============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 6 1.000 12.202 7.640 32.144 -99.200 -91.000 TYR 8 0.840 18.486 10.065 29.828 -99.200 -91.000 TRP 24 1.040 17.901 -4.609 31.010 -99.200 -91.000 TRP6 24 1.020 17.364 -3.093 29.258 -99.200 -91.000 PHE 32 1.000 11.771 2.294 31.661 -99.200 -91.000 TYR 34 0.840 11.902 6.156 26.489 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyiA1 VAL 2 H -0.03 0.07 0.15 -0.55 8.24 7.87 1xyiA1 VAL 2 HA -0.03 0.18 0.71 -0.75 4.13 4.25 1xyiA1 VAL 2 HB -0.03 0.06 0.06 -0.04 2.12 2.17 1xyiA1 VAL 2 HG13 -0.05 -0.04 -0.01 -0.04 0.97 0.84 1xyiA1 VAL 2 HG23 -0.03 0.02 -0.03 -0.04 0.95 0.87 1xyiA1 LYS 3 H -0.03 0.21 0.17 -0.55 8.42 8.22 1xyiA1 LYS 3 HA -0.05 0.16 0.92 -0.75 4.32 4.60 1xyiA1 LYS 3 HB2 -0.02 0.01 0.02 -0.04 1.87 1.83 1xyiA1 LYS 3 HB3 -0.02 0.02 -0.15 -0.04 1.79 1.59 1xyiA1 LYS 3 HG2 -0.03 -0.02 -0.25 -0.04 1.46 1.13 1xyiA1 LYS 3 HG3 -0.02 0.01 -0.10 -0.04 1.46 1.31 1xyiA1 LYS 3 HD2 -0.02 0.01 -0.09 -0.04 1.69 1.55 1xyiA1 LYS 3 HD3 -0.02 0.00 -0.12 -0.04 1.68 1.50 1xyiA1 LYS 3 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.90 1xyiA1 LYS 3 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 1xyiA1 VAL 4 H -0.06 0.87 0.32 -0.55 8.24 8.81 1xyiA1 VAL 4 HA -0.03 0.14 0.93 -0.75 4.13 4.41 1xyiA1 VAL 4 HB -0.22 0.03 0.07 -0.04 2.12 1.95 1xyiA1 VAL 4 HG13 -0.09 0.01 -0.25 -0.04 0.97 0.60 1xyiA1 VAL 4 HG23 -0.25 -0.01 -0.09 -0.04 0.95 0.56 1xyiA1 LYS 5 H 0.05 0.20 0.19 -0.55 8.42 8.30 1xyiA1 LYS 5 HA 0.04 0.29 0.92 -0.75 4.32 4.82 1xyiA1 LYS 5 HB2 0.03 -0.02 0.17 -0.04 1.87 2.02 1xyiA1 LYS 5 HB3 0.01 0.02 -0.02 -0.04 1.79 1.76 1xyiA1 LYS 5 HG2 -0.01 -0.02 -0.15 -0.04 1.46 1.24 1xyiA1 LYS 5 HG3 -0.00 0.00 -0.01 -0.04 1.46 1.40 1xyiA1 LYS 5 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.56 1xyiA1 LYS 5 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1xyiA1 LYS 5 HE2 -0.06 0.04 -0.03 -0.04 2.99 2.90 1xyiA1 LYS 5 HE3 -0.06 0.02 -0.14 -0.04 2.99 2.78 1xyiA1 PHE 6 H -0.17 0.63 0.30 -0.55 8.34 8.55 1xyiA1 PHE 6 HA 0.05 0.13 0.83 -0.75 4.62 4.88 1xyiA1 PHE 6 HB2 0.08 0.11 0.05 -0.04 3.15 3.35 1xyiA1 PHE 6 HB3 0.19 0.02 -0.33 -0.04 3.06 2.90 1xyiA1 PHE 6 HD2 0.09 0.07 -0.40 -0.04 7.28 7.00 1xyiA1 PHE 6 HE2 -0.08 0.03 -0.26 -0.04 7.38 7.03 1xyiA1 PHE 6 HZ -0.23 0.02 -0.27 -0.04 7.32 6.80 1xyiA1 LYS 7 H 0.20 0.21 0.22 -0.55 8.42 8.50 1xyiA1 LYS 7 HA 0.01 0.44 0.80 -0.75 4.32 4.81 1xyiA1 LYS 7 HB2 0.04 -0.00 0.01 -0.04 1.87 1.87 1xyiA1 LYS 7 HB3 0.07 -0.04 0.15 -0.04 1.79 1.93 1xyiA1 LYS 7 HG2 0.03 -0.22 -0.26 -0.04 1.46 0.96 1xyiA1 LYS 7 HG3 0.01 0.19 -0.32 -0.04 1.46 1.30 1xyiA1 LYS 7 