============================================================================= 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. TYR 3 0.840 -33.053 19.989 4.440 -99.200 -91.000 PHE 9 1.000 -31.338 15.202 -14.981 -99.200 -91.000 PHE 10 1.000 -23.608 11.272 -15.032 -99.200 -91.000 HIS 13 0.900 -20.531 12.127 -24.356 -99.200 -91.000 HIS 21 0.900 -13.522 26.585 -11.615 -99.200 -91.000 TRP 53 1.040 -11.449 15.183 -19.644 -99.200 -91.000 TRP6 53 1.020 -11.342 16.861 -17.958 -99.200 -91.000 TYR 57 0.840 -7.845 19.125 -14.417 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gv3A1 SER 6 H -0.09 0.11 0.08 -0.55 8.46 8.01 3gv3A1 SER 6 HA -0.11 0.18 0.74 -0.75 4.49 4.55 3gv3A1 TYR 7 H 0.02 0.08 -0.51 -0.55 8.29 7.34 3gv3A1 TYR 7 HA -0.00 0.21 0.56 -0.75 4.56 4.57 3gv3A1 TYR 7 HB2 -0.01 0.01 -0.03 -0.04 3.06 3.00 3gv3A1 TYR 7 HB3 -0.01 -0.00 0.08 -0.04 2.98 3.01 3gv3A1 TYR 7 HD2 -0.00 0.02 -0.02 -0.04 7.15 7.10 3gv3A1 TYR 7 HE2 -0.00 -0.00 -0.03 -0.04 6.85 6.77 3gv3A1 ARG 8 H 0.02 0.21 -0.35 -0.55 8.46 7.79 3gv3A1 ARG 8 HA 0.04 0.02 0.60 -0.75 4.34 4.24 3gv3A1 ARG 8 HB2 -0.00 0.03 -0.01 -0.04 1.90 1.88 3gv3A1 ARG 8 HB3 -0.01 0.02 0.01 -0.04 1.80 1.78 3gv3A1 ARG 8 HG2 0.04 -0.11 -0.08 -0.04 1.67 1.49 3gv3A1 ARG 8 HG3 0.01 0.12 0.03 -0.04 1.67 1.79 3gv3A1 CYS 9 H 0.01 0.06 0.12 -0.55 8.50 8.14 3gv3A1 CYS 9 HA 0.01 0.09 0.45 -0.75 4.58 4.37 3gv3A1 CYS 9 HB2 -0.01 -0.01 0.10 -0.04 2.97 3.01 3gv3A1 CYS 9 HB3 -0.00 -0.04 -0.02 -0.04 2.97 2.86 3gv3A1 PRO 10 HA -0.00 0.13 0.25 -0.51 4.44 4.30 3gv3A1 PRO 10 HB2 0.01 -0.01 -0.05 -0.04 2.28 2.18 3gv3A1 PRO 10 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 3gv3A1 PRO 10 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 3gv3A1 PRO 10 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 3gv3A1 PRO 10 HD2 0.00 0.04 0.17 -0.04 3.68 3.85 3gv3A1 PRO 10 HD3 0.00 0.20 0.17 -0.04 3.65 3.98 3gv3A1 CYS 11 H 0.00 0.14 -0.21 -0.55 8.50 7.88 3gv3A1 CYS 11 HA 0.02 0.09 0.82 -0.75 4.58 4.76 3gv3A1 CYS 11 HB2 0.02 0.12 0.13 -0.04 2.97 3.20 3gv3A1 CYS 11 HB3 0.06 -0.02 -0.05 -0.04 2.97 2.92 3gv3A1 ARG 12 H -0.05 0.18 0.14 -0.55 8.46 8.18 3gv3A1 ARG 12 HA -0.20 0.12 0.71 -0.75 4.34 4.22 3gv3A1 ARG 12 HB2 -0.17 0.08 0.08 -0.04 1.90 1.84 3gv3A1 ARG 12 HB3 -0.54 -0.03 -0.00 -0.04 1.80 1.18 3gv3A1 ARG 12 HG2 -0.21 0.04 0.01 -0.04 1.67 1.48 3gv3A1 ARG 12 HG3 -0.41 -0.02 -0.01 -0.04 1.67 1.18 3gv3A1 ARG 12 HD2 -0.60 0.00 0.16 -0.04 3.22 2.74 3gv3A1 ARG 12 HD3 -0.26 