0.06 -0.04 1.79 1.71 2gj6B1 LYS 91 HG2 0.00 -0.01 -0.11 -0.04 1.46 1.29 2gj6B1 LYS 91 HG3 0.00 0.00 0.03 -0.04 1.46 1.46 2gj6B1 LYS 91 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.64 2gj6B1 LYS 91 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.60 2gj6B1 LYS 91 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 2gj6B1 LYS 91 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2gj6B1 ILE 92 H 0.00 0.21 0.16 -0.55 8.25 8.08 2gj6B1 ILE 92 HA -0.00 0.30 0.99 -0.75 4.18 4.72 2gj6B1 ILE 92 HB 0.01 -0.03 0.10 -0.04 1.89 1.93 2gj6B1 ILE 92 HG12 -0.01 0.00 -0.45 -0.04 1.49 1.00 2gj6B1 ILE 92 HG13 0.00 0.03 -0.06 -0.04 1.21 1.13 2gj6B1 ILE 92 HG23 0.02 -0.02 -0.21 -0.04 0.93 0.68 2gj6B1 ILE 92 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.70 2gj6B1 VAL 93 H 0.02 0.68 0.22 -0.55 8.24 8.61 2gj6B1 VAL 93 HA 0.04 0.16 0.99 -0.75 4.13 4.57 2gj6B1 VAL 93 HB 0.05 -0.05 0.08 -0.04 2.12 2.16 2gj6B1 VAL 93 HG13 0.08 0.04 -0.06 -0.04 0.97 0.99 2gj6B1 VAL 93 HG23 0.03 0.01 -0.15 -0.04 0.95 0.79 2gj6B1 LYS 94 H 0.06 0.15 0.10 -0.55 8.42 8.18 2gj6B1 LYS 94 HA 0.12 0.07 0.68 -0.75 4.32 4.44 2gj6B1 LYS 94 HB2 0.06 -0.02 0.06 -0.04 1.87 1.93 2gj6B1 LYS 94 HB3 0.09 0.09 0.04 -0.04 1.79 1.97 2gj6B1 LYS 94 HG2 0.05 -0.01 -0.08 -0.04 1.46 1.38 2gj6B1 LYS 94 HG3 0.05 -0.03 -0.07 -0.04 1.46 1.36 2gj6B1 LYS 94 HD2 0.03 0.00 -0.03 -0.04 1.69 1.65 2gj6B1 LYS 94 HD3 0.03 0.00 0.00 -0.04 1.68 1.67 2gj6B1 LYS 94 HE2 0.04 0.05 -0.02 -0.04 2.99 3.02 2gj6B1 LYS 94 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.91 2gj6B1 TRP 95 H 0.34 0.88 0.41 -0.55 7.97 9.06 2gj6B1 TRP 95 HA 0.07 0.09 0.59 -0.75 4.62 4.62 2gj6B1 TRP 95 HB2 0.07 -0.03 -0.05 -0.04 3.23 3.18 2gj6B1 TRP 95 HB3 0.15 -0.07 0.17 -0.04 3.23 3.45 2gj6B1 TRP 95 HD1 0.08 0.18 -0.30 -0.04 7.22 7.14 2gj6B1 TRP 95 HE1 0.12 0.03 -0.07 -0.04 10.20 10.24 2gj6B1 TRP 95 HE3 0.33 -0.03 -0.01 -0.04 7.59 7.84 2gj6B1 TRP 95 HZ2 0.17 0.02 -0.02 -0.04 7.44 7.58 2gj6B1 TRP 95 HZ3 0.30 0.02 -0.02 -0.04 7.13 7.39 2gj6B1 TRP 95 HH2 0.14 -0.03 -0.05 -0.04 7.19 7.21 2gj6B1 ASP 96 H 0.04 0.33 0.22 -0.55 8.40 8.43 2gj6B1 ASP 96 HA -0.33 0.11 0.81 -0.75 4.63 4.47 2gj6B1 ASP 96 HB2 -0.05 0.08 -0.01 -0.04 2.71 2.69 2gj6B1 ASP 96 HB3 -0.04 0.01 0.14 -0.04 2.70 2.77 2gj6B1 ARG 97 H -0.56 0.16 0.12 -0.55 8.46 7.63 2gj6B1 ARG 97 HA -0.43 0.17 0.32 -0.75 4.34 3.64 2gj6B1 ARG 97 HB2 -0.18 0.03 0.06 -0.04 1.90 1.77 2gj6B1 ARG 97 HB3 -0.86 0.01 0.06 -0.04 1.80 0.97 2gj6B1 ARG 97 HG2 -0.45 -0.10 0.18 -0.04 1.67 1.26 2gj6B1 ARG 97 HG3 -0.23 0.03 0.04 -0.04 1.67 1.46 2gj6B1 ARG 97 HD2 -0.96 0.02 0.01 -0.04 3.22 2.24 2gj6B1 ARG 97 HD3 -0.28 0.04 0.03 -0.04 3.22 2.97 2gj6B1 ASP 98 H -0.15 0.02 -0.10 -0.55 8.40 7.63 2gj6B1 ASP 98 HA -0.02 0.15 0.59 -0.75 4.63 4.60 2gj6B1 ASP 98 HB2 -0.05 -0.00 0.02 -0.04 2.71 2.64 2gj6B1 ASP 98 HB3 -0.02 0.03 0.17 -0.04 2.70 2.83 2gj6B1 MET 99 H -0.00 0.37 -0.84 -0.55 8.47 7.45 2gj6B1 MET 99 HA 0.03 0.16 0.54 -0.75 4.52 4.49 2gj6B1 MET 99 HB2 0.05 0.12 0.09 -0.04 2.15 2.37 2gj6B1 MET 99 HB3 0.05 -0.00 0.07 -0.04 2.03 2.11 2gj6B1 MET 99 HG2 -0.02 -0.14 -0.70 -0.04 2.63 1.73 2gj6B1 MET 99 HG3 -0.00 -0.03 -0.10 -0.04 2.56 2.39 2gj6B1 MET 99 HE3 0.03 -0.00 0.03 -0.04 2.10 2.11