============================================================================= 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. TRP 7 1.040 29.930 17.604 -9.390 -99.200 -91.000 TRP6 7 1.020 30.235 18.918 -11.322 -99.200 -91.000 PHE 19 1.000 20.555 15.418 10.725 -99.200 -91.000 TYR 22 0.840 15.839 17.430 -0.943 -99.200 -91.000 TYR 23 0.840 24.809 18.983 0.473 -99.200 -91.000 TYR 32 0.840 24.539 14.163 -2.245 -99.200 -91.000 TYR 36 0.840 25.663 13.910 3.305 -99.200 -91.000 TYR 40 0.840 19.728 25.844 -0.081 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uuyB1 CYS 24 HA -0.05 -0.09 0.15 -0.75 4.58 3.85 2uuyB1 CYS 24 HB2 -0.02 0.05 -0.06 -0.04 2.97 2.91 2uuyB1 CYS 24 HB3 -0.02 -0.08 -0.01 -0.04 2.97 2.82 2uuyB1 THR 25 H -0.07 0.10 0.05 -0.55 8.28 7.82 2uuyB1 THR 25 HA -0.06 0.17 0.93 -0.75 4.39 4.67 2uuyB1 THR 25 HB -0.05 0.02 0.04 -0.04 4.32 4.30 2uuyB1 THR 25 HG23 -0.04 0.01 -0.01 -0.04 1.22 1.13 2uuyB1 VAL 26 H -0.07 0.19 0.11 -0.55 8.24 7.91 2uuyB1 VAL 26 HA -0.31 0.17 0.77 -0.75 4.13 4.00 2uuyB1 VAL 26 HB -0.02 -0.02 0.08 -0.04 2.12 2.11 2uuyB1 VAL 26 HG13 -0.09 0.03 -0.14 -0.04 0.97 0.73 2uuyB1 VAL 26 HG23 -0.05 0.02 -0.12 -0.04 0.95 0.76 2uuyB1 PRO 27 HA -0.00 0.05 0.39 -0.51 4.44 4.37 2uuyB1 PRO 27 HB2 0.10 0.15 -0.01 -0.04 2.28 2.47 2uuyB1 PRO 27 HB3 -0.00 0.02 0.06 -0.04 2.02 2.06 2uuyB1 PRO 27 HG2 0.26 -0.02 -0.01 -0.04 2.03 2.22 2uuyB1 PRO 27 HG3 -0.05 0.04 0.04 -0.04 2.03 2.02 2uuyB1 PRO 27 HD2 -0.67 0.03 0.16 -0.04 3.68 3.16 2uuyB1 PRO 27 HD3 -0.36 0.22 0.16 -0.04 3.65 3.63 2uuyB1 ILE 28 H 0.04 0.10 0.17 -0.55 8.25 8.01 2uuyB1 ILE 28 HA 0.07 0.04 0.52 -0.75 4.18 4.06 2uuyB1 ILE 28 HB 0.05 -0.01 0.13 -0.04 1.89 2.02 2uuyB1 ILE 28 HG12 0.03 0.03 0.07 -0.04 1.49 1.59 2uuyB1 ILE 28 HG13 0.03 -0.01 0.12 -0.04 1.21 1.31 2uuyB1 ILE 28 HG23 0.04 0.01 -0.08 -0.04 0.93 0.86 2uuyB1 ILE 28 HD13 0.02 0.00 0.04 -0.04 0.88 0.90 2uuyB1 GLY 29 H 0.10 0.15 0.17 -0.55 8.43 8.29 2uuyB1 GLY 29 HA2 0.06 -0.01 0.33 -0.51 4.01 3.88 2uuyB1 GLY 29 HA3 0.08 0.14 0.64 -0.51 4.01 4.36 2uuyB1 TRP 30 H 0.31 0.46 -0.32 -0.55 7.97 7.87 2uuyB1 TRP 30 HA 0.01 0.02 0.39 -0.75 4.62 4.28 2uuyB1 TRP 