0.01 0.07 -0.04 3.22 3.00 3gv3A1 PHE 13 H 0.02 0.16 0.16 -0.55 8.34 8.13 3gv3A1 PHE 13 HA -0.12 0.20 0.84 -0.75 4.62 4.79 3gv3A1 PHE 13 HB2 -0.03 -0.04 -0.01 -0.04 3.15 3.02 3gv3A1 PHE 13 HB3 -0.12 0.04 0.03 -0.04 3.06 2.97 3gv3A1 PHE 13 HD2 -0.08 -0.01 0.01 -0.04 7.28 7.16 3gv3A1 PHE 13 HE2 -0.04 0.01 -0.02 -0.04 7.38 7.29 3gv3A1 PHE 13 HZ -0.03 0.00 -0.02 -0.04 7.32 7.23 3gv3A1 PHE 14 H -0.35 0.23 0.12 -0.55 8.34 7.78 3gv3A1 PHE 14 HA 0.07 0.22 0.65 -0.75 4.62 4.81 3gv3A1 PHE 14 HB2 0.01 -0.07 -0.48 -0.04 3.15 2.57 3gv3A1 PHE 14 HB3 0.02 0.06 -0.38 -0.04 3.06 2.72 3gv3A1 PHE 14 HD2 0.01 0.02 -0.45 -0.04 7.28 6.81 3gv3A1 PHE 14 HE2 0.00 0.02 -0.09 -0.04 7.38 7.27 3gv3A1 PHE 14 HZ 0.01 0.03 -0.03 -0.04 7.32 7.28 3gv3A1 GLU 15 H 0.22 0.76 0.29 -0.55 8.60 9.33 3gv3A1 GLU 15 HA 0.12 0.14 0.79 -0.75 4.29 4.58 3gv3A1 GLU 15 HB2 0.10 0.11 0.18 -0.04 2.09 2.44 3gv3A1 GLU 15 HB3 0.11 -0.16 0.03 -0.04 1.99 1.92 3gv3A1 GLU 15 HG2 0.08 0.03 -0.02 -0.04 2.34 2.39 3gv3A1 GLU 15 HG3 0.07 0.01 -0.00 -0.04 2.34 2.37 3gv3A1 SER 16 H 0.18 0.19 0.16 -0.55 8.46 8.45 3gv3A1 SER 16 HA -0.02 0.18 1.11 -0.75 4.49 5.01 3gv3A1 SER 16 HB2 0.03 0.04 0.02 -0.04 3.95 4.00 3gv3A1 SER 16 HB3 -0.23 0.03 0.13 -0.04 3.93 3.81 3gv3A1 HIS 17 H 0.15 0.03 0.02 -0.55 8.41 8.06 3gv3A1 HIS 17 HA 0.09 0.30 0.90 -0.75 4.63 5.16 3gv3A1 HIS 17 HB2 0.04 -0.01 0.07 -0.04 3.26 3.32 3gv3A1 HIS 17 HB3 0.05 0.04 0.17 -0.04 3.20 3.42 3gv3A1 HIS 17 HD2 0.04 0.01 0.02 -0.04 6.97 6.99 3gv3A1 HIS 17 HE1 0.04 0.02 -0.05 -0.04 7.75 7.71 3gv3A1 ILE 18 H 0.12 0.05 -0.16 -0.55 8.25 7.71 3gv3A1 ILE 18 HA 0.13 0.05 0.40 -0.75 4.18 4.01 3gv3A1 ILE 18 HB 0.22 -0.01 -0.05 -0.04 1.89 2.01 3gv3A1 ILE 18 HG12 0.11 -0.21 -0.06 -0.04 1.49 1.29 3gv3A1 ILE 18 HG13 0.09 0.08 -0.09 -0.04 1.21 1.25 3gv3A1 ILE 18 HG23 0.17 0.03 -0.25 -0.04 0.93 0.85 3gv3A1 ILE 18 HD13 0.08 0.03 -0.08 -0.04 0.88 0.86 3gv3A1 ALA 19 H 0.07 0.13 0.15 -0.55 8.40 8.20 3gv3A1 ALA 19 HA -0.03 0.14 0.63 -0.75 4.34 4.32 3gv3A1 ALA 19 HB3 -0.06 0.01 0.08 -0.04 1.41 1.40 3gv3A1 ARG 20 H -1.02 0.20 0.13 -0.55 8.46 7.22 3gv3A1 ARG 20 HA -1.50 0.11 0.36 -0.75 4.34 2.56 3gv3A1 ARG 20 HB2 -2.63 -0.00 0.08 -0.04 1.90 -0.69 3gv3A1 ARG 20 HB3 -0.85 -0.03 0.10 -0.04 1.80 0.98 3gv3A1 ARG 20 HG2 -0.43 0.00 -0.23 -0.04 1.67 0.97 3gv3A1 ARG 20 HG3 -0.87 0.03 0.00 -0.04 1.67 0.79 3gv3A1 ARG 20 HD2 0.03 0.07 -0.04 -0.04 3.22 3.24 3gv3A1 ARG 20 HD3 -0.58 -0.04 -0.03 -0.04 3.22 2.53 3gv3A1 ALA 21 H -0.32 0.05 -0.18 -0.55 8.40 7.41 3gv3A1 ALA 21 HA -0.17 0.18 0.39 -0.75 4.34 3.99 3gv3A1 ALA 21 HB3 -0.11 0.01 0.07 -0.04 1.41 1.34 3gv3A1 ASN 22 H -0.16 0.40 -0.70 -0.55 8.53 7.52 3gv3A1 ASN 22 HA -0.05 0.21 0.68 -0.75 4.76 4.85 3gv3A1 ASN 22 HB2 -0.04 -0.02 0.01 -0.04 2.88 2.80 3gv3A1 ASN 22 HB3 -0.02 0.05 0.09 -0.04 2.79 2.87 3gv3A1 ASN 22 HD21 0.00 -0.04 0.06 -0.04 7.03 7.02 3gv3A1 ASN 22 HD22 0.01 0.03 0.05 -0.04 7.74 7.79 3gv3A1 VAL 23 H -0.14 0.55 -0.23 -0.55 8.24 7.88 3gv3A1 VAL 23 HA -0.03 0.12 0.89 -0.75 4.13 4.35 3gv3A1 VAL 23 HB -0.17 0.16 0.09 -0.04 2.12 2.16 3gv3A1 VAL 23 HG13 0.04 0.01 -0.31 -0.04 0.97 0.68 3gv3A1 VAL 23 HG23 0.18 -0.00 -0.24 -0.04 0.95 0.85 3gv3A1 LYS 24 H -0.09 0.64 0.29 -0.55 8.42 8.71 3gv3A1 LYS 24 HA 0.01 0.10 0.55 -0.75 4.32 4.23 3gv3A1 LYS 24 HB2 -0.21 -0.02 0.03 -0.04 1.87 1.62 3gv3A1 LYS 24 HB3 0.04 -0.00 -0.02 -0.04 1.79 1.77 3gv3A1 LYS 24 HG2 -0.01 -0.00 -0.10 -0.04 1.46 1.30 3gv3A1 LYS 24 HG3 -0.06 -0.05 -0.44 -0.04 1.46 0.87 3gv3A1 LYS 24 HD2 -0.03 -0.02 -0.14 -0.04 1.69 1.46 3gv3A1 LYS 24 HD3 0.03 -0.00 -0.06 -0.04 1.68 1.60 3gv3A1 LYS 24 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3gv3A1 LYS 24 HE3 -0.01 0.12 -0.00 -0.04 2.99 3.05 3gv3A1 HIS 25 H -0.20 0.25 0.20 -0.55 8.41 8.11 3gv3A1 HIS 25 HA 0.18 0.14 0.28 -0.75 4.63 4.48 3gv3A1 HIS 25 HB2 0.10 0.08 0.08 -0.04 3.26 3.49 3gv3A1 HIS 25 HB3 0.08 0.19 -0.01 -0.04 3.20 3.42 3gv3A1 HIS 25 HD2 0.06 -0.02 -0.63 -0.04 6.97 6.33 3gv3A1 HIS 25 HE1 0.03 0.02 -0.09 -0.04 7.75 7.67 3gv3A1 LEU 26 H 0.34 0.23 0.13 -0.55 8.37 8.52 3gv3A1 LEU 26 HA 0.13 0.25 1.01 -0.75 4.35 4.99 3gv3A1 LEU 26 HB2 0.24 0.01 0.06 -0.04 1.64 1.91 3gv3A1 LEU 26 HB3 0.08 0.04 -0.02 -0.04 1.64 1.71 3gv3A1 LEU 26 HG -0.02 -0.03 -0.12 -0.04 1.64 1.44 3gv3A1 LEU 26 HD13 -0.09 -0.01 -0.08 -0.04 0.93 0.71 3gv3A1 LEU 26 HD23 0.03 0.01 -0.08 -0.04 0.89 0.81 3gv3A1 LYS 27 H 0.13 0.71 0.28 -0.55 8.42 8.99 3gv3A1 LYS 27 HA 0.08 0.16 0.82 -0.75 4.32 4.61 3gv3A1 LYS 27 HB2 0.14 0.02 -0.08 -0.04 1.87 1.91 3gv3A1 LYS 27 HB3 0.11 -0.07 0.07 -0.04 1.79 1.86 3gv3A1 LYS 27 HG2 0.04 -0.04 -0.24 -0.04 1.46 1.18 3gv3A1 LYS 27 HG3 0.03 0.05 -0.09 -0.04 1.46 1.41 3gv3A1 LYS 27 HD2 0.03 0.00 -0.08 -0.04 1.69 1.60 3gv3A1 LYS 27 HD3 0.04 0.03 -0.07 -0.04 1.68 1.63 3gv3A1 LYS 27 HE2 0.14 -0.02 -0.13 -0.04 2.99 2.94 3gv3A1 LYS 27 HE3 0.06 -0.03 -0.10 -0.04 2.99 2.89 3gv3A1 ILE 28 H 0.04 0.25 0.05 -0.55 8.25 8.04 3gv3A1 ILE 28 HA 0.01 0.26 0.98 -0.75 4.18 