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.60 1xyiA1 LYS 7 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 1xyiA1 LYS 7 HE2 0.00 0.09 -0.08 -0.04 2.99 2.96 1xyiA1 LYS 7 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.89 1xyiA1 TYR 8 H 0.10 0.68 0.13 -0.55 8.29 8.66 1xyiA1 TYR 8 HA 0.09 0.10 0.85 -0.75 4.56 4.86 1xyiA1 TYR 8 HB2 0.31 0.04 -0.12 -0.04 3.06 3.25 1xyiA1 TYR 8 HB3 0.05 0.01 0.06 -0.04 2.98 3.06 1xyiA1 TYR 8 HD2 0.09 0.00 0.00 -0.04 7.15 7.20 1xyiA1 TYR 8 HE2 0.05 -0.01 -0.01 -0.04 6.85 6.84 1xyiA1 LYS 9 H -0.23 0.19 0.08 -0.55 8.42 7.90 1xyiA1 LYS 9 HA -0.18 0.04 0.33 -0.75 4.32 3.76 1xyiA1 LYS 9 HB2 -0.29 0.15 -0.06 -0.04 1.87 1.64 1xyiA1 LYS 9 HB3 -0.17 0.02 0.21 -0.04 1.79 1.81 1xyiA1 LYS 9 HG2 -0.36 0.01 0.05 -0.04 1.46 1.12 1xyiA1 LYS 9 HG3 -1.24 -0.04 -0.11 -0.04 1.46 0.02 1xyiA1 LYS 9 HD2 -0.23 0.03 -0.02 -0.04 1.69 1.42 1xyiA1 LYS 9 HD3 -0.16 0.01 0.02 -0.04 1.68 1.51 1xyiA1 LYS 9 HE2 -0.15 -0.01 0.00 -0.04 2.99 2.80 1xyiA1 LYS 9 HE3 -0.27 0.00 -0.01 -0.04 2.99 2.67 1xyiA1 GLY 10 H -0.04 0.04 -0.29 -0.55 8.43 7.59 1xyiA1 GLY 10 HA2 -0.02 -0.01 0.27 -0.51 4.01 3.74 1xyiA1 GLY 10 HA3 -0.03 0.13 0.44 -0.51 4.01 4.05 1xyiA1 GLU 11 H -0.00 0.48 -0.55 -0.55 8.60 7.98 1xyiA1 GLU 11 HA -0.01 0.07 0.54 -0.75 4.29 4.14 1xyiA1 GLU 11 HB2 0.02 0.02 0.08 -0.04 2.09 2.16 1xyiA1 GLU 11 HB3 0.06 0.10 0.06 -0.04 1.99 2.17 1xyiA1 GLU 11 HG2 -0.03 0.17 -0.24 -0.04 2.34 2.20 1xyiA1 GLU 11 HG3 -0.01 -0.06 0.08 -0.04 2.34 2.31 1xyiA1 GLU 12 H -0.04 0.14 0.18 -0.55 8.60 8.34 1xyiA1 GLU 12 HA -0.09 0.12 0.66 -0.75 4.29 4.23 1xyiA1 GLU 12 HB2 -0.04 -0.02 0.15 -0.04 2.09 2.14 1xyiA1 GLU 12 HB3 -0.06 -0.01 0.11 -0.04 1.99 1.99 1xyiA1 GLU 12 HG2 -0.03 -0.02 -0.00 -0.04 2.34 2.24 1xyiA1 GLU 12 HG3 -0.06 0.02 -0.04 -0.04 2.34 2.22 1xyiA1 LYS 13 H -0.35 0.72 0.42 -0.55 8.42 8.65 1xyiA1 LYS 13 HA -0.25 0.16 0.91 -0.75 4.32 4.38 1xyiA1 LYS 13 HB2 -1.38 0.06 -0.03 -0.04 1.87 0.48 1xyiA1 LYS 13 HB3 -0.84 -0.01 -0.03 -0.04 1.79 0.87 1xyiA1 LYS 13 HG2 -0.14 -0.04 -0.51 -0.04 1.46 0.73 1xyiA1 LYS 13 HG3 -0.13 -0.02 -0.12 -0.04 1.46 1.15 1xyiA1 LYS 13 HD2 -0.09 -0.01 -0.02 -0.04 1.69 1.53 1xyiA1 LYS 13 HD3 -0.13 0.04 0.08 -0.04 1.68 1.63 1xyiA1 LYS 13 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 1xyiA1 LYS 13 HE3 0.05 -0.01 -0.05 -0.04 2.99 2.94 1xyiA1 GLU 14 H -0.22 0.27 0.17 -0.55 8.60 8.28 1xyiA1 GLU 14 HA -0.03 0.39 0.78 -0.75 4.29 4.68 1xyiA1 GLU 14 HB2 -0.08 -0.04 -0.12 -0.04 2.09 1.81 1xyiA1 GLU 14 HB3 -0.04 -0.05 -0.12 -0.04 1.99 1.74 1xyiA1 GLU 14 HG2 -0.02 -0.01 -0.33 -0.04 2.34 1.95 1xyiA1 GLU 14 HG3 -0.06 0.12 -0.05 -0.04 2.34 2.30 1xyiA1 VAL 15 H 0.07 0.58 0.25 -0.55 8.24 8.58 1xyiA1 VAL 15 HA -0.06 0.11 0.57 -0.75 4.13 3.99 1xyiA1 VAL 15 HB -0.32 0.06 -0.15 -0.04 2.12 1.66 1xyiA1 VAL 15 HG13 -0.14 0.00 -0.21 -0.04 0.97 0.58 1xyiA1 VAL 15 HG23 -0.16 0.06 -0.11 -0.04 0.95 0.70 1xyiA1 ASP 16 H -0.04 0.16 0.09 -0.55 8.40 8.05 1xyiA1 ASP 16 HA -0.05 0.22 0.61 -0.75 4.63 4.65 1xyiA1 ASP 16 HB2 -0.02 -0.04 0.03 -0.04 2.71 2.64 1xyiA1 ASP 16 HB3 -0.03 -0.01 0.01 -0.04 2.70 2.63 1xyiA1 THR 17 H -0.07 0.61 0.30 -0.55 8.28 8.57 1xyiA1 THR 17 HA -0.14 0.08 0.30 -0.75 4.39 3.87 1xyiA1 THR 17 HB -0.08 0.06 -0.02 -0.04 4.32 4.25 1xyiA1 THR 17 HG23 -0.12 0.02 -0.06 -0.04 1.22 1.02 1xyiA1 SER 18 H -0.03 0.04 -0.27 -0.55 8.46 7.65 1xyiA1 SER 18 HA -0.01 0.16 0.48 -0.75 4.49 4.37 1xyiA1 SER 18 HB2 -0.00 0.05 0.11 -0.04 3.95 4.07 1xyiA1 SER 18 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.94 1xyiA1 LYS 19 H -0.01 0.53 -0.46 -0.55 8.42 7.92 1xyiA1 LYS 19 HA 0.05 0.18 0.73 -0.75 4.32 4.52 1xyiA1 LYS 19 HB2 0.05 0.01 -0.11 -0.04 1.87 1.77 1xyiA1 LYS 19 HB3 0.12 0.15 0.03 -0.04 1.79 2.05 1xyiA1 LYS 19 HG2 -0.00 -0.05 0.03 -0.04 1.46 1.39 1xyiA1 LYS 19 HG3 0.02 -0.10 0.05 -0.04 1.46 1.39 1xyiA1 LYS 19 HD2 0.05 0.09 0.18 -0.04 1.69 1.97 1xyiA1 LYS 19 HD3 0.03 0.06 -0.13 -0.04 1.68 1.59 1xyiA1 LYS 19 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1xyiA1 LYS 19 HE3 0.02 -0.03 0.04 -0.04 2.99 2.97 1xyiA1 ILE 20 H -0.00 0.37 -0.23 -0.55 8.25 7.84 1xyiA1 ILE 20 HA 0.16 0.06 0.65 -0.75 4.18 4.29 1xyiA1 ILE 20 HB -0.06 0.18 0.14 -0.04 1.89 2.12 1xyiA1 ILE 20 HG12 -0.08 0.03 -0.15 -0.04 1.49 1.25 1xyiA1 ILE 20 HG13 -0.13 -0.05 -0.13 -0.04 1.21 0.86 1xyiA1 ILE 20 HG23 0.04 0.01 -0.25 -0.04 0.93 0.68 1xyiA1 ILE 20 HD13 -0.57 -0.03 -0.11 -0.04 0.88 0.13 1xyiA1 LYS 21 H 0.15 0.52 0.29 -0.55 8.42 8.82 1xyiA1 LYS 21 HA 0.07 0.16 0.66 -0.75 4.32 4.46 1xyiA1 LYS 21 HB2 0.10 -0.07 -0.08 -0.04 1.87 1.79 1xyiA1 LYS 21 HB3 0.07 -0.01 -0.10 -0.04 1.79 1.71 1xyiA1 LYS 21 HG2 0.05 0.02 -0.07 -0.04 1.46 1.42 1xyiA1 LYS 21 HG3 0.08 0.07 -0.13 -0.04 1.46 1.44 1xyiA1 LYS 21 HD2 0.03 -0.02 -0.18 -0.04 1.69 1.47 1xyiA1 LYS 21 HD3 0.02 -0.03 -0.27 -0.04 1.68 1.36 1xyiA1 LYS 21 HE2 0.03 -0.00 -0.08 -0.04 2.99 2.89 1xyiA1 LYS 21 HE3 0.02 0.01 -0.07 -0.04 2.99 2.91 1xyiA1 LYS 22 H 0.19 0.22 0.23 -0.55 8.42 8.51 1xyiA1 LYS 22 HA 0.15 0.19 0.75 -0.75 4.32 4.66 1xyiA1 LYS 22 HB2 0.14 0.08 -0.12 -0.04 1.87 1.93 1xyiA1 LYS 22 HB3 0.32 -0.14 0.08 -0.04 1.79 2.00 1xyiA1 LYS 22 HG2 0.49 -0.07 -0.21 -0.04 1.46 1.63 1xyiA1 LYS 22 HG3 0.33 0.09 -0.06 -0.04 1.46 1.77 1xyiA1 LYS 22 HD2 0.05 0.05 -0.01 -0.04 1.69 