============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 12 1.000 -0.921 -26.434 -8.609 -99.200 -91.000 TRP 13 1.040 -1.784 -27.632 -0.522 -99.200 -91.000 TRP6 13 1.020 -0.405 -25.777 -1.007 -99.200 -91.000 TYR 33 0.840 7.413 -7.775 -2.013 -99.200 -91.000 TRP 35 1.040 8.987 -4.378 4.002 -99.200 -91.000 TRP6 35 1.020 8.809 -3.650 1.781 -99.200 -91.000 PHE 39 1.000 8.162 -7.976 10.840 -99.200 -91.000 PHE 40 1.000 10.674 -14.143 8.869 -99.200 -91.000 HIS 42 0.900 14.338 -12.629 15.594 -99.200 -91.000 PHE 43 1.000 14.063 -17.776 10.922 -99.200 -91.000 HIS 61 0.900 8.780 -19.072 10.076 -99.200 -91.000 PHE 69 1.000 -1.159 -20.577 2.300 -99.200 -91.000 HIS 75 0.900 -10.053 -28.127 9.603 -99.200 -91.000 PHE 83 1.000 -4.335 -20.595 8.606 -99.200 -91.000 HIS 90 0.900 2.129 -14.669 11.944 -99.200 -91.000 HIS 95 0.900 3.744 -5.485 18.401 -99.200 -91.000 PHE 101 1.000 -0.379 -11.082 8.406 -99.200 -91.000 HIS 115 0.900 9.186 -25.521 -7.496 -99.200 -91.000 HIS 116 0.900 3.498 -27.014 -9.073 -99.200 -91.000 PHE 120 1.000 -0.528 -21.152 -10.169 -99.200 -91.000 PHE 128 1.000 -3.824 -23.128 -5.223 -99.200 -91.000 HIS 141 0.900 -11.217 -12.542 11.821 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ri4B1 LEU 3 HA -0.02 -0.06 0.21 -0.75 4.35 3.72 2ri4B1 LEU 3 HB2 -0.04 -0.11 -0.06 -0.04 1.64 1.39 2ri4B1 LEU 3 HB3 -0.04 0.03 0.04 -0.04 1.64 1.63 2ri4B1 LEU 3 HG -0.04 0.07 0.01 -0.04 1.64 1.64 2ri4B1 LEU 3 HD13 -0.07 -0.02 -0.19 -0.04 0.93 0.60 2ri4B1 LEU 3 HD23 -0.06 0.01 -0.03 -0.04 0.89 0.77 2ri4B1 THR 4 H -0.02 0.12 0.11 -0.55 8.28 7.94 2ri4B1 THR 4 HA -0.01 0.23 0.66 -0.75 4.39 4.51 2ri4B1 THR 4 HB -0.01 -0.06 -0.01 -0.04 4.32 4.19 2ri4B1 THR 4 HG23 -0.01 0.03 -0.01 -0.04 1.22 1.19 2ri4B1 ALA 5 H -0.01 0.27 0.20 -0.55 8.40 8.31 2ri4B1 ALA 5 HA -0.01 0.00 0.30 -0.75 4.34 3.87 2ri4B1 ALA 5 HB3 -0.01 0.05 0.08 -0.04 1.41 1.49 2ri4B1 GLU 6 H -0.01 0.07 -0.25 -0.55 8.60 7.86 2ri4B1 GLU 6 HA -0.01 0.07 0.50 -0.75 4.29 4.09 2ri4B1 GLU 6 HB2 -0.01 -0.05 0.07 -0.04 2.09 2.06 2ri4B1 GLU 6 HB3 -0.01 0.03 -0.04 -0.04 1.99 1.93 2ri4B1 GLU 6 HG2 -0.01 0.01 0.03 -0.04 2.34 2.33 2ri4B1 GLU 6 HG3 -0.01 0.02 0.07 -0.04 2.34 2.39 2ri4B1 GLU 7 H -0.03 0.76 -0.13 -0.55 8.60 8.66 2ri4B1 GLU 7 HA -0.04 0.16 0.89 -0.75 4.29 4.55 2ri4B1 GLU 7 HB2 -0.08 -0.01 0.00 -0.04 2.09 1.96 2ri4B1 GLU 7 HB3 -0.05 0.04 0.01 -0.04 1.99 1.95 2ri4B1 GLU 7 HG2 -0.03 0.43 0.08 -0.04 2.34 2.77 2ri4B1 GLU 7 HG3 -0.05 0.03 -0.14 -0.04 2.34 2.14 2ri4B1 LYS 8 H -0.03 0.09 -0.27 -0.55 8.42 7.65 2ri4B1 LYS 8 HA -0.06 0.10 0.41 -0.75 4.32 4.02 2ri4B1 LYS 8 HB2 -0.02 0.01 0.04 -0.04 1.87 1.86 2ri4B1 LYS 8 HB3 -0.03 0.09 0.14 -0.04 1.79 1.95 2ri4B1 LYS 8 HG2 -0.04 0.07 -0.07 -0.04 1.46 1.38 2ri4B1 LYS 8 HG3 -0.03 -0.15 -0.28 -0.04 1.46 0.96 2ri4B1 LYS 8 HD2 -0.01 -0.11 0.05 -0.04 1.69 1.57 2ri4B1 LYS 8 HD3 -0.02 0.03 0.03 -0.04 1.68 1.68 2ri4B1 LYS 8 HE2 -0.02 0.12 0.02 -0.04 2.99 3.06 2ri4B1 LYS 8 HE3 -0.02 0.02 0.12 -0.04 2.99 3.08 2ri4B1 ALA 9 H -0.01 0.14 -0.95 -0.55 8.40 7.03 2ri4B1 ALA 9 HA 0.02 0.06 0.85 -0.75 4.34 4.52 2ri4B1 ALA 9 HB3 0.01 0.06 -0.00 -0.04 1.41 1.43 2ri4B1 ALA 10 H -0.01 0.33 -0.01 -0.55 8.40 8.16 2ri4B1 ALA 10 HA 0.05 0.16 0.51 -0.75 4.34 4.31 2ri4B1 ALA 10 HB3 0.00 0.05 0.19 -0.04 1.41 1.61 2ri4B1 VAL 11 H -0.01 0.10 0.07 -0.55 8.24 7.85 2ri4B1 VAL 11 HA -0.03 0.15 0.69 -0.75 4.13 4.19 2ri4B1 VAL 11 HB -0.21 0.16 0.10 -0.04 2.12 2.14 2ri4B1 VAL 11 HG13 -0.11 0.00 -0.12 -0.04 0.97 0.71 2ri4B1 VAL 11 HG23 -0.85 -0.00 -0.00 -0.04 0.95 0.05 2ri4B1 THR 12 H 0.06 0.06 -0.06 -0.55 8.28 7.79 2ri4B1 THR 12 HA 0.23 0.13 0.55 -0.75 4.39 4.55 2ri4B1 THR 12 HB 0.06 -0.06 0.24 -0.04 4.32 4.52 2ri4B1 THR 12 HG23 0.09 0.01 -0.11 -0.04 1.22 1.17 2ri4B1 GLY 13 H 0.12 0.02 -0.38 -0.55 8.43 7.65 2ri4B1 GLY 13 HA2 0.10 0.09 0.28 -0.51 4.01 3.97 2ri4B1 GLY 13 HA3 0.12 0.10 0.11 -0.51 4.01 3.83 2ri4B1 PHE 14 H 0.37 0.12 -0.59 -0.55 8.34 7.69 2ri4B1 PHE 14 HA 0.09 0.12 0.55 -0.75 4.62 4.62 2ri4B1 PHE 14 HB2 0.26 0.05 0.08 -0.04 3.15 3.50 2ri4B1 PHE 14 HB3 0.54 0.07 0.08 -0.04 3.06 3.71 2ri4B1 PHE 14 HD2 0.09 0.02 -0.09 -0.04 7.28 7.26 2ri4B1 PHE 14 HE2 -0.23 -0.01 -0.12 -0.04 7.38 6.98 2ri4B1 PHE 14 HZ -0.53 0.04 -0.12 -0.04 7.32 6.68 2ri4B1 TRP 15 H 0.56 0.36 -0.23 -0.55 7.97 8.11 2ri4B1 TRP 15 HA 0.02 -0.01 0.20 -0.75 4.62 4.07 2ri4B1 TRP 15 HB2 0.33 0.16 0.19 -0.04 3.23 3.87 2ri4B1 TRP 15 HB3 0.12 0.02 0.15 -0.04 3.23 3.48 2ri4B1 TRP 15 HD1 0.08 -0.01 -0.06 -0.04 7.22 7.19 2ri4B1 TRP 15 HE1 0.11 -0.06 -0.01 -0.04 10.20 10.20 2ri4B1 TRP 15 HE3 0.17 -0.02 -0.03 -0.04 7.59 7.67 2ri4B1 TRP 15 HZ2 0.11 0.11 -0.13 -0.04 7.44 7.49 2ri4B1 TRP 15 HZ3 -0.19 -0.01 -0.05 -0.04 7.13 6.85 2ri4B1 TRP 15 HH2 -0.19 -0.02 -0.06 -0.04 7.19 6.89 2ri4B1 GLY 16 H 0.15 0.60 -0.19 -0.55 8.43 8.44 2ri4B1 GLY 16 HA2 -0.08 -0.01 0.49 -0.51 4.01 3.91 2ri4B1 GLY 16 HA3 -0.01 0.02 0.24 -0.51 4.01 3.75 2ri4B1 LYS 17 H -0.21 0.55 -0.43 -0.55 8.42 7.78 2ri4B1 LYS 17 HA -0.15 0.07 0.53 -0.75 4.32 4.02 2ri4B1 LYS 17 HB2 -0.19 0.12 0.15 -0.04 1.87 1.90 2ri4B1 LYS 17 HB3 -0.35 -0.05 0.03 -0.04 1.79 1.38 2ri4B1 LYS 17 HG2 -0.04 -0.05 0.06 -0.04 1.46 1.39 2ri4B1 LYS 17 HG3 -0.06 -0.01 0.02 -0.04 1.46 1.37 2ri4B1 LYS 17 HD2 0.00 -0.05 -0.00 -0.04 1.69 1.60 2ri4B1 LYS 17 HD3 -0.01 0.11 0.02 -0.04 1.68 1.77 2ri4B1 LYS 17 HE2 0.04 -0.03 0.01 -0.04 2.99 2.97 2ri4B1 LYS 17 HE3 0.05 -0.04 0.00 -0.04 2.99 2.97 2ri4B1 VAL 18 H -0.49 