4.68 3gv3A1 ILE 28 HB 0.02 -0.01 0.14 -0.04 1.89 2.00 3gv3A1 ILE 28 HG12 0.05 -0.03 -0.20 -0.04 1.49 1.27 3gv3A1 ILE 28 HG13 0.03 0.04 -0.06 -0.04 1.21 1.18 3gv3A1 ILE 28 HG23 -0.00 0.01 -0.10 -0.04 0.93 0.80 3gv3A1 ILE 28 HD13 0.02 0.02 -0.21 -0.04 0.88 0.67 3gv3A1 LEU 29 H 0.01 0.68 0.23 -0.55 8.37 8.74 3gv3A1 LEU 29 HA 0.01 0.03 0.47 -0.75 4.35 4.10 3gv3A1 LEU 29 HB2 0.01 -0.01 0.14 -0.04 1.64 1.74 3gv3A1 LEU 29 HB3 0.01 -0.01 -0.04 -0.04 1.64 1.56 3gv3A1 LEU 29 HG 0.02 0.13 -0.05 -0.04 1.64 1.70 3gv3A1 LEU 29 HD13 0.01 0.00 -0.06 -0.04 0.93 0.84 3gv3A1 LEU 29 HD23 0.02 -0.02 -0.13 -0.04 0.89 0.72 3gv3A1 ASN 30 H 0.00 0.14 0.10 -0.55 8.53 8.23 3gv3A1 ASN 30 HA 0.00 0.14 0.67 -0.75 4.76 4.82 3gv3A1 ASN 30 HB2 0.00 0.05 0.12 -0.04 2.88 3.01 3gv3A1 ASN 30 HB3 0.00 -0.02 0.24 -0.04 2.79 2.97 3gv3A1 ASN 30 HD21 0.00 -0.01 0.03 -0.04 7.03 7.01 3gv3A1 ASN 30 HD22 0.00 -0.00 0.06 -0.04 7.74 7.75 3gv3A1 THR 31 H 0.00 0.48 -0.22 -0.55 8.28 8.00 3gv3A1 THR 31 HA 0.01 0.21 0.87 -0.75 4.39 4.72 3gv3A1 THR 31 HB 0.01 -0.04 0.04 -0.04 4.32 4.29 3gv3A1 THR 31 HG23 0.01 -0.01 -0.22 -0.04 1.22 0.95 3gv3A1 PRO 32 HA -0.00 0.17 0.56 -0.51 4.44 4.65 3gv3A1 PRO 32 HB2 0.00 0.04 -0.02 -0.04 2.28 2.26 3gv3A1 PRO 32 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 3gv3A1 PRO 32 HG2 0.00 0.02 0.01 -0.04 2.03 2.02 3gv3A1 PRO 32 HG3 0.00 0.05 0.00 -0.04 2.03 2.04 3gv3A1 PRO 32 HD2 0.01 0.22 0.05 -0.04 3.68 3.92 3gv3A1 PRO 32 HD3 0.00 0.08 -0.25 -0.04 3.65 3.44 3gv3A1 ASN 33 H 0.01 0.06 -0.38 -0.55 8.53 7.67 3gv3A1 ASN 33 HA 0.00 0.10 0.48 -0.75 4.76 4.59 3gv3A1 ASN 33 HB2 0.02 -0.00 -0.09 -0.04 2.88 2.76 3gv3A1 ASN 33 HB3 0.01 0.00 0.06 -0.04 2.79 2.83 3gv3A1 ASN 33 HD21 0.03 -0.00 -0.01 -0.04 7.03 7.01 3gv3A1 ASN 33 HD22 0.03 0.03 -0.02 -0.04 7.74 7.74 3gv3A1 CYS 34 H 0.00 0.43 -0.52 -0.55 8.50 7.85 3gv3A1 CYS 34 HA 0.00 0.14 0.78 -0.75 4.58 4.75 3gv3A1 CYS 34 HB2 0.00 0.14 -0.01 -0.04 2.97 3.06 3gv3A1 CYS 34 HB3 0.00 -0.09 0.03 -0.04 2.97 2.87 3gv3A1 ALA 35 H 0.00 0.13 0.15 -0.55 8.40 8.14 3gv3A1 ALA 35 HA -0.01 0.18 0.52 -0.75 4.34 4.28 3gv3A1 ALA 35 HB3 0.01 0.00 0.10 -0.04 1.41 1.47 3gv3A1 LEU 36 H 0.00 0.13 -0.10 -0.55 8.37 7.85 3gv3A1 LEU 36 HA -0.04 0.17 0.84 -0.75 4.35 4.56 3gv3A1 LEU 36 HB2 0.04 0.05 0.09 -0.04 1.64 1.78 3gv3A1 LEU 36 HB3 0.02 -0.01 -0.06 -0.04 1.64 1.56 3gv3A1 LEU 36 HG 0.05 -0.08 -0.27 -0.04 1.64 1.30 3gv3A1 LEU 36 HD13 0.24 0.05 -0.28 -0.04 0.93 0.90 3gv3A1 LEU 36 HD23 -0.08 