1.74 1xyiA1 LYS 22 HD3 -0.03 -0.05 -0.06 -0.04 1.68 1.50 1xyiA1 LYS 22 HE2 -0.22 -0.05 -0.09 -0.04 2.99 2.60 1xyiA1 LYS 22 HE3 0.03 0.09 -0.03 -0.04 2.99 3.04 1xyiA1 VAL 23 H 0.21 0.29 0.17 -0.55 8.24 8.36 1xyiA1 VAL 23 HA 0.12 0.31 1.07 -0.75 4.13 4.88 1xyiA1 VAL 23 HB 0.08 0.01 -0.05 -0.04 2.12 2.13 1xyiA1 VAL 23 HG13 0.01 0.01 -0.11 -0.04 0.97 0.85 1xyiA1 VAL 23 HG23 0.04 -0.02 -0.24 -0.04 0.95 0.69 1xyiA1 TRP 24 H -0.22 0.69 0.36 -0.55 7.97 8.25 1xyiA1 TRP 24 HA 0.02 0.18 0.63 -0.75 4.62 4.70 1xyiA1 TRP 24 HB2 0.01 -0.00 0.08 -0.04 3.23 3.27 1xyiA1 TRP 24 HB3 0.02 0.08 -0.22 -0.04 3.23 3.06 1xyiA1 TRP 24 HD1 0.00 0.06 -0.46 -0.04 7.22 6.78 1xyiA1 TRP 24 HE1 -0.01 -0.02 -0.14 -0.04 10.20 9.98 1xyiA1 TRP 24 HE3 0.03 -0.07 -0.46 -0.04 7.59 7.04 1xyiA1 TRP 24 HZ2 -0.04 -0.01 -0.12 -0.04 7.44 7.23 1xyiA1 TRP 24 HZ3 0.00 -0.05 -0.17 -0.04 7.13 6.87 1xyiA1 TRP 24 HH2 -0.05 0.01 -0.17 -0.04 7.19 6.93 1xyiA1 ARG 25 H 0.27 0.24 0.13 -0.55 8.46 8.55 1xyiA1 ARG 25 HA -0.03 0.23 0.95 -0.75 4.34 4.73 1xyiA1 ARG 25 HB2 0.05 -0.02 -0.05 -0.04 1.90 1.84 1xyiA1 ARG 25 HB3 0.08 -0.01 0.10 -0.04 1.80 1.94 1xyiA1 ARG 25 HG2 0.02 0.06 -0.38 -0.04 1.67 1.33 1xyiA1 ARG 25 HG3 0.01 -0.08 -0.16 -0.04 1.67 1.40 1xyiA1 ARG 25 HD2 0.04 -0.07 -0.04 -0.04 3.22 3.10 1xyiA1 ARG 25 HD3 0.02 0.08 0.03 -0.04 3.22 3.31 1xyiA1 ALA 26 H -0.01 0.67 0.08 -0.55 8.40 8.59 1xyiA1 ALA 26 HA 0.18 0.14 0.80 -0.75 4.34 4.70 1xyiA1 ALA 26 HB3 0.21 0.00 0.08 -0.04 1.41 1.66 1xyiA1 GLY 27 H 0.07 0.23 0.00 -0.55 8.43 8.18 1xyiA1 GLY 27 HA2 0.03 0.07 0.32 -0.51 4.01 3.92 1xyiA1 GLY 27 HA3 0.03 0.02 0.49 -0.51 4.01 4.04 1xyiA1 LYS 28 H 0.01 0.14 0.21 -0.55 8.42 8.23 1xyiA1 LYS 28 HA 0.01 0.24 0.84 -0.75 4.32 4.65 1xyiA1 LYS 28 HB2 0.01 0.01 0.10 -0.04 1.87 1.94 1xyiA1 LYS 28 HB3 0.01 -0.09 0.21 -0.04 1.79 1.88 1xyiA1 LYS 28 HG2 0.01 0.07 -0.22 -0.04 1.46 1.28 1xyiA1 LYS 28 HG3 0.01 0.00 0.01 -0.04 1.46 1.44 1xyiA1 LYS 28 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 1xyiA1 LYS 28 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 1xyiA1 LYS 28 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1xyiA1 LYS 28 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1xyiA1 ALA 29 H -0.00 0.51 -0.09 -0.55 8.40 8.27 1xyiA1 ALA 29 HA -0.03 0.17 0.80 -0.75 4.34 4.52 1xyiA1 ALA 29 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 1xyiA1 VAL 30 H -0.04 0.53 0.25 -0.55 8.24 8.42 1xyiA1 VAL 30 HA -0.11 0.15 0.73 -0.75 4.13 4.14 1xyiA1 VAL 30 HB -0.00 -0.01 0.10 -0.04 2.12 2.16 1xyiA1 VAL 30 HG13 -0.01 -0.00 -0.18 -0.04 0.97 0.74 1xyiA1 VAL 30 HG23 -0.01 -0.00 -0.05 -0.04 0.95 0.84 1xyiA1 