0.34 -0.35 -0.55 8.24 7.20 2ri4B1 VAL 18 HA -0.21 0.02 0.38 -0.75 4.13 3.57 2ri4B1 VAL 18 HB -0.96 0.25 0.12 -0.04 2.12 1.48 2ri4B1 VAL 18 HG13 -0.68 -0.06 -0.25 -0.04 0.97 -0.06 2ri4B1 VAL 18 HG23 -0.60 0.02 -0.10 -0.04 0.95 0.23 2ri4B1 LYS 19 H -0.26 0.15 0.10 -0.55 8.42 7.86 2ri4B1 LYS 19 HA -0.21 0.15 0.59 -0.75 4.32 4.10 2ri4B1 LYS 19 HB2 -0.31 0.09 0.18 -0.04 1.87 1.79 2ri4B1 LYS 19 HB3 -0.29 -0.16 0.21 -0.04 1.79 1.51 2ri4B1 LYS 19 HG2 -0.12 -0.06 0.04 -0.04 1.46 1.27 2ri4B1 LYS 19 HG3 -0.13 0.04 0.04 -0.04 1.46 1.37 2ri4B1 LYS 19 HD2 -0.07 -0.00 0.03 -0.04 1.69 1.61 2ri4B1 LYS 19 HD3 -0.07 0.01 0.01 -0.04 1.68 1.59 2ri4B1 LYS 19 HE2 -0.09 0.08 -0.03 -0.04 2.99 2.92 2ri4B1 LYS 19 HE3 -0.15 -0.11 0.05 -0.04 2.99 2.74 2ri4B1 VAL 20 H -0.27 0.44 0.11 -0.55 8.24 7.98 2ri4B1 VAL 20 HA -0.28 0.02 0.02 -0.75 4.13 3.13 2ri4B1 VAL 20 HB -0.20 0.01 0.12 -0.04 2.12 2.01 2ri4B1 VAL 20 HG13 -0.04 -0.00 -0.22 -0.04 0.97 0.67 2ri4B1 VAL 20 HG23 -0.55 0.06 -0.04 -0.04 0.95 0.38 2ri4B1 ASP 21 H -0.11 0.13 -0.02 -0.55 8.40 7.85 2ri4B1 ASP 21 HA -0.04 0.06 0.53 -0.75 4.63 4.43 2ri4B1 ASP 21 HB2 -0.05 0.05 0.02 -0.04 2.71 2.69 2ri4B1 ASP 21 HB3 -0.04 0.04 0.11 -0.04 2.70 2.77 2ri4B1 GLU 22 H -0.12 0.16 -0.15 -0.55 8.60 7.95 2ri4B1 GLU 22 HA -0.05 0.09 0.40 -0.75 4.29 3.97 2ri4B1 GLU 22 HB2 -0.04 0.02 0.07 -0.04 2.09 2.10 2ri4B1 GLU 22 HB3 -0.07 -0.03 0.06 -0.04 1.99 1.91 2ri4B1 GLU 22 HG2 -0.27 0.10 -0.12 -0.04 2.34 2.01 2ri4B1 GLU 22 HG3 -0.05 -0.02 -0.14 -0.04 2.34 2.09 2ri4B1 VAL 23 H -0.19 0.61 -0.08 -0.55 8.24 8.03 2ri4B1 VAL 23 HA -0.19 0.03 0.40 -0.75 4.13 3.62 2ri4B1 VAL 23 HB -0.20 0.05 -0.10 -0.04 2.12 1.82 2ri4B1 VAL 23 HG13 -0.12 -0.00 -0.11 -0.04 0.97 0.70 2ri4B1 VAL 23 HG23 -0.38 0.11 -0.07 -0.04 0.95 0.57 2ri4B1 GLY 24 H -0.06 0.44 -0.24 -0.55 8.43 8.02 2ri4B1 GLY 24 HA2 0.00 0.04 0.38 -0.51 4.01 3.93 2ri4B1 GLY 24 HA3 0.01 0.19 0.05 -0.51 4.01 3.76 2ri4B1 ALA 25 H -0.02 0.31 -0.15 -0.55 8.40 7.99 2ri4B1 ALA 25 HA 0.02 0.12 0.41 -0.75 4.34 4.14 2ri4B1 ALA 25 HB3 -0.01 0.04 0.12 -0.04 1.41 1.53 2ri4B1 GLU 26 H -0.02 0.62 -0.18 -0.55 8.60 8.47 2ri4B1 GLU 26 HA -0.01 0.01 0.29 -0.75 4.29 3.83 2ri4B1 GLU 26 HB2 0.01 0.05 0.10 -0.04 2.09 2.21 2ri4B1 GLU 26 HB3 0.00 0.05 0.09 -0.04 1.99 2.10 2ri4B1 GLU 26 HG2 -0.01 -0.08 -0.04 -0.04 2.34 2.17 2ri4B1 GLU 26 HG3 0.01 -0.01 0.01 -0.04 2.34 2.30 2ri4B1 ALA 27 H -0.02 0.69 -0.06 -0.55 8.40 8.47 2ri4B1 ALA 27 HA -0.01 -0.01 0.42 -0.75 4.34 3.98 2ri4B1 ALA 27 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 2ri4B1 LEU 28 H 0.00 0.73 -0.19 -0.55 8.37 8.37 2ri4B1 LEU 28 HA -0.02 -0.06 0.19 -0.75 4.35 3.72 2ri4B1 LEU 28 HB2 0.03 0.17 0.13 -0.04 1.64 1.93 2ri4B1 LEU 28 HB3 -0.02 0.08 0.00 -0.04 1.64 1.66 2ri4B1 LEU 28 HG 0.10 -0.01 -0.06 -0.04 1.64 1.63 2ri4B1 LEU 28 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.82 2ri4B1 LEU 28 HD23 -0.21 -0.02 0.03 -0.04 0.89 0.64 2ri4B1 GLY 29 H -0.03 0.41 -0.38 -0.55 8.43 7.89 2ri4B1 GLY 29 HA2 -0.06 0.02 0.46 -0.51 4.01 3.91 2ri4B1 GLY 29 HA3 -0.04 0.04 0.21 -0.51 4.01 3.71 2ri4B1 ARG 30 H -0.03 0.63 -0.00 -0.55 8.46 8.50 2ri4B1 ARG 30 HA -0.07 -0.01 0.40 -0.75 4.34 3.90 2ri4B1 ARG 30 HB2 -0.02 0.12 0.19 -0.04 1.90 2.16 2ri4B1 ARG 30 HB3 -0.05 -0.06 0.04 -0.04 1.80 1.68 2ri4B1 ARG 30 HG2 -0.05 -0.06 0.03 -0.04 1.67 1.55 2ri4B1 ARG 30 HG3 -0.03 0.09 0.07 -0.04 1.67 1.76 2ri4B1 ARG 30 HD2 -0.02 0.04 -0.08 -0.04 3.22 3.12 2ri4B1 ARG 30 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.11 2ri4B1 LEU 31 H -0.01 0.59 -0.06 -0.55 8.37 8.34 2ri4B1 LEU 31 HA 0.11 -0.03 0.34 -0.75 4.35 4.02 2ri4B1 LEU 31 HB2 0.04 0.06 0.06 -0.04 1.64 1.76 2ri4B1 LEU 31 HB3 -0.02 0.07 0.07 -0.04 1.64 1.71 2ri4B1 LEU 31 HG 0.04 -0.02 -0.19 -0.04 1.64 1.42 2ri4B1 LEU 31 HD13 0.10 -0.01 -0.14 -0.04 0.93 0.85 2ri4B1 LEU 31 HD23 0.09 0.01 -0.04 -0.04 0.89 0.90 2ri4B1 LEU 32 H -0.09 0.41 -0.18 -0.55 8.37 7.95 2ri4B1 LEU 32 HA -0.09 -0.11 0.06 -0.75 4.35 3.46 2ri4B1 LEU 32 HB2 -0.11 0.14 0.09 -0.04 1.64 1.72 2ri4B1 LEU 32 HB3 -0.08 -0.04 -0.03 -0.04 1.64 1.45 2ri4B1 LEU 32 HG -0.30 0.02 -0.01 -0.04 1.64 1.30 2ri4B1 LEU 32 HD13 0.06 -0.04 -0.21 -0.04 0.93 0.70 2ri4B1 LEU 32 HD23 -0.43 0.04 -0.04 -0.04 0.89 0.42 2ri4B1 VAL 33 H -0.10 0.36 -0.76 -0.55 8.24 7.19 2ri4B1 VAL 33 HA -0.10 0.03 0.57 -0.75 4.13 3.87 2ri4B1 VAL 33 HB -0.08 0.24 0.07 -0.04 2.12 2.31 2ri4B1 VAL 33 HG13 -0.10 -0.03 -0.01 -0.04 0.97 0.79 2ri4B1 VAL 33 HG23 -0.06 -0.05 -0.03 -0.04 0.95 0.77 2ri4B1 VAL 34 H -0.22 1.17 0.31 -0.55 8.24 8.95 2ri4B1 VAL 34 HA -0.34 -0.04 0.37 -0.75 4.13 3.38 2ri4B1 VAL 34 HB -0.61 -0.00 0.03 -0.04 2.12 1.49 2ri4B1 VAL 34 HG13 -0.76 -0.03 -0.01 -0.04 0.97 0.13 2ri4B1 VAL 34 HG23 -0.18 0.02 0.05 -0.04 0.95 0.80 2ri4B1 TYR 35 H -0.34 0.84 -0.19 -0.55 8.29 8.05 2ri4B1 TYR 35 HA -0.82 0.17 0.88 -0.75 4.56 4.04 2ri4B1 TYR 35 HB2 -0.55 -0.01 0.08 -0.04 3.06 2.53 2ri4B1 TYR 35 HB3 -1.48 -0.09 0.09 -0.04 2.98 1.46 2ri4B1 TYR 35 HD2 -0.16 0.01 -0.03 -0.04 7.15 6.92 2ri4B1 TYR 35 HE2 0.02 -0.00 -0.04 -0.04 6.85 6.79 2ri4B1 PRO 36 HA -0.15 0.41 0.16 -0.51 4.44 4.35 2ri4B1 PRO 36 HB2 0.06 -0.06 -0.02 -0.04 2.28 2.22 2ri4B1 PRO 36 HB3 -0.03 0.02 0.12 -0.04 2.02 2.09 2ri4B1 PRO 36 HG2 -0.01 -0.05 0.06 -0.04 2.03 1.99 2ri4B1 PRO 36 HG3 -0.10 0.27 0.09 -0.04 2.03 2.25 2ri4B1 PRO 36 HD2 -0.14 -0.01 0.09 -0.04 3.68 3.59 2ri4B1 PRO 36 HD3 -0.30 0.47 -0.42 -0.04 3.65 3.37 2ri4B1 TRP 37 H -0.52 0.11 -0.55 -0.55 7.97 6.46 2ri4B1 TRP 37 HA 0.00 0.11 0.57 -0.75 4.62 4.55 2ri4B1 TRP 37 HB2 -0.00 -0.01 0.07 -0.04 3.23 3.25 2ri4B1 TRP 37 HB3 0.02 0.01 0.05 -0.04 3.23 3.28 2ri4B1 TRP 37 HD1 0.12 -0.02 -0.28 -0.04 7.22 7.00 2ri4B1 TRP 37 HE1 0.05 -0.05 -0.03 -0.04 10.20 10.13 2ri4B1 TRP 37 HE3 0.06 -0.00 -0.05 -0.04 7.59 7.56 2ri4B1 TRP 37 HZ2 -0.05 -0.03 -0.03 -0.04 7.44 7.29 2ri4B1 TRP 37 HZ3 0.11 0.04 0.01 -0.04 7.13 7.24 2ri4B1 TRP 37 HH2 0.17 0.01 0.00 -0.04 7.19 7.33 2ri4B1 THR 38 H -0.51 0.80 0.11 -0.55 8.28 8.13 2ri4B1 THR 38 HA 0.41 0.03 0.30 -0.75 4.39 4.38 2ri4B1 THR 38 HB 0.28 -0.03 0.03 -0.04 4.32 4.56 2ri4B1 THR 38 HG23 -0.16 0.02 0.03 -0.04 1.22 1.07 2ri4B1 GLN 39 H -0.00 0.24 -0.75 -0.55 8.47 7.41 2ri4B1 GLN 39 HA 0.10 -0.00 0.32 -0.75 4.36 4.02 2ri4B1 GLN 39 HB2 0.00 0.53 0.14 -0.04 2.15 2.78 2ri4B1 GLN 39 HB3 0.01 -0.05 -0.02 -0.04 2.02 1.91 2ri4B1 GLN 39 HG2 0.01 -0.08 0.00 -0.04 2.40 2.29 2ri4B1 GLN 39 HG3 -0.00 -0.09 0.03 -0.04 2.39 2.29 2ri4B1 GLN 39 HE21 -0.05 -0.06 0.07 -0.04 6.97 6.89 2ri4B1 GLN 39 HE22 -0.06 0.05 0.05 -0.04 7.69 7.69 2ri4B1 ARG 40 H -0.05 0.47 -0.20 -0.55 8.46 8.12 2ri4B1 ARG 40 HA -0.14 -0.00 0.32 -0.75 4.34 3.76 2ri4B1 ARG 40 HB2 -0.15 -0.03 0.15 -0.04 1.90 1.83 2ri4B1 ARG 40 HB3 -0.10 0.02 0.13 -0.04 1.80 1.81 2ri4B1 ARG 40 HG2 -0.37 0.09 0.03 -0.04 1.67 1.39 2ri4B1 ARG 40 HG3 -0.53 0.02 -0.17 -0.04 1.67 0.96 2ri4B1 ARG 40 HD2 -0.10 -0.02 0.04 -0.04 3.22 3.10 2ri4B1 ARG 40 HD3 -0.17 -0.00 0.01 -0.04 3.22 3.02 2ri4B1 PHE 41 H -0.11 0.48 -0.29 -0.55 8.34 7.86 2ri4B1 PHE 41 HA -0.20 0.17 0.86 -0.75 4.62 4.69 2ri4B1 PHE 41 HB2 -0.52 0.07 0.04 -0.04 3.15 2.70 2ri4B1 PHE 41 HB3 -0.47 -0.02 0.10 -0.04 3.06 2.63 2ri4B1 PHE 41 HD2 0.01 0.09 0.10 -0.04 7.28 7.44 2ri4B1 PHE 41 HE2 0.11 0.04 0.02 -0.04 7.38 7.51 2ri4B1 PHE 41 HZ 0.06 -0.05 0.02 -0.04 7.32 7.30 2ri4B1 PHE 42 H 0.05 0.55 -0.06 -0.55 8.34 8.33 2ri4B1 PHE 42 HA -0.44 0.15 0.86 -0.75 4.62 4.43 2ri4B1 PHE 42 HB2 -0.22 0.10 0.07 -0.04 3.15 3.05 2ri4B1 PHE 42 HB3 -0.77 -0.10 0.15 -0.04 3.06 2.29 2ri4B1 PHE 42 HD2 -0.85 0.08 -0.05 -0.04 7.28 6.41 2ri4B1 PHE 42 HE2 -0.30 -0.02 -0.07 -0.04 7.38 6.95 2ri4B1 PHE 42 HZ 0.05 -0.01 -0.08 -0.04 7.32 7.24 2ri4B1 GLU 43 H -0.31 0.23 -0.25 -0.55 8.60 7.73 2ri4B1 GLU 43 HA -0.03 0.10 0.49 -0.75 4.29 4.10 2ri4B1 GLU 43 HB2 -0.09 -0.01 0.02 -0.04 2.09 1.97 2ri4B1 GLU 43 HB3 -0.24 0.15 0.08 -0.04 1.99 1.94 2ri4B1 GLU 43 HG2 -0.06 -0.01 -0.31 -0.04 2.34 1.92 2ri4B1 GLU 43 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.26 2ri4B1 HIS 44 H -0.77 0.15 -0.35 -0.55 8.41 6.89 2ri4B1 HIS 44 HA 0.10 0.16 0.69 -0.75 4.63 4.82 2ri4B1 HIS 44 HB2 0.12 0.01 0.06 -0.04 3.26 3.41 2ri4B1 HIS 44 HB3 0.07 0.02 0.06 -0.04 3.20 3.31 2ri4B1 HIS 44 HD2 0.02 -0.00 -0.02 -0.04 6.97 6.92 2ri4B1 HIS 44 HE1 -0.12 0.21 0.09 -0.04 7.75 7.89 2ri4B1 PHE 45 H 0.30 0.42 -0.50 -0.55 8.34 8.01 2ri4B1 PHE 45 HA 0.11 0.06 0.62 -0.75 4.62 4.66 2ri4B1 PHE 45 HB2 0.13 0.48 0.09 -0.04 3.15 3.81 2ri4B1 PHE 45 HB3 0.07 -0.12 -0.03 -0.04 3.06 2.94 2ri4B1 PHE 45 HD2 0.12 -0.02 -0.20 -0.04 7.28 7.13 2ri4B1 PHE 45 HE2 0.11 0.06 -0.19 -0.04 7.38 7.32 2ri4B1 PHE 45 HZ 0.03 -0.01 -0.04 -0.04 7.32 7.26 2ri4B1 GLY 46 H 0.17 0.24 -0.55 -0.55 8.43 7.74 2ri4B1 GLY 46 HA2 0.08 0.05 0.20 -0.51 4.01 3.83 2ri4B1 GLY 46 HA3 0.08 0.05 0.74 -0.51 4.01 4.37 2ri4B1 ASP 47 H 0.05 0.18 0.11 -0.55 8.40 8.19 2ri4B1 ASP 47 HA 0.03 0.06 0.46 -0.75 4.63 4.43 2ri4B1 ASP 47 HB2 0.02 0.02 0.16 -0.04 2.71 2.87 2ri4B1 ASP 47 HB3 0.02 0.07 0.21 -0.04 2.70 2.96 2ri4B1 LEU 48 H 0.03 0.35 0.18 -0.55 8.37 8.38 2ri4B1 LEU 48 HA 0.02 0.15 0.68 -0.75 4.35 4.44 2ri4B1 LEU 48 HB2 0.02 0.03 0.07 -0.04 1.64 1.73 2ri4B1 LEU 48 HB3 0.01 0.01 0.13 -0.04 1.64 1.74 2ri4B1 LEU 48 HG 0.08 0.01 -0.48 -0.04 1.64 1.20 2ri4B1 LEU 48 HD13 0.05 0.05 -0.15 -0.04 0.93 0.83 2ri4B1 LEU 48 HD23 0.05 0.01 -0.11 -0.04 0.89 0.81 2ri4B1 SER 49 H 0.01 0.10 -0.32 -0.55 8.46 7.70 2ri4B1 SER 49 HA 0.00 0.15 0.14 -0.75 4.49 4.03 2ri4B1 SER 49 HB2 0.00 0.04 0.08 -0.04 3.95 4.03 2ri4B1 SER 49 HB3 0.01 0.03 0.06 -0.04 3.93 3.98 2ri4B1 SER 50 H -0.00 0.14 -0.27 -0.55 8.46 7.78 2ri4B1 SER 50 HA -0.01 0.21 0.18 -0.75 4.49 4.11 2ri4B1 SER 50 HB2 -0.01 -0.14 0.21 -0.04 3.95 3.97 2ri4B1 SER 50 HB3 -0.01 0.34 0.36 -0.04 3.93 4.58 2ri4B1 ALA 51 H -0.02 0.21 0.13 -0.55 8.40 8.17 2ri4B1 ALA 51 HA -0.03 0.15 0.13 -0.75 4.34 3.83 2ri4B1 ALA 51 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 2ri4B1 ASP 52 H -0.02 0.09 -0.05 -0.55 8.40 7.87 2ri4B1 ASP 52 HA -0.01 0.12 0.41 -0.75 4.63 4.39 2ri4B1 ASP 52 HB2 -0.01 -0.02 -0.02 -0.04 2.71 2.62 2ri4B1 ASP 52 HB3 -0.01 0.07 -0.02 -0.04 2.70 2.69 2ri4B1 ALA 53 H -0.01 -0.01 -0.46 -0.55 8.40 7.37 2ri4B1 ALA 53 HA 0.00 0.07 0.28 -0.75 4.34 3.93 2ri4B1 ALA 53 HB3 0.00 -0.02 -0.06 -0.04 1.41 1.29 2ri4B1 VAL 54 H -0.01 0.52 -0.10 -0.55 8.24 8.11 2ri4B1 VAL 54 HA 0.01 0.07 0.55 -0.75 4.13 4.01 2ri4B1 VAL 54 HB -0.03 0.04 0.13 -0.04 2.12 2.22 2ri4B1 VAL 54 HG13 -0.04 0.01 -0.05 -0.04 0.97 0.84 2ri4B1 VAL 54 HG23 -0.02 0.03 -0.06 -0.04 0.95 0.86 2ri4B1 MET 55 H -0.02 0.58 0.04 -0.55 8.47 8.53 2ri4B1 MET 55 HA -0.01 -0.02 0.17 -0.75 4.52 3.91 2ri4B1 MET 55 HB2 -0.02 -0.01 0.07 -0.04 2.15 2.16 2ri4B1 MET 55 HB3 -0.01 -0.04 0.03 -0.04 2.03 1.96 2ri4B1 MET 55 HG2 -0.03 0.22 0.04 -0.04 2.63 2.83 2ri4B1 MET 55 HG3 -0.02 -0.06 -0.03 -0.04 2.56 2.41 2ri4B1 MET 55 HE3 -0.02 0.03 0.01 -0.04 2.10 2.09 2ri4B1 