0.03 -0.08 -0.04 0.89 0.72 3gv3A1 GLN 37 H -0.04 0.16 0.19 -0.55 8.47 8.23 3gv3A1 GLN 37 HA -0.00 0.19 0.82 -0.75 4.36 4.61 3gv3A1 GLN 37 HB2 -0.03 0.01 0.07 -0.04 2.15 2.16 3gv3A1 GLN 37 HB3 -0.01 0.01 0.16 -0.04 2.02 2.14 3gv3A1 GLN 37 HG2 -0.01 -0.02 -0.07 -0.04 2.40 2.26 3gv3A1 GLN 37 HG3 -0.01 0.04 -0.30 -0.04 2.39 2.08 3gv3A1 GLN 37 HE21 -0.01 -0.06 -0.04 -0.04 6.97 6.82 3gv3A1 GLN 37 HE22 -0.00 0.63 0.15 -0.04 7.69 8.43 3gv3A1 ILE 38 H -0.04 0.10 0.09 -0.55 8.25 7.85 3gv3A1 ILE 38 HA -0.01 0.36 0.96 -0.75 4.18 4.73 3gv3A1 ILE 38 HB -0.10 0.06 0.14 -0.04 1.89 1.95 3gv3A1 ILE 38 HG12 -0.04 0.09 -0.13 -0.04 1.49 1.36 3gv3A1 ILE 38 HG13 -0.07 -0.16 0.01 -0.04 1.21 0.95 3gv3A1 ILE 38 HG23 -0.08 0.00 -0.13 -0.04 0.93 0.68 3gv3A1 ILE 38 HD13 -0.12 0.01 -0.01 -0.04 0.88 0.72 3gv3A1 VAL 39 H 0.03 0.73 0.46 -0.55 8.24 8.91 3gv3A1 VAL 39 HA 0.03 0.21 1.08 -0.75 4.13 4.69 3gv3A1 VAL 39 HB 0.06 -0.03 0.08 -0.04 2.12 2.18 3gv3A1 VAL 39 HG13 0.05 0.01 -0.16 -0.04 0.97 0.83 3gv3A1 VAL 39 HG23 0.03 -0.00 -0.27 -0.04 0.95 0.66 3gv3A1 ALA 40 H 0.03 0.68 0.38 -0.55 8.40 8.94 3gv3A1 ALA 40 HA 0.03 0.29 1.03 -0.75 4.34 4.94 3gv3A1 ALA 40 HB3 0.04 -0.02 -0.04 -0.04 1.41 1.35 3gv3A1 ARG 41 H -0.26 0.46 0.24 -0.55 8.46 8.36 3gv3A1 ARG 41 HA -0.08 0.31 0.95 -0.75 4.34 4.76 3gv3A1 ARG 41 HB2 -0.25 0.02 -0.01 -0.04 1.90 1.62 3gv3A1 ARG 41 HB3 -1.01 -0.08 0.15 -0.04 1.80 0.82 3gv3A1 ARG 41 HG2 -0.18 -0.01 -0.09 -0.04 1.67 1.35 3gv3A1 ARG 41 HG3 -0.14 0.04 -0.30 -0.04 1.67 1.23 3gv3A1 ARG 41 HD2 -0.01 0.04 -0.09 -0.04 3.22 3.12 3gv3A1 ARG 41 HD3 -0.03 0.06 -0.30 -0.04 3.22 2.91 3gv3A1 LEU 42 H -0.04 0.64 0.18 -0.55 8.37 8.60 3gv3A1 LEU 42 HA -0.03 0.27 0.79 -0.75 4.35 4.62 3gv3A1 LEU 42 HB2 -0.01 -0.16 0.09 -0.04 1.64 1.52 3gv3A1 LEU 42 HB3 -0.00 -0.07 0.10 -0.04 1.64 1.62 3gv3A1 LEU 42 HG 0.00 0.18 -0.09 -0.04 1.64 1.70 3gv3A1 LEU 42 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 3gv3A1 LEU 42 HD23 0.03 -0.01 -0.17 -0.04 0.89 0.70 3gv3A1 LYS 43 H -0.03 0.82 0.27 -0.55 8.42 8.93 3gv3A1 LYS 43 HA -0.02 0.12 0.41 -0.75 4.32 4.07 3gv3A1 LYS 43 HB2 -0.03 -0.06 0.12 -0.04 1.87 1.86 3gv3A1 LYS 43 HB3 -0.02 0.03 -0.03 -0.04 1.79 1.73 3gv3A1 LYS 43 HG2 -0.02 -0.01 -0.14 -0.04 1.46 1.26 3gv3A1 LYS 43 HG3 -0.03 -0.10 -0.59 -0.04 1.46 0.69 3gv3A1 LYS 43 HD2 -0.04 0.41 0.10 -0.04 1.69 2.11 3gv3A1 LYS 43 HD3 -0.02 -0.07 -0.02 -0.04 1.68 1.53 3gv3A1 LYS 43 HE2 -0.00 -0.07 -0.08 -0.04 2.99 2.80 3gv3A1 LYS 43 HE3 -0.02 