SER 31 H -0.49 0.76 0.44 -0.55 8.46 8.62 1xyiA1 SER 31 HA -0.65 0.20 0.86 -0.75 4.49 4.16 1xyiA1 SER 31 HB2 -2.29 -0.04 -0.03 -0.04 3.95 1.55 1xyiA1 SER 31 HB3 -1.22 0.01 -0.02 -0.04 3.93 2.66 1xyiA1 PHE 32 H -1.06 0.59 0.40 -0.55 8.34 7.72 1xyiA1 PHE 32 HA -0.37 0.20 0.96 -0.75 4.62 4.66 1xyiA1 PHE 32 HB2 -0.08 0.10 0.08 -0.04 3.15 3.21 1xyiA1 PHE 32 HB3 -0.20 0.01 -0.17 -0.04 3.06 2.66 1xyiA1 PHE 32 HD2 -0.15 0.04 -0.44 -0.04 7.28 6.70 1xyiA1 PHE 32 HE2 -0.51 0.01 -0.28 -0.04 7.38 6.56 1xyiA1 PHE 32 HZ -0.80 0.01 -0.31 -0.04 7.32 6.17 1xyiA1 THR 33 H 0.27 0.38 0.41 -0.55 8.28 8.79 1xyiA1 THR 33 HA -0.01 0.31 1.19 -0.75 4.39 5.13 1xyiA1 THR 33 HB 0.03 0.07 0.21 -0.04 4.32 4.58 1xyiA1 THR 33 HG23 0.30 -0.01 -0.04 -0.04 1.22 1.43 1xyiA1 TYR 34 H -0.31 0.58 0.39 -0.55 8.29 8.39 1xyiA1 TYR 34 HA 0.07 0.14 0.74 -0.75 4.56 4.75 1xyiA1 TYR 34 HB2 0.06 0.05 -0.22 -0.04 3.06 2.91 1xyiA1 TYR 34 HB3 0.14 0.02 -0.42 -0.04 2.98 2.68 1xyiA1 TYR 34 HD2 0.08 -0.00 -0.45 -0.04 7.15 6.73 1xyiA1 TYR 34 HE2 -0.05 0.06 -0.38 -0.04 6.85 6.44 1xyiA1 ASP 35 H 0.19 0.67 0.17 -0.55 8.40 8.89 1xyiA1 ASP 35 HA 0.03 0.19 0.64 -0.75 4.63 4.73 1xyiA1 ASP 35 HB2 0.02 0.03 -0.06 -0.04 2.71 2.66 1xyiA1 ASP 35 HB3 0.06 0.05 0.13 -0.04 2.70 2.90 1xyiA1 ASP 36 H 0.22 0.83 0.03 -0.55 8.40 8.93 1xyiA1 ASP 36 HA 0.11 0.12 0.92 -0.75 4.63 5.03 1xyiA1 ASP 36 HB2 0.20 -0.02 -0.01 -0.04 2.71 2.84 1xyiA1 ASP 36 HB3 0.20 0.06 0.18 -0.04 2.70 3.10 1xyiA1 ASN 37 H 0.06 0.24 0.04 -0.55 8.53 8.32 1xyiA1 ASN 37 HA 0.03 0.05 0.30 -0.75 4.76 4.39 1xyiA1 ASN 37 HB2 0.03 -0.02 -0.04 -0.04 2.88 2.81 1xyiA1 ASN 37 HB3 0.04 0.13 -0.03 -0.04 2.79 2.89 1xyiA1 ASN 37 HD21 0.02 -0.00 0.04 -0.04 7.03 7.04 1xyiA1 ASN 37 HD22 0.02 0.01 0.05 -0.04 7.74 7.78 1xyiA1 GLY 38 H 0.04 0.07 -0.32 -0.55 8.43 7.67 1xyiA1 GLY 38 HA2 0.02 -0.01 0.25 -0.51 4.01 3.77 1xyiA1 GLY 38 HA3 0.02 0.19 0.60 -0.51 4.01 4.31 1xyiA1 LYS 39 H 0.06 0.55 -0.59 -0.55 8.42 7.88 1xyiA1 LYS 39 HA 0.02 0.13 0.75 -0.75 4.32 4.47 1xyiA1 THR 40 H -0.04 0.23 0.17 -0.55 8.28 8.10 1xyiA1 THR 40 HA -0.18 0.27 0.86 -0.75 4.39 4.59 1xyiA1 THR 40 HB -0.06 -0.02 0.16 -0.04 4.32 4.36 1xyiA1 THR 40 HG23 -0.10 0.01 -0.02 -0.04 1.22 1.08 1xyiA1 GLY 41 H -0.71 0.53 0.39 -0.55 8.43 8.10 1xyiA1 GLY 41 HA2 -0.29 0.12 0.68 -0.51 4.01 4.01 1xyiA1 GLY 41 HA3 -0.58 0.04 0.20 -0.51 4.01 3.16 1xyiA1 ARG 42 H -0.25 0.26 0.20 -0.55 8.46 8.12 1xyiA1 ARG 42 HA -0.20 0.30 1.10 -0.75 4.34 4.78 1xyiA1 ARG 42 HB2 -0.04 -0.03 -0.08 -0.04 1.90 1.71 1xyiA1 ARG 42 HB3 -0.03 -0.05 0.05 -0.04 1.80 1.72 1xyiA1 ARG 42 HG2 -0.26 0.07 -0.07 -0.04 1.67 1.36 1xyiA1 ARG 42 HG3 -0.10 