ASN 56 H -0.00 0.34 -0.75 -0.55 8.53 7.57 2ri4B1 ASN 56 HA -0.00 0.13 0.89 -0.75 4.76 5.02 2ri4B1 ASN 56 HB2 -0.00 0.11 0.03 -0.04 2.88 2.98 2ri4B1 ASN 56 HB3 -0.01 -0.10 0.14 -0.04 2.79 2.78 2ri4B1 ASN 56 HD21 -0.01 -0.07 -0.06 -0.04 7.03 6.85 2ri4B1 ASN 56 HD22 -0.01 -0.01 -0.06 -0.04 7.74 7.62 2ri4B1 ASN 57 H 0.01 0.78 0.07 -0.55 8.53 8.85 2ri4B1 ASN 57 HA 0.01 0.00 0.82 -0.75 4.76 4.83 2ri4B1 ASN 57 HB2 0.03 0.29 0.25 -0.04 2.88 3.41 2ri4B1 ASN 57 HB3 0.05 0.03 0.33 -0.04 2.79 3.16 2ri4B1 ASN 57 HD21 0.11 0.58 -0.08 -0.04 7.03 7.60 2ri4B1 ASN 57 HD22 0.07 0.14 -0.13 -0.04 7.74 7.78 2ri4B1 ALA 58 H -0.02 0.21 0.22 -0.55 8.40 8.27 2ri4B1 ALA 58 HA -0.02 0.08 0.16 -0.75 4.34 3.80 2ri4B1 ALA 58 HB3 -0.03 0.03 0.12 -0.04 1.41 1.49 2ri4B1 LYS 59 H -0.13 0.00 -0.13 -0.55 8.42 7.60 2ri4B1 LYS 59 HA -0.20 0.05 0.77 -0.75 4.32 4.18 2ri4B1 LYS 59 HB2 -1.82 0.07 0.02 -0.04 1.87 0.11 2ri4B1 LYS 59 HB3 -0.97 -0.00 0.11 -0.04 1.79 0.89 2ri4B1 LYS 59 HG2 -0.47 0.09 0.07 -0.04 1.46 1.11 2ri4B1 LYS 59 HG3 -0.28 -0.02 0.03 -0.04 1.46 1.15 2ri4B1 LYS 59 HD2 -0.16 0.00 0.18 -0.04 1.69 1.67 2ri4B1 LYS 59 HD3 -0.15 0.30 0.13 -0.04 1.68 1.91 2ri4B1 LYS 59 HE2 -0.05 -0.11 0.09 -0.04 2.99 2.88 2ri4B1 LYS 59 HE3 -0.05 0.15 0.07 -0.04 2.99 3.12 2ri4B1 VAL 60 H 0.08 0.22 -0.04 -0.55 8.24 7.95 2ri4B1 VAL 60 HA 0.27 0.01 0.45 -0.75 4.13 4.10 2ri4B1 VAL 60 HB 0.05 0.27 0.08 -0.04 2.12 2.48 2ri4B1 VAL 60 HG13 -0.01 -0.01 -0.22 -0.04 0.97 0.70 2ri4B1 VAL 60 HG23 0.11 -0.03 0.06 -0.04 0.95 1.05 2ri4B1 LYS 61 H 0.02 0.27 -0.52 -0.55 8.42 7.64 2ri4B1 LYS 61 HA 0.03 -0.00 0.32 -0.75 4.32 3.91 2ri4B1 LYS 61 HB2 -0.00 -0.03 0.05 -0.04 1.87 1.85 2ri4B1 LYS 61 HB3 0.00 0.02 0.00 -0.04 1.79 1.77 2ri4B1 LYS 61 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.35 2ri4B1 LYS 61 HG3 -0.00 -0.07 0.01 -0.04 1.46 1.36 2ri4B1 LYS 61 HD2 -0.00 0.03 -0.07 -0.04 1.69 1.60 2ri4B1 LYS 61 HD3 0.00 0.05 -0.24 -0.04 1.68 1.45 2ri4B1 LYS 61 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.85 2ri4B1 LYS 61 HE3 -0.01 0.10 -0.01 -0.04 2.99 3.04 2ri4B1 ALA 62 H 0.01 0.37 0.07 -0.55 8.40 8.30 2ri4B1 ALA 62 HA 0.03 0.01 0.38 -0.75 4.34 4.01 2ri4B1 ALA 62 HB3 0.01 -0.00 0.13 -0.04 1.41 1.50 2ri4B1 HIS 63 H 0.23 0.76 0.04 -0.55 8.41 8.90 2ri4B1 HIS 63 HA 0.20 -0.04 0.43 -0.75 4.63 4.47 2ri4B1 HIS 63 HB2 0.63 0.03 0.08 -0.04 3.26 3.96 2ri4B1 HIS 63 HB3 0.35 0.07 0.02 -0.04 3.20 3.60 2ri4B1 HIS 63 HD2 0.37 -0.02 -0.00 -0.04 6.97 7.27 2ri4B1 HIS 63 HE1 0.33 0.01 -0.06 -0.04 7.75 7.99 2ri4B1 GLY 64 H 0.17 0.59 -0.36 -0.55 8.43 8.27 2ri4B1 GLY 64 HA2 0.07 0.02 0.21 -0.51 4.01 3.80 2ri4B1 GLY 64 HA3 0.05 0.10 -0.12 -0.51 4.01 3.53 2ri4B1 LYS 65 H 0.03 0.50 -0.04 -0.55 8.42 8.36 2ri4B1 LYS 65 HA 0.02 0.02 0.49 -0.75 4.32 4.10 2ri4B1 LYS 65 HB2 0.03 0.23 0.27 -0.04 1.87 2.36 2ri4B1 LYS 65 HB3 0.02 -0.05 0.05 -0.04 1.79 1.77 2ri4B1 LYS 65 HG2 -0.00 0.04 0.19 -0.04 1.46 1.65 2ri4B1 LYS 65 HG3 0.00 0.00 0.08 -0.04 1.46 1.51 2ri4B1 LYS 65 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.64 2ri4B1 LYS 65 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2ri4B1 LYS 65 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.86 2ri4B1 LYS 65 HE3 -0.01 0.06 -0.07 -0.04 2.99 2.93 2ri4B1 LYS 66 H 0.01 0.58 -0.09 -0.55 8.42 8.37 2ri4B1 LYS 66 HA 0.04 -0.05 0.15 -0.75 4.32 3.70 2ri4B1 LYS 66 HB2 -0.09 0.09 0.10 -0.04 1.87 1.93 2ri4B1 LYS 66 HB3 0.01 -0.05 0.07 -0.04 1.79 1.78 2ri4B1 LYS 66 HG2 0.03 -0.08 0.03 -0.04 1.46 1.41 2ri4B1 LYS 66 HG3 0.04 0.27 0.02 -0.04 1.46 1.75 2ri4B1 LYS 66 HD2 0.05 -0.03 0.00 -0.04 1.69 1.67 2ri4B1 LYS 66 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.65 2ri4B1 LYS 66 HE2 0.11 0.01 -0.02 -0.04 2.99 3.04 2ri4B1 LYS 66 HE3 0.11 -0.01 -0.03 -0.04 2.99 3.02 2ri4B1 VAL 67 H -0.05 0.71 -0.13 -0.55 8.24 8.22 2ri4B1 VAL 67 HA 0.07 0.03 0.64 -0.75 4.13 4.11 2ri4B1 VAL 67 HB 0.05 0.17 0.11 -0.04 2.12 2.41 2ri4B1 VAL 67 HG13 0.15 -0.02 -0.14 -0.04 0.97 0.92 2ri4B1 VAL 67 HG23 -0.14 0.01 -0.02 -0.04 0.95 0.77 2ri4B1 LEU 68 H 0.09 0.72 0.04 -0.55 8.37 8.68 2ri4B1 LEU 68 HA 0.29 0.04 0.46 -0.75 4.35 4.39 2ri4B1 LEU 68 HB2 0.07 0.27 0.18 -0.04 1.64 2.12 2ri4B1 LEU 68 HB3 0.10 -0.03 -0.01 -0.04 1.64 1.66 2ri4B1 LEU 68 HG 0.02 -0.13 -0.08 -0.04 1.64 1.42 2ri4B1 LEU 68 HD13 0.15 -0.01 -0.08 -0.04 0.93 0.95 2ri4B1 LEU 68 HD23 0.04 0.01 -0.07 -0.04 0.89 0.84 2ri4B1 ASP 69 H 0.12 0.66 -0.09 -0.55 8.40 8.54 2ri4B1 ASP 69 HA 0.20 0.09 0.77 -0.75 4.63 4.93 2ri4B1 ASP 69 HB2 0.08 0.12 -0.02 -0.04 2.71 2.85 2ri4B1 ASP 69 HB3 0.09 0.04 -0.02 -0.04 2.70 2.77 2ri4B1 SER 70 H 0.14 0.71 -0.03 -0.55 8.46 8.73 2ri4B1 SER 70 HA 0.18 -0.04 0.57 -0.75 4.49 4.45 2ri4B1 SER 70 HB2 0.17 -0.05 0.18 -0.04 3.95 4.21 2ri4B1 SER 70 HB3 0.14 0.11 0.33 -0.04 3.93 4.47 2ri4B1 PHE 71 H 0.34 0.16 -0.86 -0.55 8.34 7.43 2ri4B1 PHE 71 HA 0.12 0.05 0.56 -0.75 4.62 4.59 2ri4B1 PHE 71 HB2 0.12 0.14 0.12 -0.04 3.15 3.49 2ri4B1 PHE 71 HB3 0.27 0.10 0.00 -0.04 3.06 3.39 2ri4B1 PHE 71 HD2 -0.18 0.01 -0.02 -0.04 7.28 7.05 2ri4B1 PHE 71 HE2 -0.11 -0.03 -0.10 -0.04 7.38 7.10 2ri4B1 PHE 71 HZ -0.04 -0.04 -0.10 -0.04 7.32 7.10 2ri4B1 SER 72 H 0.34 0.35 -0.41 -0.55 8.46 8.19 2ri4B1 SER 72 HA 0.37 0.12 0.83 -0.75 4.49 5.06 2ri4B1 SER 72 HB2 0.26 0.11 0.23 -0.04 3.95 4.51 2ri4B1 SER 72 HB3 0.29 -0.06 0.00 -0.04 3.93 4.12 2ri4B1 ASN 73 H 0.13 0.48 0.07 -0.55 8.53 8.67 2ri4B1 ASN 73 HA -0.02 0.00 0.33 -0.75 4.76 4.32 2ri4B1 ASN 73 HB2 