30 HB2 0.02 0.12 0.00 -0.04 3.23 3.33 2uuyB1 TRP 30 HB3 0.02 -0.02 -0.12 -0.04 3.23 3.08 2uuyB1 TRP 30 HD1 0.02 0.05 -0.36 -0.04 7.22 6.88 2uuyB1 TRP 30 HE1 0.03 -0.04 0.02 -0.04 10.20 10.16 2uuyB1 TRP 30 HE3 0.01 0.03 -0.05 -0.04 7.59 7.55 2uuyB1 TRP 30 HZ2 0.02 -0.07 0.04 -0.04 7.44 7.40 2uuyB1 TRP 30 HZ3 0.01 0.01 -0.01 -0.04 7.13 7.11 2uuyB1 TRP 30 HH2 0.02 0.01 0.02 -0.04 7.19 7.19 2uuyB1 SER 31 H -0.62 0.10 0.13 -0.55 8.46 7.52 2uuyB1 SER 31 HA -0.04 0.00 0.55 -0.75 4.49 4.24 2uuyB1 SER 31 HB2 -0.22 0.00 0.12 -0.04 3.95 3.81 2uuyB1 SER 31 HB3 -0.32 -0.05 0.19 -0.04 3.93 3.71 2uuyB1 GLU 32 H 0.04 0.19 0.14 -0.55 8.60 8.42 2uuyB1 GLU 32 HA 0.04 0.13 0.64 -0.75 4.29 4.35 2uuyB1 GLU 32 HB2 0.06 0.00 0.02 -0.04 2.09 2.13 2uuyB1 GLU 32 HB3 -0.03 0.04 0.06 -0.04 1.99 2.01 2uuyB1 GLU 32 HG2 0.26 -0.01 -0.16 -0.04 2.34 2.39 2uuyB1 GLU 32 HG3 0.22 0.09 -0.24 -0.04 2.34 2.37 2uuyB1 PRO 33 HA -0.22 0.03 0.30 -0.51 4.44 4.03 2uuyB1 PRO 33 HB2 -0.63 0.04 -0.16 -0.04 2.28 1.49 2uuyB1 PRO 33 HB3 -0.80 -0.03 -0.02 -0.04 2.02 1.13 2uuyB1 PRO 33 HG2 -2.33 0.03 -0.07 -0.04 2.03 -0.39 2uuyB1 PRO 33 HG3 -1.34 0.02 -0.03 -0.04 2.03 0.64 2uuyB1 PRO 33 HD2 -1.16 0.11 0.07 -0.04 3.68 2.66 2uuyB1 PRO 33 HD3 -0.62 0.12 0.11 -0.04 3.65 3.22 2uuyB1 VAL 34 H -0.03 0.05 0.13 -0.55 8.24 7.84 2uuyB1 VAL 34 HA 0.00 0.07 0.51 -0.75 4.13 3.96 2uuyB1 VAL 34 HB 0.01 -0.08 0.11 -0.04 2.12 2.13 2uuyB1 VAL 34 HG13 -0.01 0.02 -0.14 -0.04 0.97 0.80 2uuyB1 VAL 34 HG23 -0.01 0.01 0.05 -0.04 0.95 0.95 2uuyB1 LYS 35 H 0.01 0.12 0.15 -0.55 8.42 8.14 2uuyB1 LYS 35 HA -0.27 0.02 0.53 -0.75 4.32 3.85 2uuyB1 LYS 35 HB2 -0.03 -0.05 0.12 -0.04 1.87 1.87 2uuyB1 LYS 35 HB3 -0.10 0.12 0.00 -0.04 1.79 1.77 2uuyB1 LYS 35 HG2 0.07 -0.00 -0.00 -0.04 1.46 1.49 2uuyB1 LYS 35 HG3 0.09 0.04 0.04 -0.04 1.46 1.59 2uuyB1 LYS 35 HD2 0.03 -0.03 0.03 -0.04 1.69 1.68 2uuyB1 LYS 35 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 2uuyB1 LYS 35 HE2 0.16 0.01 -0.00 -0.04 2.99 3.11 2uuyB1 LYS 35 HE3 0.09 -0.00 -0.00 -0.04 2.99 3.04 2uuyB1 GLY 36 H -0.36 0.21 0.19 -0.55 8.43 7.92 2uuyB1 GLY 36 HA2 -0.06 0.00 0.61 -0.51 4.01 4.05 2uuyB1 GLY 36 HA3 -0.10 0.11 0.46 -0.51 4.01 3.97 2uuyB1 LEU 37 H -0.03 0.07 0.20 -0.55 8.37 8.05 2uuyB1 LEU 37 HA -0.04 0.17 0.60 -0.75 4.35 4.32 2uuyB1 LEU 37 HB2 -0.02 -0.06 0.05 -0.04 1.64 1.57 2uuyB1 LEU 37 HB3 -0.02 0.01 0.07 -0.04 1.64 1.66 2uuyB1 LEU 37 HG -0.02 -0.02 0.09 -0.04 1.64 1.65 2uuyB1 LEU 37 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.89 2uuyB1 LEU 37 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.82 2uuyB1 CYS 38 H -0.03 -0.05 -0.05 -0.55 8.50 7.83 2uuyB1 CYS 38 HA -0.03 0.10 0.51 -0.75 4.58 4.41 2uuyB1 CYS 38 HB2 -0.01 0.00 0.11 -0.04 2.97 3.03 2uuyB1 CYS 38 HB3 0.00 0.01 0.10 -0.04 2.97 3.04 2uuyB1 LYS 39 H -0.05 0.09 0.11 -0.55 8.42 8.01 2uuyB1 LYS 39 HA -0.07 0.30 0.75 -0.75 4.32 4.55 2uuyB1 LYS 39 HB2 -0.04 -0.05 0.12 -0.04 1.87 1.86 2uuyB1 LYS 39 HB3 -0.05 0.01 0.16 -0.04 1.79 1.87 2uuyB1 LYS 39 HG2 -0.04 0.07 -0.07 -0.04 1.46 1.37 2uuyB1 LYS 39 HG3 -0.04 0.07 -0.21 -0.04 1.46 1.24 2uuyB1 LYS 39 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.59 2uuyB1 LYS 39 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 2uuyB1 LYS 39 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 2uuyB1 LYS 39 HE3 -0.02 0.07 -0.00 -0.04 2.99 2.99 2uuyB1 ALA 40 H -0.13 0.00 -0.31 -0.55 8.40 7.42 2uuyB1 ALA 40 HA -0.26 0.11 0.55 -0.75 4.34 3.99 2uuyB1 ALA 40 HB3 -0.70 -0.01 -0.04 -0.04 1.41 0.62 2uuyB1 ARG 41 H -0.29 0.17 -0.01 -0.55 8.46 7.78 2uuyB1 ARG 41 HA -0.06 0.12 0.68 -0.75 4.34 4.32 2uuyB1 ARG 41 HB2 -0.06 0.06 -0.05 -0.04 1.90 1.80 2uuyB1 ARG 41 HB3 -0.06 -0.02 0.17 -0.04 1.80 1.84 2uuyB1 ARG 41 HG2 0.03 -0.00 -0.15 -0.04 1.67 1.51 2uuyB1 ARG 41 HG3 -0.00 0.01 -0.05 -0.04 1.67 1.59 2uuyB1 ARG 41 HD2 0.04 0.02 -0.35 -0.04 3.22 2.89 2uuyB1 ARG 41 HD3 0.03 -0.02 -0.10 -0.04 3.22 3.09 2uuyB1 PHE 42 H -0.12 0.41 -0.05 -0.55 8.34 8.03 2uuyB1 PHE 42 HA 0.04 0.08 0.80 -0.75 4.62 4.79 2uuyB1 PHE 42 HB2 0.11 0.06 0.11 -0.04 3.15 3.40 2uuyB1 PHE 42 HB3 0.06 0.05 0.03 -0.04 3.06 3.16 2uuyB1 PHE 42 HD2 0.04 0.00 0.05 -0.04 7.28 7.33 2uuyB1 PHE 42 HE2 0.01 -0.02 -0.05 -0.04 7.38 7.28 2uuyB1 PHE 42 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 2uuyB1 THR 43 H 0.18 0.16 