0.04 -0.01 -0.04 1.67 1.57 1xyiA1 ARG 42 HD2 0.06 -0.04 -0.08 -0.04 3.22 3.13 1xyiA1 ARG 42 HD3 0.09 -0.02 -0.09 -0.04 3.22 3.16 1xyiA1 GLY 43 H -0.90 0.75 0.38 -0.55 8.43 8.12 1xyiA1 GLY 43 HA2 -0.41 0.15 0.66 -0.51 4.01 3.90 1xyiA1 GLY 43 HA3 -1.61 0.01 0.24 -0.51 4.01 2.13 1xyiA1 ALA 44 H -0.28 0.33 0.19 -0.55 8.40 8.09 1xyiA1 ALA 44 HA -0.40 0.35 0.70 -0.75 4.34 4.23 1xyiA1 ALA 44 HB3 -0.19 -0.01 -0.11 -0.04 1.41 1.05 1xyiA1 VAL 45 H 0.00 0.68 0.31 -0.55 8.24 8.68 1xyiA1 VAL 45 HA 0.06 0.11 0.81 -0.75 4.13 4.35 1xyiA1 VAL 45 HB 0.07 -0.03 0.08 -0.04 2.12 2.20 1xyiA1 VAL 45 HG13 0.20 -0.01 -0.12 -0.04 0.97 1.00 1xyiA1 VAL 45 HG23 0.07 0.03 -0.16 -0.04 0.95 0.85 1xyiA1 SER 46 H 0.03 0.13 0.17 -0.55 8.46 8.24 1xyiA1 SER 46 HA 0.00 0.29 0.69 -0.75 4.49 4.71 1xyiA1 SER 46 HB2 0.01 -0.02 0.18 -0.04 3.95 4.08 1xyiA1 SER 46 HB3 0.01 0.06 0.14 -0.04 3.93 4.11 1xyiA1 GLU 47 H 0.00 0.37 0.34 -0.55 8.60 8.76 1xyiA1 GLU 47 HA -0.00 0.09 0.45 -0.75 4.29 4.07 1xyiA1 GLU 47 HB2 0.00 0.08 0.17 -0.04 2.09 2.29 1xyiA1 GLU 47 HB3 0.00 -0.05 0.18 -0.04 1.99 2.08 1xyiA1 GLU 47 HG2 0.00 0.02 -0.13 -0.04 2.34 2.19 1xyiA1 GLU 47 HG3 0.00 0.00 0.05 -0.04 2.34 2.36 1xyiA1 LYS 48 H 0.01 0.03 -0.11 -0.55 8.42 7.80 1xyiA1 LYS 48 HA 0.00 0.15 0.38 -0.75 4.32 4.10 1xyiA1 LYS 48 HB2 0.00 0.04 0.10 -0.04 1.87 1.98 1xyiA1 LYS 48 HB3 0.01 -0.08 0.12 -0.04 1.79 1.80 1xyiA1 LYS 48 HG2 0.01 -0.05 -0.12 -0.04 1.46 1.26 1xyiA1 LYS 48 HG3 0.01 0.06 -0.10 -0.04 1.46 1.38 1xyiA1 LYS 48 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 1xyiA1 LYS 48 HD3 0.00 0.01 0.02 -0.04 1.68 1.68 1xyiA1 LYS 48 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 1xyiA1 LYS 48 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 1xyiA1 ASP 49 H 0.01 0.20 -0.55 -0.55 8.40 7.51 1xyiA1 ASP 49 HA 0.01 0.22 0.88 -0.75 4.63 4.99 1xyiA1 ASP 49 HB2 0.03 -0.06 0.06 -0.04 2.71 2.70 1xyiA1 ASP 49 HB3 0.02 0.02 0.15 -0.04 2.70 2.85 1xyiA1 ALA 50 H 0.00 0.29 -0.15 -0.55 8.40 8.00 1xyiA1 ALA 50 HA -0.00 0.06 0.56 -0.75 4.34 4.20 1xyiA1 ALA 50 HB3 -0.01 0.01 0.04 -0.04 1.41 1.40 1xyiA1 PRO 51 HA -0.02 0.16 0.51 -0.51 4.44 4.59 1xyiA1 PRO 51 HB2 -0.03 -0.12 0.05 -0.04 2.28 2.13 1xyiA1 PRO 51 HB3 -0.02 0.14 0.14 -0.04 2.02 2.24 1xyiA1 PRO 51 HG2 -0.07 -0.20 0.04 -0.04 2.03 1.75 1xyiA1 PRO 51 HG3 -0.06 0.14 0.05 -0.04 2.03 2.13 1xyiA1 PRO 51 HD2 -0.05 0.05 0.23 -0.04 3.68 3.86 1xyiA1 PRO 51 HD3 -0.02 0.26 0.28 -0.04 3.65 4.13 1xyiA1 LYS 52 H -0.02 0.19 0.17 -0.55 8.42 8.21 1xyiA1 LYS 52 HA -0.02 0.12 0.29 -0.75 4.32 3.96 1xyiA1 LYS 52 HB2 -0.01 0.07 0.14 -0.04 1.87 2.03 1xyiA1 LYS 52 