0.30 -0.22 -0.04 2.99 3.00 3gv3A1 ASN 44 H -0.01 0.08 -0.01 -0.55 8.53 8.05 3gv3A1 ASN 44 HA -0.01 0.14 0.21 -0.75 4.76 4.35 3gv3A1 ASN 44 HB2 -0.01 0.05 0.09 -0.04 2.88 2.98 3gv3A1 ASN 44 HB3 -0.01 -0.02 0.10 -0.04 2.79 2.82 3gv3A1 ASN 44 HD21 0.00 -0.01 -0.07 -0.04 7.03 6.91 3gv3A1 ASN 44 HD22 -0.00 0.04 -0.06 -0.04 7.74 7.67 3gv3A1 ASN 45 H -0.01 -0.09 -0.40 -0.55 8.53 7.49 3gv3A1 ASN 45 HA -0.00 0.25 0.77 -0.75 4.76 5.03 3gv3A1 ASN 45 HB2 0.00 0.05 0.11 -0.04 2.88 3.00 3gv3A1 ASN 45 HB3 0.00 0.09 -0.31 -0.04 2.79 2.53 3gv3A1 ASN 45 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.91 3gv3A1 ASN 45 HD22 0.00 0.06 -0.08 -0.04 7.74 7.68 3gv3A1 ASN 46 H -0.01 0.22 -0.03 -0.55 8.53 8.16 3gv3A1 ASN 46 HA -0.01 0.19 0.33 -0.75 4.76 4.51 3gv3A1 ASN 46 HB2 0.00 -0.01 -0.20 -0.04 2.88 2.63 3gv3A1 ASN 46 HB3 0.01 0.09 0.08 -0.04 2.79 2.92 3gv3A1 ASN 46 HD21 0.03 -0.02 0.02 -0.04 7.03 7.02 3gv3A1 ASN 46 HD22 0.02 0.01 0.05 -0.04 7.74 7.77 3gv3A1 ARG 47 H -0.00 -0.13 -0.47 -0.55 8.46 7.31 3gv3A1 ARG 47 HA 0.01 0.17 0.64 -0.75 4.34 4.41 3gv3A1 ARG 47 HB2 0.01 -0.16 -0.04 -0.04 1.90 1.67 3gv3A1 ARG 47 HB3 0.01 0.12 -0.16 -0.04 1.80 1.73 3gv3A1 ARG 47 HG2 0.01 0.06 0.01 -0.04 1.67 1.71 3gv3A1 ARG 47 HG3 0.01 0.03 -0.09 -0.04 1.67 1.58 3gv3A1 ARG 47 HD2 0.01 -0.08 -0.06 -0.04 3.22 3.05 3gv3A1 ARG 47 HD3 0.01 0.03 -0.05 -0.04 3.22 3.17 3gv3A1 GLN 48 H 0.02 0.16 0.20 -0.55 8.47 8.31 3gv3A1 GLN 48 HA 0.00 0.31 1.07 -0.75 4.36 4.99 3gv3A1 GLN 48 HB2 0.03 -0.03 0.14 -0.04 2.15 2.25 3gv3A1 GLN 48 HB3 0.04 0.00 -0.00 -0.04 2.02 2.02 3gv3A1 GLN 48 HG2 0.04 -0.00 -0.07 -0.04 2.40 2.32 3gv3A1 GLN 48 HG3 0.03 0.02 -0.02 -0.04 2.39 2.38 3gv3A1 GLN 48 HE21 0.04 0.00 -0.03 -0.04 6.97 6.94 3gv3A1 GLN 48 HE22 0.03 -0.00 0.01 -0.04 7.69 7.69 3gv3A1 VAL 49 H 0.03 0.65 0.38 -0.55 8.24 8.75 3gv3A1 VAL 49 HA 0.05 0.17 0.66 -0.75 4.13 4.25 3gv3A1 VAL 49 HB 0.06 0.02 0.09 -0.04 2.12 2.25 3gv3A1 VAL 49 HG13 0.03 -0.00 -0.22 -0.04 0.97 0.74 3gv3A1 VAL 49 HG23 0.05 -0.01 -0.12 -0.04 0.95 0.83 3gv3A1 CYS 50 H 0.09 0.16 0.19 -0.55 8.50 8.39 3gv3A1 CYS 50 HA 0.05 0.24 1.01 -0.75 4.58 5.13 3gv3A1 CYS 50 HB2 0.15 0.17 0.36 -0.04 2.97 3.61 3gv3A1 CYS 50 HB3 0.10 0.03 0.12 -0.04 2.97 3.18 3gv3A1 ILE 51 H -0.00 0.72 0.26 -0.55 8.25 8.68 3gv3A1 ILE 51 HA 0.04 0.09 0.88 -0.75 4.18 4.43 3gv3A1 ILE 51 HB -0.06 0.04 -0.17 -0.04 1.89 1.66 3gv3A1 ILE 51 HG12 -0.03 -0.04 -0.10 -0.04 1.49 1.29 3gv3A1 ILE 51 HG13 0.03 0.02 -0.07 -0.04 1.21 