0.18 -0.55 8.28 8.25 2uuyB1 THR 43 HA 0.03 0.26 0.98 -0.75 4.39 4.91 2uuyB1 THR 43 HB 0.04 -0.02 0.20 -0.04 4.32 4.50 2uuyB1 THR 43 HG23 -0.20 -0.01 -0.11 -0.04 1.22 0.86 2uuyB1 ARG 44 H -0.02 0.72 0.32 -0.55 8.46 8.92 2uuyB1 ARG 44 HA -0.06 0.27 0.89 -0.75 4.34 4.69 2uuyB1 ARG 44 HB2 0.19 -0.10 -0.16 -0.04 1.90 1.78 2uuyB1 ARG 44 HB3 -0.10 0.06 -0.15 -0.04 1.80 1.57 2uuyB1 ARG 44 HG2 0.22 -0.08 -0.48 -0.04 1.67 1.29 2uuyB1 ARG 44 HG3 0.22 -0.05 -0.39 -0.04 1.67 1.40 2uuyB1 ARG 44 HD2 0.02 0.17 -0.24 -0.04 3.22 3.12 2uuyB1 ARG 44 HD3 -0.02 -0.01 -0.19 -0.04 3.22 2.96 2uuyB1 TYR 45 H 0.12 0.63 0.26 -0.55 8.29 8.74 2uuyB1 TYR 45 HA 0.17 0.28 0.88 -0.75 4.56 5.14 2uuyB1 TYR 45 HB2 0.07 -0.06 -0.07 -0.04 3.06 2.96 2uuyB1 TYR 45 HB3 0.07 0.01 -0.14 -0.04 2.98 2.87 2uuyB1 TYR 45 HD2 0.05 0.07 -0.44 -0.04 7.15 6.79 2uuyB1 TYR 45 HE2 0.03 0.14 -0.10 -0.04 6.85 6.87 2uuyB1 TYR 46 H 0.44 0.68 0.27 -0.55 8.29 9.13 2uuyB1 TYR 46 HA 0.16 0.08 0.93 -0.75 4.56 4.98 2uuyB1 TYR 46 HB2 0.07 0.06 -0.00 -0.04 3.06 3.15 2uuyB1 TYR 46 HB3 0.02 0.10 -0.15 -0.04 2.98 2.91 2uuyB1 TYR 46 HD2 -0.03 0.06 -0.21 -0.04 7.15 6.93 2uuyB1 TYR 46 HE2 -0.14 0.01 -0.19 -0.04 6.85 6.49 2uuyB1 CYS 47 H 0.23 0.16 0.07 -0.55 8.50 8.42 2uuyB1 CYS 47 HA 0.13 0.12 0.40 -0.75 4.58 4.47 2uuyB1 CYS 47 HB2 0.11 0.10 -0.10 -0.04 2.97 3.05 2uuyB1 CYS 47 HB3 0.16 -0.04 0.12 -0.04 2.97 3.18 2uuyB1 MET 48 H 0.09 0.84 0.18 -0.55 8.47 9.02 2uuyB1 MET 48 HA 0.30 0.00 0.79 -0.75 4.52 4.85 2uuyB1 MET 48 HB2 -0.07 0.00 0.12 -0.04 2.15 2.17 2uuyB1 MET 48 HB3 -0.18 0.00 0.02 -0.04 2.03 1.83 2uuyB1 MET 48 HG2 0.23 0.09 -0.11 -0.04 2.63 2.80 2uuyB1 MET 48 HG3 0.22 -0.02 -0.09 -0.04 2.56 2.64 2uuyB1 MET 48 HE3 0.46 0.02 0.00 -0.04 2.10 2.54 2uuyB1 GLY 49 H 0.33 0.24 -0.06 -0.55 8.43 8.40 2uuyB1 GLY 49 HA2 0.26 0.06 0.35 -0.51 4.01 4.18 2uuyB1 GLY 49 HA3 -0.32 0.07 0.53 -0.51 4.01 3.78 2uuyB1 ASN 50 H -0.15 0.23 0.26 -0.55 8.53 8.32 2uuyB1 ASN 50 HA -0.00 0.14 0.43 -0.75 4.76 4.57 2uuyB1 ASN 50 HB2 -0.08 0.02 0.08 -0.04 2.88 2.86 2uuyB1 ASN 50 HB3 -0.04 0.02 0.03 -0.04 2.79 2.77 2uuyB1 ASN 50 HD21 -0.03 -0.01 0.02 -0.04 7.03 6.97 2uuyB1 ASN 