0.03 0.04 0.14 -0.04 2.88 3.05 2ri4B1 ASN 73 HB3 -0.04 0.10 0.07 -0.04 2.79 2.87 2ri4B1 ASN 73 HD21 -0.00 -0.02 0.02 -0.04 7.03 6.99 2ri4B1 ASN 73 HD22 -0.02 0.03 0.03 -0.04 7.74 7.74 2ri4B1 GLY 74 H 0.11 0.31 -0.61 -0.55 8.43 7.69 2ri4B1 GLY 74 HA2 -0.13 -0.03 0.30 -0.51 4.01 3.64 2ri4B1 GLY 74 HA3 0.16 0.09 0.12 -0.51 4.01 3.87 2ri4B1 MET 75 H -0.03 0.47 -0.28 -0.55 8.47 8.07 2ri4B1 MET 75 HA -0.12 -0.02 0.37 -0.75 4.52 3.99 2ri4B1 MET 75 HB2 -0.20 0.12 0.22 -0.04 2.15 2.25 2ri4B1 MET 75 HB3 -0.00 -0.02 -0.04 -0.04 2.03 1.93 2ri4B1 MET 75 HG2 -0.43 -0.02 0.02 -0.04 2.63 2.16 2ri4B1 MET 75 HG3 -0.10 -0.06 0.04 -0.04 2.56 2.40 2ri4B1 MET 75 HE3 -1.39 0.01 0.00 -0.04 2.10 0.69 2ri4B1 LYS 76 H -0.12 0.33 -0.43 -0.55 8.42 7.65 2ri4B1 LYS 76 HA -0.15 0.05 0.65 -0.75 4.32 4.11 2ri4B1 LYS 76 HB2 -0.41 0.34 0.23 -0.04 1.87 1.99 2ri4B1 LYS 76 HB3 -0.84 -0.08 0.03 -0.04 1.79 0.87 2ri4B1 LYS 76 HG2 -0.16 -0.04 0.02 -0.04 1.46 1.24 2ri4B1 LYS 76 HG3 -0.08 -0.01 -0.04 -0.04 1.46 1.29 2ri4B1 LYS 76 HD2 -0.05 0.00 -0.10 -0.04 1.69 1.50 2ri4B1 LYS 76 HD3 -0.13 -0.02 0.02 -0.04 1.68 1.51 2ri4B1 LYS 76 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2ri4B1 LYS 76 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 2ri4B1 HIS 77 H -0.27 0.44 0.02 -0.55 8.41 8.06 2ri4B1 HIS 77 HA -0.05 0.13 0.57 -0.75 4.63 4.53 2ri4B1 HIS 77 HB2 -0.13 0.03 0.13 -0.04 3.26 3.25 2ri4B1 HIS 77 HB3 -0.08 -0.15 0.09 -0.04 3.20 3.02 2ri4B1 HIS 77 HD2 -0.13 0.02 0.02 -0.04 6.97 6.84 2ri4B1 HIS 77 HE1 -0.03 0.01 -0.03 -0.04 7.75 7.66 2ri4B1 LEU 78 H -0.02 0.48 -0.21 -0.55 8.37 8.08 2ri4B1 LEU 78 HA -0.01 0.11 0.34 -0.75 4.35 4.03 2ri4B1 LEU 78 HB2 -0.03 -0.02 0.05 -0.04 1.64 1.61 2ri4B1 LEU 78 HB3 -0.03 -0.03 0.14 -0.04 1.64 1.67 2ri4B1 LEU 78 HG -0.06 0.16 -0.12 -0.04 1.64 1.58 2ri4B1 LEU 78 HD13 -0.05 -0.01 0.09 -0.04 0.93 0.91 2ri4B1 LEU 78 HD23 -0.08 -0.04 -0.02 -0.04 0.89 0.72 2ri4B1 ASP 79 H 0.02 -0.05 -0.64 -0.55 8.40 7.18 2ri4B1 ASP 79 HA -0.00 0.31 1.06 -0.75 4.63 5.24 2ri4B1 ASP 79 HB2 0.00 0.02 -0.01 -0.04 2.71 2.68 2ri4B1 ASP 79 HB3 -0.00 -0.06 0.04 -0.04 2.70 2.64 2ri4B1 ASP 80 H -0.01 0.10 0.00 -0.55 8.40 7.95 2ri4B1 ASP 80 HA -0.04 0.22 0.99 -0.75 4.63 5.04 2ri4B1 ASP 80 HB2 -0.07 0.06 0.12 -0.04 2.71 2.78 2ri4B1 ASP 80 HB3 -0.11 0.01 0.27 -0.04 2.70 2.83 2ri4B1 LEU 81 H -0.01 0.28 -0.65 -0.55 8.37 7.45 2ri4B1 LEU 81 HA -0.05 0.08 0.51 -0.75 4.35 4.13 2ri4B1 LEU 81 HB2 0.04 0.05 -0.08 -0.04 1.64 1.60 2ri4B1 LEU 81 HB3 0.14 -0.02 -0.07 -0.04 1.64 1.65 2ri4B1 LEU 81 HG 0.02 0.01 -0.07 -0.04 1.64 1.55 2ri4B1 LEU 81 HD13 0.01 -0.00 -0.09 -0.04 0.93 0.81 2ri4B1 LEU 81 HD23 0.13 0.05 -0.07 -0.04 0.89 0.96 2ri4B1 LYS 82 H -0.04 0.08 -0.39 -0.55 8.42 7.51 2ri4B1 LYS 82 HA -0.11 0.18 0.51 -0.75 4.32 4.15 2ri4B1 LYS 82 HB2 -0.13 -0.10 0.08 -0.04 1.87 1.68 2ri4B1 LYS 82 HB3 -0.34 0.06 -0.05 -0.04 1.79 1.42 2ri4B1 LYS 82 HG2 -0.19 0.09 -0.02 -0.04 1.46 1.30 2ri4B1 LYS 82 HG3 -0.02 -0.02 0.00 -0.04 1.46 1.38 2ri4B1 LYS 82 HD2 -0.28 0.02 -0.01 -0.04 1.69 1.37 2ri4B1 LYS 82 HD3 0.18 0.04 -0.01 -0.04 1.68 1.85 2ri4B1 LYS 82 HE2 -0.02 0.03 0.05 -0.04 2.99 3.02 2ri4B1 LYS 82 HE3 -0.06 -0.04 0.02 -0.04 2.99 2.87 2ri4B1 GLY 83 H -0.11 0.04 -0.07 -0.55 8.43 7.75 2ri4B1 GLY 83 HA2 -0.11 0.05 0.32 -0.51 4.01 3.76 2ri4B1 GLY 83 HA3 -0.13 0.03 0.34 -0.51 4.01 3.74 2ri4B1 THR 84 H -0.20 0.61 0.01 -0.55 8.28 8.16 2ri4B1 THR 84 HA -0.27 0.00 0.33 -0.75 4.39 3.69 2ri4B1 THR 84 HB -0.97 -0.03 -0.06 -0.04 4.32 3.23 2ri4B1 THR 84 HG23 -0.13 0.03 0.02 -0.04 1.22 1.10 2ri4B1 PHE 85 H -0.15 0.36 -0.61 -0.55 8.34 7.39 2ri4B1 PHE 85 HA -0.06 0.02 0.64 -0.75 4.62 4.47 2ri4B1 PHE 85 HB2 -0.11 0.22 0.08 -0.04 3.15 3.29 2ri4B1 PHE 85 HB3 -0.13 -0.10 0.10 -0.04 3.06 2.88 2ri4B1 PHE 85 HD2 -0.11 0.06 -0.00 -0.04 7.28 7.18 2ri4B1 PHE 85 HE2 -0.16 0.01 -0.02 -0.04 7.38 7.17 2ri4B1 PHE 85 HZ -0.24 0.05 0.04 -0.04 7.32 7.13 2ri4B1 ALA 86 H -0.05 0.52 -0.37 -0.55 8.40 7.94 2ri4B1 ALA 86 HA -0.01 0.12 0.65 -0.75 4.34 4.34 2ri4B1 ALA 86 HB3 -0.05 0.00 0.09 -0.04 1.41 1.41 2ri4B1 GLN 87 H -0.01 0.29 0.03 -0.55 8.47 8.24 2ri4B1 GLN 87 HA 0.01 0.08 0.34 -0.75 4.36 4.04 2ri4B1 GLN 87 HB2 -0.01 0.05 0.14 -0.04 2.15 2.29 2ri4B1 GLN 87 HB3 0.02 0.05 0.06 -0.04 2.02 2.11 2ri4B1 GLN 87 HG2 0.01 0.02 0.01 -0.04 2.40 2.39 2ri4B1 GLN 87 HG3 0.01 -0.04 0.10 -0.04 2.39 2.42 2ri4B1 GLN 87 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 2ri4B1 GLN 87 HE22 0.00 -0.01 0.02 -0.04 7.69 7.67 2ri4B1 LEU 88 H 0.10 0.13 -0.32 -0.55 8.37 7.74 2ri4B1 LEU 88 HA 0.10 0.12 0.84 -0.75 4.35 4.66 2ri4B1 LEU 88 HB2 0.20 0.06 0.04 -0.04 1.64 1.89 2ri4B1 LEU 88 HB3 0.29 0.02 0.08 -0.04 1.64 1.98 2ri4B1 LEU 88 HG 0.13 -0.09 -0.09 -0.04 1.64 1.54 2ri4B1 LEU 88 HD13 0.24 0.02 0.01 -0.04 0.93 1.16 2ri4B1 LEU 88 HD23 0.10 0.02 -0.04 -0.04 0.89 0.93 2ri4B1 SER 89 H 0.07 0.37 -0.24 -0.55 8.46 8.11 2ri4B1 SER 89 HA 0.03 0.07 0.69 -0.75 4.49 4.52 2ri4B1 SER 89 HB2 0.01 0.04 0.27 -0.04 3.95 4.23 2ri4B1 SER 89 HB3 0.04 0.11 0.19 -0.04 3.93 4.24 2ri4B1 GLU 90 H 0.05 0.15 -0.64 -0.55 8.60 7.61 2ri4B1 GLU 90 HA 0.03 0.07 0.41 -0.75 4.29 4.04 2ri4B1 GLU 90 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 2ri4B1 GLU 90 HB3 0.02 0.35 0.17 -0.04 1.99 2.49 2ri4B1 GLU 90 HG2 -0.01 -0.01 -0.16 -0.04 2.34 2.11 2ri4B1 GLU 90 HG3 -0.00 -0.04 -0.13 -0.04 2.34 2.12 2ri4B1 LEU 91 H -0.01 0.30 -0.02 -0.55 8.37 8.09 2ri4B1 LEU 91 HA -0.08 0.01 0.45 -0.75 4.35 