1.15 3gv3A1 ILE 51 HG23 -0.23 -0.00 -0.22 -0.04 0.93 0.44 3gv3A1 ILE 51 HD13 0.03 0.02 -0.26 -0.04 0.88 0.63 3gv3A1 ASP 52 H -0.06 0.59 0.23 -0.55 8.40 8.60 3gv3A1 ASP 52 HA -0.99 0.13 0.54 -0.75 4.63 3.56 3gv3A1 ASP 52 HB2 -0.05 0.07 0.03 -0.04 2.71 2.72 3gv3A1 ASP 52 HB3 -0.20 -0.06 0.24 -0.04 2.70 2.64 3gv3A1 PRO 53 HA -0.22 0.09 0.56 -0.51 4.44 4.36 3gv3A1 PRO 53 HB2 -0.14 0.06 0.09 -0.04 2.28 2.24 3gv3A1 PRO 53 HB3 -0.16 0.00 0.20 -0.04 2.02 2.02 3gv3A1 PRO 53 HG2 -0.21 0.01 0.06 -0.04 2.03 1.85 3gv3A1 PRO 53 HG3 -0.19 0.12 0.13 -0.04 2.03 2.06 3gv3A1 PRO 53 HD2 -0.65 0.03 0.26 -0.04 3.68 3.27 3gv3A1 PRO 53 HD3 -0.43 0.23 0.29 -0.04 3.65 3.70 3gv3A1 LYS 54 H -0.25 0.02 -0.41 -0.55 8.42 7.22 3gv3A1 LYS 54 HA -0.14 0.21 0.65 -0.75 4.32 4.30 3gv3A1 LYS 54 HB2 -0.12 -0.03 -0.02 -0.04 1.87 1.66 3gv3A1 LYS 54 HB3 -0.09 0.02 0.11 -0.04 1.79 1.79 3gv3A1 LYS 54 HG2 -0.08 0.05 -0.04 -0.04 1.46 1.36 3gv3A1 LYS 54 HG3 -0.13 -0.06 -0.07 -0.04 1.46 1.16 3gv3A1 LEU 55 H -0.27 0.45 -0.36 -0.55 8.37 7.65 3gv3A1 LEU 55 HA -0.21 0.02 0.36 -0.75 4.35 3.76 3gv3A1 LEU 55 HB2 -0.38 0.34 0.15 -0.04 1.64 1.70 3gv3A1 LEU 55 HB3 -0.76 -0.14 -0.02 -0.04 1.64 0.68 3gv3A1 LEU 55 HG -0.20 -0.01 0.03 -0.04 1.64 1.41 3gv3A1 LEU 55 HD13 -0.45 -0.02 -0.09 -0.04 0.93 0.33 3gv3A1 LEU 55 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.72 3gv3A1 LYS 56 H -0.11 0.14 0.20 -0.55 8.42 8.10 3gv3A1 LYS 56 HA -0.05 0.17 0.27 -0.75 4.32 3.96 3gv3A1 TRP 57 H -0.17 0.06 -0.18 -0.55 7.97 7.13 3gv3A1 TRP 57 HA 0.01 0.14 0.45 -0.75 4.62 4.47 3gv3A1 TRP 57 HB2 0.01 0.03 0.09 -0.04 3.23 3.32 3gv3A1 TRP 57 HB3 -0.01 0.01 0.05 -0.04 3.23 3.24 3gv3A1 TRP 57 HD1 -0.03 0.00 0.02 -0.04 7.22 7.17 3gv3A1 TRP 57 HE1 -0.06 0.55 0.00 -0.04 10.20 10.66 3gv3A1 TRP 57 HE3 -0.08 -0.03 -0.32 -0.04 7.59 7.12 3gv3A1 TRP 57 HZ2 -0.12 0.00 -0.39 -0.04 7.44 6.89 3gv3A1 TRP 57 HZ3 -1.15 0.06 -0.12 -0.04 7.13 5.87 3gv3A1 TRP 57 HH2 -0.35 0.04 -0.17 -0.04 7.19 6.68 3gv3A1 ILE 58 H -0.49 0.47 -0.28 -0.55 8.25 7.40 3gv3A1 ILE 58 HA -0.29 0.03 0.14 -0.75 4.18 3.31 3gv3A1 ILE 58 HB -0.31 0.15 0.00 -0.04 1.89 1.69 3gv3A1 ILE 58 HG12 -0.78 0.08 -0.02 -0.04 1.49 0.72 3gv3A1 ILE 58 HG13 -0.58 0.05 -0.06 -0.04 1.21 0.58 3gv3A1 ILE 58 HG23 -0.15 0.00 -0.18 -0.04 0.93 0.56 3gv3A1 ILE 58 HD13 -2.02 -0.05 -0.14 -0.04 0.88 -1.37 3gv3A1 GLN 59 H -0.06 0.26 -0.10 -0.55 8.47 8.02 3gv3A1 GLN 59 HA 0.01 0.08 0.43 -0.75 4.36 4.12 3gv3A1 GLN 59 HB2 -0.03 0.06 0.09 -0.04 