50 HD22 -0.05 0.01 0.03 -0.04 7.74 7.69 2uuyB1 CYS 51 H -0.05 0.30 -0.24 -0.55 8.50 7.97 2uuyB1 CYS 51 HA -0.01 0.22 0.76 -0.75 4.58 4.79 2uuyB1 CYS 51 HB2 -0.02 0.08 0.00 -0.04 2.97 2.99 2uuyB1 CYS 51 HB3 -0.04 0.05 -0.19 -0.04 2.97 2.75 2uuyB1 CYS 52 H 0.01 0.18 0.06 -0.55 8.50 8.20 2uuyB1 CYS 52 HA 0.12 0.24 0.72 -0.75 4.58 4.91 2uuyB1 CYS 52 HB2 0.02 0.00 -0.01 -0.04 2.97 2.94 2uuyB1 CYS 52 HB3 0.14 -0.06 -0.22 -0.04 2.97 2.80 2uuyB1 LYS 53 H 0.21 0.63 0.32 -0.55 8.42 9.03 2uuyB1 LYS 53 HA 0.05 0.19 0.87 -0.75 4.32 4.68 2uuyB1 LYS 53 HB2 0.01 0.06 -0.13 -0.04 1.87 1.78 2uuyB1 LYS 53 HB3 0.17 -0.04 0.01 -0.04 1.79 1.89 2uuyB1 LYS 53 HG2 -0.50 0.14 -0.15 -0.04 1.46 0.91 2uuyB1 LYS 53 HG3 -0.14 -0.04 0.12 -0.04 1.46 1.36 2uuyB1 LYS 53 HD2 -0.08 0.13 -0.03 -0.04 1.69 1.67 2uuyB1 LYS 53 HD3 -0.10 -0.08 -0.05 -0.04 1.68 1.41 2uuyB1 LYS 53 HE2 -0.12 -0.06 0.03 -0.04 2.99 2.80 2uuyB1 LYS 53 HE3 -0.32 0.04 0.04 -0.04 2.99 2.70 2uuyB1 VAL 54 H -0.03 0.17 0.15 -0.55 8.24 7.98 2uuyB1 VAL 54 HA -0.15 0.00 0.76 -0.75 4.13 3.98 2uuyB1 VAL 54 HB 0.07 0.00 0.05 -0.04 2.12 2.20 2uuyB1 VAL 54 HG13 -0.09 -0.00 -0.03 -0.04 0.97 0.82 2uuyB1 VAL 54 HG23 -0.39 -0.01 -0.09 -0.04 0.95 0.41 2uuyB1 TYR 55 H -0.05 0.80 0.41 -0.55 8.29 8.90 2uuyB1 TYR 55 HA -0.12 0.14 0.77 -0.75 4.56 4.60 2uuyB1 TYR 55 HB2 -0.32 -0.01 -0.01 -0.04 3.06 2.67 2uuyB1 TYR 55 HB3 -1.11 0.01 -0.12 -0.04 2.98 1.72 2uuyB1 TYR 55 HD2 -0.11 0.02 -0.13 -0.04 7.15 6.89 2uuyB1 TYR 55 HE2 -0.04 -0.00 -0.08 -0.04 6.85 6.68 2uuyB1 GLU 56 H 0.13 0.24 0.10 -0.55 8.60 8.52 2uuyB1 GLU 56 HA 0.16 0.44 1.02 -0.75 4.29 5.15 2uuyB1 GLU 56 HB2 0.06 -0.02 0.14 -0.04 2.09 2.23 2uuyB1 GLU 56 HB3 0.06 0.03 -0.02 -0.04 1.99 2.02 2uuyB1 GLU 56 HG2 0.02 0.04 -0.09 -0.04 2.34 2.26 2uuyB1 GLU 56 HG3 -0.02 -0.10 -0.31 -0.04 2.34 1.87 2uuyB1 GLY 57 H 0.25 0.61 0.26 -0.55 8.43 9.01 2uuyB1 GLY 57 HA2 0.01 0.16 0.42 -0.51 4.01 4.08 2uuyB1 GLY 57 HA3 0.02 0.09 0.62 -0.51 4.01 4.23 2uuyB1 CYS 58 H -0.29 0.25 0.07 -0.55 8.50 7.99 2uuyB1 CYS 58 HA 0.05 0.04 0.55 -0.75 4.58 4.47 2uuyB1 CYS 58 HB2 -0.10 0.28 -0.07 -0.04 2.97 3.05 2uuyB1 CYS 58 HB3 -0.17 0.07 0.19 -0.04 