3.97 2ri4B1 LEU 91 HB2 -0.08 0.06 0.22 -0.04 1.64 1.79 2ri4B1 LEU 91 HB3 -0.37 0.09 0.11 -0.04 1.64 1.43 2ri4B1 LEU 91 HG -0.19 0.01 -0.03 -0.04 1.64 1.38 2ri4B1 LEU 91 HD13 -0.06 -0.01 0.03 -0.04 0.93 0.86 2ri4B1 LEU 91 HD23 -0.07 0.00 0.02 -0.04 0.89 0.79 2ri4B1 HIS 92 H 0.06 0.49 -0.29 -0.55 8.41 8.12 2ri4B1 HIS 92 HA 0.00 -0.03 0.01 -0.75 4.63 3.86 2ri4B1 HIS 92 HB2 0.04 0.08 0.14 -0.04 3.26 3.47 2ri4B1 HIS 92 HB3 0.32 0.02 -0.08 -0.04 3.20 3.42 2ri4B1 HIS 92 HD2 0.07 -0.02 -0.06 -0.04 6.97 6.91 2ri4B1 HIS 92 HE1 0.03 -0.07 -0.00 -0.04 7.75 7.66 2ri4B1 CYS 93 H 0.14 0.50 -0.06 -0.55 8.50 8.53 2ri4B1 CYS 93 HA 0.13 0.19 0.36 -0.75 4.58 4.50 2ri4B1 CYS 93 HB2 0.10 0.10 0.17 -0.04 2.97 3.29 2ri4B1 CYS 93 HB3 0.10 0.00 0.03 -0.04 2.97 3.07 2ri4B1 ASP 94 H -0.01 0.35 -0.10 -0.55 8.40 8.09 2ri4B1 ASP 94 HA -0.02 0.17 0.52 -0.75 4.63 4.55 2ri4B1 ASP 94 HB2 -0.02 0.12 0.14 -0.04 2.71 2.91 2ri4B1 ASP 94 HB3 -0.01 -0.05 0.02 -0.04 2.70 2.63 2ri4B1 LYS 95 H -0.12 0.33 0.19 -0.55 8.42 8.27 2ri4B1 LYS 95 HA -0.18 0.14 0.83 -0.75 4.32 4.35 2ri4B1 LYS 95 HB2 -0.09 0.02 0.18 -0.04 1.87 1.94 2ri4B1 LYS 95 HB3 -0.08 -0.02 0.06 -0.04 1.79 1.70 2ri4B1 LYS 95 HG2 -0.04 0.01 0.04 -0.04 1.46 1.43 2ri4B1 LYS 95 HG3 -0.05 -0.02 -0.06 -0.04 1.46 1.29 2ri4B1 LYS 95 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.61 2ri4B1 LYS 95 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.60 2ri4B1 LYS 95 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.88 2ri4B1 LYS 95 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.89 2ri4B1 LEU 96 H -0.19 0.27 -0.03 -0.55 8.37 7.87 2ri4B1 LEU 96 HA -0.04 0.15 0.77 -0.75 4.35 4.47 2ri4B1 LEU 96 HB2 -0.09 0.18 0.03 -0.04 1.64 1.72 2ri4B1 LEU 96 HB3 -0.10 -0.11 0.07 -0.04 1.64 1.46 2ri4B1 LEU 96 HG -0.15 0.00 -0.17 -0.04 1.64 1.29 2ri4B1 LEU 96 HD13 -0.33 -0.04 -0.16 -0.04 0.93 0.36 2ri4B1 LEU 96 HD23 -0.06 0.01 -0.08 -0.04 0.89 0.72 2ri4B1 HIS 97 H -0.19 -0.01 -0.46 -0.55 8.41 7.20 2ri4B1 HIS 97 HA 0.05 0.41 0.36 -0.75 4.63 4.70 2ri4B1 HIS 97 HB2 0.13 0.11 -0.31 -0.04 3.26 3.16 2ri4B1 HIS 97 HB3 0.08 -0.10 0.00 -0.04 3.20 3.13 2ri4B1 HIS 97 HD2 0.06 -0.01 -0.23 -0.04 6.97 6.75 2ri4B1 HIS 97 HE1 0.03 -0.04 0.05 -0.04 7.75 7.75 2ri4B1 VAL 98 H -0.02 0.32 -0.65 -0.55 8.24 7.34 2ri4B1 VAL 98 HA -0.09 -0.09 0.41 -0.75 4.13 3.60 2ri4B1 VAL 98 HB -0.09 -0.05 -0.08 -0.04 2.12 1.86 2ri4B1 VAL 98 HG13 -0.55 -0.01 -0.10 -0.04 0.97 0.27 2ri4B1 VAL 98 HG23 -0.62 0.02 -0.03 -0.04 0.95 0.27 2ri4B1 ASP 99 H 0.00 0.00 0.26 -0.55 8.40 8.12 2ri4B1 ASP 99 HA -0.05 0.26 0.63 -0.75 4.63 4.72 2ri4B1 ASP 99 HB2 -0.01 0.08 0.14 -0.04 2.71 2.87 2ri4B1 ASP 99 HB3 0.00 0.04 0.19 -0.04 2.70 2.90 2ri4B1 PRO 100 HA -0.96 -0.04 0.22 -0.51 4.44 3.15 2ri4B1 PRO 100 HB2 0.11 0.03 0.23 -0.04 2.28 2.61 2ri4B1 PRO 100 HB3 0.37 0.09 0.08 -0.04 2.02 2.52 2ri4B1 PRO 100 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 2ri4B1 PRO 100 HG3 0.10 0.15 0.13 -0.04 2.03 2.37 2ri4B1 PRO 100 HD2 -0.04 0.07 0.13 -0.04 3.68 3.81 2ri4B1 PRO 100 HD3 -0.00 0.27 0.25 -0.04 3.65 4.13 2ri4B1 GLU 101 H -0.17 0.29 -0.24 -0.55 8.60 7.94 2ri4B1 GLU 101 HA -0.05 0.19 0.79 -0.75 4.29 4.47 2ri4B1 GLU 101 HB2 -0.05 0.05 0.08 -0.04 2.09 2.14 2ri4B1 GLU 101 HB3 -0.05 0.01 0.12 -0.04 1.99 2.03 2ri4B1 GLU 101 HG2 -0.02 0.03 -0.00 -0.04 2.34 2.30 2ri4B1 GLU 101 HG3 -0.01 -0.05 -0.14 -0.04 2.34 2.10 2ri4B1 ASN 102 H -0.17 0.32 0.21 -0.55 8.53 8.35 2ri4B1 ASN 102 HA -0.02 0.00 0.23 -0.75 4.76 4.22 2ri4B1 ASN 102 HB2 -0.22 0.18 0.08 -0.04 2.88 2.87 2ri4B1 ASN 102 HB3 -0.00 0.00 0.04 -0.04 2.79 2.79 2ri4B1 ASN 102 HD21 0.22 -0.00 0.04 -0.04 7.03 7.25 2ri4B1 ASN 102 HD22 0.02 0.20 0.15 -0.04 7.74 8.07 2ri4B1 PHE 103 H -0.46 0.10 -0.47 -0.55 8.34 6.96 2ri4B1 PHE 103 HA -0.04 0.10 0.53 -0.75 4.62 4.46 2ri4B1 PHE 103 HB2 -0.05 0.06 0.09 -0.04 3.15 3.21 2ri4B1 PHE 103 HB3 -0.09 0.01 0.02 -0.04 3.06 2.96 2ri4B1 PHE 103 HD2 -0.11 0.09 -0.06 -0.04 7.28 7.17 2ri4B1 PHE 103 HE2 -0.13 0.02 -0.17 -0.04 7.38 7.06 2ri4B1 PHE 103 HZ -0.02 0.10 -0.21 -0.04 7.32 7.15 2ri4B1 LYS 104 H 0.09 0.20 -0.11 -0.55 8.42 8.04 2ri4B1 LYS 104 HA 0.08 0.08 0.34 -0.75 4.32 4.07 2ri4B1 LYS 104 HB2 0.01 0.17 0.20 -0.04 1.87 2.21 2ri4B1 LYS 104 HB3 0.03 -0.03 0.04 -0.04 1.79 1.79 2ri4B1 LYS 104 HG2 0.07 -0.01 0.08 -0.04 1.46 1.56 2ri4B1 LYS 104 HG3 0.05 0.12 0.09 -0.04 1.46 1.68 2ri4B1 LYS 104 HD2 0.03 -0.04 0.02 -0.04 1.69 1.66 2ri4B1 LYS 104 HD3 0.03 0.01 0.03 -0.04 1.68 1.72 2ri4B1 LYS 104 HE2 0.02 0.07 0.06 -0.04 2.99 3.09 2ri4B1 LYS 104 HE3 0.01 -0.02 0.09 -0.04 2.99 3.03 2ri4B1 LEU 105 H -0.03 0.31 -0.11 -0.55 8.37 7.99 2ri4B1 LEU 105 HA -0.08 -0.03 0.44 -0.75 4.35 3.92 2ri4B1 LEU 105 HB2 -0.06 0.05 -0.08 -0.04 1.64 1.51 2ri4B1 LEU 105 HB3 -0.13 0.02 -0.12 -0.04 1.64 1.36 2ri4B1 LEU 105 HG -0.53 0.00 -0.05 -0.04 1.64 1.02 2ri4B1 LEU 105 HD13 -0.60 -0.01 -0.01 -0.04 0.93 0.27 2ri4B1 LEU 105 HD23 -0.03 0.00 -0.22 -0.04 0.89 0.60 2ri4B1 LEU 106 H 0.07 0.51 -0.25 -0.55 8.37 8.15 2ri4B1 LEU 106 HA 0.08 -0.03 0.58 -0.75 4.35 4.22 2ri4B1 LEU 106 HB2 0.11 0.02 0.10 -0.04 1.64 1.83 2ri4B1 LEU 106 HB3 0.14 0.07 0.09 -0.04 1.64 1.90 2ri4B1 LEU 106 HG 0.11 -0.01 -0.16 -0.04 1.64 1.54 2ri4B1 LEU 106 HD13 0.06 -0.04 -0.06 -0.04 0.93 0.85 2ri4B1 LEU 106 HD23 0.14 -0.00 -0.07 -0.04 0.89 0.92 2ri4B1 GLY 107 H 0.11 0.64 0.04 -0.55 8.43 8.68 2ri4B1 GLY 107 HA2 0.13 -0.02 0.54 -0.51 4.01 4.15 2ri4B1 GLY 107 HA3 0.13 0.11 0.33 -0.51 