2.15 2.23 3gv3A1 GLN 59 HB3 0.01 -0.00 0.06 -0.04 2.02 2.05 3gv3A1 GLN 59 HG2 0.01 -0.01 -0.15 -0.04 2.40 2.21 3gv3A1 GLN 59 HG3 -0.00 0.01 0.04 -0.04 2.39 2.39 3gv3A1 GLN 59 HE21 0.00 0.00 -0.02 -0.04 6.97 6.91 3gv3A1 GLN 59 HE22 0.01 0.00 -0.05 -0.04 7.69 7.61 3gv3A1 GLU 60 H 0.10 0.16 -0.17 -0.55 8.60 8.14 3gv3A1 GLU 60 HA 0.07 0.06 0.44 -0.75 4.29 4.10 3gv3A1 GLU 60 HB2 0.09 -0.01 0.08 -0.04 2.09 2.21 3gv3A1 GLU 60 HB3 0.16 0.06 0.06 -0.04 1.99 2.24 3gv3A1 GLU 60 HG2 0.10 0.02 -0.16 -0.04 2.34 2.25 3gv3A1 GLU 60 HG3 0.06 0.01 0.03 -0.04 2.34 2.40 3gv3A1 TYR 61 H 0.34 0.38 -0.21 -0.55 8.29 8.25 3gv3A1 TYR 61 HA 0.13 0.02 0.42 -0.75 4.56 4.37 3gv3A1 TYR 61 HB2 0.46 -0.01 0.08 -0.04 3.06 3.55 3gv3A1 TYR 61 HB3 0.25 0.10 0.16 -0.04 2.98 3.46 3gv3A1 TYR 61 HD2 0.14 0.01 -0.11 -0.04 7.15 7.15 3gv3A1 TYR 61 HE2 0.10 0.00 -0.06 -0.04 6.85 6.86 3gv3A1 LEU 62 H 0.22 0.60 -0.10 -0.55 8.37 8.55 3gv3A1 LEU 62 HA 0.01 0.05 0.47 -0.75 4.35 4.12 3gv3A1 LEU 62 HB2 0.06 0.08 0.15 -0.04 1.64 1.89 3gv3A1 LEU 62 HB3 0.05 -0.02 0.05 -0.04 1.64 1.68 3gv3A1 LEU 62 HG 0.21 0.12 0.06 -0.04 1.64 1.98 3gv3A1 LEU 62 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 3gv3A1 LEU 62 HD23 0.17 -0.01 -0.05 -0.04 0.89 0.96 3gv3A1 GLU 63 H 0.05 0.41 -0.16 -0.55 8.60 8.35 3gv3A1 GLU 63 HA 0.00 0.00 0.26 -0.75 4.29 3.80 3gv3A1 GLU 63 HB2 0.03 0.03 0.18 -0.04 2.09 2.29 3gv3A1 GLU 63 HB3 0.01 -0.02 -0.03 -0.04 1.99 1.90 3gv3A1 GLU 63 HG2 0.01 -0.04 0.02 -0.04 2.34 2.30 3gv3A1 GLU 63 HG3 0.02 0.25 0.09 -0.04 2.34 2.66 3gv3A1 LYS 64 H -0.00 0.48 -0.16 -0.55 8.42 8.19 3gv3A1 LYS 64 HA -0.02 0.06 0.47 -0.75 4.32 4.07 3gv3A1 LYS 64 HB2 -0.04 0.07 0.12 -0.04 1.87 1.98 3gv3A1 LYS 64 HB3 -0.03 -0.04 0.06 -0.04 1.79 1.73 3gv3A1 LYS 64 HG2 0.00 -0.03 0.03 -0.04 1.46 1.42 3gv3A1 LYS 64 HG3 0.02 0.08 0.08 -0.04 1.46 1.61 3gv3A1 LYS 64 HD2 0.02 -0.06 -0.01 -0.04 1.69 1.60 3gv3A1 LYS 64 HD3 0.04 -0.05 -0.05 -0.04 1.68 1.58 3gv3A1 ALA 65 H -0.10 0.29 -0.39 -0.55 8.40 7.65 3gv3A1 ALA 65 HA -0.10 -0.01 0.43 -0.75 4.34 3.91 3gv3A1 ALA 65 HB3 -0.14 0.01 0.12 -0.04 1.41 1.35 3gv3A1 LEU 66 H -0.03 0.27 -0.45 -0.55 8.37 7.61 3gv3A1 LEU 66 HA -0.02 -0.08 0.42 -0.75 4.35 3.92 3gv3A1 LEU 66 HB2 -0.01 0.24 0.14 -0.04 1.64 1.96 3gv3A1 LEU 66 HB3 -0.01 -0.10 0.08 -0.04 1.64 1.57 3gv3A1 LEU 66 HG -0.01 -0.09 0.01 -0.04 1.64 1.51 3gv3A1 LEU 66 HD13 -0.01 -0.03 -0.10 -0.04 0.93 0.75 3gv3A1 LEU 66 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78