2.97 3.02 2uuyB1 TYR 59 H 0.36 0.48 -0.04 -0.55 8.29 8.54 2uuyB1 TYR 59 HA 0.13 0.12 0.80 -0.75 4.56 4.86 2uuyB1 TYR 59 HB2 0.23 0.08 -0.17 -0.04 3.06 3.15 2uuyB1 TYR 59 HB3 0.33 -0.03 -0.23 -0.04 2.98 3.02 2uuyB1 TYR 59 HD2 0.07 0.05 -0.35 -0.04 7.15 6.88 2uuyB1 TYR 59 HE2 -0.01 0.15 -0.55 -0.04 6.85 6.40 2uuyB1 THR 60 H 0.18 0.09 0.11 -0.55 8.28 8.12 2uuyB1 THR 60 HA -0.04 0.21 0.79 -0.75 4.39 4.59 2uuyB1 THR 60 HB -0.03 0.03 0.06 -0.04 4.32 4.34 2uuyB1 THR 60 HG23 0.02 -0.00 -0.13 -0.04 1.22 1.07 2uuyB1 GLY 61 H 0.22 -0.08 -0.02 -0.55 8.43 8.01 2uuyB1 GLY 61 HA2 -0.11 0.19 0.58 -0.51 4.01 4.16 2uuyB1 GLY 61 HA3 0.05 -0.05 0.31 -0.51 4.01 3.82 2uuyB1 GLY 62 H -0.43 0.06 0.11 -0.55 8.43 7.62 2uuyB1 GLY 62 HA2 -0.45 0.00 0.40 -0.51 4.01 3.45 2uuyB1 GLY 62 HA3 -1.06 0.06 0.37 -0.51 4.01 2.87 2uuyB1 TYR 63 H -0.00 0.43 0.33 -0.55 8.29 8.50 2uuyB1 TYR 63 HA -0.05 0.00 0.85 -0.75 4.56 4.61 2uuyB1 TYR 63 HB2 0.03 0.00 0.03 -0.04 3.06 3.08 2uuyB1 TYR 63 HB3 0.01 -0.16 0.04 -0.04 2.98 2.83 2uuyB1 TYR 63 HD2 -0.04 -0.04 -0.07 -0.04 7.15 6.96 2uuyB1 TYR 63 HE2 -0.02 -0.00 -0.05 -0.04 6.85 6.74 2uuyB1 SER 64 H 0.10 0.19 0.17 -0.55 8.46 8.37 2uuyB1 SER 64 HA 0.13 0.30 0.86 -0.75 4.49 5.03 2uuyB1 SER 64 HB2 0.08 0.04 0.15 -0.04 3.95 4.17 2uuyB1 SER 64 HB3 0.02 0.07 0.12 -0.04 3.93 4.10 2uuyB1 ARG 65 H 0.16 0.05 -0.07 -0.55 8.46 8.06 2uuyB1 ARG 65 HA 0.04 0.26 0.90 -0.75 4.34 4.79 2uuyB1 ARG 65 HB2 0.03 -0.01 0.11 -0.04 1.90 1.99 2uuyB1 ARG 65 HB3 -0.05 -0.13 -0.00 -0.04 1.80 1.58 2uuyB1 ARG 65 HG2 0.00 0.04 0.00 -0.04 1.67 1.68 2uuyB1 ARG 65 HG3 0.02 0.09 0.03 -0.04 1.67 1.77 2uuyB1 ARG 65 HD2 0.04 0.08 -0.06 -0.04 3.22 3.24 2uuyB1 ARG 65 HD3 0.07 -0.03 -0.35 -0.04 3.22 2.86 2uuyB1 MET 66 H -0.50 0.27 0.08 -0.55 8.47 7.77 2uuyB1 MET 66 HA -0.64 0.08 0.34 -0.75 4.52 3.55 2uuyB1 MET 66 HB2 -1.26 0.07 0.05 -0.04 2.15 0.97 2uuyB1 MET 66 HB3 -0.41 -0.01 0.10 -0.04 2.03 1.68 2uuyB1 MET 66 HG2 -0.23 0.07 -0.05 -0.04 2.63 2.38 2uuyB1 MET 66 HG3 -0.22 -0.00 -0.27 -0.04 2.56 2.03 2uuyB1 MET 66 HE3 0.05 0.02 -0.13 -0.04 2.10 2.00 2uuyB1 GLY 67 H -0.17 0.10 -0.17 -0.55 8.43 7.64 2uuyB1 GLY 67 HA2 -0.13 