4.01 4.06 2ri4B1 ASN 108 H 0.07 0.72 -0.12 -0.55 8.53 8.65 2ri4B1 ASN 108 HA 0.08 0.05 0.47 -0.75 4.76 4.60 2ri4B1 ASN 108 HB2 0.06 0.09 0.11 -0.04 2.88 3.10 2ri4B1 ASN 108 HB3 0.08 -0.06 -0.03 -0.04 2.79 2.74 2ri4B1 ASN 108 HD21 0.05 0.00 -0.07 -0.04 7.03 6.97 2ri4B1 ASN 108 HD22 0.06 -0.02 -0.05 -0.04 7.74 7.69 2ri4B1 VAL 109 H 0.08 0.80 0.13 -0.55 8.24 8.70 2ri4B1 VAL 109 HA 0.06 -0.04 0.48 -0.75 4.13 3.87 2ri4B1 VAL 109 HB 0.09 0.13 0.20 -0.04 2.12 2.50 2ri4B1 VAL 109 HG13 0.03 -0.06 0.02 -0.04 0.97 0.91 2ri4B1 VAL 109 HG23 0.19 -0.01 0.02 -0.04 0.95 1.11 2ri4B1 LEU 110 H 0.02 0.49 -0.55 -0.55 8.37 7.78 2ri4B1 LEU 110 HA -0.04 -0.03 0.44 -0.75 4.35 3.97 2ri4B1 LEU 110 HB2 -0.07 0.26 0.16 -0.04 1.64 1.95 2ri4B1 LEU 110 HB3 -0.10 0.14 0.01 -0.04 1.64 1.66 2ri4B1 LEU 110 HG -0.22 -0.02 -0.01 -0.04 1.64 1.35 2ri4B1 LEU 110 HD13 -0.89 -0.01 -0.04 -0.04 0.93 -0.05 2ri4B1 LEU 110 HD23 -0.06 -0.03 -0.00 -0.04 0.89 0.76 2ri4B1 VAL 111 H 0.03 0.56 -0.28 -0.55 8.24 8.00 2ri4B1 VAL 111 HA -0.05 0.02 0.53 -0.75 4.13 3.88 2ri4B1 VAL 111 HB 0.13 0.01 0.06 -0.04 2.12 2.27 2ri4B1 VAL 111 HG13 0.35 -0.02 -0.03 -0.04 0.97 1.23 2ri4B1 VAL 111 HG23 0.10 0.11 0.04 -0.04 0.95 1.16 2ri4B1 VAL 112 H 0.04 0.58 0.07 -0.55 8.24 8.38 2ri4B1 VAL 112 HA 0.04 0.02 0.52 -0.75 4.13 3.95 2ri4B1 VAL 112 HB 0.01 0.03 0.00 -0.04 2.12 2.12 2ri4B1 VAL 112 HG13 0.03 -0.01 0.01 -0.04 0.97 0.96 2ri4B1 VAL 112 HG23 0.05 -0.00 0.08 -0.04 0.95 1.04 2ri4B1 VAL 113 H -0.02 0.57 -0.27 -0.55 8.24 7.97 2ri4B1 VAL 113 HA -0.02 -0.02 0.27 -0.75 4.13 3.61 2ri4B1 VAL 113 HB -0.04 0.15 0.18 -0.04 2.12 2.37 2ri4B1 VAL 113 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 2ri4B1 VAL 113 HG23 -0.01 0.00 -0.02 -0.04 0.95 0.88 2ri4B1 LEU 114 H -0.17 0.48 -0.14 -0.55 8.37 8.01 2ri4B1 LEU 114 HA -0.03 -0.05 0.36 -0.75 4.35 3.87 2ri4B1 LEU 114 HB2 -0.82 0.10 0.15 -0.04 1.64 1.03 2ri4B1 LEU 114 HB3 -0.95 -0.05 -0.04 -0.04 1.64 0.55 2ri4B1 LEU 114 HG -0.15 0.35 0.13 -0.04 1.64 1.92 2ri4B1 LEU 114 HD13 -0.22 -0.02 -0.03 -0.04 0.93 0.62 2ri4B1 LEU 114 HD23 0.02 -0.04 -0.02 -0.04 0.89 0.81 2ri4B1 ALA 115 H -0.45 0.52 -0.11 -0.55 8.40 7.82 2ri4B1 ALA 115 HA -0.06 0.01 0.60 -0.75 4.34 4.14 2ri4B1 ALA 115 HB3 0.19 0.03 0.09 -0.04 1.41 1.68 2ri4B1 ARG 116 H -0.06 0.49 -0.36 -0.55 8.46 7.97 2ri4B1 ARG 116 HA -0.05 0.04 0.66 -0.75 4.34 4.23 2ri4B1 ARG 116 HB2 -0.04 0.06 0.14 -0.04 1.90 2.02 2ri4B1 ARG 116 HB3 -0.06 0.00 0.11 -0.04 1.80 1.81 2ri4B1 ARG 116 HG2 -0.11 -0.03 0.04 -0.04 1.67 1.52 2ri4B1 ARG 116 HG3 -0.05 -0.02 0.03 -0.04 1.67 1.58 2ri4B1 ARG 116 HD2 -0.06 -0.04 -0.02 -0.04 3.22 3.06 2ri4B1 ARG 116 HD3 -0.04 -0.00 -0.03 -0.04 3.22 3.10 2ri4B1 HIS 117 H 0.01 0.41 0.02 -0.55 8.41 8.31 2ri4B1 HIS 117 HA -0.20 0.09 0.46 -0.75 4.63 4.23 2ri4B1 HIS 117 HB2 -0.28 0.06 0.10 -0.04 3.26 3.10 2ri4B1 HIS 117 HB3 -0.85 -0.02 -0.01 -0.04 3.20 2.28 2ri4B1 HIS 117 HD2 -0.22 0.01 0.05 -0.04 6.97 6.76 2ri4B1 HIS 117 HE1 -0.09 -0.00 -0.06 -0.04 7.75 7.55 2ri4B1 HIS 118 H 0.05 0.21 -0.24 -0.55 8.41 7.89 2ri4B1 HIS 118 HA 0.09 0.18 0.83 -0.75 4.63 4.98 2ri4B1 HIS 118 HB2 0.26 0.15 -0.00 -0.04 3.26 3.63 2ri4B1 HIS 118 HB3 0.37 -0.10 -0.01 -0.04 3.20 3.41 2ri4B1 HIS 118 HD2 -0.03 0.00 -0.06 -0.04 6.97 6.83 2ri4B1 HIS 118 HE1 -0.28 -0.13 -0.03 -0.04 7.75 7.26 2ri4B1 GLY 119 H 0.07 0.22 -0.19 -0.55 8.43 7.98 2ri4B1 GLY 119 HA2 0.07 0.21 0.36 -0.51 4.01 4.13 2ri4B1 GLY 119 HA3 0.06 -0.03 0.40 -0.51 4.01 3.93 2ri4B1 SER 120 H 0.08 0.16 0.22 -0.55 8.46 8.37 2ri4B1 SER 120 HA 0.08 0.11 0.17 -0.75 4.49 4.09 2ri4B1 SER 120 HB2 0.04 -0.00 0.08 -0.04 3.95 4.03 2ri4B1 SER 120 HB3 0.04 -0.00 0.11 -0.04 3.93 4.04 2ri4B1 GLU 121 H 0.14 0.33 -0.22 -0.55 8.60 8.31 2ri4B1 GLU 121 HA 0.10 0.04 0.54 -0.75 4.29 4.21 2ri4B1 GLU 121 HB2 0.21 0.26 0.12 -0.04 2.09 2.64 2ri4B1 GLU 121 HB3 0.28 -0.02 -0.05 -0.04 1.99 2.16 2ri4B1 GLU 121 HG2 0.11 -0.04 0.08 -0.04 2.34 2.45 2ri4B1 GLU 121 HG3 0.11 -0.02 0.04 -0.04 2.34 2.44 2ri4B1 PHE 122 H 0.25 0.46 -0.57 -0.55 8.34 7.93 2ri4B1 PHE 122 HA -0.25 0.02 0.37 -0.75 4.62 4.01 2ri4B1 PHE 122 HB2 0.06 -0.02 -0.12 -0.04 3.15 3.03 2ri4B1 PHE 122 HB3 0.01 0.12 0.09 -0.04 3.06 3.24 2ri4B1 PHE 122 HD2 -0.49 0.01 -0.08 -0.04 7.28 6.69 2ri4B1 PHE 122 HE2 -0.29 0.02 -0.07 -0.04 7.38 7.00 2ri4B1 PHE 122 HZ -0.08 0.00 -0.01 -0.04 7.32 7.19 2ri4B1 THR 123 H -0.10 0.46 0.01 -0.55 8.28 8.10 2ri4B1 THR 123 HA -0.05 0.20 0.16 -0.75 4.39 3.94 2ri4B1 THR 123 HB -0.05 0.01 0.11 -0.04 4.32 4.35 2ri4B1 THR 123 HG23 -0.02 0.09 0.10 -0.04 1.22 1.35 2ri4B1 PRO 124 HA -0.11 0.11 0.56 -0.51 4.44 4.49 2ri4B1 PRO 124 HB2 -0.05 -0.02 0.07 -0.04 2.28 2.24 2ri4B1 PRO 124 HB3 -0.04 0.05 0.10 -0.04 2.02 2.09 2ri4B1 PRO 124 HG2 -0.02 0.05 0.10 -0.04 2.03 2.11 2ri4B1 PRO 124 HG3 -0.02 0.08 0.12 -0.04 2.03 2.17 2ri4B1 PRO 124 HD2 -0.04 0.08 0.22 -0.04 3.68 3.91 2ri4B1 PRO 124 HD3 -0.03 0.25 0.12 -0.04 3.65 3.95 2ri4B1 LEU 125 H -0.09 0.12 -0.30 -0.55 8.37 7.56 2ri4B1 LEU 125 HA -0.08 0.11 0.60 -0.75 4.35 4.24 2ri4B1 LEU 125 HB2 -0.05 0.01 0.06 -0.04 1.64 1.62 2ri4B1 LEU 125 HB3 -0.06 0.04 -0.01 -0.04 1.64 1.57 2ri4B1 LEU 125 HG -0.03 0.03 0.03 -0.04 1.64 1.62 2ri4B1 LEU 125 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.87 2ri4B1 LEU 125 HD23 -0.04 -0.01 0.06 -0.04 0.89 0.86 2ri4B1 LEU 126 H -0.23 0.56 -0.27 -0.55 8.37 7.88 2ri4B1 LEU 126 HA -0.13 0.09 0.81 -0.75 4.35 4.37 2ri4B1 LEU 126 HB2 -0.18 -0.07 0.07 -0.04 1.64 1.42 