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.81 1xyiA1 LYS 52 HG2 -0.01 -0.01 -0.12 -0.04 1.46 1.27 1xyiA1 LYS 52 HG3 -0.01 0.01 0.05 -0.04 1.46 1.47 1xyiA1 LYS 52 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 1xyiA1 LYS 52 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 1xyiA1 LYS 52 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1xyiA1 LYS 52 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 1xyiA1 GLU 53 H -0.03 0.09 -0.17 -0.55 8.60 7.95 1xyiA1 GLU 53 HA -0.03 0.10 0.42 -0.75 4.29 4.03 1xyiA1 GLU 53 HB2 -0.05 -0.03 0.02 -0.04 2.09 1.99 1xyiA1 GLU 53 HB3 -0.04 0.06 0.00 -0.04 1.99 1.97 1xyiA1 GLU 53 HG2 -0.03 0.05 0.02 -0.04 2.34 2.35 1xyiA1 GLU 53 HG3 -0.02 0.04 0.02 -0.04 2.34 2.34 1xyiA1 LEU 54 H -0.06 0.21 -0.34 -0.55 8.37 7.63 1xyiA1 LEU 54 HA -0.10 0.08 0.40 -0.75 4.35 3.98 1xyiA1 LEU 54 HB2 -0.16 -0.05 0.03 -0.04 1.64 1.42 1xyiA1 LEU 54 HB3 -0.08 0.13 0.05 -0.04 1.64 1.70 1xyiA1 LEU 54 HG -0.08 -0.01 -0.22 -0.04 1.64 1.28 1xyiA1 LEU 54 HD13 -0.30 0.00 -0.08 -0.04 0.93 0.51 1xyiA1 LEU 54 HD23 -0.13 0.01 -0.10 -0.04 0.89 0.62 1xyiA1 LEU 55 H -0.03 0.45 -0.13 -0.55 8.37 8.11 1xyiA1 LEU 55 HA -0.01 0.03 0.44 -0.75 4.35 4.05 1xyiA1 LEU 55 HB2 -0.01 0.05 0.05 -0.04 1.64 1.68 1xyiA1 LEU 55 HB3 -0.01 -0.03 0.00 -0.04 1.64 1.57 1xyiA1 LEU 55 HG -0.02 0.06 -0.13 -0.04 1.64 1.51 1xyiA1 LEU 55 HD13 -0.01 0.03 -0.07 -0.04 0.93 0.84 1xyiA1 LEU 55 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1xyiA1 ASP 56 H -0.02 0.59 -0.24 -0.55 8.40 8.18 1xyiA1 ASP 56 HA -0.00 0.03 0.46 -0.75 4.63 4.36 1xyiA1 ASP 56 HB2 -0.02 0.09 0.14 -0.04 2.71 2.88 1xyiA1 ASP 56 HB3 -0.01 -0.02 0.01 -0.04 2.70 2.64 1xyiA1 MET 57 H -0.02 0.43 -0.21 -0.55 8.47 8.11 1xyiA1 MET 57 HA -0.00 0.02 0.42 -0.75 4.52 4.21 1xyiA1 MET 57 HB2 -0.04 0.14 0.17 -0.04 2.15 2.39 1xyiA1 MET 57 HB3 -0.01 -0.03 -0.05 -0.04 2.03 1.90 1xyiA1 MET 57 HG2 -0.02 -0.02 0.01 -0.04 2.63 2.57 1xyiA1 MET 57 HG3 -0.03 0.16 0.08 -0.04 2.56 2.73 1xyiA1 MET 57 HE3 -0.02 0.03 -0.09 -0.04 2.10 1.98 1xyiA1 LEU 58 H -0.00 0.47 -0.25 -0.55 8.37 8.04 1xyiA1 LEU 58 HA 0.04 0.05 0.35 -0.75 4.35 4.04 1xyiA1 LEU 58 HB2 0.01 -0.01 -0.00 -0.04 1.64 1.60 1xyiA1 LEU 58 HB3 0.01 0.11 0.13 -0.04 1.64 1.85 1xyiA1 LEU 58 HG 0.03 0.01 -0.35 -0.04 1.64 1.30 1xyiA1 LEU 58 HD13 0.07 0.01 -0.20 -0.04 0.93 0.77 1xyiA1 LEU 58 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 1xyiA1 ALA 59 H 0.01 0.58 -0.11 -0.55 8.40 8.33 1xyiA1 ALA 59 HA 0.02 0.00 0.44 -0.75 4.34 4.05 1xyiA1 ALA 59 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 1xyiA1 ARG 60 H 0.01 0.48 -0.25 -0.55 8.46 8.15 1xyiA1 ARG 60 HA 0.01 0.00 0.42 -0.75 4.34 4.03 1xyiA1 ARG 60 HB2 0.02 0.14 0.16 -0.04 1.90 2.17 1xyiA1 ARG 60 HB3 0.02 -0.04 0.02 -0.04 1.80 1.75 1xyiA1 ARG 60 HG2 0.01 -0.05 0.03 -0.04 1.67 1.61 1xyiA1 ARG 60 HG3 0.01 0.15 0.06 -0.04 1.67 1.85 1xyiA1 ARG 60 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 1xyiA1 ARG 60 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.12 1xyiA1 ALA 61 H 0.04 0.45 -0.19 -0.55 8.40 8.15 1xyiA1 ALA 61 HA 0.04 0.03 0.56 -0.75 4.34 4.22 1xyiA1 ALA 61 HB3 0.08 0.00 0.18 -0.04 1.41 1.64 1xyiA1 GLU 62 H 0.04 0.48 -0.10 -0.55 8.60 8.48 1xyiA1 GLU 62 HA 0.04 0.05 0.48 -0.75 4.29 4.11 1xyiA1 GLU 62 HB2 0.03 0.05 0.14 -0.04 2.09 2.27 1xyiA1 GLU 62 HB3 0.03 -0.07 0.08 -0.04 1.99 1.99 1xyiA1 GLU 62 HG2 0.07 -0.03 0.04 -0.04 2.34 2.37 1xyiA1 GLU 62 HG3 0.06 0.20 0.05 -0.04 2.34 2.61 1xyiA1 ARG 63 H 0.02 0.29 -0.48 -0.55 8.46 7.74 1xyiA1 ARG 63 HA 0.01 -0.01 0.49 -0.75 4.34 4.08 1xyiA1 ARG 63 HB2 0.01 0.02 0.10 -0.04 1.90 1.99 1xyiA1 ARG 63 HB3 0.01 0.16 0.10 -0.04 1.80 2.04 1xyiA1 ARG 63 HG2 0.01 -0.06 0.02 -0.04 1.67 1.60 1xyiA1 ARG 63 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 1xyiA1 ARG 63 HD2 0.01 0.02 0.08 -0.04 3.22 3.29 1xyiA1 ARG 63 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 1xyiA1 GLU 64 H 0.02 0.36 -0.33 -0.55 8.60 8.10 1xyiA1 GLU 64 HA 0.01 0.15 0.97 -0.75 4.29 4.67 1xyiA1 GLU 64 HB2 0.01 0.11 0.08 -0.04 2.09 2.25 1xyiA1 GLU 64 HB3 0.01 -0.12 0.13 -0.04 1.99 1.97 1xyiA1 GLU 64 HG2 0.02 0.12 0.12 -0.04 2.34 2.55 1xyiA1 GLU 64 HG3 0.02 0.08 0.17 -0.04 2.34 2.57 1xyiA1 LYS 65 H 0.01 0.02 0.16 -0.55 8.42 8.05 1xyiA1 LYS 65 HA 0.00 0.04 0.44 -0.75 4.32 4.05 1xyiA1 LYS 65 HB2 -0.00 -0.05 0.10 -0.04 1.87 1.88 1xyiA1 LYS 65 HB3 0.00 -0.02 0.14 -0.04 1.79 1.87 1xyiA1 LYS 65 HG2 0.00 -0.07 0.11 -0.04 1.46 1.46 1xyiA1 LYS 65 HG3 -0.00 0.13 -0.20 -0.04 1.46 1.35 1xyiA1 LYS 65 HD2 -0.00 0.03 -0.02 -0.04 1.69 1.65 1xyiA1 LYS 65 HD3 -0.00 -0.04 0.03 -0.04 1.68 1.63 1xyiA1 LYS 65 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1xyiA1 LYS 65 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 1xyiA1 LYS 66 H -0.01 0.02 0.08 -0.55 8.42 7.96 1xyiA1 LYS 66 HA -0.02 0.26 0.66 -0.75 4.32 4.47 1xyiA1 LYS 66 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.89 1xyiA1 LYS 66 HB3 -0.03 -0.01 0.07 -0.04 1.79 1.79 1xyiA1 LYS 66 HG2 -0.00 0.15 -0.12 -0.04 1.46 1.44 1xyiA1 LYS 66 HG3 -0.00 0.04 -0.05 -0.04 1.46 1.41 1xyiA1 LYS 66 HD2 0.01 0.04 0.00 -0.04 1.69 1.70 1xyiA1 LYS 66 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60 1xyiA1 LYS 66 HE2 -0.04 -0.04 0.02 -0.04 2.99 2.89 1xyiA1 LYS 66 HE3 -0.03 0.04 0.00 -0.04 2.99 2.97