0.12 0.30 -0.51 4.01 3.79 2uuyB1 GLY 67 HA3 -0.11 0.09 0.25 -0.51 4.01 3.73 2uuyB1 GLU 68 H -0.13 0.06 -0.37 -0.55 8.60 7.62 2uuyB1 GLU 68 HA -0.19 0.14 0.51 -0.75 4.29 3.99 2uuyB1 GLU 68 HB2 -0.04 -0.02 0.08 -0.04 2.09 2.06 2uuyB1 GLU 68 HB3 -0.13 0.06 -0.01 -0.04 1.99 1.88 2uuyB1 GLU 68 HG2 -0.04 -0.10 -0.02 -0.04 2.34 2.14 2uuyB1 GLU 68 HG3 0.03 0.00 0.02 -0.04 2.34 2.35 2uuyB1 CYS 69 H -0.27 0.33 -0.16 -0.55 8.50 7.85 2uuyB1 CYS 69 HA -0.75 0.07 0.46 -0.75 4.58 3.60 2uuyB1 CYS 69 HB2 0.07 -0.03 -0.01 -0.04 2.97 2.96 2uuyB1 CYS 69 HB3 -0.06 0.12 0.02 -0.04 2.97 3.01 2uuyB1 ALA 70 H -0.17 0.52 -0.14 -0.55 8.40 8.06 2uuyB1 ALA 70 HA -0.07 0.01 0.16 -0.75 4.34 3.69 2uuyB1 ALA 70 HB3 -0.09 -0.00 0.07 -0.04 1.41 1.35 2uuyB1 ARG 71 H -0.15 0.36 -0.28 -0.55 8.46 7.83 2uuyB1 ARG 71 HA -0.06 0.10 0.38 -0.75 4.34 4.00 2uuyB1 ARG 71 HB2 -0.06 -0.04 0.14 -0.04 1.90 1.90 2uuyB1 ARG 71 HB3 -0.08 -0.03 0.11 -0.04 1.80 1.76 2uuyB1 ARG 71 HG2 -0.16 0.11 0.10 -0.04 1.67 1.69 2uuyB1 ARG 71 HG3 -0.09 0.01 -0.17 -0.04 1.67 1.38 2uuyB1 ARG 71 HD2 -0.05 -0.02 0.00 -0.04 3.22 3.11 2uuyB1 ARG 71 HD3 -0.07 -0.03 -0.01 -0.04 3.22 3.07 2uuyB1 ASN 72 H -0.16 0.34 -0.70 -0.55 8.53 7.46 2uuyB1 ASN 72 HA -0.03 0.12 0.72 -0.75 4.76 4.81 2uuyB1 ASN 72 HB2 -0.28 0.09 0.11 -0.04 2.88 2.76 2uuyB1 ASN 72 HB3 0.04 -0.12 0.17 -0.04 2.79 2.84 2uuyB1 ASN 72 HD21 -0.06 -0.11 -0.04 -0.04 7.03 6.78 2uuyB1 ASN 72 HD22 -0.45 0.48 0.05 -0.04 7.74 7.78 2uuyB1 CYS 73 H -0.03 0.46 -0.30 -0.55 8.50 8.07 2uuyB1 CYS 73 HA 0.04 -0.08 0.52 -0.75 4.58 4.31 2uuyB1 CYS 73 HB2 0.01 0.01 -0.42 -0.04 2.97 2.53 2uuyB1 CYS 73 HB3 -0.01 0.04 -0.09 -0.04 2.97 2.88 2uuyB1 PRO 74 HA 0.06 0.05 0.29 -0.51 4.44 4.33 2uuyB1 PRO 74 HB2 0.06 -0.00 -0.01 -0.04 2.28 2.28 2uuyB1 PRO 74 HB3 0.05 0.13 0.08 -0.04 2.02 2.24 2uuyB1 PRO 74 HG2 0.03 -0.02 0.02 -0.04 2.03 2.01 2uuyB1 PRO 74 HG3 0.02 -0.03 0.07 -0.04 2.03 2.06 2uuyB1 PRO 74 HD2 0.01 0.09 0.29 -0.04 3.68 4.02 2uuyB1 PRO 74 HD3 0.01 0.14 0.28 -0.04 3.65 4.04 2uuyB1 ALA 75 H 0.09 0.20 0.05 -0.55 8.40 8.19 2uuyB1 ALA 75 HA 0.05 0.13 -0.09 -0.75 4.34 3.68 2uuyB1 ALA 75 HB3 0.06 0.08 0.11 -0.04 1.41 1.62