2ri4B1 LEU 126 HB3 -0.49 0.08 -0.08 -0.04 1.64 1.11 2ri4B1 LEU 126 HG 0.00 -0.06 0.07 -0.04 1.64 1.62 2ri4B1 LEU 126 HD13 -0.01 0.03 0.04 -0.04 0.93 0.96 2ri4B1 LEU 126 HD23 -0.33 0.02 0.02 -0.04 0.89 0.56 2ri4B1 GLN 127 H -0.48 0.50 -0.11 -0.55 8.47 7.83 2ri4B1 GLN 127 HA -0.41 0.08 0.53 -0.75 4.36 3.81 2ri4B1 GLN 127 HB2 -0.21 0.19 0.15 -0.04 2.15 2.24 2ri4B1 GLN 127 HB3 -0.07 -0.04 -0.12 -0.04 2.02 1.76 2ri4B1 GLN 127 HG2 0.02 -0.02 -0.01 -0.04 2.40 2.36 2ri4B1 GLN 127 HG3 -0.28 0.11 -0.02 -0.04 2.39 2.15 2ri4B1 GLN 127 HE21 0.07 -0.02 -0.05 -0.04 6.97 6.93 2ri4B1 GLN 127 HE22 0.13 -0.01 -0.08 -0.04 7.69 7.69 2ri4B1 ALA 128 H -0.11 0.20 -0.42 -0.55 8.40 7.53 2ri4B1 ALA 128 HA -0.01 0.06 -0.02 -0.75 4.34 3.61 2ri4B1 ALA 128 HB3 -0.04 0.03 0.03 -0.04 1.41 1.39 2ri4B1 GLU 129 H -0.07 0.25 -0.03 -0.55 8.60 8.22 2ri4B1 GLU 129 HA -0.10 0.02 0.50 -0.75 4.29 3.95 2ri4B1 GLU 129 HB2 -0.12 0.08 0.04 -0.04 2.09 2.05 2ri4B1 GLU 129 HB3 -0.21 -0.01 0.07 -0.04 1.99 1.79 2ri4B1 GLU 129 HG2 -0.08 0.16 0.26 -0.04 2.34 2.63 2ri4B1 GLU 129 HG3 -0.09 -0.01 0.18 -0.04 2.34 2.38 2ri4B1 PHE 130 H 0.04 0.41 -0.20 -0.55 8.34 8.04 2ri4B1 PHE 130 HA 0.03 -0.12 0.23 -0.75 4.62 4.01 2ri4B1 PHE 130 HB2 0.11 0.21 0.16 -0.04 3.15 3.59 2ri4B1 PHE 130 HB3 0.14 -0.04 0.03 -0.04 3.06 3.15 2ri4B1 PHE 130 HD2 0.01 0.16 0.07 -0.04 7.28 7.48 2ri4B1 PHE 130 HE2 -0.02 -0.00 0.02 -0.04 7.38 7.34 2ri4B1 PHE 130 HZ 0.58 0.04 0.05 -0.04 7.32 7.96 2ri4B1 GLN 131 H 0.09 0.34 -0.54 -0.55 8.47 7.82 2ri4B1 GLN 131 HA 0.11 -0.00 0.42 -0.75 4.36 4.13 2ri4B1 GLN 131 HB2 0.03 0.13 0.10 -0.04 2.15 2.37 2ri4B1 GLN 131 HB3 0.04 -0.07 -0.06 -0.04 2.02 1.90 2ri4B1 GLN 131 HG2 0.07 0.14 -0.37 -0.04 2.40 2.19 2ri4B1 GLN 131 HG3 0.03 -0.07 -0.17 -0.04 2.39 2.14 2ri4B1 GLN 131 HE21 0.11 -0.02 -0.07 -0.04 6.97 6.94 2ri4B1 GLN 131 HE22 0.13 0.00 -0.11 -0.04 7.69 7.68 2ri4B1 LYS 132 H 0.01 0.94 0.18 -0.55 8.42 9.00 2ri4B1 LYS 132 HA 0.01 0.02 0.53 -0.75 4.32 4.13 2ri4B1 LYS 132 HB2 -0.04 0.13 0.28 -0.04 1.87 2.20 2ri4B1 LYS 132 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.71 2ri4B1 LYS 132 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.42 2ri4B1 LYS 132 HG3 -0.01 0.08 0.06 -0.04 1.46 1.55 2ri4B1 LYS 132 HD2 -0.04 -0.03 0.04 -0.04 1.69 1.62 2ri4B1 LYS 132 HD3 -0.03 -0.01 0.04 -0.04 1.68 1.64 2ri4B1 LYS 132 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 2ri4B1 LYS 132 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.86 2ri4B1 VAL 133 H -0.01 0.33 -0.11 -0.55 8.24 7.91 2ri4B1 VAL 133 HA -0.01 0.02 0.27 -0.75 4.13 3.66 2ri4B1 VAL 133 HB 0.05 0.06 0.10 -0.04 2.12 2.28 2ri4B1 VAL 133 HG13 0.13 0.01 -0.19 -0.04 0.97 0.88 2ri4B1 VAL 133 HG23 -0.14 0.01 -0.03 -0.04 0.95 0.74 2ri4B1 VAL 134 H 0.15 0.72 -0.20 -0.55 8.24 8.36 2ri4B1 VAL 134 HA 0.24 -0.03 0.36 -0.75 4.13 3.94 2ri4B1 VAL 134 HB 0.15 -0.16 0.06 -0.04 2.12 2.13 2ri4B1 VAL 134 HG13 0.22 0.02 0.05 -0.04 0.97 1.22 2ri4B1 VAL 134 HG23 0.13 0.24 0.08 -0.04 0.95 1.36 2ri4B1 ALA 135 H 0.05 0.41 -0.74 -0.55 8.40 7.58 2ri4B1 ALA 135 HA 0.04 0.06 0.78 -0.75 4.34 4.47 2ri4B1 ALA 135 HB3 0.03 0.04 0.15 -0.04 1.41 1.58 2ri4B1 GLY 136 H 0.01 0.59 0.13 -0.55 8.43 8.61 2ri4B1 GLY 136 HA2 0.01 0.03 0.24 -0.51 4.01 3.78 2ri4B1 GLY 136 HA3 -0.00 0.07 0.33 -0.51 4.01 3.90 2ri4B1 VAL 137 H -0.04 0.60 -0.17 -0.55 8.24 8.08 2ri4B1 VAL 137 HA -0.23 0.01 0.24 -0.75 4.13 3.39 2ri4B1 VAL 137 HB -0.16 0.04 -0.00 -0.04 2.12 1.96 2ri4B1 VAL 137 HG13 -0.99 -0.01 -0.12 -0.04 0.97 -0.19 2ri4B1 VAL 137 HG23 -0.31 0.05 -0.02 -0.04 0.95 0.63 2ri4B1 ALA 138 H -0.02 0.29 -0.54 -0.55 8.40 7.59 2ri4B1 ALA 138 HA -0.01 -0.05 0.41 -0.75 4.34 3.94 2ri4B1 ALA 138 HB3 0.08 0.06 0.07 -0.04 1.41 1.58 2ri4B1 ASN 139 H -0.01 0.33 -0.53 -0.55 8.53 7.78 2ri4B1 ASN 139 HA 0.04 0.06 0.50 -0.75 4.76 4.60 2ri4B1 ASN 139 HB2 0.02 0.05 0.09 -0.04 2.88 3.01 2ri4B1 ASN 139 HB3 0.01 -0.04 -0.02 -0.04 2.79 2.69 2ri4B1 ASN 139 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.90 2ri4B1 ASN 139 HD22 0.01 -0.04 -0.05 -0.04 7.74 7.62 2ri4B1 ALA 140 H -0.01 1.03 0.17 -0.55 8.40 9.05 2ri4B1 ALA 140 HA 0.15 -0.05 0.35 -0.75 4.34 4.04 2ri4B1 ALA 140 HB3 0.05 0.02 0.07 -0.04 1.41 1.51 2ri4B1 LEU 141 H -0.27 0.30 -0.10 -0.55 8.37 7.76 2ri4B1 LEU 141 HA -0.17 0.01 0.39 -0.75 4.35 3.82 2ri4B1 LEU 141 HB2 -0.87 0.14 0.01 -0.04 1.64 0.88 2ri4B1 LEU 141 HB3 -1.44 -0.03 -0.10 -0.04 1.64 0.03 2ri4B1 LEU 141 HG -0.60 0.03 0.03 -0.04 1.64 1.05 2ri4B1 LEU 141 HD13 -1.07 -0.01 -0.07 -0.04 0.93 -0.26 2ri4B1 LEU 141 HD23 -0.25 0.01 -0.21 -0.04 0.89 0.39 2ri4B1 ALA 142 H -0.04 0.21 -0.58 -0.55 8.40 7.45 2ri4B1 ALA 142 HA 0.24 -0.00 0.39 -0.75 4.34 4.22 2ri4B1 ALA 142 HB3 0.17 -0.02 0.17 -0.04 1.41 1.69 2ri4B1 HIS 143 H 0.13 0.70 -0.29 -0.55 8.41 8.40 2ri4B1 HIS 143 HA 0.02 -0.03 0.41 -0.75 4.63 4.28 2ri4B1 HIS 143 HB2 0.00 0.40 0.20 -0.04 3.26 3.83 2ri4B1 HIS 143 HB3 0.01 -0.09 -0.07 -0.04 3.20 3.01 2ri4B1 HIS 143 HD2 0.00 0.14 0.01 -0.04 6.97 7.08 2ri4B1 HIS 143 HE1 0.00 -0.05 -0.01 -0.04 7.75 7.65 2ri4B1 ARG 144 H 0.12 0.23 -0.19 -0.55 8.46 8.06 2ri4B1 ARG 144 HA 0.08 0.08 0.38 -0.75 4.34 4.13 2ri4B1 ARG 144 HB2 0.08 0.12 0.05 -0.04 1.90 2.11 2ri4B1 ARG 144 HB3 0.06 -0.02 0.04 -0.04 1.80 1.84 2ri4B1 ARG 144 HG2 0.05 -0.03 -0.03 -0.04 1.67 1.61 2ri4B1 ARG 144 HG3 0.07 -0.03 -0.09 -0.04 1.67 1.58 2ri4B1 ARG 144 HD2 0.06 0.02 -0.44 -0.04 3.22 2.81 2ri4B1 ARG 144 HD3 0.04 0.01 -0.08 -0.04 3.22 3.15